----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:45:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P321 (150) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.907351381942332 0.000000000000000 0.000000000000000 b -4.453675690971166 7.713992577196485 0.000000000000000 c 0.000000000000000 0.000000000000000 5.048712760000000 Atomic positions (fractional): *1 F 0.74022893549026 0.22639745496023 0.68844095562059 18.998 2 F 0.77360254503977 0.51383148053003 0.68844095562059 18.998 3 F 0.48616851946997 0.25977106450974 0.68844095562059 18.998 4 F 0.51383148053003 0.77360254503977 0.31155904437941 18.998 5 F 0.25977106450974 0.48616851946997 0.31155904437941 18.998 6 F 0.22639745496023 0.74022893549026 0.31155904437941 18.998 *7 F 0.59637248248882 0.44275633718397 0.29864146661087 18.998 8 F 0.55724366281603 0.15361614530484 0.29864146661087 18.998 9 F 0.84638385469515 0.40362751751118 0.29864146661087 18.998 *10 F 0.08502916720771 0.90360875060100 0.80704610746609 18.998 11 F 0.09639124939900 0.18142041660671 0.80704610746609 18.998 12 F 0.81857958339329 0.91497083279229 0.80704610746609 18.998 13 F 0.18142041660671 0.09639124939900 0.19295389253391 18.998 14 F 0.91497083279229 0.81857958339329 0.19295389253391 18.998 15 F 0.90360875060100 0.08502916720771 0.19295389253391 18.998 16 F 0.44275633718397 0.59637248248882 0.70135853338913 18.998 17 F 0.40362751751118 0.84638385469515 0.70135853338913 18.998 18 F 0.15361614530484 0.55724366281603 0.70135853338913 18.998 *19 Na 0.00000000000000 0.28894426384057 0.50000000000000 22.990 20 Na 0.28894426384057 0.00000000000000 0.50000000000000 22.990 21 Na 0.71105573615942 0.71105573615942 0.50000000000000 22.990 *22 Na 0.00000000000000 0.62350226020228 0.00000000000000 22.990 23 Na 0.62350226020228 0.00000000000000 0.00000000000000 22.990 24 Na 0.37649773979772 0.37649773979772 0.00000000000000 22.990 *25 Si 0.66666666666667 0.33333333333333 0.49374291658547 28.085 26 Si 0.33333333333333 0.66666666666667 0.50625708341453 28.085 *27 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.907351381942332 0.000000000000000 0.000000000000000 b -4.453675690971166 7.713992577196485 0.000000000000000 c 0.000000000000000 0.000000000000000 5.048712760000000 Atomic positions (fractional): *1 F 0.74022893549026 0.22639745496023 0.68844095562059 18.998 > 1 2 F 0.77360254503977 0.51383148053003 0.68844095562059 18.998 > 2 3 F 0.48616851946997 0.25977106450974 0.68844095562059 18.998 > 3 4 F 0.51383148053003 0.77360254503977 0.31155904437941 18.998 > 4 5 F 0.25977106450974 0.48616851946997 0.31155904437941 18.998 > 5 6 F 0.22639745496023 0.74022893549026 0.31155904437941 18.998 > 6 *7 F 0.59637248248882 0.44275633718397 0.29864146661087 18.998 > 7 8 F 0.55724366281603 0.15361614530484 0.29864146661087 18.998 > 8 9 F 0.84638385469515 0.40362751751118 0.29864146661087 18.998 > 9 *10 F 0.08502916720771 0.90360875060100 0.80704610746609 18.998 > 10 11 F 0.09639124939900 0.18142041660671 0.80704610746609 18.998 > 11 12 F 0.81857958339329 0.91497083279229 0.80704610746609 18.998 > 12 13 F 0.18142041660671 0.09639124939900 0.19295389253391 18.998 > 13 14 F 0.91497083279229 0.81857958339329 0.19295389253391 18.998 > 14 15 F 0.90360875060100 0.08502916720771 0.19295389253391 18.998 > 15 16 F 0.44275633718397 0.59637248248882 0.70135853338913 18.998 > 16 17 F 0.40362751751118 0.84638385469515 0.70135853338913 18.998 > 17 18 F 0.15361614530484 0.55724366281603 0.70135853338913 18.998 > 18 *19 Na 0.00000000000000 0.28894426384057 0.50000000000000 22.990 > 19 20 Na 0.28894426384057 0.00000000000000 0.50000000000000 22.990 > 20 21 Na 0.71105573615942 0.71105573615942 0.50000000000000 22.990 > 21 *22 Na 0.00000000000000 0.62350226020228 0.00000000000000 22.990 > 22 23 Na 0.62350226020228 0.00000000000000 0.00000000000000 22.990 > 23 24 Na 0.37649773979772 0.37649773979772 0.00000000000000 22.990 > 24 *25 Si 0.66666666666667 0.33333333333333 0.49374291658547 28.085 > 25 26 Si 0.33333333333333 0.66666666666667 0.50625708341453 28.085 > 26 *27 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 27 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.907351381942332 0.000000000000000 0.000000000000000 b -4.453675690971166 7.713992577196485 0.000000000000000 c 0.000000000000000 0.000000000000000 10.097425520000000 Atomic positions (fractional): *1 F 0.74022893549026 0.22639745496023 0.34422047781029 18.998 > 1 2 F 0.74022893549026 0.22639745496023 0.84422047781029 18.998 > 1 3 F 0.77360254503977 0.51383148053003 0.34422047781029 18.998 > 2 4 F 0.77360254503977 0.51383148053003 0.84422047781029 18.998 > 2 5 F 0.48616851946997 0.25977106450974 0.34422047781029 18.998 > 3 6 F 0.48616851946997 0.25977106450974 0.84422047781029 18.998 > 3 7 F 0.51383148053003 0.77360254503977 0.15577952218971 18.998 > 4 8 F 0.51383148053003 0.77360254503977 0.65577952218971 18.998 > 4 9 F 0.25977106450974 0.48616851946997 0.15577952218971 18.998 > 5 10 F 0.25977106450974 0.48616851946997 0.65577952218971 18.998 > 5 11 F 0.22639745496023 0.74022893549026 0.15577952218971 18.998 > 6 12 F 0.22639745496023 0.74022893549026 0.65577952218971 18.998 > 6 *13 F 0.59637248248882 0.44275633718397 0.14932073330544 18.998 > 7 14 F 0.59637248248882 0.44275633718397 0.64932073330544 18.998 > 7 15 F 0.55724366281603 0.15361614530484 0.14932073330544 18.998 > 8 16 F 0.55724366281603 0.15361614530484 0.64932073330544 18.998 > 8 17 F 0.84638385469515 0.40362751751118 0.14932073330544 18.998 > 9 18 F 0.84638385469515 0.40362751751118 0.64932073330544 18.998 > 9 *19 F 0.08502916720771 0.90360875060100 0.40352305373305 18.998 > 10 20 F 0.08502916720771 0.90360875060100 0.90352305373305 18.998 > 10 21 F 0.09639124939900 0.18142041660671 0.40352305373305 18.998 > 11 22 F 0.09639124939900 0.18142041660671 0.90352305373305 18.998 > 11 23 F 0.81857958339329 0.91497083279229 0.40352305373305 18.998 > 12 24 F 0.81857958339329 0.91497083279229 0.90352305373305 18.998 > 12 25 F 0.18142041660671 0.09639124939900 0.09647694626695 18.998 > 13 26 F 0.18142041660671 0.09639124939900 0.59647694626695 18.998 > 13 27 F 0.91497083279229 0.81857958339329 0.09647694626695 18.998 > 14 28 F 0.91497083279229 0.81857958339329 0.59647694626695 18.998 > 14 29 F 0.90360875060100 0.08502916720771 0.09647694626695 18.998 > 15 30 F 0.90360875060100 0.08502916720771 0.59647694626695 18.998 > 15 31 F 0.44275633718397 0.59637248248882 0.35067926669456 18.998 > 16 32 F 0.44275633718397 0.59637248248882 0.85067926669456 18.998 > 16 33 F 0.40362751751118 0.84638385469515 0.35067926669456 18.998 > 17 34 F 0.40362751751118 0.84638385469515 0.85067926669456 18.998 > 17 35 F 0.15361614530484 0.55724366281603 0.35067926669456 18.998 > 18 36 F 0.15361614530484 0.55724366281603 0.85067926669456 18.998 > 18 *37 Na 0.00000000000000 0.28894426384057 0.25000000000000 22.990 > 19 38 Na 0.00000000000000 0.28894426384057 0.75000000000000 22.990 > 19 39 Na 0.28894426384057 0.00000000000000 0.25000000000000 22.990 > 20 40 Na 0.28894426384057 0.00000000000000 0.75000000000000 22.990 > 20 41 Na 0.71105573615942 0.71105573615942 0.25000000000000 22.990 > 21 42 Na 0.71105573615942 0.71105573615942 0.75000000000000 22.990 > 21 *43 Na 0.00000000000000 0.62350226020228 0.00000000000000 22.990 > 22 44 Na 0.00000000000000 0.62350226020228 0.50000000000000 22.990 > 22 45 Na 0.62350226020228 0.00000000000000 0.00000000000000 22.990 > 23 46 Na 0.62350226020228 0.00000000000000 0.50000000000000 22.990 > 23 47 Na 0.37649773979772 0.37649773979772 0.00000000000000 22.990 > 24 48 Na 0.37649773979772 0.37649773979772 0.50000000000000 22.990 > 24 *49 Si 0.66666666666667 0.33333333333333 0.24687145829274 28.085 > 25 50 Si 0.66666666666667 0.33333333333333 0.74687145829274 28.085 > 25 51 Si 0.33333333333333 0.66666666666667 0.25312854170726 28.085 > 26 52 Si 0.33333333333333 0.66666666666667 0.75312854170726 28.085 > 26 *53 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 27 54 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 27 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8032221 -0.0000000 0.0000000 0.0000000 1.8032221 0.0000000 0.0000000 0.0000000 1.7880351 -------------------------- Born effective charges -------------------------- 1 F -0.9746837 0.1734575 -0.1958898 0.1620905 -0.8447941 0.1935711 -0.1910979 0.1938987 -0.8765925 2 F -0.7319699 -0.0219597 -0.0696926 -0.0333266 -1.0875078 -0.2664311 -0.0723722 -0.2624450 -0.8765925 3 F -1.0225631 -0.1344474 0.2655824 -0.1458143 -0.7969147 0.0728600 0.2634701 0.0685463 -0.8765925 4 F -0.9746837 -0.1734575 0.1958898 -0.1620905 -0.8447941 0.1935711 0.1910979 0.1938987 -0.8765925 5 F -0.7319699 0.0219597 0.0696926 0.0333266 -1.0875078 -0.2664311 0.0723722 -0.2624450 -0.8765925 6 F -1.0225631 0.1344474 -0.2655824 0.1458143 -0.7969147 0.0728600 -0.2634701 0.0685463 -0.8765925 7 F -0.9554166 0.1807363 -0.2349152 0.1790402 -0.8643784 0.1235644 -0.2324931 0.1207299 -0.8754929 8 F -0.7313502 -0.0496754 0.0104477 -0.0513714 -1.0884448 -0.2652247 0.0116914 -0.2617098 -0.8754929 9 F -1.0429257 -0.1285168 0.2244675 -0.1302129 -0.7768693 0.1416603 0.2208017 0.1409800 -0.8754929 10 F -0.9691492 0.1648324 0.2426967 0.1693889 -0.8310265 -0.1022363 0.2486428 -0.1044638 -0.8976586 11 F -0.7208351 -0.0260246 -0.0328091 -0.0214682 -1.0793406 0.2612997 -0.0338531 0.2675629 -0.8976586 12 F -1.0102792 -0.1456425 -0.2098876 -0.1410860 -0.7898965 -0.1590634 -0.2147898 -0.1630991 -0.8976586 13 F -0.9691492 -0.1648324 -0.2426967 -0.1693889 -0.8310265 -0.1022363 -0.2486428 -0.1044638 -0.8976586 14 F -0.7208351 0.0260246 0.0328091 0.0214682 -1.0793406 0.2612997 0.0338531 0.2675629 -0.8976586 15 F -1.0102792 0.1456425 0.2098876 0.1410860 -0.7898965 -0.1590634 0.2147898 -0.1630991 -0.8976586 16 F -1.0429257 0.1285168 -0.2244675 0.1302129 -0.7768693 0.1416603 -0.2208017 0.1409800 -0.8754929 17 F -0.7313502 0.0496754 -0.0104477 0.0513714 -1.0884448 -0.2652247 -0.0116914 -0.2617098 -0.8754929 18 F -0.9554166 -0.1807363 0.2349152 -0.1790402 -0.8643784 0.1235644 0.2324931 0.1207299 -0.8754929 19 Na 1.0736540 -0.0119487 0.0034046 -0.0119487 1.0874511 0.0019657 0.0256463 0.0148069 0.9768705 20 Na 1.0943497 0.0000000 0.0000000 0.0000000 1.0667554 -0.0039313 -0.0000000 -0.0296137 0.9768705 21 Na 1.0736540 0.0119487 -0.0034046 0.0119487 1.0874511 0.0019657 -0.0256463 0.0148069 0.9768705 22 Na 1.0951489 0.0114326 0.0011865 0.0114326 1.0819476 0.0006850 0.0187081 0.0108011 1.1152554 23 Na 1.0753470 -0.0000000 0.0000000 0.0000000 1.1017495 -0.0013701 -0.0000000 -0.0216022 1.1152554 24 Na 1.0951489 -0.0114326 -0.0011865 -0.0114326 1.0819476 0.0006850 -0.0187081 0.0108011 1.1152554 25 Si 3.2804166 -0.0117634 -0.0000000 0.0117634 3.2804166 -0.0000000 -0.0000000 -0.0000000 3.1742670 26 Si 3.2804166 0.0117634 -0.0000000 -0.0117634 3.2804166 -0.0000000 -0.0000000 -0.0000000 3.1742670 27 Si 3.2502098 -0.0000000 -0.0000000 0.0000000 3.2502098 -0.0000000 -0.0000000 -0.0000000 3.2735526 ---------------------------------------------------------------------------- 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: 162/162 Permutation basis: 6642/6642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1150 Number of blocks in projector: 536 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 524 Use submatrix version of eigh solver. (1) Block: 524 / 524 (2) Block: 250 / 524 (2) 231 eigenvectors found. (2) Block: 524 / 524 (2) 259 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 505 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 146 Use standard eigh solver. Tree of FC basis block matrices: - (1150, 1108), data: False |-- (146, 139), data: True |-- (480, 464), data: True |-- (524, 505), data: False |-- (524, 505), data: False |-- (524, 15), data: (524, 34) @ (34, 15) |-- (274, 259), data: True |-- (250, 231), data: True ----- Solver_atoms: 1 -- 54 / 54 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 560 - Time: 0.689 Solver_block: 200 / 560 - Time: 0.681 Solver_block: 300 / 560 - Time: 0.685 Solver_block: 400 / 560 - Time: 0.675 Solver_block: 500 / 560 - Time: 0.742 Solver_block: 560 / 560 - Time: 0.497 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.009 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 162/162 Permutation basis: 6642/6642 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1150 Number of blocks in projector: 536 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 524 Use submatrix version of eigh solver. (1) Block: 524 / 524 (2) Block: 250 / 524 (2) 231 eigenvectors found. (2) Block: 524 / 524 (2) 259 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 505 eigenvectors found. (1) Complementary block size: 18 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 146 Use standard eigh solver. Tree of FC basis block matrices: - (1150, 1108), data: False |-- (146, 139), data: True |-- (480, 464), data: True |-- (524, 505), data: False |-- (524, 505), data: False |-- (524, 15), data: (524, 34) @ (34, 15) |-- (274, 259), data: True |-- (250, 231), 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 2026-01-07 19:45:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:45:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P321 (150) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.907351381942332 0.000000000000000 0.000000000000000 b -4.453675690971166 7.713992577196485 0.000000000000000 c 0.000000000000000 0.000000000000000 5.048712760000000 Atomic positions (fractional): 1 F 0.74022893549026 0.22639745496023 0.68844095562059 18.998 2 F 0.77360254503977 0.51383148053003 0.68844095562059 18.998 3 F 0.48616851946997 0.25977106450974 0.68844095562059 18.998 4 F 0.51383148053003 0.77360254503977 0.31155904437941 18.998 5 F 0.25977106450974 0.48616851946997 0.31155904437941 18.998 6 F 0.22639745496023 0.74022893549026 0.31155904437941 18.998 7 F 0.59637248248882 0.44275633718397 0.29864146661087 18.998 8 F 0.55724366281603 0.15361614530484 0.29864146661087 18.998 9 F 0.84638385469515 0.40362751751118 0.29864146661087 18.998 10 F 0.08502916720771 0.90360875060100 0.80704610746609 18.998 11 F 0.09639124939900 0.18142041660671 0.80704610746609 18.998 12 F 0.81857958339329 0.91497083279229 0.80704610746609 18.998 13 F 0.18142041660671 0.09639124939900 0.19295389253391 18.998 14 F 0.91497083279229 0.81857958339329 0.19295389253391 18.998 15 F 0.90360875060100 0.08502916720771 0.19295389253391 18.998 16 F 0.44275633718397 0.59637248248882 0.70135853338913 18.998 17 F 0.40362751751118 0.84638385469515 0.70135853338913 18.998 18 F 0.15361614530484 0.55724366281603 0.70135853338913 18.998 19 Na 0.00000000000000 0.28894426384057 0.50000000000000 22.990 20 Na 0.28894426384057 0.00000000000000 0.50000000000000 22.990 21 Na 0.71105573615942 0.71105573615942 0.50000000000000 22.990 22 Na 0.00000000000000 0.62350226020228 0.00000000000000 22.990 23 Na 0.62350226020228 0.00000000000000 0.00000000000000 22.990 24 Na 0.37649773979772 0.37649773979772 0.00000000000000 22.990 25 Si 0.66666666666667 0.33333333333333 0.49374291658547 28.085 26 Si 0.33333333333333 0.66666666666667 0.50625708341453 28.085 27 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.907351381942332 0.000000000000000 0.000000000000000 b -4.453675690971166 7.713992577196485 0.000000000000000 c 0.000000000000000 0.000000000000000 10.097425520000000 Atomic positions (fractional): 1 F 0.74022893549026 0.22639745496023 0.34422047781029 18.998 > 1 2 F 0.74022893549026 0.22639745496023 0.84422047781029 18.998 > 1 3 F 0.77360254503977 0.51383148053003 0.34422047781029 18.998 > 3 4 F 0.77360254503977 0.51383148053003 0.84422047781029 18.998 > 3 5 F 0.48616851946997 0.25977106450974 0.34422047781029 18.998 > 5 6 F 0.48616851946997 0.25977106450974 0.84422047781029 18.998 > 5 7 F 0.51383148053003 0.77360254503977 0.15577952218971 18.998 > 7 8 F 0.51383148053003 0.77360254503977 0.65577952218971 18.998 > 7 9 F 0.25977106450974 0.48616851946997 0.15577952218971 18.998 > 9 10 F 0.25977106450974 0.48616851946997 0.65577952218971 18.998 > 9 11 F 0.22639745496023 0.74022893549026 0.15577952218971 18.998 > 11 12 F 0.22639745496023 0.74022893549026 0.65577952218971 18.998 > 11 13 F 0.59637248248882 0.44275633718397 0.14932073330544 18.998 > 13 14 F 0.59637248248882 0.44275633718397 0.64932073330544 18.998 > 13 15 F 0.55724366281603 0.15361614530484 0.14932073330544 18.998 > 15 16 F 0.55724366281603 0.15361614530484 0.64932073330544 18.998 > 15 17 F 0.84638385469515 0.40362751751118 0.14932073330544 18.998 > 17 18 F 0.84638385469515 0.40362751751118 0.64932073330544 18.998 > 17 19 F 0.08502916720771 0.90360875060100 0.40352305373305 18.998 > 19 20 F 0.08502916720771 0.90360875060100 0.90352305373305 18.998 > 19 21 F 0.09639124939900 0.18142041660671 0.40352305373305 18.998 > 21 22 F 0.09639124939900 0.18142041660671 0.90352305373305 18.998 > 21 23 F 0.81857958339329 0.91497083279229 0.40352305373305 18.998 > 23 24 F 0.81857958339329 0.91497083279229 0.90352305373305 18.998 > 23 25 F 0.18142041660671 0.09639124939900 0.09647694626695 18.998 > 25 26 F 0.18142041660671 0.09639124939900 0.59647694626695 18.998 > 25 27 F 0.91497083279229 0.81857958339329 0.09647694626695 18.998 > 27 28 F 0.91497083279229 0.81857958339329 0.59647694626695 18.998 > 27 29 F 0.90360875060100 0.08502916720771 0.09647694626695 18.998 > 29 30 F 0.90360875060100 0.08502916720771 0.59647694626695 18.998 > 29 31 F 0.44275633718397 0.59637248248882 0.35067926669456 18.998 > 31 32 F 0.44275633718397 0.59637248248882 0.85067926669456 18.998 > 31 33 F 0.40362751751118 0.84638385469515 0.35067926669456 18.998 > 33 34 F 0.40362751751118 0.84638385469515 0.85067926669456 18.998 > 33 35 F 0.15361614530484 0.55724366281603 0.35067926669456 18.998 > 35 36 F 0.15361614530484 0.55724366281603 0.85067926669456 18.998 > 35 37 Na 0.00000000000000 0.28894426384057 0.25000000000000 22.990 > 37 38 Na 0.00000000000000 0.28894426384057 0.75000000000000 22.990 > 37 39 Na 0.28894426384057 0.00000000000000 0.25000000000000 22.990 > 39 40 Na 0.28894426384057 0.00000000000000 0.75000000000000 22.990 > 39 41 Na 0.71105573615942 0.71105573615942 0.25000000000000 22.990 > 41 42 Na 0.71105573615942 0.71105573615942 0.75000000000000 22.990 > 41 43 Na 0.00000000000000 0.62350226020228 0.00000000000000 22.990 > 43 44 Na 0.00000000000000 0.62350226020228 0.50000000000000 22.990 > 43 45 Na 0.62350226020228 0.00000000000000 0.00000000000000 22.990 > 45 46 Na 0.62350226020228 0.00000000000000 0.50000000000000 22.990 > 45 47 Na 0.37649773979772 0.37649773979772 0.00000000000000 22.990 > 47 48 Na 0.37649773979772 0.37649773979772 0.50000000000000 22.990 > 47 49 Si 0.66666666666667 0.33333333333333 0.24687145829274 28.085 > 49 50 Si 0.66666666666667 0.33333333333333 0.74687145829274 28.085 > 49 51 Si 0.33333333333333 0.66666666666667 0.25312854170726 28.085 > 51 52 Si 0.33333333333333 0.66666666666667 0.75312854170726 28.085 > 51 53 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 53 54 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8032221 -0.0000000 0.0000000 0.0000000 1.8032221 0.0000000 0.0000000 0.0000000 1.7880351 -------------------------- Born effective charges -------------------------- 1 F -0.9746837 0.1734575 -0.1958898 0.1620905 -0.8447941 0.1935711 -0.1910979 0.1938987 -0.8765925 2 F -0.7319699 -0.0219597 -0.0696926 -0.0333266 -1.0875078 -0.2664311 -0.0723722 -0.2624450 -0.8765925 3 F -1.0225631 -0.1344474 0.2655824 -0.1458143 -0.7969147 0.0728600 0.2634701 0.0685463 -0.8765925 4 F -0.9746837 -0.1734575 0.1958898 -0.1620905 -0.8447941 0.1935711 0.1910979 0.1938987 -0.8765925 5 F -0.7319699 0.0219597 0.0696926 0.0333266 -1.0875078 -0.2664311 0.0723722 -0.2624450 -0.8765925 6 F -1.0225631 0.1344474 -0.2655824 0.1458143 -0.7969147 0.0728600 -0.2634701 0.0685463 -0.8765925 7 F -0.9554166 0.1807363 -0.2349152 0.1790402 -0.8643784 0.1235644 -0.2324931 0.1207299 -0.8754929 8 F -0.7313502 -0.0496754 0.0104477 -0.0513714 -1.0884448 -0.2652247 0.0116914 -0.2617098 -0.8754929 9 F -1.0429257 -0.1285168 0.2244675 -0.1302129 -0.7768693 0.1416603 0.2208017 0.1409800 -0.8754929 10 F -0.9691492 0.1648324 0.2426967 0.1693889 -0.8310265 -0.1022363 0.2486428 -0.1044638 -0.8976586 11 F -0.7208351 -0.0260246 -0.0328091 -0.0214682 -1.0793406 0.2612997 -0.0338531 0.2675629 -0.8976586 12 F -1.0102792 -0.1456425 -0.2098876 -0.1410860 -0.7898965 -0.1590634 -0.2147898 -0.1630991 -0.8976586 13 F -0.9691492 -0.1648324 -0.2426967 -0.1693889 -0.8310265 -0.1022363 -0.2486428 -0.1044638 -0.8976586 14 F -0.7208351 0.0260246 0.0328091 0.0214682 -1.0793406 0.2612997 0.0338531 0.2675629 -0.8976586 15 F -1.0102792 0.1456425 0.2098876 0.1410860 -0.7898965 -0.1590634 0.2147898 -0.1630991 -0.8976586 16 F -1.0429257 0.1285168 -0.2244675 0.1302129 -0.7768693 0.1416603 -0.2208017 0.1409800 -0.8754929 17 F -0.7313502 0.0496754 -0.0104477 0.0513714 -1.0884448 -0.2652247 -0.0116914 -0.2617098 -0.8754929 18 F -0.9554166 -0.1807363 0.2349152 -0.1790402 -0.8643784 0.1235644 0.2324931 0.1207299 -0.8754929 19 Na 1.0736540 -0.0119487 0.0034046 -0.0119487 1.0874511 0.0019657 0.0256463 0.0148069 0.9768705 20 Na 1.0943497 0.0000000 0.0000000 0.0000000 1.0667554 -0.0039313 -0.0000000 -0.0296137 0.9768705 21 Na 1.0736540 0.0119487 -0.0034046 0.0119487 1.0874511 0.0019657 -0.0256463 0.0148069 0.9768705 22 Na 1.0951489 0.0114326 0.0011865 0.0114326 1.0819476 0.0006850 0.0187081 0.0108011 1.1152554 23 Na 1.0753470 -0.0000000 0.0000000 0.0000000 1.1017495 -0.0013701 -0.0000000 -0.0216022 1.1152554 24 Na 1.0951489 -0.0114326 -0.0011865 -0.0114326 1.0819476 0.0006850 -0.0187081 0.0108011 1.1152554 25 Si 3.2804166 -0.0117634 -0.0000000 0.0117634 3.2804166 -0.0000000 -0.0000000 -0.0000000 3.1742670 26 Si 3.2804166 0.0117634 -0.0000000 -0.0117634 3.2804166 -0.0000000 -0.0000000 -0.0000000 3.1742670 27 Si 3.2502098 -0.0000000 -0.0000000 0.0000000 3.2502098 -0.0000000 -0.0000000 -0.0000000 3.2735526 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000003 (zxz) 0.00000003 (zxz) 0.00000003 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:45:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:45:51]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P321 (150) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.907351381942332 0.000000000000000 0.000000000000000 b -4.453675690971166 7.713992577196485 0.000000000000000 c 0.000000000000000 0.000000000000000 5.048712760000000 Atomic positions (fractional): 1 F 0.74022893549026 0.22639745496023 0.68844095562059 18.998 2 F 0.77360254503977 0.51383148053003 0.68844095562059 18.998 3 F 0.48616851946997 0.25977106450974 0.68844095562059 18.998 4 F 0.51383148053003 0.77360254503977 0.31155904437941 18.998 5 F 0.25977106450974 0.48616851946997 0.31155904437941 18.998 6 F 0.22639745496023 0.74022893549026 0.31155904437941 18.998 7 F 0.59637248248882 0.44275633718397 0.29864146661087 18.998 8 F 0.55724366281603 0.15361614530484 0.29864146661087 18.998 9 F 0.84638385469515 0.40362751751118 0.29864146661087 18.998 10 F 0.08502916720771 0.90360875060100 0.80704610746609 18.998 11 F 0.09639124939900 0.18142041660671 0.80704610746609 18.998 12 F 0.81857958339329 0.91497083279229 0.80704610746609 18.998 13 F 0.18142041660671 0.09639124939900 0.19295389253391 18.998 14 F 0.91497083279229 0.81857958339329 0.19295389253391 18.998 15 F 0.90360875060100 0.08502916720771 0.19295389253391 18.998 16 F 0.44275633718397 0.59637248248882 0.70135853338913 18.998 17 F 0.40362751751118 0.84638385469515 0.70135853338913 18.998 18 F 0.15361614530484 0.55724366281603 0.70135853338913 18.998 19 Na 0.00000000000000 0.28894426384057 0.50000000000000 22.990 20 Na 0.28894426384057 0.00000000000000 0.50000000000000 22.990 21 Na 0.71105573615942 0.71105573615942 0.50000000000000 22.990 22 Na 0.00000000000000 0.62350226020228 0.00000000000000 22.990 23 Na 0.62350226020228 0.00000000000000 0.00000000000000 22.990 24 Na 0.37649773979772 0.37649773979772 0.00000000000000 22.990 25 Si 0.66666666666667 0.33333333333333 0.49374291658547 28.085 26 Si 0.33333333333333 0.66666666666667 0.50625708341453 28.085 27 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.907351381942332 0.000000000000000 0.000000000000000 b -4.453675690971166 7.713992577196485 0.000000000000000 c 0.000000000000000 0.000000000000000 10.097425520000000 Atomic positions (fractional): 1 F 0.74022893549026 0.22639745496023 0.34422047781029 18.998 > 1 2 F 0.74022893549026 0.22639745496023 0.84422047781029 18.998 > 1 3 F 0.77360254503977 0.51383148053003 0.34422047781029 18.998 > 3 4 F 0.77360254503977 0.51383148053003 0.84422047781029 18.998 > 3 5 F 0.48616851946997 0.25977106450974 0.34422047781029 18.998 > 5 6 F 0.48616851946997 0.25977106450974 0.84422047781029 18.998 > 5 7 F 0.51383148053003 0.77360254503977 0.15577952218971 18.998 > 7 8 F 0.51383148053003 0.77360254503977 0.65577952218971 18.998 > 7 9 F 0.25977106450974 0.48616851946997 0.15577952218971 18.998 > 9 10 F 0.25977106450974 0.48616851946997 0.65577952218971 18.998 > 9 11 F 0.22639745496023 0.74022893549026 0.15577952218971 18.998 > 11 12 F 0.22639745496023 0.74022893549026 0.65577952218971 18.998 > 11 13 F 0.59637248248882 0.44275633718397 0.14932073330544 18.998 > 13 14 F 0.59637248248882 0.44275633718397 0.64932073330544 18.998 > 13 15 F 0.55724366281603 0.15361614530484 0.14932073330544 18.998 > 15 16 F 0.55724366281603 0.15361614530484 0.64932073330544 18.998 > 15 17 F 0.84638385469515 0.40362751751118 0.14932073330544 18.998 > 17 18 F 0.84638385469515 0.40362751751118 0.64932073330544 18.998 > 17 19 F 0.08502916720771 0.90360875060100 0.40352305373305 18.998 > 19 20 F 0.08502916720771 0.90360875060100 0.90352305373305 18.998 > 19 21 F 0.09639124939900 0.18142041660671 0.40352305373305 18.998 > 21 22 F 0.09639124939900 0.18142041660671 0.90352305373305 18.998 > 21 23 F 0.81857958339329 0.91497083279229 0.40352305373305 18.998 > 23 24 F 0.81857958339329 0.91497083279229 0.90352305373305 18.998 > 23 25 F 0.18142041660671 0.09639124939900 0.09647694626695 18.998 > 25 26 F 0.18142041660671 0.09639124939900 0.59647694626695 18.998 > 25 27 F 0.91497083279229 0.81857958339329 0.09647694626695 18.998 > 27 28 F 0.91497083279229 0.81857958339329 0.59647694626695 18.998 > 27 29 F 0.90360875060100 0.08502916720771 0.09647694626695 18.998 > 29 30 F 0.90360875060100 0.08502916720771 0.59647694626695 18.998 > 29 31 F 0.44275633718397 0.59637248248882 0.35067926669456 18.998 > 31 32 F 0.44275633718397 0.59637248248882 0.85067926669456 18.998 > 31 33 F 0.40362751751118 0.84638385469515 0.35067926669456 18.998 > 33 34 F 0.40362751751118 0.84638385469515 0.85067926669456 18.998 > 33 35 F 0.15361614530484 0.55724366281603 0.35067926669456 18.998 > 35 36 F 0.15361614530484 0.55724366281603 0.85067926669456 18.998 > 35 37 Na 0.00000000000000 0.28894426384057 0.25000000000000 22.990 > 37 38 Na 0.00000000000000 0.28894426384057 0.75000000000000 22.990 > 37 39 Na 0.28894426384057 0.00000000000000 0.25000000000000 22.990 > 39 40 Na 0.28894426384057 0.00000000000000 0.75000000000000 22.990 > 39 41 Na 0.71105573615942 0.71105573615942 0.25000000000000 22.990 > 41 42 Na 0.71105573615942 0.71105573615942 0.75000000000000 22.990 > 41 43 Na 0.00000000000000 0.62350226020228 0.00000000000000 22.990 > 43 44 Na 0.00000000000000 0.62350226020228 0.50000000000000 22.990 > 43 45 Na 0.62350226020228 0.00000000000000 0.00000000000000 22.990 > 45 46 Na 0.62350226020228 0.00000000000000 0.50000000000000 22.990 > 45 47 Na 0.37649773979772 0.37649773979772 0.00000000000000 22.990 > 47 48 Na 0.37649773979772 0.37649773979772 0.50000000000000 22.990 > 47 49 Si 0.66666666666667 0.33333333333333 0.24687145829274 28.085 > 49 50 Si 0.66666666666667 0.33333333333333 0.74687145829274 28.085 > 49 51 Si 0.33333333333333 0.66666666666667 0.25312854170726 28.085 > 51 52 Si 0.33333333333333 0.66666666666667 0.75312854170726 28.085 > 51 53 Si 0.00000000000000 0.00000000000000 0.00000000000000 28.085 > 53 54 Si 0.00000000000000 0.00000000000000 0.50000000000000 28.085 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.8032221 -0.0000000 0.0000000 0.0000000 1.8032221 0.0000000 0.0000000 0.0000000 1.7880351 -------------------------- Born effective charges -------------------------- 1 F -0.9746837 0.1734575 -0.1958898 0.1620905 -0.8447941 0.1935711 -0.1910979 0.1938987 -0.8765925 2 F -0.7319699 -0.0219597 -0.0696926 -0.0333266 -1.0875078 -0.2664311 -0.0723722 -0.2624450 -0.8765925 3 F -1.0225631 -0.1344474 0.2655824 -0.1458143 -0.7969147 0.0728600 0.2634701 0.0685463 -0.8765925 4 F -0.9746837 -0.1734575 0.1958898 -0.1620905 -0.8447941 0.1935711 0.1910979 0.1938987 -0.8765925 5 F -0.7319699 0.0219597 0.0696926 0.0333266 -1.0875078 -0.2664311 0.0723722 -0.2624450 -0.8765925 6 F -1.0225631 0.1344474 -0.2655824 0.1458143 -0.7969147 0.0728600 -0.2634701 0.0685463 -0.8765925 7 F -0.9554166 0.1807363 -0.2349152 0.1790402 -0.8643784 0.1235644 -0.2324931 0.1207299 -0.8754929 8 F -0.7313502 -0.0496754 0.0104477 -0.0513714 -1.0884448 -0.2652247 0.0116914 -0.2617098 -0.8754929 9 F -1.0429257 -0.1285168 0.2244675 -0.1302129 -0.7768693 0.1416603 0.2208017 0.1409800 -0.8754929 10 F -0.9691492 0.1648324 0.2426967 0.1693889 -0.8310265 -0.1022363 0.2486428 -0.1044638 -0.8976586 11 F -0.7208351 -0.0260246 -0.0328091 -0.0214682 -1.0793406 0.2612997 -0.0338531 0.2675629 -0.8976586 12 F -1.0102792 -0.1456425 -0.2098876 -0.1410860 -0.7898965 -0.1590634 -0.2147898 -0.1630991 -0.8976586 13 F -0.9691492 -0.1648324 -0.2426967 -0.1693889 -0.8310265 -0.1022363 -0.2486428 -0.1044638 -0.8976586 14 F -0.7208351 0.0260246 0.0328091 0.0214682 -1.0793406 0.2612997 0.0338531 0.2675629 -0.8976586 15 F -1.0102792 0.1456425 0.2098876 0.1410860 -0.7898965 -0.1590634 0.2147898 -0.1630991 -0.8976586 16 F -1.0429257 0.1285168 -0.2244675 0.1302129 -0.7768693 0.1416603 -0.2208017 0.1409800 -0.8754929 17 F -0.7313502 0.0496754 -0.0104477 0.0513714 -1.0884448 -0.2652247 -0.0116914 -0.2617098 -0.8754929 18 F -0.9554166 -0.1807363 0.2349152 -0.1790402 -0.8643784 0.1235644 0.2324931 0.1207299 -0.8754929 19 Na 1.0736540 -0.0119487 0.0034046 -0.0119487 1.0874511 0.0019657 0.0256463 0.0148069 0.9768705 20 Na 1.0943497 0.0000000 0.0000000 0.0000000 1.0667554 -0.0039313 -0.0000000 -0.0296137 0.9768705 21 Na 1.0736540 0.0119487 -0.0034046 0.0119487 1.0874511 0.0019657 -0.0256463 0.0148069 0.9768705 22 Na 1.0951489 0.0114326 0.0011865 0.0114326 1.0819476 0.0006850 0.0187081 0.0108011 1.1152554 23 Na 1.0753470 -0.0000000 0.0000000 0.0000000 1.1017495 -0.0013701 -0.0000000 -0.0216022 1.1152554 24 Na 1.0951489 -0.0114326 -0.0011865 -0.0114326 1.0819476 0.0006850 -0.0187081 0.0108011 1.1152554 25 Si 3.2804166 -0.0117634 -0.0000000 0.0117634 3.2804166 -0.0000000 -0.0000000 -0.0000000 3.1742670 26 Si 3.2804166 0.0117634 -0.0000000 -0.0117634 3.2804166 -0.0000000 -0.0000000 -0.0000000 3.1742670 27 Si 3.2502098 -0.0000000 -0.0000000 0.0000000 3.2502098 -0.0000000 -0.0000000 -0.0000000 3.2735526 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000003 (zxz) 0.00000003 (zxz) 0.00000003 (zzx) 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 ... [ 6 6 10 ] 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: 0.59, Number of G-points: 269, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 54 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 1.304 ( 0.000 0.000 0.000) 0.000 1.572 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 -0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 -0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.571 ( 0.000 0.000 0.000) 0.000 3.707 ( 0.000 0.000 -0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 4.583 ( 0.000 0.000 -0.000) 0.000 4.724 ( 0.000 0.000 0.000) 0.000 4.724 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.106 ( 0.000 0.000 0.000) 0.000 5.180 ( 0.000 0.000 0.000) 0.000 5.180 ( 0.000 0.000 -0.000) 0.000 5.211 ( 0.000 0.000 -0.000) 0.000 5.798 ( 0.000 0.000 -0.000) 0.000 5.798 ( 0.000 0.000 -0.000) 0.000 5.861 ( 0.000 0.000 0.000) 0.000 6.420 ( 0.000 0.000 0.000) 0.000 6.420 ( 0.000 0.000 0.000) 0.000 6.638 ( 0.000 0.000 0.000) 0.000 6.665 ( 0.000 0.000 -0.000) 0.000 6.718 ( 0.000 0.000 0.000) 0.000 6.718 ( 0.000 0.000 0.000) 0.000 7.702 ( 0.000 0.000 -0.000) 0.000 7.980 ( 0.000 0.000 0.000) 0.000 7.980 ( 0.000 -0.000 0.000) 0.000 8.003 ( 0.000 0.000 -0.000) 0.000 8.003 ( 0.000 0.000 0.000) 0.000 8.128 ( 0.000 0.000 -0.000) 0.000 8.153 ( 0.000 0.000 0.000) 0.000 8.219 ( 0.000 0.000 -0.000) 0.000 8.219 ( 0.000 0.000 -0.000) 0.000 8.290 ( 0.000 0.000 0.000) 0.000 11.364 ( 0.000 0.000 0.000) 0.000 11.364 ( 0.000 0.000 0.000) 0.000 11.449 ( 0.000 0.000 -0.000) 0.000 11.449 ( 0.000 0.000 0.000) 0.000 11.581 ( 0.000 0.000 0.000) 0.000 11.581 ( 0.000 0.000 -0.000) 0.000 11.677 ( 0.000 0.000 -0.000) 0.000 11.724 ( 0.000 0.000 -0.000) 0.000 11.838 ( 0.000 0.000 0.000) 0.000 13.204 ( 0.000 0.000 0.000) 0.000 13.325 ( 0.000 0.000 0.000) 0.000 13.403 ( 0.000 0.000 -0.000) 0.000 13.690 ( 0.000 0.000 0.000) 0.000 13.690 ( 0.000 0.000 -0.000) 0.000 13.956 ( 0.000 0.000 0.000) 0.000 13.956 ( 0.000 0.000 0.000) 0.000 14.032 ( 0.000 0.000 0.000) 0.000 14.032 ( 0.000 0.000 -0.000) 0.000 14.154 ( 0.000 0.000 -0.000) 0.000 14.154 ( 0.000 0.000 0.000) 0.000 14.577 ( 0.000 0.000 0.000) 0.000 14.577 ( 0.000 0.000 0.000) 0.000 15.162 ( 0.000 0.000 -0.000) 0.000 15.162 ( 0.000 0.000 -0.000) 0.000 18.902 ( 0.000 0.000 0.000) 0.000 18.925 ( 0.000 0.000 0.000) 0.000 19.406 ( 0.000 0.000 0.000) 0.000 20.829 ( 0.000 0.000 0.000) 0.000 21.030 ( 0.000 0.000 0.000) 0.000 21.175 ( 0.000 0.000 0.000) 0.000 21.175 ( 0.000 0.000 0.000) 0.000 21.632 ( 0.000 0.000 -0.000) 0.000 22.683 ( 0.000 0.000 0.000) 0.000 22.683 ( 0.000 0.000 0.000) 0.000 22.931 ( 0.000 0.000 -0.000) 0.000 22.931 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 17.800 10.277 1.693) 20.624 0.519 ( 20.148 11.633 -0.660) 23.275 0.940 ( 34.152 19.717 -0.355) 39.437 1.296 ( -0.309 -0.179 0.106) 0.373 1.551 ( -1.651 -0.953 0.090) 1.908 1.693 ( 0.519 0.300 0.470) 0.762 1.707 ( -1.990 -1.149 -0.288) 2.316 2.095 ( -2.910 -1.680 1.816) 3.819 2.335 ( -1.183 -0.683 -5.609) 5.773 2.342 ( 1.303 0.753 4.171) 4.435 2.930 ( -2.965 -1.712 0.567) 3.470 3.006 ( -5.565 -3.213 -0.286) 6.432 3.276 ( -8.524 -4.921 -0.478) 9.854 3.328 ( -8.188 -4.727 -1.447) 9.565 3.423 ( -2.098 -1.211 -0.029) 2.422 3.576 ( -0.037 -0.021 0.528) 0.530 3.841 ( 2.289 1.322 0.190) 2.650 3.924 ( 10.396 6.002 -0.370) 12.010 4.587 ( 0.155 0.090 0.188) 0.260 4.696 ( -2.260 -1.305 1.630) 3.077 4.719 ( 0.011 0.006 -0.546) 0.546 5.072 ( -3.281 -1.894 0.409) 3.811 5.113 ( -0.225 -0.130 1.875) 1.893 5.184 ( -0.082 -0.048 0.484) 0.493 5.342 ( 6.254 3.611 -0.502) 7.238 5.451 ( -4.517 -2.608 -1.872) 5.541 5.736 ( -3.737 -2.158 1.664) 4.625 5.800 ( -0.180 -0.104 -1.666) 1.679 5.903 ( 2.445 1.412 0.111) 2.825 6.432 ( 0.864 0.499 -0.380) 1.067 6.538 ( 0.190 0.110 1.788) 1.801 6.645 ( -0.816 -0.471 1.789) 2.022 6.700 ( 4.342 2.507 -3.559) 6.149 6.750 ( 2.564 1.480 0.392) 2.986 7.457 ( -0.871 -0.503 -4.423) 4.536 7.695 ( -0.082 -0.047 0.842) 0.847 7.932 ( -2.210 -1.276 -2.780) 3.774 8.017 ( 2.338 1.350 2.959) 4.005 8.038 ( 1.134 0.654 2.428) 2.758 8.121 ( -0.760 -0.439 -0.266) 0.917 8.145 ( -1.300 -0.750 2.456) 2.879 8.160 ( -1.526 -0.881 -3.163) 3.620 8.221 ( 0.167 0.096 -0.187) 0.268 8.301 ( 0.914 0.528 -0.162) 1.068 8.448 ( -1.909 -1.102 1.698) 2.782 11.349 ( -1.420 -0.820 0.398) 1.687 11.370 ( -0.017 -0.010 -0.699) 0.699 11.440 ( -0.389 -0.225 0.620) 0.765 11.453 ( 0.349 0.201 -0.037) 0.405 11.583 ( -0.120 -0.069 -0.894) 0.905 11.606 ( 2.000 1.155 0.893) 2.476 11.686 ( 0.669 0.386 0.103) 0.780 11.729 ( 0.349 0.201 -0.049) 0.405 11.831 ( -0.545 -0.315 0.005) 0.629 13.200 ( -0.212 -0.123 0.041) 0.248 13.321 ( -0.237 -0.137 0.025) 0.274 13.390 ( -0.957 -0.552 -0.140) 1.114 13.704 ( 1.048 0.605 0.535) 1.323 13.778 ( 1.769 1.021 -0.867) 2.219 13.973 ( 0.510 0.294 1.384) 1.504 13.999 ( 2.174 1.255 -1.186) 2.777 14.016 ( -0.287 -0.166 0.553) 0.645 14.128 ( 0.373 0.215 -4.723) 4.743 14.193 ( 2.388 1.379 2.158) 3.501 14.291 ( 0.953 0.550 0.845) 1.387 14.549 ( -2.201 -1.271 0.715) 2.640 14.565 ( -0.957 -0.552 -1.138) 1.586 15.156 ( -0.467 -0.270 -0.852) 1.008 15.219 ( -0.531 -0.307 1.475) 1.597 18.905 ( 0.232 0.134 0.002) 0.268 18.925 ( 0.005 0.003 0.002) 0.007 19.406 ( 0.026 0.015 -0.000) 0.030 20.852 ( 1.728 0.998 0.031) 1.996 21.043 ( 1.005 0.580 -0.082) 1.164 21.225 ( 3.922 2.264 -0.040) 4.529 21.592 ( -3.042 -1.756 -0.032) 3.513 22.311 ( -17.890 -10.329 1.195) 20.692 22.357 ( -15.840 -9.145 -0.402) 18.295 23.197 ( 13.737 7.931 -0.811) 15.883 23.255 ( 15.423 8.905 0.360) 17.813 24.003 ( -2.007 -1.159 0.194) 2.326 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 12.617 7.285 2.054) 14.713 0.972 ( 15.050 8.689 -2.296) 17.529 1.282 ( 1.029 0.594 -0.624) 1.342 1.412 ( 0.704 0.407 2.721) 2.840 1.515 ( -1.876 -1.083 -0.060) 2.167 1.690 ( 2.133 1.231 -2.449) 3.473 1.936 ( 10.909 6.298 -2.668) 12.876 2.033 ( 2.761 1.594 7.932) 8.549 2.235 ( -1.219 -0.704 -1.078) 1.774 2.353 ( -1.503 -0.868 0.752) 1.891 2.801 ( -4.480 -2.586 2.267) 5.647 2.901 ( -3.686 -2.128 -2.671) 5.025 3.124 ( -6.864 -3.963 -6.537) 10.274 3.194 ( 0.867 0.501 -0.811) 1.288 3.404 ( 0.166 0.096 -0.081) 0.207 3.549 ( -2.154 -1.244 2.192) 3.316 3.738 ( -9.621 -5.555 0.623) 11.127 4.143 ( 6.550 3.782 -0.186) 7.566 4.581 ( -0.529 -0.305 1.184) 1.332 4.677 ( 0.480 0.277 2.337) 2.402 4.756 ( 2.979 1.720 -0.629) 3.497 4.990 ( -3.101 -1.790 1.487) 3.877 5.107 ( -1.021 -0.589 2.375) 2.651 5.155 ( -1.441 -0.832 -1.396) 2.171 5.315 ( -4.490 -2.592 -0.421) 5.202 5.480 ( 3.138 1.812 -2.929) 4.660 5.659 ( -1.778 -1.027 0.609) 2.142 5.819 ( 1.695 0.979 -0.941) 2.172 5.959 ( 1.722 0.994 1.634) 2.574 6.447 ( -0.267 -0.154 0.497) 0.585 6.491 ( -2.758 -1.592 -0.263) 3.195 6.675 ( 2.539 1.466 1.080) 3.124 6.816 ( 2.066 1.193 0.107) 2.388 6.849 ( 7.057 4.074 -2.520) 8.530 7.407 ( -3.123 -1.803 -3.802) 5.240 7.716 ( 1.632 0.942 0.570) 1.969 7.890 ( -0.946 -0.546 -1.928) 2.216 8.011 ( -3.035 -1.752 2.317) 4.202 8.066 ( -0.201 -0.116 3.661) 3.668 8.085 ( -1.221 -0.705 0.480) 1.489 8.125 ( 1.292 0.746 -0.302) 1.522 8.139 ( -0.460 -0.266 -2.425) 2.483 8.223 ( -0.170 -0.098 -0.172) 0.261 8.332 ( 1.372 0.792 -0.693) 1.729 8.399 ( -1.710 -0.987 2.188) 2.947 11.300 ( -2.005 -1.157 0.026) 2.315 11.370 ( 0.052 0.030 -0.239) 0.247 11.438 ( 0.097 0.056 0.369) 0.386 11.471 ( 1.058 0.611 0.264) 1.250 11.570 ( -0.853 -0.492 -0.665) 1.188 11.656 ( 1.488 0.859 0.187) 1.728 11.710 ( 1.240 0.716 0.745) 1.614 11.738 ( 0.288 0.166 -0.368) 0.496 11.815 ( -0.649 -0.375 0.030) 0.750 13.197 ( -0.061 -0.035 0.004) 0.070 13.319 ( 0.120 0.069 0.132) 0.191 13.361 ( -1.213 -0.700 -0.210) 1.417 13.730 ( 0.840 0.485 0.729) 1.213 13.833 ( 2.422 1.398 -1.312) 3.090 13.952 ( -1.511 -0.872 1.553) 2.336 14.035 ( 0.815 0.470 0.068) 0.943 14.068 ( 2.498 1.442 -2.240) 3.652 14.153 ( 2.218 1.281 -2.050) 3.281 14.235 ( 0.743 0.429 1.917) 2.101 14.345 ( 3.231 1.865 -0.441) 3.757 14.476 ( -3.370 -1.946 1.743) 4.264 14.530 ( -1.811 -1.045 -1.841) 2.786 15.144 ( -0.385 -0.222 -1.115) 1.201 15.202 ( -0.771 -0.445 1.849) 2.052 18.912 ( 0.286 0.165 0.009) 0.330 18.924 ( -0.043 -0.025 -0.001) 0.050 19.407 ( 0.022 0.012 -0.001) 0.025 20.905 ( 2.120 1.224 0.134) 2.452 21.075 ( 1.427 0.824 -0.143) 1.654 21.362 ( 6.695 3.866 -0.034) 7.731 21.497 ( -3.925 -2.266 -0.195) 4.536 21.918 ( -12.184 -7.034 0.861) 14.095 21.992 ( -12.941 -7.472 -0.136) 14.944 23.488 ( 9.351 5.399 -0.547) 10.811 23.580 ( 9.751 5.630 0.175) 11.260 23.932 ( -3.539 -2.043 0.314) 4.099 ======================= Grid point 3 (4/54) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 0.000 0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.285 ( 0.000 0.000 -0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.820 ( -0.000 -0.000 0.000) 0.000 1.826 ( 0.000 0.000 -0.000) 0.000 2.016 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.592 ( -0.000 -0.000 -0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 -0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.301 ( -0.000 -0.000 0.000) 0.000 3.351 ( 0.000 0.000 -0.000) 0.000 3.518 ( 0.000 0.000 -0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 4.228 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 -0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 -0.000) 0.000 4.927 ( 0.000 0.000 -0.000) 0.000 5.071 ( 0.000 0.000 -0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.243 ( 0.000 0.000 -0.000) 0.000 5.513 ( 0.000 0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 5.851 ( 0.000 0.000 -0.000) 0.000 5.981 ( 0.000 0.000 -0.000) 0.000 6.417 ( 0.000 0.000 -0.000) 0.000 6.470 ( 0.000 0.000 0.000) 0.000 6.715 ( 0.000 0.000 -0.000) 0.000 6.841 ( 0.000 0.000 -0.000) 0.000 6.969 ( 0.000 0.000 0.000) 0.000 7.345 ( 0.000 0.000 -0.000) 0.000 7.746 ( 0.000 0.000 -0.000) 0.000 7.882 ( 0.000 0.000 0.000) 0.000 7.957 ( 0.000 0.000 0.000) 0.000 8.029 ( 0.000 0.000 -0.000) 0.000 8.103 ( 0.000 0.000 -0.000) 0.000 8.113 ( 0.000 0.000 0.000) 0.000 8.163 ( 0.000 0.000 -0.000) 0.000 8.215 ( 0.000 0.000 -0.000) 0.000 8.362 ( 0.000 0.000 -0.000) 0.000 8.366 ( -0.000 -0.000 0.000) 0.000 11.272 ( 0.000 0.000 -0.000) 0.000 11.371 ( 0.000 0.000 0.000) 0.000 11.440 ( 0.000 0.000 -0.000) 0.000 11.490 ( 0.000 0.000 0.000) 0.000 11.554 ( 0.000 0.000 0.000) 0.000 11.674 ( 0.000 0.000 0.000) 0.000 11.733 ( 0.000 0.000 0.000) 0.000 11.739 ( 0.000 0.000 -0.000) 0.000 11.805 ( 0.000 0.000 0.000) 0.000 13.196 ( 0.000 0.000 0.000) 0.000 13.325 ( 0.000 0.000 0.000) 0.000 13.340 ( -0.000 -0.000 -0.000) 0.000 13.741 ( 0.000 0.000 -0.000) 0.000 13.879 ( 0.000 0.000 0.000) 0.000 13.919 ( 0.000 0.000 0.000) 0.000 14.042 ( 0.000 0.000 -0.000) 0.000 14.098 ( 0.000 0.000 0.000) 0.000 14.205 ( 0.000 0.000 -0.000) 0.000 14.242 ( 0.000 0.000 -0.000) 0.000 14.406 ( -0.000 -0.000 0.000) 0.000 14.416 ( 0.000 0.000 -0.000) 0.000 14.493 ( 0.000 0.000 0.000) 0.000 15.139 ( 0.000 0.000 -0.000) 0.000 15.190 ( 0.000 0.000 0.000) 0.000 18.917 ( 0.000 0.000 -0.000) 0.000 18.923 ( 0.000 0.000 0.000) 0.000 19.407 ( 0.000 0.000 -0.000) 0.000 20.935 ( 0.000 0.000 -0.000) 0.000 21.099 ( 0.000 0.000 0.000) 0.000 21.433 ( 0.000 0.000 0.000) 0.000 21.497 ( 0.000 0.000 0.000) 0.000 21.760 ( 0.000 0.000 -0.000) 0.000 21.781 ( 0.000 0.000 -0.000) 0.000 23.626 ( 0.000 0.000 -0.000) 0.000 23.709 ( 0.000 0.000 0.000) 0.000 23.865 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 8 (5/54) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 8.664 15.006 0.000) 17.328 0.877 ( 10.373 17.966 0.000) 20.746 1.291 ( 0.175 0.303 0.000) 0.350 1.356 ( 3.917 6.784 0.000) 7.833 1.524 ( -0.751 -1.301 0.000) 1.502 1.680 ( 0.280 0.485 0.000) 0.561 1.857 ( 11.322 19.609 0.000) 22.643 2.020 ( -2.766 -4.791 0.000) 5.532 2.305 ( -2.254 -3.904 0.000) 4.508 2.321 ( -1.295 -2.243 0.000) 2.590 2.864 ( -3.363 -5.825 0.000) 6.727 2.872 ( -3.414 -5.912 0.000) 6.827 3.140 ( -2.093 -3.625 0.000) 4.185 3.268 ( -0.831 -1.439 0.000) 1.662 3.383 ( -0.701 -1.214 0.000) 1.402 3.562 ( -1.042 -1.804 0.000) 2.083 3.942 ( -0.274 -0.475 0.000) 0.548 3.945 ( 0.198 0.342 0.000) 0.395 4.589 ( 0.071 0.123 0.000) 0.142 4.674 ( 0.330 0.572 0.000) 0.661 4.729 ( 0.474 0.822 0.000) 0.949 5.030 ( -1.831 -3.171 0.000) 3.661 5.086 ( -0.237 -0.411 0.000) 0.475 5.192 ( 0.067 0.117 0.000) 0.135 5.330 ( -3.880 -6.720 0.000) 7.759 5.460 ( 2.738 4.742 0.000) 5.476 5.670 ( -1.622 -2.809 0.000) 3.244 5.817 ( 1.046 1.812 0.000) 2.093 5.938 ( 0.857 1.485 0.000) 1.714 6.444 ( 0.070 0.120 0.000) 0.139 6.564 ( -2.285 -3.958 0.000) 4.570 6.596 ( 1.882 3.260 0.000) 3.764 6.782 ( 2.880 4.988 0.000) 5.760 6.849 ( 3.795 6.573 0.000) 7.590 7.434 ( -1.411 -2.444 0.000) 2.822 7.702 ( 0.568 0.983 0.000) 1.135 7.944 ( -0.409 -0.709 0.000) 0.819 7.946 ( -0.770 -1.334 0.000) 1.541 8.081 ( -1.603 -2.776 0.000) 3.206 8.107 ( -1.533 -2.656 0.000) 3.067 8.116 ( 0.988 1.711 0.000) 1.976 8.133 ( -0.170 -0.294 0.000) 0.340 8.234 ( 0.528 0.914 0.000) 1.056 8.321 ( 0.696 1.205 0.000) 1.391 8.409 ( -1.211 -2.097 0.000) 2.421 11.335 ( -0.661 -1.145 0.000) 1.322 11.337 ( -0.995 -1.723 0.000) 1.990 11.409 ( -0.948 -1.642 0.000) 1.896 11.494 ( 1.418 2.456 0.000) 2.836 11.600 ( 0.362 0.626 0.000) 0.723 11.633 ( 0.968 1.676 0.000) 1.936 11.700 ( 0.525 0.909 0.000) 1.050 11.736 ( 0.198 0.343 0.000) 0.396 11.819 ( -0.390 -0.676 0.000) 0.781 13.198 ( -0.029 -0.049 0.000) 0.057 13.317 ( -0.079 -0.136 0.000) 0.157 13.369 ( -0.734 -1.272 0.000) 1.469 13.729 ( 0.897 1.553 0.000) 1.794 13.818 ( 1.347 2.333 0.000) 2.694 13.958 ( -0.877 -1.519 0.000) 1.754 14.039 ( 1.400 2.424 0.000) 2.799 14.048 ( 1.566 2.712 0.000) 3.131 14.141 ( 0.271 0.470 0.000) 0.543 14.233 ( 1.302 2.256 0.000) 2.605 14.316 ( 1.199 2.076 0.000) 2.397 14.500 ( -1.870 -3.239 0.000) 3.741 14.540 ( -0.939 -1.626 0.000) 1.878 15.147 ( -0.230 -0.399 0.000) 0.460 15.205 ( -0.533 -0.922 0.000) 1.065 18.910 ( 0.175 0.303 0.000) 0.349 18.925 ( -0.014 -0.024 0.000) 0.028 19.406 ( 0.017 0.029 0.000) 0.034 20.893 ( 1.560 2.701 0.000) 3.119 21.062 ( 0.562 0.973 0.000) 1.124 21.307 ( 2.993 5.185 0.000) 5.987 21.525 ( -2.261 -3.916 0.000) 4.522 22.038 ( -8.323 -14.416 0.000) 16.646 22.042 ( -8.662 -15.003 0.000) 17.324 23.440 ( 6.299 10.911 0.000) 12.598 23.498 ( 7.108 12.312 0.000) 14.217 23.961 ( -1.575 -2.729 0.000) 3.151 ======================= Grid point 9 (6/54) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 3.978 6.672 0.890) 7.819 1.193 ( 5.290 9.617 -2.846) 11.338 1.310 ( -1.141 1.315 1.265) 2.152 1.378 ( 3.848 -1.308 1.363) 4.287 1.465 ( -2.964 -2.955 0.180) 4.189 1.727 ( 3.968 0.839 -1.378) 4.283 1.902 ( -4.218 -2.955 0.440) 5.169 2.082 ( -5.983 -2.261 0.136) 6.397 2.266 ( 0.144 -4.422 -1.362) 4.630 2.445 ( 14.642 13.581 5.702) 20.769 2.717 ( -3.613 -7.619 -2.828) 8.894 2.805 ( -1.411 -0.164 0.056) 1.421 3.122 ( -2.093 3.366 -1.873) 4.384 3.293 ( 1.752 8.094 -5.013) 9.681 3.387 ( 0.949 -0.443 2.820) 3.008 3.505 ( -0.698 -3.167 1.395) 3.530 3.683 ( -16.742 -0.593 0.966) 16.780 4.044 ( 10.336 -12.594 -0.051) 16.292 4.590 ( -0.607 1.025 0.271) 1.222 4.706 ( -0.485 2.501 1.569) 2.991 4.771 ( 3.858 -0.385 -1.378) 4.115 4.963 ( -2.557 -0.430 0.706) 2.687 5.074 ( -1.290 -0.960 0.043) 1.609 5.174 ( -0.562 -0.299 1.273) 1.423 5.206 ( -0.481 -5.477 -1.355) 5.663 5.536 ( 0.176 3.226 -1.191) 3.443 5.637 ( 0.159 -0.965 0.503) 1.100 5.867 ( 0.478 3.072 -0.236) 3.118 5.961 ( 1.096 -0.646 0.669) 1.437 6.392 ( -1.100 -4.617 -0.380) 4.761 6.514 ( -2.359 3.698 0.694) 4.441 6.696 ( 6.040 -2.925 -0.535) 6.732 6.846 ( -4.504 9.217 -0.087) 10.259 7.036 ( 6.024 8.070 0.228) 10.074 7.327 ( -3.973 -6.726 -1.373) 7.931 7.735 ( 1.252 0.699 0.075) 1.436 7.901 ( -1.588 1.152 -1.277) 2.341 7.954 ( 0.631 -1.900 1.605) 2.566 8.020 ( -1.063 -3.048 0.719) 3.307 8.067 ( 0.808 -1.256 0.595) 1.608 8.093 ( -0.355 -2.655 -0.983) 2.853 8.166 ( 0.508 1.260 0.018) 1.358 8.253 ( -0.681 2.455 -0.128) 2.551 8.344 ( 0.934 -0.297 -0.474) 1.089 8.372 ( -0.704 -0.922 0.865) 1.447 11.288 ( -1.651 0.013 -0.002) 1.651 11.332 ( 1.404 -2.459 -0.032) 2.832 11.385 ( 0.921 -2.741 0.055) 2.892 11.541 ( -0.129 3.539 0.154) 3.545 11.594 ( -1.775 1.576 -0.282) 2.391 11.667 ( 0.896 0.300 0.001) 0.945 11.723 ( 0.885 0.415 0.487) 1.092 11.739 ( -0.052 -0.159 -0.313) 0.355 11.807 ( -0.255 -0.262 0.020) 0.366 13.199 ( -0.034 0.204 -0.005) 0.207 13.319 ( 0.383 0.059 0.090) 0.398 13.342 ( -0.659 -0.980 -0.102) 1.186 13.758 ( -0.104 1.910 0.255) 1.930 13.870 ( 1.675 1.673 -0.802) 2.500 13.921 ( -1.120 -1.782 0.785) 2.246 14.068 ( -0.507 1.399 -0.203) 1.501 14.099 ( 0.059 2.068 -0.484) 2.125 14.177 ( 2.780 0.505 -0.118) 2.828 14.266 ( -0.474 2.250 0.344) 2.325 14.381 ( 2.569 1.273 -1.592) 3.279 14.425 ( -1.741 -2.177 2.321) 3.627 14.495 ( -1.401 -2.136 -1.007) 2.746 15.143 ( -0.129 0.290 -0.468) 0.565 15.184 ( -0.264 -1.112 0.675) 1.327 18.917 ( 0.138 0.218 0.005) 0.258 18.923 ( -0.056 -0.077 -0.002) 0.095 19.407 ( 0.004 0.020 -0.000) 0.020 20.951 ( 0.518 3.053 0.072) 3.097 21.077 ( 0.987 -1.048 -0.055) 1.441 21.407 ( 1.667 -1.154 -0.097) 2.030 21.477 ( 1.646 1.966 0.024) 2.564 21.770 ( -4.549 -6.461 0.073) 7.902 21.786 ( -5.084 -8.772 0.101) 10.139 23.617 ( 2.999 4.515 -0.131) 5.422 23.717 ( 3.656 6.884 -0.016) 7.795 23.891 ( -2.756 -1.794 0.142) 3.291 ======================= Grid point 15 (7/54) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -0.000 -0.000 0.000) 0.000 1.311 ( -0.025 -0.043 0.000) 0.050 1.311 ( 0.025 0.043 0.000) 0.050 1.409 ( -0.439 -0.761 0.000) 0.879 1.409 ( 0.439 0.761 0.000) 0.879 1.700 ( -0.000 -0.000 0.000) 0.000 1.964 ( -3.283 -5.687 0.000) 6.567 1.964 ( 3.283 5.687 0.000) 6.567 2.211 ( -0.000 -0.000 0.000) 0.000 2.602 ( -0.889 -1.540 0.000) 1.778 2.602 ( 0.889 1.540 0.000) 1.778 2.839 ( -0.000 -0.000 0.000) 0.000 3.176 ( -0.000 -0.000 0.000) 0.000 3.403 ( -1.421 -2.461 0.000) 2.842 3.403 ( 1.421 2.461 0.000) 2.842 3.606 ( -6.607 -11.443 0.000) 13.213 3.606 ( 6.607 11.443 0.000) 13.213 3.772 ( -0.000 -0.000 0.000) 0.000 4.606 ( -0.000 -0.000 0.000) 0.000 4.752 ( -0.156 -0.270 0.000) 0.312 4.752 ( 0.156 0.270 0.000) 0.312 4.992 ( -0.000 -0.000 0.000) 0.000 5.066 ( -0.180 -0.311 0.000) 0.359 5.066 ( 0.180 0.311 0.000) 0.359 5.202 ( -0.000 -0.000 0.000) 0.000 5.602 ( -0.824 -1.427 0.000) 1.647 5.602 ( 0.824 1.427 0.000) 1.647 5.931 ( -0.774 -1.340 0.000) 1.548 5.931 ( 0.774 1.340 0.000) 1.548 6.325 ( -0.000 -0.000 0.000) 0.000 6.612 ( -1.903 -3.297 0.000) 3.807 6.612 ( 1.903 3.297 0.000) 3.807 7.070 ( -0.000 -0.000 0.000) 0.000 7.138 ( -1.276 -2.211 0.000) 2.553 7.138 ( 1.276 2.211 0.000) 2.553 7.743 ( -0.000 -0.000 0.000) 0.000 7.935 ( -0.194 -0.336 0.000) 0.388 7.935 ( 0.194 0.336 0.000) 0.388 7.960 ( 0.000 0.000 0.000) 0.000 8.054 ( -0.223 -0.386 0.000) 0.445 8.054 ( 0.223 0.386 0.000) 0.445 8.178 ( -0.000 -0.000 0.000) 0.000 8.307 ( -0.706 -1.223 0.000) 1.412 8.307 ( 0.706 1.223 0.000) 1.412 8.370 ( -0.000 -0.000 0.000) 0.000 11.296 ( -0.280 -0.485 0.000) 0.560 11.296 ( 0.280 0.485 0.000) 0.560 11.351 ( -0.000 -0.000 0.000) 0.000 11.598 ( -0.690 -1.196 0.000) 1.381 11.598 ( 0.690 1.196 0.000) 1.381 11.671 ( -0.000 -0.000 0.000) 0.000 11.732 ( -0.124 -0.214 0.000) 0.247 11.732 ( 0.124 0.214 0.000) 0.247 11.804 ( -0.000 -0.000 0.000) 0.000 13.202 ( -0.000 -0.000 0.000) 0.000 13.325 ( -0.252 -0.436 0.000) 0.504 13.325 ( 0.252 0.436 0.000) 0.504 13.788 ( -0.000 -0.000 0.000) 0.000 13.892 ( -0.127 -0.220 0.000) 0.254 13.892 ( 0.127 0.220 0.000) 0.254 14.072 ( -0.000 -0.000 0.000) 0.000 14.162 ( -1.045 -1.810 0.000) 2.090 14.162 ( 1.045 1.810 0.000) 2.090 14.298 ( -0.000 -0.000 0.000) 0.000 14.375 ( -0.000 -0.000 0.000) 0.000 14.441 ( -0.405 -0.701 0.000) 0.809 14.441 ( 0.405 0.701 0.000) 0.809 15.159 ( -0.089 -0.154 0.000) 0.178 15.159 ( 0.089 0.154 0.000) 0.178 18.921 ( -0.073 -0.127 0.000) 0.146 18.921 ( 0.073 0.127 0.000) 0.146 19.407 ( -0.000 -0.000 0.000) 0.000 21.026 ( -1.694 -2.935 0.000) 3.389 21.026 ( 1.694 2.935 0.000) 3.389 21.382 ( -0.000 -0.000 0.000) 0.000 21.513 ( -0.000 -0.000 0.000) 0.000 21.686 ( -0.394 -0.683 0.000) 0.788 21.686 ( 0.394 0.683 0.000) 0.788 23.664 ( -0.000 -0.000 0.000) 0.000 23.838 ( -1.820 -3.152 0.000) 3.639 23.838 ( 1.820 3.152 0.000) 3.639 ======================= Grid point 43 (8/54) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.000 0.000 23.919) 23.919 0.522 ( 0.000 0.000 25.168) 25.168 0.817 ( 0.000 0.000 39.727) 39.727 1.407 ( 0.000 0.000 8.492) 8.492 1.638 ( 0.000 0.000 6.280) 6.280 1.664 ( 0.000 0.000 -2.058) 2.058 1.720 ( 0.000 0.000 0.637) 0.637 2.230 ( 0.000 0.000 -2.893) 2.893 2.387 ( 0.000 0.000 3.774) 3.774 2.738 ( 0.000 0.000 3.761) 3.761 2.931 ( 0.000 0.000 -0.905) 0.905 3.008 ( 0.000 0.000 3.044) 3.044 3.465 ( 0.000 0.000 -4.307) 4.307 3.494 ( 0.000 0.000 -2.706) 2.706 3.502 ( 0.000 0.000 -3.844) 3.844 3.586 ( 0.000 0.000 3.304) 3.304 3.657 ( 0.000 0.000 -3.239) 3.239 3.726 ( 0.000 0.000 -0.174) 0.174 4.559 ( 0.000 0.000 -7.528) 7.528 4.576 ( 0.000 0.000 -0.518) 0.518 4.820 ( 0.000 0.000 1.158) 1.158 5.074 ( 0.000 0.000 -2.173) 2.173 5.076 ( 0.000 0.000 -2.704) 2.704 5.177 ( 0.000 0.000 -0.459) 0.459 5.239 ( 0.000 0.000 3.820) 3.820 5.272 ( 0.000 0.000 5.710) 5.710 5.677 ( 0.000 0.000 -4.499) 4.499 5.923 ( 0.000 0.000 5.676) 5.676 6.130 ( 0.000 0.000 -4.001) 4.001 6.403 ( 0.000 0.000 -0.079) 0.079 6.471 ( 0.000 0.000 3.067) 3.067 6.611 ( 0.000 0.000 -2.600) 2.600 6.699 ( 0.000 0.000 0.062) 0.062 6.769 ( 0.000 0.000 2.964) 2.964 6.979 ( 0.000 0.000 -5.091) 5.091 7.902 ( 0.000 0.000 -5.013) 5.013 7.932 ( 0.000 0.000 -3.180) 3.180 7.951 ( 0.000 0.000 -1.893) 1.893 8.017 ( 0.000 0.000 0.957) 0.957 8.067 ( 0.000 0.000 2.169) 2.169 8.108 ( 0.000 0.000 -2.055) 2.055 8.208 ( 0.000 0.000 -0.234) 0.234 8.215 ( 0.000 0.000 -0.917) 0.917 8.272 ( 0.000 0.000 -1.664) 1.664 8.345 ( 0.000 0.000 -2.212) 2.212 11.358 ( 0.000 0.000 0.009) 0.009 11.380 ( 0.000 0.000 0.887) 0.887 11.448 ( 0.000 0.000 0.191) 0.191 11.456 ( 0.000 0.000 0.474) 0.474 11.560 ( 0.000 0.000 -0.666) 0.666 11.608 ( 0.000 0.000 1.401) 1.401 11.633 ( 0.000 0.000 -4.216) 4.216 11.718 ( 0.000 0.000 -0.755) 0.755 11.793 ( 0.000 0.000 -3.936) 3.936 13.361 ( 0.000 0.000 4.766) 4.766 13.387 ( 0.000 0.000 5.660) 5.660 13.670 ( 0.000 0.000 -0.834) 0.834 13.677 ( 0.000 0.000 1.114) 1.114 13.709 ( 0.000 0.000 0.736) 0.736 13.912 ( 0.000 0.000 -2.186) 2.186 13.988 ( 0.000 0.000 1.535) 1.535 14.046 ( 0.000 0.000 2.066) 2.066 14.072 ( 0.000 0.000 2.435) 2.435 14.120 ( 0.000 0.000 -0.634) 0.634 14.215 ( 0.000 0.000 3.249) 3.249 14.525 ( 0.000 0.000 -0.909) 0.909 14.669 ( 0.000 0.000 5.014) 5.014 15.115 ( 0.000 0.000 -1.608) 1.608 15.225 ( 0.000 0.000 3.237) 3.237 18.903 ( 0.000 0.000 0.069) 0.069 18.926 ( 0.000 0.000 -0.331) 0.331 19.406 ( 0.000 0.000 0.056) 0.056 20.909 ( 0.000 0.000 7.743) 7.743 21.160 ( 0.000 0.000 -0.768) 0.768 21.186 ( 0.000 0.000 0.481) 0.481 21.734 ( 0.000 0.000 10.016) 10.016 22.599 ( 0.000 0.000 -7.694) 7.694 22.620 ( 0.000 0.000 -6.701) 6.701 22.837 ( 0.000 0.000 -8.507) 8.507 22.867 ( 0.000 0.000 -7.101) 7.101 23.822 ( 0.000 0.000 -2.316) 2.316 ======================= Grid point 44 (9/54) ======================= q-point: ( 0.17 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 13.295 7.676 12.363) 19.711 0.697 ( 12.972 7.489 16.676) 22.416 1.217 ( 19.406 11.204 22.003) 31.405 1.396 ( 0.467 0.270 9.326) 9.342 1.603 ( -1.443 -0.833 3.036) 3.463 1.670 ( 0.258 0.149 0.912) 0.960 1.732 ( 1.630 0.941 2.955) 3.503 2.241 ( -0.586 -0.338 -3.386) 3.453 2.313 ( -6.240 -3.603 8.672) 11.275 2.469 ( -5.136 -2.965 10.353) 11.931 2.902 ( -2.649 -1.529 -1.898) 3.600 3.025 ( -4.134 -2.387 1.779) 5.094 3.242 ( -9.356 -5.402 -2.802) 11.161 3.305 ( -9.787 -5.650 -1.856) 11.452 3.456 ( -2.967 -1.713 2.339) 4.148 3.543 ( -0.771 -0.445 -3.602) 3.710 3.800 ( 5.602 3.234 -3.391) 7.304 3.911 ( 8.076 4.663 -1.044) 9.384 4.574 ( 1.460 0.843 -5.265) 5.528 4.592 ( 0.867 0.500 0.260) 1.034 4.838 ( -0.136 -0.078 3.721) 3.725 5.055 ( -1.654 -0.955 -1.589) 2.485 5.108 ( -0.184 -0.106 -2.804) 2.812 5.188 ( 0.767 0.443 -2.370) 2.530 5.277 ( 1.445 0.834 -4.080) 4.408 5.374 ( 3.694 2.133 1.807) 4.633 5.723 ( 3.135 1.810 -1.622) 3.967 5.837 ( -7.676 -4.432 4.562) 9.969 5.994 ( -0.091 -0.052 3.681) 3.683 6.423 ( 0.923 0.533 -1.273) 1.660 6.583 ( -1.775 -1.025 -0.060) 2.050 6.589 ( 4.526 2.613 -0.492) 5.250 6.705 ( 0.227 0.131 0.312) 0.408 6.761 ( 1.867 1.078 0.514) 2.216 7.218 ( 6.981 4.030 -12.124) 14.559 7.775 ( -5.655 -3.265 2.747) 7.084 7.871 ( -1.658 -0.957 -3.169) 3.702 7.999 ( 3.637 2.100 -4.524) 6.173 8.068 ( 1.750 1.010 -0.439) 2.068 8.079 ( -0.916 -0.529 -0.983) 1.444 8.099 ( -0.741 -0.428 -2.368) 2.518 8.181 ( -2.355 -1.360 0.171) 2.725 8.207 ( 0.109 0.063 -0.712) 0.723 8.280 ( 0.558 0.322 -1.860) 1.968 8.393 ( 1.856 1.072 -3.864) 4.419 11.352 ( -1.109 -0.640 -0.223) 1.299 11.367 ( -0.467 -0.270 0.711) 0.893 11.449 ( 0.153 0.088 -0.021) 0.178 11.460 ( 0.331 0.191 0.986) 1.058 11.567 ( 0.142 0.082 -0.544) 0.568 11.618 ( 0.746 0.431 -0.575) 1.036 11.646 ( 1.235 0.713 -3.148) 3.456 11.693 ( -0.828 -0.478 -2.034) 2.247 11.788 ( -0.352 -0.203 -3.635) 3.657 13.317 ( -2.335 -1.348 7.180) 7.670 13.381 ( -0.268 -0.155 5.510) 5.518 13.488 ( -3.934 -2.271 7.588) 8.844 13.709 ( 1.668 0.963 -0.136) 1.931 13.765 ( 1.389 0.802 -0.314) 1.635 13.940 ( 1.242 0.717 -3.567) 3.845 14.005 ( 0.686 0.396 1.079) 1.339 14.036 ( -0.911 -0.526 1.034) 1.475 14.072 ( 1.082 0.624 0.248) 1.273 14.248 ( 2.751 1.588 2.823) 4.249 14.279 ( 4.771 2.754 0.059) 5.509 14.508 ( -1.258 -0.726 -0.972) 1.748 14.647 ( -1.933 -1.116 5.131) 5.595 15.110 ( -0.440 -0.254 -1.624) 1.701 15.273 ( 1.872 1.081 2.577) 3.363 18.906 ( 0.206 0.119 0.033) 0.241 18.923 ( -0.094 -0.054 -0.219) 0.244 19.406 ( 0.014 0.008 0.041) 0.044 20.935 ( 2.063 1.191 8.053) 8.398 21.157 ( -0.061 -0.035 6.099) 6.099 21.219 ( 3.724 2.150 -0.484) 4.327 21.689 ( -3.554 -2.052 9.589) 10.430 22.276 ( -16.288 -9.404 -4.807) 19.412 22.309 ( -15.282 -8.823 -4.328) 18.169 23.094 ( 12.495 7.214 -9.435) 17.239 23.161 ( 14.100 8.141 -9.623) 18.913 23.845 ( -0.214 -0.124 -10.036) 10.039 ======================= Grid point 45 (10/54) ======================= q-point: ( 0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 14.617 8.439 4.818) 17.553 1.012 ( 10.029 5.791 10.688) 15.760 1.357 ( 0.421 0.243 7.430) 7.446 1.499 ( 1.251 0.722 2.757) 3.112 1.572 ( -0.527 -0.305 5.959) 5.990 1.654 ( -0.485 -0.280 1.208) 1.331 1.943 ( 6.428 3.711 3.776) 8.328 2.142 ( -8.614 -4.973 0.350) 9.952 2.256 ( 5.211 3.008 3.205) 6.817 2.453 ( 5.520 3.187 9.926) 11.796 2.814 ( -6.633 -3.830 -0.279) 7.665 2.850 ( -7.356 -4.247 -3.362) 9.135 2.989 ( -6.979 -4.029 -5.463) 9.735 3.207 ( 0.342 0.197 1.471) 1.523 3.425 ( 0.906 0.523 1.763) 2.050 3.532 ( -0.200 -0.116 -2.332) 2.344 3.806 ( -5.161 -2.980 4.757) 7.625 4.083 ( 5.088 2.938 -5.195) 7.843 4.579 ( -0.717 -0.414 -1.578) 1.782 4.666 ( 3.921 2.264 0.109) 4.529 4.819 ( -0.980 -0.566 3.202) 3.395 4.995 ( -2.949 -1.703 -0.882) 3.518 5.119 ( 1.061 0.613 -1.667) 2.069 5.140 ( -3.443 -1.988 0.465) 4.003 5.255 ( -2.812 -1.624 -5.133) 6.074 5.465 ( 3.623 2.092 2.092) 4.678 5.680 ( -3.012 -1.739 1.279) 3.706 5.822 ( 3.424 1.977 1.333) 4.173 6.028 ( 1.207 0.697 4.300) 4.520 6.451 ( 0.148 0.086 -0.232) 0.288 6.488 ( -4.151 -2.397 -0.073) 4.794 6.677 ( 2.418 1.396 -0.923) 2.941 6.776 ( 5.081 2.933 -3.822) 7.002 6.829 ( 3.436 1.984 0.424) 3.990 7.276 ( -0.738 -0.426 -8.551) 8.594 7.714 ( -0.035 -0.020 -0.996) 0.997 7.849 ( -0.068 -0.039 -2.024) 2.025 8.009 ( -3.267 -1.886 -2.404) 4.473 8.050 ( -1.488 -0.859 -3.371) 3.784 8.094 ( 0.902 0.521 -1.141) 1.545 8.114 ( 0.557 0.321 -0.491) 0.809 8.124 ( 0.012 0.007 0.961) 0.962 8.206 ( -0.459 -0.265 -1.327) 1.429 8.299 ( 0.871 0.503 -2.507) 2.701 8.407 ( -0.475 -0.274 -0.899) 1.053 11.305 ( -1.883 -1.087 0.438) 2.218 11.368 ( 0.218 0.126 0.153) 0.295 11.448 ( -0.148 -0.085 0.400) 0.435 11.479 ( 1.002 0.578 0.582) 1.295 11.562 ( -0.458 -0.265 -0.127) 0.544 11.635 ( 0.595 0.343 -3.076) 3.152 11.680 ( -0.130 -0.075 -4.407) 4.410 11.689 ( 1.462 0.844 -1.919) 2.556 11.779 ( -0.309 -0.179 -2.677) 2.701 13.276 ( -0.971 -0.561 6.639) 6.733 13.379 ( 0.173 0.100 5.429) 5.433 13.426 ( -1.672 -0.966 5.931) 6.237 13.745 ( 0.698 0.403 0.704) 1.070 13.809 ( 2.288 1.321 -0.963) 2.812 13.956 ( -0.677 -0.391 -2.170) 2.307 14.005 ( 0.555 0.320 -1.230) 1.387 14.051 ( 1.247 0.720 0.647) 1.579 14.135 ( 3.756 2.168 -0.171) 4.340 14.303 ( 1.121 0.647 3.527) 3.757 14.352 ( 1.400 0.808 2.327) 2.833 14.481 ( -0.099 -0.057 -0.030) 0.118 14.579 ( -3.294 -1.902 4.901) 6.204 15.098 ( -0.426 -0.246 -1.398) 1.482 15.292 ( -0.126 -0.073 4.843) 4.845 18.912 ( 0.251 0.145 -0.052) 0.294 18.922 ( -0.064 -0.037 -0.261) 0.271 19.407 ( 0.008 0.005 0.009) 0.013 21.001 ( 2.729 1.575 9.116) 9.645 21.176 ( 1.391 0.803 8.344) 8.497 21.350 ( 6.371 3.678 -1.137) 7.444 21.578 ( -4.580 -2.644 7.802) 9.425 21.907 ( -11.946 -6.897 -1.734) 13.903 21.963 ( -12.029 -6.945 -2.594) 14.130 23.370 ( 9.169 5.294 -10.706) 15.057 23.458 ( 8.860 5.115 -12.153) 15.886 23.800 ( -3.048 -1.760 -11.748) 12.264 ======================= Grid point 46 (11/54) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -2.027 -1.170 5.801) 6.255 1.282 ( 6.698 3.867 8.333) 11.369 1.352 ( -3.478 -2.008 4.713) 6.192 1.493 ( 0.225 0.130 2.790) 2.802 1.503 ( -3.901 -2.252 8.512) 9.630 1.794 ( 9.737 5.621 -0.135) 11.244 1.873 ( -7.937 -4.582 2.614) 9.530 2.019 ( 1.715 0.990 0.256) 1.997 2.307 ( 1.884 1.088 0.468) 2.225 2.451 ( -16.343 -9.436 -9.599) 21.172 2.747 ( -0.729 -0.421 -1.000) 1.307 2.799 ( 9.487 5.477 5.043) 12.060 3.043 ( 8.175 4.720 0.327) 9.445 3.252 ( 3.916 2.261 -1.676) 4.823 3.459 ( -0.168 -0.097 6.074) 6.077 3.524 ( -4.961 -2.864 3.124) 6.525 3.624 ( -1.430 -0.826 6.531) 6.736 4.145 ( -0.200 -0.116 -7.866) 7.870 4.553 ( -1.223 -0.706 -1.528) 2.081 4.692 ( -2.332 -1.346 0.572) 2.752 4.847 ( 2.520 1.455 1.705) 3.373 4.918 ( -2.232 -1.289 -0.766) 2.689 5.056 ( -1.615 -0.932 -1.204) 2.220 5.157 ( -0.165 -0.095 -0.518) 0.552 5.213 ( 1.576 0.910 -2.657) 3.220 5.551 ( 3.127 1.806 3.096) 4.756 5.641 ( -1.128 -0.651 0.129) 1.309 5.873 ( 0.384 0.221 2.012) 2.060 6.022 ( -1.886 -1.089 3.641) 4.243 6.416 ( 0.158 0.091 -0.285) 0.338 6.459 ( -0.136 -0.079 -1.029) 1.041 6.703 ( -0.576 -0.333 -0.875) 1.099 6.833 ( 0.144 0.083 -1.160) 1.172 6.950 ( 2.123 1.226 -1.749) 3.012 7.264 ( 2.328 1.344 -7.916) 8.360 7.725 ( 0.015 0.009 -2.168) 2.168 7.863 ( 1.081 0.624 -1.479) 1.935 7.949 ( -1.217 -0.703 -0.900) 1.668 7.998 ( -1.433 -0.827 -2.677) 3.147 8.070 ( -1.355 -0.782 -1.598) 2.236 8.122 ( 0.667 0.385 -0.595) 0.973 8.173 ( -0.094 -0.054 0.478) 0.491 8.190 ( 0.734 0.424 -2.016) 2.187 8.316 ( 0.388 0.224 -3.206) 3.237 8.381 ( -1.407 -0.812 0.360) 1.664 11.279 ( 0.034 0.020 0.734) 0.735 11.372 ( 0.082 0.048 0.132) 0.163 11.444 ( -0.186 -0.108 0.330) 0.394 11.490 ( -0.445 -0.257 -0.069) 0.519 11.561 ( 0.681 0.393 0.659) 1.025 11.646 ( 0.271 0.156 -3.437) 3.451 11.670 ( -0.509 -0.294 -4.554) 4.592 11.713 ( 0.113 0.065 -2.591) 2.594 11.772 ( -0.265 -0.153 -2.417) 2.436 13.264 ( -0.039 -0.023 5.993) 5.994 13.381 ( -0.361 -0.208 5.142) 5.159 13.405 ( 0.356 0.206 5.804) 5.819 13.743 ( -0.696 -0.402 0.148) 0.817 13.869 ( 2.157 1.245 -0.757) 2.603 13.917 ( -1.974 -1.140 -0.324) 2.302 14.034 ( 1.074 0.620 -1.186) 1.716 14.073 ( 0.539 0.311 -0.977) 1.158 14.212 ( 0.703 0.406 0.486) 0.947 14.309 ( -0.331 -0.191 4.831) 4.846 14.356 ( 0.778 0.449 -0.550) 1.054 14.472 ( -3.494 -2.017 1.121) 4.187 14.546 ( 2.725 1.573 5.564) 6.392 15.092 ( 0.052 0.030 -1.518) 1.520 15.280 ( -0.631 -0.365 5.659) 5.706 18.916 ( -0.015 -0.009 -0.110) 0.111 18.920 ( 0.006 0.003 -0.271) 0.271 19.407 ( 0.000 0.000 -0.010) 0.010 21.038 ( -0.151 -0.087 9.751) 9.753 21.207 ( 0.274 0.158 9.921) 9.926 21.468 ( 0.074 0.043 -1.353) 1.356 21.518 ( 0.399 0.230 6.488) 6.504 21.734 ( -0.757 -0.437 -2.338) 2.496 21.771 ( -0.181 -0.105 -1.044) 1.065 23.512 ( 0.571 0.330 -10.482) 10.503 23.574 ( 0.009 0.005 -13.131) 13.131 23.733 ( -0.538 -0.311 -12.375) 12.390 ======================= Grid point 48 (12/54) ======================= q-point: (-0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -12.098 -6.985 6.721) 15.503 1.070 ( -14.454 -8.345 7.283) 18.210 1.378 ( -0.674 -0.389 8.158) 8.195 1.442 ( 1.922 1.110 5.241) 5.692 1.573 ( 3.291 1.900 5.367) 6.576 1.729 ( -4.661 -2.691 2.689) 6.016 1.917 ( -12.406 -7.163 -1.112) 14.368 2.036 ( 4.808 2.776 3.721) 6.683 2.235 ( 5.028 2.903 -0.888) 5.873 2.405 ( 3.789 2.188 4.853) 6.534 2.742 ( 2.710 1.565 -2.644) 4.097 2.954 ( 4.442 2.565 2.298) 5.621 3.166 ( 0.948 0.548 0.215) 1.116 3.293 ( -3.722 -2.149 6.386) 7.697 3.416 ( 4.726 2.729 -3.019) 6.237 3.491 ( 1.694 0.978 2.312) 3.029 3.758 ( 6.101 3.522 0.881) 7.099 4.079 ( -4.924 -2.843 -6.614) 8.722 4.529 ( -0.290 -0.167 -3.224) 3.241 4.624 ( -2.355 -1.359 -0.559) 2.776 4.824 ( -1.246 -0.720 3.567) 3.847 4.957 ( 2.756 1.591 -1.055) 3.353 5.049 ( 0.293 0.169 -3.363) 3.380 5.169 ( 1.202 0.694 -0.085) 1.391 5.289 ( 3.511 2.027 -2.304) 4.663 5.546 ( -4.490 -2.592 2.921) 5.950 5.657 ( 3.264 1.884 0.331) 3.783 5.852 ( -2.027 -1.170 2.573) 3.478 5.973 ( -0.834 -0.482 2.397) 2.583 6.422 ( 0.048 0.028 -1.588) 1.589 6.504 ( 3.036 1.753 0.193) 3.511 6.651 ( -3.228 -1.864 -0.716) 3.795 6.805 ( -2.235 -1.290 -1.141) 2.822 6.872 ( -5.681 -3.280 -0.464) 6.576 7.392 ( 3.986 2.301 -6.072) 7.619 7.699 ( -0.742 -0.428 -0.941) 1.272 7.898 ( 1.292 0.746 -3.405) 3.717 7.938 ( 0.472 0.272 -1.051) 1.184 7.999 ( 0.231 0.133 -3.075) 3.086 8.061 ( 1.072 0.619 -1.902) 2.269 8.115 ( -0.986 -0.569 -1.267) 1.704 8.166 ( 0.597 0.345 -0.025) 0.690 8.214 ( 0.386 0.223 -0.775) 0.894 8.314 ( -0.817 -0.471 -3.214) 3.349 8.353 ( -0.333 -0.192 -0.738) 0.832 11.305 ( 1.797 1.037 0.592) 2.158 11.374 ( 0.093 0.054 0.094) 0.143 11.438 ( -0.286 -0.165 0.359) 0.488 11.469 ( -0.840 -0.485 0.024) 0.970 11.585 ( 0.939 0.542 0.820) 1.359 11.646 ( -0.490 -0.283 -2.041) 2.118 11.650 ( -1.217 -0.702 -3.601) 3.865 11.695 ( -0.960 -0.554 -3.627) 3.792 11.774 ( 0.465 0.268 -3.333) 3.376 13.273 ( 0.840 0.485 6.441) 6.514 13.374 ( -0.028 -0.016 5.161) 5.161 13.432 ( 1.533 0.885 5.956) 6.214 13.719 ( -1.130 -0.652 -0.457) 1.382 13.855 ( -2.395 -1.383 0.832) 2.888 13.919 ( 1.205 0.696 -1.585) 2.109 14.033 ( -0.828 -0.478 0.139) 0.966 14.077 ( -1.095 -0.632 -0.933) 1.571 14.180 ( -1.311 -0.757 1.069) 1.854 14.284 ( -1.589 -0.917 5.121) 5.440 14.348 ( -4.090 -2.361 0.142) 4.724 14.441 ( 2.792 1.612 -0.975) 3.369 14.617 ( 2.408 1.391 5.504) 6.167 15.100 ( 0.477 0.276 -1.890) 1.969 15.269 ( -0.209 -0.121 4.937) 4.942 18.912 ( -0.245 -0.141 -0.058) 0.288 18.922 ( 0.057 0.033 -0.270) 0.278 19.407 ( -0.008 -0.005 0.006) 0.012 20.998 ( -2.616 -1.510 9.090) 9.578 21.185 ( -1.413 -0.816 9.057) 9.203 21.352 ( -6.324 -3.651 -0.926) 7.361 21.584 ( 4.272 2.466 8.016) 9.412 21.875 ( 11.446 6.608 -3.166) 13.590 21.967 ( 12.347 7.129 -2.583) 14.489 23.389 ( -8.827 -5.096 -10.095) 14.346 23.453 ( -9.150 -5.283 -12.239) 16.169 23.789 ( 3.158 1.823 -12.095) 12.632 ======================= Grid point 49 (13/54) ======================= q-point: (-0.17 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -12.036 -6.949 12.699) 18.826 0.707 ( -13.534 -7.814 16.638) 22.827 1.233 ( -21.814 -12.594 23.634) 34.540 1.387 ( 1.115 0.644 8.265) 8.365 1.598 ( 1.759 1.015 2.427) 3.165 1.653 ( 1.299 0.750 0.748) 1.676 1.737 ( -1.504 -0.868 2.362) 2.931 2.213 ( 6.032 3.482 1.270) 7.080 2.315 ( 1.708 0.986 3.926) 4.394 2.488 ( 5.236 3.023 10.401) 12.031 2.884 ( 5.189 2.996 -2.657) 6.554 3.036 ( 1.783 1.030 2.373) 3.142 3.248 ( 8.510 4.913 -2.614) 10.169 3.345 ( 6.131 3.540 -1.007) 7.151 3.475 ( 1.487 0.858 1.644) 2.377 3.540 ( 1.485 0.857 0.280) 1.737 3.786 ( -4.506 -2.601 -4.796) 7.076 3.912 ( -8.092 -4.672 -2.383) 9.642 4.545 ( 1.171 0.676 -6.096) 6.244 4.586 ( -0.742 -0.428 -0.094) 0.861 4.832 ( 1.049 0.605 3.678) 3.872 5.039 ( 3.598 2.077 -2.122) 4.665 5.059 ( 0.572 0.330 -3.191) 3.259 5.176 ( -0.464 -0.268 -0.673) 0.861 5.310 ( -3.545 -2.047 -3.008) 5.080 5.424 ( -4.995 -2.884 1.090) 5.870 5.707 ( -1.327 -0.766 -1.290) 2.003 5.844 ( 4.550 2.627 3.940) 6.567 5.990 ( 2.147 1.239 3.138) 3.999 6.441 ( 0.932 0.538 0.109) 1.082 6.534 ( -1.961 -1.132 0.884) 2.431 6.581 ( -0.811 -0.468 -2.646) 2.806 6.737 ( -2.601 -1.502 -0.528) 3.049 6.765 ( -2.053 -1.185 0.897) 2.535 7.294 ( -11.952 -6.900 -11.985) 18.279 7.786 ( 6.869 3.966 3.612) 8.715 7.903 ( -0.354 -0.204 -6.200) 6.214 7.961 ( -0.195 -0.112 -1.997) 2.009 7.994 ( 0.819 0.473 0.102) 0.951 8.097 ( 0.723 0.417 -2.327) 2.473 8.105 ( -0.110 -0.064 -1.373) 1.379 8.189 ( 1.105 0.638 -0.258) 1.301 8.214 ( -0.106 -0.061 -0.661) 0.672 8.286 ( -1.000 -0.578 -1.691) 2.048 8.360 ( 0.219 0.126 -3.673) 3.682 11.346 ( 1.088 0.628 0.141) 1.264 11.378 ( 0.161 0.093 0.366) 0.411 11.437 ( 0.476 0.275 0.275) 0.615 11.457 ( -0.126 -0.073 0.526) 0.546 11.586 ( -1.606 -0.927 -0.347) 1.887 11.611 ( -0.335 -0.193 0.879) 0.961 11.638 ( -0.366 -0.211 -4.156) 4.177 11.692 ( 0.750 0.433 -2.339) 2.494 11.787 ( 0.450 0.260 -3.761) 3.797 13.313 ( 2.478 1.431 7.126) 7.678 13.380 ( 0.387 0.224 5.434) 5.453 13.487 ( 3.632 2.097 7.214) 8.344 13.692 ( -0.823 -0.475 -0.589) 1.118 13.792 ( -2.583 -1.491 0.427) 3.013 13.928 ( -0.405 -0.234 -2.650) 2.691 14.017 ( -1.468 -0.847 0.903) 1.920 14.034 ( 0.008 0.005 1.930) 1.931 14.153 ( -2.071 -1.195 -0.343) 2.415 14.223 ( -4.262 -2.461 0.575) 4.955 14.249 ( -2.675 -1.545 1.201) 3.314 14.504 ( 1.787 1.032 -1.065) 2.322 14.659 ( 0.947 0.547 5.208) 5.322 15.111 ( 0.349 0.201 -1.963) 2.004 15.259 ( -0.986 -0.569 2.972) 3.182 18.906 ( -0.200 -0.115 0.032) 0.233 18.923 ( 0.098 0.057 -0.222) 0.249 19.406 ( -0.014 -0.008 0.040) 0.043 20.935 ( -2.018 -1.165 8.108) 8.437 21.160 ( -0.231 -0.134 6.129) 6.135 21.221 ( -3.774 -2.179 -0.327) 4.370 21.689 ( 3.465 2.001 9.579) 10.381 22.249 ( 17.265 9.968 -4.878) 20.524 22.317 ( 15.127 8.734 -4.469) 18.030 23.114 ( -12.871 -7.431 -9.359) 17.563 23.152 ( -14.010 -8.089 -9.600) 18.812 23.841 ( 0.520 0.300 -10.043) 10.061 ======================= Grid point 51 (14/54) ======================= q-point: ( 0.17 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 10.168 13.899 7.448) 18.763 0.966 ( 7.332 15.295 9.361) 19.373 1.373 ( -0.695 0.663 7.627) 7.687 1.426 ( 1.077 -0.649 5.400) 5.545 1.590 ( -0.521 -0.888 6.196) 6.281 1.697 ( -0.620 2.636 2.071) 3.409 1.859 ( 9.663 12.460 3.389) 16.128 2.115 ( 0.836 -6.780 4.206) 8.022 2.278 ( -2.968 -3.048 -0.285) 4.264 2.418 ( -0.758 -2.193 8.082) 8.408 2.794 ( -0.801 -6.803 -3.153) 7.540 2.928 ( -7.338 -5.975 1.982) 9.669 3.126 ( -4.703 -0.864 -1.194) 4.928 3.265 ( -3.128 1.818 0.222) 3.625 3.426 ( -1.555 -1.212 3.243) 3.795 3.517 ( -0.319 -2.460 -3.832) 4.565 3.872 ( 3.102 0.233 -4.194) 5.221 3.977 ( 0.052 1.171 0.580) 1.308 4.567 ( 2.408 -0.467 -3.320) 4.127 4.620 ( 2.293 1.884 0.038) 2.968 4.818 ( -0.420 -0.915 4.235) 4.353 5.002 ( 0.142 -3.541 -1.776) 3.964 5.072 ( 1.164 -1.420 -1.854) 2.609 5.172 ( -0.094 -0.536 -2.001) 2.074 5.292 ( -3.582 -2.641 -2.585) 5.147 5.472 ( -0.181 5.353 1.584) 5.585 5.702 ( -0.895 -3.518 2.098) 4.192 5.812 ( 0.217 3.562 0.859) 3.670 5.994 ( 1.952 -0.461 3.798) 4.296 6.445 ( 1.363 0.701 -0.743) 1.704 6.524 ( -0.300 -3.401 -1.651) 3.792 6.632 ( -1.133 2.092 1.790) 2.977 6.762 ( 2.270 4.093 -1.831) 5.026 6.835 ( 2.255 5.827 -1.662) 6.466 7.342 ( -4.501 2.984 -8.214) 9.830 7.709 ( -0.275 -1.753 0.086) 1.777 7.874 ( -2.053 0.860 -3.485) 4.135 7.990 ( 3.432 -3.479 0.805) 4.953 8.022 ( 0.569 -1.321 -4.189) 4.429 8.071 ( -0.892 -1.888 -2.423) 3.198 8.113 ( 0.649 0.898 -0.664) 1.292 8.154 ( -1.721 -0.685 0.411) 1.897 8.218 ( -0.002 0.780 -1.368) 1.575 8.300 ( 0.121 1.394 -2.223) 2.627 8.378 ( 1.746 -1.577 -1.840) 2.987 11.330 ( -0.644 -1.400 -0.006) 1.541 11.350 ( -1.077 -1.075 0.851) 1.743 11.417 ( -0.570 -1.732 0.626) 1.928 11.494 ( 1.725 2.104 0.039) 2.721 11.600 ( -0.916 1.938 -0.028) 2.144 11.626 ( 0.786 0.579 -1.561) 1.841 11.658 ( 1.580 0.214 -3.091) 3.478 11.685 ( -0.216 0.099 -3.837) 3.844 11.779 ( -0.129 -0.526 -3.274) 3.318 13.282 ( -0.597 -1.296 6.764) 6.912 13.375 ( 0.063 -0.242 5.330) 5.336 13.440 ( -1.255 -1.830 6.160) 6.548 13.727 ( 1.989 1.222 -0.158) 2.339 13.820 ( -0.297 2.990 0.214) 3.013 13.937 ( 0.756 -0.995 -1.951) 2.317 14.029 ( 0.093 1.652 -0.166) 1.663 14.060 ( 0.532 2.251 0.510) 2.369 14.127 ( -1.671 2.750 -0.440) 3.248 14.286 ( 1.839 1.680 3.601) 4.378 14.326 ( 2.346 2.336 1.784) 3.761 14.468 ( -0.605 -2.902 -0.880) 3.092 14.621 ( -2.241 -1.448 5.271) 5.907 15.102 ( -0.374 -0.453 -1.675) 1.775 15.279 ( 0.924 -0.339 4.405) 4.513 18.910 ( 0.157 0.254 -0.032) 0.300 18.922 ( -0.028 -0.055 -0.256) 0.263 19.407 ( 0.007 0.012 0.014) 0.020 20.984 ( 1.923 3.158 8.746) 9.495 21.171 ( 0.273 1.120 8.416) 8.494 21.300 ( 2.854 5.096 -0.679) 5.880 21.612 ( -2.814 -4.533 8.277) 9.848 21.991 ( -6.038 -14.815 -3.595) 16.397 22.027 ( -9.040 -13.542 -2.173) 16.426 23.330 ( 5.202 11.045 -10.632) 16.189 23.382 ( 6.909 10.985 -11.361) 17.248 23.818 ( -0.968 -2.426 -11.870) 12.154 ======================= Grid point 52 (15/54) ======================= q-point: ( 0.33 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 3.195 5.935 6.911) 9.654 1.209 ( 4.605 8.084 5.720) 10.921 1.383 ( 0.565 1.920 5.742) 6.080 1.438 ( 3.217 -3.078 3.412) 5.610 1.552 ( -2.482 -1.735 8.337) 8.870 1.719 ( 2.260 3.631 0.792) 4.349 1.921 ( -2.371 -3.401 1.747) 4.499 2.080 ( -6.520 -1.978 -0.486) 6.830 2.246 ( 2.799 -2.244 -0.342) 3.604 2.547 ( 12.449 -1.094 2.898) 12.829 2.639 ( -8.790 -4.533 -3.490) 10.487 2.790 ( -1.517 0.569 -1.343) 2.105 3.090 ( -1.937 8.586 -1.219) 8.886 3.246 ( -1.408 2.851 0.068) 3.181 3.455 ( 2.231 -0.512 1.690) 2.845 3.497 ( 2.440 0.944 1.429) 2.981 3.772 ( -12.206 -0.813 6.330) 13.774 4.015 ( 7.635 -9.113 -2.466) 12.142 4.586 ( -0.881 1.446 -0.919) 1.926 4.699 ( 2.116 0.437 -0.065) 2.162 4.802 ( 1.007 0.209 2.285) 2.506 4.954 ( -2.120 -1.687 -1.417) 3.057 5.063 ( -0.863 -1.800 -0.596) 2.083 5.152 ( 0.041 -3.807 -3.255) 5.009 5.196 ( -1.259 -0.351 0.421) 1.373 5.530 ( 1.186 3.123 0.063) 3.342 5.662 ( -0.824 -0.143 1.927) 2.101 5.880 ( 1.138 3.168 1.869) 3.850 6.016 ( 0.812 -1.503 3.973) 4.324 6.403 ( -1.754 -3.627 1.243) 4.216 6.502 ( -1.813 2.424 -1.943) 3.597 6.683 ( 5.773 -2.297 -0.789) 6.263 6.815 ( -3.872 7.835 -2.761) 9.165 7.001 ( 6.077 7.414 -3.737) 10.289 7.235 ( -4.215 -4.999 -7.221) 9.742 7.718 ( 0.822 0.519 -1.796) 2.042 7.869 ( -0.153 1.886 -1.529) 2.433 7.962 ( -1.162 -1.912 -1.042) 2.468 7.999 ( -0.861 -3.310 -2.463) 4.215 8.063 ( 1.552 -1.759 -0.686) 2.444 8.085 ( -0.644 -1.634 0.049) 1.757 8.166 ( 0.616 1.119 -0.291) 1.311 8.225 ( -0.749 1.854 -2.175) 2.954 8.317 ( 0.182 1.032 -2.589) 2.793 8.376 ( 0.219 -1.967 0.104) 1.982 11.293 ( -1.396 -0.053 0.523) 1.492 11.340 ( 1.131 -2.025 0.730) 2.432 11.393 ( 0.804 -2.689 0.719) 2.898 11.544 ( -0.044 3.294 -0.059) 3.295 11.592 ( -1.704 1.967 -0.034) 2.603 11.645 ( 0.456 0.607 -2.976) 3.071 11.673 ( -0.230 -0.420 -4.549) 4.574 11.695 ( 1.258 -0.352 -2.951) 3.227 11.773 ( -0.100 -0.307 -2.549) 2.569 13.266 ( -0.238 -0.275 5.906) 5.917 13.379 ( 0.396 0.024 5.373) 5.387 13.404 ( -0.758 -0.978 5.684) 5.818 13.766 ( -0.126 1.515 0.456) 1.588 13.853 ( 1.092 2.111 -0.776) 2.500 13.925 ( -0.502 -1.827 -0.418) 1.940 14.044 ( -0.260 1.953 -1.918) 2.749 14.089 ( -0.739 2.715 0.035) 2.814 14.174 ( 3.273 0.937 -0.325) 3.420 14.319 ( 0.087 0.958 3.353) 3.489 14.356 ( -0.593 -0.135 0.806) 1.009 14.446 ( 1.594 -2.849 1.162) 3.465 14.565 ( -2.012 0.267 5.520) 5.881 15.092 ( -0.154 -0.212 -1.500) 1.523 15.280 ( -0.023 -0.710 5.620) 5.665 18.915 ( 0.123 0.162 -0.129) 0.241 18.921 ( -0.057 -0.057 -0.252) 0.265 19.407 ( 0.001 0.005 -0.017) 0.018 21.055 ( 0.856 3.414 9.836) 10.447 21.186 ( 0.860 -0.605 9.796) 9.853 21.415 ( 3.863 1.371 -0.530) 4.133 21.530 ( -1.018 -0.594 6.044) 6.158 21.748 ( -4.737 -7.200 -1.797) 8.804 21.777 ( -4.543 -7.803 -1.068) 9.092 23.501 ( 3.010 4.754 -10.783) 12.163 23.581 ( 3.293 6.278 -13.171) 14.958 23.756 ( -2.460 -2.180 -12.598) 13.019 ======================= Grid point 53 (16/54) ======================= q-point: (-0.50 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -8.566 1.337 6.537) 10.858 1.287 ( -11.602 -3.480 5.469) 13.290 1.348 ( 3.088 1.348 5.305) 6.284 1.409 ( -0.603 -2.042 4.619) 5.086 1.544 ( 1.573 1.995 7.702) 8.110 1.767 ( -1.631 -3.881 2.577) 4.936 1.904 ( 4.388 2.884 0.923) 5.331 2.080 ( 4.445 3.370 -0.050) 5.578 2.268 ( -3.037 -4.547 -2.206) 5.896 2.364 ( -5.191 3.676 -1.539) 6.545 2.730 ( 2.570 -2.379 -0.696) 3.571 2.807 ( 5.259 -0.948 0.200) 5.347 3.152 ( -0.806 0.848 0.846) 1.444 3.336 ( 4.738 2.607 -2.103) 5.802 3.408 ( -3.996 -4.255 1.138) 5.947 3.488 ( -5.198 0.641 5.840) 7.845 3.723 ( 5.842 10.739 3.313) 12.666 4.021 ( 3.870 -9.889 -1.897) 10.787 4.574 ( -2.288 2.278 -1.560) 3.586 4.670 ( -2.886 -0.310 -0.479) 2.942 4.830 ( -0.268 -2.181 3.088) 3.789 4.936 ( 1.359 2.229 -1.512) 3.017 5.050 ( 0.688 0.669 -2.240) 2.437 5.137 ( 2.352 -1.295 -2.154) 3.442 5.223 ( 3.059 -0.466 0.557) 3.144 5.557 ( -0.704 -1.210 -0.150) 1.408 5.655 ( -0.074 1.236 2.451) 2.746 5.886 ( -2.694 0.386 2.223) 3.514 5.992 ( -0.907 -0.383 2.990) 3.148 6.414 ( 4.546 -0.547 1.208) 4.735 6.482 ( -2.600 2.549 -2.131) 4.219 6.700 ( 0.199 -5.481 -0.342) 5.495 6.819 ( -4.725 7.071 -2.458) 8.853 6.996 ( -8.073 -2.428 -3.585) 9.161 7.273 ( 9.152 -0.276 -6.771) 11.388 7.717 ( -1.168 -0.472 -1.663) 2.087 7.889 ( -0.138 0.640 -2.084) 2.184 7.937 ( -0.023 0.389 0.049) 0.393 7.982 ( 1.922 -0.023 -2.688) 3.304 8.044 ( 0.262 -0.784 -1.532) 1.741 8.106 ( 2.251 -1.332 0.059) 2.617 8.164 ( -1.202 0.089 -0.495) 1.303 8.230 ( -0.844 1.283 -1.946) 2.479 8.326 ( -0.499 0.268 -3.183) 3.233 8.358 ( -0.020 -0.493 0.518) 0.715 11.293 ( 0.779 1.183 0.598) 1.538 11.340 ( 1.276 -2.058 0.677) 2.514 11.392 ( 1.731 -1.933 0.692) 2.685 11.538 ( -3.117 1.974 -0.318) 3.703 11.603 ( -0.120 2.140 0.403) 2.181 11.652 ( -0.435 -0.168 -2.072) 2.124 11.660 ( -0.485 -0.092 -4.842) 4.867 11.697 ( -0.107 -1.142 -3.463) 3.648 11.770 ( 0.125 0.085 -2.851) 2.855 13.265 ( 0.305 0.091 5.869) 5.877 13.376 ( -0.359 -0.123 5.233) 5.247 13.408 ( 1.361 -0.039 5.762) 5.921 13.756 ( -2.083 1.225 0.013) 2.417 13.880 ( -1.681 -1.731 0.103) 2.415 13.902 ( 1.468 1.307 -0.814) 2.128 14.060 ( -0.591 0.540 -1.019) 1.296 14.087 ( -1.364 1.491 -0.947) 2.232 14.185 ( -1.362 -2.536 0.630) 2.947 14.315 ( -1.349 0.583 3.952) 4.217 14.371 ( 1.123 0.243 -0.782) 1.390 14.414 ( -0.380 -1.409 1.511) 2.100 14.581 ( 2.045 0.682 5.656) 6.053 15.093 ( 0.322 -0.003 -1.645) 1.676 15.274 ( -0.059 0.029 5.632) 5.632 18.915 ( -0.210 -0.017 -0.131) 0.249 18.921 ( 0.076 0.018 -0.254) 0.266 19.407 ( -0.005 0.001 -0.017) 0.018 21.053 ( -3.489 1.041 9.766) 10.422 21.189 ( 0.367 -1.192 10.143) 10.220 21.416 ( -3.191 -2.739 -0.607) 4.249 21.533 ( 1.472 0.402 6.372) 6.552 21.742 ( 6.829 0.907 -2.405) 7.296 21.775 ( 9.873 0.159 -1.075) 9.932 23.505 ( -5.068 -0.529 -10.664) 11.818 23.583 ( -7.311 0.250 -13.027) 14.941 23.751 ( 2.846 1.353 -12.824) 13.206 ======================= Grid point 58 (17/54) ======================= q-point: ( 0.33 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( -0.000 -0.000 10.817) 10.817 1.263 ( -0.000 -0.000 -0.718) 0.718 1.398 ( -0.000 -0.000 1.834) 1.834 1.438 ( -0.000 -0.000 7.455) 7.455 1.539 ( -0.000 -0.000 9.512) 9.512 1.728 ( -0.000 -0.000 2.693) 2.693 1.952 ( 0.000 0.000 0.160) 0.160 1.987 ( -0.000 -0.000 0.949) 0.949 2.231 ( -0.000 -0.000 1.760) 1.760 2.499 ( 0.000 -0.000 -7.151) 7.151 2.596 ( -0.000 -0.000 -2.255) 2.255 2.826 ( -0.000 -0.000 -1.117) 1.117 3.211 ( -0.000 -0.000 2.944) 2.944 3.294 ( -0.000 -0.000 -6.888) 6.888 3.354 ( 0.000 -0.000 -3.650) 3.650 3.697 ( 0.000 0.000 6.612) 6.612 3.733 ( -0.000 -0.000 8.905) 8.905 3.798 ( -0.000 -0.000 3.059) 3.059 4.618 ( -0.000 -0.000 0.839) 0.839 4.696 ( -0.000 -0.000 -2.094) 2.094 4.815 ( -0.000 -0.000 2.772) 2.772 4.951 ( -0.000 -0.000 -3.545) 3.545 5.032 ( -0.000 -0.000 -1.874) 1.874 5.075 ( -0.000 -0.000 0.269) 0.269 5.205 ( -0.000 -0.000 0.295) 0.295 5.567 ( -0.000 -0.000 -2.223) 2.223 5.661 ( -0.000 -0.000 3.359) 3.359 5.932 ( -0.000 -0.000 2.556) 2.556 5.989 ( -0.000 -0.000 3.356) 3.356 6.346 ( -0.000 -0.000 1.843) 1.843 6.555 ( -0.000 -0.000 -3.503) 3.503 6.638 ( 0.000 -0.000 0.390) 0.390 7.024 ( -0.000 -0.000 -4.280) 4.280 7.040 ( 0.000 0.000 -7.398) 7.398 7.108 ( 0.000 0.000 -4.529) 4.529 7.727 ( -0.000 -0.000 -1.748) 1.748 7.914 ( -0.000 -0.000 -0.855) 0.855 7.937 ( -0.000 0.000 -2.007) 2.007 7.945 ( 0.000 -0.000 -0.542) 0.542 8.043 ( -0.000 -0.000 -0.907) 0.907 8.061 ( -0.000 -0.000 0.513) 0.513 8.177 ( -0.000 -0.000 -0.409) 0.409 8.251 ( -0.000 -0.000 -3.026) 3.026 8.336 ( -0.000 -0.000 -3.119) 3.119 8.346 ( -0.000 0.000 1.520) 1.520 11.294 ( -0.000 -0.000 0.353) 0.353 11.314 ( -0.000 -0.000 1.222) 1.222 11.361 ( -0.000 -0.000 0.917) 0.917 11.595 ( -0.000 -0.000 -0.260) 0.260 11.604 ( 0.000 -0.000 -0.040) 0.040 11.659 ( -0.000 -0.000 -1.318) 1.318 11.666 ( -0.000 -0.000 -5.243) 5.243 11.685 ( -0.000 -0.000 -4.219) 4.219 11.770 ( -0.000 -0.000 -2.712) 2.712 13.263 ( -0.000 -0.000 5.507) 5.507 13.384 ( -0.000 -0.000 5.386) 5.386 13.388 ( 0.000 -0.000 5.659) 5.659 13.791 ( -0.000 -0.000 0.282) 0.282 13.878 ( -0.000 -0.000 -0.606) 0.606 13.898 ( -0.000 -0.000 -0.177) 0.177 14.061 ( -0.000 -0.000 -0.969) 0.969 14.147 ( -0.000 -0.000 -0.733) 0.733 14.168 ( -0.000 -0.000 -0.236) 0.236 14.326 ( -0.000 -0.000 1.813) 1.813 14.365 ( -0.000 -0.000 -1.345) 1.345 14.401 ( -0.000 -0.000 3.397) 3.397 14.568 ( -0.000 -0.000 6.292) 6.292 15.090 ( -0.000 -0.000 -1.603) 1.603 15.272 ( -0.000 -0.000 5.961) 5.961 18.918 ( 0.000 -0.000 -0.248) 0.248 18.920 ( -0.000 -0.000 -0.168) 0.168 19.407 ( -0.000 -0.000 -0.034) 0.034 21.135 ( 0.000 0.000 10.313) 10.313 21.139 ( -0.000 -0.000 10.668) 10.668 21.417 ( -0.000 -0.000 1.282) 1.282 21.542 ( -0.000 -0.000 4.398) 4.398 21.662 ( -0.000 -0.000 -1.843) 1.843 21.680 ( -0.000 -0.000 -0.945) 0.945 23.550 ( -0.000 -0.000 -10.635) 10.635 23.688 ( -0.000 -0.000 -13.900) 13.900 23.706 ( 0.000 0.000 -13.142) 13.142 ======================= Grid point 86 (18/54) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 0.000 0.000 22.326) 22.326 1.015 ( 0.000 0.000 24.419) 24.419 1.516 ( 0.000 0.000 25.635) 25.635 1.626 ( 0.000 0.000 -1.527) 1.527 1.635 ( 0.000 0.000 17.657) 17.657 1.725 ( 0.000 0.000 -0.157) 0.157 1.794 ( 0.000 0.000 8.741) 8.741 2.198 ( 0.000 0.000 -0.190) 0.190 2.441 ( 0.000 0.000 1.370) 1.370 2.848 ( 0.000 0.000 7.357) 7.357 2.913 ( 0.000 0.000 -1.364) 1.364 3.077 ( 0.000 0.000 3.742) 3.742 3.372 ( 0.000 0.000 -9.125) 9.125 3.373 ( 0.000 0.000 -4.483) 4.483 3.382 ( 0.000 0.000 -7.820) 7.820 3.580 ( 0.000 0.000 -4.118) 4.118 3.696 ( 0.000 0.000 -2.810) 2.810 3.700 ( 0.000 0.000 7.340) 7.340 4.452 ( 0.000 0.000 -3.094) 3.094 4.590 ( 0.000 0.000 2.239) 2.239 4.789 ( 0.000 0.000 -3.380) 3.380 5.012 ( 0.000 0.000 -3.643) 3.643 5.036 ( 0.000 0.000 -1.513) 1.513 5.150 ( 0.000 0.000 -2.073) 2.073 5.250 ( 0.000 0.000 -3.785) 3.785 5.419 ( 0.000 0.000 8.718) 8.718 5.679 ( 0.000 0.000 5.123) 5.123 6.017 ( 0.000 0.000 -7.204) 7.204 6.019 ( 0.000 0.000 3.881) 3.881 6.409 ( 0.000 0.000 0.702) 0.702 6.527 ( 0.000 0.000 2.399) 2.399 6.547 ( 0.000 0.000 -3.365) 3.365 6.716 ( 0.000 0.000 1.437) 1.437 6.823 ( 0.000 0.000 2.159) 2.159 6.835 ( 0.000 0.000 -9.181) 9.181 7.808 ( 0.000 0.000 -4.107) 4.107 7.863 ( 0.000 0.000 -3.581) 3.581 7.901 ( 0.000 0.000 -3.048) 3.048 8.031 ( 0.000 0.000 0.658) 0.658 8.045 ( 0.000 0.000 -4.289) 4.289 8.077 ( 0.000 0.000 -0.846) 0.846 8.183 ( 0.000 0.000 -2.213) 2.213 8.222 ( 0.000 0.000 1.418) 1.418 8.228 ( 0.000 0.000 -2.710) 2.710 8.292 ( 0.000 0.000 -2.662) 2.662 11.364 ( 0.000 0.000 0.483) 0.483 11.396 ( 0.000 0.000 0.657) 0.657 11.458 ( 0.000 0.000 0.722) 0.722 11.467 ( 0.000 0.000 0.632) 0.632 11.536 ( 0.000 0.000 -5.076) 5.076 11.556 ( 0.000 0.000 0.300) 0.300 11.633 ( 0.000 0.000 0.981) 0.981 11.679 ( 0.000 0.000 -3.494) 3.494 11.725 ( 0.000 0.000 -2.035) 2.035 13.471 ( 0.000 0.000 5.641) 5.641 13.519 ( 0.000 0.000 7.022) 7.022 13.658 ( 0.000 0.000 -0.350) 0.350 13.708 ( 0.000 0.000 1.879) 1.879 13.712 ( 0.000 0.000 -0.460) 0.460 13.888 ( 0.000 0.000 -0.126) 0.126 14.013 ( 0.000 0.000 0.819) 0.819 14.073 ( 0.000 0.000 0.159) 0.159 14.107 ( 0.000 0.000 0.630) 0.630 14.156 ( 0.000 0.000 4.367) 4.367 14.289 ( 0.000 0.000 4.676) 4.676 14.543 ( 0.000 0.000 2.366) 2.366 14.764 ( 0.000 0.000 4.292) 4.292 15.105 ( 0.000 0.000 0.640) 0.640 15.284 ( 0.000 0.000 2.546) 2.546 18.904 ( 0.000 0.000 0.078) 0.078 18.917 ( 0.000 0.000 -0.491) 0.491 19.408 ( 0.000 0.000 0.082) 0.082 21.114 ( 0.000 0.000 12.155) 12.155 21.149 ( 0.000 0.000 -0.102) 0.102 21.197 ( 0.000 0.000 0.759) 0.759 22.006 ( 0.000 0.000 16.736) 16.736 22.398 ( 0.000 0.000 -11.921) 11.921 22.436 ( 0.000 0.000 -11.259) 11.259 22.612 ( 0.000 0.000 -13.618) 13.618 22.666 ( 0.000 0.000 -12.580) 12.580 23.752 ( 0.000 0.000 -4.777) 4.777 ======================= Grid point 87 (19/54) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 2.525 1.458 17.947) 18.183 1.078 ( 6.283 3.628 20.428) 21.678 1.533 ( -2.351 -1.357 5.626) 6.247 1.584 ( -2.345 -1.354 5.870) 6.464 1.685 ( 1.350 0.779 7.591) 7.749 1.794 ( 1.194 0.690 9.519) 9.618 1.868 ( 11.259 6.500 14.072) 19.158 2.199 ( -0.397 -0.229 -0.514) 0.688 2.380 ( -4.853 -2.802 0.133) 5.605 2.710 ( -6.557 -3.786 11.955) 14.151 2.875 ( -2.624 -1.515 -0.964) 3.180 3.073 ( -4.011 -2.316 2.356) 5.196 3.157 ( -12.105 -6.989 -5.596) 15.057 3.253 ( -4.430 -2.558 -2.520) 5.703 3.429 ( 2.414 1.394 -4.638) 5.411 3.501 ( -6.247 -3.607 -1.054) 7.290 3.726 ( 6.097 3.520 -3.878) 8.038 3.902 ( 7.926 4.576 1.021) 9.209 4.494 ( 2.301 1.329 -2.895) 3.930 4.614 ( 2.125 1.227 1.932) 3.122 4.849 ( 2.641 1.525 -2.098) 3.701 5.009 ( -0.768 -0.443 -3.479) 3.590 5.040 ( 0.660 0.381 -1.853) 2.003 5.113 ( -0.853 -0.492 -3.497) 3.633 5.256 ( -0.766 -0.443 -0.944) 1.294 5.475 ( 3.227 1.863 7.110) 8.027 5.739 ( 3.890 2.246 3.205) 5.518 5.865 ( -8.217 -4.744 -2.296) 9.762 6.049 ( 1.823 1.052 2.620) 3.360 6.380 ( -0.494 -0.285 -2.274) 2.344 6.557 ( 1.484 0.857 -0.603) 1.817 6.620 ( 1.803 1.041 0.232) 2.095 6.686 ( -1.977 -1.141 -1.718) 2.857 6.758 ( 1.760 1.016 -0.910) 2.227 7.031 ( 6.405 3.698 -7.156) 10.291 7.778 ( -5.456 -3.150 -1.952) 6.595 7.811 ( -0.666 -0.385 -2.992) 3.089 7.907 ( 1.844 1.065 -3.767) 4.327 8.030 ( -0.766 -0.442 -3.932) 4.030 8.046 ( 0.389 0.225 -1.175) 1.258 8.082 ( 0.661 0.382 -0.237) 0.799 8.152 ( -1.771 -1.022 -2.284) 3.066 8.208 ( -0.923 -0.533 0.135) 1.074 8.233 ( 0.224 0.129 -2.784) 2.796 8.337 ( 2.649 1.529 -1.854) 3.576 11.354 ( -0.991 -0.572 0.435) 1.224 11.383 ( -0.619 -0.357 0.842) 1.104 11.451 ( -0.348 -0.201 0.115) 0.418 11.478 ( 0.737 0.426 0.803) 1.171 11.540 ( 0.335 0.193 -4.884) 4.899 11.564 ( 0.237 0.137 0.172) 0.323 11.631 ( -0.229 -0.132 0.082) 0.277 11.647 ( -1.685 -0.973 -2.904) 3.496 11.726 ( 0.470 0.271 -1.991) 2.064 13.449 ( -1.451 -0.838 6.118) 6.343 13.509 ( -0.498 -0.288 6.719) 6.744 13.614 ( -2.871 -1.658 4.928) 5.939 13.703 ( 1.805 1.042 -0.191) 2.094 13.759 ( 1.798 1.038 -0.555) 2.149 13.890 ( 0.206 0.119 -0.984) 1.012 14.019 ( -0.317 -0.183 0.047) 0.370 14.051 ( -0.238 -0.137 0.542) 0.608 14.110 ( -0.245 -0.142 3.026) 3.039 14.283 ( 7.378 4.260 0.049) 8.519 14.329 ( 2.826 1.632 5.247) 6.179 14.518 ( -1.893 -1.093 1.801) 2.832 14.747 ( -1.589 -0.918 4.694) 5.040 15.104 ( -0.031 -0.018 1.065) 1.066 15.320 ( 2.375 1.371 2.027) 3.410 18.906 ( 0.133 0.077 0.021) 0.156 18.916 ( -0.067 -0.039 -0.448) 0.455 19.407 ( -0.015 -0.008 0.059) 0.062 21.143 ( 2.599 1.501 11.219) 11.614 21.208 ( 3.876 2.238 0.778) 4.542 21.230 ( 2.581 1.490 1.698) 3.430 21.934 ( -6.124 -3.536 12.776) 14.602 22.152 ( -11.553 -6.670 -6.120) 14.677 22.193 ( -12.508 -7.222 -6.613) 15.885 22.841 ( 11.367 6.563 -15.267) 20.133 22.896 ( 11.122 6.422 -16.203) 20.675 23.684 ( -4.615 -2.665 -6.797) 8.637 ======================= Grid point 88 (20/54) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 9.281 5.358 6.925) 12.760 1.272 ( 8.393 4.846 13.928) 16.968 1.483 ( -0.890 -0.514 -2.409) 2.619 1.538 ( -1.081 -0.624 9.626) 9.707 1.691 ( 1.513 0.874 5.455) 5.728 1.790 ( -1.515 -0.875 10.051) 10.202 2.051 ( -0.531 -0.306 5.389) 5.424 2.137 ( -7.575 -4.373 0.132) 8.747 2.287 ( 1.055 0.609 1.079) 1.628 2.643 ( -2.897 -1.673 2.181) 3.993 2.767 ( -9.322 -5.382 0.937) 10.805 2.835 ( -3.455 -1.995 2.138) 4.526 2.926 ( -2.922 -1.687 -1.423) 3.662 3.249 ( 0.221 0.128 2.259) 2.273 3.467 ( 4.125 2.382 0.989) 4.865 3.499 ( 2.888 1.667 1.260) 3.565 3.837 ( 1.880 1.085 -4.747) 5.220 4.012 ( 0.471 0.272 1.270) 1.381 4.539 ( 0.998 0.576 -2.035) 2.339 4.686 ( 3.252 1.878 1.233) 3.952 4.847 ( -1.839 -1.062 -0.133) 2.127 4.966 ( -2.470 -1.426 -1.955) 3.457 5.095 ( 2.421 1.398 -2.390) 3.678 5.103 ( 0.103 0.060 -1.887) 1.891 5.201 ( -3.792 -2.189 0.796) 4.450 5.543 ( 2.035 1.175 4.418) 5.004 5.690 ( -3.176 -1.833 -0.490) 3.700 5.861 ( 3.768 2.176 2.378) 4.959 6.100 ( 1.925 1.112 2.763) 3.546 6.410 ( 1.599 0.923 -3.467) 3.928 6.504 ( -5.317 -3.070 0.972) 6.217 6.644 ( 2.365 1.365 -2.239) 3.531 6.700 ( 2.705 1.562 -3.616) 4.778 6.827 ( 2.624 1.515 -0.945) 3.174 7.103 ( -0.392 -0.226 -8.223) 8.236 7.674 ( -1.854 -1.070 -2.868) 3.579 7.816 ( 0.798 0.461 -1.219) 1.528 7.934 ( -0.418 -0.241 -4.153) 4.181 7.985 ( -1.945 -1.123 -3.352) 4.035 8.066 ( 1.003 0.579 -1.614) 1.987 8.102 ( -2.035 -1.175 -1.627) 2.858 8.120 ( 1.950 1.126 -0.367) 2.282 8.183 ( -1.018 -0.588 -0.876) 1.466 8.241 ( 0.367 0.212 -3.080) 3.109 8.386 ( 0.978 0.564 -0.991) 1.502 11.318 ( -1.393 -0.804 0.959) 1.873 11.377 ( -0.006 -0.003 0.673) 0.673 11.444 ( -0.197 -0.114 -0.926) 0.954 11.493 ( 0.271 0.157 0.599) 0.676 11.547 ( 0.141 0.081 -4.718) 4.721 11.566 ( 0.126 0.073 0.247) 0.286 11.604 ( -0.921 -0.532 -2.572) 2.784 11.643 ( 0.449 0.259 -2.443) 2.497 11.743 ( 0.561 0.324 -1.033) 1.219 13.412 ( -1.245 -0.719 6.502) 6.659 13.504 ( 0.027 0.016 6.451) 6.451 13.554 ( -1.811 -1.045 6.177) 6.521 13.754 ( 1.186 0.685 0.123) 1.376 13.799 ( 1.850 1.068 -0.004) 2.136 13.906 ( 0.935 0.540 -1.879) 2.167 13.995 ( -0.893 -0.516 -0.538) 1.163 14.067 ( 0.708 0.409 0.903) 1.218 14.140 ( 2.711 1.565 0.733) 3.215 14.370 ( 1.377 0.795 3.352) 3.710 14.434 ( -0.030 -0.017 5.108) 5.109 14.479 ( 2.183 1.260 -0.091) 2.523 14.687 ( -2.841 -1.640 5.515) 6.417 15.102 ( -0.144 -0.083 1.786) 1.794 15.370 ( 1.230 0.710 2.843) 3.178 18.910 ( 0.146 0.084 -0.129) 0.212 18.915 ( -0.055 -0.032 -0.401) 0.406 19.407 ( -0.023 -0.014 0.013) 0.030 21.232 ( 3.522 2.033 12.474) 13.121 21.314 ( 4.763 2.750 3.453) 6.493 21.327 ( 5.020 2.899 0.531) 5.821 21.738 ( -7.526 -4.345 3.881) 9.518 21.895 ( -9.298 -5.368 -1.999) 10.921 21.906 ( -10.073 -5.816 3.374) 12.111 23.105 ( 9.450 5.456 -15.488) 18.946 23.129 ( 6.907 3.988 -19.359) 20.938 23.554 ( -5.573 -3.217 -11.494) 13.172 ======================= Grid point 89 (21/54) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( -0.956 -0.552 4.705) 4.833 1.406 ( -3.043 -1.757 1.666) 3.889 1.507 ( 2.824 1.631 11.964) 12.400 1.573 ( 4.548 2.626 4.951) 7.217 1.712 ( -4.039 -2.332 10.940) 11.893 1.828 ( 8.739 5.046 3.392) 10.646 1.924 ( -6.787 -3.919 2.158) 8.129 2.029 ( 1.653 0.954 0.886) 2.104 2.254 ( -8.594 -4.962 -6.977) 12.131 2.346 ( -3.382 -1.952 1.389) 4.145 2.755 ( -1.152 -0.665 2.047) 2.441 2.868 ( 4.345 2.509 2.157) 5.461 3.030 ( 8.780 5.069 -1.646) 10.271 3.238 ( -0.248 -0.143 -0.322) 0.431 3.553 ( 1.792 1.035 1.812) 2.751 3.620 ( 4.078 2.354 7.242) 8.638 3.786 ( -5.516 -3.184 6.784) 9.305 3.961 ( -2.782 -1.606 -7.644) 8.292 4.537 ( -0.987 -0.570 0.048) 1.141 4.703 ( -2.505 -1.446 0.407) 2.921 4.868 ( 3.697 2.135 0.272) 4.278 4.903 ( -1.810 -1.045 -0.569) 2.166 5.038 ( -3.205 -1.850 -0.649) 3.757 5.124 ( -0.944 -0.545 -1.696) 2.015 5.190 ( 3.278 1.893 0.663) 3.843 5.584 ( 1.606 0.927 -0.711) 1.986 5.662 ( -0.960 -0.555 1.745) 2.067 5.924 ( 1.599 0.923 2.978) 3.504 6.102 ( -2.722 -1.571 3.879) 4.992 6.399 ( -1.262 -0.728 -1.386) 2.011 6.436 ( 0.705 0.407 -1.055) 1.332 6.687 ( -0.154 -0.089 -0.884) 0.902 6.780 ( 1.617 0.933 -4.341) 4.725 6.907 ( 2.968 1.713 -2.602) 4.303 7.063 ( 0.172 0.100 -11.050) 11.052 7.666 ( 0.428 0.247 -3.455) 3.490 7.840 ( 0.749 0.433 -0.924) 1.266 7.917 ( -0.160 -0.093 -2.195) 2.203 7.945 ( -1.127 -0.651 -2.310) 2.652 8.036 ( -2.019 -1.166 -2.067) 3.116 8.099 ( 0.440 0.254 -1.479) 1.564 8.144 ( -0.682 -0.394 -1.661) 1.839 8.176 ( 1.081 0.624 -0.646) 1.405 8.247 ( 0.082 0.048 -3.414) 3.415 8.384 ( -0.985 -0.569 -0.044) 1.138 11.301 ( 0.156 0.090 1.459) 1.470 11.377 ( -0.036 -0.021 0.400) 0.402 11.442 ( 0.064 0.037 -1.008) 1.010 11.486 ( -0.711 -0.410 -0.283) 0.868 11.548 ( -0.121 -0.070 -5.103) 5.105 11.577 ( 0.756 0.436 0.756) 1.155 11.595 ( 0.150 0.087 -2.653) 2.658 11.655 ( 0.356 0.206 -2.715) 2.746 11.741 ( -0.807 -0.466 -0.906) 1.300 13.395 ( -0.074 -0.043 6.499) 6.500 13.500 ( -0.463 -0.268 6.142) 6.166 13.534 ( 0.321 0.186 6.500) 6.511 13.747 ( -1.165 -0.673 0.213) 1.362 13.859 ( 2.352 1.358 -0.080) 2.717 13.907 ( -1.061 -0.613 -0.522) 1.332 14.003 ( 1.511 0.873 -1.470) 2.281 14.072 ( -0.354 -0.204 0.520) 0.661 14.215 ( 2.025 1.169 -0.267) 2.354 14.379 ( -1.650 -0.953 1.324) 2.320 14.388 ( 0.241 0.139 3.429) 3.440 14.514 ( -2.282 -1.318 3.812) 4.634 14.661 ( 1.886 1.089 5.606) 6.015 15.099 ( -0.086 -0.050 2.063) 2.066 15.378 ( -0.442 -0.255 3.880) 3.913 18.913 ( 0.008 0.005 -0.207) 0.207 18.913 ( -0.026 -0.015 -0.397) 0.398 19.407 ( -0.002 -0.001 -0.014) 0.015 21.272 ( -0.241 -0.139 12.046) 12.049 21.415 ( -0.202 -0.116 -0.652) 0.692 21.437 ( 2.256 1.303 9.131) 9.496 21.655 ( 2.419 1.396 0.703) 2.880 21.701 ( -4.484 -2.589 3.962) 6.520 21.749 ( -0.136 -0.078 -0.239) 0.286 23.213 ( -0.378 -0.218 -21.559) 21.563 23.280 ( 1.698 0.981 -11.992) 12.151 23.436 ( -1.148 -0.663 -15.751) 15.807 ======================= Grid point 91 (22/54) ======================= q-point: (-0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -9.510 -5.490 7.322) 13.198 1.266 ( -6.042 -3.489 11.745) 13.661 1.544 ( -2.480 -1.432 4.944) 5.714 1.565 ( 0.947 0.547 9.241) 9.305 1.703 ( 1.752 1.011 6.397) 6.709 1.821 ( -1.704 -0.984 5.163) 5.525 1.972 ( -5.572 -3.217 6.810) 9.368 2.079 ( 6.469 3.735 1.200) 7.566 2.209 ( 7.197 4.155 -1.969) 8.540 2.474 ( 10.043 5.798 0.952) 11.636 2.741 ( 0.625 0.361 3.105) 3.188 2.986 ( 5.401 3.118 1.320) 6.375 3.155 ( 0.686 0.396 -1.882) 2.042 3.309 ( 4.837 2.793 -5.287) 7.691 3.434 ( -10.285 -5.938 7.523) 14.059 3.624 ( 1.327 0.766 7.907) 8.054 3.746 ( -1.008 -0.582 -1.347) 1.781 3.904 ( -2.220 -1.282 -10.005) 10.328 4.503 ( -1.450 -0.837 0.421) 1.727 4.639 ( -2.009 -1.160 1.888) 2.991 4.864 ( -0.680 -0.393 0.476) 0.919 4.953 ( 2.086 1.205 -0.115) 2.412 4.990 ( -0.637 -0.368 -1.713) 1.864 5.152 ( 1.682 0.971 -1.445) 2.420 5.255 ( 2.138 1.234 -0.617) 2.545 5.581 ( -3.534 -2.040 0.701) 4.141 5.655 ( 2.891 1.669 -1.051) 3.500 5.918 ( -3.456 -1.995 3.792) 5.504 6.035 ( -0.381 -0.220 3.506) 3.534 6.402 ( 1.442 0.833 -0.231) 1.682 6.477 ( 1.558 0.899 -2.556) 3.126 6.649 ( -2.380 -1.374 -0.357) 2.772 6.768 ( -1.831 -1.057 -2.372) 3.177 6.836 ( -5.294 -3.056 -2.853) 6.746 7.189 ( 3.796 2.191 -12.659) 13.396 7.678 ( 1.350 0.780 -1.348) 2.061 7.839 ( -0.559 -0.323 -1.775) 1.889 7.914 ( -0.276 -0.160 -2.925) 2.943 7.958 ( 1.711 0.988 -0.522) 2.044 8.012 ( 0.258 0.149 -2.916) 2.932 8.085 ( -0.704 -0.407 -1.516) 1.720 8.148 ( 0.644 0.372 -1.352) 1.543 8.191 ( 0.081 0.047 -1.646) 1.648 8.247 ( -0.114 -0.066 -2.951) 2.954 8.351 ( -1.386 -0.800 0.090) 1.603 11.324 ( 1.440 0.831 1.270) 2.092 11.377 ( 0.108 0.062 0.291) 0.316 11.447 ( 0.159 0.092 0.202) 0.273 11.469 ( -0.412 -0.238 -0.238) 0.532 11.542 ( -0.269 -0.155 -5.119) 5.128 11.598 ( 0.872 0.504 -0.489) 1.120 11.608 ( 0.690 0.398 -2.001) 2.154 11.647 ( -1.184 -0.683 -1.020) 1.706 11.717 ( -0.521 -0.301 -1.956) 2.047 13.408 ( 1.106 0.639 6.544) 6.668 13.494 ( 0.179 0.103 6.331) 6.334 13.558 ( 1.463 0.845 6.120) 6.349 13.713 ( -1.399 -0.808 -0.113) 1.619 13.865 ( -2.280 -1.316 0.217) 2.641 13.896 ( 0.406 0.235 -0.611) 0.771 14.037 ( 0.755 0.436 -0.535) 1.022 14.063 ( 0.031 0.018 0.610) 0.611 14.201 ( -2.167 -1.251 0.726) 2.605 14.330 ( -3.028 -1.748 -0.431) 3.523 14.410 ( -3.183 -1.838 6.009) 7.044 14.446 ( 2.196 1.268 1.257) 2.830 14.723 ( 2.144 1.238 4.997) 5.577 15.099 ( 0.116 0.067 1.703) 1.709 15.354 ( -1.345 -0.777 3.404) 3.742 18.910 ( -0.147 -0.085 -0.097) 0.195 18.914 ( 0.055 0.032 -0.442) 0.446 19.407 ( 0.023 0.013 0.007) 0.027 21.227 ( -3.130 -1.807 12.435) 12.950 21.324 ( -4.830 -2.788 -0.186) 5.580 21.354 ( -6.077 -3.509 5.423) 8.868 21.755 ( 7.571 4.371 3.996) 9.612 21.835 ( 9.637 5.564 3.097) 11.551 21.901 ( 10.129 5.848 -3.071) 12.092 23.106 ( -7.964 -4.598 -19.168) 21.260 23.149 ( -8.553 -4.938 -15.312) 18.220 23.541 ( 5.968 3.445 -11.457) 13.370 ======================= Grid point 92 (23/54) ======================= q-point: (-0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -1.352 -0.780 18.336) 18.402 1.091 ( -6.739 -3.891 20.763) 22.173 1.546 ( 2.328 1.344 3.981) 4.804 1.596 ( 0.367 0.212 6.538) 6.551 1.726 ( -1.412 -0.815 6.520) 6.720 1.746 ( -5.364 -3.097 16.186) 17.331 1.825 ( -3.082 -1.779 8.793) 9.485 2.195 ( 1.478 0.853 -0.355) 1.743 2.372 ( 5.248 3.030 0.688) 6.098 2.708 ( 7.745 4.471 10.103) 13.492 2.843 ( 6.157 3.555 -1.201) 7.210 3.095 ( 0.359 0.207 3.211) 3.237 3.191 ( 5.917 3.416 -3.137) 7.518 3.300 ( 2.751 1.588 -2.971) 4.349 3.386 ( 0.133 0.077 -6.005) 6.007 3.662 ( -1.559 -0.900 1.856) 2.585 3.669 ( -1.545 -0.892 -0.589) 1.878 3.820 ( -4.908 -2.834 -6.416) 8.560 4.476 ( -0.891 -0.514 -1.238) 1.610 4.603 ( -0.979 -0.565 2.055) 2.346 4.840 ( -2.063 -1.191 -2.437) 3.408 4.996 ( 0.878 0.507 -2.506) 2.703 5.006 ( 2.373 1.370 -1.533) 3.139 5.149 ( -1.216 -0.702 -1.883) 2.349 5.274 ( -0.764 -0.441 -1.785) 1.991 5.481 ( -3.945 -2.278 4.591) 6.468 5.730 ( -1.446 -0.835 3.195) 3.605 5.871 ( 5.177 2.989 -1.624) 6.194 6.038 ( -0.313 -0.181 2.637) 2.661 6.430 ( -0.879 -0.507 -1.309) 1.656 6.522 ( 2.748 1.587 -0.681) 3.246 6.586 ( -2.585 -1.492 1.380) 3.288 6.702 ( -1.756 -1.014 -3.797) 4.304 6.757 ( -0.799 -0.461 -0.646) 1.126 7.091 ( -10.324 -5.961 -8.663) 14.737 7.776 ( 4.563 2.634 -3.243) 6.187 7.834 ( 0.584 0.337 -1.633) 1.766 7.894 ( -0.776 -0.448 -3.651) 3.759 8.008 ( 1.865 1.077 0.372) 2.185 8.033 ( 0.882 0.509 -3.912) 4.042 8.081 ( -0.043 -0.025 -1.072) 1.073 8.163 ( 0.802 0.463 -2.056) 2.255 8.199 ( 0.786 0.454 -0.972) 1.329 8.242 ( -0.263 -0.152 -2.279) 2.299 8.318 ( -1.339 -0.773 -1.060) 1.874 11.354 ( 0.780 0.450 0.654) 1.113 11.387 ( 0.573 0.331 0.496) 0.827 11.449 ( 0.336 0.194 0.774) 0.866 11.469 ( 0.088 0.051 0.516) 0.526 11.537 ( -0.121 -0.070 -5.011) 5.013 11.583 ( -1.894 -1.093 -0.163) 2.193 11.626 ( 0.646 0.373 -0.385) 0.839 11.649 ( 1.668 0.963 -1.447) 2.408 11.717 ( 0.293 0.169 -2.658) 2.680 13.446 ( 1.665 0.961 6.144) 6.438 13.507 ( 0.721 0.416 6.738) 6.789 13.610 ( 2.844 1.642 4.932) 5.925 13.684 ( -0.722 -0.417 -0.180) 0.853 13.791 ( -3.528 -2.037 -0.593) 4.117 13.891 ( -0.319 -0.184 -0.658) 0.754 14.030 ( -1.076 -0.621 0.127) 1.249 14.084 ( 1.446 0.835 2.943) 3.384 14.138 ( -3.197 -1.846 -0.977) 3.818 14.222 ( -4.609 -2.661 0.510) 5.346 14.328 ( -2.628 -1.517 5.241) 6.056 14.515 ( 2.181 1.259 1.958) 3.190 14.757 ( 0.647 0.374 4.502) 4.564 15.103 ( 0.144 0.083 1.020) 1.034 15.313 ( -1.818 -1.049 2.357) 3.156 18.906 ( -0.130 -0.075 0.027) 0.152 18.916 ( 0.083 0.048 -0.455) 0.465 19.407 ( 0.018 0.010 0.057) 0.061 21.146 ( -2.671 -1.542 11.854) 12.249 21.211 ( -4.292 -2.478 0.608) 4.993 21.232 ( -2.893 -1.670 1.333) 3.597 21.941 ( 5.382 3.108 14.208) 15.508 22.127 ( 13.566 7.832 -6.751) 17.058 22.192 ( 12.607 7.279 -7.496) 16.374 22.850 ( -11.774 -6.798 -16.217) 21.163 22.898 ( -11.313 -6.532 -15.147) 20.002 23.681 ( 4.916 2.838 -6.713) 8.791 ======================= Grid point 94 (24/54) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 6.970 9.001 9.862) 15.062 1.223 ( 4.236 8.309 15.070) 17.722 1.487 ( -2.710 -2.151 1.673) 3.843 1.561 ( -1.480 -0.461 9.328) 9.456 1.709 ( -0.586 1.172 4.120) 4.323 1.796 ( -0.654 -0.305 7.893) 7.926 2.003 ( 6.727 3.695 9.470) 12.189 2.153 ( 0.608 -4.008 1.569) 4.347 2.268 ( -2.788 -6.730 -1.340) 7.407 2.598 ( 0.825 -8.874 6.869) 11.252 2.753 ( -1.945 -4.695 -0.346) 5.093 2.948 ( -10.290 -8.007 0.705) 13.057 3.095 ( -6.497 2.332 -2.081) 7.210 3.297 ( -2.023 6.134 2.244) 6.838 3.414 ( 2.966 -3.350 -3.444) 5.647 3.504 ( -4.669 2.795 2.561) 6.014 3.790 ( 4.908 1.968 -3.958) 6.605 3.972 ( 5.096 1.830 -0.408) 5.430 4.511 ( 2.486 0.835 -1.807) 3.185 4.648 ( 2.590 1.700 2.161) 3.777 4.862 ( -0.513 -0.219 0.268) 0.619 4.975 ( -0.437 -1.993 -1.466) 2.513 5.024 ( 3.398 -1.280 -1.848) 4.075 5.121 ( -2.325 0.109 -2.545) 3.449 5.267 ( -2.061 0.168 -0.066) 2.069 5.521 ( -0.310 1.123 2.988) 3.207 5.715 ( -0.312 -3.362 -1.148) 3.566 5.857 ( 0.391 5.177 3.414) 6.214 6.061 ( 2.069 -0.295 2.877) 3.556 6.402 ( 0.509 0.825 -2.866) 3.025 6.512 ( -0.153 -3.058 -0.215) 3.069 6.650 ( -0.366 0.871 -0.299) 0.991 6.720 ( -0.464 3.917 -2.340) 4.586 6.784 ( 2.371 2.966 -2.864) 4.756 7.155 ( -2.859 3.071 -9.738) 10.603 7.691 ( -1.849 -3.087 -1.821) 4.033 7.822 ( -0.401 1.142 -1.769) 2.143 7.927 ( 1.178 0.466 -4.143) 4.332 7.990 ( -0.607 -3.023 -2.136) 3.751 8.024 ( 1.496 -1.302 -1.561) 2.524 8.095 ( 1.092 0.244 -1.051) 1.535 8.139 ( -1.386 -0.034 -1.658) 2.161 8.192 ( -0.272 -0.345 -1.133) 1.216 8.245 ( 0.008 0.680 -2.924) 3.002 8.357 ( 1.962 0.452 -0.568) 2.092 11.337 ( -0.892 -0.940 0.701) 1.474 11.368 ( -0.476 -0.970 0.979) 1.458 11.429 ( -0.614 -1.302 0.543) 1.538 11.493 ( 1.372 0.885 -0.292) 1.659 11.541 ( 0.209 0.155 -4.973) 4.980 11.597 ( -0.876 1.882 -0.957) 2.285 11.614 ( -0.368 -0.688 -2.032) 2.177 11.634 ( 0.139 -0.252 -0.790) 0.841 11.725 ( 0.989 -0.235 -1.821) 2.086 13.418 ( -0.707 -1.568 6.458) 6.683 13.499 ( 0.090 -0.471 6.481) 6.499 13.567 ( -1.201 -1.993 5.982) 6.419 13.723 ( 2.516 1.396 -0.161) 2.881 13.825 ( -0.775 3.208 0.131) 3.303 13.901 ( 0.515 0.594 -1.281) 1.503 14.025 ( -1.754 0.425 -0.669) 1.925 14.074 ( 0.554 0.719 1.079) 1.410 14.129 ( -1.263 2.565 0.727) 2.950 14.341 ( 3.011 1.561 1.683) 3.786 14.400 ( 3.784 4.021 5.244) 7.615 14.469 ( -1.238 -3.175 0.927) 3.532 14.724 ( -2.146 -1.345 4.930) 5.543 15.102 ( 0.033 -0.181 1.598) 1.608 15.352 ( 1.426 1.275 2.782) 3.376 18.909 ( 0.089 0.146 -0.074) 0.187 18.915 ( -0.015 -0.061 -0.429) 0.433 19.407 ( -0.013 -0.029 0.021) 0.038 21.207 ( 2.415 4.119 12.087) 12.996 21.283 ( 2.094 4.111 0.238) 4.620 21.307 ( 2.189 5.478 3.912) 7.078 21.799 ( -5.596 -8.269 6.577) 11.956 21.919 ( -4.798 -12.159 -2.994) 13.409 21.983 ( -5.548 -10.598 0.483) 11.972 23.045 ( 5.489 10.133 -17.678) 21.103 23.086 ( 4.921 9.441 -16.699) 19.804 23.586 ( -2.872 -5.794 -10.300) 12.162 ======================= Grid point 95 (25/54) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 1.674 4.559 3.826) 6.183 1.393 ( 4.388 4.238 9.269) 11.096 1.479 ( 3.499 2.355 1.986) 4.662 1.536 ( -0.152 -0.257 8.455) 8.460 1.729 ( -1.459 -0.342 6.321) 6.496 1.780 ( 1.745 2.908 7.015) 7.792 1.974 ( -2.351 -4.411 3.097) 5.880 2.062 ( -6.029 -2.862 -1.274) 6.795 2.262 ( 2.886 -1.248 2.436) 3.978 2.495 ( -10.889 -9.519 -5.156) 15.355 2.652 ( 5.851 -5.499 2.493) 8.407 2.784 ( -0.751 0.712 1.352) 1.703 3.061 ( -1.155 7.371 -1.821) 7.680 3.262 ( -3.113 0.440 0.510) 3.185 3.426 ( 4.456 -7.212 -2.534) 8.848 3.618 ( 3.925 10.367 8.340) 13.872 3.864 ( -0.660 1.263 0.606) 1.548 3.988 ( -1.560 -2.351 2.035) 3.479 4.563 ( 0.065 2.244 -1.060) 2.483 4.714 ( 2.065 -0.146 1.078) 2.334 4.825 ( -0.489 0.026 0.117) 0.503 4.923 ( -2.081 -2.171 -1.397) 3.316 5.059 ( 1.363 -2.465 -0.279) 2.831 5.102 ( -0.538 -1.300 -0.399) 1.463 5.207 ( -2.182 1.388 0.968) 2.761 5.520 ( 1.596 -1.877 -1.121) 2.707 5.698 ( -0.574 1.158 0.950) 1.604 5.935 ( 0.742 4.525 3.400) 5.708 6.092 ( 1.437 -1.671 3.339) 4.001 6.427 ( -3.075 -2.953 0.677) 4.317 6.446 ( 0.359 1.684 -3.195) 3.630 6.659 ( 3.959 -1.949 -1.967) 4.832 6.751 ( -2.420 5.742 -3.326) 7.064 6.901 ( 5.213 3.932 -5.691) 8.661 7.073 ( -4.247 -3.989 -8.393) 10.217 7.666 ( -0.030 0.351 -3.301) 3.320 7.846 ( 0.535 2.302 -0.897) 2.527 7.921 ( -0.735 -0.795 -2.683) 2.894 7.943 ( -0.695 -2.341 -2.840) 3.746 8.046 ( 0.669 -1.803 -1.058) 2.195 8.081 ( -0.301 -0.526 -0.742) 0.958 8.146 ( 0.484 0.444 -1.583) 1.714 8.186 ( -0.470 1.004 -1.519) 1.880 8.253 ( -0.071 0.788 -3.357) 3.449 8.380 ( 0.539 -0.769 0.127) 0.948 11.310 ( -0.915 -0.018 1.208) 1.515 11.359 ( 0.597 -1.317 1.128) 1.834 11.408 ( 0.453 -2.058 0.566) 2.182 11.520 ( -0.237 1.402 -2.863) 3.196 11.547 ( 0.157 0.192 -4.772) 4.779 11.595 ( -0.660 1.105 -1.350) 1.865 11.605 ( -0.907 1.149 -0.620) 1.590 11.643 ( 0.855 -0.215 -2.165) 2.338 11.736 ( 0.450 -0.725 -1.154) 1.435 13.394 ( -0.320 -0.702 6.398) 6.444 13.502 ( 0.220 -0.042 6.291) 6.295 13.531 ( -0.641 -0.985 6.368) 6.476 13.774 ( 0.033 1.417 0.356) 1.461 13.843 ( 0.688 2.052 -0.214) 2.175 13.910 ( -0.043 -0.780 -0.807) 1.123 14.009 ( -0.640 2.013 -1.506) 2.595 14.094 ( -0.728 1.699 0.334) 1.878 14.166 ( 3.028 0.601 -0.279) 3.100 14.376 ( 0.379 -0.679 2.652) 2.764 14.397 ( -1.465 -1.913 2.114) 3.205 14.506 ( 2.287 0.677 4.956) 5.500 14.670 ( -1.673 -0.049 4.794) 5.078 15.100 ( -0.063 -0.083 2.150) 2.152 15.377 ( 0.397 0.045 3.796) 3.817 18.912 ( 0.062 0.031 -0.257) 0.266 18.914 ( -0.027 0.009 -0.347) 0.348 19.406 ( -0.007 -0.024 -0.017) 0.031 21.298 ( 0.774 4.142 12.578) 13.265 21.368 ( 3.062 2.202 2.731) 4.656 21.412 ( 3.306 3.002 5.301) 6.931 21.641 ( -1.999 -3.579 1.571) 4.390 21.724 ( -3.634 -6.954 -0.710) 7.879 21.779 ( -5.341 -6.676 4.370) 9.602 23.228 ( 1.556 5.058 -20.038) 20.725 23.244 ( 5.193 5.876 -14.938) 16.871 23.462 ( -3.759 -4.915 -15.036) 16.259 ======================= Grid point 96 (26/54) ======================= q-point: (-0.50 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -6.052 1.227 4.095) 7.409 1.393 ( -7.804 0.660 5.474) 9.555 1.489 ( 0.427 -4.554 7.134) 8.475 1.550 ( 1.208 -1.381 9.188) 9.369 1.723 ( -0.589 2.327 8.468) 8.802 1.823 ( -2.203 -3.521 3.106) 5.186 1.944 ( 5.711 2.784 2.442) 6.807 2.081 ( 5.699 2.927 0.095) 6.407 2.213 ( -8.761 0.659 -1.119) 8.857 2.362 ( 7.015 4.916 0.341) 8.573 2.727 ( 3.939 -3.822 0.608) 5.522 2.812 ( 5.854 -2.787 0.970) 6.556 3.138 ( 0.092 -0.125 -2.340) 2.346 3.278 ( 4.000 5.265 -2.895) 7.218 3.411 ( 3.363 -9.946 -0.518) 10.512 3.668 ( -10.507 -1.318 8.888) 13.824 3.796 ( -1.541 4.766 4.693) 6.864 3.980 ( -0.079 1.767 -2.070) 2.723 4.547 ( -3.343 1.584 -0.712) 3.767 4.685 ( -2.217 -0.139 1.578) 2.725 4.864 ( 0.623 -1.594 0.118) 1.716 4.919 ( 3.246 1.637 -0.192) 3.641 5.015 ( -1.630 -0.209 -0.233) 1.660 5.099 ( 1.677 -0.393 -1.482) 2.272 5.238 ( 2.027 0.901 1.190) 2.518 5.530 ( 1.762 -3.000 -2.180) 4.105 5.696 ( -1.185 1.373 0.669) 1.933 5.957 ( -2.791 0.780 4.383) 5.254 6.057 ( -1.356 -0.616 3.276) 3.598 6.405 ( -0.376 1.670 -2.031) 2.656 6.457 ( 1.604 0.197 -0.491) 1.689 6.677 ( 0.805 -3.895 -2.093) 4.494 6.766 ( -2.241 3.750 -2.379) 4.974 6.906 ( -5.673 -3.999 -5.187) 8.665 7.088 ( 7.818 1.374 -10.731) 13.347 7.670 ( -0.034 -0.046 -2.979) 2.979 7.856 ( -1.702 0.186 -1.384) 2.202 7.920 ( 0.613 0.480 -2.253) 2.383 7.932 ( 1.778 0.084 -1.654) 2.430 8.013 ( -0.871 -0.167 -1.468) 1.715 8.097 ( 0.823 -0.541 -0.912) 1.342 8.140 ( -0.576 0.166 -1.741) 1.842 8.193 ( -0.164 0.367 -1.655) 1.703 8.256 ( -0.474 0.423 -3.396) 3.455 8.369 ( -0.690 -0.295 0.446) 0.873 11.312 ( 0.692 0.744 1.310) 1.658 11.357 ( 0.752 -1.208 1.026) 1.755 11.407 ( 1.486 -1.388 0.694) 2.148 11.514 ( -1.702 1.262 -2.622) 3.371 11.547 ( -0.276 0.006 -5.138) 5.145 11.599 ( -0.025 0.572 -1.955) 2.038 11.610 ( -0.084 1.337 -0.531) 1.441 11.648 ( -0.058 -0.973 -1.327) 1.647 11.726 ( -0.468 -0.304 -1.438) 1.542 13.394 ( 0.685 -0.032 6.413) 6.450 13.497 ( -0.370 0.065 6.246) 6.257 13.534 ( 1.300 -0.131 6.350) 6.483 13.758 ( -2.547 1.319 0.138) 2.872 13.876 ( -0.408 -1.511 -0.226) 1.581 13.893 ( 0.495 0.886 -0.205) 1.035 14.031 ( 0.262 0.745 -1.616) 1.798 14.081 ( -1.581 1.240 0.258) 2.026 14.191 ( -0.267 -3.133 -0.091) 3.145 14.363 ( -0.212 0.082 0.559) 0.604 14.396 ( 1.882 0.395 3.187) 3.722 14.486 ( -3.423 -0.370 5.383) 6.390 14.686 ( 2.114 0.380 4.724) 5.190 15.099 ( 0.014 0.063 2.132) 2.133 15.372 ( -0.703 -0.066 3.953) 4.016 18.912 ( -0.061 -0.036 -0.243) 0.253 18.914 ( -0.009 0.037 -0.364) 0.366 19.406 ( 0.022 -0.004 -0.019) 0.030 21.293 ( -4.135 1.445 12.625) 13.364 21.376 ( -3.218 -1.760 0.261) 3.677 21.425 ( -3.163 -2.219 8.938) 9.737 21.648 ( 4.345 -0.886 0.717) 4.492 21.707 ( 6.421 1.389 0.375) 6.580 21.769 ( 8.048 1.643 2.910) 8.714 23.218 ( -5.831 0.672 -19.582) 20.443 23.266 ( -6.628 -1.776 -15.069) 16.558 23.453 ( 5.954 1.424 -15.238) 16.422 ======================= Grid point 101 (27/54) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -0.000 -0.000 1.396) 1.396 1.455 ( -0.000 0.000 11.762) 11.762 1.456 ( 0.000 -0.000 3.542) 3.542 1.568 ( -0.000 -0.000 4.774) 4.774 1.743 ( -0.000 -0.000 9.387) 9.387 1.801 ( -0.000 -0.000 4.560) 4.560 1.969 ( 0.000 0.000 0.917) 0.917 2.002 ( -0.000 -0.000 1.033) 1.033 2.264 ( 0.000 0.000 1.047) 1.047 2.375 ( 0.000 -0.000 -3.482) 3.482 2.557 ( -0.000 -0.000 -0.548) 0.548 2.808 ( 0.000 -0.000 -0.133) 0.133 3.163 ( -0.000 -0.000 -6.241) 6.241 3.259 ( 0.000 -0.000 1.245) 1.245 3.299 ( -0.000 0.000 -1.797) 1.797 3.802 ( -0.000 0.000 3.186) 3.186 3.888 ( -0.000 0.000 5.558) 5.558 3.912 ( 0.000 -0.000 8.407) 8.407 4.621 ( -0.000 -0.000 -0.827) 0.827 4.682 ( -0.000 -0.000 0.920) 0.920 4.850 ( -0.000 -0.000 0.883) 0.883 4.882 ( -0.000 -0.000 -2.786) 2.786 5.024 ( -0.000 -0.000 1.553) 1.553 5.088 ( -0.000 -0.000 1.174) 1.174 5.217 ( -0.000 -0.000 1.117) 1.117 5.501 ( -0.000 -0.000 -4.213) 4.213 5.708 ( -0.000 -0.000 0.742) 0.742 6.017 ( -0.000 -0.000 5.087) 5.087 6.052 ( 0.000 -0.000 2.943) 2.943 6.380 ( -0.000 -0.000 1.180) 1.180 6.479 ( -0.000 -0.000 -3.845) 3.845 6.626 ( -0.000 -0.000 -1.718) 1.718 6.881 ( -0.000 -0.000 -7.741) 7.741 6.919 ( -0.000 0.000 -5.699) 5.699 6.986 ( 0.000 0.000 -7.007) 7.007 7.673 ( -0.000 -0.000 -3.594) 3.594 7.895 ( 0.000 0.000 -2.043) 2.043 7.897 ( -0.000 -0.000 -1.075) 1.075 7.914 ( -0.000 -0.000 -2.293) 2.293 8.024 ( -0.000 -0.000 -0.707) 0.707 8.071 ( -0.000 -0.000 0.360) 0.360 8.150 ( -0.000 -0.000 -2.526) 2.526 8.201 ( -0.000 -0.000 -1.771) 1.771 8.265 ( -0.000 -0.000 -3.613) 3.613 8.370 ( -0.000 -0.000 0.909) 0.909 11.311 ( -0.000 -0.000 1.258) 1.258 11.343 ( -0.000 -0.000 1.579) 1.579 11.382 ( -0.000 -0.000 1.104) 1.104 11.535 ( -0.000 -0.000 -5.311) 5.311 11.551 ( -0.000 -0.000 -5.008) 5.008 11.608 ( -0.000 -0.000 -0.293) 0.293 11.622 ( -0.000 -0.000 -2.045) 2.045 11.640 ( -0.000 -0.000 -0.147) 0.147 11.726 ( -0.000 -0.000 -1.504) 1.504 13.387 ( -0.000 -0.000 6.260) 6.260 13.505 ( -0.000 -0.000 6.161) 6.161 13.516 ( -0.000 -0.000 6.529) 6.529 13.798 ( 0.000 -0.000 0.410) 0.410 13.871 ( -0.000 -0.000 -0.093) 0.093 13.886 ( -0.000 -0.000 -0.881) 0.881 14.039 ( -0.000 -0.000 -1.181) 1.181 14.134 ( -0.000 -0.000 -0.561) 0.561 14.154 ( 0.000 -0.000 -0.934) 0.934 14.348 ( -0.000 -0.000 0.689) 0.689 14.389 ( -0.000 -0.000 3.350) 3.350 14.514 ( -0.000 -0.000 7.168) 7.168 14.670 ( -0.000 -0.000 3.759) 3.759 15.099 ( -0.000 -0.000 2.393) 2.393 15.377 ( -0.000 -0.000 4.261) 4.261 18.912 ( -0.000 -0.000 -0.340) 0.340 18.915 ( -0.000 -0.000 -0.304) 0.304 19.406 ( -0.000 -0.000 -0.035) 0.035 21.385 ( 0.000 0.000 13.351) 13.351 21.399 ( 0.000 0.000 -2.234) 2.234 21.400 ( -0.000 -0.000 14.074) 14.074 21.621 ( -0.000 -0.000 -1.827) 1.827 21.656 ( 0.000 0.000 -1.194) 1.194 21.669 ( -0.000 -0.000 6.111) 6.111 23.302 ( -0.000 -0.000 -12.528) 12.528 23.338 ( -0.000 -0.000 -19.810) 19.810 23.365 ( 0.000 0.000 -19.705) 19.705 ======================= Grid point 129 (28/54) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 0.000 0.000 18.568) 18.568 1.478 ( 0.000 0.000 21.759) 21.759 1.621 ( 0.000 0.000 1.855) 1.855 1.714 ( 0.000 0.000 -0.767) 0.767 1.773 ( 0.000 -0.000 8.304) 8.304 1.958 ( 0.000 0.000 7.314) 7.314 2.097 ( 0.000 0.000 19.636) 19.636 2.228 ( 0.000 0.000 3.297) 3.297 2.437 ( 0.000 0.000 -1.665) 1.665 2.850 ( 0.000 0.000 -5.650) 5.650 3.003 ( 0.000 0.000 4.976) 4.976 3.089 ( 0.000 0.000 -8.863) 8.863 3.209 ( 0.000 0.000 -0.916) 0.916 3.246 ( 0.000 0.000 -1.782) 1.782 3.309 ( 0.000 0.000 -1.644) 1.644 3.511 ( 0.000 0.000 -2.532) 2.532 3.622 ( 0.000 0.000 -4.278) 4.278 3.845 ( 0.000 0.000 6.496) 6.496 4.428 ( 0.000 0.000 0.312) 0.312 4.663 ( 0.000 0.000 4.845) 4.845 4.708 ( 0.000 0.000 -4.508) 4.508 4.940 ( 0.000 0.000 -3.348) 3.348 5.016 ( 0.000 0.000 -0.716) 0.716 5.107 ( 0.000 0.000 -2.008) 2.008 5.130 ( 0.000 0.000 -6.923) 6.923 5.603 ( 0.000 0.000 9.507) 9.507 5.822 ( 0.000 0.000 7.875) 7.875 5.856 ( 0.000 -0.000 -8.631) 8.631 6.074 ( 0.000 0.000 1.654) 1.654 6.431 ( 0.000 0.000 1.555) 1.555 6.498 ( 0.000 0.000 -1.211) 1.211 6.560 ( 0.000 0.000 0.835) 0.835 6.628 ( 0.000 0.000 -11.326) 11.326 6.745 ( 0.000 0.000 1.325) 1.325 6.841 ( 0.000 0.000 -0.466) 0.466 7.748 ( 0.000 0.000 -1.961) 1.961 7.796 ( 0.000 0.000 -3.017) 3.017 7.824 ( 0.000 0.000 -5.045) 5.045 7.954 ( 0.000 0.000 -4.192) 4.192 8.052 ( 0.000 0.000 1.515) 1.515 8.052 ( 0.000 0.000 -1.314) 1.314 8.134 ( 0.000 0.000 -2.455) 2.455 8.170 ( 0.000 0.000 -2.827) 2.827 8.246 ( 0.000 0.000 0.594) 0.594 8.251 ( 0.000 0.000 -1.544) 1.544 11.376 ( 0.000 0.000 0.714) 0.714 11.405 ( 0.000 0.000 0.295) 0.295 11.447 ( 0.000 0.000 -3.718) 3.718 11.474 ( 0.000 0.000 0.854) 0.854 11.480 ( 0.000 0.000 0.626) 0.626 11.571 ( 0.000 0.000 1.117) 1.117 11.614 ( 0.000 0.000 -2.485) 2.485 11.645 ( 0.000 0.000 0.252) 0.252 11.694 ( -0.000 0.000 -1.464) 1.464 13.568 ( 0.000 0.000 4.003) 4.003 13.645 ( 0.000 0.000 5.384) 5.384 13.657 ( 0.000 0.000 0.165) 0.165 13.697 ( 0.000 0.000 -0.867) 0.867 13.746 ( 0.000 0.000 1.881) 1.881 13.901 ( 0.000 0.000 1.179) 1.179 14.016 ( 0.000 0.000 -0.518) 0.518 14.072 ( 0.000 0.000 -0.055) 0.055 14.099 ( 0.000 0.000 -0.947) 0.947 14.262 ( 0.000 0.000 5.788) 5.788 14.397 ( 0.000 0.000 5.480) 5.480 14.602 ( 0.000 0.000 3.399) 3.399 14.829 ( 0.000 0.000 2.060) 2.060 15.141 ( 0.000 0.000 2.914) 2.914 15.320 ( 0.000 0.000 0.982) 0.982 18.905 ( 0.000 0.000 -0.177) 0.177 18.909 ( 0.000 0.000 -0.222) 0.222 19.409 ( 0.000 0.000 0.084) 0.084 21.162 ( 0.000 0.000 1.496) 1.496 21.220 ( 0.000 0.000 1.573) 1.573 21.358 ( 0.000 0.000 11.686) 11.686 22.157 ( 0.000 0.000 -11.674) 11.674 22.202 ( 0.000 0.000 -11.712) 11.712 22.328 ( 0.000 0.000 -14.164) 14.164 22.365 ( 0.000 0.000 18.725) 18.725 22.396 ( 0.000 0.000 -13.940) 13.940 23.632 ( 0.000 0.000 -7.342) 7.342 ======================= Grid point 130 (29/54) ======================= q-point: ( 0.17 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -3.397 -1.961 17.109) 17.553 1.470 ( 0.838 0.484 17.072) 17.100 1.548 ( -4.131 -2.385 1.851) 5.116 1.736 ( -0.191 -0.110 3.686) 3.693 1.760 ( -0.294 -0.170 5.158) 5.170 1.979 ( 0.685 0.396 8.320) 8.357 2.171 ( 3.711 2.142 11.448) 12.224 2.228 ( 0.059 0.034 3.507) 3.507 2.353 ( -5.340 -3.083 -1.658) 6.385 2.783 ( -5.371 -3.101 -5.629) 8.376 2.930 ( -7.618 -4.398 -2.481) 9.139 2.995 ( -4.554 -2.629 1.408) 5.443 3.165 ( -7.511 -4.336 2.555) 9.041 3.207 ( 3.268 1.887 -2.426) 4.486 3.395 ( 2.540 1.466 1.659) 3.369 3.448 ( -0.311 -0.180 -1.720) 1.757 3.646 ( 2.034 1.175 -4.191) 4.805 3.961 ( 7.441 4.296 4.105) 9.523 4.455 ( 1.461 0.844 -0.969) 1.946 4.657 ( 1.014 0.586 1.534) 1.930 4.787 ( 3.735 2.157 -2.956) 5.229 4.954 ( 0.711 0.411 -1.873) 2.045 5.024 ( 1.184 0.684 -0.168) 1.378 5.060 ( -1.055 -0.609 -1.530) 1.956 5.215 ( 3.189 1.841 -3.039) 4.775 5.624 ( 1.115 0.644 7.713) 7.820 5.751 ( -6.180 -3.568 -6.783) 9.845 5.849 ( 1.887 1.089 5.585) 5.995 6.088 ( 1.154 0.666 0.966) 1.646 6.356 ( -2.770 -1.599 -0.057) 3.199 6.547 ( -0.017 -0.010 -0.915) 0.916 6.566 ( 1.627 0.939 -4.974) 5.317 6.651 ( 0.527 0.304 -1.880) 1.976 6.748 ( 1.078 0.623 0.441) 1.321 6.919 ( 3.900 2.252 -4.621) 6.453 7.716 ( -5.138 -2.967 -3.832) 7.063 7.765 ( 1.291 0.745 -1.382) 2.033 7.839 ( 0.714 0.412 -3.704) 3.795 7.950 ( -0.383 -0.221 -3.448) 3.476 8.025 ( -0.603 -0.348 -0.983) 1.205 8.077 ( 0.565 0.326 -0.540) 0.847 8.111 ( -0.915 -0.528 -0.981) 1.441 8.175 ( 0.396 0.229 -2.641) 2.680 8.205 ( -1.490 -0.860 -0.484) 1.787 8.311 ( 2.655 1.533 -1.092) 3.255 11.367 ( -0.832 -0.481 0.791) 1.245 11.397 ( -0.402 -0.232 0.479) 0.667 11.435 ( -0.797 -0.460 -2.488) 2.653 11.474 ( -0.079 -0.045 -0.747) 0.753 11.490 ( 0.639 0.369 0.312) 0.801 11.570 ( -0.316 -0.183 0.087) 0.376 11.599 ( -0.672 -0.388 -1.202) 1.431 11.633 ( -1.197 -0.691 0.026) 1.382 11.699 ( 0.921 0.531 -1.086) 1.520 13.553 ( -1.047 -0.604 4.224) 4.393 13.624 ( -0.725 -0.418 4.430) 4.509 13.686 ( 0.738 0.426 2.171) 2.332 13.709 ( -0.039 -0.022 0.999) 1.000 13.749 ( 1.981 1.144 -0.037) 2.288 13.894 ( -0.508 -0.293 0.948) 1.115 14.007 ( -1.007 -0.582 -1.124) 1.618 14.062 ( 0.525 0.303 0.595) 0.850 14.168 ( 0.611 0.353 1.954) 2.078 14.289 ( 5.258 3.036 1.411) 6.233 14.434 ( 2.066 1.193 4.035) 4.687 14.575 ( -1.772 -1.023 4.263) 4.728 14.822 ( -0.844 -0.488 2.620) 2.796 15.149 ( 0.547 0.316 3.271) 3.332 15.348 ( 2.063 1.191 0.680) 2.477 18.905 ( 0.018 0.010 -0.269) 0.270 18.909 ( -0.007 -0.004 -0.166) 0.166 19.409 ( -0.048 -0.028 0.061) 0.083 21.199 ( 2.719 1.570 0.607) 3.197 21.245 ( 2.236 1.291 0.757) 2.691 21.409 ( 3.756 2.168 12.104) 12.857 21.954 ( -10.807 -6.239 -6.455) 14.049 22.033 ( -8.678 -5.010 -6.803) 12.112 22.251 ( -5.236 -3.023 5.118) 7.921 22.516 ( 8.228 4.751 -17.595) 19.996 22.614 ( 10.495 6.059 -5.859) 13.461 23.551 ( -5.990 -3.458 -7.111) 9.920 ======================= Grid point 131 (30/54) ======================= q-point: ( 0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 1.643 0.949 8.462) 8.672 1.434 ( -2.315 -1.337 -1.759) 3.200 1.535 ( 2.862 1.652 12.003) 12.449 1.716 ( -0.726 -0.419 7.911) 7.955 1.779 ( 2.152 1.242 3.089) 3.964 1.984 ( -0.249 -0.144 8.187) 8.192 2.092 ( -7.889 -4.555 -3.232) 9.666 2.151 ( -4.805 -2.774 4.410) 7.087 2.357 ( 0.415 0.240 5.178) 5.200 2.534 ( -12.005 -6.931 -7.122) 15.584 2.826 ( 0.230 0.133 -4.204) 4.213 2.894 ( -3.257 -1.881 7.072) 8.010 2.967 ( -4.998 -2.886 5.601) 8.043 3.265 ( -1.111 -0.641 -0.676) 1.450 3.405 ( 5.222 3.015 -4.916) 7.780 3.650 ( 9.054 5.228 8.016) 13.175 3.673 ( -0.227 -0.131 -7.037) 7.042 4.090 ( 1.971 1.138 4.380) 4.936 4.502 ( 2.230 1.287 -1.582) 3.022 4.706 ( 1.872 1.081 0.811) 2.309 4.824 ( 0.354 0.204 -1.595) 1.646 4.944 ( -1.412 -0.815 0.625) 1.746 5.041 ( -0.133 -0.077 -1.623) 1.630 5.112 ( 4.110 2.373 1.236) 4.904 5.243 ( -1.555 -0.898 2.847) 3.366 5.567 ( -3.826 -2.209 -3.348) 5.543 5.688 ( 0.415 0.240 1.186) 1.280 5.916 ( 2.869 1.657 3.209) 4.612 6.134 ( 2.472 1.427 0.593) 2.916 6.345 ( 1.458 0.842 -2.352) 2.892 6.500 ( -3.276 -1.891 -1.470) 4.058 6.603 ( -0.883 -0.510 -1.761) 2.034 6.635 ( 1.835 1.059 -2.887) 3.581 6.796 ( 1.657 0.957 -1.727) 2.577 6.963 ( -0.756 -0.437 -5.911) 5.975 7.611 ( -2.381 -1.375 -3.237) 4.247 7.799 ( 1.167 0.674 -0.682) 1.511 7.859 ( 0.819 0.473 -3.512) 3.637 7.924 ( -1.456 -0.841 -2.488) 3.003 8.033 ( 0.456 0.263 -1.757) 1.835 8.052 ( -1.241 -0.716 -2.635) 3.000 8.133 ( 1.618 0.934 1.386) 2.326 8.165 ( -1.594 -0.921 -1.048) 2.118 8.186 ( 0.194 0.112 -2.279) 2.290 8.366 ( 1.446 0.835 -1.278) 2.103 11.342 ( -0.831 -0.480 1.368) 1.671 11.390 ( -0.154 -0.089 0.513) 0.543 11.414 ( -0.802 -0.463 -1.905) 2.119 11.465 ( -0.561 -0.324 -2.981) 3.051 11.498 ( -0.174 -0.101 -0.235) 0.309 11.566 ( 0.284 0.164 -0.282) 0.433 11.588 ( -0.207 -0.120 0.488) 0.543 11.613 ( -0.190 -0.109 -0.397) 0.453 11.724 ( 0.662 0.382 -1.108) 1.346 13.523 ( -1.115 -0.644 4.572) 4.750 13.615 ( -0.155 -0.089 4.531) 4.535 13.657 ( -1.226 -0.708 4.184) 4.417 13.751 ( 1.462 0.844 -0.369) 1.728 13.805 ( 2.165 1.250 0.623) 2.576 13.890 ( 0.564 0.326 0.229) 0.691 13.980 ( -0.882 -0.509 -0.878) 1.345 14.085 ( 0.721 0.416 0.854) 1.192 14.164 ( 0.672 0.388 1.619) 1.796 14.423 ( 1.899 1.096 1.720) 2.787 14.452 ( -0.117 -0.067 -1.225) 1.233 14.568 ( 2.323 1.341 6.959) 7.458 14.782 ( -2.175 -1.256 3.713) 4.483 15.161 ( 0.344 0.199 3.944) 3.964 15.403 ( 1.897 1.095 0.561) 2.261 18.905 ( -0.002 -0.001 -0.372) 0.372 18.909 ( 0.006 0.003 -0.161) 0.161 19.407 ( -0.057 -0.033 0.018) 0.068 21.278 ( 3.260 1.882 -1.364) 4.004 21.353 ( 6.300 3.637 -0.434) 7.288 21.511 ( 3.725 2.151 12.273) 13.005 21.716 ( -7.438 -4.295 -2.744) 9.017 21.836 ( -6.740 -3.891 -1.928) 8.018 22.067 ( -8.876 -5.125 6.079) 11.917 22.688 ( 5.029 2.903 -22.491) 23.229 22.874 ( 10.114 5.839 -7.062) 13.648 23.366 ( -8.219 -4.745 -7.696) 12.219 ======================= Grid point 132 (31/54) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -1.045 -0.604 0.981) 1.555 1.453 ( 1.273 0.735 3.347) 3.656 1.655 ( 5.171 2.986 2.744) 6.572 1.716 ( 1.298 0.749 8.188) 8.324 1.845 ( -0.761 -0.439 1.478) 1.720 1.926 ( -1.162 -0.671 4.299) 4.504 1.972 ( -1.577 -0.910 3.279) 3.751 2.047 ( -0.701 -0.404 2.812) 2.926 2.180 ( -6.745 -3.894 0.234) 7.792 2.408 ( -1.366 -0.789 4.306) 4.586 2.817 ( -1.181 -0.682 2.861) 3.169 2.902 ( 4.095 2.364 1.875) 5.087 2.996 ( 5.061 2.922 -0.676) 5.883 3.226 ( -1.321 -0.763 -1.024) 1.837 3.532 ( 2.787 1.609 -3.074) 4.450 3.640 ( -0.951 -0.549 -10.203) 10.262 3.807 ( 2.351 1.357 5.268) 5.926 4.042 ( -5.991 -3.459 8.884) 11.259 4.538 ( 0.302 0.174 -0.517) 0.624 4.715 ( -0.655 -0.378 0.938) 1.204 4.884 ( 2.596 1.499 2.429) 3.859 4.906 ( 0.117 0.068 1.077) 1.086 5.019 ( -1.733 -1.001 -0.824) 2.164 5.139 ( -2.538 -1.465 2.314) 3.734 5.220 ( 1.933 1.116 2.414) 3.287 5.530 ( 0.255 0.147 -4.301) 4.311 5.676 ( -1.635 -0.944 -0.691) 2.011 5.984 ( 2.598 1.500 2.902) 4.174 6.159 ( -2.005 -1.158 1.535) 2.778 6.373 ( 0.535 0.309 -0.828) 1.033 6.420 ( -0.979 -0.565 -0.598) 1.279 6.643 ( -0.588 -0.339 -5.030) 5.075 6.688 ( 5.138 2.966 -3.184) 6.733 6.834 ( 2.409 1.391 -4.964) 5.690 6.892 ( -4.435 -2.560 -4.880) 7.074 7.599 ( 0.966 0.558 -3.220) 3.408 7.810 ( -0.325 -0.188 -2.216) 2.247 7.888 ( 1.154 0.666 -0.436) 1.402 7.901 ( 0.144 0.083 -2.309) 2.315 7.986 ( -2.326 -1.343 -2.787) 3.870 8.071 ( 0.564 0.326 -1.254) 1.414 8.121 ( -1.071 -0.618 -0.999) 1.589 8.168 ( 0.405 0.234 0.548) 0.720 8.189 ( 0.389 0.225 -2.399) 2.440 8.376 ( -0.570 -0.329 -0.890) 1.107 11.335 ( 0.309 0.178 1.896) 1.929 11.386 ( -0.207 -0.120 0.256) 0.350 11.405 ( 0.283 0.163 -1.915) 1.942 11.454 ( -0.210 -0.121 -3.478) 3.487 11.486 ( -0.650 -0.375 -0.574) 0.945 11.571 ( -0.105 -0.060 -0.099) 0.156 11.594 ( 0.677 0.391 0.736) 1.074 11.620 ( 0.604 0.348 -0.695) 0.984 11.722 ( -0.814 -0.470 -1.109) 1.454 13.507 ( -0.032 -0.018 4.713) 4.713 13.607 ( -0.433 -0.250 4.383) 4.411 13.646 ( 0.254 0.147 4.635) 4.645 13.750 ( -1.124 -0.649 0.147) 1.306 13.865 ( 2.264 1.307 0.501) 2.662 13.899 ( -0.534 -0.308 -0.274) 0.675 13.983 ( 1.248 0.720 -0.508) 1.527 14.087 ( -0.372 -0.215 0.862) 0.963 14.207 ( 2.017 1.165 -0.400) 2.363 14.371 ( -2.633 -1.520 -1.131) 3.244 14.479 ( 0.261 0.150 4.895) 4.904 14.598 ( -1.731 -0.999 3.965) 4.440 14.761 ( 1.427 0.824 4.309) 4.613 15.164 ( -0.096 -0.056 4.245) 4.247 15.426 ( -0.153 -0.089 0.993) 1.008 18.905 ( 0.004 0.002 -0.387) 0.387 18.909 ( -0.023 -0.014 -0.201) 0.202 19.406 ( -0.005 -0.003 -0.004) 0.007 21.340 ( 0.893 0.516 -2.908) 3.086 21.470 ( -0.552 -0.319 4.430) 4.476 21.580 ( 1.393 0.804 0.133) 1.614 21.633 ( 1.948 1.125 2.935) 3.698 21.726 ( -1.020 -0.589 0.661) 1.350 21.878 ( -3.223 -1.861 8.992) 9.732 22.751 ( -0.109 -0.063 -23.750) 23.751 23.102 ( 4.271 2.466 -5.731) 7.561 23.169 ( -3.623 -2.092 -10.135) 10.964 ======================= Grid point 134 (32/54) ======================= q-point: (-0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( -1.024 -0.591 9.240) 9.315 1.474 ( 1.099 0.634 7.997) 8.097 1.645 ( -4.189 -2.418 3.822) 6.164 1.719 ( -0.218 -0.126 4.618) 4.625 1.796 ( -1.746 -1.008 6.410) 6.719 1.908 ( 1.915 1.105 3.164) 3.860 2.096 ( 4.311 2.489 2.261) 5.467 2.150 ( 4.492 2.593 6.662) 8.443 2.163 ( 6.841 3.950 -0.955) 7.957 2.463 ( 7.523 4.343 -0.898) 8.733 2.827 ( 2.175 1.256 3.978) 4.704 3.028 ( 5.935 3.427 3.414) 7.657 3.089 ( 0.919 0.531 -4.132) 4.266 3.234 ( 1.600 0.924 -2.258) 2.917 3.467 ( -5.723 -3.304 -5.395) 8.531 3.680 ( 1.345 0.776 -8.116) 8.263 3.789 ( -4.023 -2.323 6.426) 7.929 3.819 ( -7.978 -4.606 7.197) 11.690 4.524 ( -1.307 -0.755 1.234) 1.949 4.694 ( -1.070 -0.618 3.137) 3.372 4.840 ( -2.722 -1.571 -1.870) 3.657 4.968 ( 0.586 0.338 1.903) 2.019 4.982 ( -0.761 -0.440 0.292) 0.927 5.136 ( 1.198 0.691 0.351) 1.427 5.248 ( 0.056 0.033 -0.758) 0.761 5.563 ( 2.682 1.548 -3.128) 4.401 5.632 ( -0.818 -0.472 -0.087) 0.948 5.995 ( -3.560 -2.055 3.773) 5.580 6.088 ( -0.892 -0.515 1.395) 1.734 6.413 ( 1.615 0.932 0.785) 2.023 6.427 ( 1.701 0.982 -1.669) 2.578 6.603 ( -1.946 -1.124 -4.012) 4.598 6.739 ( -2.715 -1.567 -0.719) 3.216 6.767 ( -2.737 -1.580 -3.987) 5.087 6.956 ( 4.304 2.485 -9.483) 10.706 7.642 ( 2.437 1.407 -2.381) 3.687 7.797 ( -0.401 -0.231 -2.808) 2.846 7.862 ( -2.242 -1.294 -2.038) 3.295 7.949 ( 1.588 0.917 -1.188) 2.185 7.959 ( 0.872 0.504 -1.512) 1.817 8.057 ( -0.464 -0.268 -1.482) 1.576 8.124 ( 0.254 0.147 -0.638) 0.702 8.162 ( -0.222 -0.128 -1.075) 1.105 8.202 ( 0.311 0.180 -1.483) 1.526 8.347 ( -1.533 -0.885 -0.691) 1.900 11.352 ( 0.895 0.516 1.485) 1.809 11.385 ( 0.195 0.113 0.481) 0.532 11.424 ( 1.017 0.587 -2.316) 2.597 11.458 ( 0.472 0.273 -1.738) 1.822 11.472 ( -0.261 -0.151 -0.885) 0.935 11.568 ( 0.042 0.024 -0.457) 0.459 11.611 ( 0.386 0.223 0.256) 0.514 11.633 ( 0.381 0.220 -0.312) 0.539 11.692 ( -1.194 -0.689 -0.921) 1.658 13.520 ( 0.977 0.564 4.645) 4.780 13.605 ( 0.368 0.213 4.498) 4.518 13.662 ( 0.916 0.529 4.236) 4.366 13.716 ( -1.443 -0.833 0.448) 1.726 13.864 ( -2.453 -1.416 -0.249) 2.844 13.895 ( 0.167 0.096 0.387) 0.433 14.013 ( 0.751 0.434 -1.521) 1.751 14.094 ( 1.294 0.747 1.761) 2.309 14.210 ( -2.090 -1.206 0.400) 2.446 14.319 ( -2.466 -1.424 -0.340) 2.867 14.468 ( -0.822 -0.475 0.770) 1.223 14.543 ( -0.810 -0.468 7.026) 7.088 14.809 ( 1.576 0.910 3.432) 3.885 15.158 ( -0.389 -0.225 3.936) 3.961 15.399 ( -1.889 -1.091 1.004) 2.401 18.905 ( 0.016 0.009 -0.422) 0.423 18.908 ( -0.020 -0.011 -0.105) 0.108 19.407 ( 0.056 0.033 0.016) 0.067 21.305 ( -3.064 -1.769 -0.907) 3.652 21.353 ( -6.226 -3.595 0.041) 7.189 21.527 ( -5.141 -2.968 11.243) 12.714 21.736 ( 7.794 4.500 -1.616) 9.143 21.819 ( 6.694 3.865 -2.513) 8.128 21.997 ( 9.211 5.318 4.992) 11.749 22.684 ( -5.100 -2.944 -21.798) 22.579 22.911 ( -10.128 -5.847 -6.937) 13.597 23.355 ( 8.803 5.082 -7.635) 12.713 ======================= Grid point 135 (33/54) ======================= q-point: (-0.17 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 4.022 2.322 17.694) 18.293 1.488 ( -1.344 -0.776 17.686) 17.754 1.572 ( 0.988 0.570 1.796) 2.127 1.738 ( 0.105 0.061 2.086) 2.089 1.763 ( -0.132 -0.076 5.840) 5.842 1.966 ( 0.929 0.537 7.473) 7.549 2.115 ( -0.514 -0.297 11.890) 11.905 2.235 ( 0.628 0.362 5.021) 5.073 2.349 ( 6.485 3.744 -2.654) 7.944 2.725 ( 10.144 5.857 -6.131) 13.221 2.938 ( 6.029 3.481 5.435) 8.832 3.079 ( -1.436 -0.829 -4.390) 4.693 3.166 ( 0.832 0.481 -0.164) 0.975 3.217 ( 3.055 1.764 -3.265) 4.806 3.355 ( -3.793 -2.190 2.033) 4.828 3.557 ( -6.080 -3.510 -1.748) 7.235 3.677 ( -2.395 -1.383 -7.088) 7.609 3.825 ( 2.125 1.227 7.001) 7.419 4.473 ( -2.636 -1.522 0.654) 3.113 4.667 ( -0.851 -0.491 3.708) 3.836 4.765 ( -3.175 -1.833 -4.120) 5.515 4.953 ( -1.224 -0.707 -1.543) 2.092 4.992 ( 1.692 0.977 -0.192) 1.964 5.115 ( -2.259 -1.304 -1.362) 2.943 5.209 ( -3.163 -1.826 -4.455) 5.761 5.603 ( 0.386 0.223 7.080) 7.094 5.732 ( 7.316 4.224 -5.137) 9.887 5.879 ( -4.002 -2.311 4.679) 6.577 6.082 ( -0.383 -0.221 1.357) 1.427 6.406 ( -0.230 -0.133 -0.516) 0.581 6.524 ( 2.565 1.481 0.421) 2.991 6.571 ( 0.796 0.460 -6.001) 6.072 6.615 ( -4.464 -2.577 -1.269) 5.309 6.756 ( -0.215 -0.124 0.441) 0.506 6.941 ( -5.032 -2.905 -6.460) 8.689 7.719 ( 3.192 1.843 -2.560) 4.488 7.789 ( -0.910 -0.525 -2.716) 2.912 7.821 ( 0.041 0.023 -3.739) 3.739 7.953 ( -0.072 -0.041 -3.324) 3.325 8.013 ( 2.035 1.175 -0.170) 2.356 8.066 ( 0.376 0.217 -0.432) 0.613 8.121 ( 0.222 0.128 -1.591) 1.612 8.167 ( 0.290 0.167 -2.099) 2.126 8.212 ( 0.795 0.459 -0.812) 1.225 8.303 ( -2.030 -1.172 -0.787) 2.472 11.370 ( 0.455 0.263 0.840) 0.990 11.396 ( 0.563 0.325 0.344) 0.736 11.442 ( 0.321 0.185 -3.079) 3.101 11.468 ( 0.454 0.262 0.530) 0.745 11.480 ( 0.348 0.201 -0.195) 0.446 11.576 ( 0.159 0.092 -0.659) 0.684 11.602 ( -0.175 -0.101 -0.397) 0.446 11.647 ( 0.342 0.198 0.099) 0.408 11.681 ( 0.425 0.245 -1.243) 1.337 13.550 ( 1.209 0.698 4.239) 4.462 13.624 ( 1.085 0.626 4.602) 4.769 13.671 ( -0.844 -0.487 1.076) 1.452 13.703 ( 1.083 0.625 2.538) 2.830 13.777 ( -3.813 -2.202 -0.560) 4.439 13.897 ( 0.200 0.115 0.879) 0.909 14.019 ( -0.177 -0.102 -1.221) 1.238 14.122 ( -0.486 -0.281 0.044) 0.563 14.130 ( -3.453 -1.994 0.449) 4.012 14.254 ( -0.967 -0.558 3.267) 3.453 14.432 ( -1.954 -1.128 4.073) 4.656 14.573 ( 1.997 1.153 4.147) 4.745 14.829 ( 0.173 0.100 2.526) 2.534 15.147 ( -0.406 -0.234 3.270) 3.303 15.347 ( -1.917 -1.107 0.861) 2.375 18.905 ( -0.034 -0.020 -0.279) 0.281 18.908 ( 0.043 0.025 -0.155) 0.163 19.409 ( 0.054 0.031 0.061) 0.087 21.208 ( -3.690 -2.130 0.592) 4.301 21.247 ( -2.241 -1.294 0.774) 2.701 21.408 ( -3.786 -2.186 12.143) 12.906 21.972 ( 10.016 5.783 -6.507) 13.270 22.025 ( 9.353 5.400 -7.263) 13.015 22.211 ( 7.020 4.053 4.825) 9.433 22.514 ( -8.030 -4.636 -16.897) 19.274 22.638 ( -11.532 -6.658 -5.750) 14.505 23.549 ( 6.192 3.575 -7.069) 10.054 ======================= Grid point 137 (34/54) ======================= q-point: ( 0.17 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 1.696 0.773 11.996) 12.140 1.474 ( -1.753 -1.002 3.963) 4.448 1.551 ( -2.986 3.416 10.506) 11.444 1.720 ( 0.320 -0.720 5.110) 5.170 1.768 ( -0.470 0.927 3.832) 3.971 1.948 ( 0.751 -3.542 5.976) 6.988 2.135 ( -1.609 -4.932 2.362) 5.700 2.192 ( -3.301 -4.346 0.797) 5.516 2.285 ( 5.249 -1.996 5.863) 8.119 2.582 ( -0.954 -12.291 -5.902) 13.668 2.810 ( -6.047 -4.658 2.119) 7.921 2.981 ( -7.722 -4.057 2.675) 9.124 3.065 ( -4.676 -0.706 0.769) 4.791 3.274 ( 2.385 2.085 -3.184) 4.491 3.365 ( -2.915 -1.205 -3.504) 4.715 3.589 ( 1.311 7.088 2.466) 7.619 3.726 ( 2.506 8.328 0.794) 8.733 3.988 ( 9.874 -0.552 1.805) 10.053 4.495 ( 0.148 2.215 0.097) 2.222 4.694 ( 1.501 2.133 2.082) 3.337 4.829 ( 0.775 1.669 -2.843) 3.386 4.960 ( -0.338 0.130 0.475) 0.597 5.017 ( 2.398 -0.338 0.698) 2.520 5.089 ( -1.209 1.297 -0.475) 1.836 5.267 ( 0.571 1.951 -0.432) 2.078 5.566 ( -2.259 -5.908 0.163) 6.327 5.671 ( 1.307 -1.153 -1.712) 2.443 5.937 ( 0.271 5.843 4.309) 7.265 6.100 ( 1.618 0.217 0.892) 1.860 6.355 ( -2.077 0.643 -1.503) 2.643 6.501 ( 0.178 -2.906 -1.074) 3.103 6.608 ( 1.128 -0.184 -3.541) 3.721 6.670 ( -1.598 4.887 -2.638) 5.779 6.755 ( 1.541 -0.094 0.015) 1.544 6.977 ( -0.555 0.104 -7.919) 7.940 7.644 ( -2.903 -2.729 -2.832) 4.888 7.792 ( 0.516 1.172 -1.524) 1.991 7.852 ( 0.959 1.218 -3.452) 3.784 7.938 ( -1.457 -1.110 -2.210) 2.870 8.002 ( 1.773 -1.375 -0.974) 2.446 8.062 ( -0.277 -0.836 -2.345) 2.505 8.120 ( 0.300 0.640 0.371) 0.798 8.169 ( 0.191 -0.574 -1.368) 1.496 8.197 ( -0.657 0.254 -1.546) 1.699 8.345 ( 1.619 1.340 -0.929) 2.298 11.356 ( -0.824 -0.479 1.084) 1.444 11.385 ( -0.136 -0.730 0.625) 0.970 11.425 ( -0.875 -0.639 -1.650) 1.974 11.465 ( 0.005 -0.476 -1.548) 1.620 11.480 ( 0.522 -1.175 -1.195) 1.755 11.571 ( 0.061 0.262 -0.548) 0.610 11.603 ( -0.410 0.553 -0.036) 0.689 11.627 ( -1.148 0.401 0.031) 1.216 11.700 ( 1.534 -0.243 -1.012) 1.854 13.528 ( -0.638 -1.338 4.535) 4.771 13.612 ( 0.069 -0.618 4.631) 4.673 13.667 ( -0.862 -1.353 4.041) 4.347 13.723 ( 2.351 1.538 0.096) 2.811 13.823 ( -0.258 3.797 -0.198) 3.811 13.893 ( -0.138 0.337 0.375) 0.523 14.002 ( -1.596 -0.129 -1.533) 2.217 14.096 ( -0.670 1.055 0.951) 1.570 14.159 ( -0.560 0.369 2.135) 2.238 14.358 ( 5.396 2.265 0.436) 5.868 14.459 ( 0.153 0.681 0.194) 0.724 14.550 ( 0.671 -0.040 7.080) 7.111 14.807 ( -1.687 -1.138 3.211) 3.802 15.158 ( 0.424 0.446 3.798) 3.848 15.387 ( 1.385 2.055 0.732) 2.584 18.905 ( -0.012 0.010 -0.371) 0.371 18.908 ( 0.032 -0.020 -0.133) 0.138 19.407 ( -0.033 -0.071 0.028) 0.083 21.265 ( 0.946 3.734 -0.268) 3.862 21.316 ( 3.295 5.725 -0.440) 6.620 21.493 ( 2.589 5.214 12.430) 13.726 21.789 ( -6.181 -8.226 -2.948) 10.703 21.853 ( -4.045 -9.226 -3.183) 10.565 22.099 ( -2.818 -9.991 4.134) 11.174 22.657 ( 4.585 7.479 -20.149) 21.976 22.819 ( 4.231 10.396 -7.292) 13.384 23.415 ( -4.528 -8.493 -7.470) 12.184 ======================= Grid point 138 (35/54) ======================= q-point: ( 0.33 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -1.122 1.391 2.789) 3.312 1.463 ( 0.825 3.552 -0.032) 3.646 1.582 ( 3.508 2.598 7.201) 8.421 1.711 ( -0.584 -1.015 7.944) 8.030 1.805 ( 3.331 1.383 2.469) 4.371 1.914 ( -1.098 -4.119 3.051) 5.243 2.004 ( -2.104 -2.906 0.001) 3.588 2.074 ( -6.068 -3.228 3.937) 7.921 2.343 ( -1.344 -0.339 3.995) 4.229 2.410 ( -5.885 -5.508 -1.836) 8.267 2.702 ( 4.453 -7.341 2.123) 8.845 2.845 ( -1.817 -1.453 4.686) 5.231 3.026 ( -0.973 3.478 -1.137) 3.786 3.254 ( -2.608 -0.537 -1.304) 2.965 3.365 ( 4.916 -5.996 -3.283) 8.420 3.704 ( 0.949 6.613 -3.593) 7.585 3.868 ( 1.126 8.132 3.663) 8.989 4.080 ( 0.392 -0.666 5.493) 5.547 4.543 ( 1.074 2.649 -0.892) 2.994 4.735 ( -0.073 0.940 0.888) 1.295 4.831 ( 1.000 0.249 1.233) 1.606 4.916 ( -1.946 -1.706 1.135) 2.826 5.052 ( 1.346 1.556 0.100) 2.060 5.131 ( 0.741 -1.253 2.008) 2.480 5.245 ( -2.614 1.436 3.030) 4.252 5.484 ( 0.807 -4.647 -2.572) 5.372 5.683 ( 0.167 -0.487 -2.324) 2.381 6.004 ( 0.009 5.473 3.280) 6.381 6.139 ( 1.915 -1.021 1.275) 2.517 6.377 ( 1.432 1.572 -2.962) 3.646 6.437 ( -2.730 -2.839 -0.057) 3.939 6.598 ( 1.215 -1.270 -3.941) 4.315 6.692 ( -0.772 4.169 -2.742) 5.050 6.808 ( 2.591 0.754 -3.146) 4.144 6.923 ( -2.555 -3.684 -6.420) 7.830 7.596 ( -0.534 -0.158 -3.510) 3.554 7.823 ( 0.437 1.634 -1.655) 2.366 7.867 ( 0.410 0.025 -2.505) 2.538 7.898 ( -0.645 -1.384 -1.536) 2.166 8.023 ( -1.124 -0.547 -1.373) 1.856 8.050 ( 1.268 0.667 -2.061) 2.510 8.120 ( -0.272 -1.844 -0.925) 2.081 8.173 ( 0.234 1.274 0.388) 1.352 8.196 ( -0.330 0.603 -2.302) 2.402 8.375 ( 0.541 0.140 -0.770) 0.952 11.339 ( -0.487 0.133 1.642) 1.718 11.379 ( 0.241 -0.782 0.639) 1.038 11.405 ( -0.391 -0.380 -0.959) 1.103 11.456 ( -0.308 -0.341 -3.123) 3.157 11.473 ( 0.418 -1.356 -1.717) 2.227 11.583 ( -0.096 1.049 -0.215) 1.075 11.604 ( -0.154 0.191 0.194) 0.313 11.619 ( -0.375 1.373 -0.352) 1.466 11.716 ( 0.589 -0.883 -1.104) 1.532 13.506 ( -0.292 -0.719 4.714) 4.778 13.611 ( -0.041 -0.143 4.525) 4.528 13.640 ( -0.318 -0.789 4.503) 4.583 13.777 ( 0.237 1.613 -0.151) 1.637 13.845 ( 0.664 1.600 0.393) 1.777 13.900 ( -0.034 -0.322 -0.221) 0.392 13.985 ( -0.309 1.557 -0.927) 1.839 14.102 ( -0.424 0.781 0.479) 1.010 14.166 ( 1.589 -0.465 0.200) 1.667 14.388 ( -0.905 -2.382 -0.398) 2.579 14.471 ( 0.688 0.702 4.237) 4.350 14.612 ( 1.832 2.552 5.160) 6.041 14.752 ( -1.466 -1.631 3.538) 4.163 15.167 ( 0.065 0.319 4.323) 4.336 15.424 ( 0.654 0.701 0.946) 1.347 18.905 ( -0.007 0.003 -0.352) 0.352 18.909 ( 0.009 -0.020 -0.235) 0.237 19.406 ( -0.018 -0.047 -0.003) 0.050 21.325 ( 1.620 2.030 -2.161) 3.379 21.475 ( 4.327 7.271 0.563) 8.480 21.570 ( 0.194 1.897 8.134) 8.354 21.638 ( -1.964 -1.638 1.381) 2.906 21.711 ( -1.871 -5.795 0.211) 6.093 21.906 ( -4.928 -9.271 5.012) 11.634 22.798 ( 0.434 7.185 -21.273) 22.458 23.005 ( 7.302 4.808 -8.585) 12.253 23.222 ( -6.017 -7.982 -8.616) 13.197 ======================= Grid point 139 (36/54) ======================= q-point: (-0.50 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( -2.062 2.129 3.276) 4.418 1.481 ( -1.624 0.613 2.970) 3.440 1.628 ( -0.198 -4.891 6.647) 8.255 1.714 ( 1.647 -0.891 4.952) 5.294 1.805 ( -2.431 -1.892 2.820) 4.176 1.903 ( -1.790 -0.719 2.628) 3.260 1.979 ( 6.828 3.113 1.514) 7.655 2.076 ( 5.552 3.382 0.346) 6.510 2.272 ( -5.344 6.282 5.453) 9.887 2.376 ( 4.676 0.037 1.653) 4.960 2.746 ( 6.154 -6.241 1.034) 8.826 2.869 ( 5.368 -1.356 4.787) 7.319 3.074 ( 1.583 -0.109 -3.254) 3.620 3.235 ( 0.810 2.656 -1.642) 3.226 3.370 ( 3.686 -7.750 -3.190) 9.156 3.720 ( -5.306 2.080 -3.748) 6.822 3.902 ( -3.609 0.788 1.794) 4.107 4.005 ( -7.651 3.788 7.520) 11.378 4.543 ( -2.337 0.197 0.059) 2.346 4.724 ( -1.296 0.836 1.970) 2.502 4.856 ( 0.195 -1.537 0.280) 1.574 4.936 ( 4.000 0.311 1.894) 4.436 5.037 ( -4.420 0.346 1.646) 4.730 5.091 ( 0.345 0.308 0.924) 1.033 5.271 ( 0.773 1.976 1.974) 2.898 5.481 ( 3.360 -3.227 -2.615) 5.343 5.672 ( -0.999 0.486 -2.798) 3.011 6.039 ( -2.264 1.646 3.554) 4.524 6.110 ( -1.701 -1.458 1.643) 2.778 6.367 ( -0.732 -0.386 -1.427) 1.649 6.441 ( 2.107 1.201 -0.888) 2.583 6.612 ( 0.963 -2.034 -4.331) 4.880 6.731 ( 0.749 1.184 -1.750) 2.242 6.802 ( -3.870 -3.547 -4.853) 7.149 6.901 ( 4.217 2.484 -6.984) 8.528 7.606 ( 1.377 -0.173 -3.383) 3.656 7.818 ( -1.684 0.589 -2.400) 2.991 7.877 ( -0.167 -0.785 -2.092) 2.241 7.903 ( 2.356 -0.418 -1.148) 2.654 7.989 ( -1.803 1.655 -1.021) 2.652 8.068 ( -0.566 -0.681 -1.993) 2.181 8.110 ( 1.287 -0.097 -0.993) 1.629 8.175 ( -0.943 0.229 -0.060) 0.972 8.200 ( 0.033 0.358 -1.960) 1.993 8.369 ( -0.988 -0.071 -0.590) 1.152 11.343 ( 0.503 0.343 1.683) 1.790 11.376 ( 0.339 -0.523 0.651) 0.902 11.408 ( 0.807 -0.001 -0.879) 1.193 11.454 ( 0.297 0.231 -2.793) 2.818 11.468 ( 0.258 -0.705 -2.113) 2.242 11.582 ( -1.000 0.710 -0.238) 1.250 11.602 ( 0.243 -0.026 0.067) 0.253 11.636 ( 0.152 0.603 -0.319) 0.699 11.704 ( -0.575 -0.576 -1.016) 1.302 13.506 ( 0.732 -0.089 4.742) 4.799 13.605 ( -0.239 0.211 4.506) 4.517 13.644 ( 1.011 -0.259 4.514) 4.633 13.760 ( -2.646 1.211 0.121) 2.912 13.875 ( -0.311 -1.457 0.029) 1.490 13.891 ( 0.785 0.585 -0.003) 0.979 14.003 ( -0.031 0.382 -1.164) 1.225 14.092 ( -0.521 0.722 0.671) 1.114 14.187 ( 1.024 -2.580 -0.239) 2.786 14.363 ( -0.177 1.119 -0.219) 1.154 14.474 ( -0.521 -0.393 4.132) 4.183 14.594 ( -4.080 0.700 5.135) 6.595 14.767 ( 2.954 -0.384 3.513) 4.606 15.166 ( -0.413 0.159 4.320) 4.342 15.423 ( -1.088 -0.127 1.080) 1.539 18.905 ( 0.008 0.005 -0.357) 0.357 18.908 ( -0.014 -0.005 -0.229) 0.229 19.406 ( 0.044 -0.005 -0.003) 0.045 21.334 ( -1.741 -0.912 -2.123) 2.893 21.467 ( -7.679 0.237 1.866) 7.906 21.602 ( -2.668 0.115 6.731) 7.242 21.636 ( 3.987 -0.558 1.322) 4.237 21.707 ( 4.685 -0.526 0.866) 4.793 21.873 ( 8.870 1.487 4.351) 9.991 22.794 ( -6.568 3.145 -21.127) 22.347 23.027 ( -7.323 -5.212 -8.465) 12.347 23.210 ( 10.160 2.271 -8.681) 13.556 ======================= Grid point 144 (37/54) ======================= q-point: ( 0.33 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -0.000 -0.000 2.050) 2.050 1.499 ( -0.000 -0.000 -0.351) 0.351 1.642 ( -0.000 -0.000 3.685) 3.685 1.652 ( 0.000 -0.000 7.907) 7.907 1.834 ( -0.000 -0.000 -0.221) 0.221 1.900 ( -0.000 -0.000 5.055) 5.055 1.964 ( -0.000 0.000 -0.716) 0.716 2.063 ( -0.000 -0.000 4.584) 4.584 2.255 ( -0.000 -0.000 -2.047) 2.047 2.403 ( 0.000 -0.000 5.417) 5.417 2.599 ( -0.000 -0.000 4.583) 4.583 2.836 ( 0.000 -0.000 2.983) 2.983 3.054 ( -0.000 -0.000 -4.291) 4.291 3.253 ( 0.000 -0.000 -1.696) 1.696 3.280 ( -0.000 -0.000 -0.300) 0.300 3.813 ( -0.000 -0.000 -1.815) 1.815 3.919 ( -0.000 -0.000 -2.734) 2.734 4.101 ( -0.000 -0.000 9.492) 9.492 4.591 ( -0.000 -0.000 -1.537) 1.537 4.736 ( -0.000 -0.000 4.406) 4.406 4.840 ( -0.000 0.000 -2.073) 2.073 4.881 ( -0.000 -0.000 2.869) 2.869 5.080 ( -0.000 -0.000 3.385) 3.385 5.119 ( 0.000 -0.000 1.770) 1.770 5.263 ( -0.000 -0.000 3.740) 3.740 5.418 ( -0.000 -0.000 -3.607) 3.607 5.677 ( -0.000 -0.000 -3.855) 3.855 6.100 ( -0.000 -0.000 2.754) 2.754 6.104 ( 0.000 0.000 2.229) 2.229 6.380 ( -0.000 -0.000 -1.254) 1.254 6.416 ( -0.000 -0.000 -2.156) 2.156 6.572 ( -0.000 -0.000 -3.544) 3.544 6.758 ( -0.000 -0.000 -4.427) 4.427 6.823 ( -0.000 -0.000 -3.656) 3.656 6.855 ( 0.000 0.000 -5.770) 5.770 7.594 ( -0.000 -0.000 -4.079) 4.079 7.857 ( 0.000 -0.000 -1.755) 1.755 7.866 ( -0.000 -0.000 -2.315) 2.315 7.867 ( 0.000 0.000 -1.860) 1.860 8.023 ( -0.000 -0.000 0.513) 0.513 8.072 ( 0.000 0.000 -0.311) 0.311 8.083 ( -0.000 -0.000 -3.783) 3.783 8.189 ( -0.000 -0.000 0.711) 0.711 8.203 ( -0.000 -0.000 -2.582) 2.582 8.377 ( -0.000 -0.000 -0.363) 0.363 11.341 ( -0.000 -0.000 1.705) 1.705 11.369 ( -0.000 -0.000 0.713) 0.713 11.399 ( -0.000 -0.000 0.602) 0.602 11.451 ( -0.000 -0.000 -2.659) 2.659 11.460 ( -0.000 -0.000 -3.756) 3.756 11.597 ( -0.000 -0.000 -0.340) 0.340 11.605 ( -0.000 -0.000 -0.205) 0.205 11.639 ( -0.000 -0.000 -0.243) 0.243 11.703 ( -0.000 -0.000 -1.058) 1.058 13.497 ( -0.000 -0.000 4.780) 4.780 13.613 ( -0.000 -0.000 4.496) 4.496 13.628 ( -0.000 -0.000 4.604) 4.604 13.803 ( 0.000 -0.000 0.002) 0.002 13.871 ( 0.000 -0.000 -0.504) 0.504 13.874 ( -0.000 0.000 0.252) 0.252 14.017 ( -0.000 -0.000 -1.005) 1.005 14.124 ( -0.000 -0.000 -0.401) 0.401 14.137 ( 0.000 0.000 -0.711) 0.711 14.362 ( -0.000 -0.000 0.777) 0.777 14.478 ( -0.000 -0.000 5.248) 5.248 14.659 ( 0.000 0.000 6.965) 6.965 14.718 ( -0.000 -0.000 1.200) 1.200 15.172 ( -0.000 -0.000 4.559) 4.559 15.432 ( -0.000 -0.000 1.181) 1.181 18.905 ( -0.000 -0.000 -0.297) 0.297 18.908 ( -0.000 -0.000 -0.320) 0.320 19.406 ( -0.000 -0.000 -0.011) 0.011 21.349 ( -0.000 -0.000 -2.590) 2.590 21.562 ( -0.000 -0.000 0.264) 0.264 21.591 ( 0.000 -0.000 4.855) 4.855 21.661 ( -0.000 -0.000 3.425) 3.425 21.679 ( -0.000 0.000 8.780) 8.780 21.719 ( -0.000 -0.000 -1.570) 1.570 22.966 ( -0.000 -0.000 -16.245) 16.245 22.987 ( 0.000 0.000 -17.017) 17.017 23.118 ( 0.000 0.000 -5.177) 5.177 ======================= Grid point 172 (38/54) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 0.000 0.000 4.565) 4.565 1.670 ( 0.000 0.000 -1.756) 1.756 1.781 ( 0.000 0.000 13.649) 13.649 1.877 ( 0.000 0.000 15.265) 15.265 1.895 ( 0.000 0.000 4.051) 4.051 2.068 ( 0.000 0.000 3.706) 3.706 2.333 ( 0.000 0.000 7.472) 7.472 2.360 ( 0.000 -0.000 7.671) 7.671 2.391 ( 0.000 0.000 -1.908) 1.908 2.684 ( 0.000 0.000 -10.707) 10.707 2.818 ( 0.000 0.000 -15.123) 15.123 2.950 ( 0.000 0.000 -5.359) 5.359 3.254 ( 0.000 0.000 2.580) 2.580 3.300 ( 0.000 0.000 0.121) 0.121 3.405 ( 0.000 0.000 11.905) 11.905 3.484 ( 0.000 0.000 -0.273) 0.273 3.542 ( 0.000 0.000 -3.452) 3.452 3.928 ( 0.000 0.000 1.420) 1.420 4.457 ( 0.000 0.000 2.606) 2.606 4.617 ( 0.000 0.000 -4.631) 4.631 4.770 ( 0.000 0.000 5.492) 5.492 4.889 ( 0.000 0.000 -1.485) 1.485 4.967 ( 0.000 0.000 -4.819) 4.819 5.046 ( 0.000 0.000 -0.541) 0.541 5.075 ( 0.000 0.000 -1.276) 1.276 5.661 ( 0.000 0.000 -6.959) 6.959 5.816 ( 0.000 0.000 8.232) 8.232 5.962 ( 0.000 0.000 5.929) 5.929 6.085 ( 0.000 0.000 -0.485) 0.485 6.395 ( 0.000 0.000 -10.587) 10.587 6.470 ( 0.000 0.000 2.338) 2.338 6.513 ( 0.000 0.000 1.442) 1.442 6.558 ( 0.000 0.000 -1.076) 1.076 6.767 ( 0.000 0.000 0.848) 0.848 6.814 ( 0.000 0.000 -1.808) 1.808 7.708 ( 0.000 0.000 -5.680) 5.680 7.725 ( 0.000 0.000 -0.485) 0.485 7.748 ( 0.000 0.000 -1.798) 1.798 7.897 ( 0.000 0.000 -1.642) 1.642 8.034 ( 0.000 0.000 -0.391) 0.391 8.066 ( 0.000 0.000 -1.241) 1.241 8.121 ( 0.000 0.000 2.404) 2.404 8.126 ( 0.000 0.000 -1.564) 1.564 8.228 ( 0.000 0.000 -0.733) 0.733 8.236 ( 0.000 0.000 -1.589) 1.589 11.390 ( 0.000 0.000 0.704) 0.704 11.392 ( 0.000 0.000 -1.832) 1.832 11.407 ( 0.000 0.000 -0.066) 0.066 11.488 ( 0.000 0.000 0.533) 0.533 11.491 ( 0.000 0.000 0.384) 0.384 11.584 ( 0.000 0.000 -0.626) 0.626 11.597 ( 0.000 0.000 1.437) 1.437 11.642 ( 0.000 0.000 -0.560) 0.560 11.666 ( -0.000 0.000 -1.272) 1.272 13.627 ( 0.000 0.000 1.976) 1.976 13.663 ( 0.000 0.000 0.445) 0.445 13.682 ( 0.000 0.000 -0.581) 0.581 13.727 ( 0.000 0.000 2.784) 2.784 13.776 ( 0.000 0.000 1.055) 1.055 13.928 ( 0.000 0.000 1.464) 1.464 13.994 ( 0.000 0.000 -1.628) 1.628 14.072 ( 0.000 0.000 0.111) 0.111 14.083 ( 0.000 0.000 -0.564) 0.564 14.372 ( 0.000 0.000 5.037) 5.037 14.469 ( 0.000 0.000 1.286) 1.286 14.685 ( 0.000 0.000 5.060) 5.060 14.839 ( 0.000 0.000 -1.190) 1.190 15.210 ( 0.000 0.000 3.764) 3.764 15.319 ( 0.000 0.000 -1.070) 1.070 18.899 ( 0.000 0.000 -0.258) 0.258 18.908 ( 0.000 0.000 0.020) 0.020 19.411 ( 0.000 0.000 0.056) 0.056 21.208 ( 0.000 0.000 2.973) 2.973 21.254 ( 0.000 0.000 1.539) 1.539 21.548 ( 0.000 0.000 6.990) 6.990 21.964 ( 0.000 0.000 -7.166) 7.166 21.995 ( 0.000 0.000 -8.578) 8.578 22.094 ( 0.000 0.000 -8.338) 8.338 22.147 ( 0.000 0.000 -10.234) 10.234 22.715 ( 0.000 0.000 15.599) 15.599 23.467 ( 0.000 0.000 -8.834) 8.834 ======================= Grid point 173 (39/54) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -2.962 -1.710 3.937) 5.215 1.566 ( -6.498 -3.752 6.337) 9.822 1.785 ( 0.728 0.420 4.588) 4.664 1.810 ( -3.555 -2.052 12.307) 12.974 1.870 ( -1.418 -0.819 4.675) 4.953 2.113 ( -0.801 -0.463 5.183) 5.265 2.207 ( -7.477 -4.317 -4.319) 9.654 2.340 ( -0.954 -0.551 7.744) 7.822 2.413 ( 2.266 1.309 5.614) 6.194 2.607 ( -6.362 -3.673 -11.071) 13.286 2.734 ( -4.580 -2.644 -11.338) 12.511 3.066 ( 6.426 3.710 -1.843) 7.646 3.160 ( -3.233 -1.867 3.325) 5.000 3.250 ( -3.383 -1.953 2.542) 4.661 3.352 ( -8.311 -4.798 -1.766) 9.758 3.498 ( 1.845 1.065 -2.392) 3.203 3.640 ( 8.084 4.668 7.024) 11.683 4.019 ( 5.938 3.428 0.820) 6.906 4.462 ( 0.342 0.197 1.761) 1.804 4.635 ( 2.463 1.422 -3.200) 4.281 4.777 ( 0.491 0.284 1.375) 1.488 4.931 ( 2.135 1.232 -0.405) 2.498 5.029 ( 3.147 1.817 0.601) 3.683 5.059 ( 1.345 0.777 1.266) 2.004 5.149 ( 5.718 3.301 -3.338) 7.398 5.595 ( -5.175 -2.988 -7.726) 9.767 5.769 ( -2.479 -1.431 6.302) 6.922 5.965 ( 0.283 0.163 5.417) 5.426 6.088 ( 0.480 0.277 -0.784) 0.960 6.352 ( -2.027 -1.170 -2.383) 3.340 6.459 ( 0.409 0.236 -1.775) 1.836 6.552 ( 1.219 0.704 0.281) 1.436 6.605 ( 1.254 0.724 -2.825) 3.174 6.767 ( 0.199 0.115 1.190) 1.212 6.841 ( 1.895 1.094 -3.061) 3.762 7.641 ( -4.032 -2.328 -3.423) 5.779 7.748 ( 1.753 1.012 -0.656) 2.128 7.766 ( 0.664 0.383 -2.905) 3.004 7.905 ( 0.355 0.205 -1.238) 1.304 8.010 ( -1.209 -0.698 -0.394) 1.451 8.045 ( -1.525 -0.880 -1.915) 2.601 8.123 ( 0.427 0.247 -0.310) 0.583 8.148 ( 1.283 0.741 1.494) 2.104 8.196 ( -1.386 -0.800 -0.321) 1.632 8.281 ( 2.125 1.227 -2.103) 3.232 11.377 ( -0.692 -0.399 -0.424) 0.904 11.395 ( -0.091 -0.052 -0.449) 0.461 11.402 ( -0.380 -0.220 0.029) 0.440 11.474 ( -1.307 -0.754 0.150) 1.516 11.492 ( 0.055 0.031 -0.079) 0.101 11.564 ( -0.621 -0.358 -0.190) 0.742 11.603 ( -0.144 -0.083 0.778) 0.795 11.633 ( -0.583 -0.337 0.076) 0.678 11.677 ( 0.919 0.531 -1.131) 1.551 13.615 ( -0.767 -0.443 2.050) 2.233 13.677 ( 0.375 0.216 1.331) 1.399 13.702 ( 1.510 0.872 -0.121) 1.748 13.743 ( -0.070 -0.041 1.956) 1.958 13.763 ( 0.838 0.484 0.988) 1.382 13.919 ( -0.636 -0.367 1.443) 1.619 13.979 ( -0.951 -0.549 -1.558) 1.906 14.076 ( 0.886 0.512 0.769) 1.280 14.175 ( 4.354 2.514 -0.719) 5.079 14.348 ( 0.138 0.080 3.892) 3.895 14.462 ( -1.160 -0.670 -0.794) 1.557 14.688 ( 0.453 0.261 6.340) 6.362 14.843 ( -0.080 -0.046 -0.716) 0.722 15.224 ( 0.963 0.556 4.010) 4.161 15.342 ( 1.716 0.991 -1.288) 2.363 18.899 ( -0.009 -0.005 -0.258) 0.258 18.908 ( -0.035 -0.020 -0.008) 0.041 19.410 ( -0.076 -0.044 0.041) 0.097 21.223 ( 1.239 0.715 1.805) 2.303 21.259 ( 0.711 0.411 0.506) 0.964 21.611 ( 4.433 2.559 7.652) 9.206 21.849 ( -6.761 -3.903 -3.057) 8.384 21.936 ( -3.877 -2.238 -2.339) 5.051 22.125 ( -0.542 -0.313 -10.930) 10.948 22.186 ( 3.246 1.874 -14.369) 14.849 22.762 ( 3.679 2.124 13.026) 13.701 23.396 ( -5.363 -3.096 -8.274) 10.335 ======================= Grid point 174 (40/54) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -7.654 -4.419 3.424) 9.478 1.457 ( -1.135 -0.655 5.720) 5.869 1.726 ( -2.243 -1.295 6.595) 7.086 1.816 ( 1.105 0.638 1.125) 1.701 1.846 ( -0.357 -0.206 5.228) 5.244 1.936 ( -6.015 -3.473 -8.233) 10.771 2.156 ( -2.069 -1.194 5.625) 6.111 2.278 ( -3.771 -2.177 6.878) 8.141 2.366 ( -9.805 -5.661 -4.624) 12.230 2.489 ( 1.373 0.792 2.722) 3.150 2.702 ( 2.364 1.365 -7.105) 7.611 3.029 ( -3.803 -2.196 6.401) 7.763 3.095 ( -5.983 -3.454 6.722) 9.639 3.229 ( -1.961 -1.132 -3.121) 3.856 3.312 ( 8.327 4.808 -3.214) 10.138 3.480 ( -2.236 -1.291 -8.983) 9.347 3.840 ( 5.244 3.028 6.617) 8.969 4.145 ( 4.068 2.349 0.744) 4.756 4.484 ( 1.444 0.833 0.035) 1.667 4.719 ( 1.723 0.995 0.433) 2.036 4.821 ( 4.540 2.621 1.520) 5.458 4.977 ( 1.068 0.616 1.724) 2.119 5.031 ( -0.747 -0.431 0.922) 1.262 5.139 ( 2.754 1.590 1.254) 3.418 5.297 ( 4.566 2.636 1.992) 5.636 5.451 ( -5.012 -2.894 -6.859) 8.975 5.705 ( -2.877 -1.661 -0.023) 3.322 5.983 ( 1.245 0.719 3.309) 3.608 6.127 ( 2.494 1.440 -0.973) 3.040 6.333 ( 0.610 0.352 0.883) 1.129 6.468 ( -0.453 -0.262 -1.004) 1.132 6.555 ( -3.214 -1.856 -3.250) 4.934 6.594 ( 1.619 0.935 -1.348) 2.305 6.774 ( 0.012 0.007 -0.421) 0.421 6.868 ( -0.453 -0.262 -3.592) 3.630 7.557 ( -2.088 -1.205 -1.953) 3.103 7.774 ( 0.047 0.027 -2.180) 2.181 7.805 ( 2.579 1.489 -1.236) 3.224 7.895 ( -1.046 -0.604 -0.523) 1.316 7.994 ( -1.910 -1.103 -1.970) 2.958 8.016 ( 1.102 0.636 -0.982) 1.607 8.137 ( 0.274 0.158 -1.159) 1.202 8.147 ( -1.382 -0.798 -0.729) 1.754 8.190 ( 1.091 0.630 2.965) 3.221 8.329 ( 1.463 0.845 -2.526) 3.039 11.362 ( -0.322 -0.186 0.027) 0.373 11.386 ( -0.633 -0.366 -0.099) 0.738 11.394 ( -0.161 -0.093 -0.151) 0.240 11.432 ( -1.570 -0.906 -0.614) 1.914 11.487 ( -0.493 -0.284 -0.793) 0.976 11.566 ( 0.431 0.249 0.161) 0.524 11.598 ( 0.079 0.045 0.419) 0.429 11.624 ( -0.188 -0.108 1.154) 1.174 11.697 ( 0.461 0.266 -1.545) 1.634 13.592 ( -0.875 -0.505 2.419) 2.622 13.677 ( -0.284 -0.164 1.699) 1.730 13.719 ( -0.649 -0.374 2.066) 2.198 13.744 ( 1.321 0.762 -0.236) 1.543 13.823 ( 2.501 1.444 1.022) 3.063 13.906 ( -0.204 -0.118 1.064) 1.090 13.962 ( -0.134 -0.077 -0.855) 0.869 14.101 ( 0.715 0.413 0.836) 1.174 14.197 ( -0.834 -0.481 1.526) 1.804 14.408 ( -2.587 -1.494 -2.199) 3.710 14.456 ( 6.237 3.601 0.860) 7.253 14.700 ( -0.176 -0.102 5.714) 5.718 14.827 ( -0.882 -0.509 0.803) 1.297 15.247 ( 0.697 0.403 4.393) 4.467 15.392 ( 1.903 1.099 -1.602) 2.720 18.899 ( 0.008 0.005 -0.246) 0.246 18.907 ( -0.068 -0.039 -0.084) 0.115 19.408 ( -0.081 -0.047 0.013) 0.095 21.260 ( 1.396 0.806 -0.335) 1.646 21.329 ( 5.353 3.091 -1.408) 6.340 21.679 ( -6.341 -3.661 -0.163) 7.323 21.702 ( 1.011 0.584 5.923) 6.037 21.844 ( -3.256 -1.880 3.160) 4.912 22.068 ( -2.058 -1.188 -4.379) 4.983 22.273 ( 2.915 1.683 -18.375) 18.681 22.881 ( 5.353 3.091 6.257) 8.796 23.228 ( -7.381 -4.261 -6.735) 10.863 ======================= Grid point 175 (41/54) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 0.996 0.575 1.557) 1.936 1.500 ( 3.168 1.829 0.297) 3.670 1.681 ( -1.824 -1.053 0.895) 2.288 1.811 ( -1.420 -0.820 2.252) 2.785 1.876 ( 3.954 2.283 -0.263) 4.574 1.914 ( 0.276 0.159 -0.159) 0.356 2.015 ( -3.796 -2.191 0.625) 4.427 2.207 ( -2.583 -1.492 10.070) 10.503 2.224 ( -0.693 -0.400 2.990) 3.096 2.480 ( -1.548 -0.894 1.702) 2.468 2.789 ( 2.513 1.451 -4.190) 5.097 2.989 ( 2.268 1.309 5.732) 6.302 3.040 ( 0.836 0.483 5.074) 5.165 3.190 ( -0.927 -0.535 -2.913) 3.103 3.413 ( -2.818 -1.627 -9.455) 9.999 3.479 ( 3.847 2.221 -3.457) 5.629 3.873 ( -0.931 -0.538 1.088) 1.530 4.186 ( -2.406 -1.389 5.055) 5.769 4.518 ( 1.037 0.599 -1.050) 1.593 4.734 ( 0.364 0.210 0.760) 0.869 4.942 ( 1.552 0.896 2.278) 2.898 4.973 ( 0.580 0.335 5.150) 5.194 5.016 ( -0.485 -0.280 0.765) 0.948 5.175 ( -0.126 -0.072 1.121) 1.130 5.284 ( -3.345 -1.931 2.779) 4.759 5.438 ( 2.262 1.306 -3.540) 4.399 5.635 ( -2.029 -1.171 -3.198) 3.965 6.028 ( 2.117 1.222 1.318) 2.776 6.162 ( -1.130 -0.652 -0.727) 1.493 6.373 ( 2.033 1.174 0.449) 2.390 6.415 ( -1.359 -0.784 0.287) 1.595 6.530 ( 0.325 0.188 -4.946) 4.961 6.642 ( 2.045 1.180 -1.852) 3.000 6.762 ( -1.089 -0.629 -1.963) 2.331 6.832 ( -1.289 -0.744 -1.947) 2.451 7.543 ( 0.798 0.461 -2.214) 2.398 7.767 ( -0.625 -0.361 -1.787) 1.927 7.858 ( 0.568 0.328 -1.757) 1.876 7.888 ( 1.435 0.829 0.185) 1.667 7.937 ( -1.969 -1.137 -1.948) 2.994 8.051 ( 0.427 0.247 -0.707) 0.862 8.103 ( -0.658 -0.380 -0.658) 1.005 8.148 ( 0.020 0.012 -1.444) 1.444 8.210 ( 0.335 0.193 3.144) 3.167 8.344 ( -0.332 -0.192 -2.396) 2.427 11.365 ( 0.208 0.120 -1.098) 1.124 11.370 ( 0.063 0.036 1.191) 1.193 11.401 ( 0.653 0.377 -0.077) 0.757 11.405 ( -0.674 -0.389 -0.778) 1.100 11.472 ( -0.512 -0.296 -0.840) 1.028 11.572 ( 0.053 0.031 0.071) 0.094 11.606 ( 0.313 0.181 0.395) 0.535 11.626 ( 0.442 0.255 1.095) 1.208 11.695 ( -0.596 -0.344 -1.546) 1.692 13.580 ( -0.002 -0.001 2.609) 2.609 13.667 ( -0.338 -0.195 1.693) 1.737 13.714 ( 0.160 0.092 2.258) 2.265 13.754 ( -0.508 -0.294 0.295) 0.657 13.875 ( 1.817 1.049 0.498) 2.156 13.895 ( -0.869 -0.502 -0.217) 1.027 13.981 ( 0.941 0.543 0.161) 1.098 14.102 ( -0.197 -0.114 0.600) 0.642 14.201 ( 1.188 0.686 -0.218) 1.389 14.349 ( -1.820 -1.051 -0.887) 2.281 14.564 ( 0.175 0.101 3.325) 3.331 14.660 ( -1.289 -0.744 2.135) 2.603 14.827 ( 0.917 0.529 2.332) 2.561 15.255 ( -0.102 -0.059 4.548) 4.549 15.419 ( 0.035 0.020 -1.575) 1.575 18.899 ( -0.002 -0.001 -0.229) 0.229 18.905 ( -0.010 -0.006 -0.126) 0.126 19.406 ( -0.004 -0.003 0.004) 0.006 21.288 ( 0.705 0.407 -1.951) 2.114 21.481 ( -0.097 -0.056 -1.731) 1.734 21.550 ( 1.309 0.756 -1.336) 2.018 21.681 ( 0.123 0.071 0.560) 0.577 21.784 ( -1.209 -0.698 5.648) 5.818 22.040 ( -1.583 -0.914 6.191) 6.456 22.314 ( 0.228 0.132 -19.391) 19.393 23.025 ( 5.890 3.401 -2.748) 7.336 23.060 ( -5.320 -3.072 -1.433) 6.308 ======================= Grid point 177 (42/54) ======================= q-point: (-0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 7.574 4.373 9.546) 12.947 1.572 ( 2.570 1.484 -1.270) 3.227 1.623 ( -1.934 -1.117 0.549) 2.300 1.805 ( 1.122 0.648 3.647) 3.870 1.913 ( 5.062 2.923 -1.877) 6.140 1.961 ( 0.268 0.155 3.785) 3.797 2.094 ( 5.736 3.311 2.232) 6.989 2.226 ( 2.920 1.686 6.056) 6.931 2.258 ( 4.124 2.381 3.661) 6.007 2.459 ( 1.072 0.619 0.103) 1.242 2.822 ( 0.819 0.473 -5.412) 5.494 3.056 ( 1.711 0.988 2.083) 2.871 3.128 ( 5.549 3.204 6.096) 8.844 3.205 ( 1.168 0.674 -1.156) 1.776 3.328 ( -4.106 -2.370 -6.591) 8.119 3.500 ( -0.155 -0.089 -8.988) 8.990 3.879 ( 1.545 0.892 2.836) 3.350 3.998 ( -11.675 -6.740 8.140) 15.747 4.534 ( 0.044 0.025 -0.568) 0.570 4.728 ( -1.520 -0.878 0.119) 1.759 4.841 ( -5.657 -3.266 1.550) 6.713 5.000 ( -0.618 -0.357 0.970) 1.204 5.017 ( -0.648 -0.374 3.534) 3.612 5.157 ( -1.064 -0.614 1.095) 1.646 5.219 ( -2.671 -1.542 -1.583) 3.466 5.480 ( 2.088 1.205 -4.505) 5.110 5.651 ( 3.306 1.909 1.590) 4.136 6.059 ( -1.545 -0.892 2.426) 3.011 6.089 ( -1.679 -0.969 -0.966) 2.166 6.393 ( -0.214 -0.124 -1.461) 1.481 6.440 ( 1.720 0.993 1.287) 2.367 6.534 ( 0.065 0.037 -2.302) 2.303 6.642 ( -2.144 -1.238 -6.074) 6.559 6.758 ( 0.875 0.505 0.862) 1.328 6.841 ( 1.432 0.826 -2.651) 3.124 7.586 ( 2.463 1.422 -2.960) 4.105 7.748 ( -0.693 -0.400 -1.641) 1.826 7.824 ( -2.590 -1.496 -1.743) 3.462 7.915 ( 0.447 0.258 -1.375) 1.469 7.953 ( 2.383 1.376 0.146) 2.756 8.026 ( -0.873 -0.504 -1.405) 1.729 8.126 ( 1.276 0.736 0.449) 1.540 8.140 ( -0.612 -0.353 -1.152) 1.352 8.206 ( -0.490 -0.283 2.118) 2.192 8.318 ( -1.506 -0.870 -2.283) 2.870 11.366 ( 0.322 0.186 -0.605) 0.710 11.391 ( 0.187 0.108 -0.072) 0.227 11.396 ( 0.587 0.339 0.275) 0.732 11.429 ( 1.662 0.959 -0.650) 2.026 11.468 ( 0.247 0.142 -0.103) 0.303 11.569 ( -0.257 -0.149 0.147) 0.332 11.612 ( 0.149 0.086 -0.160) 0.235 11.639 ( 0.393 0.227 0.849) 0.963 11.673 ( -0.909 -0.525 -1.022) 1.465 13.591 ( 0.763 0.441 2.469) 2.621 13.667 ( 0.254 0.146 1.832) 1.855 13.723 ( 0.221 0.127 1.968) 1.985 13.731 ( -0.816 -0.471 0.914) 1.313 13.856 ( -2.557 -1.477 -0.565) 3.007 13.907 ( 0.520 0.300 0.730) 0.946 13.981 ( -0.122 -0.071 -1.556) 1.562 14.118 ( 0.854 0.493 0.485) 1.099 14.220 ( -0.747 -0.431 0.453) 0.974 14.325 ( -0.283 -0.163 1.111) 1.158 14.474 ( -3.488 -2.014 -0.066) 4.028 14.675 ( 0.741 0.428 5.946) 6.007 14.850 ( 0.530 0.306 0.542) 0.817 15.243 ( -0.742 -0.429 4.390) 4.473 15.394 ( -1.857 -1.072 -1.412) 2.568 18.899 ( -0.007 -0.004 -0.248) 0.248 18.906 ( 0.067 0.039 -0.065) 0.101 19.407 ( 0.081 0.047 0.018) 0.095 21.287 ( -0.805 -0.465 -1.043) 1.397 21.328 ( -5.962 -3.442 -1.513) 7.049 21.699 ( -0.173 -0.100 4.921) 4.925 21.724 ( 5.970 3.447 0.596) 6.919 21.808 ( 3.123 1.803 1.858) 4.057 22.006 ( 1.207 0.697 -1.873) 2.335 22.285 ( -2.409 -1.391 -17.623) 17.841 22.910 ( -6.017 -3.474 5.342) 8.764 23.217 ( 8.075 4.662 -6.727) 11.498 ======================= Grid point 178 (43/54) ======================= q-point: (-0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 1.724 0.995 7.088) 7.362 1.630 ( 2.185 1.261 1.681) 3.032 1.666 ( 6.082 3.511 6.991) 9.909 1.856 ( 2.282 1.317 5.079) 5.721 1.910 ( -2.428 -1.402 10.731) 11.092 2.083 ( 3.034 1.752 4.359) 5.592 2.250 ( 4.858 2.805 2.503) 6.143 2.285 ( 5.272 3.044 0.163) 6.090 2.372 ( 2.271 1.311 5.372) 5.978 2.567 ( 7.041 4.065 -8.410) 11.697 2.822 ( -0.907 -0.524 -11.541) 11.588 3.075 ( -8.270 -4.775 -3.941) 10.331 3.142 ( 5.320 3.071 4.987) 7.913 3.253 ( 3.844 2.220 2.203) 4.955 3.350 ( 4.132 2.386 -0.657) 4.816 3.533 ( 1.809 1.044 -6.435) 6.765 3.662 ( -12.951 -7.477 8.066) 16.991 3.932 ( 1.226 0.708 3.672) 3.935 4.498 ( -2.984 -1.723 1.815) 3.895 4.643 ( -2.878 -1.662 -4.833) 5.865 4.771 ( -0.473 -0.273 2.873) 2.924 4.950 ( -3.659 -2.112 1.290) 4.417 4.986 ( -0.746 -0.431 -0.208) 0.886 5.098 ( -3.232 -1.866 -0.387) 3.752 5.126 ( -4.009 -2.315 -3.162) 5.606 5.588 ( 5.359 3.094 -6.958) 9.312 5.754 ( 4.091 2.362 6.534) 8.062 5.984 ( -2.221 -1.282 4.976) 5.598 6.087 ( -0.067 -0.039 -0.760) 0.764 6.382 ( -0.141 -0.081 -5.117) 5.120 6.459 ( -0.008 -0.005 -0.071) 0.072 6.541 ( 0.207 0.119 0.655) 0.697 6.590 ( -1.929 -1.114 -2.094) 3.057 6.770 ( 0.043 0.025 0.818) 0.819 6.841 ( -1.611 -0.930 -3.392) 3.869 7.656 ( 2.919 1.685 -3.821) 5.096 7.738 ( -0.384 -0.221 -1.774) 1.828 7.766 ( -1.498 -0.865 -1.634) 2.380 7.908 ( -0.767 -0.443 -1.347) 1.612 8.007 ( 1.803 1.041 -0.122) 2.085 8.043 ( 1.619 0.935 -1.749) 2.561 8.124 ( -0.499 -0.288 -0.193) 0.608 8.139 ( -0.383 -0.221 1.141) 1.223 8.204 ( 0.584 0.337 0.015) 0.674 8.276 ( -1.783 -1.029 -2.063) 2.915 11.379 ( 0.587 0.339 -0.736) 1.000 11.392 ( 0.112 0.065 -0.049) 0.139 11.407 ( 0.077 0.045 -0.202) 0.221 11.475 ( 1.457 0.841 -0.050) 1.684 11.482 ( 0.634 0.366 0.441) 0.854 11.567 ( 0.397 0.229 -0.163) 0.486 11.607 ( -0.437 -0.253 0.504) 0.714 11.645 ( 0.009 0.005 -0.200) 0.200 11.662 ( 0.073 0.042 -0.741) 0.746 13.613 ( 0.870 0.502 2.123) 2.349 13.672 ( -0.047 -0.027 0.890) 0.892 13.698 ( -1.011 -0.584 1.177) 1.657 13.748 ( 0.539 0.311 1.706) 1.816 13.774 ( -2.638 -1.523 0.191) 3.052 13.919 ( 0.581 0.335 1.289) 1.454 13.987 ( 0.291 0.168 -1.824) 1.855 14.112 ( -1.177 -0.679 -0.862) 1.609 14.139 ( -4.657 -2.689 0.643) 5.416 14.338 ( 1.710 0.987 4.546) 4.956 14.462 ( 0.883 0.510 -0.704) 1.239 14.683 ( 0.088 0.051 6.233) 6.234 14.848 ( -0.512 -0.296 -0.720) 0.932 15.222 ( -0.815 -0.471 4.007) 4.116 15.343 ( -1.798 -1.038 -1.218) 2.406 18.899 ( 0.009 0.005 -0.260) 0.260 18.908 ( 0.046 0.027 -0.001) 0.054 19.410 ( 0.081 0.047 0.043) 0.103 21.228 ( -1.946 -1.124 1.382) 2.639 21.264 ( -0.882 -0.509 0.720) 1.247 21.608 ( -4.279 -2.470 7.483) 8.967 21.877 ( 4.740 2.737 -2.206) 5.901 21.916 ( 5.603 3.235 -3.080) 7.165 22.084 ( 2.416 1.395 -11.101) 11.446 22.206 ( -3.547 -2.048 -13.357) 13.971 22.770 ( -4.430 -2.558 12.427) 13.438 23.395 ( 5.512 3.182 -8.252) 10.421 ======================= Grid point 180 (44/54) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -2.918 -4.634 10.328) 11.690 1.493 ( -5.438 -1.195 0.496) 5.589 1.716 ( 3.460 -2.116 2.964) 5.023 1.797 ( -2.010 -1.795 5.220) 5.875 1.894 ( -3.504 1.954 6.956) 8.030 1.973 ( -4.026 -8.683 -3.937) 10.349 2.122 ( -0.808 -6.294 -0.313) 6.354 2.277 ( -0.724 -4.628 5.584) 7.288 2.389 ( 4.083 -3.060 1.453) 5.306 2.473 ( -1.056 -4.061 -1.372) 4.415 2.744 ( -6.632 0.444 -7.416) 9.958 3.061 ( -2.909 -3.776 4.960) 6.879 3.148 ( -3.707 -5.147 6.105) 8.804 3.223 ( 3.723 3.710 -1.654) 5.509 3.278 ( -2.819 -0.897 -4.315) 5.232 3.488 ( 0.183 0.897 -8.276) 8.327 3.869 ( 1.745 12.175 8.289) 14.832 4.014 ( 9.153 -1.600 0.259) 9.296 4.510 ( -1.079 2.567 1.082) 2.988 4.708 ( 1.544 3.561 -0.771) 3.957 4.799 ( 1.522 3.359 0.271) 3.697 4.978 ( 0.677 1.853 1.186) 2.302 5.038 ( -1.059 0.375 0.947) 1.469 5.110 ( 2.648 2.134 2.619) 4.292 5.245 ( 4.134 4.327 -1.612) 6.198 5.491 ( -3.102 -4.725 -5.783) 8.087 5.694 ( -0.676 -4.851 2.455) 5.479 6.015 ( -0.539 4.156 3.279) 5.322 6.099 ( 1.532 0.547 -0.669) 1.759 6.345 ( -2.277 0.128 -0.030) 2.281 6.470 ( 0.312 -0.067 -1.241) 1.281 6.553 ( 0.980 -1.240 -1.752) 2.359 6.608 ( -0.930 1.362 -3.498) 3.867 6.769 ( 0.394 -0.168 1.045) 1.129 6.857 ( 0.348 -0.836 -3.935) 4.037 7.586 ( -2.752 -2.420 -2.668) 4.533 7.757 ( 1.389 0.313 -1.839) 2.326 7.799 ( 0.609 2.241 -1.704) 2.880 7.911 ( -0.888 -0.115 -0.683) 1.127 7.986 ( 0.971 -1.282 -0.540) 1.696 8.017 ( -1.017 -0.853 -1.927) 2.340 8.136 ( 0.216 0.343 -0.313) 0.512 8.143 ( 0.300 -0.925 -0.185) 0.989 8.196 ( -0.232 1.010 1.750) 2.033 8.313 ( 1.357 1.508 -2.329) 3.088 11.368 ( -0.355 -0.287 -0.413) 0.615 11.389 ( -0.168 -0.274 -0.016) 0.321 11.397 ( -0.568 -0.503 -0.129) 0.770 11.453 ( -1.319 -1.166 -0.266) 1.781 11.466 ( 0.563 -1.701 -0.312) 1.819 11.572 ( 0.408 0.641 0.352) 0.837 11.602 ( -0.661 0.287 -0.171) 0.740 11.635 ( -0.659 0.285 0.773) 1.055 11.679 ( 1.162 -0.188 -1.136) 1.636 13.596 ( -0.501 -0.988 2.386) 2.631 13.679 ( 0.433 -0.388 2.200) 2.275 13.722 ( 0.294 0.632 0.499) 0.857 13.729 ( 0.323 0.011 1.416) 1.452 13.822 ( 0.557 3.560 0.065) 3.604 13.908 ( -0.314 -0.356 1.080) 1.180 13.970 ( -0.930 -0.224 -1.606) 1.869 14.111 ( -0.438 1.287 0.585) 1.480 14.199 ( -0.365 -0.325 1.542) 1.617 14.370 ( 4.191 0.903 0.878) 4.376 14.447 ( -0.333 1.338 -1.143) 1.791 14.691 ( 0.882 -0.054 6.528) 6.588 14.841 ( -1.144 -0.372 0.066) 1.205 15.241 ( 0.712 0.925 4.359) 4.513 15.379 ( 1.106 2.068 -1.508) 2.788 18.899 ( 0.008 0.012 -0.251) 0.252 18.907 ( -0.036 -0.087 -0.055) 0.109 19.408 ( -0.050 -0.098 0.022) 0.112 21.264 ( 0.084 2.502 0.208) 2.512 21.296 ( 2.410 3.804 -1.139) 4.644 21.691 ( 1.578 3.224 6.370) 7.311 21.765 ( -4.728 -2.979 1.718) 5.846 21.822 ( -1.057 -6.812 0.516) 6.912 22.026 ( -1.637 -7.355 -9.050) 11.777 22.295 ( 3.577 6.739 -15.387) 17.174 22.854 ( 2.038 5.474 8.198) 10.066 23.270 ( -4.330 -8.066 -7.452) 11.804 ======================= Grid point 181 (45/54) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -5.871 -0.489 2.020) 6.228 1.469 ( 1.715 0.641 0.602) 1.927 1.700 ( -1.395 -0.562 4.023) 4.295 1.806 ( 2.449 -1.767 1.596) 3.416 1.836 ( -0.821 -0.502 -0.462) 1.068 1.906 ( 0.963 0.886 0.986) 1.639 2.057 ( 0.808 -5.465 2.392) 6.020 2.127 ( -9.026 -5.103 1.138) 10.431 2.351 ( 1.052 -4.628 0.076) 4.747 2.480 ( -2.041 1.649 5.044) 5.686 2.703 ( 3.358 -1.075 -2.055) 4.081 2.959 ( -1.652 -3.464 5.978) 7.104 3.054 ( -1.627 -0.828 4.584) 4.934 3.208 ( -1.459 -0.821 -3.153) 3.570 3.310 ( 2.855 -3.524 -2.454) 5.157 3.570 ( 0.653 9.426 -7.392) 11.997 3.909 ( -1.711 -1.112 -0.425) 2.084 4.180 ( 3.618 3.610 3.795) 6.366 4.540 ( 0.154 3.478 0.805) 3.574 4.739 ( -0.158 1.349 -0.675) 1.517 4.883 ( 3.054 0.614 3.687) 4.827 4.959 ( -1.363 -1.209 2.260) 2.903 5.068 ( 1.883 3.795 1.457) 4.480 5.160 ( -0.406 -0.359 0.933) 1.079 5.324 ( 0.241 0.880 4.453) 4.546 5.415 ( -0.349 -0.768 -4.247) 4.330 5.624 ( -0.788 -4.570 -3.132) 5.596 6.055 ( -0.523 4.927 1.799) 5.271 6.145 ( 1.763 -0.046 -0.348) 1.797 6.342 ( 1.722 0.345 -0.456) 1.814 6.436 ( -2.362 -2.509 0.141) 3.449 6.517 ( -0.553 -1.555 -3.861) 4.199 6.643 ( 0.920 3.535 -1.948) 4.140 6.773 ( -0.245 -0.122 -0.910) 0.950 6.827 ( -0.638 -3.253 -3.166) 4.584 7.535 ( -0.530 -0.901 -2.374) 2.594 7.784 ( 0.016 1.314 -1.904) 2.313 7.829 ( 1.265 0.271 -1.308) 1.839 7.880 ( -0.578 -1.428 -0.466) 1.609 7.984 ( -2.171 1.106 -2.026) 3.169 8.026 ( 2.478 0.403 -0.469) 2.554 8.106 ( -1.075 -2.300 -0.541) 2.596 8.154 ( 0.087 0.711 -1.415) 1.586 8.214 ( 0.215 1.156 3.011) 3.232 8.345 ( 0.512 0.574 -2.348) 2.471 11.363 ( -0.066 0.134 -0.047) 0.157 11.375 ( -0.472 -0.641 -0.229) 0.828 11.393 ( 0.347 0.347 0.026) 0.491 11.419 ( -1.240 -0.302 -0.454) 1.354 11.458 ( 0.588 -1.783 -0.480) 1.938 11.583 ( -0.406 0.934 0.230) 1.044 11.607 ( 0.732 0.619 -0.128) 0.967 11.624 ( -0.657 0.073 0.886) 1.105 11.691 ( 0.435 -0.648 -1.409) 1.611 13.579 ( -0.250 -0.519 2.674) 2.735 13.677 ( -0.454 0.033 2.052) 2.102 13.706 ( 0.051 -0.733 2.151) 2.273 13.770 ( 0.391 1.669 -0.440) 1.769 13.856 ( 0.872 1.090 0.655) 1.542 13.899 ( -0.424 -0.840 0.016) 0.941 13.973 ( 0.711 1.533 -0.256) 1.709 14.111 ( -0.519 0.012 0.361) 0.632 14.171 ( 0.165 -1.980 0.279) 2.006 14.377 ( -1.085 -0.618 -0.558) 1.368 14.541 ( 3.308 3.604 2.565) 5.524 14.697 ( -1.230 0.315 3.113) 3.362 14.808 ( -0.219 -1.485 2.044) 2.536 15.259 ( 0.135 0.660 4.717) 4.765 15.415 ( 0.711 0.797 -1.766) 2.063 18.899 ( 0.004 0.062 -0.218) 0.227 18.905 ( -0.024 -0.113 -0.138) 0.180 19.406 ( -0.026 -0.056 0.006) 0.062 21.289 ( 0.314 1.433 -1.257) 1.932 21.443 ( 6.029 7.532 -2.369) 9.934 21.609 ( -5.354 -2.200 0.737) 5.835 21.725 ( -4.096 0.658 2.070) 4.636 21.747 ( -0.135 -5.425 3.392) 6.399 21.930 ( 3.431 -9.437 -2.434) 10.332 22.445 ( -0.778 12.304 -12.859) 17.814 22.930 ( 3.371 -1.562 0.351) 3.732 23.106 ( -3.774 -4.856 -3.827) 7.244 ======================= Grid point 182 (46/54) ======================= q-point: (-0.50 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( 4.250 4.292 3.567) 7.015 1.496 ( 1.575 -3.138 -1.667) 3.887 1.692 ( -0.773 2.502 0.818) 2.743 1.780 ( 0.183 -1.930 3.874) 4.332 1.885 ( -0.007 -1.893 -2.217) 2.915 1.922 ( 3.188 -3.496 5.687) 7.398 1.988 ( 0.162 3.154 -1.079) 3.337 2.117 ( 7.267 3.876 3.140) 8.814 2.349 ( 2.054 -2.003 1.653) 3.311 2.447 ( -3.004 3.151 4.993) 6.624 2.742 ( 3.234 -4.584 -2.194) 6.023 2.978 ( 5.167 -1.444 5.007) 7.339 3.066 ( 2.595 0.342 3.935) 4.726 3.196 ( 0.604 1.319 -2.615) 2.991 3.305 ( 1.174 -3.592 -3.252) 4.985 3.591 ( -7.368 3.048 -7.579) 11.001 3.897 ( 2.313 1.411 -1.009) 2.891 4.155 ( -8.436 0.068 5.549) 10.097 4.549 ( -1.804 1.014 0.684) 2.179 4.741 ( -0.807 0.542 -0.442) 1.068 4.891 ( -1.243 -2.467 2.881) 3.991 4.980 ( 2.553 -0.402 1.781) 3.139 5.074 ( -4.036 -0.023 2.161) 4.579 5.125 ( -0.647 1.010 2.126) 2.441 5.309 ( -2.925 2.097 1.486) 3.894 5.434 ( 2.351 -1.604 -1.666) 3.298 5.606 ( 2.605 -0.410 -3.219) 4.161 6.089 ( -1.278 2.941 1.140) 3.404 6.121 ( -2.523 -2.155 0.149) 3.321 6.352 ( 0.437 -2.154 -0.226) 2.209 6.433 ( 2.447 1.260 0.114) 2.755 6.521 ( 1.698 -0.505 -4.347) 4.694 6.664 ( -2.190 -0.255 -3.702) 4.308 6.759 ( -0.099 0.836 -0.224) 0.871 6.815 ( 1.956 -0.321 -2.316) 3.048 7.543 ( 1.887 -0.450 -2.661) 3.293 7.776 ( -1.808 0.916 -1.630) 2.601 7.837 ( -0.391 -1.231 -1.659) 2.103 7.886 ( 2.385 -0.782 -0.690) 2.602 7.968 ( -1.525 2.824 -1.031) 3.371 8.034 ( -1.160 -1.674 -1.074) 2.302 8.099 ( 2.174 0.157 -0.193) 2.188 8.154 ( -0.647 0.269 -1.392) 1.558 8.217 ( -0.724 0.200 2.871) 2.968 8.341 ( -1.099 0.035 -2.261) 2.514 11.365 ( -0.076 0.052 -0.438) 0.447 11.374 ( 0.982 -0.016 0.012) 0.982 11.397 ( -0.448 -0.305 0.077) 0.547 11.419 ( 1.042 1.270 -0.367) 1.683 11.452 ( 0.618 -1.247 -0.382) 1.443 11.581 ( -0.694 0.675 0.159) 0.981 11.611 ( -0.292 -0.346 0.385) 0.594 11.631 ( 0.703 0.362 0.129) 0.801 11.682 ( -0.422 -0.408 -1.152) 1.293 13.580 ( 0.574 -0.043 2.679) 2.740 13.671 ( -0.225 0.539 2.120) 2.199 13.710 ( 0.822 -0.434 2.119) 2.314 13.762 ( -2.107 0.755 0.061) 2.239 13.874 ( -0.781 -1.301 -0.161) 1.526 13.893 ( 1.407 0.524 0.165) 1.511 13.985 ( -1.059 -0.399 -0.695) 1.328 14.105 ( 0.584 0.487 0.613) 0.976 14.182 ( 2.373 -1.688 -0.245) 2.922 14.361 ( -0.862 1.633 0.126) 1.851 14.542 ( -4.752 -1.122 2.491) 5.482 14.682 ( -0.419 1.875 3.539) 4.027 14.821 ( 2.164 -1.026 1.702) 2.938 15.258 ( -0.752 0.272 4.711) 4.779 15.415 ( -1.000 -0.238 -1.701) 1.988 18.899 ( -0.057 0.029 -0.219) 0.228 18.905 ( 0.099 -0.030 -0.132) 0.168 19.406 ( 0.057 -0.003 0.007) 0.057 21.296 ( -0.608 0.041 -1.513) 1.631 21.442 ( -9.067 -1.448 -2.286) 9.462 21.642 ( 5.854 3.923 1.086) 7.130 21.702 ( 2.387 -0.412 2.433) 3.433 21.740 ( 2.551 1.460 0.890) 3.071 21.915 ( 4.712 -7.128 -0.128) 8.546 22.442 ( -10.225 6.762 -12.909) 17.802 22.949 ( 0.591 -5.013 -0.118) 5.049 23.095 ( 5.694 1.870 -3.652) 7.018 ======================= Grid point 187 (47/54) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 0.000 -0.000 1.916) 1.916 1.451 ( -0.000 -0.000 -3.425) 3.425 1.711 ( -0.000 -0.000 2.818) 2.818 1.775 ( 0.000 -0.000 4.640) 4.640 1.798 ( -0.000 -0.000 -2.379) 2.379 1.980 ( 0.000 -0.000 2.561) 2.561 1.987 ( -0.000 0.000 3.342) 3.342 2.116 ( -0.000 -0.000 0.051) 0.051 2.199 ( 0.000 -0.000 -2.807) 2.807 2.531 ( 0.000 -0.000 6.527) 6.527 2.682 ( -0.000 -0.000 1.533) 1.533 2.914 ( -0.000 -0.000 4.251) 4.251 3.038 ( -0.000 -0.000 4.093) 4.093 3.203 ( -0.000 -0.000 -2.969) 2.969 3.269 ( -0.000 -0.000 -1.593) 1.593 3.753 ( -0.000 0.000 -3.379) 3.379 3.807 ( 0.000 -0.000 -6.909) 6.909 4.246 ( -0.000 -0.000 4.575) 4.575 4.590 ( -0.000 -0.000 1.828) 1.828 4.782 ( 0.000 -0.000 -3.811) 3.811 4.841 ( -0.000 0.000 5.649) 5.649 4.945 ( -0.000 -0.000 2.286) 2.286 5.138 ( 0.000 0.000 2.188) 2.188 5.150 ( -0.000 -0.000 1.209) 1.209 5.356 ( -0.000 0.000 4.866) 4.866 5.380 ( -0.000 -0.000 0.317) 0.317 5.569 ( -0.000 -0.000 -6.502) 6.502 6.129 ( -0.000 -0.000 0.706) 0.706 6.137 ( 0.000 0.000 0.986) 0.986 6.340 ( 0.000 -0.000 -2.281) 2.281 6.401 ( -0.000 -0.000 0.523) 0.523 6.495 ( -0.000 -0.000 -3.889) 3.889 6.705 ( -0.000 -0.000 -1.053) 1.053 6.762 ( -0.000 -0.000 -3.619) 3.619 6.778 ( 0.000 -0.000 -1.081) 1.081 7.523 ( -0.000 -0.000 -2.843) 2.843 7.827 ( 0.000 -0.000 -1.188) 1.188 7.829 ( -0.000 0.000 -1.318) 1.318 7.832 ( 0.000 0.000 -1.420) 1.420 8.018 ( -0.000 0.000 -2.490) 2.490 8.036 ( -0.000 -0.000 0.706) 0.706 8.062 ( 0.000 -0.000 -0.609) 0.609 8.162 ( -0.000 -0.000 -1.489) 1.489 8.228 ( -0.000 -0.000 2.988) 2.988 8.352 ( -0.000 -0.000 -2.162) 2.162 11.364 ( -0.000 -0.000 -0.680) 0.680 11.367 ( -0.000 -0.000 0.315) 0.315 11.407 ( 0.000 0.000 0.213) 0.213 11.413 ( -0.000 -0.000 -0.567) 0.567 11.432 ( -0.000 -0.000 -0.075) 0.075 11.603 ( 0.000 -0.000 0.094) 0.094 11.604 ( -0.000 0.000 0.793) 0.793 11.628 ( -0.000 -0.000 -0.790) 0.790 11.682 ( -0.000 -0.000 -1.015) 1.015 13.573 ( -0.000 -0.000 2.824) 2.824 13.681 ( -0.000 0.000 2.397) 2.397 13.693 ( -0.000 -0.000 1.960) 1.960 13.797 ( -0.000 -0.000 -0.605) 0.605 13.868 ( 0.000 -0.000 0.195) 0.195 13.878 ( -0.000 -0.000 0.075) 0.075 14.002 ( -0.000 -0.000 -0.475) 0.475 14.119 ( -0.000 -0.000 -0.131) 0.131 14.126 ( 0.000 0.000 -0.433) 0.433 14.377 ( -0.000 -0.000 0.650) 0.650 14.584 ( -0.000 -0.000 5.147) 5.147 14.719 ( 0.000 -0.000 -1.153) 1.153 14.773 ( -0.000 -0.000 4.220) 4.220 15.268 ( -0.000 -0.000 4.988) 4.988 15.423 ( -0.000 -0.000 -1.947) 1.947 18.901 ( -0.000 -0.000 -0.142) 0.142 18.903 ( -0.000 -0.000 -0.227) 0.227 19.406 ( -0.000 -0.000 0.005) 0.005 21.305 ( -0.000 -0.000 -1.600) 1.600 21.572 ( 0.000 0.000 1.526) 1.526 21.631 ( 0.000 0.000 1.370) 1.370 21.641 ( -0.000 -0.000 -4.712) 4.712 21.720 ( -0.000 0.000 0.588) 0.588 21.782 ( 0.000 -0.000 0.790) 0.790 22.735 ( -0.000 -0.000 -6.917) 6.917 22.738 ( 0.000 0.000 -7.560) 7.560 23.081 ( -0.000 -0.000 0.225) 0.225 ======================= Grid point 215 (48/54) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 0.000 0.000 -2.758) 2.758 1.622 ( 0.000 0.000 2.758) 2.758 1.934 ( 0.000 -0.000 0.000) 0.000 1.996 ( 0.000 0.000 -4.914) 4.914 1.996 ( 0.000 0.000 4.915) 4.915 2.104 ( 0.000 -0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 -8.784) 8.784 2.456 ( 0.000 0.000 8.784) 8.784 2.538 ( 0.000 0.000 -11.614) 11.614 2.538 ( 0.000 0.000 11.614) 11.614 2.891 ( 0.000 0.000 0.000) 0.000 3.292 ( 0.000 0.000 -1.171) 1.171 3.292 ( 0.000 0.000 1.171) 1.171 3.495 ( 0.000 0.000 -1.318) 1.318 3.495 ( 0.000 0.000 1.318) 1.318 3.549 ( 0.000 0.000 0.000) 0.000 3.926 ( 0.000 0.000 0.000) 0.000 4.527 ( 0.000 0.000 -4.247) 4.247 4.527 ( 0.000 0.000 4.247) 4.247 4.838 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 0.000 -1.997) 1.997 4.892 ( 0.000 0.000 1.997) 1.997 5.054 ( 0.000 0.000 -0.828) 0.828 5.054 ( 0.000 0.000 0.828) 0.828 5.573 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 6.051 ( 0.000 0.000 -3.058) 3.058 6.051 ( 0.000 0.000 3.058) 3.058 6.259 ( -0.000 0.000 0.000) 0.000 6.520 ( 0.000 0.000 -2.499) 2.499 6.520 ( 0.000 0.000 2.499) 2.499 6.536 ( -0.000 0.000 0.000) 0.000 6.784 ( 0.000 0.000 -1.099) 1.099 6.784 ( 0.000 0.000 1.099) 1.099 7.644 ( -0.000 0.000 0.000) 0.000 7.725 ( 0.000 0.000 -0.526) 0.526 7.725 ( 0.000 0.000 0.526) 0.526 7.882 ( 0.000 0.000 0.000) 0.000 8.039 ( 0.000 0.000 -0.929) 0.929 8.039 ( 0.000 0.000 0.929) 0.929 8.110 ( 0.000 0.000 0.000) 0.000 8.186 ( 0.000 0.000 -3.314) 3.314 8.186 ( 0.000 0.000 3.314) 3.314 8.221 ( 0.000 0.000 0.000) 0.000 11.374 ( 0.000 0.000 0.000) 0.000 11.402 ( 0.000 -0.000 -0.450) 0.450 11.402 ( 0.000 0.000 0.450) 0.450 11.494 ( 0.000 0.000 -0.047) 0.047 11.494 ( 0.000 0.000 0.047) 0.047 11.580 ( 0.000 -0.000 0.000) 0.000 11.624 ( 0.000 0.000 -1.202) 1.202 11.624 ( 0.000 0.000 1.202) 1.202 11.651 ( 0.000 0.000 0.000) 0.000 13.647 ( -0.000 0.000 0.000) 0.000 13.673 ( 0.000 0.000 -0.470) 0.470 13.673 ( 0.000 0.000 0.470) 0.470 13.754 ( 0.000 0.000 0.000) 0.000 13.787 ( 0.000 0.000 0.000) 0.000 13.959 ( 0.000 0.000 -1.718) 1.718 13.959 ( 0.000 0.000 1.718) 1.718 14.076 ( 0.000 0.000 -0.236) 0.236 14.076 ( 0.000 0.000 0.236) 0.236 14.451 ( 0.000 0.000 -2.749) 2.749 14.451 ( 0.000 0.000 2.749) 2.749 14.783 ( 0.000 0.000 -4.271) 4.271 14.783 ( 0.000 0.000 4.271) 4.271 15.279 ( 0.000 0.000 -2.923) 2.923 15.279 ( 0.000 0.000 2.923) 2.923 18.896 ( -0.000 0.000 0.000) 0.000 18.909 ( 0.000 0.000 0.000) 0.000 19.411 ( -0.000 0.000 0.000) 0.000 21.259 ( 0.000 0.000 -1.439) 1.439 21.259 ( 0.000 -0.000 1.439) 1.439 21.619 ( 0.000 -0.000 0.000) 0.000 21.895 ( 0.000 0.000 -0.753) 0.753 21.895 ( 0.000 0.000 0.753) 0.753 22.024 ( 0.000 0.000 -1.540) 1.540 22.024 ( 0.000 0.000 1.540) 1.540 22.904 ( 0.000 0.000 0.000) 0.000 23.347 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 217 (49/54) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( -3.778 -2.181 1.863) 4.744 1.620 ( -0.456 -0.263 -0.236) 0.577 1.855 ( -5.405 -3.121 -4.619) 7.764 1.899 ( -2.795 -1.614 0.208) 3.234 1.968 ( -2.607 -1.505 3.980) 4.990 2.139 ( -9.764 -5.637 -0.999) 11.319 2.234 ( -2.674 -1.544 5.866) 6.629 2.372 ( -4.836 -2.792 -9.987) 11.443 2.459 ( -1.202 -0.694 1.511) 2.052 2.503 ( -3.419 -1.974 -6.314) 7.447 2.590 ( 3.486 2.013 9.074) 9.927 3.033 ( 9.424 5.441 -0.018) 10.882 3.224 ( -3.687 -2.129 -1.406) 4.484 3.238 ( -3.702 -2.137 0.976) 4.385 3.383 ( -6.350 -3.666 0.273) 7.338 3.431 ( -3.588 -2.072 0.469) 4.170 3.752 ( 10.685 6.169 1.120) 12.389 3.990 ( 2.959 1.709 -2.830) 4.437 4.515 ( -0.678 -0.391 2.267) 2.399 4.579 ( 5.496 3.173 -0.935) 6.415 4.797 ( -0.522 -0.301 0.149) 0.621 4.942 ( 3.045 1.758 1.326) 3.757 5.025 ( 3.828 2.210 -1.940) 4.828 5.090 ( 3.677 2.123 1.033) 4.369 5.100 ( 4.552 2.628 -0.840) 5.323 5.503 ( -4.932 -2.847 -0.048) 5.695 5.836 ( -5.777 -3.335 -0.561) 6.694 6.045 ( -0.163 -0.094 1.432) 1.445 6.065 ( 0.727 0.420 -0.785) 1.150 6.299 ( 2.793 1.613 0.394) 3.249 6.486 ( -1.224 -0.707 0.970) 1.714 6.544 ( 0.161 0.093 -1.003) 1.020 6.562 ( 0.660 0.381 -0.236) 0.798 6.783 ( -0.172 -0.099 -0.112) 0.228 6.807 ( 1.544 0.891 0.026) 1.783 7.605 ( -2.569 -1.483 0.438) 2.999 7.727 ( 0.273 0.158 -0.565) 0.647 7.748 ( 1.619 0.935 0.275) 1.890 7.895 ( 0.794 0.458 0.098) 0.922 8.012 ( -1.727 -0.997 0.030) 1.994 8.018 ( -1.439 -0.831 -0.143) 1.668 8.113 ( 0.382 0.220 0.029) 0.442 8.172 ( -1.078 -0.623 -0.579) 1.374 8.214 ( 1.876 1.083 1.258) 2.505 8.236 ( 1.059 0.612 -0.821) 1.473 11.366 ( -0.482 -0.278 0.015) 0.557 11.399 ( -0.252 -0.146 -0.262) 0.392 11.402 ( -0.034 -0.020 0.371) 0.373 11.475 ( -1.718 -0.992 -0.031) 1.984 11.489 ( -0.491 -0.283 -0.253) 0.621 11.565 ( -0.315 -0.182 0.152) 0.395 11.612 ( -0.574 -0.331 0.094) 0.670 11.639 ( 0.679 0.392 0.504) 0.931 11.658 ( 0.331 0.191 -0.608) 0.718 13.634 ( -0.682 -0.394 -0.065) 0.790 13.686 ( 0.653 0.377 -0.463) 0.884 13.702 ( 1.545 0.892 0.369) 1.821 13.766 ( -1.185 -0.684 0.069) 1.370 13.774 ( 2.016 1.164 0.233) 2.340 13.944 ( -0.962 -0.555 -0.432) 1.192 13.954 ( -0.313 -0.181 0.611) 0.710 14.093 ( 1.172 0.676 0.952) 1.654 14.156 ( 5.010 2.893 -1.025) 5.875 14.418 ( -2.290 -1.322 -2.917) 3.937 14.421 ( -1.451 -0.838 2.692) 3.171 14.787 ( -0.108 -0.062 -1.607) 1.612 14.802 ( 1.317 0.760 1.616) 2.219 15.289 ( 0.737 0.425 -0.349) 0.919 15.305 ( 1.946 1.123 0.341) 2.273 18.896 ( -0.008 -0.004 -0.001) 0.009 18.908 ( -0.062 -0.036 -0.003) 0.072 19.410 ( -0.089 -0.051 -0.002) 0.103 21.252 ( 0.240 0.139 -0.325) 0.427 21.262 ( 0.190 0.110 0.659) 0.695 21.688 ( 4.436 2.561 -0.265) 5.129 21.863 ( -3.045 -1.758 3.738) 5.132 21.905 ( 0.686 0.396 -3.194) 3.291 21.973 ( -3.099 -1.789 -3.268) 4.846 22.026 ( 0.192 0.111 2.555) 2.565 22.935 ( 2.419 1.396 0.176) 2.798 23.279 ( -5.211 -3.008 -0.059) 6.017 ======================= Grid point 219 (50/54) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( -6.083 -3.512 4.919) 8.575 1.543 ( -6.693 -3.864 -0.034) 7.728 1.727 ( -4.132 -2.386 -7.172) 8.614 1.834 ( -0.545 -0.315 1.440) 1.572 1.850 ( -2.088 -1.206 1.520) 2.851 1.932 ( -3.286 -1.897 3.665) 5.275 2.194 ( -7.083 -4.089 -3.631) 8.948 2.272 ( -1.028 -0.593 -0.886) 1.481 2.394 ( -3.409 -1.968 -3.363) 5.177 2.449 ( 0.294 0.170 -2.130) 2.157 2.683 ( 3.606 2.082 6.109) 7.393 3.131 ( -3.332 -1.924 -2.179) 4.422 3.146 ( -2.775 -1.602 2.403) 4.006 3.207 ( -2.852 -1.647 1.620) 3.671 3.288 ( 2.787 1.609 -2.433) 4.034 3.360 ( 0.790 0.456 1.764) 1.986 3.904 ( -0.145 -0.084 0.451) 0.481 4.115 ( 7.955 4.593 -3.683) 9.897 4.506 ( -0.051 -0.030 1.781) 1.782 4.724 ( 2.564 1.480 0.209) 2.968 4.854 ( 6.208 3.584 0.749) 7.208 5.000 ( 1.125 0.650 0.813) 1.533 5.064 ( 0.795 0.459 0.752) 1.187 5.158 ( 2.135 1.233 0.630) 2.545 5.252 ( 3.652 2.108 -5.364) 6.823 5.403 ( -0.938 -0.542 2.577) 2.796 5.686 ( -5.941 -3.430 -1.703) 7.068 6.043 ( -0.194 -0.112 2.665) 2.675 6.105 ( 2.534 1.463 -1.382) 3.236 6.360 ( 1.464 0.845 1.607) 2.333 6.477 ( 0.116 0.067 -0.113) 0.175 6.493 ( -3.579 -2.066 -0.507) 4.163 6.579 ( 1.469 0.848 0.216) 1.710 6.770 ( -0.961 -0.555 -0.265) 1.141 6.825 ( -0.431 -0.249 -0.746) 0.897 7.544 ( -1.917 -1.107 0.853) 2.372 7.739 ( 0.578 0.334 -0.797) 1.040 7.800 ( 2.376 1.372 0.511) 2.790 7.896 ( -0.783 -0.452 0.569) 1.068 7.964 ( -2.282 -1.317 -1.000) 2.818 8.009 ( 1.320 0.762 0.256) 1.545 8.126 ( 0.415 0.240 0.119) 0.494 8.135 ( -1.747 -1.009 -0.474) 2.073 8.258 ( 1.130 0.652 3.000) 3.272 8.268 ( 1.551 0.895 -2.955) 3.456 11.356 ( -0.252 -0.145 0.029) 0.292 11.388 ( -0.664 -0.384 0.025) 0.768 11.400 ( -0.036 -0.021 0.412) 0.414 11.426 ( -1.557 -0.899 -0.156) 1.805 11.471 ( -0.745 -0.430 -0.575) 1.035 11.569 ( 0.314 0.181 0.124) 0.383 11.606 ( 0.091 0.052 0.392) 0.406 11.648 ( 0.034 0.020 1.109) 1.110 11.666 ( 0.314 0.181 -1.400) 1.446 13.616 ( -0.656 -0.379 -0.043) 0.758 13.687 ( -0.358 -0.207 -0.412) 0.583 13.739 ( 1.083 0.625 0.084) 1.253 13.744 ( -0.312 -0.180 -0.116) 0.378 13.842 ( 2.509 1.448 0.870) 3.025 13.918 ( -1.157 -0.668 -0.143) 1.343 13.957 ( 0.960 0.554 0.643) 1.282 14.116 ( 0.229 0.132 0.526) 0.589 14.219 ( -0.673 -0.389 0.620) 0.995 14.361 ( -1.791 -1.034 -2.326) 3.113 14.469 ( 5.781 3.338 0.430) 6.689 14.757 ( -2.572 -1.485 -1.234) 3.216 14.836 ( 1.119 0.646 1.197) 1.761 15.309 ( 0.670 0.387 -0.311) 0.834 15.359 ( 1.966 1.135 0.281) 2.288 18.896 ( 0.017 0.010 -0.002) 0.020 18.906 ( -0.100 -0.058 -0.008) 0.116 19.408 ( -0.090 -0.052 -0.004) 0.104 21.266 ( 0.179 0.104 0.883) 0.907 21.312 ( 4.852 2.801 -0.051) 5.603 21.704 ( -5.184 -2.993 2.320) 6.419 21.747 ( -5.183 -2.992 -0.697) 6.025 21.916 ( 0.878 0.507 -5.748) 5.837 21.980 ( 2.732 1.578 2.649) 4.120 22.050 ( 2.880 1.663 0.278) 3.337 23.007 ( 2.726 1.574 1.485) 3.481 23.114 ( -6.970 -4.024 -1.066) 8.119 ======================= Grid point 221 (51/54) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.000 0.000 0.000) 0.000 1.485 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.836 ( -0.000 -0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 3.077 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 4.236 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.742 ( 0.000 0.000 0.000) 0.000 4.972 ( 0.000 0.000 0.000) 0.000 5.002 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.282 ( -0.000 -0.000 0.000) 0.000 5.434 ( 0.000 0.000 0.000) 0.000 5.585 ( 0.000 0.000 0.000) 0.000 6.039 ( 0.000 0.000 0.000) 0.000 6.152 ( 0.000 0.000 0.000) 0.000 6.377 ( 0.000 0.000 0.000) 0.000 6.428 ( 0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 6.622 ( 0.000 0.000 0.000) 0.000 6.744 ( 0.000 0.000 0.000) 0.000 6.812 ( 0.000 0.000 0.000) 0.000 7.520 ( 0.000 0.000 0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 7.839 ( 0.000 0.000 0.000) 0.000 7.891 ( 0.000 0.000 0.000) 0.000 7.916 ( 0.000 0.000 0.000) 0.000 8.044 ( 0.000 0.000 0.000) 0.000 8.097 ( 0.000 0.000 0.000) 0.000 8.134 ( 0.000 0.000 0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.292 ( 0.000 0.000 0.000) 0.000 11.353 ( 0.000 0.000 0.000) 0.000 11.375 ( 0.000 0.000 0.000) 0.000 11.402 ( 0.000 0.000 0.000) 0.000 11.407 ( 0.000 0.000 0.000) 0.000 11.460 ( 0.000 0.000 0.000) 0.000 11.573 ( 0.000 0.000 0.000) 0.000 11.610 ( 0.000 0.000 0.000) 0.000 11.647 ( 0.000 0.000 0.000) 0.000 11.671 ( 0.000 0.000 -0.000) 0.000 13.607 ( 0.000 0.000 0.000) 0.000 13.681 ( 0.000 0.000 0.000) 0.000 13.737 ( 0.000 0.000 0.000) 0.000 13.758 ( 0.000 0.000 0.000) 0.000 13.882 ( -0.000 -0.000 0.000) 0.000 13.891 ( 0.000 0.000 0.000) 0.000 13.983 ( 0.000 0.000 0.000) 0.000 14.108 ( 0.000 0.000 0.000) 0.000 14.199 ( 0.000 0.000 0.000) 0.000 14.340 ( 0.000 0.000 0.000) 0.000 14.599 ( 0.000 0.000 0.000) 0.000 14.681 ( 0.000 0.000 0.000) 0.000 14.851 ( 0.000 0.000 0.000) 0.000 15.318 ( 0.000 0.000 0.000) 0.000 15.386 ( 0.000 0.000 0.000) 0.000 18.896 ( 0.000 0.000 0.000) 0.000 18.904 ( 0.000 0.000 0.000) 0.000 19.406 ( 0.000 0.000 0.000) 0.000 21.268 ( 0.000 0.000 0.000) 0.000 21.457 ( -0.000 -0.000 0.000) 0.000 21.537 ( 0.000 0.000 0.000) 0.000 21.679 ( 0.000 0.000 0.000) 0.000 21.930 ( 0.000 0.000 -0.000) 0.000 22.004 ( 0.000 0.000 0.000) 0.000 22.128 ( 0.000 0.000 0.000) 0.000 23.000 ( 0.000 0.000 0.000) 0.000 23.052 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 231 (52/54) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( -2.244 -3.886 0.000) 4.487 1.595 ( -2.346 -4.063 0.000) 4.692 1.798 ( -0.582 -1.008 0.000) 1.164 1.826 ( -5.939 -10.286 -0.000) 11.878 1.860 ( -1.169 -2.024 0.000) 2.337 2.012 ( -2.176 -3.769 0.000) 4.353 2.104 ( -3.841 -6.654 0.000) 7.683 2.348 ( -3.656 -6.332 0.000) 7.312 2.361 ( -0.270 -0.469 0.000) 0.541 2.553 ( -0.186 -0.322 0.000) 0.372 2.596 ( 1.602 2.774 0.000) 3.203 3.148 ( -3.261 -5.649 0.000) 6.522 3.167 ( -1.251 -2.167 -0.000) 2.502 3.214 ( 4.211 7.294 0.000) 8.423 3.298 ( -3.200 -5.543 0.000) 6.400 3.340 ( -0.114 -0.198 0.000) 0.229 3.984 ( -1.308 -2.265 0.000) 2.615 3.987 ( 7.132 12.353 -0.000) 14.265 4.524 ( 0.652 1.130 0.000) 1.304 4.693 ( 2.627 4.550 0.000) 5.253 4.811 ( 2.381 4.124 0.000) 4.762 4.995 ( 0.966 1.674 0.000) 1.933 5.047 ( 0.109 0.189 0.000) 0.218 5.158 ( 1.596 2.764 0.000) 3.192 5.219 ( 4.058 7.028 0.000) 8.116 5.415 ( -2.151 -3.725 0.000) 4.301 5.723 ( -3.765 -6.522 0.000) 7.531 6.053 ( 0.728 1.262 0.000) 1.457 6.089 ( 0.926 1.604 0.000) 1.852 6.340 ( 0.694 1.202 0.000) 1.388 6.479 ( 0.176 0.306 0.000) 0.353 6.517 ( -1.634 -2.830 0.000) 3.268 6.569 ( 0.368 0.637 0.000) 0.736 6.782 ( -0.096 -0.165 0.000) 0.191 6.820 ( -0.217 -0.375 0.000) 0.434 7.556 ( -1.505 -2.606 0.000) 3.009 7.736 ( 0.519 0.899 0.000) 1.039 7.783 ( 1.081 1.872 0.000) 2.161 7.905 ( -0.101 -0.175 0.000) 0.203 7.982 ( -0.686 -1.189 0.000) 1.373 7.995 ( -0.323 -0.559 0.000) 0.645 8.125 ( 0.445 0.771 0.000) 0.890 8.145 ( -1.040 -1.802 0.000) 2.080 8.250 ( 1.112 1.926 0.000) 2.224 8.258 ( 0.735 1.272 -0.000) 1.469 11.359 ( -0.145 -0.252 0.000) 0.291 11.390 ( -0.448 -0.775 0.000) 0.895 11.400 ( -0.060 -0.104 0.000) 0.120 11.451 ( -0.856 -1.482 0.000) 1.711 11.462 ( -0.690 -1.195 0.000) 1.380 11.577 ( 0.569 0.986 0.000) 1.139 11.599 ( -0.262 -0.454 0.000) 0.525 11.655 ( 0.397 0.687 -0.000) 0.793 11.656 ( -0.221 -0.382 0.000) 0.442 13.621 ( -0.432 -0.748 0.000) 0.863 13.703 ( -0.075 -0.130 0.000) 0.150 13.719 ( 0.911 1.578 0.000) 1.822 13.747 ( -0.407 -0.705 0.000) 0.814 13.823 ( 1.601 2.773 0.000) 3.202 13.927 ( -0.690 -1.196 0.000) 1.381 13.946 ( 0.102 0.177 0.000) 0.204 14.117 ( 0.486 0.841 0.000) 0.972 14.214 ( 0.133 0.231 0.000) 0.267 14.385 ( -0.800 -1.386 0.000) 1.600 14.429 ( 2.187 3.789 0.000) 4.375 14.781 ( -0.620 -1.074 0.000) 1.241 14.820 ( 0.424 0.734 0.000) 0.848 15.309 ( 0.676 1.171 0.000) 1.352 15.341 ( 1.096 1.898 -0.000) 2.191 18.896 ( 0.013 0.022 0.000) 0.025 18.906 ( -0.067 -0.116 0.000) 0.134 19.408 ( -0.061 -0.105 0.000) 0.121 21.270 ( 0.295 0.511 0.000) 0.590 21.281 ( 1.952 3.380 0.000) 3.903 21.753 ( 0.949 1.644 0.000) 1.899 21.812 ( -2.526 -4.376 0.000) 5.053 21.864 ( -1.838 -3.184 -0.000) 3.676 21.881 ( -2.737 -4.741 0.000) 5.475 22.113 ( 4.638 8.033 0.000) 9.276 22.992 ( 2.025 3.507 0.000) 4.049 23.153 ( -4.815 -8.341 -0.000) 9.631 ======================= Grid point 233 (53/54) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -7.917 -2.586 1.484) 8.459 1.468 ( 0.611 -3.278 -0.343) 3.352 1.721 ( -1.267 0.833 -1.427) 2.082 1.811 ( 1.928 -0.993 0.497) 2.225 1.846 ( -0.162 -0.574 1.225) 1.362 1.946 ( -0.970 3.044 1.915) 3.725 2.027 ( 0.890 -6.221 -3.892) 7.391 2.157 ( -6.695 -5.492 0.163) 8.661 2.356 ( 4.346 -8.397 0.211) 9.457 2.527 ( -4.652 7.105 -1.698) 8.660 2.683 ( 4.239 -1.129 1.894) 4.778 3.036 ( -1.043 -5.214 0.383) 5.331 3.137 ( -0.912 0.606 0.505) 1.206 3.184 ( -3.173 -0.564 0.176) 3.228 3.244 ( 0.952 -3.826 -1.184) 4.117 3.491 ( 2.794 9.971 0.852) 10.390 3.889 ( -2.564 -4.392 -0.558) 5.117 4.212 ( 3.844 5.386 -0.502) 6.636 4.559 ( -0.637 4.502 0.284) 4.556 4.726 ( 0.696 -0.589 0.176) 0.929 4.936 ( 3.450 1.542 -0.103) 3.780 4.982 ( -1.108 -1.651 0.859) 2.166 5.096 ( 3.558 2.168 0.575) 4.206 5.165 ( -2.357 0.524 -1.034) 2.626 5.333 ( 0.189 4.679 -2.296) 5.216 5.405 ( 2.730 0.662 2.459) 3.733 5.577 ( -3.303 -6.335 -0.927) 7.204 6.081 ( -1.126 3.508 1.080) 3.839 6.134 ( 1.883 0.905 -0.741) 2.217 6.348 ( 1.124 -1.788 0.504) 2.171 6.443 ( -2.147 -1.933 -0.141) 2.892 6.466 ( -0.562 -1.637 -0.017) 1.731 6.624 ( 2.072 3.584 0.303) 4.151 6.760 ( -2.061 -0.662 -0.307) 2.186 6.796 ( 0.341 -2.199 -0.241) 2.238 7.512 ( -0.426 -1.554 0.220) 1.626 7.761 ( 0.086 1.832 -0.245) 1.850 7.818 ( 1.311 0.087 0.230) 1.334 7.877 ( -0.531 -2.178 0.179) 2.249 7.959 ( -1.894 1.709 -0.383) 2.580 8.023 ( 2.290 0.655 0.173) 2.388 8.099 ( -1.365 -2.118 -0.136) 2.524 8.139 ( 0.057 0.653 0.007) 0.655 8.278 ( 0.053 1.099 0.943) 1.449 8.288 ( 0.800 0.743 -0.962) 1.456 11.356 ( -0.144 0.181 0.018) 0.232 11.371 ( -0.236 -0.925 -0.007) 0.955 11.402 ( 0.310 0.250 0.133) 0.420 11.420 ( -1.369 0.040 0.081) 1.372 11.448 ( 0.466 -1.354 -0.283) 1.460 11.586 ( -0.614 1.086 -0.158) 1.257 11.607 ( 0.774 0.234 0.361) 0.886 11.641 ( -0.285 -0.951 0.173) 1.008 11.668 ( 0.309 0.110 -0.330) 0.465 13.607 ( -0.217 -0.371 0.015) 0.430 13.693 ( -0.776 0.534 -0.226) 0.968 13.729 ( 0.287 -0.895 0.144) 0.951 13.764 ( 0.517 1.512 -0.146) 1.604 13.868 ( 1.167 0.658 0.478) 1.423 13.897 ( -0.954 -1.268 -0.200) 1.599 13.975 ( 1.408 1.364 0.335) 1.988 14.113 ( -0.830 -0.460 -0.181) 0.966 14.177 ( -0.324 -3.028 0.299) 3.060 14.367 ( -1.005 1.166 -0.425) 1.597 14.567 ( 4.773 5.368 0.010) 7.183 14.724 ( -3.647 -1.622 -0.470) 4.019 14.833 ( 0.950 -0.886 0.397) 1.359 15.330 ( -0.153 1.433 -0.111) 1.445 15.374 ( 1.015 0.081 0.100) 1.023 18.897 ( 0.010 0.087 -0.001) 0.088 18.903 ( -0.039 -0.145 -0.003) 0.150 19.406 ( -0.029 -0.055 -0.001) 0.062 21.278 ( -0.211 0.824 0.225) 0.879 21.415 ( 5.930 7.029 -0.006) 9.196 21.643 ( -9.705 -2.335 2.091) 10.199 21.708 ( -3.695 -1.203 -1.586) 4.197 21.827 ( 4.803 -6.455 -5.671) 9.843 21.849 ( 3.481 -7.557 4.944) 9.678 22.320 ( 0.308 16.022 -0.183) 16.026 22.958 ( -2.792 -10.324 0.726) 10.719 23.058 ( 0.850 2.333 -0.522) 2.538 ======================= Grid point 245 (54/54) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.01e-04 2.01e-04 2.01e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -1.068 -2.137 -1.821) 3.004 1.390 ( 1.068 2.137 1.821) 3.004 1.755 ( -0.905 -1.810 -1.354) 2.435 1.755 ( 0.905 1.810 1.354) 2.435 1.826 ( -0.000 -0.000 0.000) 0.000 2.000 ( -0.000 -0.000 0.000) 0.000 2.070 ( -0.831 -1.661 -3.463) 3.930 2.070 ( 0.831 1.661 3.463) 3.930 2.169 ( -0.000 -0.000 0.000) 0.000 2.643 ( -0.689 -1.378 -3.905) 4.198 2.643 ( 0.689 1.378 3.905) 4.198 2.967 ( -0.000 -0.000 0.000) 0.000 3.163 ( -0.000 0.000 0.000) 0.000 3.180 ( -0.028 -0.055 -7.499) 7.499 3.180 ( 0.028 0.055 7.499) 7.499 3.718 ( -4.518 -9.036 -0.121) 10.104 3.718 ( 4.518 9.036 0.121) 10.104 4.287 ( -0.000 -0.000 0.000) 0.000 4.635 ( -0.000 -0.000 0.000) 0.000 4.719 ( -0.000 -0.000 0.000) 0.000 4.936 ( -0.019 -0.037 -3.198) 3.198 4.936 ( 0.019 0.037 3.198) 3.198 5.161 ( -0.781 -1.562 -0.033) 1.747 5.161 ( 0.781 1.562 0.033) 1.747 5.412 ( -0.000 -0.000 0.000) 0.000 5.442 ( -1.315 -2.629 -4.579) 5.441 5.442 ( 1.315 2.629 4.579) 5.441 6.141 ( -0.045 -0.090 -0.390) 0.403 6.141 ( 0.045 0.090 0.390) 0.403 6.313 ( -0.000 -0.000 0.000) 0.000 6.431 ( -0.104 -0.209 -2.335) 2.347 6.431 ( 0.104 0.209 2.335) 2.347 6.711 ( -1.520 -3.041 -0.724) 3.476 6.711 ( 1.520 3.041 0.724) 3.476 6.769 ( -0.000 -0.000 0.000) 0.000 7.492 ( -0.000 -0.000 0.000) 0.000 7.815 ( -0.000 0.000 0.000) 0.000 7.816 ( -0.053 -0.106 -0.085) 0.145 7.816 ( 0.053 0.106 0.085) 0.145 7.992 ( 0.000 -0.000 0.000) 0.000 8.049 ( -0.870 -1.740 -0.239) 1.960 8.049 ( 0.870 1.740 0.239) 1.960 8.147 ( -0.000 -0.000 0.000) 0.000 8.295 ( -0.005 -0.009 -3.418) 3.418 8.295 ( 0.005 0.009 3.418) 3.419 11.360 ( -0.002 -0.004 -0.300) 0.300 11.360 ( 0.002 0.004 0.300) 0.300 11.409 ( -0.000 0.000 0.000) 0.000 11.424 ( -0.119 -0.238 -0.726) 0.773 11.424 ( 0.119 0.238 0.726) 0.773 11.611 ( -0.059 -0.117 -0.709) 0.721 11.611 ( 0.059 0.117 0.709) 0.721 11.615 ( 0.000 -0.000 0.000) 0.000 11.669 ( -0.000 -0.000 0.000) 0.000 13.603 ( -0.000 -0.000 0.000) 0.000 13.708 ( -0.339 -0.677 -0.183) 0.779 13.708 ( 0.339 0.677 0.183) 0.779 13.788 ( -0.000 -0.000 0.000) 0.000 13.875 ( -0.119 -0.237 -0.245) 0.361 13.875 ( 0.119 0.237 0.245) 0.361 13.998 ( -0.000 -0.000 0.000) 0.000 14.120 ( -0.727 -1.453 -0.030) 1.625 14.120 ( 0.727 1.453 0.030) 1.625 14.384 ( -0.000 -0.000 0.000) 0.000 14.672 ( -1.013 -2.025 -2.805) 3.605 14.672 ( 1.013 2.025 2.805) 3.605 14.816 ( -0.000 -0.000 0.000) 0.000 15.361 ( -0.119 -0.238 -4.049) 4.058 15.361 ( 0.119 0.238 4.049) 4.058 18.900 ( -0.066 -0.131 -0.024) 0.148 18.900 ( 0.066 0.131 0.024) 0.148 19.406 ( -0.000 -0.000 0.000) 0.000 21.289 ( -0.000 -0.000 0.000) 0.000 21.587 ( 0.000 0.000 0.000) 0.000 21.621 ( -1.432 -2.864 -1.735) 3.642 21.621 ( 1.432 2.864 1.735) 3.642 21.744 ( -0.094 -0.187 -2.863) 2.870 21.744 ( 0.094 0.187 2.863) 2.870 22.672 ( -6.964 -13.928 -0.000) 15.572 22.672 ( 6.964 13.928 0.000) 15.572 23.088 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/29160 10.0 104.752 104.752 166.472 -0.000 -0.000 0.000 3/29160 20.0 20.435 20.435 38.853 -0.000 -0.000 0.000 3/29160 30.0 9.350 9.350 17.601 -0.000 -0.000 0.000 3/29160 40.0 5.622 5.622 10.170 -0.000 -0.000 0.000 3/29160 50.0 3.852 3.852 6.725 -0.000 -0.000 0.000 3/29160 60.0 2.865 2.865 4.873 -0.000 -0.000 0.000 3/29160 70.0 2.257 2.257 3.768 -0.000 -0.000 0.000 3/29160 80.0 1.853 1.853 3.054 -0.000 -0.000 0.000 3/29160 90.0 1.569 1.569 2.563 -0.000 -0.000 0.000 3/29160 100.0 1.361 1.361 2.208 -0.000 -0.000 0.000 3/29160 110.0 1.202 1.202 1.942 -0.000 -0.000 0.000 3/29160 120.0 1.077 1.077 1.736 -0.000 -0.000 0.000 3/29160 130.0 0.977 0.977 1.572 -0.000 -0.000 0.000 3/29160 140.0 0.895 0.895 1.440 -0.000 -0.000 0.000 3/29160 150.0 0.826 0.826 1.330 -0.000 -0.000 0.000 3/29160 160.0 0.768 0.768 1.239 -0.000 -0.000 0.000 3/29160 170.0 0.719 0.719 1.161 -0.000 -0.000 0.000 3/29160 180.0 0.676 0.676 1.095 -0.000 -0.000 0.000 3/29160 190.0 0.639 0.639 1.037 -0.000 -0.000 0.000 3/29160 200.0 0.607 0.607 0.987 -0.000 -0.000 0.000 3/29160 210.0 0.578 0.578 0.943 -0.000 -0.000 0.000 3/29160 220.0 0.552 0.552 0.904 -0.000 -0.000 0.000 3/29160 230.0 0.529 0.529 0.869 -0.000 -0.000 0.000 3/29160 240.0 0.508 0.508 0.837 -0.000 -0.000 0.000 3/29160 250.0 0.489 0.489 0.808 -0.000 -0.000 0.000 3/29160 260.0 0.471 0.471 0.782 -0.000 -0.000 0.000 3/29160 270.0 0.455 0.455 0.757 -0.000 -0.000 0.000 3/29160 280.0 0.440 0.440 0.735 -0.000 -0.000 0.000 3/29160 290.0 0.426 0.426 0.714 -0.000 -0.000 0.000 3/29160 300.0 0.414 0.414 0.695 -0.000 -0.000 0.000 3/29160 310.0 0.402 0.402 0.677 -0.000 -0.000 0.000 3/29160 320.0 0.390 0.390 0.660 -0.000 -0.000 0.000 3/29160 330.0 0.380 0.380 0.644 -0.000 -0.000 0.000 3/29160 340.0 0.370 0.370 0.629 -0.000 -0.000 0.000 3/29160 350.0 0.361 0.361 0.614 -0.000 -0.000 0.000 3/29160 360.0 0.352 0.352 0.601 -0.000 -0.000 0.000 3/29160 370.0 0.344 0.344 0.588 -0.000 -0.000 0.000 3/29160 380.0 0.336 0.336 0.575 -0.000 -0.000 0.000 3/29160 390.0 0.328 0.328 0.563 -0.000 -0.000 0.000 3/29160 400.0 0.321 0.321 0.552 -0.000 -0.000 0.000 3/29160 410.0 0.314 0.314 0.541 -0.000 -0.000 0.000 3/29160 420.0 0.307 0.307 0.531 -0.000 -0.000 0.000 3/29160 430.0 0.301 0.301 0.521 -0.000 -0.000 0.000 3/29160 440.0 0.295 0.295 0.511 -0.000 -0.000 0.000 3/29160 450.0 0.289 0.289 0.502 -0.000 -0.000 0.000 3/29160 460.0 0.284 0.284 0.493 -0.000 -0.000 0.000 3/29160 470.0 0.278 0.278 0.484 -0.000 -0.000 0.000 3/29160 480.0 0.273 0.273 0.476 -0.000 -0.000 0.000 3/29160 490.0 0.268 0.268 0.468 -0.000 -0.000 0.000 3/29160 500.0 0.263 0.263 0.460 -0.000 -0.000 0.000 3/29160 510.0 0.259 0.259 0.452 -0.000 -0.000 0.000 3/29160 520.0 0.254 0.254 0.445 -0.000 -0.000 0.000 3/29160 530.0 0.250 0.250 0.438 -0.000 -0.000 0.000 3/29160 540.0 0.246 0.246 0.431 -0.000 -0.000 0.000 3/29160 550.0 0.242 0.242 0.425 -0.000 -0.000 0.000 3/29160 560.0 0.238 0.238 0.418 -0.000 -0.000 0.000 3/29160 570.0 0.234 0.234 0.412 -0.000 -0.000 0.000 3/29160 580.0 0.230 0.230 0.406 -0.000 -0.000 0.000 3/29160 590.0 0.227 0.227 0.400 -0.000 -0.000 0.000 3/29160 600.0 0.223 0.223 0.394 -0.000 -0.000 0.000 3/29160 610.0 0.220 0.220 0.388 -0.000 -0.000 0.000 3/29160 620.0 0.217 0.217 0.383 -0.000 -0.000 0.000 3/29160 630.0 0.214 0.214 0.378 -0.000 -0.000 0.000 3/29160 640.0 0.211 0.211 0.373 -0.000 -0.000 0.000 3/29160 650.0 0.208 0.208 0.368 -0.000 -0.000 0.000 3/29160 660.0 0.205 0.205 0.363 -0.000 -0.000 0.000 3/29160 670.0 0.202 0.202 0.358 -0.000 -0.000 0.000 3/29160 680.0 0.199 0.199 0.353 -0.000 -0.000 0.000 3/29160 690.0 0.196 0.196 0.349 -0.000 -0.000 0.000 3/29160 700.0 0.194 0.194 0.344 -0.000 -0.000 0.000 3/29160 710.0 0.191 0.191 0.340 -0.000 -0.000 0.000 3/29160 720.0 0.189 0.189 0.336 -0.000 -0.000 0.000 3/29160 730.0 0.186 0.186 0.332 -0.000 -0.000 0.000 3/29160 740.0 0.184 0.184 0.328 -0.000 -0.000 0.000 3/29160 750.0 0.182 0.182 0.324 -0.000 -0.000 0.000 3/29160 760.0 0.180 0.180 0.320 -0.000 -0.000 0.000 3/29160 770.0 0.177 0.177 0.316 -0.000 -0.000 0.000 3/29160 780.0 0.175 0.175 0.312 -0.000 -0.000 0.000 3/29160 790.0 0.173 0.173 0.309 -0.000 -0.000 0.000 3/29160 800.0 0.171 0.171 0.305 -0.000 -0.000 0.000 3/29160 810.0 0.169 0.169 0.302 -0.000 -0.000 0.000 3/29160 820.0 0.167 0.167 0.299 -0.000 -0.000 0.000 3/29160 830.0 0.165 0.165 0.295 -0.000 -0.000 0.000 3/29160 840.0 0.164 0.164 0.292 -0.000 -0.000 0.000 3/29160 850.0 0.162 0.162 0.289 -0.000 -0.000 0.000 3/29160 860.0 0.160 0.160 0.286 -0.000 -0.000 0.000 3/29160 870.0 0.158 0.158 0.283 -0.000 -0.000 0.000 3/29160 880.0 0.157 0.157 0.280 -0.000 -0.000 0.000 3/29160 890.0 0.155 0.155 0.277 -0.000 -0.000 0.000 3/29160 900.0 0.153 0.153 0.274 -0.000 -0.000 0.000 3/29160 910.0 0.152 0.152 0.271 -0.000 -0.000 0.000 3/29160 920.0 0.150 0.150 0.269 -0.000 -0.000 0.000 3/29160 930.0 0.149 0.149 0.266 -0.000 -0.000 0.000 3/29160 940.0 0.147 0.147 0.263 -0.000 -0.000 0.000 3/29160 950.0 0.146 0.146 0.261 -0.000 -0.000 0.000 3/29160 960.0 0.144 0.144 0.258 -0.000 -0.000 0.000 3/29160 970.0 0.143 0.143 0.256 -0.000 -0.000 0.000 3/29160 980.0 0.141 0.141 0.253 -0.000 -0.000 0.000 3/29160 990.0 0.140 0.140 0.251 -0.000 -0.000 0.000 3/29160 1000.0 0.139 0.139 0.249 -0.000 -0.000 0.000 3/29160 Thermal conductivity related properties were written into "kappa-m6610.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:49:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|