----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:44:19]------------------------- 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 8.397542070397588 0.000000000000000 0.000000000000000 b -4.198771035198794 7.272484762312882 0.000000000000000 c 0.000000000000000 0.000000000000000 4.586405950000000 Atomic positions (fractional): *1 Li 0.70163801905750 0.00000000000000 0.50000000000000 6.941 *2 Li 0.00000000000000 0.36667165707388 0.00000000000000 6.941 3 Li 0.63332834292612 0.63332834292612 0.00000000000000 6.941 4 Li 0.36667165707388 0.00000000000000 0.00000000000000 6.941 5 Li 0.29836198094250 0.29836198094250 0.50000000000000 6.941 6 Li 0.00000000000000 0.70163801905750 0.50000000000000 6.941 *7 F 0.89041538077602 0.79389298700585 0.77814786898252 18.998 8 F 0.20610701299415 0.09652239377017 0.77814786898252 18.998 9 F 0.90347760622983 0.10958461922398 0.77814786898252 18.998 *10 F 0.23731640504443 0.77697042914353 0.71320408648707 18.998 11 F 0.53965402409910 0.76268359495557 0.71320408648707 18.998 12 F 0.22302957085647 0.46034597590090 0.71320408648707 18.998 13 F 0.46034597590090 0.22302957085647 0.28679591351293 18.998 14 F 0.77697042914353 0.23731640504443 0.28679591351293 18.998 15 F 0.76268359495557 0.53965402409910 0.28679591351293 18.998 *16 F 0.87199723587513 0.45126741136017 0.73316123607866 18.998 17 F 0.57927017548504 0.12800276412487 0.73316123607866 18.998 18 F 0.54873258863983 0.42072982451496 0.73316123607866 18.998 19 F 0.42072982451496 0.54873258863983 0.26683876392134 18.998 20 F 0.45126741136017 0.87199723587513 0.26683876392134 18.998 21 F 0.12800276412487 0.57927017548504 0.26683876392134 18.998 22 F 0.10958461922398 0.90347760622983 0.22185213101748 18.998 23 F 0.79389298700585 0.89041538077602 0.22185213101748 18.998 24 F 0.09652239377017 0.20610701299415 0.22185213101748 18.998 *25 Ge 0.33333333333333 0.66666666666667 0.49038273661706 72.640 26 Ge 0.66666666666667 0.33333333333333 0.50961726338294 72.640 *27 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.397542070397588 0.000000000000000 0.000000000000000 b -4.198771035198794 7.272484762312882 0.000000000000000 c 0.000000000000000 0.000000000000000 4.586405950000000 Atomic positions (fractional): *1 Li 0.70163801905750 0.00000000000000 0.50000000000000 6.941 > 1 *2 Li 0.00000000000000 0.36667165707388 0.00000000000000 6.941 > 2 3 Li 0.63332834292612 0.63332834292612 0.00000000000000 6.941 > 3 4 Li 0.36667165707388 0.00000000000000 0.00000000000000 6.941 > 4 5 Li 0.29836198094250 0.29836198094250 0.50000000000000 6.941 > 5 6 Li 0.00000000000000 0.70163801905750 0.50000000000000 6.941 > 6 *7 F 0.89041538077602 0.79389298700585 0.77814786898252 18.998 > 7 8 F 0.20610701299415 0.09652239377017 0.77814786898252 18.998 > 8 9 F 0.90347760622983 0.10958461922398 0.77814786898252 18.998 > 9 *10 F 0.23731640504443 0.77697042914353 0.71320408648707 18.998 > 10 11 F 0.53965402409910 0.76268359495557 0.71320408648707 18.998 > 11 12 F 0.22302957085647 0.46034597590090 0.71320408648707 18.998 > 12 13 F 0.46034597590090 0.22302957085647 0.28679591351293 18.998 > 13 14 F 0.77697042914353 0.23731640504443 0.28679591351293 18.998 > 14 15 F 0.76268359495557 0.53965402409910 0.28679591351293 18.998 > 15 *16 F 0.87199723587513 0.45126741136017 0.73316123607866 18.998 > 16 17 F 0.57927017548504 0.12800276412487 0.73316123607866 18.998 > 17 18 F 0.54873258863983 0.42072982451496 0.73316123607866 18.998 > 18 19 F 0.42072982451496 0.54873258863983 0.26683876392134 18.998 > 19 20 F 0.45126741136017 0.87199723587513 0.26683876392134 18.998 > 20 21 F 0.12800276412487 0.57927017548504 0.26683876392134 18.998 > 21 22 F 0.10958461922398 0.90347760622983 0.22185213101748 18.998 > 22 23 F 0.79389298700585 0.89041538077602 0.22185213101748 18.998 > 23 24 F 0.09652239377017 0.20610701299415 0.22185213101748 18.998 > 24 *25 Ge 0.33333333333333 0.66666666666667 0.49038273661706 72.640 > 25 26 Ge 0.66666666666667 0.33333333333333 0.50961726338294 72.640 > 26 *27 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 27 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.397542070397588 0.000000000000000 0.000000000000000 b -4.198771035198794 7.272484762312882 0.000000000000000 c 0.000000000000000 0.000000000000000 9.172811899999999 Atomic positions (fractional): *1 Li 0.70163801905750 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.70163801905750 0.00000000000000 0.75000000000000 6.941 > 1 *3 Li 0.00000000000000 0.36667165707388 0.00000000000000 6.941 > 2 4 Li 0.00000000000000 0.36667165707388 0.50000000000000 6.941 > 2 5 Li 0.63332834292612 0.63332834292612 0.00000000000000 6.941 > 3 6 Li 0.63332834292612 0.63332834292612 0.50000000000000 6.941 > 3 7 Li 0.36667165707388 0.00000000000000 0.00000000000000 6.941 > 4 8 Li 0.36667165707388 0.00000000000000 0.50000000000000 6.941 > 4 9 Li 0.29836198094250 0.29836198094250 0.25000000000000 6.941 > 5 10 Li 0.29836198094250 0.29836198094250 0.75000000000000 6.941 > 5 11 Li 0.00000000000000 0.70163801905750 0.25000000000000 6.941 > 6 12 Li 0.00000000000000 0.70163801905750 0.75000000000000 6.941 > 6 *13 F 0.89041538077602 0.79389298700585 0.38907393449126 18.998 > 7 14 F 0.89041538077602 0.79389298700585 0.88907393449126 18.998 > 7 15 F 0.20610701299415 0.09652239377017 0.38907393449126 18.998 > 8 16 F 0.20610701299415 0.09652239377017 0.88907393449126 18.998 > 8 17 F 0.90347760622983 0.10958461922398 0.38907393449126 18.998 > 9 18 F 0.90347760622983 0.10958461922398 0.88907393449126 18.998 > 9 *19 F 0.23731640504443 0.77697042914353 0.35660204324354 18.998 > 10 20 F 0.23731640504443 0.77697042914353 0.85660204324354 18.998 > 10 21 F 0.53965402409910 0.76268359495557 0.35660204324354 18.998 > 11 22 F 0.53965402409910 0.76268359495557 0.85660204324354 18.998 > 11 23 F 0.22302957085647 0.46034597590090 0.35660204324354 18.998 > 12 24 F 0.22302957085647 0.46034597590090 0.85660204324354 18.998 > 12 25 F 0.46034597590090 0.22302957085647 0.14339795675646 18.998 > 13 26 F 0.46034597590090 0.22302957085647 0.64339795675646 18.998 > 13 27 F 0.77697042914353 0.23731640504443 0.14339795675646 18.998 > 14 28 F 0.77697042914353 0.23731640504443 0.64339795675646 18.998 > 14 29 F 0.76268359495557 0.53965402409910 0.14339795675646 18.998 > 15 30 F 0.76268359495557 0.53965402409910 0.64339795675646 18.998 > 15 *31 F 0.87199723587513 0.45126741136017 0.36658061803933 18.998 > 16 32 F 0.87199723587513 0.45126741136017 0.86658061803933 18.998 > 16 33 F 0.57927017548504 0.12800276412487 0.36658061803933 18.998 > 17 34 F 0.57927017548504 0.12800276412487 0.86658061803933 18.998 > 17 35 F 0.54873258863983 0.42072982451496 0.36658061803933 18.998 > 18 36 F 0.54873258863983 0.42072982451496 0.86658061803933 18.998 > 18 37 F 0.42072982451496 0.54873258863983 0.13341938196067 18.998 > 19 38 F 0.42072982451496 0.54873258863983 0.63341938196067 18.998 > 19 39 F 0.45126741136017 0.87199723587513 0.13341938196067 18.998 > 20 40 F 0.45126741136017 0.87199723587513 0.63341938196067 18.998 > 20 41 F 0.12800276412487 0.57927017548504 0.13341938196067 18.998 > 21 42 F 0.12800276412487 0.57927017548504 0.63341938196067 18.998 > 21 43 F 0.10958461922398 0.90347760622983 0.11092606550874 18.998 > 22 44 F 0.10958461922398 0.90347760622983 0.61092606550874 18.998 > 22 45 F 0.79389298700585 0.89041538077602 0.11092606550874 18.998 > 23 46 F 0.79389298700585 0.89041538077602 0.61092606550874 18.998 > 23 47 F 0.09652239377017 0.20610701299415 0.11092606550874 18.998 > 24 48 F 0.09652239377017 0.20610701299415 0.61092606550874 18.998 > 24 *49 Ge 0.33333333333333 0.66666666666667 0.24519136830853 72.640 > 25 50 Ge 0.33333333333333 0.66666666666667 0.74519136830853 72.640 > 25 51 Ge 0.66666666666667 0.33333333333333 0.25480863169147 72.640 > 26 52 Ge 0.66666666666667 0.33333333333333 0.75480863169147 72.640 > 26 *53 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 27 54 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 27 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1406966 -0.0000000 0.0000000 0.0000000 2.1406966 0.0000000 0.0000000 0.0000000 2.0948410 -------------------------- Born effective charges -------------------------- 1 Li 1.1530294 -0.0000000 0.0000000 0.0000000 1.1226759 0.0009604 0.0000000 0.0934360 1.0012933 2 Li 1.1496000 0.0139780 0.0057851 0.0139780 1.1334597 0.0033400 -0.0541382 -0.0312567 1.1619802 3 Li 1.1496000 -0.0139780 -0.0057851 -0.0139780 1.1334597 0.0033400 0.0541382 -0.0312567 1.1619802 4 Li 1.1253895 -0.0000000 0.0000000 0.0000000 1.1576702 -0.0066800 0.0000000 0.0625135 1.1619802 5 Li 1.1302643 0.0131435 0.0008317 0.0131435 1.1454410 -0.0004802 0.0809179 -0.0467180 1.0012933 6 Li 1.1302643 -0.0131435 -0.0008317 -0.0131435 1.1454410 -0.0004802 -0.0809179 -0.0467180 1.0012933 7 F -0.7764598 -0.0241128 0.0834418 -0.0103547 -1.1377344 -0.2703643 0.0887210 -0.2837670 -0.9386667 8 F -1.0623406 -0.1546987 0.1924214 -0.1409406 -0.8518536 0.2074448 0.2013890 0.2187181 -0.9386667 9 F -1.0324909 0.1581743 -0.2758632 0.1719324 -0.8817033 0.0629194 -0.2901099 0.0650489 -0.9386667 10 F -1.0577438 0.1699224 0.1737010 0.1504434 -0.8717816 -0.2127220 0.1853735 -0.2275150 -0.9092567 11 F -1.0569946 -0.1508760 -0.2710732 -0.1703549 -0.8725307 -0.0440684 -0.2897205 -0.0467806 -0.9092567 12 F -0.7795496 0.0101720 0.0973722 -0.0093069 -1.1499757 0.2567905 0.1043470 0.2742957 -0.9092567 13 F -1.0577438 -0.1699224 -0.1737010 -0.1504434 -0.8717816 -0.2127220 -0.1853735 -0.2275150 -0.9092567 14 F -1.0569946 0.1508760 0.2710732 0.1703549 -0.8725307 -0.0440684 0.2897205 -0.0467806 -0.9092567 15 F -0.7795496 -0.0101720 -0.0973722 0.0093069 -1.1499757 0.2567905 -0.1043470 0.2742957 -0.9092567 16 F -1.0377785 -0.1730162 -0.2672093 -0.1719967 -0.8931603 -0.0708312 -0.2786519 -0.0745474 -0.9173435 17 F -0.7799199 0.0231219 0.0722631 0.0241414 -1.1510189 0.2668256 0.0747660 0.2785933 -0.9173435 18 F -1.0787098 0.1483650 0.1949462 0.1493845 -0.8522290 -0.1959945 0.2038859 -0.2040459 -0.9173435 19 F -1.0377785 0.1730162 0.2672093 0.1719967 -0.8931603 -0.0708312 0.2786519 -0.0745474 -0.9173435 20 F -0.7799199 -0.0231219 -0.0722631 -0.0241414 -1.1510189 0.2668256 -0.0747660 0.2785933 -0.9173435 21 F -1.0787098 -0.1483650 -0.1949462 -0.1493845 -0.8522290 -0.1959945 -0.2038859 -0.2040459 -0.9173435 22 F -1.0623406 0.1546987 -0.1924214 0.1409406 -0.8518536 0.2074448 -0.2013890 0.2187181 -0.9386667 23 F -1.0324909 -0.1581743 0.2758632 -0.1719324 -0.8817033 0.0629194 0.2901099 0.0650489 -0.9386667 24 F -0.7764598 0.0241128 -0.0834418 0.0103547 -1.1377344 -0.2703643 -0.0887210 -0.2837670 -0.9386667 25 Ge 3.5010491 -0.0239121 0.0000000 0.0239121 3.5010491 0.0000000 0.0000000 0.0000000 3.3268030 26 Ge 3.5010491 0.0239121 0.0000000 -0.0239121 3.5010491 0.0000000 0.0000000 0.0000000 3.3268030 27 Ge 3.4837295 -0.0000000 0.0000000 0.0000000 3.4837295 0.0000000 0.0000000 0.0000000 3.4481749 ---------------------------------------------------------------------------- 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: 546 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: 0.693 Solver_block: 200 / 560 - Time: 0.755 Solver_block: 300 / 560 - Time: 0.717 Solver_block: 400 / 560 - Time: 0.690 Solver_block: 500 / 560 - Time: 0.657 Solver_block: 560 / 560 - Time: 0.481 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.433 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 546 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:44:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:44:41]------------------------- 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 8.397542070397588 0.000000000000000 0.000000000000000 b -4.198771035198794 7.272484762312882 0.000000000000000 c 0.000000000000000 0.000000000000000 4.586405950000000 Atomic positions (fractional): 1 Li 0.70163801905750 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.36667165707388 0.00000000000000 6.941 3 Li 0.63332834292612 0.63332834292612 0.00000000000000 6.941 4 Li 0.36667165707388 0.00000000000000 0.00000000000000 6.941 5 Li 0.29836198094250 0.29836198094250 0.50000000000000 6.941 6 Li 0.00000000000000 0.70163801905750 0.50000000000000 6.941 7 F 0.89041538077602 0.79389298700585 0.77814786898252 18.998 8 F 0.20610701299415 0.09652239377017 0.77814786898252 18.998 9 F 0.90347760622983 0.10958461922398 0.77814786898252 18.998 10 F 0.23731640504443 0.77697042914353 0.71320408648707 18.998 11 F 0.53965402409910 0.76268359495557 0.71320408648707 18.998 12 F 0.22302957085647 0.46034597590090 0.71320408648707 18.998 13 F 0.46034597590090 0.22302957085647 0.28679591351293 18.998 14 F 0.77697042914353 0.23731640504443 0.28679591351293 18.998 15 F 0.76268359495557 0.53965402409910 0.28679591351293 18.998 16 F 0.87199723587513 0.45126741136017 0.73316123607866 18.998 17 F 0.57927017548504 0.12800276412487 0.73316123607866 18.998 18 F 0.54873258863983 0.42072982451496 0.73316123607866 18.998 19 F 0.42072982451496 0.54873258863983 0.26683876392134 18.998 20 F 0.45126741136017 0.87199723587513 0.26683876392134 18.998 21 F 0.12800276412487 0.57927017548504 0.26683876392134 18.998 22 F 0.10958461922398 0.90347760622983 0.22185213101748 18.998 23 F 0.79389298700585 0.89041538077602 0.22185213101748 18.998 24 F 0.09652239377017 0.20610701299415 0.22185213101748 18.998 25 Ge 0.33333333333333 0.66666666666667 0.49038273661706 72.640 26 Ge 0.66666666666667 0.33333333333333 0.50961726338294 72.640 27 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.397542070397588 0.000000000000000 0.000000000000000 b -4.198771035198794 7.272484762312882 0.000000000000000 c 0.000000000000000 0.000000000000000 9.172811899999999 Atomic positions (fractional): 1 Li 0.70163801905750 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.70163801905750 0.00000000000000 0.75000000000000 6.941 > 1 3 Li 0.00000000000000 0.36667165707388 0.00000000000000 6.941 > 3 4 Li 0.00000000000000 0.36667165707388 0.50000000000000 6.941 > 3 5 Li 0.63332834292612 0.63332834292612 0.00000000000000 6.941 > 5 6 Li 0.63332834292612 0.63332834292612 0.50000000000000 6.941 > 5 7 Li 0.36667165707388 0.00000000000000 0.00000000000000 6.941 > 7 8 Li 0.36667165707388 0.00000000000000 0.50000000000000 6.941 > 7 9 Li 0.29836198094250 0.29836198094250 0.25000000000000 6.941 > 9 10 Li 0.29836198094250 0.29836198094250 0.75000000000000 6.941 > 9 11 Li 0.00000000000000 0.70163801905750 0.25000000000000 6.941 > 11 12 Li 0.00000000000000 0.70163801905750 0.75000000000000 6.941 > 11 13 F 0.89041538077602 0.79389298700585 0.38907393449126 18.998 > 13 14 F 0.89041538077602 0.79389298700585 0.88907393449126 18.998 > 13 15 F 0.20610701299415 0.09652239377017 0.38907393449126 18.998 > 15 16 F 0.20610701299415 0.09652239377017 0.88907393449126 18.998 > 15 17 F 0.90347760622983 0.10958461922398 0.38907393449126 18.998 > 17 18 F 0.90347760622983 0.10958461922398 0.88907393449126 18.998 > 17 19 F 0.23731640504443 0.77697042914353 0.35660204324354 18.998 > 19 20 F 0.23731640504443 0.77697042914353 0.85660204324354 18.998 > 19 21 F 0.53965402409910 0.76268359495557 0.35660204324354 18.998 > 21 22 F 0.53965402409910 0.76268359495557 0.85660204324354 18.998 > 21 23 F 0.22302957085647 0.46034597590090 0.35660204324354 18.998 > 23 24 F 0.22302957085647 0.46034597590090 0.85660204324354 18.998 > 23 25 F 0.46034597590090 0.22302957085647 0.14339795675646 18.998 > 25 26 F 0.46034597590090 0.22302957085647 0.64339795675646 18.998 > 25 27 F 0.77697042914353 0.23731640504443 0.14339795675646 18.998 > 27 28 F 0.77697042914353 0.23731640504443 0.64339795675646 18.998 > 27 29 F 0.76268359495557 0.53965402409910 0.14339795675646 18.998 > 29 30 F 0.76268359495557 0.53965402409910 0.64339795675646 18.998 > 29 31 F 0.87199723587513 0.45126741136017 0.36658061803933 18.998 > 31 32 F 0.87199723587513 0.45126741136017 0.86658061803933 18.998 > 31 33 F 0.57927017548504 0.12800276412487 0.36658061803933 18.998 > 33 34 F 0.57927017548504 0.12800276412487 0.86658061803933 18.998 > 33 35 F 0.54873258863983 0.42072982451496 0.36658061803933 18.998 > 35 36 F 0.54873258863983 0.42072982451496 0.86658061803933 18.998 > 35 37 F 0.42072982451496 0.54873258863983 0.13341938196067 18.998 > 37 38 F 0.42072982451496 0.54873258863983 0.63341938196067 18.998 > 37 39 F 0.45126741136017 0.87199723587513 0.13341938196067 18.998 > 39 40 F 0.45126741136017 0.87199723587513 0.63341938196067 18.998 > 39 41 F 0.12800276412487 0.57927017548504 0.13341938196067 18.998 > 41 42 F 0.12800276412487 0.57927017548504 0.63341938196067 18.998 > 41 43 F 0.10958461922398 0.90347760622983 0.11092606550874 18.998 > 43 44 F 0.10958461922398 0.90347760622983 0.61092606550874 18.998 > 43 45 F 0.79389298700585 0.89041538077602 0.11092606550874 18.998 > 45 46 F 0.79389298700585 0.89041538077602 0.61092606550874 18.998 > 45 47 F 0.09652239377017 0.20610701299415 0.11092606550874 18.998 > 47 48 F 0.09652239377017 0.20610701299415 0.61092606550874 18.998 > 47 49 Ge 0.33333333333333 0.66666666666667 0.24519136830853 72.640 > 49 50 Ge 0.33333333333333 0.66666666666667 0.74519136830853 72.640 > 49 51 Ge 0.66666666666667 0.33333333333333 0.25480863169147 72.640 > 51 52 Ge 0.66666666666667 0.33333333333333 0.75480863169147 72.640 > 51 53 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 53 54 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1406966 -0.0000000 0.0000000 0.0000000 2.1406966 0.0000000 0.0000000 0.0000000 2.0948410 -------------------------- Born effective charges -------------------------- 1 Li 1.1530294 -0.0000000 0.0000000 0.0000000 1.1226759 0.0009604 0.0000000 0.0934360 1.0012933 2 Li 1.1496000 0.0139780 0.0057851 0.0139780 1.1334597 0.0033400 -0.0541382 -0.0312567 1.1619802 3 Li 1.1496000 -0.0139780 -0.0057851 -0.0139780 1.1334597 0.0033400 0.0541382 -0.0312567 1.1619802 4 Li 1.1253895 -0.0000000 0.0000000 0.0000000 1.1576702 -0.0066800 0.0000000 0.0625135 1.1619802 5 Li 1.1302643 0.0131435 0.0008317 0.0131435 1.1454410 -0.0004802 0.0809179 -0.0467180 1.0012933 6 Li 1.1302643 -0.0131435 -0.0008317 -0.0131435 1.1454410 -0.0004802 -0.0809179 -0.0467180 1.0012933 7 F -0.7764598 -0.0241128 0.0834418 -0.0103547 -1.1377344 -0.2703643 0.0887210 -0.2837670 -0.9386667 8 F -1.0623406 -0.1546987 0.1924214 -0.1409406 -0.8518536 0.2074448 0.2013890 0.2187181 -0.9386667 9 F -1.0324909 0.1581743 -0.2758632 0.1719324 -0.8817033 0.0629194 -0.2901099 0.0650489 -0.9386667 10 F -1.0577438 0.1699224 0.1737010 0.1504434 -0.8717816 -0.2127220 0.1853735 -0.2275150 -0.9092567 11 F -1.0569946 -0.1508760 -0.2710732 -0.1703549 -0.8725307 -0.0440684 -0.2897205 -0.0467806 -0.9092567 12 F -0.7795496 0.0101720 0.0973722 -0.0093069 -1.1499757 0.2567905 0.1043470 0.2742957 -0.9092567 13 F -1.0577438 -0.1699224 -0.1737010 -0.1504434 -0.8717816 -0.2127220 -0.1853735 -0.2275150 -0.9092567 14 F -1.0569946 0.1508760 0.2710732 0.1703549 -0.8725307 -0.0440684 0.2897205 -0.0467806 -0.9092567 15 F -0.7795496 -0.0101720 -0.0973722 0.0093069 -1.1499757 0.2567905 -0.1043470 0.2742957 -0.9092567 16 F -1.0377785 -0.1730162 -0.2672093 -0.1719967 -0.8931603 -0.0708312 -0.2786519 -0.0745474 -0.9173435 17 F -0.7799199 0.0231219 0.0722631 0.0241414 -1.1510189 0.2668256 0.0747660 0.2785933 -0.9173435 18 F -1.0787098 0.1483650 0.1949462 0.1493845 -0.8522290 -0.1959945 0.2038859 -0.2040459 -0.9173435 19 F -1.0377785 0.1730162 0.2672093 0.1719967 -0.8931603 -0.0708312 0.2786519 -0.0745474 -0.9173435 20 F -0.7799199 -0.0231219 -0.0722631 -0.0241414 -1.1510189 0.2668256 -0.0747660 0.2785933 -0.9173435 21 F -1.0787098 -0.1483650 -0.1949462 -0.1493845 -0.8522290 -0.1959945 -0.2038859 -0.2040459 -0.9173435 22 F -1.0623406 0.1546987 -0.1924214 0.1409406 -0.8518536 0.2074448 -0.2013890 0.2187181 -0.9386667 23 F -1.0324909 -0.1581743 0.2758632 -0.1719324 -0.8817033 0.0629194 0.2901099 0.0650489 -0.9386667 24 F -0.7764598 0.0241128 -0.0834418 0.0103547 -1.1377344 -0.2703643 -0.0887210 -0.2837670 -0.9386667 25 Ge 3.5010491 -0.0239121 0.0000000 0.0239121 3.5010491 0.0000000 0.0000000 0.0000000 3.3268030 26 Ge 3.5010491 0.0239121 0.0000000 -0.0239121 3.5010491 0.0000000 0.0000000 0.0000000 3.3268030 27 Ge 3.4837295 -0.0000000 0.0000000 0.0000000 3.4837295 0.0000000 0.0000000 0.0000000 3.4481749 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, 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[ 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[ 31, 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[ 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: 0.00000009 (yzy) 0.00000009 (yzy) 0.00000009 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) 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 20:44:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:44:51]------------------------- 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 8.397542070397588 0.000000000000000 0.000000000000000 b -4.198771035198794 7.272484762312882 0.000000000000000 c 0.000000000000000 0.000000000000000 4.586405950000000 Atomic positions (fractional): 1 Li 0.70163801905750 0.00000000000000 0.50000000000000 6.941 2 Li 0.00000000000000 0.36667165707388 0.00000000000000 6.941 3 Li 0.63332834292612 0.63332834292612 0.00000000000000 6.941 4 Li 0.36667165707388 0.00000000000000 0.00000000000000 6.941 5 Li 0.29836198094250 0.29836198094250 0.50000000000000 6.941 6 Li 0.00000000000000 0.70163801905750 0.50000000000000 6.941 7 F 0.89041538077602 0.79389298700585 0.77814786898252 18.998 8 F 0.20610701299415 0.09652239377017 0.77814786898252 18.998 9 F 0.90347760622983 0.10958461922398 0.77814786898252 18.998 10 F 0.23731640504443 0.77697042914353 0.71320408648707 18.998 11 F 0.53965402409910 0.76268359495557 0.71320408648707 18.998 12 F 0.22302957085647 0.46034597590090 0.71320408648707 18.998 13 F 0.46034597590090 0.22302957085647 0.28679591351293 18.998 14 F 0.77697042914353 0.23731640504443 0.28679591351293 18.998 15 F 0.76268359495557 0.53965402409910 0.28679591351293 18.998 16 F 0.87199723587513 0.45126741136017 0.73316123607866 18.998 17 F 0.57927017548504 0.12800276412487 0.73316123607866 18.998 18 F 0.54873258863983 0.42072982451496 0.73316123607866 18.998 19 F 0.42072982451496 0.54873258863983 0.26683876392134 18.998 20 F 0.45126741136017 0.87199723587513 0.26683876392134 18.998 21 F 0.12800276412487 0.57927017548504 0.26683876392134 18.998 22 F 0.10958461922398 0.90347760622983 0.22185213101748 18.998 23 F 0.79389298700585 0.89041538077602 0.22185213101748 18.998 24 F 0.09652239377017 0.20610701299415 0.22185213101748 18.998 25 Ge 0.33333333333333 0.66666666666667 0.49038273661706 72.640 26 Ge 0.66666666666667 0.33333333333333 0.50961726338294 72.640 27 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.397542070397588 0.000000000000000 0.000000000000000 b -4.198771035198794 7.272484762312882 0.000000000000000 c 0.000000000000000 0.000000000000000 9.172811899999999 Atomic positions (fractional): 1 Li 0.70163801905750 0.00000000000000 0.25000000000000 6.941 > 1 2 Li 0.70163801905750 0.00000000000000 0.75000000000000 6.941 > 1 3 Li 0.00000000000000 0.36667165707388 0.00000000000000 6.941 > 3 4 Li 0.00000000000000 0.36667165707388 0.50000000000000 6.941 > 3 5 Li 0.63332834292612 0.63332834292612 0.00000000000000 6.941 > 5 6 Li 0.63332834292612 0.63332834292612 0.50000000000000 6.941 > 5 7 Li 0.36667165707388 0.00000000000000 0.00000000000000 6.941 > 7 8 Li 0.36667165707388 0.00000000000000 0.50000000000000 6.941 > 7 9 Li 0.29836198094250 0.29836198094250 0.25000000000000 6.941 > 9 10 Li 0.29836198094250 0.29836198094250 0.75000000000000 6.941 > 9 11 Li 0.00000000000000 0.70163801905750 0.25000000000000 6.941 > 11 12 Li 0.00000000000000 0.70163801905750 0.75000000000000 6.941 > 11 13 F 0.89041538077602 0.79389298700585 0.38907393449126 18.998 > 13 14 F 0.89041538077602 0.79389298700585 0.88907393449126 18.998 > 13 15 F 0.20610701299415 0.09652239377017 0.38907393449126 18.998 > 15 16 F 0.20610701299415 0.09652239377017 0.88907393449126 18.998 > 15 17 F 0.90347760622983 0.10958461922398 0.38907393449126 18.998 > 17 18 F 0.90347760622983 0.10958461922398 0.88907393449126 18.998 > 17 19 F 0.23731640504443 0.77697042914353 0.35660204324354 18.998 > 19 20 F 0.23731640504443 0.77697042914353 0.85660204324354 18.998 > 19 21 F 0.53965402409910 0.76268359495557 0.35660204324354 18.998 > 21 22 F 0.53965402409910 0.76268359495557 0.85660204324354 18.998 > 21 23 F 0.22302957085647 0.46034597590090 0.35660204324354 18.998 > 23 24 F 0.22302957085647 0.46034597590090 0.85660204324354 18.998 > 23 25 F 0.46034597590090 0.22302957085647 0.14339795675646 18.998 > 25 26 F 0.46034597590090 0.22302957085647 0.64339795675646 18.998 > 25 27 F 0.77697042914353 0.23731640504443 0.14339795675646 18.998 > 27 28 F 0.77697042914353 0.23731640504443 0.64339795675646 18.998 > 27 29 F 0.76268359495557 0.53965402409910 0.14339795675646 18.998 > 29 30 F 0.76268359495557 0.53965402409910 0.64339795675646 18.998 > 29 31 F 0.87199723587513 0.45126741136017 0.36658061803933 18.998 > 31 32 F 0.87199723587513 0.45126741136017 0.86658061803933 18.998 > 31 33 F 0.57927017548504 0.12800276412487 0.36658061803933 18.998 > 33 34 F 0.57927017548504 0.12800276412487 0.86658061803933 18.998 > 33 35 F 0.54873258863983 0.42072982451496 0.36658061803933 18.998 > 35 36 F 0.54873258863983 0.42072982451496 0.86658061803933 18.998 > 35 37 F 0.42072982451496 0.54873258863983 0.13341938196067 18.998 > 37 38 F 0.42072982451496 0.54873258863983 0.63341938196067 18.998 > 37 39 F 0.45126741136017 0.87199723587513 0.13341938196067 18.998 > 39 40 F 0.45126741136017 0.87199723587513 0.63341938196067 18.998 > 39 41 F 0.12800276412487 0.57927017548504 0.13341938196067 18.998 > 41 42 F 0.12800276412487 0.57927017548504 0.63341938196067 18.998 > 41 43 F 0.10958461922398 0.90347760622983 0.11092606550874 18.998 > 43 44 F 0.10958461922398 0.90347760622983 0.61092606550874 18.998 > 43 45 F 0.79389298700585 0.89041538077602 0.11092606550874 18.998 > 45 46 F 0.79389298700585 0.89041538077602 0.61092606550874 18.998 > 45 47 F 0.09652239377017 0.20610701299415 0.11092606550874 18.998 > 47 48 F 0.09652239377017 0.20610701299415 0.61092606550874 18.998 > 47 49 Ge 0.33333333333333 0.66666666666667 0.24519136830853 72.640 > 49 50 Ge 0.33333333333333 0.66666666666667 0.74519136830853 72.640 > 49 51 Ge 0.66666666666667 0.33333333333333 0.25480863169147 72.640 > 51 52 Ge 0.66666666666667 0.33333333333333 0.75480863169147 72.640 > 51 53 Ge 0.00000000000000 0.00000000000000 0.00000000000000 72.640 > 53 54 Ge 0.00000000000000 0.00000000000000 0.50000000000000 72.640 > 53 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1406966 -0.0000000 0.0000000 0.0000000 2.1406966 0.0000000 0.0000000 0.0000000 2.0948410 -------------------------- Born effective charges -------------------------- 1 Li 1.1530294 -0.0000000 0.0000000 0.0000000 1.1226759 0.0009604 0.0000000 0.0934360 1.0012933 2 Li 1.1496000 0.0139780 0.0057851 0.0139780 1.1334597 0.0033400 -0.0541382 -0.0312567 1.1619802 3 Li 1.1496000 -0.0139780 -0.0057851 -0.0139780 1.1334597 0.0033400 0.0541382 -0.0312567 1.1619802 4 Li 1.1253895 -0.0000000 0.0000000 0.0000000 1.1576702 -0.0066800 0.0000000 0.0625135 1.1619802 5 Li 1.1302643 0.0131435 0.0008317 0.0131435 1.1454410 -0.0004802 0.0809179 -0.0467180 1.0012933 6 Li 1.1302643 -0.0131435 -0.0008317 -0.0131435 1.1454410 -0.0004802 -0.0809179 -0.0467180 1.0012933 7 F -0.7764598 -0.0241128 0.0834418 -0.0103547 -1.1377344 -0.2703643 0.0887210 -0.2837670 -0.9386667 8 F -1.0623406 -0.1546987 0.1924214 -0.1409406 -0.8518536 0.2074448 0.2013890 0.2187181 -0.9386667 9 F -1.0324909 0.1581743 -0.2758632 0.1719324 -0.8817033 0.0629194 -0.2901099 0.0650489 -0.9386667 10 F -1.0577438 0.1699224 0.1737010 0.1504434 -0.8717816 -0.2127220 0.1853735 -0.2275150 -0.9092567 11 F -1.0569946 -0.1508760 -0.2710732 -0.1703549 -0.8725307 -0.0440684 -0.2897205 -0.0467806 -0.9092567 12 F -0.7795496 0.0101720 0.0973722 -0.0093069 -1.1499757 0.2567905 0.1043470 0.2742957 -0.9092567 13 F -1.0577438 -0.1699224 -0.1737010 -0.1504434 -0.8717816 -0.2127220 -0.1853735 -0.2275150 -0.9092567 14 F -1.0569946 0.1508760 0.2710732 0.1703549 -0.8725307 -0.0440684 0.2897205 -0.0467806 -0.9092567 15 F -0.7795496 -0.0101720 -0.0973722 0.0093069 -1.1499757 0.2567905 -0.1043470 0.2742957 -0.9092567 16 F -1.0377785 -0.1730162 -0.2672093 -0.1719967 -0.8931603 -0.0708312 -0.2786519 -0.0745474 -0.9173435 17 F -0.7799199 0.0231219 0.0722631 0.0241414 -1.1510189 0.2668256 0.0747660 0.2785933 -0.9173435 18 F -1.0787098 0.1483650 0.1949462 0.1493845 -0.8522290 -0.1959945 0.2038859 -0.2040459 -0.9173435 19 F -1.0377785 0.1730162 0.2672093 0.1719967 -0.8931603 -0.0708312 0.2786519 -0.0745474 -0.9173435 20 F -0.7799199 -0.0231219 -0.0722631 -0.0241414 -1.1510189 0.2668256 -0.0747660 0.2785933 -0.9173435 21 F -1.0787098 -0.1483650 -0.1949462 -0.1493845 -0.8522290 -0.1959945 -0.2038859 -0.2040459 -0.9173435 22 F -1.0623406 0.1546987 -0.1924214 0.1409406 -0.8518536 0.2074448 -0.2013890 0.2187181 -0.9386667 23 F -1.0324909 -0.1581743 0.2758632 -0.1719324 -0.8817033 0.0629194 0.2901099 0.0650489 -0.9386667 24 F -0.7764598 0.0241128 -0.0834418 0.0103547 -1.1377344 -0.2703643 -0.0887210 -0.2837670 -0.9386667 25 Ge 3.5010491 -0.0239121 0.0000000 0.0239121 3.5010491 0.0000000 0.0000000 0.0000000 3.3268030 26 Ge 3.5010491 0.0239121 0.0000000 -0.0239121 3.5010491 0.0000000 0.0000000 0.0000000 3.3268030 27 Ge 3.4837295 -0.0000000 0.0000000 0.0000000 3.4837295 0.0000000 0.0000000 0.0000000 3.4481749 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000009 (yzy) 0.00000009 (yzy) 0.00000009 (yyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 11 ] 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: 0.63, Number of G-points: 281, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/68) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 -0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 -0.000 -0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 4.513 ( 0.000 0.000 0.000) 0.000 4.513 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.549 ( 0.000 0.000 0.000) 0.000 6.624 ( 0.000 0.000 -0.000) 0.000 6.624 ( 0.000 0.000 0.000) 0.000 6.754 ( 0.000 0.000 -0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.250 ( 0.000 0.000 0.000) 0.000 7.250 ( 0.000 0.000 0.000) 0.000 7.272 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 -0.000) 0.000 7.777 ( 0.000 0.000 0.000) 0.000 8.001 ( 0.000 0.000 -0.000) 0.000 8.519 ( 0.000 0.000 0.000) 0.000 8.519 ( 0.000 0.000 -0.000) 0.000 8.528 ( 0.000 0.000 0.000) 0.000 8.528 ( 0.000 0.000 0.000) 0.000 8.794 ( 0.000 0.000 0.000) 0.000 8.808 ( 0.000 -0.000 0.000) 0.000 8.808 ( 0.000 -0.000 0.000) 0.000 8.908 ( 0.000 0.000 0.000) 0.000 9.175 ( 0.000 0.000 0.000) 0.000 9.221 ( 0.000 0.000 -0.000) 0.000 9.221 ( 0.000 0.000 0.000) 0.000 9.253 ( 0.000 0.000 -0.000) 0.000 9.356 ( 0.000 0.000 0.000) 0.000 9.356 ( 0.000 0.000 -0.000) 0.000 9.561 ( 0.000 0.000 0.000) 0.000 9.887 ( 0.000 0.000 -0.000) 0.000 9.887 ( 0.000 0.000 -0.000) 0.000 9.956 ( 0.000 0.000 0.000) 0.000 10.217 ( 0.000 -0.000 0.000) 0.000 10.217 ( 0.000 0.000 0.000) 0.000 10.392 ( 0.000 0.000 -0.000) 0.000 10.960 ( 0.000 0.000 0.000) 0.000 10.960 ( 0.000 0.000 0.000) 0.000 11.438 ( 0.000 0.000 -0.000) 0.000 12.307 ( 0.000 0.000 0.000) 0.000 12.307 ( 0.000 0.000 0.000) 0.000 12.516 ( 0.000 0.000 0.000) 0.000 13.071 ( 0.000 0.000 0.000) 0.000 13.079 ( 0.000 0.000 0.000) 0.000 13.079 ( 0.000 -0.000 0.000) 0.000 14.128 ( 0.000 0.000 -0.000) 0.000 14.128 ( 0.000 0.000 0.000) 0.000 14.340 ( 0.000 0.000 0.000) 0.000 14.340 ( 0.000 0.000 -0.000) 0.000 14.548 ( 0.000 0.000 0.000) 0.000 14.548 ( 0.000 0.000 0.000) 0.000 16.694 ( 0.000 0.000 0.000) 0.000 16.828 ( 0.000 0.000 0.000) 0.000 17.154 ( 0.000 0.000 0.000) 0.000 17.154 ( 0.000 0.000 -0.000) 0.000 17.279 ( 0.000 0.000 0.000) 0.000 17.773 ( 0.000 0.000 0.000) 0.000 18.013 ( 0.000 0.000 0.000) 0.000 18.367 ( 0.000 0.000 0.000) 0.000 18.453 ( 0.000 0.000 0.000) 0.000 18.453 ( 0.000 0.000 -0.000) 0.000 18.635 ( 0.000 0.000 0.000) 0.000 18.635 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/68) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 18.160 10.485 -0.562) 20.977 0.566 ( 24.710 14.266 -1.197) 28.558 0.960 ( 41.444 23.928 0.796) 47.862 2.300 ( -4.002 -2.311 0.078) 4.622 2.521 ( -6.112 -3.529 0.088) 7.058 3.018 ( -13.376 -7.722 0.400) 15.450 3.062 ( -10.347 -5.974 -0.430) 11.955 3.222 ( -6.060 -3.499 0.277) 7.003 3.268 ( -1.954 -1.128 0.079) 2.258 3.453 ( 4.204 2.427 -0.563) 4.886 3.699 ( 3.195 1.845 1.292) 3.909 3.740 ( 5.434 3.137 -1.715) 6.505 3.841 ( 8.625 4.980 -0.095) 9.960 3.983 ( 3.852 2.224 2.249) 4.984 4.036 ( 6.503 3.754 -1.561) 7.669 4.441 ( -5.858 -3.382 0.453) 6.779 4.496 ( -1.969 -1.137 -0.255) 2.288 4.990 ( -4.453 -2.571 0.097) 5.143 6.221 ( -0.529 -0.305 -1.291) 1.428 6.324 ( 2.244 1.296 0.483) 2.636 6.568 ( 1.689 0.975 -0.460) 2.004 6.632 ( 0.676 0.390 2.060) 2.203 6.657 ( 1.597 0.922 -1.655) 2.477 6.789 ( 3.000 1.732 -0.222) 3.471 6.995 ( -1.051 -0.607 -2.160) 2.478 7.163 ( -4.085 -2.358 -3.695) 5.992 7.245 ( -1.312 -0.758 6.425) 6.601 7.250 ( -1.007 -0.581 3.904) 4.073 7.320 ( -0.222 -0.128 -6.225) 6.230 7.726 ( -0.515 -0.297 0.583) 0.833 7.832 ( 0.024 0.014 2.367) 2.368 7.857 ( 4.219 2.436 -1.995) 5.265 7.906 ( -7.317 -4.225 0.208) 8.452 8.446 ( -4.588 -2.649 3.785) 6.511 8.458 ( -4.767 -2.752 -4.351) 7.016 8.555 ( -0.002 -0.001 2.495) 2.495 8.711 ( -4.540 -2.621 0.553) 5.271 8.771 ( -1.648 -0.952 0.257) 1.921 8.828 ( -2.494 -1.440 -1.327) 3.171 8.849 ( -3.793 -2.190 -4.997) 6.645 9.112 ( 0.843 0.487 -4.153) 4.265 9.159 ( -1.011 -0.584 5.264) 5.392 9.250 ( 2.707 1.563 -0.035) 3.125 9.270 ( -1.096 -0.633 -2.657) 2.943 9.358 ( -0.680 -0.392 4.722) 4.787 9.435 ( 5.047 2.914 0.262) 5.834 9.551 ( 5.303 3.062 0.121) 6.125 9.655 ( 6.856 3.958 2.983) 8.460 9.900 ( 1.909 1.102 0.671) 2.304 9.969 ( 1.125 0.650 -0.098) 1.303 10.045 ( 1.460 0.843 1.314) 2.137 10.191 ( -2.052 -1.185 1.317) 2.711 10.385 ( -0.400 -0.231 -0.273) 0.536 10.944 ( 4.154 2.398 0.633) 4.838 11.055 ( 6.766 3.906 -5.855) 9.763 11.371 ( -5.645 -3.259 -0.529) 6.540 12.050 ( -0.523 -0.302 3.938) 3.984 12.303 ( -0.951 -0.549 -2.124) 2.391 12.490 ( -1.447 -0.835 0.280) 1.694 12.783 ( -0.445 -0.257 -3.844) 3.878 12.919 ( -7.197 -4.155 2.186) 8.593 13.194 ( 4.427 2.556 -1.314) 5.278 13.674 ( -1.204 -0.695 -0.562) 1.500 14.135 ( 0.468 0.270 0.563) 0.781 14.225 ( 3.538 2.042 5.607) 6.937 14.337 ( 0.008 0.005 -2.175) 2.175 14.382 ( 1.672 0.965 0.578) 2.015 14.592 ( 2.833 1.636 3.557) 4.833 14.680 ( 5.028 2.903 -4.315) 7.234 16.704 ( 0.857 0.495 -0.070) 0.992 16.836 ( 0.685 0.396 0.026) 0.792 17.183 ( 2.609 1.507 -0.303) 3.028 17.253 ( -2.164 -1.249 -0.068) 2.500 17.780 ( 0.673 0.389 -0.016) 0.778 17.993 ( -1.878 -1.085 -0.467) 2.219 18.207 ( -13.466 -7.775 -0.520) 15.558 18.227 ( -12.167 -7.025 0.778) 14.071 18.362 ( -1.205 -0.696 -0.492) 1.476 18.792 ( 9.627 5.558 0.170) 11.118 18.833 ( 10.768 6.217 -0.044) 12.433 19.662 ( -2.285 -1.319 -0.058) 2.640 ======================= Grid point 2 (3/68) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 19.663 11.352 -1.014) 22.727 1.118 ( 23.870 13.781 -1.008) 27.581 1.840 ( 32.367 18.687 0.122) 37.374 2.146 ( -7.972 -4.603 0.779) 9.238 2.371 ( -4.840 -2.795 0.590) 5.620 2.621 ( -19.281 -11.132 0.259) 22.266 2.766 ( -12.665 -7.312 -0.471) 14.632 3.145 ( -2.294 -1.324 -0.003) 2.649 3.337 ( 5.675 3.277 0.129) 6.555 3.564 ( 3.945 2.277 -0.451) 4.577 3.682 ( -5.907 -3.411 1.334) 6.950 3.862 ( 6.518 3.763 -2.948) 8.083 4.020 ( 7.152 4.129 0.780) 8.296 4.069 ( 3.468 2.002 1.683) 4.344 4.190 ( 4.457 2.573 -0.782) 5.206 4.289 ( -5.186 -2.994 0.833) 6.046 4.435 ( -3.166 -1.828 -0.533) 3.694 4.837 ( -9.022 -5.209 0.200) 10.420 6.207 ( -0.637 -0.368 -1.519) 1.687 6.396 ( 3.833 2.213 0.461) 4.450 6.614 ( 1.803 1.041 -0.532) 2.149 6.652 ( 0.637 0.368 -1.958) 2.092 6.694 ( 2.063 1.191 2.034) 3.133 6.882 ( 5.073 2.929 0.123) 5.859 6.976 ( -0.480 -0.277 -1.353) 1.463 7.070 ( -3.595 -2.075 -2.172) 4.684 7.205 ( -3.249 -1.876 -1.451) 4.023 7.217 ( -0.629 -0.363 4.059) 4.123 7.307 ( -0.351 -0.203 -0.173) 0.441 7.655 ( -11.701 -6.755 -0.330) 13.515 7.718 ( -0.361 -0.208 0.589) 0.722 7.866 ( 2.058 1.188 0.914) 2.546 8.009 ( 8.069 4.659 -1.158) 9.389 8.305 ( -7.459 -4.306 3.158) 9.174 8.340 ( -5.597 -3.231 -5.765) 8.660 8.526 ( -1.997 -1.153 4.598) 5.144 8.615 ( -3.389 -1.957 0.102) 3.915 8.719 ( -5.818 -3.359 1.118) 6.811 8.733 ( -1.010 -0.583 1.009) 1.543 8.816 ( 0.032 0.018 -4.786) 4.786 9.106 ( -1.821 -1.051 -1.324) 2.485 9.171 ( 1.356 0.783 -4.911) 5.155 9.212 ( -3.283 -1.895 2.014) 4.292 9.274 ( -1.746 -1.008 -0.714) 2.138 9.349 ( 1.917 1.107 2.759) 3.537 9.540 ( 3.671 2.120 1.026) 4.361 9.673 ( 3.078 1.777 4.206) 5.506 9.822 ( 7.662 4.424 4.277) 9.827 9.984 ( 2.978 1.719 -2.524) 4.265 10.009 ( 3.200 1.847 4.115) 5.530 10.129 ( 2.916 1.684 -1.846) 3.840 10.173 ( 5.551 3.205 -0.569) 6.434 10.367 ( -1.382 -0.798 -0.108) 1.600 11.044 ( 1.811 1.046 1.633) 2.653 11.130 ( -4.279 -2.471 0.767) 5.001 11.287 ( 3.831 2.212 -7.796) 8.964 12.034 ( -0.842 -0.486 5.048) 5.141 12.247 ( -3.457 -1.996 -2.693) 4.815 12.479 ( -0.049 -0.029 0.201) 0.209 12.725 ( -4.650 -2.685 -9.494) 10.907 12.806 ( -1.990 -1.149 7.719) 8.054 13.282 ( 3.425 1.977 -2.370) 4.610 13.628 ( -2.749 -1.587 1.113) 3.364 14.142 ( 0.139 0.081 1.344) 1.353 14.292 ( 2.208 1.275 3.926) 4.681 14.352 ( 0.969 0.560 -3.411) 3.590 14.455 ( 4.271 2.466 -0.298) 4.940 14.644 ( 1.640 0.947 4.671) 5.041 14.854 ( 9.375 5.412 -2.490) 11.108 16.726 ( 0.893 0.516 -0.482) 1.139 16.855 ( 0.925 0.534 0.221) 1.091 17.189 ( -3.216 -1.857 -0.040) 3.714 17.273 ( 5.156 2.977 -0.607) 5.984 17.802 ( 1.055 0.609 -0.204) 1.235 17.876 ( -10.448 -6.032 -2.720) 12.367 17.924 ( -10.889 -6.286 1.300) 12.640 17.994 ( -5.347 -3.087 1.533) 6.362 18.333 ( -1.317 -0.760 -0.540) 1.614 18.983 ( 6.955 4.016 -0.415) 8.042 19.057 ( 8.798 5.080 0.475) 10.170 19.589 ( -4.061 -2.345 -0.124) 4.691 ======================= Grid point 3 (4/68) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 19.853 11.462 -1.324) 22.962 1.644 ( 22.306 12.879 -0.767) 25.768 1.747 ( -17.811 -10.283 1.119) 20.597 2.149 ( -20.612 -11.900 0.998) 23.821 2.257 ( -0.811 -0.468 -0.612) 1.119 2.552 ( -4.793 -2.767 -0.034) 5.535 2.705 ( 28.194 16.278 0.139) 32.556 3.102 ( -1.997 -1.153 0.695) 2.409 3.341 ( -18.152 -10.480 -0.661) 20.971 3.472 ( 3.763 2.173 0.603) 4.387 3.679 ( 2.181 1.259 -0.198) 2.526 3.985 ( 3.542 2.045 -2.372) 4.728 4.071 ( -4.908 -2.833 0.353) 5.678 4.132 ( 2.470 1.426 1.878) 3.415 4.243 ( 7.547 4.358 0.571) 8.734 4.321 ( 1.134 0.655 0.003) 1.310 4.391 ( 1.364 0.787 -0.805) 1.768 4.594 ( -11.440 -6.605 0.196) 13.211 6.197 ( -0.208 -0.120 -0.662) 0.704 6.476 ( 2.557 1.477 0.716) 3.038 6.623 ( -1.604 -0.926 -1.281) 2.252 6.644 ( 0.316 0.182 -0.943) 1.011 6.780 ( 4.052 2.339 1.806) 5.015 6.965 ( -0.471 -0.272 -1.143) 1.266 6.992 ( 1.907 1.101 0.531) 2.266 7.030 ( 1.322 0.763 -1.132) 1.900 7.110 ( -3.213 -1.855 -0.626) 3.762 7.232 ( 0.937 0.541 1.833) 2.128 7.310 ( 0.757 0.437 1.490) 1.727 7.404 ( -8.866 -5.119 -1.682) 10.374 7.714 ( -0.037 -0.021 0.273) 0.276 7.939 ( 3.373 1.948 0.798) 3.976 8.147 ( -2.252 -1.300 2.064) 3.319 8.172 ( -1.816 -1.049 -4.060) 4.570 8.262 ( 4.364 2.520 -1.941) 5.400 8.468 ( -6.112 -3.529 6.656) 9.701 8.525 ( -2.194 -1.267 -3.608) 4.408 8.612 ( -2.168 -1.251 0.626) 2.580 8.755 ( 1.851 1.068 0.768) 2.271 8.826 ( 0.550 0.318 -1.428) 1.563 9.024 ( -3.897 -2.250 -0.406) 4.518 9.164 ( -0.349 -0.202 -0.099) 0.415 9.206 ( 1.052 0.608 -0.361) 1.268 9.234 ( -1.476 -0.852 -0.871) 1.914 9.388 ( 0.973 0.562 0.008) 1.124 9.593 ( 1.068 0.617 1.014) 1.596 9.706 ( 0.573 0.331 1.180) 1.353 9.951 ( 2.739 1.581 4.743) 5.701 10.010 ( 0.276 0.159 -2.404) 2.426 10.088 ( 1.866 1.077 1.997) 2.938 10.169 ( 4.006 2.313 -2.144) 5.099 10.287 ( -3.508 -2.025 1.143) 4.209 10.479 ( 14.865 8.582 -3.850) 17.591 10.824 ( -14.481 -8.361 3.941) 17.180 11.161 ( 2.123 1.226 -0.840) 2.592 11.396 ( 3.226 1.863 -2.959) 4.758 12.014 ( -0.666 -0.385 2.124) 2.259 12.185 ( -1.499 -0.866 -1.070) 2.035 12.449 ( -1.903 -1.099 -0.688) 2.303 12.674 ( 0.148 0.085 -2.157) 2.164 12.772 ( -1.172 -0.676 2.102) 2.500 13.345 ( 1.815 1.048 -1.571) 2.619 13.568 ( -1.931 -1.115 1.277) 2.570 14.143 ( -0.003 -0.001 0.461) 0.461 14.335 ( 1.592 0.919 3.291) 3.769 14.360 ( -0.423 -0.244 -3.573) 3.606 14.541 ( 2.517 1.453 -0.787) 3.011 14.664 ( 0.199 0.115 2.352) 2.363 15.040 ( 5.287 3.052 -0.201) 6.108 16.735 ( -0.038 -0.022 -0.550) 0.552 16.877 ( 0.781 0.451 0.296) 0.949 17.124 ( -1.913 -1.104 -0.020) 2.209 17.409 ( 6.090 3.516 -0.667) 7.064 17.666 ( -5.827 -3.364 0.331) 6.737 17.690 ( -7.874 -4.546 -0.518) 9.107 17.839 ( 1.305 0.753 -0.155) 1.514 17.924 ( -1.923 -1.110 0.704) 2.330 18.309 ( -0.602 -0.348 -0.251) 0.739 19.095 ( 2.593 1.497 -0.246) 3.004 19.221 ( 4.951 2.859 0.345) 5.728 19.493 ( -3.539 -2.043 -0.141) 4.089 ======================= Grid point 8 (5/68) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 11.063 19.162 0.000) 22.126 0.961 ( 13.480 23.348 0.000) 26.960 1.631 ( 22.143 38.353 0.000) 44.286 2.214 ( -3.802 -6.586 0.000) 7.605 2.385 ( -5.284 -9.152 0.000) 10.567 2.771 ( -9.779 -16.938 0.000) 19.559 2.800 ( -9.503 -16.460 0.000) 19.006 3.215 ( 0.270 0.468 0.000) 0.541 3.255 ( 1.334 2.311 0.000) 2.669 3.556 ( 4.044 7.004 0.000) 8.088 3.752 ( 1.734 3.004 0.000) 3.469 3.806 ( 0.766 1.327 0.000) 1.532 3.947 ( 3.212 5.563 0.000) 6.423 4.052 ( 1.840 3.188 0.000) 3.681 4.145 ( 3.793 6.569 0.000) 7.585 4.322 ( -4.360 -7.552 0.000) 8.720 4.462 ( -1.384 -2.397 0.000) 2.768 4.888 ( -4.494 -7.783 0.000) 8.987 6.211 ( -0.429 -0.744 0.000) 0.859 6.375 ( 2.226 3.855 0.000) 4.452 6.600 ( 0.830 1.438 0.000) 1.660 6.634 ( 0.453 0.785 0.000) 0.906 6.692 ( 1.164 2.016 0.000) 2.328 6.852 ( 2.485 4.305 0.000) 4.971 6.967 ( -0.848 -1.469 0.000) 1.696 7.120 ( -1.413 -2.447 0.000) 2.826 7.200 ( -0.927 -1.605 0.000) 1.854 7.257 ( -0.050 -0.087 0.000) 0.101 7.289 ( -1.610 -2.788 0.000) 3.219 7.723 ( 0.049 0.085 0.000) 0.098 7.723 ( -6.481 -11.225 0.000) 12.961 7.855 ( 0.194 0.336 0.000) 0.388 7.956 ( 4.271 7.398 0.000) 8.543 8.339 ( -2.934 -5.082 0.000) 5.868 8.442 ( -3.039 -5.265 0.000) 6.079 8.506 ( -1.262 -2.185 0.000) 2.523 8.650 ( -3.889 -6.735 0.000) 7.777 8.680 ( -0.691 -1.198 0.000) 1.383 8.757 ( -2.288 -3.963 0.000) 4.577 8.806 ( -1.776 -3.076 0.000) 3.552 9.144 ( -1.928 -3.339 0.000) 3.855 9.145 ( 0.769 1.331 0.000) 1.537 9.198 ( -0.086 -0.149 0.000) 0.172 9.299 ( 1.784 3.090 0.000) 3.568 9.477 ( 0.584 1.011 0.000) 1.167 9.478 ( 0.850 1.472 0.000) 1.700 9.568 ( 1.965 3.404 0.000) 3.931 9.780 ( 5.351 9.268 0.000) 10.701 9.970 ( 3.379 5.853 0.000) 6.759 9.995 ( 1.046 1.812 0.000) 2.093 10.100 ( 2.826 4.894 0.000) 5.651 10.204 ( 0.612 1.060 0.000) 1.224 10.346 ( -1.369 -2.371 0.000) 2.738 11.003 ( 2.567 4.446 0.000) 5.134 11.152 ( -0.664 -1.151 0.000) 1.329 11.285 ( -0.381 -0.660 0.000) 0.762 12.018 ( -1.449 -2.509 0.000) 2.897 12.308 ( -0.061 -0.106 0.000) 0.123 12.455 ( -0.792 -1.372 0.000) 1.584 12.778 ( -0.407 -0.705 0.000) 0.814 12.792 ( -4.150 -7.188 0.000) 8.300 13.263 ( 2.219 3.843 0.000) 4.437 13.645 ( -1.408 -2.440 0.000) 2.817 14.136 ( -0.053 -0.092 0.000) 0.106 14.265 ( 0.653 1.131 0.000) 1.306 14.322 ( -0.511 -0.885 0.000) 1.022 14.450 ( 3.790 6.564 0.000) 7.579 14.712 ( 4.338 7.513 0.000) 8.676 14.749 ( 3.084 5.342 0.000) 6.168 16.722 ( 0.731 1.266 0.000) 1.462 16.848 ( 0.392 0.679 0.000) 0.784 17.193 ( -1.413 -2.447 0.000) 2.825 17.251 ( 1.804 3.125 0.000) 3.609 17.795 ( 0.620 1.073 0.000) 1.239 17.936 ( -3.638 -6.301 0.000) 7.276 17.984 ( -7.486 -12.966 0.000) 14.972 18.041 ( -5.138 -8.898 0.000) 10.275 18.333 ( -0.981 -1.699 0.000) 1.962 18.950 ( 4.736 8.204 0.000) 9.473 18.997 ( 5.526 9.571 0.000) 11.052 19.613 ( -2.103 -3.642 0.000) 4.205 ======================= Grid point 9 (6/68) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 15.336 17.233 -0.712) 23.080 1.434 ( 17.771 17.428 -0.474) 24.895 1.963 ( -15.693 -5.246 1.160) 16.587 2.160 ( 4.338 -9.183 -1.261) 10.234 2.363 ( -14.356 -8.228 1.372) 16.604 2.486 ( 15.366 17.521 -0.068) 23.305 2.535 ( -0.580 -10.690 -0.321) 10.711 3.196 ( -4.992 5.999 0.078) 7.805 3.369 ( 8.075 0.304 -0.101) 8.082 3.596 ( -14.195 -0.111 0.882) 14.222 3.731 ( -0.879 8.146 -0.134) 8.195 3.872 ( 6.795 -4.633 -1.995) 8.463 4.036 ( -1.292 -6.265 1.029) 6.479 4.086 ( 7.464 1.793 -0.085) 7.677 4.217 ( -0.641 2.777 0.832) 2.969 4.278 ( 4.317 1.797 -0.117) 4.678 4.408 ( -2.371 -0.985 -0.399) 2.599 4.689 ( -8.496 -9.533 0.114) 12.770 6.197 ( -0.300 -0.626 -0.564) 0.895 6.460 ( 2.433 3.974 0.426) 4.679 6.596 ( 0.538 -3.158 -0.604) 3.260 6.670 ( -0.653 3.206 -1.601) 3.643 6.742 ( 3.564 2.201 1.757) 4.543 6.945 ( 2.203 1.410 0.781) 2.729 6.953 ( 2.009 0.791 -0.823) 2.310 7.076 ( -2.771 1.296 -1.405) 3.366 7.168 ( -4.531 -1.566 -1.718) 5.093 7.210 ( 0.255 -1.158 2.631) 2.886 7.280 ( 2.035 -1.844 0.748) 2.846 7.480 ( -8.147 -9.864 -0.638) 12.809 7.728 ( -0.418 1.488 0.341) 1.583 7.891 ( 2.964 0.905 0.323) 3.116 8.127 ( 6.093 7.244 -0.754) 9.496 8.228 ( -5.385 -2.673 0.192) 6.015 8.306 ( -5.361 -1.382 -1.753) 5.807 8.470 ( -0.712 -3.926 0.481) 4.019 8.537 ( -0.979 -6.055 1.401) 6.292 8.638 ( -6.094 -3.484 2.103) 7.328 8.713 ( 2.846 -1.666 -0.738) 3.380 8.772 ( 2.315 -2.158 -1.235) 3.397 9.065 ( -4.203 -3.299 -0.097) 5.344 9.130 ( 0.493 -3.164 -1.143) 3.400 9.239 ( 0.538 5.095 -0.442) 5.143 9.336 ( -2.640 3.775 -1.218) 4.765 9.410 ( -3.950 3.128 0.839) 5.108 9.532 ( 3.548 -3.396 1.108) 5.034 9.640 ( 4.035 -2.524 1.317) 4.938 9.954 ( 2.949 7.581 3.859) 9.003 10.037 ( 1.134 3.231 -3.906) 5.194 10.091 ( 1.834 6.965 3.528) 8.020 10.206 ( -3.270 5.381 0.058) 6.297 10.256 ( 7.220 1.247 -1.412) 7.462 10.338 ( 5.743 1.178 -1.413) 6.031 10.947 ( -10.665 -10.671 3.114) 15.405 11.113 ( 4.881 2.318 -1.718) 5.670 11.359 ( 2.515 2.460 -2.631) 4.393 11.969 ( 0.163 -4.488 1.446) 4.718 12.279 ( -4.264 3.621 -0.592) 5.626 12.453 ( 0.799 -1.503 0.097) 1.705 12.671 ( -2.351 -3.163 -3.664) 5.381 12.763 ( -0.001 -2.424 3.061) 3.905 13.335 ( 1.971 3.225 -1.297) 3.996 13.581 ( -2.290 -3.283 0.988) 4.123 14.132 ( 0.348 -1.123 0.597) 1.319 14.282 ( 1.752 -1.183 1.124) 2.394 14.315 ( 1.254 -2.319 -1.437) 3.002 14.587 ( 1.690 9.149 -0.241) 9.307 14.778 ( -4.096 10.018 2.361) 11.078 14.936 ( 9.726 2.710 -1.046) 10.151 16.746 ( 0.111 1.464 -0.455) 1.537 16.859 ( 0.742 -0.436 0.246) 0.895 17.131 ( -1.593 -3.343 -0.036) 3.703 17.346 ( 4.658 4.048 -0.383) 6.183 17.727 ( -7.454 -7.889 -0.716) 10.877 17.747 ( -6.608 -9.806 0.336) 11.829 17.828 ( 0.984 1.118 -0.046) 1.490 17.945 ( -2.132 -2.280 0.565) 3.173 18.302 ( -0.390 -1.925 -0.219) 1.976 19.083 ( 2.862 5.111 -0.247) 5.863 19.176 ( 5.484 6.695 0.300) 8.659 19.525 ( -3.441 -4.041 -0.091) 5.308 ======================= Grid point 10 (7/68) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( -2.727 4.723 -0.000) 5.453 1.600 ( -1.440 2.495 0.000) 2.881 1.877 ( -1.061 1.838 -0.000) 2.122 1.953 ( -0.774 1.341 0.000) 1.549 2.147 ( 5.479 -9.490 -0.000) 10.958 2.420 ( 5.701 -9.875 -0.000) 11.402 3.039 ( -4.604 7.975 -0.000) 9.208 3.148 ( -5.192 8.993 0.000) 10.384 3.268 ( -4.133 7.159 -0.000) 8.267 3.469 ( 1.439 -2.493 -0.000) 2.879 3.786 ( -4.615 7.994 0.000) 9.231 3.925 ( 6.095 -10.557 -0.000) 12.190 3.930 ( 3.200 -5.543 0.000) 6.401 4.193 ( -1.038 1.797 -0.000) 2.075 4.276 ( 1.157 -2.005 0.000) 2.315 4.330 ( -0.610 1.056 0.000) 1.219 4.407 ( 0.730 -1.264 -0.000) 1.460 4.481 ( 1.063 -1.841 0.000) 2.126 6.191 ( 0.223 -0.386 -0.000) 0.445 6.508 ( -0.803 1.391 -0.000) 1.606 6.576 ( 1.578 -2.732 0.000) 3.155 6.675 ( -1.780 3.084 0.000) 3.561 6.817 ( -0.205 0.354 0.000) 0.409 6.946 ( 0.491 -0.851 -0.000) 0.983 7.006 ( -0.489 0.846 0.000) 0.977 7.070 ( 1.367 -2.369 -0.000) 2.735 7.082 ( -1.828 3.166 0.000) 3.656 7.223 ( 0.952 -1.649 -0.000) 1.904 7.309 ( 1.186 -2.054 0.000) 2.372 7.317 ( 0.646 -1.118 -0.000) 1.291 7.734 ( -1.323 2.292 0.000) 2.647 7.934 ( 1.538 -2.663 -0.000) 3.075 8.150 ( -1.146 1.985 -0.000) 2.292 8.195 ( -2.272 3.935 0.000) 4.544 8.345 ( -1.154 1.998 -0.000) 2.307 8.404 ( 1.296 -2.244 0.000) 2.592 8.469 ( 0.777 -1.346 -0.000) 1.554 8.557 ( 2.299 -3.983 -0.000) 4.599 8.726 ( 3.403 -5.895 -0.000) 6.807 8.819 ( -0.853 1.477 0.000) 1.705 8.978 ( 0.433 -0.751 -0.000) 0.867 9.122 ( 1.849 -3.202 0.000) 3.697 9.293 ( -3.511 6.082 0.000) 7.023 9.297 ( -2.958 5.123 -0.000) 5.916 9.404 ( -0.542 0.939 0.000) 1.084 9.543 ( 2.688 -4.656 -0.000) 5.376 9.660 ( 2.479 -4.294 0.000) 4.959 10.007 ( -2.092 3.623 0.000) 4.184 10.068 ( -2.957 5.122 -0.000) 5.914 10.174 ( -3.306 5.726 0.000) 6.612 10.191 ( 0.990 -1.715 -0.000) 1.981 10.262 ( -1.242 2.151 -0.000) 2.483 10.617 ( 1.758 -3.046 -0.000) 3.517 10.635 ( 1.490 -2.580 0.000) 2.980 11.179 ( -0.596 1.033 -0.000) 1.192 11.387 ( 1.676 -2.902 0.000) 3.351 11.946 ( 2.368 -4.102 -0.000) 4.737 12.260 ( -3.568 6.179 -0.000) 7.135 12.442 ( -0.064 0.110 0.000) 0.128 12.648 ( 1.414 -2.449 -0.000) 2.828 12.745 ( 0.960 -1.662 0.000) 1.920 13.376 ( -1.137 1.970 0.000) 2.275 13.535 ( 1.233 -2.136 -0.000) 2.467 14.129 ( 0.804 -1.392 -0.000) 1.607 14.295 ( 1.626 -2.816 -0.000) 3.251 14.313 ( 1.360 -2.356 0.000) 2.721 14.652 ( -4.329 7.498 -0.000) 8.657 14.789 ( -5.392 9.339 0.000) 10.784 15.046 ( 1.390 -2.407 -0.000) 2.779 16.752 ( -0.938 1.625 0.000) 1.876 16.865 ( 0.938 -1.625 -0.000) 1.876 17.096 ( 0.879 -1.523 0.000) 1.759 17.446 ( 0.247 -0.428 0.000) 0.495 17.593 ( 1.509 -2.614 -0.000) 3.018 17.622 ( 1.262 -2.186 -0.000) 2.524 17.852 ( -0.305 0.528 0.000) 0.610 17.907 ( 0.343 -0.594 -0.000) 0.686 18.288 ( 0.804 -1.393 -0.000) 1.609 19.135 ( -1.203 2.083 0.000) 2.405 19.277 ( -1.458 2.526 -0.000) 2.917 19.454 ( 1.007 -1.744 0.000) 2.013 ======================= Grid point 17 (8/68) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 10.871 18.829 0.000) 21.742 1.745 ( 4.506 7.804 0.000) 9.011 1.869 ( -6.354 -11.006 0.000) 12.708 1.917 ( 0.634 1.098 0.000) 1.267 2.182 ( -6.276 -10.870 0.000) 12.551 2.207 ( -6.907 -11.963 0.000) 13.813 3.047 ( 15.306 26.510 0.000) 30.611 3.341 ( 3.825 6.625 0.000) 7.650 3.354 ( -0.716 -1.239 0.000) 1.431 3.586 ( -4.083 -7.073 0.000) 8.167 3.640 ( -5.595 -9.690 0.000) 11.189 3.829 ( -2.719 -4.709 0.000) 5.437 3.967 ( 2.523 4.371 0.000) 5.047 4.151 ( 2.843 4.924 0.000) 5.686 4.245 ( -0.492 -0.852 0.000) 0.983 4.338 ( 1.746 3.024 0.000) 3.491 4.393 ( -0.161 -0.279 0.000) 0.322 4.487 ( -5.437 -9.417 0.000) 10.874 6.186 ( -0.177 -0.306 0.000) 0.353 6.522 ( 0.946 1.638 0.000) 1.891 6.543 ( -0.946 -1.639 0.000) 1.893 6.752 ( 1.821 3.154 0.000) 3.642 6.777 ( 1.706 2.955 0.000) 3.412 6.939 ( -0.047 -0.082 0.000) 0.095 7.006 ( 0.098 0.170 0.000) 0.197 7.048 ( -1.713 -2.966 0.000) 3.425 7.146 ( -0.243 -0.422 0.000) 0.487 7.177 ( -0.427 -0.740 0.000) 0.855 7.271 ( 0.471 0.815 0.000) 0.942 7.324 ( -2.943 -5.097 0.000) 5.886 7.781 ( 2.026 3.509 0.000) 4.052 7.880 ( -1.284 -2.224 0.000) 2.568 8.184 ( -0.790 -1.369 0.000) 1.581 8.285 ( 0.921 1.596 0.000) 1.842 8.288 ( 3.595 6.226 0.000) 7.189 8.403 ( -3.230 -5.594 0.000) 6.459 8.456 ( 1.135 1.966 0.000) 2.270 8.578 ( -3.153 -5.461 0.000) 6.306 8.590 ( -2.875 -4.980 0.000) 5.751 8.834 ( 2.996 5.189 0.000) 5.992 9.014 ( -1.367 -2.368 0.000) 2.735 9.056 ( -1.923 -3.331 0.000) 3.846 9.345 ( 2.777 4.811 0.000) 5.555 9.391 ( 0.858 1.485 0.000) 1.715 9.438 ( -0.768 -1.330 0.000) 1.536 9.462 ( -0.815 -1.412 0.000) 1.631 9.591 ( -1.233 -2.135 0.000) 2.465 10.077 ( 2.278 3.945 0.000) 4.555 10.089 ( 1.624 2.813 0.000) 3.248 10.182 ( -2.347 -4.065 0.000) 4.694 10.241 ( 2.234 3.870 0.000) 4.469 10.361 ( 4.466 7.736 0.000) 8.933 10.426 ( 4.408 7.634 0.000) 8.815 10.688 ( -8.491 -14.708 0.000) 16.983 11.197 ( 3.166 5.484 0.000) 6.332 11.337 ( -2.392 -4.144 0.000) 4.785 11.902 ( -1.106 -1.916 0.000) 2.212 12.351 ( 1.935 3.352 0.000) 3.871 12.431 ( -0.812 -1.406 0.000) 1.623 12.616 ( -0.927 -1.605 0.000) 1.854 12.724 ( -0.750 -1.300 0.000) 1.501 13.404 ( 2.096 3.630 0.000) 4.192 13.504 ( -2.360 -4.088 0.000) 4.720 14.109 ( -0.470 -0.814 0.000) 0.939 14.272 ( 0.065 0.112 0.000) 0.130 14.286 ( -0.480 -0.831 0.000) 0.959 14.745 ( 3.159 5.472 0.000) 6.318 14.937 ( 1.559 2.700 0.000) 3.118 14.968 ( 1.446 2.505 0.000) 2.893 16.781 ( 1.075 1.862 0.000) 2.150 16.835 ( -0.990 -1.714 0.000) 1.980 17.077 ( -0.985 -1.706 0.000) 1.969 17.426 ( 2.134 3.697 0.000) 4.269 17.582 ( -3.027 -5.243 0.000) 6.054 17.595 ( -2.881 -4.989 0.000) 5.761 17.857 ( 0.975 1.689 0.000) 1.950 17.902 ( -1.158 -2.005 0.000) 2.315 18.272 ( -0.522 -0.905 0.000) 1.045 19.158 ( 1.230 2.131 0.000) 2.461 19.305 ( 3.407 5.901 0.000) 6.814 19.435 ( -2.808 -4.864 0.000) 5.617 ======================= Grid point 55 (9/68) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 0.000 0.000 25.011) 25.011 0.518 ( 0.000 0.000 25.190) 25.190 0.887 ( 0.000 -0.000 43.742) 43.742 2.442 ( 0.000 0.000 9.334) 9.334 2.653 ( 0.000 -0.000 5.737) 5.737 3.149 ( 0.000 -0.000 1.252) 1.252 3.162 ( 0.000 0.000 2.009) 2.009 3.392 ( 0.000 0.000 -2.296) 2.296 3.444 ( 0.000 -0.000 -0.334) 0.334 3.450 ( 0.000 -0.000 6.591) 6.591 3.557 ( 0.000 -0.000 -2.609) 2.609 3.584 ( 0.000 0.000 -0.722) 0.722 3.751 ( 0.000 0.000 2.751) 2.751 3.947 ( 0.000 -0.000 1.442) 1.442 3.960 ( 0.000 0.000 1.963) 1.963 4.446 ( 0.000 -0.000 -4.117) 4.117 4.544 ( 0.000 -0.000 0.558) 0.558 5.123 ( 0.000 0.000 0.213) 0.213 6.144 ( 0.000 0.000 -5.672) 5.672 6.244 ( 0.000 -0.000 -0.805) 0.805 6.461 ( 0.000 0.000 -9.112) 9.112 6.536 ( 0.000 0.000 -2.695) 2.695 6.682 ( 0.000 -0.000 -1.091) 1.091 6.774 ( 0.000 -0.000 1.843) 1.843 6.875 ( 0.000 0.000 -9.829) 9.829 6.998 ( 0.000 -0.000 -3.851) 3.851 7.122 ( 0.000 0.000 -8.293) 8.293 7.300 ( 0.000 -0.000 -0.465) 0.465 7.718 ( 0.000 -0.000 4.432) 4.432 7.766 ( 0.000 -0.000 2.855) 2.855 7.801 ( 0.000 -0.000 5.142) 5.142 7.889 ( 0.000 0.000 -9.775) 9.775 7.989 ( 0.000 -0.000 -2.229) 2.229 8.401 ( 0.000 -0.000 -6.957) 6.957 8.442 ( 0.000 -0.000 -4.915) 4.915 8.525 ( 0.000 0.000 -2.074) 2.074 8.621 ( 0.000 0.000 5.175) 5.175 8.681 ( 0.000 -0.000 -16.911) 16.911 8.719 ( 0.000 0.000 0.538) 0.538 9.013 ( 0.000 -0.000 9.480) 9.480 9.107 ( 0.000 0.000 -1.180) 1.180 9.159 ( 0.000 -0.000 -1.889) 1.889 9.322 ( 0.000 0.000 0.033) 0.033 9.331 ( 0.000 -0.000 6.245) 6.245 9.408 ( 0.000 0.000 7.904) 7.904 9.448 ( 0.000 -0.000 5.806) 5.806 9.709 ( 0.000 -0.000 13.673) 13.673 9.836 ( 0.000 0.000 -3.569) 3.569 9.908 ( 0.000 0.000 0.910) 0.910 9.986 ( 0.000 0.000 4.813) 4.813 10.218 ( 0.000 -0.000 1.089) 1.089 10.253 ( 0.000 0.000 2.172) 2.172 10.280 ( 0.000 -0.000 -10.426) 10.426 10.805 ( 0.000 0.000 -6.620) 6.620 11.174 ( 0.000 -0.000 12.464) 12.464 11.280 ( 0.000 0.000 4.597) 4.597 11.985 ( 0.000 -0.000 -0.564) 0.564 12.207 ( 0.000 -0.000 -5.868) 5.868 12.378 ( 0.000 0.000 2.852) 2.852 12.469 ( 0.000 0.000 -4.560) 4.560 12.927 ( 0.000 0.000 -8.473) 8.473 13.198 ( 0.000 -0.000 4.992) 4.992 13.249 ( 0.000 -0.000 -7.077) 7.077 14.069 ( 0.000 -0.000 -2.633) 2.633 14.088 ( 0.000 -0.000 -3.491) 3.491 14.406 ( 0.000 -0.000 7.389) 7.389 14.454 ( 0.000 -0.000 6.666) 6.666 14.549 ( 0.000 0.000 1.568) 1.568 14.615 ( 0.000 0.000 5.514) 5.514 16.715 ( 0.000 0.000 2.220) 2.220 17.151 ( 0.000 0.000 -0.250) 0.250 17.153 ( 0.000 -0.000 -0.033) 0.033 17.350 ( 0.000 0.000 7.010) 7.010 17.776 ( 0.000 0.000 0.407) 0.407 17.891 ( 0.000 -0.000 -1.504) 1.504 18.353 ( 0.000 0.000 -1.346) 1.346 18.390 ( 0.000 0.000 -5.842) 5.842 18.409 ( 0.000 0.000 -4.749) 4.749 18.579 ( 0.000 -0.000 -5.364) 5.364 18.586 ( 0.000 0.000 -5.029) 5.029 19.675 ( 0.000 -0.000 -3.206) 3.206 ======================= Grid point 56 (10/68) ======================= q-point: ( 0.14 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 14.470 8.354 18.541) 24.959 0.739 ( 15.488 8.942 19.157) 26.207 1.251 ( 28.947 16.712 26.650) 42.748 2.399 ( -3.810 -2.200 9.348) 10.332 2.584 ( -5.747 -3.318 5.999) 8.946 3.041 ( -12.888 -7.441 1.962) 15.011 3.055 ( -10.916 -6.302 -0.376) 12.610 3.231 ( -6.287 -3.630 0.287) 7.265 3.283 ( -0.823 -0.475 1.506) 1.781 3.501 ( 3.908 2.257 5.400) 7.038 3.693 ( 4.472 2.582 -2.718) 5.835 3.718 ( 4.639 2.678 -0.005) 5.357 3.846 ( 7.764 4.483 1.056) 9.027 4.004 ( 4.987 2.879 -0.481) 5.779 4.038 ( 5.267 3.041 2.457) 6.560 4.402 ( -4.108 -2.372 -3.739) 6.040 4.503 ( -3.108 -1.795 0.445) 3.617 5.030 ( -6.045 -3.490 2.275) 7.342 6.162 ( 0.711 0.411 -4.274) 4.352 6.289 ( 2.828 1.633 -2.942) 4.395 6.484 ( 1.563 0.902 -9.070) 9.248 6.539 ( 1.006 0.581 -2.423) 2.687 6.694 ( 1.229 0.710 -1.578) 2.123 6.789 ( 1.329 0.767 0.192) 1.547 6.878 ( 0.266 0.153 -8.566) 8.571 7.041 ( 0.245 0.142 -5.507) 5.515 7.111 ( 0.290 0.168 -9.100) 9.106 7.286 ( -1.160 -0.670 -1.056) 1.706 7.491 ( -9.933 -5.735 6.722) 13.295 7.753 ( -1.236 -0.714 1.757) 2.264 7.865 ( -2.649 -1.530 0.191) 3.065 7.895 ( -0.545 -0.315 2.083) 2.176 7.908 ( 0.519 0.300 1.487) 1.603 8.311 ( -5.756 -3.323 -8.095) 10.475 8.500 ( -3.224 -1.861 0.601) 3.771 8.553 ( 6.410 3.701 -6.251) 9.688 8.635 ( 1.553 0.897 -7.053) 7.278 8.679 ( -1.647 -0.951 1.706) 2.554 8.758 ( -0.809 -0.467 -4.980) 5.067 8.904 ( -6.236 -3.600 6.803) 9.906 9.043 ( -3.108 -1.795 -1.153) 3.770 9.204 ( 2.533 1.463 -1.569) 3.320 9.273 ( -4.225 -2.439 4.597) 6.703 9.353 ( 0.859 0.496 5.111) 5.206 9.461 ( 1.535 0.886 4.052) 4.423 9.482 ( 2.932 1.693 5.201) 6.205 9.695 ( -0.581 -0.335 6.145) 6.181 9.785 ( 1.168 0.674 6.422) 6.562 9.876 ( -0.490 -0.283 0.711) 0.909 10.020 ( 2.787 1.609 3.971) 5.112 10.147 ( 0.288 0.167 8.081) 8.088 10.228 ( -0.723 -0.417 2.118) 2.277 10.280 ( -0.101 -0.058 -9.326) 9.327 10.889 ( 7.950 4.590 -8.965) 12.832 11.028 ( -1.154 -0.666 8.512) 8.615 11.398 ( -2.832 -1.635 4.157) 5.289 12.105 ( 2.581 1.490 0.356) 3.002 12.237 ( -0.218 -0.126 -5.168) 5.174 12.427 ( -1.545 -0.892 -6.765) 6.996 12.524 ( 3.804 2.196 -8.856) 9.885 12.978 ( -1.743 -1.007 -6.803) 7.094 13.094 ( 1.255 0.725 -2.008) 2.476 13.448 ( 7.591 4.383 -9.976) 13.280 14.131 ( 3.816 2.203 -2.395) 5.015 14.188 ( 7.595 4.385 -4.295) 9.765 14.360 ( -2.768 -1.598 6.329) 7.090 14.473 ( 0.627 0.362 5.789) 5.834 14.632 ( 6.538 3.775 2.185) 7.860 14.680 ( 4.717 2.723 4.201) 6.879 16.727 ( 1.008 0.582 2.563) 2.815 17.037 ( -5.110 -2.950 9.388) 11.089 17.175 ( 2.292 1.323 -0.507) 2.695 17.326 ( -2.311 -1.334 7.005) 7.496 17.782 ( 0.533 0.308 0.251) 0.665 17.915 ( -0.904 -0.522 -4.745) 4.858 18.171 ( -11.527 -6.655 -3.459) 13.752 18.209 ( -11.929 -6.887 -2.851) 14.067 18.339 ( -1.190 -0.687 -1.696) 2.183 18.732 ( 8.567 4.946 -6.642) 11.916 18.780 ( 10.195 5.886 -5.411) 12.956 19.598 ( -4.531 -2.616 -4.745) 7.063 ======================= Grid point 57 (11/68) ======================= q-point: ( 0.29 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 15.314 8.841 17.774) 25.072 1.190 ( 21.469 12.395 8.246) 26.126 1.958 ( 27.438 15.841 11.593) 33.737 2.255 ( -7.607 -4.392 9.563) 12.984 2.449 ( -3.642 -2.103 6.706) 7.916 2.654 ( -18.871 -10.895 3.210) 22.026 2.767 ( -12.026 -6.943 0.480) 13.894 3.155 ( -1.984 -1.145 0.887) 2.457 3.348 ( 4.807 2.775 1.092) 5.657 3.602 ( 2.935 1.695 3.986) 5.232 3.691 ( -4.823 -2.785 -0.482) 5.590 3.817 ( 5.206 3.005 -1.525) 6.201 4.031 ( 8.247 4.761 0.657) 9.545 4.098 ( 2.531 1.462 0.780) 3.025 4.175 ( 5.059 2.921 -0.358) 5.852 4.285 ( -4.052 -2.339 -1.280) 4.851 4.423 ( -3.780 -2.183 -0.606) 4.407 4.863 ( -9.019 -5.207 2.224) 10.649 6.177 ( 0.775 0.448 -1.381) 1.646 6.364 ( 3.713 2.143 -3.950) 5.829 6.511 ( 0.825 0.476 -8.207) 8.262 6.581 ( 2.045 1.181 -2.532) 3.462 6.728 ( 1.613 0.931 -1.769) 2.569 6.835 ( 2.433 1.404 -6.257) 6.858 6.913 ( 2.849 1.645 -2.694) 4.252 6.995 ( -2.200 -1.270 -5.032) 5.636 7.107 ( -1.771 -1.023 -6.440) 6.757 7.260 ( -0.647 -0.373 -2.623) 2.728 7.344 ( -3.662 -2.114 3.286) 5.355 7.631 ( -12.362 -7.137 -1.961) 14.409 7.730 ( -0.997 -0.575 1.028) 1.543 7.935 ( 2.568 1.483 4.798) 5.640 8.017 ( 5.894 3.403 1.666) 7.007 8.202 ( -3.664 -2.116 -5.338) 6.812 8.379 ( -6.584 -3.801 2.065) 7.878 8.581 ( -4.761 -2.749 0.558) 5.526 8.648 ( -0.157 -0.090 2.767) 2.773 8.675 ( 1.196 0.691 -4.389) 4.601 8.720 ( 0.282 0.163 -2.407) 2.429 8.811 ( -2.398 -1.385 3.317) 4.321 9.028 ( 0.920 0.531 -4.840) 4.955 9.146 ( -5.733 -3.310 4.352) 7.922 9.223 ( -1.009 -0.583 0.402) 1.233 9.357 ( -0.788 -0.455 6.115) 6.182 9.438 ( -1.029 -0.594 3.953) 4.127 9.566 ( 3.437 1.985 2.384) 4.630 9.773 ( -1.450 -0.837 -0.396) 1.721 9.807 ( 7.489 4.324 -1.446) 8.768 9.892 ( 0.490 0.283 -2.021) 2.099 10.109 ( 1.434 0.828 5.089) 5.352 10.180 ( -1.547 -0.893 2.230) 2.858 10.229 ( 8.598 4.964 4.621) 10.951 10.287 ( -0.422 -0.243 -5.841) 5.861 11.068 ( 4.176 2.411 1.356) 5.010 11.134 ( 11.180 6.455 -4.264) 13.595 11.245 ( -9.378 -5.414 8.375) 13.689 12.108 ( -1.430 -0.826 -1.385) 2.155 12.191 ( -3.423 -1.976 0.271) 3.962 12.390 ( -1.884 -1.088 -8.612) 8.882 12.565 ( 1.779 1.027 -5.194) 5.585 12.889 ( -3.949 -2.280 -0.605) 4.600 13.161 ( 2.512 1.451 -8.193) 8.691 13.549 ( 2.165 1.250 -6.500) 6.965 14.220 ( 3.201 1.848 2.386) 4.399 14.273 ( -0.802 -0.463 0.464) 1.036 14.355 ( 3.117 1.799 2.595) 4.437 14.495 ( 1.626 0.939 3.123) 3.644 14.721 ( 1.784 1.030 2.126) 2.960 14.867 ( 9.927 5.732 3.658) 12.033 16.756 ( 1.373 0.793 3.643) 3.973 16.976 ( -0.938 -0.541 9.488) 9.550 17.251 ( 0.384 0.221 2.360) 2.401 17.261 ( 0.898 0.519 3.014) 3.188 17.787 ( -7.653 -4.418 -4.312) 9.832 17.801 ( -0.421 -0.243 -1.144) 1.243 17.925 ( -11.324 -6.538 -1.270) 13.137 18.004 ( -4.454 -2.571 -0.575) 5.175 18.310 ( -1.174 -0.678 -1.608) 2.103 18.904 ( 6.372 3.679 -7.533) 10.530 18.996 ( 8.460 4.884 -6.586) 11.781 19.496 ( -4.584 -2.647 -8.011) 9.602 ======================= Grid point 58 (12/68) ======================= q-point: ( 0.43 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 17.652 10.191 12.697) 24.013 1.677 ( 20.839 12.031 4.291) 24.442 1.876 ( -16.527 -9.542 11.001) 22.028 2.177 ( -18.443 -10.648 2.348) 21.426 2.356 ( -1.583 -0.914 9.473) 9.648 2.568 ( -4.594 -2.653 1.537) 5.523 2.749 ( 25.080 14.480 4.284) 29.275 3.129 ( -0.395 -0.228 1.911) 1.964 3.325 ( -16.076 -9.281 -0.583) 18.572 3.494 ( 0.967 0.558 1.458) 1.836 3.718 ( 2.419 1.396 3.993) 4.873 3.927 ( 4.268 2.464 -3.213) 5.883 4.057 ( -3.997 -2.307 -1.715) 4.923 4.173 ( 0.694 0.401 1.740) 1.916 4.260 ( 6.200 3.580 0.830) 7.207 4.314 ( 0.603 0.348 -0.540) 0.881 4.378 ( 3.689 2.130 -0.159) 4.262 4.623 ( -11.435 -6.602 2.656) 13.469 6.200 ( 1.171 0.676 0.903) 1.626 6.431 ( 1.244 0.718 -5.517) 5.701 6.528 ( 1.140 0.658 -6.311) 6.447 6.615 ( 0.993 0.573 -2.348) 2.613 6.768 ( 0.650 0.375 -4.169) 4.236 6.864 ( 1.191 0.688 -6.267) 6.416 6.975 ( 0.845 0.488 -4.221) 4.332 7.002 ( 2.191 1.265 -1.575) 2.980 7.067 ( 0.228 0.132 -3.451) 3.461 7.261 ( -0.432 -0.250 -0.470) 0.685 7.292 ( -0.824 -0.476 -3.149) 3.289 7.359 ( -9.545 -5.511 -2.205) 11.240 7.709 ( -0.743 -0.429 0.209) 0.884 8.011 ( 2.094 1.209 4.695) 5.281 8.085 ( 0.828 0.478 -2.986) 3.135 8.189 ( 1.214 0.701 2.573) 2.931 8.265 ( -1.086 -0.627 1.722) 2.130 8.496 ( -2.487 -1.436 0.889) 3.006 8.598 ( -3.751 -2.166 -0.556) 4.367 8.652 ( -1.073 -0.620 9.045) 9.129 8.776 ( 1.275 0.736 1.089) 1.832 8.783 ( 1.234 0.712 -3.171) 3.476 9.012 ( -2.307 -1.332 -2.218) 3.467 9.082 ( -0.051 -0.029 -1.580) 1.581 9.191 ( -0.628 -0.363 0.555) 0.913 9.332 ( -0.755 -0.436 6.275) 6.336 9.444 ( 1.114 0.643 3.318) 3.558 9.604 ( -0.452 -0.261 0.986) 1.115 9.740 ( -1.049 -0.606 0.623) 1.362 9.862 ( -1.905 -1.100 -6.929) 7.269 9.998 ( 7.151 4.129 -6.267) 10.366 10.097 ( -1.433 -0.827 2.514) 3.010 10.133 ( -2.398 -1.385 -1.974) 3.401 10.244 ( -2.773 -1.601 -2.933) 4.342 10.512 ( 13.941 8.049 4.660) 16.759 10.972 ( -13.050 -7.534 9.096) 17.601 11.158 ( 3.014 1.740 1.525) 3.800 11.381 ( 8.364 4.829 1.611) 9.791 12.053 ( -3.388 -1.956 -0.601) 3.958 12.134 ( -0.429 -0.248 -2.050) 2.109 12.347 ( -1.124 -0.649 -7.572) 7.683 12.620 ( 2.374 1.370 -2.536) 3.734 12.817 ( -2.219 -1.281 0.335) 2.584 13.199 ( 0.932 0.538 -10.862) 10.915 13.571 ( 0.142 0.082 -2.200) 2.206 14.212 ( -1.815 -1.048 5.641) 6.018 14.307 ( 1.678 0.969 -0.348) 1.969 14.405 ( 1.369 0.790 3.480) 3.822 14.538 ( 1.626 0.939 0.818) 2.048 14.731 ( -0.908 -0.524 2.978) 3.157 15.049 ( 4.746 2.740 1.341) 5.642 16.784 ( 1.056 0.610 5.310) 5.448 16.968 ( -0.262 -0.151 8.138) 8.143 17.186 ( -1.921 -1.109 5.783) 6.194 17.386 ( 6.006 3.468 -1.596) 7.116 17.630 ( -3.450 -1.992 -3.292) 5.168 17.683 ( -8.501 -4.908 -0.598) 9.835 17.829 ( 1.065 0.615 -0.799) 1.467 17.931 ( -2.503 -1.445 -0.095) 2.892 18.293 ( -0.210 -0.121 -1.280) 1.303 19.010 ( 2.744 1.585 -8.076) 8.675 19.150 ( 4.476 2.584 -7.168) 8.837 19.396 ( -3.510 -2.027 -9.097) 9.959 ======================= Grid point 59 (13/68) ======================= q-point: (-0.43 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( -18.182 -10.497 13.773) 25.109 1.703 ( -20.421 -11.790 5.143) 24.134 1.831 ( 16.780 9.688 8.764) 21.266 2.154 ( 18.799 10.854 2.187) 21.817 2.370 ( 2.334 1.347 9.733) 10.099 2.571 ( 4.103 2.369 1.910) 5.109 2.748 ( -26.089 -15.063 4.558) 30.468 3.104 ( 2.986 1.724 1.000) 3.590 3.348 ( 16.190 9.347 0.201) 18.696 3.471 ( -4.291 -2.478 0.410) 4.972 3.724 ( -1.907 -1.101 4.070) 4.627 3.992 ( -1.533 -0.885 -2.437) 3.011 4.045 ( 6.127 3.538 -1.515) 7.235 4.127 ( -4.539 -2.621 1.214) 5.380 4.243 ( -7.146 -4.125 0.627) 8.275 4.312 ( -1.675 -0.967 -0.877) 2.124 4.406 ( -1.907 -1.101 0.932) 2.391 4.615 ( 11.320 6.536 2.187) 13.253 6.223 ( 0.694 0.401 1.790) 1.961 6.419 ( -1.595 -0.921 -5.011) 5.339 6.541 ( -1.183 -0.683 -7.037) 7.169 6.642 ( 1.620 0.935 -2.771) 3.343 6.722 ( -3.302 -1.906 -4.498) 5.897 6.899 ( 0.525 0.303 -4.893) 4.930 6.955 ( -2.676 -1.545 -5.131) 5.989 7.025 ( -2.927 -1.690 -1.965) 3.910 7.096 ( 4.956 2.861 -2.583) 6.279 7.212 ( -0.886 -0.512 -0.866) 1.340 7.246 ( -0.118 -0.068 -4.333) 4.335 7.410 ( 8.504 4.910 -1.134) 9.885 7.703 ( 0.254 0.146 0.200) 0.355 7.981 ( -3.151 -1.819 3.572) 5.099 8.112 ( 0.977 0.564 -0.949) 1.474 8.215 ( -1.325 -0.765 0.835) 1.743 8.302 ( 4.518 2.608 0.950) 5.303 8.435 ( -1.692 -0.977 4.161) 4.597 8.585 ( 1.745 1.008 -0.675) 2.125 8.658 ( 2.329 1.345 7.830) 8.279 8.744 ( -1.997 -1.153 -0.556) 2.373 8.841 ( 1.763 1.018 -0.047) 2.036 9.031 ( 4.719 2.725 -0.873) 5.519 9.086 ( 0.904 0.522 -1.327) 1.688 9.197 ( 0.135 0.078 -1.430) 1.438 9.324 ( -0.361 -0.208 4.767) 4.786 9.473 ( 1.106 0.639 5.399) 5.548 9.555 ( -3.287 -1.898 -1.407) 4.048 9.711 ( -1.931 -1.115 0.308) 2.251 9.801 ( -3.144 -1.815 -6.047) 7.054 10.006 ( -5.756 -3.323 -5.995) 8.951 10.078 ( -1.555 -0.898 1.854) 2.581 10.129 ( 1.874 1.082 -5.593) 5.997 10.216 ( 1.528 0.882 -2.598) 3.141 10.643 ( -12.740 -7.356 9.705) 17.624 10.838 ( 11.195 6.463 4.286) 13.619 11.189 ( -0.442 -0.255 2.583) 2.633 11.480 ( 0.311 0.179 5.075) 5.087 11.980 ( -2.545 -1.470 -2.074) 3.597 12.173 ( 3.370 1.946 -1.596) 4.206 12.363 ( 2.250 1.299 -8.162) 8.565 12.647 ( 0.068 0.040 -2.497) 2.498 12.804 ( 1.310 0.756 2.169) 2.644 13.202 ( -0.773 -0.446 -13.394) 13.424 13.567 ( -0.427 -0.246 -0.868) 0.998 14.173 ( -1.589 -0.917 2.718) 3.279 14.304 ( -1.929 -1.114 0.674) 2.327 14.425 ( 0.172 0.099 3.514) 3.520 14.555 ( -0.154 -0.089 1.364) 1.376 14.684 ( -2.909 -1.680 3.283) 4.697 15.054 ( -3.912 -2.258 1.503) 4.760 16.796 ( -0.417 -0.241 5.330) 5.352 16.953 ( -0.612 -0.354 6.838) 6.875 17.192 ( 2.244 1.295 6.505) 7.002 17.410 ( -5.402 -3.119 -0.524) 6.260 17.634 ( 6.924 3.997 -2.454) 8.363 17.685 ( 7.057 4.074 -1.215) 8.239 17.835 ( -1.000 -0.577 -0.451) 1.240 17.904 ( 0.632 0.365 -1.341) 1.527 18.302 ( 0.905 0.523 -0.969) 1.425 19.020 ( -1.964 -1.134 -7.599) 7.930 19.137 ( -5.298 -3.059 -7.784) 9.900 19.401 ( 3.706 2.139 -8.829) 9.812 ======================= Grid point 60 (14/68) ======================= q-point: (-0.29 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -16.537 -9.548 17.175) 25.683 1.223 ( -21.243 -12.265 9.139) 26.177 1.960 ( -28.720 -16.581 12.260) 35.357 2.226 ( 8.411 4.856 8.247) 12.741 2.429 ( 6.383 3.685 6.029) 9.522 2.641 ( 17.154 9.904 2.437) 19.957 2.790 ( 12.460 7.194 2.036) 14.531 3.160 ( 2.537 1.465 1.621) 3.348 3.339 ( -5.693 -3.287 0.294) 6.580 3.605 ( 1.913 1.105 1.817) 2.860 3.660 ( -0.447 -0.258 0.879) 1.020 3.915 ( -6.052 -3.494 0.797) 7.034 3.988 ( -6.151 -3.551 -0.655) 7.133 4.062 ( -5.454 -3.149 0.766) 6.344 4.197 ( -0.675 -0.390 -0.285) 0.830 4.259 ( 2.760 1.593 -1.848) 3.684 4.440 ( 2.936 1.695 -0.046) 3.390 4.855 ( 9.163 5.290 1.835) 10.738 6.226 ( -0.541 -0.312 0.049) 0.627 6.359 ( -3.782 -2.184 -2.841) 5.210 6.496 ( -1.551 -0.895 -9.818) 9.980 6.619 ( -3.457 -1.996 -2.171) 4.544 6.698 ( 0.233 0.135 -2.729) 2.742 6.849 ( -2.999 -1.732 -3.728) 5.089 6.924 ( 0.365 0.211 -6.681) 6.694 6.993 ( -0.706 -0.408 -6.286) 6.339 7.149 ( -0.554 -0.320 -6.315) 6.347 7.237 ( 2.128 1.229 2.374) 3.417 7.319 ( 6.714 3.876 0.101) 7.753 7.645 ( 10.913 6.301 -1.207) 12.659 7.721 ( 1.478 0.854 1.107) 2.034 7.909 ( -2.676 -1.545 4.323) 5.314 8.052 ( -6.565 -3.790 2.622) 8.021 8.221 ( 3.997 2.308 -3.673) 5.899 8.388 ( 1.516 0.875 -5.202) 5.489 8.484 ( 4.556 2.630 4.267) 6.773 8.635 ( 2.909 1.680 1.783) 3.803 8.713 ( 3.066 1.770 -0.136) 3.544 8.738 ( 0.969 0.560 1.972) 2.267 8.873 ( 0.719 0.415 -0.177) 0.849 9.109 ( -1.709 -0.987 -3.023) 3.610 9.147 ( 2.897 1.672 3.151) 4.595 9.228 ( 6.440 3.718 -0.506) 7.454 9.303 ( -1.235 -0.713 2.533) 2.907 9.460 ( -2.497 -1.442 5.494) 6.204 9.506 ( -0.259 -0.149 1.132) 1.170 9.656 ( -2.110 -1.218 1.471) 2.846 9.743 ( -1.851 -1.069 -0.326) 2.162 9.877 ( -4.507 -2.602 -5.825) 7.811 10.035 ( -2.103 -1.214 1.413) 2.810 10.145 ( 0.706 0.408 -0.862) 1.187 10.270 ( 1.413 0.816 -4.940) 5.202 10.351 ( -11.313 -6.531 10.406) 16.701 11.006 ( -0.128 -0.074 -2.331) 2.336 11.192 ( 3.044 1.757 6.246) 7.167 11.417 ( -4.750 -2.742 5.534) 7.791 11.956 ( 0.643 0.371 -2.734) 2.833 12.263 ( 3.873 2.236 -1.076) 4.599 12.406 ( 1.059 0.611 -7.494) 7.594 12.637 ( -1.163 -0.671 -6.411) 6.551 12.880 ( 5.438 3.140 4.470) 7.708 13.157 ( -3.388 -1.956 -14.450) 14.970 13.544 ( -2.087 -1.205 -4.810) 5.380 14.137 ( -1.690 -0.976 -0.558) 2.030 14.230 ( -4.032 -2.328 -1.187) 4.804 14.412 ( -1.020 -0.589 5.693) 5.813 14.528 ( -2.207 -1.274 4.723) 5.367 14.623 ( -2.088 -1.206 2.268) 3.310 14.913 ( -7.682 -4.435 3.093) 9.394 16.764 ( -1.914 -1.105 3.482) 4.124 16.958 ( 1.161 0.670 7.719) 7.835 17.257 ( 1.594 0.920 5.238) 5.552 17.283 ( -3.332 -1.924 1.904) 4.293 17.804 ( -1.285 -0.742 -0.105) 1.487 17.869 ( 12.295 7.099 -3.158) 14.544 17.894 ( 8.249 4.763 -1.603) 9.660 17.947 ( 4.896 2.827 -2.994) 6.398 18.329 ( 1.297 0.749 -0.960) 1.779 18.922 ( -6.544 -3.778 -6.468) 9.946 18.976 ( -8.216 -4.744 -7.613) 12.164 19.500 ( 4.457 2.574 -7.811) 9.354 ======================= Grid point 61 (15/68) ======================= q-point: (-0.14 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( -13.533 -7.813 19.750) 25.185 0.765 ( -17.964 -10.371 16.853) 26.726 1.243 ( -28.569 -16.495 27.478) 42.934 2.395 ( 4.322 2.496 9.143) 10.417 2.581 ( 6.034 3.484 5.905) 9.133 3.019 ( 13.758 7.943 0.275) 15.889 3.081 ( 10.076 5.817 1.644) 11.750 3.232 ( 4.788 2.764 1.433) 5.711 3.270 ( 2.218 1.281 0.153) 2.566 3.518 ( -4.502 -2.599 5.799) 7.788 3.663 ( -2.329 -1.344 -2.281) 3.526 3.755 ( -8.307 -4.796 -0.778) 9.623 3.844 ( -6.721 -3.880 0.799) 7.802 3.963 ( -2.820 -1.628 0.441) 3.286 4.068 ( -6.706 -3.872 1.819) 7.954 4.395 ( 4.850 2.800 -3.674) 6.698 4.506 ( 2.717 1.569 0.378) 3.161 5.027 ( 6.282 3.627 2.185) 7.575 6.188 ( -2.694 -1.556 -4.693) 5.631 6.284 ( -2.469 -1.426 -2.038) 3.505 6.474 ( -0.788 -0.455 -9.356) 9.400 6.549 ( -2.018 -1.165 -2.374) 3.327 6.689 ( -0.480 -0.277 -1.858) 1.939 6.796 ( -2.141 -1.236 0.705) 2.571 6.907 ( -1.534 -0.886 -11.606) 11.740 7.012 ( 0.836 0.483 -5.135) 5.225 7.121 ( -0.985 -0.569 -8.279) 8.356 7.283 ( 1.551 0.895 0.338) 1.822 7.507 ( 9.925 5.730 5.492) 12.709 7.747 ( 1.851 1.069 2.006) 2.931 7.856 ( -2.219 -1.281 2.340) 3.470 7.883 ( 7.410 4.278 -0.639) 8.581 7.923 ( -3.195 -1.845 2.856) 4.666 8.324 ( 4.676 2.700 -6.864) 8.733 8.430 ( 2.590 1.495 -6.354) 7.023 8.544 ( 0.113 0.065 -1.510) 1.516 8.668 ( -0.443 -0.256 -1.327) 1.422 8.714 ( -3.078 -1.777 -1.146) 3.734 8.805 ( -5.003 -2.888 -6.750) 8.884 8.880 ( 8.094 4.673 3.492) 9.977 9.095 ( 2.982 1.722 0.525) 3.484 9.154 ( -2.662 -1.537 1.725) 3.525 9.306 ( 1.716 0.991 1.715) 2.621 9.344 ( 0.506 0.292 3.834) 3.878 9.428 ( -0.402 -0.232 3.040) 3.075 9.492 ( -2.130 -1.230 7.556) 7.946 9.694 ( 6.064 3.501 10.982) 13.024 9.718 ( 2.151 1.242 5.645) 6.167 9.840 ( 1.601 0.924 -1.922) 2.667 10.006 ( 0.139 0.080 2.474) 2.479 10.127 ( -5.090 -2.939 9.476) 11.151 10.181 ( 1.955 1.128 -0.202) 2.266 10.295 ( -0.283 -0.164 -7.828) 7.834 10.899 ( -6.516 -3.762 -5.316) 9.213 11.180 ( -5.299 -3.059 8.620) 10.570 11.381 ( 1.252 0.723 1.610) 2.164 11.999 ( 2.369 1.367 -1.106) 2.950 12.297 ( -1.626 -0.939 -4.237) 4.635 12.440 ( 2.177 1.257 -4.812) 5.429 12.555 ( -7.757 -4.478 -10.959) 14.154 13.026 ( 1.505 0.869 -3.441) 3.854 13.045 ( -1.029 -0.594 -6.908) 7.009 13.442 ( -7.518 -4.340 -9.369) 12.772 14.090 ( -2.064 -1.192 -3.312) 4.081 14.154 ( -2.941 -1.698 -1.469) 3.701 14.394 ( -0.200 -0.116 7.035) 7.039 14.479 ( -1.633 -0.943 6.463) 6.733 14.581 ( -1.910 -1.103 1.841) 2.873 14.727 ( -8.261 -4.769 2.721) 9.919 16.727 ( -1.108 -0.640 2.527) 2.832 17.025 ( 5.457 3.151 8.462) 10.551 17.187 ( -2.752 -1.589 0.043) 3.178 17.329 ( 2.046 1.181 7.195) 7.573 17.783 ( -0.596 -0.344 0.248) 0.732 17.931 ( -1.087 -0.628 -4.195) 4.378 18.161 ( 12.657 7.307 -4.763) 15.372 18.199 ( 12.460 7.194 -2.781) 14.653 18.354 ( 0.907 0.524 -1.279) 1.653 18.736 ( -9.341 -5.393 -6.064) 12.374 18.775 ( -9.472 -5.468 -5.922) 12.437 19.599 ( 4.409 2.546 -4.701) 6.929 ======================= Grid point 63 (16/68) ======================= q-point: ( 0.14 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 8.266 15.254 18.768) 25.559 1.068 ( 10.375 20.953 10.476) 25.620 1.778 ( 19.148 32.693 14.675) 40.630 2.310 ( -2.979 -7.148 9.039) 11.902 2.453 ( -4.785 -8.917 6.458) 12.005 2.781 ( -7.188 -17.425 1.056) 18.879 2.821 ( -11.583 -14.715 2.029) 18.836 3.221 ( -0.987 1.138 0.687) 1.655 3.269 ( 2.595 1.314 1.422) 3.238 3.607 ( 2.946 6.543 4.754) 8.608 3.717 ( 3.766 0.354 -2.632) 4.608 3.820 ( -2.922 5.124 0.297) 5.906 3.951 ( 4.619 5.323 0.618) 7.075 4.047 ( 3.887 2.378 -0.134) 4.558 4.157 ( 2.024 6.370 0.999) 6.758 4.299 ( -3.001 -7.167 -2.282) 8.098 4.458 ( -2.039 -2.534 -0.327) 3.269 4.911 ( -4.411 -8.253 2.018) 9.573 6.198 ( -1.249 2.071 -1.607) 2.904 6.341 ( 2.421 3.796 -3.055) 5.441 6.493 ( 1.037 0.057 -9.111) 9.170 6.581 ( 0.319 3.438 -2.249) 4.121 6.714 ( 1.726 0.984 -1.877) 2.733 6.822 ( 0.463 2.014 -3.861) 4.379 6.898 ( -0.401 0.946 -5.885) 5.974 7.013 ( -0.019 -0.821 -6.220) 6.274 7.138 ( -0.459 1.727 -7.673) 7.879 7.253 ( -0.582 -2.420 -0.104) 2.491 7.363 ( -3.481 -6.789 3.469) 8.381 7.706 ( -6.031 -10.183 -1.067) 11.883 7.735 ( -1.141 -2.238 0.575) 2.578 7.911 ( 2.193 1.203 4.634) 5.267 7.992 ( 2.429 7.165 3.214) 8.220 8.241 ( -2.854 -3.420 -6.402) 7.799 8.428 ( -1.646 -4.006 -3.348) 5.474 8.533 ( 3.242 -3.351 0.485) 4.687 8.631 ( -4.619 -3.265 1.203) 5.784 8.700 ( -1.636 -2.831 0.654) 3.335 8.730 ( -2.552 -1.137 0.584) 2.854 8.855 ( -2.349 0.453 0.029) 2.392 9.059 ( -1.284 3.616 -3.124) 4.948 9.159 ( -1.338 -4.885 2.173) 5.511 9.249 ( -1.914 -0.374 4.345) 4.762 9.364 ( 0.986 0.109 1.743) 2.005 9.464 ( 1.857 -0.674 1.016) 2.222 9.547 ( -1.153 4.332 3.306) 5.570 9.657 ( 8.858 -4.651 7.533) 12.523 9.757 ( 1.342 0.413 -0.690) 1.564 9.873 ( 2.592 1.551 -4.016) 5.025 10.067 ( 6.352 3.006 3.431) 7.820 10.167 ( 0.327 1.738 0.719) 1.910 10.247 ( 1.102 3.457 5.174) 6.320 10.270 ( -0.873 1.388 -4.300) 4.602 10.983 ( 2.099 2.772 -1.582) 3.820 11.175 ( -1.556 6.477 1.950) 6.941 11.340 ( -4.861 -0.263 6.250) 7.922 12.018 ( 3.867 -4.989 -0.671) 6.348 12.269 ( -3.400 -1.041 -3.144) 4.746 12.422 ( -0.012 0.042 -5.513) 5.513 12.572 ( -2.948 2.105 -7.599) 8.418 12.921 ( -2.988 -4.972 1.975) 6.128 13.131 ( 2.249 2.895 -11.444) 12.017 13.535 ( 2.159 3.368 -7.024) 8.083 14.172 ( 4.158 1.056 0.308) 4.301 14.236 ( 5.771 2.250 -2.286) 6.602 14.349 ( -4.338 0.290 6.254) 7.616 14.494 ( 0.838 2.301 3.680) 4.421 14.717 ( 9.065 4.174 1.799) 10.141 14.812 ( -0.366 8.633 3.920) 9.488 16.751 ( 0.822 1.850 3.171) 3.762 16.977 ( -0.340 -2.071 9.109) 9.348 17.220 ( 0.208 1.983 0.846) 2.166 17.291 ( -1.073 -1.089 5.718) 5.919 17.795 ( 0.415 0.994 -0.001) 1.077 17.871 ( -6.696 -5.575 -4.905) 9.999 17.981 ( -5.280 -11.841 -1.369) 13.037 18.018 ( -2.861 -8.686 -2.253) 9.418 18.322 ( -1.636 -1.176 -1.160) 2.324 18.880 ( 3.714 8.254 -6.976) 11.428 18.930 ( 5.887 8.314 -6.718) 12.203 19.526 ( -2.676 -4.315 -7.329) 8.916 ======================= Grid point 64 (17/68) ======================= q-point: ( 0.29 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 12.360 15.483 14.718) 24.681 1.486 ( 15.999 16.578 5.805) 23.759 2.082 ( -14.731 -4.217 10.208) 18.411 2.215 ( 2.527 -9.469 5.962) 11.472 2.424 ( -14.193 -11.070 4.911) 18.657 2.524 ( 6.575 -0.418 3.060) 7.264 2.570 ( 9.257 7.937 4.792) 13.102 3.205 ( -4.193 5.735 0.825) 7.152 3.372 ( 6.489 0.229 0.491) 6.511 3.605 ( -13.925 -1.545 -0.307) 14.014 3.751 ( 2.167 5.473 1.878) 6.179 3.843 ( 3.280 0.130 -0.424) 3.310 4.040 ( -1.335 -7.175 -0.789) 7.341 4.106 ( 7.932 2.536 2.158) 8.603 4.225 ( 0.421 1.369 -0.176) 1.443 4.273 ( 4.725 2.767 -0.156) 5.478 4.396 ( -2.951 -0.692 -0.790) 3.132 4.715 ( -8.218 -9.534 2.400) 12.814 6.202 ( -0.146 1.445 0.838) 1.677 6.423 ( 2.011 3.609 -4.441) 6.065 6.501 ( 1.102 -1.575 -7.557) 7.797 6.619 ( 0.176 3.035 -2.228) 3.769 6.758 ( 2.216 1.689 -2.098) 3.488 6.837 ( 0.355 -1.609 -8.097) 8.263 6.945 ( 3.819 2.764 -2.502) 5.337 7.018 ( -0.321 2.895 -4.069) 5.004 7.103 ( -4.330 0.003 -4.660) 6.361 7.241 ( 1.517 -1.293 -2.631) 3.301 7.277 ( -0.528 -4.792 0.518) 4.848 7.454 ( -9.336 -9.606 -1.808) 13.517 7.719 ( -0.578 -0.424 0.086) 0.722 7.973 ( 3.238 2.172 6.132) 7.267 8.112 ( 0.735 5.798 -1.341) 5.996 8.180 ( 0.144 -0.086 -1.812) 1.820 8.319 ( -5.121 -1.715 0.871) 5.470 8.494 ( -2.391 -6.338 2.595) 7.254 8.555 ( 1.940 -4.352 0.576) 4.799 8.666 ( -1.473 -3.879 0.514) 4.181 8.709 ( 1.326 -1.726 0.830) 2.329 8.817 ( -0.813 1.668 3.938) 4.353 9.040 ( -3.712 -2.881 -0.340) 4.711 9.113 ( -1.140 3.373 -2.742) 4.494 9.226 ( -0.669 0.718 2.917) 3.078 9.359 ( -1.394 -0.241 0.545) 1.516 9.455 ( -1.651 1.978 4.193) 4.921 9.587 ( 2.042 0.289 3.494) 4.057 9.704 ( 1.812 -4.678 3.757) 6.268 9.863 ( 5.360 2.397 -10.471) 12.005 9.916 ( 2.446 2.661 -4.250) 5.579 10.143 ( -2.979 0.438 -2.199) 3.729 10.201 ( -2.407 1.300 -1.972) 3.372 10.275 ( 3.455 4.953 4.058) 7.276 10.356 ( 7.366 5.114 3.180) 9.515 10.970 ( -1.342 -10.741 0.464) 10.835 11.205 ( -1.144 2.494 9.419) 9.810 11.334 ( 1.649 8.116 0.512) 8.298 12.012 ( 1.545 -4.999 1.416) 5.420 12.191 ( -3.809 -0.321 -5.381) 6.601 12.407 ( -3.349 1.810 -7.772) 8.654 12.572 ( 2.429 -0.074 -1.428) 2.818 12.837 ( -2.305 -2.947 1.181) 3.923 13.176 ( 1.508 0.195 -11.773) 11.871 13.576 ( 0.362 1.202 -2.632) 2.916 14.224 ( 1.114 -1.029 6.919) 7.083 14.285 ( -1.120 0.689 0.235) 1.336 14.334 ( 3.811 -1.951 2.954) 5.202 14.564 ( 1.446 6.107 -0.877) 6.337 14.825 ( -2.987 7.353 1.414) 8.061 14.954 ( 8.639 2.816 2.730) 9.487 16.786 ( 0.718 2.373 4.678) 5.295 16.963 ( 0.008 -0.959 8.868) 8.920 17.186 ( -1.356 -3.707 4.877) 6.274 17.339 ( 3.405 4.444 -0.014) 5.598 17.674 ( -6.138 -6.272 -3.780) 9.555 17.749 ( -7.181 -9.519 -0.729) 11.947 17.821 ( 0.711 0.951 -0.553) 1.310 17.946 ( -1.462 -2.935 -0.446) 3.309 18.289 ( -0.574 -1.370 -1.091) 1.843 19.001 ( 2.443 5.239 -7.815) 9.721 19.103 ( 5.615 5.793 -7.494) 11.012 19.429 ( -3.631 -4.020 -8.786) 10.322 ======================= Grid point 65 (18/68) ======================= q-point: ( 0.43 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 5.192 9.034 11.911) 15.826 1.707 ( -7.374 -1.641 9.807) 12.379 1.913 ( -4.488 -0.269 3.765) 5.864 1.986 ( 1.287 2.837 3.703) 4.839 2.254 ( 5.013 -9.103 9.903) 14.355 2.443 ( 5.828 -9.211 2.348) 11.150 3.049 ( -1.969 8.586 1.087) 8.876 3.165 ( -10.235 5.079 1.797) 11.566 3.272 ( -0.938 8.403 0.606) 8.477 3.477 ( 0.713 -2.635 0.649) 2.806 3.810 ( -2.087 3.266 1.395) 4.119 3.890 ( 4.679 -2.199 -0.833) 5.237 3.957 ( 2.751 -7.159 0.829) 7.714 4.194 ( -1.150 1.195 -0.090) 1.661 4.271 ( 0.545 -2.184 -0.484) 2.302 4.327 ( -1.696 0.702 -0.374) 1.874 4.426 ( 2.748 -0.303 1.978) 3.400 4.503 ( 0.255 -2.508 2.225) 3.362 6.217 ( 0.411 0.702 2.350) 2.487 6.445 ( -1.246 0.648 -6.178) 6.336 6.519 ( 2.016 -1.804 -5.780) 6.381 6.644 ( -0.590 3.076 -2.145) 3.796 6.778 ( -2.861 0.413 -6.107) 6.756 6.852 ( 3.046 -1.596 -4.597) 5.740 7.009 ( -2.579 1.969 -3.806) 5.002 7.043 ( 0.522 -0.355 -2.982) 3.048 7.053 ( 1.785 1.313 -1.835) 2.877 7.226 ( -0.403 -3.643 -1.423) 3.932 7.241 ( -2.219 -1.978 -3.818) 4.839 7.316 ( 3.899 -0.040 -1.723) 4.263 7.708 ( -0.533 0.349 -0.701) 0.947 8.016 ( -1.087 -0.192 5.422) 5.533 8.113 ( -0.126 1.718 -1.543) 2.313 8.232 ( 0.412 3.802 2.488) 4.563 8.286 ( -0.662 1.163 -2.246) 2.614 8.449 ( 2.558 -3.037 1.833) 4.373 8.526 ( -1.529 -3.690 2.196) 4.558 8.585 ( 1.985 -3.659 6.318) 7.566 8.723 ( 3.283 -4.646 -1.315) 5.839 8.856 ( -2.125 3.769 3.565) 5.606 8.971 ( 1.815 -1.053 0.530) 2.164 9.125 ( -0.606 2.946 -1.640) 3.426 9.228 ( -2.227 1.872 -0.779) 3.012 9.345 ( 0.388 0.553 0.239) 0.717 9.463 ( -0.387 2.541 5.974) 6.503 9.588 ( -1.232 -0.825 3.729) 4.012 9.682 ( 0.982 -4.445 1.032) 4.667 9.868 ( -3.727 1.979 -9.035) 9.972 10.039 ( 1.471 -0.070 -5.929) 6.109 10.076 ( 1.443 -1.965 -8.979) 9.304 10.180 ( -4.619 5.567 1.016) 7.305 10.266 ( -5.295 4.178 0.842) 6.797 10.631 ( 13.881 3.827 2.779) 14.665 10.752 ( -6.918 -12.763 7.205) 16.206 11.225 ( -1.923 3.826 5.002) 6.585 11.436 ( 4.062 -0.227 4.604) 6.144 11.980 ( -0.211 -3.336 2.259) 4.035 12.166 ( -0.037 2.153 -6.744) 7.079 12.380 ( -1.633 3.060 -7.907) 8.635 12.614 ( 2.381 -1.857 -0.101) 3.022 12.792 ( -0.171 -0.941 1.523) 1.798 13.190 ( 0.758 -1.174 -13.526) 13.598 13.582 ( -0.584 0.799 0.074) 0.993 14.200 ( -1.683 -0.272 6.007) 6.244 14.296 ( 1.075 -0.937 1.930) 2.400 14.361 ( 2.877 -3.634 3.506) 5.811 14.615 ( -3.289 5.817 -2.507) 7.138 14.819 ( -5.574 7.098 1.981) 9.240 15.052 ( 1.533 -2.263 0.954) 2.895 16.814 ( -0.591 2.273 6.079) 6.517 16.950 ( 0.078 -1.567 7.741) 7.899 17.153 ( 1.446 -1.954 5.278) 5.811 17.439 ( 1.351 1.123 -0.653) 1.874 17.571 ( -0.472 -3.794 -2.078) 4.351 17.612 ( 2.436 -1.332 -0.960) 2.938 17.844 ( 0.072 0.803 -0.785) 1.125 17.902 ( -0.537 -1.164 -0.499) 1.376 18.280 ( 0.925 -1.051 -0.855) 1.641 19.053 ( -0.904 2.288 -7.913) 8.286 19.195 ( -1.720 1.761 -7.973) 8.344 19.359 ( 1.221 -1.485 -9.071) 9.272 ======================= Grid point 67 (19/68) ======================= q-point: (-0.43 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -19.900 -4.750 14.961) 25.346 1.502 ( -22.049 -6.936 6.306) 23.959 2.036 ( 12.749 10.344 7.823) 18.186 2.266 ( 7.589 -6.120 8.540) 12.961 2.378 ( 10.790 6.676 3.512) 13.165 2.524 ( -8.582 -3.172 3.468) 9.785 2.581 ( -2.180 -4.689 4.878) 7.109 3.204 ( -2.135 7.137 1.005) 7.517 3.373 ( -4.250 -6.454 0.317) 7.734 3.574 ( 7.541 11.543 -1.344) 13.854 3.760 ( -6.552 2.008 2.473) 7.285 3.899 ( 1.642 -6.517 0.401) 6.733 4.023 ( 4.609 -1.815 -0.015) 4.954 4.102 ( -5.525 -4.512 1.573) 7.305 4.196 ( -2.583 2.209 -1.143) 3.586 4.275 ( -3.289 -2.116 -0.400) 3.931 4.411 ( 1.687 0.619 -0.062) 1.798 4.710 ( 12.272 2.772 2.140) 12.762 6.221 ( -0.027 -0.729 1.552) 1.715 6.418 ( -3.436 0.691 -3.714) 5.106 6.503 ( -0.551 -2.190 -8.639) 8.929 6.649 ( -1.877 -0.733 -2.265) 3.032 6.724 ( -2.290 1.671 -2.722) 3.930 6.851 ( 0.600 -2.841 -6.656) 7.262 6.934 ( -4.127 -0.717 -3.804) 5.658 7.032 ( -1.856 0.782 -4.791) 5.197 7.146 ( 2.272 1.248 -4.866) 5.513 7.210 ( 1.493 0.172 1.244) 1.950 7.242 ( 3.883 0.603 -2.620) 4.723 7.475 ( 12.267 1.272 -1.222) 12.393 7.712 ( 0.458 0.740 0.173) 0.887 7.960 ( -3.796 -0.317 5.584) 6.760 8.133 ( -3.880 0.913 -1.026) 4.116 8.190 ( -1.324 -1.627 -1.316) 2.476 8.343 ( 5.400 1.314 -0.524) 5.582 8.464 ( 1.293 1.821 2.671) 3.482 8.547 ( 5.694 -1.470 1.582) 6.090 8.641 ( 4.651 -1.802 2.336) 5.508 8.719 ( 0.401 -1.424 0.359) 1.522 8.840 ( 1.345 -0.500 4.284) 4.518 9.057 ( 5.221 0.097 1.035) 5.323 9.158 ( -2.327 0.474 -3.540) 4.263 9.194 ( 0.840 2.807 1.172) 3.156 9.362 ( -0.309 1.386 -0.967) 1.718 9.466 ( -1.132 0.124 5.378) 5.497 9.577 ( -0.774 4.005 5.739) 7.041 9.639 ( -1.597 -3.438 -0.316) 3.804 9.806 ( -4.858 1.411 -6.812) 8.485 9.944 ( -4.773 -2.531 -7.613) 9.336 10.124 ( -4.090 4.068 1.782) 6.037 10.169 ( -1.061 3.518 -4.616) 5.900 10.237 ( 0.140 0.479 -2.039) 2.099 10.465 ( -9.931 -9.467 9.414) 16.639 10.913 ( 11.085 1.935 0.300) 11.256 11.201 ( -2.547 1.116 5.960) 6.577 11.434 ( -1.986 -4.745 5.037) 7.199 11.961 ( 0.348 0.611 -0.293) 0.762 12.214 ( 3.281 1.046 -4.513) 5.676 12.408 ( 0.485 2.664 -7.747) 8.206 12.606 ( 0.654 -3.961 -2.037) 4.502 12.825 ( 3.557 1.438 3.077) 4.918 13.177 ( -0.948 -1.353 -14.095) 14.192 13.574 ( -1.327 0.533 -1.572) 2.125 14.179 ( -1.541 1.690 3.515) 4.193 14.285 ( -2.169 0.280 0.964) 2.390 14.362 ( 2.182 -5.008 4.469) 7.058 14.565 ( -5.681 1.357 -0.851) 5.903 14.782 ( -7.391 7.806 2.130) 10.959 14.974 ( -5.057 -5.457 2.511) 7.852 16.795 ( -2.506 -0.165 4.616) 5.255 16.952 ( 0.686 0.436 7.802) 7.844 17.192 ( 4.093 -1.017 5.711) 7.099 17.352 ( -5.572 -2.009 0.451) 5.941 17.691 ( 11.243 1.096 -3.126) 11.720 17.744 ( 11.000 1.666 -0.973) 11.168 17.824 ( -1.580 -0.435 -0.309) 1.668 17.924 ( 2.170 1.553 -1.457) 3.040 18.296 ( 1.898 -0.780 -0.817) 2.209 19.011 ( -5.253 -0.152 -7.264) 8.965 19.091 ( -8.248 -1.153 -8.095) 11.614 19.433 ( 5.297 0.842 -8.630) 10.161 ======================= Grid point 72 (20/68) ======================= q-point: ( 0.29 0.29 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 8.985 17.497 11.941) 23.010 1.796 ( 4.454 12.230 4.633) 13.816 1.941 ( 4.333 -15.086 7.339) 17.327 2.029 ( -11.352 1.861 10.254) 15.410 2.216 ( 1.443 -14.616 3.474) 15.093 2.249 ( -11.759 -8.306 4.387) 15.050 3.060 ( 13.688 24.155 1.398) 27.799 3.322 ( 2.471 2.883 -0.797) 3.879 3.379 ( 1.000 1.950 1.557) 2.688 3.550 ( -3.149 -7.462 -2.612) 8.510 3.649 ( -6.133 -7.843 0.244) 9.960 3.856 ( -3.270 -5.324 1.976) 6.553 3.992 ( 3.222 5.357 2.625) 6.781 4.167 ( 1.992 4.230 1.369) 4.872 4.236 ( 0.253 -0.562 -0.890) 1.083 4.340 ( 2.859 2.877 0.412) 4.077 4.393 ( -0.808 0.921 0.217) 1.244 4.511 ( -5.523 -9.983 2.374) 11.653 6.221 ( 0.029 0.466 3.165) 3.200 6.467 ( 1.839 -0.718 -6.023) 6.338 6.476 ( -1.874 0.690 -6.063) 6.383 6.699 ( 1.488 4.011 -2.417) 4.913 6.782 ( 2.494 0.623 -4.319) 5.026 6.814 ( -1.577 0.068 -6.617) 6.803 7.002 ( 0.436 -0.330 -2.135) 2.204 7.043 ( 0.785 1.270 -3.150) 3.486 7.107 ( -1.963 0.319 -2.943) 3.552 7.165 ( -0.500 -3.908 -2.933) 4.912 7.236 ( 1.182 0.214 -1.949) 2.290 7.308 ( -3.708 -4.540 -2.027) 6.202 7.716 ( 0.211 0.128 -1.959) 1.974 8.012 ( 1.101 1.463 8.312) 8.511 8.145 ( -0.750 -0.783 -3.414) 3.582 8.256 ( 1.132 4.633 -1.090) 4.892 8.314 ( 2.725 -0.010 0.909) 2.873 8.377 ( -4.529 -2.937 0.354) 5.409 8.519 ( 0.753 0.130 4.734) 4.796 8.569 ( -0.200 -4.549 0.515) 4.582 8.642 ( -3.590 -3.728 3.200) 6.085 8.885 ( 2.980 4.744 4.217) 7.012 8.985 ( -2.244 -2.875 0.146) 3.650 9.133 ( -1.633 -1.789 4.114) 4.774 9.259 ( 2.428 2.536 -3.528) 4.977 9.338 ( -1.500 -1.501 -3.887) 4.429 9.517 ( 1.588 3.796 5.902) 7.195 9.585 ( -0.122 -0.310 6.100) 6.109 9.621 ( -0.735 -3.474 3.822) 5.217 9.927 ( 4.359 3.476 -11.765) 13.019 9.981 ( -0.147 3.788 -8.115) 8.956 10.075 ( -2.915 -5.515 -8.872) 10.846 10.253 ( 1.357 2.384 -0.283) 2.758 10.407 ( 12.811 4.915 3.419) 14.141 10.482 ( -7.311 9.943 3.808) 12.916 10.709 ( -4.830 -14.829 2.147) 15.743 11.283 ( 3.061 4.363 7.666) 9.336 11.394 ( -2.669 -1.607 5.332) 6.175 11.952 ( -0.073 -1.115 4.270) 4.414 12.188 ( -0.308 0.099 -9.489) 9.495 12.428 ( 0.391 0.299 -11.013) 11.024 12.572 ( -0.626 -0.009 4.396) 4.440 12.787 ( -0.620 -1.536 2.069) 2.651 13.174 ( -0.129 -0.194 -14.778) 14.780 13.592 ( 0.261 0.406 1.022) 1.130 14.204 ( 0.481 -0.505 8.571) 8.599 14.291 ( -0.836 -0.143 2.562) 2.699 14.311 ( -0.098 -0.388 1.936) 1.977 14.690 ( 2.806 4.865 -4.736) 7.346 14.932 ( 2.112 2.046 0.612) 3.003 14.991 ( 0.454 1.741 1.460) 2.317 16.844 ( 1.326 2.963 6.350) 7.131 16.930 ( -0.848 -2.195 8.495) 8.815 17.126 ( -1.241 -1.919 4.388) 4.948 17.428 ( 1.799 4.351 0.283) 4.717 17.552 ( -1.879 -5.306 -2.350) 6.100 17.593 ( -3.611 -4.962 -0.648) 6.171 17.850 ( 0.687 1.614 -0.705) 1.890 17.896 ( -0.728 -2.026 -0.586) 2.231 18.265 ( -0.538 -0.762 -0.629) 1.125 19.078 ( 1.065 2.103 -7.760) 8.110 19.216 ( 3.382 5.360 -8.700) 10.763 19.342 ( -2.807 -4.582 -8.883) 10.382 ======================= Grid point 110 (21/68) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.000 0.000 24.378) 24.378 1.011 ( 0.000 0.000 24.467) 24.467 1.714 ( -0.000 -0.000 39.147) 39.147 2.684 ( 0.000 0.000 14.138) 14.138 2.799 ( 0.000 -0.000 8.398) 8.398 3.186 ( 0.000 0.000 2.319) 2.319 3.209 ( 0.000 0.000 1.951) 1.951 3.358 ( 0.000 0.000 -0.208) 0.208 3.419 ( 0.000 -0.000 -2.120) 2.120 3.492 ( 0.000 -0.000 -3.683) 3.683 3.569 ( 0.000 0.000 -0.527) 0.527 3.631 ( 0.000 -0.000 11.209) 11.209 3.825 ( 0.000 0.000 4.460) 4.460 3.979 ( 0.000 -0.000 1.498) 1.498 4.001 ( 0.000 0.000 2.040) 2.040 4.357 ( 0.000 -0.000 -4.538) 4.538 4.536 ( 0.000 -0.000 -1.412) 1.412 5.119 ( 0.000 0.000 -0.865) 0.865 6.011 ( 0.000 0.000 -7.419) 7.419 6.203 ( 0.000 -0.000 -3.093) 3.093 6.289 ( 0.000 0.000 -7.910) 7.910 6.478 ( 0.000 -0.000 -2.703) 2.703 6.588 ( 0.000 -0.000 -7.659) 7.659 6.651 ( 0.000 0.000 -12.272) 12.272 6.825 ( 0.000 -0.000 3.428) 3.428 6.862 ( 0.000 -0.000 -9.917) 9.917 6.934 ( 0.000 0.000 -9.879) 9.879 7.219 ( 0.000 -0.000 -7.395) 7.395 7.631 ( 0.000 0.000 -12.654) 12.654 7.835 ( 0.000 -0.000 3.793) 3.793 7.862 ( 0.000 -0.000 6.377) 6.377 7.927 ( 0.000 -0.000 -3.564) 3.564 7.934 ( 0.000 -0.000 7.844) 7.844 8.285 ( 0.000 -0.000 -3.959) 3.959 8.348 ( 0.000 -0.000 -4.372) 4.372 8.371 ( 0.000 -0.000 -12.959) 12.959 8.509 ( 0.000 -0.000 0.585) 0.585 8.720 ( 0.000 0.000 4.484) 4.484 8.756 ( 0.000 0.000 2.516) 2.516 9.059 ( 0.000 -0.000 -3.708) 3.708 9.139 ( 0.000 -0.000 -0.237) 0.237 9.163 ( 0.000 0.000 5.692) 5.692 9.354 ( 0.000 0.000 2.895) 2.895 9.437 ( 0.000 -0.000 3.880) 3.880 9.514 ( 0.000 0.000 1.092) 1.092 9.582 ( 0.000 -0.000 7.445) 7.445 9.756 ( 0.000 0.000 -4.132) 4.132 9.896 ( 0.000 -0.000 5.348) 5.348 9.933 ( 0.000 0.000 1.605) 1.605 10.029 ( 0.000 -0.000 -11.835) 11.835 10.239 ( 0.000 0.000 18.343) 18.343 10.253 ( 0.000 -0.000 2.242) 2.242 10.296 ( 0.000 0.000 2.245) 2.245 10.696 ( 0.000 0.000 -4.283) 4.283 11.384 ( -0.000 -0.000 5.441) 5.441 11.450 ( 0.000 -0.000 14.883) 14.883 11.965 ( 0.000 -0.000 -1.584) 1.584 12.069 ( 0.000 -0.000 -8.190) 8.190 12.343 ( 0.000 0.000 -7.914) 7.914 12.422 ( 0.000 0.000 1.660) 1.660 12.755 ( 0.000 0.000 -8.283) 8.283 13.047 ( 0.000 -0.000 -12.995) 12.995 13.258 ( 0.000 0.000 0.549) 0.549 14.043 ( 0.000 -0.000 -0.682) 0.682 14.062 ( 0.000 -0.000 2.300) 2.300 14.567 ( 0.000 -0.000 7.260) 7.260 14.571 ( 0.000 0.000 5.302) 5.302 14.617 ( 0.000 0.000 6.153) 6.153 14.755 ( 0.000 -0.000 7.825) 7.825 16.782 ( 0.000 0.000 4.435) 4.435 17.146 ( 0.000 0.000 -0.153) 0.153 17.157 ( 0.000 -0.000 0.645) 0.645 17.528 ( 0.000 0.000 9.872) 9.872 17.795 ( 0.000 0.000 1.933) 1.933 17.853 ( 0.000 -0.000 -2.069) 2.069 18.230 ( 0.000 0.000 -9.890) 9.890 18.276 ( 0.000 0.000 -8.390) 8.390 18.318 ( 0.000 0.000 -1.933) 1.933 18.430 ( 0.000 -0.000 -9.470) 9.470 18.442 ( 0.000 -0.000 -9.316) 9.316 19.582 ( 0.000 -0.000 -6.060) 6.060 ======================= Grid point 111 (22/68) ======================= q-point: ( 0.14 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 10.066 5.811 20.584) 23.639 1.156 ( 10.873 6.278 20.927) 24.404 1.879 ( 14.096 8.138 33.515) 37.258 2.637 ( -4.088 -2.360 13.568) 14.365 2.736 ( -5.307 -3.064 8.631) 10.585 3.046 ( -11.135 -6.429 -0.396) 12.864 3.100 ( -12.803 -7.392 3.904) 15.291 3.232 ( -3.933 -2.271 0.068) 4.542 3.331 ( 0.491 0.284 3.471) 3.517 3.612 ( 2.984 1.723 -0.854) 3.550 3.657 ( 4.673 2.698 1.327) 5.557 3.707 ( 5.086 2.937 3.077) 6.630 3.895 ( 5.654 3.265 3.639) 7.475 4.011 ( 3.909 2.257 0.881) 4.599 4.078 ( 4.463 2.576 1.414) 5.344 4.319 ( -3.175 -1.833 -4.259) 5.619 4.497 ( -3.176 -1.834 -1.191) 3.856 5.059 ( -4.849 -2.800 0.485) 5.620 6.055 ( 3.215 1.856 -6.584) 7.558 6.217 ( 1.066 0.616 -4.025) 4.209 6.318 ( 2.210 1.276 -7.467) 7.891 6.484 ( 0.919 0.530 -2.914) 3.101 6.590 ( 0.620 0.358 -8.081) 8.112 6.655 ( -0.110 -0.064 -11.162) 11.163 6.830 ( 1.251 0.722 1.429) 2.032 6.902 ( 1.612 0.931 -8.826) 9.020 6.915 ( -0.563 -0.325 -10.093) 10.114 7.196 ( -2.092 -1.208 -7.607) 7.982 7.508 ( -7.399 -4.272 -5.446) 10.132 7.807 ( -5.357 -3.093 -0.182) 6.189 7.829 ( -4.237 -2.446 2.330) 5.419 7.931 ( 4.168 2.406 1.610) 5.075 7.996 ( 3.274 1.890 6.230) 7.287 8.187 ( -4.161 -2.402 -3.796) 6.123 8.416 ( 4.650 2.685 -7.546) 9.261 8.457 ( 4.026 2.324 -6.324) 7.848 8.509 ( -0.307 -0.177 0.198) 0.406 8.743 ( 0.820 0.474 2.954) 3.102 8.748 ( -1.257 -0.726 2.262) 2.687 9.007 ( -5.386 -3.110 2.265) 6.619 9.034 ( -4.255 -2.456 0.759) 4.971 9.197 ( 1.307 0.755 0.502) 1.591 9.347 ( -1.178 -0.680 3.283) 3.554 9.445 ( 0.771 0.445 3.650) 3.757 9.521 ( -0.443 -0.256 1.585) 1.666 9.602 ( 1.676 0.968 5.150) 5.502 9.664 ( -4.286 -2.475 -4.475) 6.672 9.899 ( -2.262 -1.306 2.997) 3.975 9.962 ( 2.456 1.418 6.561) 7.148 10.038 ( -0.126 -0.073 -10.729) 10.730 10.120 ( -0.119 -0.069 4.409) 4.411 10.261 ( -1.152 -0.665 2.851) 3.146 10.360 ( -1.599 -0.923 9.957) 10.127 10.771 ( 10.629 6.137 -1.771) 12.400 11.247 ( -5.534 -3.195 11.867) 13.478 11.521 ( -0.255 -0.147 7.843) 7.848 12.038 ( -1.492 -0.861 -7.334) 7.534 12.111 ( 7.418 4.283 -5.108) 9.973 12.320 ( -2.199 -1.270 -6.425) 6.908 12.437 ( 1.134 0.655 -0.574) 1.430 12.786 ( 1.901 1.098 -9.584) 9.832 12.999 ( -2.524 -1.457 -9.730) 10.157 13.328 ( 4.625 2.670 -3.939) 6.636 14.092 ( 3.782 2.184 -1.455) 4.603 14.160 ( 8.044 4.644 2.229) 9.553 14.508 ( -2.516 -1.453 7.278) 7.837 14.595 ( -0.801 -0.462 7.021) 7.082 14.700 ( 6.601 3.811 3.703) 8.474 14.791 ( 3.139 1.812 6.943) 7.833 16.804 ( 1.910 1.102 5.083) 5.541 17.141 ( -0.525 -0.303 2.282) 2.361 17.169 ( 1.752 1.011 0.288) 2.043 17.503 ( -2.424 -1.399 9.917) 10.304 17.794 ( -0.077 -0.044 1.045) 1.049 17.835 ( -3.028 -1.748 -3.352) 4.844 18.072 ( -7.168 -4.139 -6.189) 10.335 18.116 ( -10.574 -6.105 -6.326) 13.751 18.301 ( -1.167 -0.674 -1.940) 2.362 18.546 ( 7.536 4.351 -11.584) 14.488 18.617 ( 8.922 5.151 -10.745) 14.886 19.490 ( -6.998 -4.040 -6.235) 10.206 ======================= Grid point 112 (23/68) ======================= q-point: ( 0.29 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 13.951 8.054 15.820) 22.578 1.448 ( 14.911 8.609 17.120) 24.280 2.277 ( 15.848 9.150 19.306) 26.601 2.485 ( -8.306 -4.795 12.350) 15.637 2.598 ( -5.909 -3.412 7.379) 10.050 2.764 ( -12.251 -7.073 7.286) 15.912 2.788 ( -10.796 -6.233 2.923) 12.805 3.183 ( -1.277 -0.737 2.138) 2.597 3.385 ( 3.208 1.852 2.654) 4.557 3.625 ( -3.776 -2.180 -2.747) 5.154 3.744 ( 4.067 2.348 5.083) 6.920 3.791 ( 2.555 1.475 -0.064) 2.951 4.036 ( 4.319 2.493 -0.456) 5.008 4.119 ( 4.937 2.850 1.859) 5.996 4.175 ( 4.155 2.399 0.164) 4.800 4.248 ( -1.027 -0.593 -1.937) 2.271 4.408 ( -4.134 -2.387 -0.924) 4.862 4.912 ( -8.083 -4.667 2.389) 9.635 6.134 ( 3.500 2.021 -4.254) 5.868 6.255 ( 2.043 1.180 -5.381) 5.875 6.362 ( 1.670 0.964 -6.802) 7.070 6.520 ( 1.597 0.922 -4.052) 4.452 6.621 ( 0.789 0.456 -8.602) 8.650 6.664 ( 2.544 1.469 -8.899) 9.372 6.853 ( -0.985 -0.569 -7.365) 7.453 6.886 ( 1.432 0.827 -2.869) 3.312 6.970 ( 2.440 1.409 -7.049) 7.591 7.141 ( -2.054 -1.186 -8.660) 8.979 7.354 ( -5.966 -3.445 -2.976) 7.505 7.581 ( -11.970 -6.911 -3.071) 14.159 7.786 ( -1.539 -0.889 4.563) 4.897 8.018 ( 1.445 0.834 0.697) 1.809 8.049 ( 3.089 1.783 4.350) 5.625 8.165 ( 2.893 1.670 1.481) 3.654 8.400 ( -4.335 -2.503 0.735) 5.059 8.540 ( 1.826 1.054 -4.741) 5.188 8.586 ( 5.432 3.136 -3.333) 7.103 8.672 ( -4.012 -2.317 2.200) 5.129 8.756 ( 0.541 0.312 2.187) 2.274 8.885 ( -3.769 -2.176 4.997) 6.627 8.971 ( -1.897 -1.095 -0.905) 2.370 9.232 ( 1.315 0.759 -0.287) 1.545 9.262 ( -5.919 -3.417 5.638) 8.860 9.456 ( -0.718 -0.414 3.014) 3.126 9.489 ( -1.408 -0.813 1.044) 1.932 9.621 ( 0.327 0.189 -0.701) 0.796 9.649 ( 1.770 1.022 -1.684) 2.649 9.846 ( -2.494 -1.440 1.367) 3.188 9.922 ( -1.726 -0.996 3.481) 4.011 10.056 ( -0.804 -0.464 -9.419) 9.465 10.209 ( 1.055 0.609 -2.533) 2.811 10.230 ( -0.470 -0.271 5.897) 5.922 10.355 ( 6.405 3.698 6.137) 9.611 11.080 ( 12.106 6.989 2.426) 14.187 11.189 ( 1.592 0.919 7.059) 7.294 11.438 ( -5.885 -3.397 10.275) 12.319 11.981 ( -2.738 -1.581 -8.440) 9.012 12.214 ( 0.590 0.341 -2.476) 2.568 12.249 ( -3.096 -1.787 -4.048) 5.400 12.486 ( 3.242 1.872 -2.179) 4.331 12.796 ( -1.000 -0.577 -7.569) 7.657 12.972 ( -0.255 -0.147 -10.973) 10.977 13.421 ( 3.307 1.909 -6.619) 7.641 14.198 ( 4.996 2.885 -1.924) 6.082 14.345 ( 6.209 3.585 4.682) 8.563 14.467 ( -0.387 -0.224 7.678) 7.691 14.568 ( -1.405 -0.811 4.305) 4.601 14.784 ( 1.213 0.700 4.440) 4.656 14.941 ( 8.417 4.860 3.687) 10.395 16.862 ( 2.964 1.711 6.703) 7.526 17.143 ( 0.859 0.496 6.300) 6.377 17.238 ( 4.180 2.413 -0.490) 4.851 17.418 ( -4.743 -2.738 9.169) 10.680 17.686 ( -8.018 -4.629 -4.762) 10.411 17.798 ( 0.258 0.149 0.181) 0.349 17.872 ( -10.465 -6.042 -4.053) 12.745 17.976 ( -2.492 -1.439 -2.071) 3.545 18.275 ( -0.960 -0.554 -1.747) 2.069 18.696 ( 5.488 3.168 -13.011) 14.472 18.808 ( 7.756 4.478 -11.852) 14.855 19.318 ( -7.471 -4.313 -9.236) 12.638 ======================= Grid point 113 (24/68) ======================= q-point: ( 0.43 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 14.492 8.367 14.563) 22.184 1.821 ( 16.853 9.730 10.424) 22.076 2.136 ( -15.029 -8.677 14.026) 22.314 2.250 ( -16.449 -9.497 4.998) 19.640 2.588 ( -0.262 -0.151 12.592) 12.595 2.611 ( -3.881 -2.241 3.201) 5.507 2.876 ( 17.546 10.130 8.416) 21.939 3.180 ( 1.470 0.849 3.340) 3.747 3.336 ( -12.427 -7.175 1.963) 14.484 3.520 ( -0.552 -0.319 0.978) 1.168 3.822 ( 1.401 0.809 5.297) 5.539 3.857 ( 4.079 2.355 -3.332) 5.769 4.013 ( -3.206 -1.851 -2.343) 4.381 4.184 ( -0.169 -0.097 -1.071) 1.088 4.260 ( 3.523 2.034 -0.782) 4.143 4.310 ( -1.591 -0.919 0.203) 1.849 4.403 ( 9.199 5.311 2.898) 11.010 4.694 ( -10.679 -6.165 4.186) 13.022 6.207 ( 2.802 1.618 -2.823) 4.293 6.284 ( 0.060 0.035 -6.307) 6.307 6.407 ( 2.236 1.291 -5.902) 6.442 6.535 ( -0.387 -0.224 -6.078) 6.095 6.609 ( -1.038 -0.600 -9.661) 9.735 6.760 ( 3.937 2.273 -6.532) 7.958 6.838 ( 0.271 0.156 -7.429) 7.435 6.931 ( 2.548 1.471 -5.520) 6.255 7.000 ( -0.276 -0.159 -3.591) 3.605 7.133 ( 0.257 0.148 -9.497) 9.501 7.247 ( -2.635 -1.521 -3.277) 4.472 7.320 ( -8.761 -5.058 -1.956) 10.304 7.750 ( -1.279 -0.738 3.798) 4.075 8.012 ( -0.067 -0.039 -0.469) 0.475 8.166 ( 5.014 2.895 7.089) 9.152 8.242 ( 1.465 0.846 1.706) 2.402 8.297 ( -3.351 -1.935 2.051) 4.380 8.542 ( 0.516 0.298 2.557) 2.625 8.603 ( -1.648 -0.951 1.873) 2.670 8.701 ( 2.860 1.651 -4.132) 5.290 8.763 ( 0.569 0.328 -1.075) 1.259 8.839 ( -1.409 -0.814 6.870) 7.060 8.943 ( -0.080 -0.046 -1.536) 1.538 9.148 ( -2.422 -1.398 5.567) 6.230 9.240 ( -0.809 -0.467 2.721) 2.877 9.402 ( -2.539 -1.466 -0.583) 2.989 9.483 ( -0.333 -0.192 0.844) 0.927 9.626 ( 0.180 0.104 -0.102) 0.232 9.694 ( 1.352 0.781 -1.401) 2.098 9.780 ( -2.830 -1.634 -2.342) 4.021 9.923 ( 0.923 0.533 -0.620) 1.233 9.993 ( -3.818 -2.204 -7.257) 8.492 10.191 ( -0.843 -0.487 2.968) 3.124 10.208 ( -1.171 -0.676 -0.078) 1.354 10.599 ( 11.777 6.799 3.843) 14.132 11.110 ( -5.676 -3.277 5.026) 8.259 11.273 ( -0.790 -0.456 9.298) 9.342 11.455 ( 9.331 5.387 5.441) 12.071 11.927 ( -2.055 -1.187 -9.109) 9.413 12.148 ( -2.964 -1.711 0.285) 3.434 12.223 ( -1.024 -0.591 -4.514) 4.666 12.563 ( 2.892 1.670 -2.646) 4.260 12.772 ( -0.421 -0.243 -4.711) 4.736 12.961 ( -0.967 -0.559 -12.380) 12.430 13.473 ( 1.196 0.690 -7.525) 7.651 14.281 ( 1.264 0.730 0.507) 1.545 14.387 ( -0.504 -0.291 6.978) 7.002 14.490 ( -0.033 -0.019 6.134) 6.134 14.569 ( 2.394 1.382 2.241) 3.559 14.791 ( -0.485 -0.280 3.899) 3.939 15.092 ( 4.002 2.310 2.801) 5.404 16.924 ( 2.136 1.233 8.053) 8.422 17.153 ( -1.380 -0.797 9.308) 9.444 17.327 ( -1.533 -0.885 7.639) 7.842 17.353 ( 5.335 3.080 -1.393) 6.316 17.556 ( -2.336 -1.348 -3.800) 4.660 17.657 ( -7.487 -4.323 -2.044) 8.883 17.810 ( 0.633 0.366 -0.938) 1.189 17.920 ( -2.524 -1.457 -0.979) 3.075 18.264 ( 0.022 0.013 -1.513) 1.513 18.789 ( 2.551 1.473 -13.847) 14.156 18.958 ( 4.732 2.732 -11.501) 12.733 19.168 ( -4.986 -2.879 -12.846) 14.077 ======================= Grid point 114 (25/68) ======================= q-point: (-0.43 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -16.379 -9.457 13.802) 23.414 1.844 ( -17.273 -9.973 9.107) 21.926 2.045 ( 15.202 8.777 11.323) 20.889 2.248 ( 16.692 9.637 7.556) 20.702 2.590 ( 2.593 1.497 9.172) 9.648 2.646 ( 4.228 2.441 8.016) 9.386 2.892 ( -19.880 -11.478 10.010) 25.043 3.146 ( 3.104 1.792 3.335) 4.896 3.363 ( 12.142 7.010 1.707) 14.124 3.479 ( -3.940 -2.275 0.238) 4.556 3.815 ( -1.855 -1.071 3.414) 4.031 3.914 ( -0.429 -0.248 -3.584) 3.618 4.021 ( 5.110 2.950 -0.950) 5.977 4.141 ( -3.200 -1.847 -0.480) 3.726 4.258 ( -3.823 -2.207 0.252) 4.422 4.295 ( -1.510 -0.872 -0.369) 1.783 4.441 ( -5.792 -3.344 2.896) 7.288 4.676 ( 10.544 6.088 3.843) 12.767 6.254 ( -0.842 -0.486 0.560) 1.122 6.260 ( 0.083 0.048 -10.260) 10.260 6.424 ( -2.037 -1.176 -4.426) 5.013 6.518 ( 0.170 0.098 -9.287) 9.289 6.598 ( -0.259 -0.150 -7.383) 7.389 6.769 ( -0.905 -0.523 -10.233) 10.286 6.850 ( -3.681 -2.125 -2.682) 5.025 6.956 ( -2.683 -1.549 -5.013) 5.893 6.993 ( 0.902 0.521 -6.908) 6.986 7.088 ( 2.339 1.350 -9.380) 9.761 7.214 ( 0.590 0.341 -1.731) 1.860 7.367 ( 8.850 5.110 -2.869) 10.614 7.744 ( 0.767 0.443 3.787) 3.889 8.022 ( 0.485 0.280 1.350) 1.462 8.146 ( -3.310 -1.911 3.117) 4.932 8.240 ( -2.859 -1.651 1.739) 3.732 8.311 ( 2.268 1.309 1.154) 2.862 8.565 ( 0.404 0.233 7.368) 7.383 8.592 ( 1.681 0.970 0.118) 1.944 8.706 ( -1.658 -0.957 0.042) 1.915 8.779 ( -0.860 -0.497 1.244) 1.592 8.838 ( 3.767 2.175 -1.078) 4.481 9.012 ( 5.881 3.395 2.572) 7.261 9.158 ( 1.625 0.938 5.508) 5.818 9.200 ( -2.019 -1.165 1.411) 2.725 9.349 ( -1.945 -1.123 -1.638) 2.780 9.458 ( -1.805 -1.042 -3.711) 4.256 9.623 ( -0.796 -0.459 4.663) 4.752 9.701 ( 0.358 0.207 1.081) 1.158 9.736 ( -0.983 -0.567 -5.646) 5.759 9.889 ( -2.843 -1.641 -4.828) 5.839 9.983 ( 1.966 1.135 -1.419) 2.678 10.173 ( -1.428 -0.825 5.026) 5.290 10.187 ( -0.015 -0.009 -1.312) 1.312 10.778 ( -1.283 -0.741 3.234) 3.558 10.954 ( -1.993 -1.151 6.949) 7.320 11.298 ( 1.863 1.075 8.752) 9.012 11.587 ( 1.236 0.713 5.587) 5.766 11.885 ( -1.418 -0.818 -8.318) 8.478 12.138 ( 2.289 1.321 -2.518) 3.650 12.208 ( -0.071 -0.041 -5.774) 5.775 12.593 ( -0.358 -0.207 -2.889) 2.918 12.799 ( 2.911 1.681 -2.960) 4.479 12.925 ( -2.216 -1.280 -12.885) 13.137 13.473 ( -1.291 -0.745 -8.463) 8.594 14.254 ( -2.722 -1.571 4.699) 5.653 14.328 ( -4.668 -2.695 1.252) 5.533 14.516 ( 2.242 1.294 5.488) 6.068 14.614 ( 1.064 0.614 4.916) 5.067 14.763 ( -1.971 -1.138 4.795) 5.308 15.104 ( -2.802 -1.618 3.320) 4.635 16.937 ( -1.665 -0.961 8.483) 8.698 17.088 ( -2.184 -1.261 5.699) 6.232 17.348 ( 1.424 0.822 6.121) 6.338 17.400 ( -2.504 -1.446 1.656) 3.332 17.581 ( 6.352 3.667 -2.524) 7.757 17.648 ( 6.509 3.758 -2.123) 7.810 17.823 ( 0.115 0.067 -0.736) 0.748 17.873 ( -1.138 -0.657 -1.689) 2.140 18.275 ( 0.885 0.511 -1.558) 1.864 18.806 ( -1.139 -0.658 -13.698) 13.761 18.933 ( -6.126 -3.537 -12.187) 14.091 19.181 ( 5.308 3.064 -12.272) 13.717 ======================= Grid point 115 (26/68) ======================= q-point: (-0.29 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -14.532 -8.390 15.787) 23.039 1.463 ( -15.831 -9.140 14.530) 23.352 2.289 ( -10.766 -6.216 18.133) 21.985 2.444 ( 1.961 1.132 13.644) 13.830 2.577 ( 9.497 5.483 7.988) 13.568 2.732 ( 11.072 6.393 6.887) 14.522 2.852 ( 10.732 6.196 4.720) 13.261 3.213 ( 3.047 1.759 3.787) 5.169 3.351 ( -5.366 -3.098 0.990) 6.275 3.586 ( 5.377 3.104 -1.820) 6.470 3.745 ( -3.968 -2.291 3.870) 5.997 3.867 ( -3.881 -2.240 -2.184) 4.985 4.035 ( -6.736 -3.889 2.752) 8.250 4.086 ( -6.317 -3.647 1.846) 7.524 4.171 ( 4.693 2.710 -2.141) 5.827 4.233 ( -2.434 -1.405 -0.525) 2.859 4.433 ( 2.492 1.439 -0.659) 2.952 4.899 ( 8.470 4.890 2.275) 10.042 6.179 ( -4.524 -2.612 -6.032) 7.980 6.271 ( -0.726 -0.419 -6.233) 6.289 6.344 ( -3.142 -1.814 -3.481) 5.027 6.531 ( -0.660 -0.381 -7.690) 7.728 6.582 ( -0.587 -0.339 -7.665) 7.695 6.720 ( -3.882 -2.241 -7.624) 8.844 6.786 ( 1.307 0.755 -6.960) 7.122 6.899 ( -2.201 -1.270 -2.650) 3.672 6.975 ( -1.731 -0.999 -10.971) 11.151 7.171 ( 2.481 1.432 -7.847) 8.353 7.319 ( 7.823 4.517 -1.782) 9.207 7.600 ( 10.861 6.271 -3.230) 12.951 7.769 ( 1.114 0.643 3.823) 4.034 8.002 ( -2.368 -1.367 4.502) 5.267 8.099 ( -1.781 -1.028 1.968) 2.846 8.194 ( -0.573 -0.331 0.975) 1.178 8.284 ( -2.092 -1.208 -3.853) 4.547 8.552 ( -1.920 -1.109 1.030) 2.444 8.670 ( -0.754 -0.435 0.976) 1.308 8.716 ( 8.132 4.695 2.074) 9.617 8.773 ( -0.918 -0.530 0.747) 1.297 8.858 ( -3.282 -1.895 0.232) 3.797 9.087 ( -0.929 -0.536 0.670) 1.265 9.211 ( 5.991 3.459 -2.148) 7.243 9.247 ( 4.243 2.450 5.342) 7.248 9.349 ( 2.083 1.203 3.222) 4.021 9.416 ( -0.721 -0.416 -3.267) 3.371 9.601 ( -0.754 -0.435 1.128) 1.425 9.702 ( -0.859 -0.496 -0.360) 1.055 9.771 ( 4.542 2.622 4.262) 6.758 9.851 ( 0.058 0.033 0.041) 0.078 10.016 ( 0.803 0.464 -1.470) 1.738 10.131 ( -2.039 -1.177 2.847) 3.694 10.206 ( 1.501 0.867 0.323) 1.763 10.586 ( -10.443 -6.029 10.778) 16.173 10.951 ( -3.860 -2.229 -2.210) 4.975 11.360 ( 4.044 2.335 10.059) 11.090 11.526 ( -5.583 -3.223 5.865) 8.716 11.894 ( 2.547 1.471 -4.952) 5.760 12.206 ( -0.367 -0.212 -6.132) 6.146 12.224 ( 4.087 2.360 -7.239) 8.642 12.553 ( -3.060 -1.767 -3.140) 4.728 12.862 ( -3.226 -1.863 -12.707) 13.242 12.891 ( 4.715 2.722 -3.489) 6.466 13.414 ( -3.781 -2.183 -8.596) 9.642 14.178 ( -4.024 -2.323 4.619) 6.551 14.216 ( -4.368 -2.522 -0.129) 5.045 14.559 ( 1.307 0.754 7.291) 7.446 14.619 ( -0.633 -0.365 5.345) 5.395 14.703 ( -3.082 -1.779 5.248) 6.341 14.983 ( -7.298 -4.213 4.027) 9.339 16.866 ( -3.481 -2.010 6.580) 7.711 17.080 ( 0.870 0.502 4.083) 4.205 17.271 ( -4.551 -2.627 -0.255) 5.261 17.446 ( 3.576 2.064 9.816) 10.649 17.766 ( 6.234 3.599 -4.347) 8.409 17.825 ( 3.548 2.048 -0.739) 4.163 17.840 ( 6.023 3.477 -3.053) 7.595 17.888 ( 4.865 2.809 -2.468) 6.136 18.299 ( 1.063 0.614 -1.869) 2.236 18.735 ( -5.265 -3.040 -12.177) 13.610 18.767 ( -7.794 -4.500 -13.019) 15.826 19.328 ( 7.151 4.129 -8.930) 12.162 ======================= Grid point 116 (27/68) ======================= q-point: (-0.14 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -10.210 -5.895 20.074) 23.280 1.151 ( -10.986 -6.343 20.667) 24.250 1.885 ( -14.699 -8.486 33.952) 37.958 2.627 ( 5.529 3.192 12.980) 14.465 2.734 ( 5.376 3.104 8.847) 10.808 3.029 ( 12.622 7.287 0.905) 14.603 3.126 ( 11.046 6.377 2.751) 13.048 3.263 ( -0.082 -0.047 0.510) 0.518 3.293 ( 3.377 1.950 3.434) 5.197 3.610 ( -2.689 -1.552 -2.090) 3.743 3.658 ( -3.687 -2.129 2.724) 5.054 3.723 ( -7.947 -4.588 2.621) 9.543 3.893 ( -4.935 -2.849 3.734) 6.813 3.984 ( -2.489 -1.437 1.192) 3.112 4.100 ( -5.764 -3.328 1.206) 6.764 4.314 ( 3.915 2.260 -4.191) 6.165 4.499 ( 2.815 1.625 -1.187) 3.460 5.055 ( 5.226 3.017 0.520) 6.057 6.067 ( -4.517 -2.608 -7.172) 8.868 6.230 ( -2.104 -1.215 -3.852) 4.554 6.305 ( -1.093 -0.631 -7.103) 7.214 6.489 ( -1.473 -0.851 -3.384) 3.787 6.586 ( 0.339 0.196 -8.108) 8.117 6.667 ( -1.452 -0.838 -11.598) 11.718 6.815 ( 0.787 0.454 0.128) 0.917 6.879 ( -0.198 -0.114 -7.887) 7.890 6.934 ( -1.097 -0.633 -9.782) 9.864 7.207 ( 0.933 0.539 -7.397) 7.475 7.506 ( 8.018 4.629 -5.851) 10.952 7.803 ( 2.363 1.364 4.280) 5.076 7.818 ( 7.151 4.128 -3.135) 8.832 7.936 ( -3.222 -1.860 3.044) 4.807 8.011 ( -5.031 -2.905 6.451) 8.681 8.225 ( 2.841 1.640 -2.870) 4.359 8.287 ( 2.013 1.162 -6.882) 7.264 8.490 ( -3.867 -2.233 -3.631) 5.755 8.592 ( -7.081 -4.088 -4.389) 9.279 8.738 ( -0.430 -0.248 2.946) 2.988 8.757 ( -1.149 -0.663 1.346) 1.890 8.950 ( 8.522 4.920 2.440) 10.138 9.106 ( 1.391 0.803 0.089) 1.608 9.194 ( -2.093 -1.208 1.677) 2.942 9.351 ( 0.424 0.245 2.721) 2.765 9.425 ( 2.246 1.297 3.681) 4.503 9.479 ( 5.180 2.991 2.236) 6.386 9.589 ( -0.297 -0.171 1.286) 1.331 9.690 ( 1.288 0.744 -2.771) 3.145 9.879 ( 2.964 1.711 -0.751) 3.504 9.905 ( 2.674 1.544 9.633) 10.115 10.052 ( 0.588 0.339 -7.465) 7.496 10.112 ( 4.376 2.527 6.603) 8.315 10.244 ( 1.511 0.873 2.227) 2.830 10.381 ( -6.332 -3.656 13.897) 15.703 10.782 ( -8.641 -4.989 -4.668) 11.016 11.387 ( -3.954 -2.283 10.322) 11.287 11.461 ( 2.386 1.378 6.985) 7.509 11.970 ( 3.004 1.734 -3.042) 4.614 12.143 ( -5.512 -3.183 -8.629) 10.723 12.310 ( 2.952 1.704 -7.559) 8.292 12.467 ( -3.839 -2.216 -1.157) 4.581 12.789 ( -2.761 -1.594 -10.151) 10.640 12.992 ( 3.880 2.240 -8.058) 9.220 13.319 ( -4.094 -2.364 -4.675) 6.649 14.086 ( -3.388 -1.956 1.865) 4.334 14.128 ( -4.076 -2.353 0.395) 4.723 14.564 ( -1.252 -0.723 8.707) 8.826 14.598 ( -0.233 -0.135 5.744) 5.750 14.641 ( -2.209 -1.275 4.047) 4.784 14.818 ( -5.813 -3.356 6.173) 9.119 16.804 ( -1.876 -1.083 5.021) 5.468 17.116 ( 2.044 1.180 2.095) 3.156 17.188 ( -2.638 -1.523 0.290) 3.060 17.510 ( 1.749 1.010 10.000) 10.202 17.793 ( 0.165 0.096 0.896) 0.916 17.859 ( -0.389 -0.225 -2.983) 3.017 18.040 ( 10.810 6.241 -7.105) 14.362 18.113 ( 10.637 6.141 -5.576) 13.489 18.318 ( 0.483 0.279 -2.170) 2.241 18.559 ( -8.860 -5.115 -11.191) 15.162 18.602 ( -7.632 -4.406 -11.285) 14.318 19.492 ( 6.754 3.899 -6.203) 9.965 ======================= Grid point 118 (28/68) ======================= q-point: ( 0.14 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 7.754 13.688 16.406) 22.730 1.364 ( 7.695 14.189 17.683) 23.942 2.179 ( 10.743 20.177 23.889) 33.064 2.529 ( -2.328 -8.741 11.596) 14.707 2.618 ( -4.644 -7.793 9.471) 13.114 2.819 ( -5.938 -14.385 3.120) 15.872 2.882 ( -10.864 -12.874 4.456) 17.425 3.245 ( -2.583 2.564 1.792) 4.056 3.314 ( 3.968 -0.534 3.221) 5.138 3.642 ( 1.473 -0.446 -3.027) 3.396 3.726 ( 1.847 3.371 1.893) 4.285 3.815 ( 0.271 7.193 2.466) 7.609 3.982 ( 3.660 4.845 2.237) 6.471 4.057 ( 3.456 3.020 1.136) 4.729 4.171 ( 1.261 4.581 0.147) 4.753 4.244 ( -1.432 -4.852 -2.698) 5.733 4.446 ( -2.335 -2.724 -0.995) 3.723 4.953 ( -3.824 -7.592 1.870) 8.704 6.131 ( 1.026 5.042 -5.774) 7.734 6.256 ( 0.380 2.765 -5.231) 5.929 6.338 ( 1.783 0.869 -5.701) 6.036 6.516 ( 0.687 2.311 -4.611) 5.203 6.603 ( 2.146 0.813 -8.666) 8.965 6.668 ( -1.275 1.765 -8.971) 9.231 6.817 ( 1.492 -1.928 -4.761) 5.349 6.899 ( 0.838 1.247 -3.664) 3.960 6.957 ( 0.930 2.574 -10.630) 10.976 7.167 ( -2.590 -1.856 -7.721) 8.353 7.380 ( -3.342 -7.870 -2.769) 8.987 7.658 ( -6.875 -10.709 -3.391) 13.170 7.783 ( -0.033 -1.678 4.261) 4.579 8.000 ( 2.682 3.423 3.875) 5.824 8.069 ( 0.485 4.837 4.107) 6.364 8.152 ( -2.204 -0.779 -1.693) 2.887 8.342 ( 4.627 -3.450 -4.049) 7.051 8.521 ( -0.245 1.834 -0.643) 1.959 8.642 ( -1.395 5.073 -2.760) 5.941 8.723 ( -3.780 -0.193 1.511) 4.075 8.754 ( -0.675 -0.266 3.096) 3.180 8.853 ( -0.283 -4.970 1.399) 5.171 9.062 ( -3.318 1.290 2.059) 4.113 9.203 ( -0.209 -1.212 0.630) 1.382 9.318 ( -2.594 -2.447 3.403) 4.929 9.387 ( 1.598 -6.599 0.540) 6.811 9.489 ( 4.591 -0.870 0.992) 4.777 9.611 ( 1.433 0.183 0.449) 1.512 9.650 ( -2.593 1.349 -2.136) 3.620 9.843 ( -1.231 -3.982 3.126) 5.210 9.878 ( 2.416 -6.473 4.000) 7.984 10.043 ( 0.202 -0.147 -7.014) 7.019 10.168 ( 7.630 2.803 5.774) 9.971 10.216 ( -0.449 -0.987 1.007) 1.480 10.423 ( -5.394 8.146 7.678) 12.426 10.955 ( 7.817 7.048 0.210) 10.527 11.275 ( -6.781 4.000 7.672) 10.993 11.499 ( -1.688 0.074 9.105) 9.260 11.957 ( 1.796 -4.628 -5.872) 7.690 12.200 ( 1.197 1.981 -5.099) 5.600 12.259 ( -1.497 -4.319 -7.006) 8.365 12.503 ( -0.524 4.754 -1.633) 5.054 12.819 ( -1.010 1.913 -10.013) 10.244 12.946 ( 0.642 -3.693 -7.714) 8.576 13.397 ( 2.835 4.025 -7.306) 8.810 14.169 ( 3.293 5.379 -0.766) 6.353 14.232 ( 7.257 2.160 3.299) 8.259 14.517 ( -4.425 1.118 8.788) 9.902 14.579 ( -0.715 -0.743 5.136) 5.238 14.773 ( 6.574 3.852 3.435) 8.358 14.896 ( 1.093 7.594 4.921) 9.115 16.846 ( 1.769 3.141 6.158) 7.135 17.113 ( 1.926 -1.388 4.187) 4.813 17.226 ( 0.523 3.812 0.272) 3.857 17.458 ( -2.910 -3.200 9.681) 10.604 17.766 ( -6.115 -5.064 -4.673) 9.213 17.801 ( -1.144 -0.106 -0.134) 1.157 17.925 ( -4.405 -10.565 -3.973) 12.117 17.962 ( -0.226 -6.071 -3.075) 6.809 18.291 ( -1.622 -0.730 -1.802) 2.532 18.684 ( 2.578 8.164 -12.300) 14.986 18.738 ( 5.851 6.319 -12.228) 14.956 19.368 ( -4.614 -7.345 -8.124) 11.884 ======================= Grid point 119 (29/68) ======================= q-point: ( 0.29 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 10.583 13.325 14.818) 22.564 1.669 ( 12.375 13.042 13.102) 22.246 2.324 ( -12.090 -5.779 11.355) 17.564 2.349 ( -6.302 -9.522 8.340) 14.140 2.571 ( -3.987 -6.549 7.720) 10.881 2.592 ( -3.617 -12.570 6.614) 14.657 2.739 ( 12.590 14.609 11.560) 22.485 3.233 ( -3.044 5.086 2.105) 6.290 3.395 ( 4.186 0.063 2.015) 4.646 3.576 ( -9.104 -2.963 -2.447) 9.881 3.760 ( 3.790 -2.924 -1.822) 5.122 3.889 ( -1.167 8.137 4.984) 9.613 4.015 ( -1.274 -4.746 -1.498) 5.137 4.151 ( 5.121 1.706 1.615) 5.634 4.208 ( 2.002 0.049 -1.206) 2.337 4.286 ( 5.979 4.551 1.885) 7.747 4.382 ( -2.858 -0.084 -0.462) 2.896 4.776 ( -7.385 -8.896 3.494) 12.079 6.196 ( 1.576 3.718 -3.814) 5.555 6.287 ( 0.231 1.321 -6.660) 6.794 6.376 ( 1.976 0.479 -4.874) 5.281 6.544 ( 0.264 0.964 -6.874) 6.947 6.630 ( -1.118 1.437 -8.499) 8.692 6.705 ( 3.834 1.637 -5.362) 6.792 6.839 ( 1.752 1.110 -7.870) 8.139 6.922 ( 0.286 1.948 -5.574) 5.911 7.001 ( 0.693 1.477 -5.055) 5.312 7.113 ( -0.269 -2.083 -8.994) 9.235 7.263 ( -2.519 -5.027 -2.732) 6.252 7.411 ( -9.216 -9.371 -2.565) 13.391 7.761 ( -0.932 -1.278 4.087) 4.382 8.038 ( -1.211 1.723 -0.173) 2.113 8.145 ( 1.949 6.130 6.114) 8.875 8.179 ( 5.034 -0.162 0.804) 5.101 8.326 ( -1.639 -2.929 0.435) 3.384 8.536 ( -0.036 -1.762 -0.537) 1.842 8.581 ( -2.686 -2.624 3.174) 4.917 8.698 ( 0.792 -1.432 0.777) 1.812 8.736 ( 0.668 -2.033 3.634) 4.217 8.860 ( -0.769 6.149 0.044) 6.197 9.040 ( -3.313 4.417 1.087) 5.627 9.132 ( -2.812 -6.272 4.057) 7.982 9.269 ( -1.585 0.742 0.154) 1.757 9.363 ( 2.401 -5.962 0.421) 6.441 9.534 ( -0.141 1.584 -0.060) 1.591 9.633 ( 0.787 0.295 -1.334) 1.577 9.653 ( 0.668 2.184 -1.213) 2.586 9.780 ( -1.362 -4.013 -1.284) 4.429 9.891 ( 4.061 -1.937 2.736) 5.266 10.002 ( -2.958 -3.337 -7.018) 8.315 10.202 ( -0.509 0.746 -0.698) 1.142 10.351 ( -5.497 8.992 3.514) 11.109 10.430 ( 10.573 3.108 4.686) 11.976 11.019 ( 1.263 -9.674 4.584) 10.779 11.370 ( 6.883 10.108 4.565) 13.054 11.426 ( -6.753 2.960 10.100) 12.505 11.938 ( -0.088 -1.580 -7.587) 7.750 12.167 ( -2.702 -4.464 -0.534) 5.245 12.225 ( 0.041 -0.645 -6.751) 6.782 12.555 ( 1.270 3.962 -1.512) 4.426 12.791 ( -2.125 -0.169 -5.652) 6.041 12.939 ( 1.290 -2.740 -11.279) 11.679 13.468 ( 1.463 2.604 -7.986) 8.526 14.273 ( 2.554 4.236 -0.856) 5.020 14.357 ( 4.568 -0.650 6.069) 7.623 14.468 ( -0.828 -0.793 9.081) 9.153 14.567 ( -0.413 1.012 1.890) 2.183 14.860 ( -1.689 5.911 2.570) 6.663 15.018 ( 5.995 2.541 3.647) 7.463 16.916 ( 2.045 3.920 7.831) 8.993 17.146 ( 2.072 -0.252 8.123) 8.386 17.267 ( 1.147 -0.908 1.990) 2.470 17.382 ( -1.804 0.471 5.234) 5.556 17.594 ( -5.320 -4.655 -3.885) 8.066 17.716 ( -6.529 -8.609 -2.449) 11.079 17.809 ( 0.210 0.756 -0.548) 0.957 17.928 ( -0.557 -2.871 -1.343) 3.218 18.263 ( -0.605 -0.759 -1.398) 1.702 18.789 ( 1.622 5.477 -13.126) 14.315 18.896 ( 6.062 4.265 -12.752) 14.750 19.218 ( -5.185 -5.517 -11.563) 13.821 ======================= Grid point 120 (30/68) ======================= q-point: ( 0.43 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 6.793 8.175 11.450) 15.623 1.934 ( -2.329 1.301 12.389) 12.673 2.035 ( -12.890 -7.362 8.571) 17.141 2.115 ( 2.114 6.364 9.710) 11.801 2.490 ( 4.366 -8.717 10.420) 14.270 2.522 ( 6.214 -6.790 8.051) 12.228 3.090 ( -0.075 7.160 3.221) 7.851 3.223 ( -10.028 2.171 4.170) 11.075 3.301 ( 0.373 7.826 2.556) 8.241 3.489 ( 0.168 -2.589 0.443) 2.632 3.780 ( 4.064 -6.794 -3.740) 8.756 3.932 ( 1.104 3.381 2.779) 4.513 3.967 ( -0.841 -0.125 1.266) 1.525 4.178 ( -1.321 -0.049 -1.710) 2.162 4.262 ( 1.664 -1.141 -0.454) 2.068 4.320 ( -2.944 1.279 -0.006) 3.209 4.486 ( 3.497 0.208 3.908) 5.248 4.571 ( -0.447 -3.459 4.511) 5.702 6.253 ( 1.192 2.753 -3.783) 4.828 6.278 ( -1.652 -0.669 -5.709) 5.981 6.404 ( 1.543 -1.909 -5.117) 5.675 6.541 ( -1.152 0.769 -9.276) 9.379 6.625 ( -1.410 2.681 -6.868) 7.506 6.771 ( 0.913 -1.166 -6.115) 6.292 6.870 ( 0.066 2.435 -7.303) 7.698 6.969 ( 0.550 -1.531 -4.942) 5.202 6.980 ( -0.109 1.560 -5.614) 5.828 7.093 ( -1.845 -2.939 -8.609) 9.282 7.213 ( -1.435 -2.202 -2.235) 3.450 7.265 ( 4.334 -0.338 -2.831) 5.188 7.740 ( -0.093 -0.197 3.885) 3.891 8.039 ( -0.681 2.334 -0.183) 2.438 8.172 ( -1.514 -2.077 3.696) 4.502 8.265 ( 0.211 0.392 1.629) 1.689 8.297 ( 0.478 3.581 3.244) 4.855 8.486 ( 2.710 -5.569 2.420) 6.649 8.571 ( 1.330 -1.646 1.231) 2.448 8.700 ( -0.557 -0.967 0.406) 1.188 8.729 ( 2.445 -2.893 6.167) 7.237 8.927 ( -1.476 8.152 2.240) 8.582 9.008 ( -0.400 1.274 2.942) 3.231 9.078 ( 0.319 0.122 -0.651) 0.735 9.246 ( -2.747 -0.132 0.842) 2.876 9.347 ( 2.083 -4.654 0.688) 5.145 9.533 ( -2.988 4.017 -4.499) 6.731 9.642 ( -0.789 -0.454 2.779) 2.924 9.672 ( 0.272 0.254 1.097) 1.158 9.738 ( 0.004 -1.010 -5.895) 5.981 9.900 ( -3.113 -4.008 -5.107) 7.200 9.958 ( 4.084 -0.298 -0.710) 4.156 10.202 ( -1.053 1.848 -0.378) 2.160 10.289 ( -8.203 7.180 2.671) 11.224 10.687 ( 11.402 2.200 2.547) 11.889 10.887 ( -0.548 -14.204 6.723) 15.725 11.372 ( -4.625 5.696 8.995) 11.608 11.549 ( 4.593 2.450 6.332) 8.197 11.920 ( -2.352 1.070 -8.591) 8.971 12.105 ( 1.095 -2.482 -2.264) 3.534 12.213 ( -0.528 -0.034 -4.596) 4.627 12.601 ( 0.224 1.528 -2.159) 2.654 12.776 ( 0.825 0.558 -3.133) 3.288 12.923 ( -0.041 -2.676 -12.491) 12.774 13.495 ( -0.662 1.252 -8.369) 8.488 14.305 ( -2.307 1.724 3.583) 4.598 14.367 ( -1.523 -1.284 3.948) 4.422 14.475 ( 2.652 -1.480 7.475) 8.069 14.583 ( 0.275 0.758 1.162) 1.414 14.865 ( -4.193 6.158 2.948) 8.012 15.093 ( 1.769 -2.150 3.065) 4.141 16.971 ( -0.865 3.325 8.946) 9.583 17.122 ( -3.021 -1.860 8.302) 9.028 17.276 ( 4.223 -3.002 6.049) 7.965 17.430 ( 1.213 2.730 0.285) 3.001 17.520 ( 0.118 -2.736 -2.611) 3.784 17.587 ( 1.408 -1.718 -1.565) 2.717 17.824 ( 0.246 0.859 -1.177) 1.478 17.887 ( -1.148 -1.438 -0.999) 2.094 18.258 ( 0.752 -0.577 -1.228) 1.551 18.838 ( -0.949 3.054 -13.341) 13.719 18.986 ( -1.518 -0.124 -12.269) 12.364 19.124 ( 1.693 -1.299 -13.764) 13.928 ======================= Grid point 122 (31/68) ======================= q-point: (-0.43 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -17.686 -3.937 14.073) 22.942 1.686 ( -17.585 -5.312 12.439) 22.186 2.224 ( 12.515 8.651 9.614) 17.997 2.421 ( 13.441 6.152 7.108) 16.402 2.545 ( 9.009 -4.951 11.511) 15.433 2.621 ( 5.483 -2.585 7.212) 9.421 2.745 ( -16.032 -3.729 11.602) 20.138 3.241 ( -1.139 6.093 2.760) 6.785 3.386 ( -3.801 -4.995 1.112) 6.375 3.543 ( 6.288 8.458 -1.658) 10.669 3.775 ( 0.813 -4.058 -2.446) 4.808 3.927 ( -5.085 2.425 3.740) 6.763 4.021 ( 5.831 -2.787 -0.598) 6.491 4.134 ( -3.574 -0.747 0.334) 3.667 4.189 ( -5.386 -1.636 1.383) 5.796 4.268 ( -3.244 -0.898 -0.009) 3.366 4.412 ( 0.141 -0.579 0.428) 0.734 4.767 ( 11.314 2.791 3.339) 12.122 6.222 ( -3.357 -1.881 -4.469) 5.898 6.284 ( -0.156 1.229 -7.104) 7.211 6.377 ( -2.077 -2.068 -3.343) 4.446 6.538 ( -0.340 0.861 -9.347) 9.393 6.623 ( -2.341 2.381 -6.760) 7.540 6.728 ( -1.454 -4.108 -5.976) 7.396 6.816 ( -4.182 0.263 -6.525) 7.755 6.937 ( -1.781 -0.451 -4.584) 4.938 6.998 ( -1.764 0.266 -9.238) 9.409 7.112 ( 4.549 0.073 -8.228) 9.402 7.236 ( 5.011 1.889 -1.331) 5.518 7.433 ( 12.154 1.223 -2.866) 12.547 7.756 ( 1.213 0.593 4.071) 4.289 8.047 ( -1.665 1.503 2.060) 3.045 8.121 ( -1.968 0.079 1.238) 2.326 8.205 ( -3.887 -2.735 2.774) 5.503 8.311 ( -0.415 -0.068 -1.384) 1.446 8.546 ( 3.039 -2.141 2.009) 4.226 8.601 ( 5.060 1.778 5.275) 7.522 8.664 ( 0.756 -1.657 0.780) 1.981 8.755 ( 1.448 -1.566 2.155) 3.032 8.915 ( -4.027 0.045 2.357) 4.666 9.089 ( 0.679 1.050 0.541) 1.362 9.124 ( 5.290 -1.262 2.153) 5.849 9.204 ( 0.808 6.734 -0.078) 6.783 9.343 ( 1.659 -3.349 -0.433) 3.762 9.502 ( -4.512 3.588 -3.818) 6.914 9.617 ( -0.868 0.478 1.634) 1.911 9.683 ( -0.500 -0.760 0.298) 0.958 9.751 ( 1.898 2.295 -0.741) 3.068 9.839 ( -0.158 -1.849 -0.756) 2.003 10.020 ( 2.577 0.405 -3.705) 4.531 10.202 ( -0.752 1.105 0.423) 1.402 10.228 ( -6.923 6.776 3.720) 10.377 10.625 ( -5.366 -12.725 6.053) 15.078 10.946 ( 7.011 1.570 3.111) 7.829 11.345 ( -3.779 1.795 8.477) 9.453 11.555 ( -1.563 -4.473 6.853) 8.331 11.899 ( -0.568 2.308 -6.686) 7.096 12.159 ( 4.895 0.748 -4.519) 6.704 12.214 ( 0.087 0.607 -5.979) 6.010 12.582 ( -2.459 -1.250 -2.068) 3.448 12.824 ( 3.196 -0.304 -3.564) 4.797 12.897 ( -0.549 0.223 -12.253) 12.267 13.468 ( -3.197 0.064 -8.820) 9.382 14.267 ( -4.107 3.034 5.281) 7.346 14.285 ( -5.818 -1.273 -0.111) 5.957 14.513 ( 3.262 -2.519 8.389) 9.347 14.579 ( -0.088 -1.029 3.311) 3.468 14.838 ( -5.999 5.591 3.329) 8.850 15.037 ( -3.978 -4.515 3.831) 7.133 16.924 ( -4.842 -0.534 8.067) 9.424 17.094 ( -0.671 2.070 5.456) 5.874 17.299 ( -0.412 -3.536 2.525) 4.365 17.401 ( 0.871 -0.060 5.934) 5.998 17.623 ( 9.365 0.074 -3.365) 9.952 17.709 ( 10.165 1.973 -2.154) 10.577 17.817 ( -0.842 -0.585 -0.366) 1.089 17.889 ( 0.978 2.260 -1.919) 3.121 18.272 ( 1.509 -0.631 -1.441) 2.180 18.811 ( -4.492 0.369 -12.517) 13.304 18.870 ( -7.602 -1.793 -13.615) 15.697 19.225 ( 7.359 1.075 -11.286) 13.516 ======================= Grid point 127 (32/68) ======================= q-point: ( 0.29 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 7.072 14.510 13.058) 20.762 1.924 ( 5.481 11.469 8.963) 15.553 2.113 ( -0.655 -10.737 8.584) 13.762 2.276 ( -8.662 -0.940 13.059) 15.699 2.320 ( 0.016 -12.148 7.313) 14.180 2.400 ( -6.967 -8.487 11.087) 15.604 3.108 ( 9.492 17.546 3.533) 20.260 3.321 ( 1.224 1.335 0.749) 1.961 3.412 ( 2.383 1.785 1.725) 3.441 3.506 ( -3.121 -3.946 -1.463) 5.239 3.639 ( -4.095 -7.143 -1.318) 8.338 3.881 ( -3.351 -4.777 0.365) 5.847 4.062 ( 2.837 5.156 3.671) 6.936 4.178 ( 1.052 1.016 -1.106) 1.834 4.223 ( -0.075 0.975 0.107) 0.983 4.365 ( 5.245 3.203 2.447) 6.615 4.413 ( -1.039 3.870 2.092) 4.521 4.578 ( -5.541 -10.455 4.283) 12.584 6.262 ( 0.692 2.388 -6.916) 7.349 6.296 ( 0.532 0.153 -2.796) 2.850 6.368 ( -0.716 -1.211 -4.783) 4.986 6.553 ( 0.374 0.310 -11.098) 11.109 6.685 ( 1.150 2.197 -6.285) 6.757 6.724 ( 0.331 1.248 -3.132) 3.388 6.899 ( 1.538 3.742 -9.471) 10.299 6.935 ( 0.263 -1.180 -4.796) 4.946 7.025 ( -1.635 0.153 -5.606) 5.841 7.054 ( 0.902 -2.051 -7.487) 7.815 7.197 ( 0.319 -1.068 -2.656) 2.880 7.255 ( -4.520 -5.673 -2.902) 7.813 7.740 ( -0.368 -0.738 4.022) 4.105 8.067 ( -0.002 0.584 -1.310) 1.435 8.160 ( 1.159 0.066 3.278) 3.478 8.273 ( 2.350 4.858 3.507) 6.436 8.324 ( 0.239 2.385 0.167) 2.402 8.420 ( -3.410 -7.054 3.191) 8.460 8.555 ( -1.176 -2.077 0.228) 2.398 8.668 ( 0.834 1.446 7.132) 7.325 8.715 ( -1.142 -1.720 4.411) 4.870 8.958 ( 0.014 -0.042 3.341) 3.341 9.033 ( -0.645 1.418 3.303) 3.652 9.151 ( 0.651 1.878 -1.467) 2.470 9.248 ( 0.470 -2.706 -1.693) 3.227 9.276 ( -0.237 -0.335 0.690) 0.803 9.540 ( -0.039 -0.011 -5.775) 5.776 9.656 ( 1.213 0.764 0.222) 1.450 9.694 ( -0.312 0.110 -0.941) 0.998 9.753 ( 0.233 2.223 -2.818) 3.597 9.856 ( 3.285 -0.637 -0.729) 3.425 9.932 ( -4.342 -3.723 -2.501) 6.242 10.227 ( 0.631 1.202 -2.371) 2.732 10.476 ( 14.476 2.812 3.901) 15.253 10.553 ( -10.784 10.465 3.735) 15.484 10.777 ( -3.978 -13.886 4.769) 15.212 11.456 ( 3.442 2.219 8.842) 9.744 11.526 ( -2.177 2.190 7.513) 8.123 11.954 ( 2.425 3.146 -7.037) 8.081 12.070 ( -2.738 -4.764 -4.268) 6.958 12.218 ( 0.121 -0.060 -4.571) 4.573 12.611 ( 0.506 1.453 -1.526) 2.167 12.781 ( -0.947 -0.784 -2.521) 2.804 12.895 ( 0.066 -1.000 -12.467) 12.508 13.509 ( 0.647 1.175 -8.718) 8.820 14.337 ( 1.441 1.796 3.559) 4.239 14.357 ( 1.339 0.759 4.001) 4.287 14.443 ( -1.635 -1.346 10.089) 10.309 14.597 ( 0.736 1.397 -2.188) 2.699 14.962 ( 2.402 3.481 1.794) 4.594 15.037 ( -0.568 -0.286 3.740) 3.794 17.011 ( 2.085 4.881 9.629) 10.995 17.122 ( 1.335 -2.008 9.560) 9.859 17.220 ( -3.065 -2.428 4.553) 6.002 17.433 ( 1.027 3.562 -0.191) 3.712 17.507 ( -1.297 -3.760 -1.561) 4.273 17.571 ( -3.264 -5.136 -1.413) 6.247 17.830 ( 0.260 1.039 -1.296) 1.682 17.880 ( -0.194 -1.562 -0.886) 1.807 18.249 ( -0.419 -0.503 -0.970) 1.170 18.875 ( 0.962 2.372 -11.969) 12.239 18.980 ( 3.267 4.431 -14.451) 15.464 19.111 ( -3.255 -5.025 -13.563) 14.826 ======================= Grid point 165 (33/68) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 0.000 0.000 23.136) 23.136 1.481 ( 0.000 0.000 22.784) 22.784 2.418 ( 0.000 -0.000 31.363) 31.363 2.960 ( 0.000 -0.000 7.320) 7.320 2.967 ( 0.000 0.000 13.648) 13.648 3.192 ( 0.000 0.000 -3.933) 3.933 3.221 ( 0.000 0.000 -0.146) 0.146 3.367 ( 0.000 -0.000 -2.300) 2.300 3.416 ( 0.000 -0.000 2.593) 2.593 3.432 ( 0.000 -0.000 1.117) 1.117 3.573 ( 0.000 0.000 1.189) 1.189 3.861 ( 0.000 -0.000 10.031) 10.031 3.929 ( 0.000 0.000 7.230) 7.230 3.998 ( 0.000 -0.000 0.292) 0.292 4.035 ( 0.000 0.000 1.330) 1.330 4.277 ( 0.000 -0.000 -3.301) 3.301 4.490 ( 0.000 -0.000 -3.169) 3.169 5.082 ( 0.000 0.000 -2.962) 2.962 5.869 ( 0.000 0.000 -6.304) 6.304 6.127 ( 0.000 -0.000 -4.493) 4.493 6.148 ( 0.000 0.000 -6.434) 6.434 6.404 ( 0.000 -0.000 -10.408) 10.408 6.405 ( 0.000 0.000 -12.119) 12.119 6.446 ( 0.000 -0.000 -0.155) 0.155 6.618 ( 0.000 -0.000 -14.006) 14.006 6.765 ( 0.000 0.000 -6.471) 6.471 6.911 ( 0.000 0.000 5.162) 5.162 7.040 ( 0.000 -0.000 -9.537) 9.537 7.385 ( 0.000 0.000 -11.589) 11.589 7.827 ( 0.000 -0.000 -5.166) 5.166 7.913 ( 0.000 0.000 4.036) 4.036 7.961 ( 0.000 -0.000 0.093) 0.093 8.097 ( 0.000 -0.000 8.249) 8.249 8.231 ( 0.000 -0.000 0.590) 0.590 8.235 ( 0.000 -0.000 -1.698) 1.698 8.275 ( 0.000 -0.000 -2.782) 2.782 8.526 ( 0.000 -0.000 0.354) 0.354 8.779 ( 0.000 0.000 0.950) 0.950 8.829 ( 0.000 0.000 5.367) 5.367 8.980 ( 0.000 -0.000 -3.553) 3.553 9.147 ( 0.000 -0.000 1.025) 1.025 9.245 ( 0.000 0.000 2.792) 2.792 9.419 ( 0.000 0.000 -10.366) 10.366 9.424 ( 0.000 0.000 3.815) 3.815 9.479 ( 0.000 -0.000 0.270) 0.270 9.683 ( 0.000 -0.000 -3.017) 3.017 9.712 ( 0.000 0.000 -12.930) 12.930 9.722 ( 0.000 -0.000 6.300) 6.300 9.964 ( 0.000 0.000 1.226) 1.226 10.135 ( 0.000 -0.000 12.155) 12.155 10.300 ( 0.000 -0.000 2.396) 2.396 10.348 ( 0.000 -0.000 3.136) 3.136 10.612 ( 0.000 -0.000 18.418) 18.418 10.640 ( 0.000 0.000 -1.071) 1.071 11.487 ( 0.000 -0.000 4.841) 4.841 11.682 ( 0.000 -0.000 1.597) 1.597 11.915 ( 0.000 -0.000 -3.740) 3.740 11.938 ( 0.000 -0.000 1.415) 1.415 12.171 ( 0.000 0.000 -8.979) 8.979 12.445 ( 0.000 0.000 0.626) 0.626 12.625 ( 0.000 -0.000 -4.281) 4.281 12.753 ( 0.000 -0.000 -16.052) 16.052 13.213 ( 0.000 0.000 -4.840) 4.840 14.060 ( 0.000 -0.000 2.241) 2.241 14.148 ( 0.000 0.000 5.554) 5.554 14.675 ( 0.000 0.000 5.307) 5.307 14.680 ( 0.000 0.000 5.353) 5.353 14.783 ( 0.000 -0.000 8.818) 8.818 14.898 ( 0.000 -0.000 6.176) 6.176 16.882 ( 0.000 -0.000 5.319) 5.319 17.151 ( 0.000 0.000 0.802) 0.802 17.185 ( 0.000 0.000 2.258) 2.258 17.675 ( 0.000 0.000 3.776) 3.776 17.802 ( 0.000 -0.000 -2.007) 2.007 17.907 ( 0.000 0.000 8.889) 8.889 18.013 ( 0.000 0.000 -11.622) 11.622 18.094 ( 0.000 0.000 -9.467) 9.467 18.219 ( 0.000 -0.000 -11.233) 11.233 18.228 ( 0.000 -0.000 -11.893) 11.893 18.287 ( 0.000 0.000 -0.849) 0.849 19.439 ( 0.000 -0.000 -8.237) 8.237 ======================= Grid point 166 (34/68) ======================= q-point: ( 0.14 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 5.814 3.357 21.047) 22.092 1.566 ( 7.213 4.164 20.304) 21.945 2.503 ( 6.739 3.891 28.096) 29.154 2.889 ( -6.156 -3.554 10.224) 12.452 2.900 ( -5.411 -3.124 7.302) 9.610 3.042 ( -9.423 -5.441 0.452) 10.891 3.165 ( -9.747 -5.627 1.041) 11.303 3.260 ( -0.488 -0.282 3.838) 3.879 3.416 ( 0.677 0.391 4.677) 4.742 3.548 ( 3.095 1.787 -3.072) 4.712 3.618 ( 3.930 2.269 -2.199) 5.043 3.886 ( 1.596 0.921 9.365) 9.545 3.973 ( 2.946 1.701 3.452) 4.847 4.038 ( 4.990 2.881 2.964) 6.480 4.093 ( 3.307 1.909 0.072) 3.819 4.246 ( -2.327 -1.343 -2.841) 3.910 4.457 ( -2.642 -1.525 -2.718) 4.085 5.045 ( -3.073 -1.774 -1.871) 4.012 5.916 ( 3.524 2.035 -6.713) 7.850 6.135 ( 0.871 0.503 -4.551) 4.661 6.182 ( 2.434 1.405 -6.412) 7.001 6.382 ( -0.746 -0.431 -10.011) 10.048 6.404 ( 0.432 0.249 -10.069) 10.082 6.486 ( 2.228 1.286 -2.537) 3.613 6.659 ( 2.682 1.548 -13.617) 13.965 6.750 ( -0.501 -0.289 -5.667) 5.697 6.896 ( -0.894 -0.516 3.404) 3.557 7.020 ( -1.994 -1.151 -8.997) 9.287 7.340 ( -3.407 -1.967 -9.765) 10.527 7.731 ( -7.826 -4.519 -4.702) 10.187 7.917 ( -2.519 -1.454 1.101) 3.110 7.986 ( 5.222 3.015 4.531) 7.543 8.093 ( -0.914 -0.528 3.470) 3.627 8.184 ( 0.375 0.216 3.889) 3.913 8.317 ( 4.218 2.435 -1.470) 5.087 8.366 ( 5.922 3.419 -3.334) 7.607 8.527 ( -0.714 -0.412 0.718) 1.093 8.779 ( -0.544 -0.314 0.764) 0.989 8.807 ( -1.405 -0.811 3.157) 3.550 9.006 ( 1.570 0.906 0.286) 1.835 9.079 ( -5.229 -3.019 2.270) 6.450 9.196 ( -2.938 -1.696 -1.765) 3.825 9.398 ( -1.118 -0.645 0.312) 1.328 9.440 ( 0.752 0.434 -4.506) 4.589 9.515 ( 1.794 1.036 -0.376) 2.106 9.602 ( -4.412 -2.547 0.156) 5.097 9.672 ( -1.526 -0.881 -3.958) 4.332 9.787 ( 3.725 2.151 -2.809) 5.138 9.981 ( 0.553 0.319 1.201) 1.360 10.146 ( -3.404 -1.965 8.863) 9.695 10.188 ( -4.213 -2.433 2.435) 5.440 10.339 ( 0.731 0.422 5.155) 5.224 10.522 ( -5.839 -3.371 6.756) 9.545 10.849 ( 14.175 8.184 9.039) 18.698 11.449 ( -4.367 -2.521 8.117) 9.556 11.647 ( -1.662 -0.959 -0.596) 2.009 11.909 ( -1.318 -0.761 -0.648) 1.654 12.022 ( 5.800 3.349 -4.459) 8.046 12.161 ( -0.442 -0.255 -8.290) 8.305 12.458 ( 1.228 0.709 1.638) 2.166 12.626 ( -0.212 -0.122 -6.803) 6.807 12.749 ( -0.194 -0.112 -13.651) 13.653 13.232 ( 1.610 0.930 -6.214) 6.486 14.088 ( 2.326 1.343 1.140) 2.918 14.245 ( 7.939 4.584 5.109) 10.495 14.643 ( -1.246 -0.719 6.747) 6.899 14.734 ( -1.561 -0.901 5.662) 5.943 14.785 ( 4.726 2.729 5.711) 7.899 14.933 ( 2.462 1.422 6.759) 7.333 16.918 ( 3.021 1.744 6.011) 6.950 17.162 ( 1.179 0.681 0.837) 1.598 17.197 ( 1.323 0.764 2.256) 2.724 17.661 ( -1.638 -0.946 4.576) 4.952 17.760 ( -4.826 -2.786 -3.339) 6.497 17.860 ( -3.291 -1.900 3.623) 5.250 17.938 ( -3.631 -2.096 -6.027) 7.342 17.980 ( -6.422 -3.708 -6.487) 9.852 18.271 ( -0.677 -0.391 -0.968) 1.244 18.296 ( 5.490 3.170 -12.799) 14.283 18.377 ( 7.768 4.485 -12.610) 15.475 19.349 ( -7.444 -4.298 -7.949) 11.708 ======================= Grid point 167 (35/68) ======================= q-point: ( 0.29 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 10.449 6.033 16.530) 20.465 1.787 ( 11.634 6.717 16.435) 21.227 2.620 ( -3.592 -2.074 10.974) 11.731 2.700 ( -10.684 -6.169 8.993) 15.267 2.736 ( -6.072 -3.506 6.370) 9.473 2.871 ( -1.028 -0.594 10.237) 10.306 2.971 ( -5.648 -3.261 10.197) 12.104 3.243 ( -0.522 -0.301 3.799) 3.846 3.451 ( 1.802 1.040 3.752) 4.290 3.561 ( -1.559 -0.900 -2.721) 3.263 3.703 ( 2.868 1.656 -4.362) 5.477 3.920 ( 1.265 0.730 7.431) 7.574 4.016 ( -0.224 -0.129 -1.271) 1.297 4.131 ( 1.004 0.580 -1.518) 1.910 4.195 ( 2.732 1.577 0.876) 3.273 4.243 ( 7.439 4.295 3.175) 9.158 4.386 ( -3.136 -1.810 -1.112) 3.788 4.944 ( -5.960 -3.441 0.575) 6.906 5.998 ( 3.202 1.849 -7.829) 8.658 6.167 ( 1.725 0.996 -5.136) 5.509 6.241 ( 2.867 1.655 -5.464) 6.389 6.374 ( -0.213 -0.123 -10.287) 10.290 6.432 ( 1.405 0.811 -9.751) 9.885 6.547 ( 3.254 1.879 -2.696) 4.625 6.683 ( 0.046 0.026 -9.348) 9.348 6.769 ( 1.220 0.705 -6.884) 7.027 6.905 ( 2.295 1.325 -0.557) 2.707 6.961 ( -2.695 -1.556 -8.213) 8.783 7.245 ( -4.693 -2.709 -7.137) 8.961 7.509 ( -11.005 -6.354 -4.056) 13.339 7.867 ( -1.867 -1.078 2.236) 3.106 8.045 ( 0.182 0.105 4.268) 4.273 8.162 ( 6.465 3.733 5.033) 9.003 8.219 ( 2.418 1.396 4.035) 4.907 8.414 ( 3.076 1.776 0.498) 3.586 8.479 ( -2.147 -1.239 -1.141) 2.729 8.503 ( 5.269 3.042 -4.077) 7.324 8.745 ( -1.687 -0.974 0.435) 1.996 8.768 ( -2.810 -1.622 3.330) 4.650 8.970 ( -2.893 -1.670 1.397) 3.621 9.006 ( -1.282 -0.740 4.587) 4.820 9.184 ( 1.253 0.724 -4.200) 4.442 9.331 ( -4.656 -2.688 1.083) 5.484 9.439 ( -1.413 -0.816 -2.382) 2.887 9.514 ( -0.073 -0.042 0.868) 0.872 9.575 ( 0.329 0.190 -2.359) 2.390 9.659 ( 0.198 0.114 -1.817) 1.831 9.839 ( -0.018 -0.010 -0.631) 0.632 9.973 ( -1.633 -0.943 2.590) 3.204 10.000 ( -4.749 -2.742 2.890) 6.199 10.144 ( -2.050 -1.183 -3.389) 4.133 10.349 ( -1.462 -0.844 6.236) 6.461 10.502 ( 5.975 3.450 9.344) 11.615 11.172 ( 11.894 6.867 5.999) 14.987 11.347 ( -2.381 -1.374 7.963) 8.424 11.588 ( -3.765 -2.173 1.038) 4.469 11.855 ( -3.126 -1.805 -0.736) 3.683 12.118 ( 1.804 1.042 -7.070) 7.370 12.157 ( -0.182 -0.105 -4.606) 4.611 12.495 ( 1.883 1.087 1.643) 2.725 12.618 ( -0.224 -0.129 -10.050) 10.053 12.750 ( 0.223 0.129 -9.815) 9.818 13.270 ( 1.374 0.794 -8.818) 8.959 14.166 ( 4.323 2.496 -0.843) 5.063 14.453 ( 9.422 5.440 4.689) 11.847 14.601 ( -3.330 -1.922 5.906) 7.048 14.678 ( -1.742 -1.006 6.945) 7.231 14.887 ( 2.125 1.227 5.813) 6.310 15.025 ( 6.125 3.536 4.770) 8.531 17.001 ( 3.733 2.155 6.648) 7.923 17.212 ( 3.268 1.887 1.194) 3.958 17.259 ( 4.374 2.525 2.984) 5.867 17.580 ( -5.732 -3.309 5.876) 8.850 17.607 ( -6.946 -4.010 -3.087) 8.594 17.768 ( -7.505 -4.333 -5.757) 10.404 17.814 ( -2.073 -1.197 1.066) 2.621 17.929 ( -0.974 -0.562 -2.448) 2.694 18.251 ( -0.776 -0.448 -0.367) 0.969 18.410 ( 4.179 2.413 -15.231) 15.977 18.555 ( 7.814 4.511 -12.605) 15.501 19.139 ( -10.215 -5.898 -8.850) 14.746 ======================= Grid point 168 (36/68) ======================= q-point: ( 0.43 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 11.423 6.595 11.816) 17.709 2.063 ( 11.305 6.527 12.246) 17.899 2.364 ( -11.981 -6.917 7.875) 15.919 2.402 ( -14.676 -8.473 10.991) 20.198 2.667 ( -0.624 -0.360 2.926) 3.013 2.841 ( -1.450 -0.837 11.546) 11.667 3.069 ( 8.590 4.959 10.305) 14.303 3.264 ( 3.299 1.905 5.138) 6.397 3.407 ( -7.476 -4.316 4.945) 9.949 3.527 ( -0.393 -0.227 -0.343) 0.569 3.748 ( 1.048 0.605 -6.036) 6.156 3.947 ( 0.878 0.507 4.960) 5.063 3.977 ( -1.294 -0.747 -0.769) 1.681 4.131 ( -0.974 -0.563 -3.873) 4.033 4.244 ( 2.566 1.481 -0.706) 3.046 4.324 ( -2.222 -1.283 1.483) 2.964 4.480 ( 10.513 6.070 4.461) 12.933 4.775 ( -8.512 -4.914 3.629) 10.477 6.046 ( 0.926 0.535 -9.421) 9.482 6.206 ( 1.664 0.960 -5.738) 6.051 6.315 ( 3.268 1.887 -3.851) 5.392 6.355 ( -1.763 -1.018 -9.778) 9.987 6.447 ( 0.112 0.065 -8.505) 8.506 6.585 ( -0.793 -0.458 -8.203) 8.253 6.729 ( 3.971 2.292 -4.486) 6.415 6.795 ( 2.009 1.160 -8.021) 8.350 6.900 ( -2.258 -1.304 -5.711) 6.278 6.972 ( 0.776 0.448 -5.558) 5.630 7.164 ( -1.042 -0.602 -4.877) 5.023 7.274 ( -7.899 -4.560 -2.541) 9.468 7.832 ( -1.006 -0.581 3.807) 3.980 8.058 ( 0.946 0.546 5.116) 5.231 8.264 ( 0.401 0.231 1.772) 1.831 8.304 ( 4.357 2.516 6.119) 7.922 8.347 ( -3.830 -2.211 2.415) 5.038 8.546 ( 4.220 2.437 -1.708) 5.164 8.595 ( 2.274 1.313 -3.112) 4.072 8.699 ( -0.386 -0.223 -0.843) 0.954 8.729 ( 0.105 0.060 2.949) 2.952 8.912 ( -3.962 -2.288 2.061) 5.018 9.019 ( 3.072 1.774 5.691) 6.706 9.195 ( -1.108 -0.640 -4.960) 5.123 9.238 ( -2.276 -1.314 1.716) 3.139 9.396 ( -1.560 -0.901 1.422) 2.295 9.489 ( -2.416 -1.395 -1.071) 2.988 9.609 ( 2.650 1.530 -2.467) 3.931 9.643 ( -2.615 -1.509 -2.688) 4.042 9.795 ( -2.623 -1.514 0.794) 3.131 9.864 ( -4.307 -2.486 0.849) 5.045 10.012 ( 2.460 1.420 4.579) 5.389 10.124 ( 0.180 0.104 -4.648) 4.652 10.322 ( -0.649 -0.375 7.184) 7.223 10.682 ( 8.058 4.652 5.276) 10.696 11.214 ( -3.552 -2.051 5.445) 6.816 11.452 ( 2.607 1.505 7.778) 8.341 11.543 ( 4.302 2.484 0.184) 4.971 11.784 ( -3.060 -1.767 -2.202) 4.164 12.093 ( -2.886 -1.666 -5.173) 6.153 12.153 ( -0.501 -0.289 -3.455) 3.503 12.542 ( 2.054 1.186 -0.456) 2.415 12.621 ( 0.477 0.276 -9.850) 9.865 12.755 ( 0.097 0.056 -7.143) 7.144 13.285 ( -0.171 -0.099 -11.056) 11.058 14.262 ( 3.597 2.077 -1.667) 4.476 14.490 ( -5.853 -3.379 2.569) 7.230 14.639 ( 6.245 3.606 5.459) 9.044 14.662 ( 0.060 0.035 10.060) 10.060 14.897 ( -0.594 -0.343 6.510) 6.546 15.154 ( 3.890 2.246 3.259) 5.549 17.070 ( 2.330 1.345 5.934) 6.515 17.285 ( 1.166 0.673 2.526) 2.863 17.353 ( -0.052 -0.030 2.500) 2.500 17.468 ( 0.446 0.258 5.380) 5.404 17.495 ( -1.594 -0.920 -1.159) 2.175 17.606 ( -5.496 -3.173 -2.841) 6.953 17.797 ( 0.121 0.070 -0.301) 0.332 17.895 ( -2.023 -1.168 -1.408) 2.728 18.241 ( -0.026 -0.015 -0.522) 0.523 18.479 ( 1.887 1.089 -16.802) 16.943 18.726 ( 6.631 3.828 -11.184) 13.554 18.918 ( -8.284 -4.782 -11.871) 15.245 ======================= Grid point 169 (37/68) ======================= q-point: (-0.43 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( -12.541 -7.241 9.801) 17.486 2.054 ( -14.116 -8.150 10.981) 19.654 2.244 ( 11.416 6.591 8.800) 15.849 2.442 ( 13.497 7.793 11.074) 19.119 2.712 ( 3.979 2.297 5.833) 7.425 2.869 ( 3.754 2.167 10.820) 11.656 3.116 ( -9.223 -5.325 11.025) 15.329 3.242 ( 0.086 0.049 6.473) 6.474 3.420 ( 8.339 4.814 3.827) 10.361 3.482 ( -3.771 -2.177 0.390) 4.372 3.743 ( -1.526 -0.881 -7.536) 7.739 3.948 ( 0.076 0.044 3.314) 3.316 4.013 ( 3.264 1.885 0.222) 3.776 4.101 ( -1.395 -0.805 -3.502) 3.854 4.267 ( -3.270 -1.888 1.595) 4.099 4.290 ( 0.836 0.483 -0.539) 1.106 4.516 ( -8.105 -4.680 4.106) 10.220 4.757 ( 8.438 4.871 4.047) 10.550 6.046 ( -0.808 -0.466 -10.235) 10.277 6.226 ( -0.792 -0.457 -4.261) 4.358 6.308 ( -1.136 -0.656 -10.510) 10.592 6.354 ( -0.781 -0.451 -3.396) 3.514 6.442 ( -0.572 -0.330 -8.873) 8.897 6.561 ( -0.028 -0.016 -8.614) 8.614 6.766 ( -0.763 -0.440 -10.383) 10.421 6.823 ( -5.165 -2.982 -2.822) 6.598 6.901 ( 1.907 1.101 -7.485) 7.803 6.907 ( 0.089 0.051 -3.100) 3.102 7.148 ( 0.840 0.485 -4.620) 4.720 7.305 ( 8.162 4.712 -3.249) 9.969 7.834 ( 1.098 0.634 4.798) 4.963 8.079 ( 0.753 0.434 4.250) 4.338 8.180 ( -4.677 -2.700 1.204) 5.533 8.291 ( -2.327 -1.344 2.767) 3.857 8.353 ( -1.777 -1.026 2.529) 3.257 8.571 ( 0.310 0.179 -1.222) 1.274 8.681 ( 4.199 2.424 3.292) 5.861 8.739 ( 1.134 0.655 0.325) 1.349 8.789 ( -0.156 -0.090 -0.330) 0.376 8.811 ( 2.197 1.269 3.035) 3.956 9.086 ( 1.350 0.780 2.199) 2.695 9.142 ( -2.810 -1.622 -5.087) 6.034 9.249 ( 3.204 1.850 1.107) 3.862 9.377 ( -0.962 -0.555 4.167) 4.313 9.415 ( -3.352 -1.935 -0.744) 3.942 9.568 ( -1.326 -0.765 -5.355) 5.569 9.674 ( 2.028 1.171 -2.619) 3.513 9.749 ( -0.793 -0.458 2.527) 2.688 9.821 ( -0.039 -0.022 0.401) 0.404 10.063 ( 1.444 0.834 4.781) 5.063 10.144 ( 1.498 0.865 -1.925) 2.588 10.315 ( 0.094 0.055 9.461) 9.462 10.807 ( 1.508 0.871 1.228) 2.131 11.099 ( -5.443 -3.142 7.430) 9.732 11.503 ( 3.288 1.898 10.649) 11.305 11.637 ( 1.490 0.860 -9.187) 9.347 11.729 ( -1.448 -0.836 2.047) 2.644 12.045 ( -0.536 -0.310 -6.402) 6.432 12.133 ( -0.977 -0.564 -3.078) 3.278 12.558 ( -1.026 -0.592 -0.058) 1.186 12.654 ( 2.252 1.300 -11.187) 11.485 12.749 ( -0.502 -0.290 -5.183) 5.215 13.263 ( -1.566 -0.904 -11.798) 11.935 14.308 ( 0.056 0.032 0.463) 0.468 14.355 ( -5.731 -3.309 1.462) 6.778 14.665 ( 0.624 0.360 9.687) 9.713 14.736 ( 2.057 1.187 6.591) 7.006 14.874 ( -1.436 -0.829 6.165) 6.385 15.173 ( -2.339 -1.351 3.271) 4.242 17.104 ( 0.132 0.076 6.878) 6.880 17.168 ( -6.624 -3.824 3.281) 8.323 17.349 ( -2.282 -1.318 -1.391) 2.980 17.469 ( 2.422 1.398 -0.522) 2.845 17.564 ( 3.801 2.194 -0.183) 4.393 17.639 ( 6.812 3.933 2.557) 8.270 17.821 ( 2.091 1.207 1.370) 2.776 17.847 ( -1.853 -1.070 -0.697) 2.251 18.248 ( 0.539 0.311 -0.982) 1.163 18.493 ( -0.741 -0.428 -17.290) 17.311 18.680 ( -7.986 -4.610 -12.621) 15.630 18.947 ( 8.251 4.764 -10.870) 14.455 ======================= Grid point 170 (38/68) ======================= q-point: (-0.29 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -10.727 -6.193 15.424) 19.782 1.765 ( -11.060 -6.386 15.378) 19.990 2.526 ( 12.104 6.988 6.288) 15.325 2.741 ( 11.033 6.370 8.690) 15.421 2.773 ( -5.199 -3.001 13.974) 15.209 2.894 ( 1.701 0.982 11.278) 11.448 3.003 ( 6.132 3.540 10.009) 12.261 3.300 ( 2.850 1.645 3.873) 5.082 3.381 ( -4.143 -2.392 2.374) 5.341 3.567 ( 3.607 2.082 0.563) 4.202 3.685 ( -3.320 -1.917 -6.857) 7.856 3.940 ( -0.760 -0.439 6.009) 6.072 4.038 ( -2.383 -1.376 -2.072) 3.445 4.127 ( 3.399 1.962 -1.236) 4.114 4.143 ( -6.927 -3.999 2.168) 8.287 4.249 ( -3.833 -2.213 2.420) 5.045 4.418 ( 0.377 0.218 -0.537) 0.691 4.933 ( 6.389 3.689 0.931) 7.436 6.005 ( -3.009 -1.737 -9.334) 9.960 6.176 ( -2.311 -1.335 -4.230) 5.002 6.273 ( -4.297 -2.481 -6.011) 7.795 6.333 ( 1.508 0.871 -9.823) 9.976 6.421 ( -1.257 -0.726 -8.763) 8.883 6.576 ( -0.750 -0.433 -6.056) 6.118 6.689 ( -2.955 -1.706 -4.500) 5.648 6.732 ( -2.245 -1.296 -10.744) 11.052 6.877 ( 0.142 0.082 -0.466) 0.494 6.997 ( 2.627 1.517 -8.109) 8.658 7.228 ( 5.068 2.926 -6.640) 8.851 7.525 ( 10.338 5.968 -4.137) 12.633 7.860 ( 1.040 0.601 4.692) 4.844 8.084 ( -2.484 -1.434 3.648) 4.640 8.109 ( 0.365 0.211 -0.542) 0.686 8.239 ( -1.623 -0.937 3.169) 3.682 8.267 ( -4.744 -2.739 1.842) 5.779 8.537 ( -3.829 -2.211 -1.461) 4.656 8.690 ( -3.455 -1.995 1.147) 4.152 8.767 ( 0.228 0.132 2.302) 2.317 8.779 ( 1.336 0.771 -0.212) 1.557 8.897 ( 2.270 1.311 3.088) 4.050 9.103 ( 2.608 1.506 -0.062) 3.012 9.140 ( 1.799 1.039 -3.406) 3.990 9.350 ( 5.187 2.994 2.322) 6.423 9.360 ( 1.449 0.837 -1.125) 2.016 9.392 ( 0.721 0.416 -0.667) 1.066 9.561 ( -0.705 -0.407 -0.479) 0.944 9.694 ( 0.341 0.197 -3.915) 3.934 9.750 ( -0.456 -0.263 -2.001) 2.069 9.893 ( 7.695 4.443 5.821) 10.622 10.062 ( -1.619 -0.935 2.175) 2.869 10.182 ( 1.664 0.961 0.898) 2.121 10.331 ( 1.011 0.584 12.006) 12.062 10.728 ( -6.722 -3.881 3.559) 8.539 10.985 ( -6.182 -3.569 6.417) 9.598 11.529 ( 0.421 0.243 3.394) 3.428 11.664 ( -3.628 -2.094 7.352) 8.461 11.741 ( 6.456 3.727 -6.781) 10.077 12.057 ( 0.556 0.321 -7.742) 7.768 12.122 ( 0.231 0.133 -4.377) 4.385 12.512 ( -2.601 -1.502 -0.391) 3.029 12.672 ( -1.034 -0.597 -7.898) 7.988 12.751 ( 0.649 0.374 -9.280) 9.310 13.229 ( -1.085 -0.626 -9.388) 9.471 14.226 ( -5.359 -3.094 1.388) 6.342 14.277 ( -2.711 -1.565 3.808) 4.930 14.690 ( 1.392 0.804 7.258) 7.434 14.750 ( -0.357 -0.206 6.825) 6.838 14.817 ( -3.826 -2.209 5.954) 7.414 15.066 ( -6.082 -3.511 4.081) 8.122 17.008 ( -5.177 -2.989 7.053) 9.245 17.131 ( 0.354 0.204 1.789) 1.835 17.270 ( -3.551 -2.050 0.266) 4.109 17.584 ( 6.156 3.554 2.006) 7.385 17.679 ( 5.337 3.081 -3.369) 7.024 17.764 ( 4.043 2.334 -3.290) 5.712 17.817 ( 0.547 0.316 -1.236) 1.388 17.907 ( 4.500 2.598 5.147) 7.314 18.263 ( 0.755 0.436 -1.503) 1.738 18.445 ( -3.386 -1.955 -16.495) 16.952 18.497 ( -8.047 -4.646 -13.311) 16.233 19.154 ( 9.486 5.477 -8.619) 13.938 ======================= Grid point 171 (39/68) ======================= q-point: (-0.14 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( -5.437 -3.139 20.676) 21.608 1.561 ( -6.639 -3.833 20.370) 21.765 2.512 ( -7.744 -4.471 28.008) 29.401 2.851 ( 9.876 5.702 7.995) 13.927 2.906 ( 4.595 2.653 7.836) 9.463 3.066 ( 7.538 4.352 3.048) 9.222 3.177 ( 9.211 5.318 2.171) 10.856 3.278 ( -2.624 -1.515 1.524) 3.391 3.387 ( 2.511 1.450 5.307) 6.048 3.558 ( -4.428 -2.557 -2.998) 5.928 3.612 ( -2.673 -1.543 -1.826) 3.586 3.905 ( -2.942 -1.698 10.070) 10.627 3.970 ( -2.529 -1.460 3.214) 4.343 4.003 ( -3.052 -1.762 1.300) 3.757 4.115 ( -4.730 -2.731 0.558) 5.490 4.243 ( 2.677 1.546 -2.496) 3.974 4.460 ( 2.249 1.298 -2.710) 3.753 5.043 ( 3.338 1.927 -1.773) 4.243 5.919 ( -3.836 -2.215 -7.076) 8.348 6.140 ( -1.056 -0.610 -4.843) 4.994 6.182 ( -3.007 -1.736 -5.956) 6.895 6.374 ( 1.792 1.035 -10.560) 10.761 6.400 ( -0.222 -0.128 -9.122) 9.126 6.503 ( -3.750 -2.165 -2.968) 5.250 6.653 ( -2.348 -1.356 -13.685) 13.951 6.734 ( 2.286 1.320 -5.394) 6.005 6.894 ( 1.129 0.652 2.704) 3.002 7.032 ( 0.731 0.422 -8.808) 8.848 7.336 ( 3.890 2.246 -9.770) 10.753 7.735 ( 7.386 4.264 -4.664) 9.720 7.900 ( 2.638 1.523 3.639) 4.746 7.990 ( -4.428 -2.557 1.823) 5.429 8.140 ( -1.806 -1.043 5.751) 6.117 8.175 ( 0.646 0.373 -0.320) 0.812 8.231 ( 0.196 0.113 0.556) 0.600 8.409 ( -7.235 -4.177 -2.979) 8.870 8.569 ( -4.421 -2.553 0.144) 5.107 8.779 ( 0.589 0.340 0.424) 0.802 8.803 ( 1.372 0.792 3.335) 3.692 8.983 ( 2.045 1.181 1.676) 2.896 9.102 ( 1.091 0.630 -0.370) 1.313 9.215 ( 2.431 1.403 0.222) 2.816 9.399 ( 1.408 0.813 1.394) 2.141 9.414 ( 0.938 0.542 -6.927) 7.011 9.505 ( 1.129 0.652 1.184) 1.761 9.566 ( 6.783 3.916 -0.174) 7.834 9.691 ( -0.212 -0.122 -5.420) 5.425 9.742 ( -0.264 -0.152 -1.180) 1.219 10.003 ( -2.825 -1.631 0.834) 3.367 10.112 ( 7.336 4.235 8.720) 12.157 10.218 ( 2.857 1.649 3.431) 4.760 10.333 ( -0.762 -0.440 6.652) 6.710 10.606 ( -2.210 -1.276 6.704) 7.173 10.795 ( -9.595 -5.539 8.290) 13.837 11.519 ( -2.410 -1.391 4.334) 5.150 11.633 ( 2.328 1.344 3.090) 4.096 11.868 ( 3.991 2.304 -2.647) 5.314 12.021 ( -4.060 -2.344 -3.922) 6.112 12.149 ( 1.720 0.993 -8.027) 8.270 12.460 ( -1.561 -0.901 0.414) 1.849 12.640 ( -1.273 -0.735 -5.236) 5.438 12.754 ( -0.237 -0.137 -14.305) 14.308 13.218 ( -0.165 -0.095 -6.041) 6.044 14.111 ( -4.293 -2.479 1.569) 5.200 14.202 ( -3.573 -2.063 5.253) 6.680 14.692 ( -2.103 -1.214 5.487) 6.000 14.726 ( -2.695 -1.556 5.355) 6.193 14.755 ( 1.395 0.805 7.858) 8.021 14.946 ( -3.931 -2.269 6.054) 7.566 16.916 ( -2.876 -1.661 5.950) 6.814 17.144 ( 0.672 0.388 1.306) 1.519 17.205 ( -1.975 -1.140 1.598) 2.785 17.667 ( 1.065 0.615 4.435) 4.602 17.788 ( 1.697 0.980 -2.307) 3.027 17.833 ( 5.592 3.228 -2.183) 6.816 17.914 ( 5.765 3.328 -3.144) 7.362 18.007 ( 4.607 2.660 -2.818) 6.020 18.279 ( 0.556 0.321 -1.722) 1.837 18.317 ( -7.393 -4.268 -12.169) 14.865 18.344 ( -5.519 -3.186 -14.109) 15.481 19.351 ( 7.124 4.113 -7.945) 11.437 ======================= Grid point 173 (40/68) ======================= q-point: ( 0.14 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 5.785 9.154 17.494) 20.574 1.710 ( 6.668 10.115 17.063) 20.926 2.601 ( -0.107 -2.708 12.951) 13.232 2.748 ( -0.558 -1.106 13.049) 13.108 2.803 ( -3.174 -6.123 9.355) 11.623 2.904 ( -6.969 -9.165 4.895) 12.511 3.016 ( -6.159 -7.631 9.043) 13.339 3.291 ( -2.133 3.244 2.430) 4.580 3.392 ( 3.552 -2.074 4.345) 5.983 3.580 ( -0.858 0.206 -2.507) 2.657 3.667 ( 2.174 1.767 -4.431) 5.242 3.951 ( 0.805 4.477 7.045) 8.386 4.009 ( 0.747 1.395 0.170) 1.591 4.096 ( 4.210 4.125 2.739) 6.500 4.154 ( 0.351 0.234 -1.542) 1.598 4.221 ( 0.957 1.830 0.989) 2.289 4.420 ( -1.800 -1.466 -1.450) 2.737 4.974 ( -2.729 -5.474 -0.025) 6.117 5.981 ( 1.771 3.737 -8.059) 9.058 6.157 ( 0.555 1.439 -5.029) 5.261 6.237 ( 1.249 4.221 -5.512) 7.054 6.359 ( 0.621 -1.742 -10.478) 10.640 6.422 ( 1.549 1.800 -9.371) 9.667 6.545 ( 0.369 3.953 -2.911) 4.924 6.683 ( 0.246 0.018 -10.126) 10.129 6.737 ( 2.414 0.577 -7.281) 7.692 6.886 ( 0.687 -0.172 0.503) 0.869 6.995 ( -2.635 -1.649 -8.286) 8.849 7.267 ( -2.219 -5.080 -7.650) 9.447 7.580 ( -6.485 -10.110 -4.294) 12.756 7.873 ( -0.338 -1.617 3.555) 3.920 8.057 ( 0.397 3.089 2.281) 3.861 8.136 ( 2.324 1.525 3.287) 4.305 8.183 ( 0.237 2.456 3.626) 4.386 8.305 ( 5.399 -0.994 0.495) 5.512 8.488 ( 0.376 5.066 -2.763) 5.782 8.604 ( -2.894 7.380 -0.194) 7.930 8.746 ( -1.771 -1.884 0.702) 2.680 8.817 ( 1.196 1.515 2.269) 2.979 8.905 ( -2.844 -7.090 3.459) 8.386 9.103 ( -1.515 1.438 1.661) 2.669 9.175 ( 0.262 0.041 -2.961) 2.973 9.354 ( -2.728 -3.634 -0.614) 4.585 9.418 ( 0.801 -7.189 2.125) 7.539 9.449 ( 2.405 -3.485 -4.806) 6.405 9.565 ( 1.392 0.504 -0.570) 1.587 9.657 ( -1.821 0.100 -2.644) 3.211 9.795 ( 3.213 -0.855 -1.045) 3.486 9.986 ( -1.232 -8.296 4.852) 9.689 10.025 ( -1.721 1.092 2.408) 3.155 10.182 ( -2.317 -0.582 -0.990) 2.586 10.374 ( 4.527 1.937 10.697) 11.776 10.544 ( -8.838 6.127 5.756) 12.198 11.028 ( 11.304 7.127 6.769) 14.979 11.426 ( -7.130 0.760 5.997) 9.348 11.650 ( -2.064 1.627 1.751) 3.158 11.833 ( 1.940 -5.673 -1.538) 6.189 12.048 ( 0.710 -2.516 -8.481) 8.875 12.174 ( 3.000 2.263 -3.767) 5.321 12.484 ( 0.248 1.679 -0.446) 1.755 12.644 ( -1.157 1.760 -7.431) 7.723 12.752 ( -0.321 -0.004 -10.835) 10.840 13.242 ( 2.109 0.365 -8.296) 8.568 14.162 ( 0.829 5.539 0.426) 5.616 14.327 ( 8.204 3.021 4.756) 9.952 14.652 ( -3.930 -0.445 5.762) 6.989 14.721 ( -1.720 1.246 8.131) 8.403 14.849 ( 5.485 3.518 4.441) 7.886 15.003 ( 1.034 5.471 5.453) 7.793 16.978 ( 2.489 4.346 6.664) 8.336 17.163 ( 3.061 -0.011 1.754) 3.528 17.241 ( 1.154 3.228 1.380) 3.695 17.616 ( -3.157 -4.780 4.606) 7.351 17.678 ( -5.963 -5.153 -3.775) 8.739 17.781 ( -1.466 -4.101 -3.464) 5.565 17.862 ( -2.004 -4.538 -1.456) 5.170 17.919 ( -1.595 -2.684 0.086) 3.123 18.260 ( -0.945 -0.686 -1.018) 1.549 18.416 ( 1.302 7.911 -13.926) 16.069 18.469 ( 6.661 4.254 -14.008) 16.084 19.206 ( -5.987 -9.407 -8.328) 13.917 ======================= Grid point 174 (41/68) ======================= q-point: ( 0.29 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( 9.174 10.489 13.590) 19.464 1.957 ( 9.600 10.182 14.149) 19.901 2.442 ( -6.499 -11.452 4.547) 13.930 2.585 ( -11.095 -4.543 10.410) 15.878 2.664 ( -6.457 -7.949 5.250) 11.509 2.825 ( -1.579 -7.024 12.400) 14.339 2.994 ( 7.319 9.047 13.170) 17.575 3.290 ( -1.759 4.403 3.455) 5.867 3.447 ( 3.606 -1.029 2.471) 4.491 3.524 ( -4.713 -2.672 -1.985) 5.770 3.697 ( 2.077 -2.736 -3.962) 5.244 3.963 ( -2.004 -2.503 -0.217) 3.213 4.013 ( -1.297 4.401 2.909) 5.433 4.143 ( 0.653 0.422 -1.863) 2.019 4.198 ( 2.365 0.748 -0.105) 2.483 4.349 ( 6.403 4.090 3.476) 8.355 4.391 ( 0.312 3.448 2.427) 4.229 4.839 ( -5.836 -7.172 2.489) 9.575 6.036 ( 1.330 1.578 -9.225) 9.453 6.184 ( 1.287 0.742 -5.918) 6.101 6.300 ( 1.616 3.581 -4.711) 6.135 6.353 ( 0.228 -1.508 -9.371) 9.494 6.465 ( 0.211 2.355 -9.519) 9.808 6.599 ( 1.085 2.679 -5.032) 5.803 6.689 ( 1.394 0.731 -6.840) 7.018 6.782 ( 1.383 1.602 -6.931) 7.247 6.918 ( -0.353 -0.918 -5.112) 5.206 6.942 ( 1.278 -0.066 -5.366) 5.517 7.176 ( -2.437 -3.645 -5.627) 7.133 7.352 ( -8.225 -8.820 -3.304) 12.504 7.853 ( -1.206 -0.106 4.357) 4.522 8.065 ( -0.465 1.634 3.576) 3.959 8.208 ( 3.406 -1.479 2.156) 4.294 8.265 ( 4.418 5.324 5.101) 8.596 8.351 ( 1.997 -3.140 2.385) 4.420 8.510 ( -0.541 1.853 -1.526) 2.461 8.601 ( -2.845 0.649 -1.713) 3.384 8.718 ( -0.447 0.679 0.957) 1.255 8.789 ( -3.337 0.104 1.131) 3.525 8.884 ( 2.521 2.747 3.106) 4.853 9.093 ( -2.417 4.053 2.542) 5.361 9.190 ( 0.044 -2.655 0.938) 2.816 9.235 ( -3.581 -3.742 -1.864) 5.505 9.386 ( 1.931 -5.446 1.998) 6.114 9.459 ( 2.516 -3.820 -4.030) 6.096 9.565 ( -0.660 -1.084 -5.984) 6.117 9.658 ( 0.469 0.697 -0.700) 1.094 9.793 ( -0.465 -2.935 3.417) 4.529 9.930 ( -1.075 -2.014 1.102) 2.535 9.991 ( -1.514 0.196 3.820) 4.114 10.146 ( -1.329 0.820 -4.194) 4.476 10.439 ( -7.445 8.554 5.677) 12.681 10.559 ( 9.521 2.137 8.603) 13.008 11.141 ( 1.631 -9.472 7.346) 12.097 11.451 ( 3.737 10.520 2.514) 11.444 11.591 ( -4.257 1.659 3.789) 5.936 11.811 ( -0.802 -1.800 -2.123) 2.896 12.017 ( 1.121 -6.972 -8.304) 10.900 12.230 ( -0.742 3.625 0.180) 3.705 12.498 ( 1.271 -0.623 -5.198) 5.387 12.649 ( -0.725 2.712 -6.424) 7.010 12.747 ( 0.162 -0.767 -7.712) 7.752 13.278 ( 1.214 0.315 -10.773) 10.846 14.248 ( 2.398 5.409 -1.249) 6.047 14.486 ( 8.349 -1.163 5.015) 9.809 14.555 ( -5.294 -2.736 3.246) 6.786 14.725 ( -0.884 3.973 11.080) 11.804 14.929 ( -0.229 3.407 4.451) 5.610 15.097 ( 4.344 2.868 4.007) 6.569 17.065 ( 2.036 4.579 6.223) 7.990 17.246 ( 4.799 1.540 2.143) 5.477 17.311 ( 3.600 2.034 3.504) 5.419 17.482 ( -4.431 -5.579 2.358) 7.505 17.542 ( -4.952 -2.803 -0.419) 5.706 17.660 ( -5.808 -5.849 -2.940) 8.752 17.804 ( -0.904 -0.256 0.101) 0.945 17.897 ( -0.051 -2.128 -1.555) 2.636 18.241 ( -0.398 -0.496 -0.457) 0.784 18.501 ( 0.172 6.357 -15.348) 16.614 18.630 ( 7.922 2.920 -12.994) 15.496 18.996 ( -7.745 -8.105 -10.531) 15.381 ======================= Grid point 175 (42/68) ======================= q-point: ( 0.43 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( -0.779 2.747 8.217) 8.699 2.163 ( 2.012 4.709 10.066) 11.294 2.233 ( -6.260 -5.277 10.809) 13.559 2.343 ( -3.219 3.984 11.769) 12.835 2.614 ( 6.192 -4.151 5.846) 9.474 2.773 ( 4.205 -6.313 12.554) 14.668 3.175 ( 0.839 4.387 5.087) 6.770 3.325 ( -3.481 0.611 5.520) 6.555 3.375 ( -1.801 4.450 4.671) 6.698 3.491 ( 0.356 -1.875 -0.315) 1.934 3.689 ( 2.373 -5.633 -5.077) 7.947 3.933 ( 3.540 -3.668 -1.055) 5.206 4.028 ( -3.217 5.908 2.637) 7.225 4.132 ( -1.840 0.518 -2.563) 3.197 4.248 ( 2.680 -0.795 -0.989) 2.966 4.343 ( -4.416 3.177 2.725) 6.084 4.570 ( 2.898 0.967 4.205) 5.197 4.670 ( -0.144 -3.816 5.120) 6.387 6.053 ( -0.144 0.163 -10.129) 10.131 6.210 ( 1.044 -0.367 -6.351) 6.446 6.318 ( -0.518 -1.681 -8.342) 8.526 6.362 ( 0.187 1.851 -3.595) 4.048 6.474 ( -1.389 2.115 -9.561) 9.890 6.597 ( -2.511 1.556 -8.631) 9.122 6.749 ( 2.295 -0.058 -6.905) 7.277 6.835 ( 3.049 0.881 -7.675) 8.305 6.872 ( -1.912 -0.124 -3.822) 4.275 6.950 ( -2.673 -1.918 -5.085) 6.056 7.147 ( -0.599 -1.566 -4.264) 4.581 7.211 ( 3.338 -1.260 -2.580) 4.403 7.839 ( -0.489 1.038 5.489) 5.607 8.077 ( 0.148 0.912 4.043) 4.147 8.214 ( -1.332 -2.354 2.015) 3.373 8.314 ( -1.809 -0.236 1.884) 2.622 8.365 ( 0.719 0.588 3.420) 3.544 8.531 ( 2.155 -2.988 1.099) 3.844 8.578 ( 4.427 -1.212 0.402) 4.608 8.726 ( 0.267 0.943 1.131) 1.497 8.785 ( -1.086 3.254 -0.559) 3.476 8.943 ( -3.182 8.128 1.836) 8.920 9.082 ( -0.459 0.124 2.004) 2.060 9.120 ( 0.867 -5.307 3.485) 6.408 9.214 ( -0.574 1.370 -2.864) 3.226 9.370 ( 1.356 -3.618 0.672) 3.921 9.443 ( -0.544 -3.461 -1.663) 3.878 9.556 ( 1.128 -1.667 -6.866) 7.155 9.654 ( -0.494 0.012 -2.620) 2.666 9.757 ( -1.592 0.157 4.363) 4.647 9.875 ( -3.119 1.717 1.086) 3.722 10.016 ( 3.393 -1.501 4.161) 5.575 10.149 ( 0.003 1.556 -3.781) 4.088 10.397 ( -6.123 7.626 8.057) 12.672 10.747 ( 6.934 1.775 4.175) 8.286 11.031 ( 1.784 -13.153 7.862) 15.427 11.534 ( -1.784 5.316 4.816) 7.392 11.653 ( 2.974 6.288 1.093) 7.041 11.753 ( -4.090 -1.630 -2.986) 5.320 11.965 ( 2.004 -6.614 -8.082) 10.634 12.228 ( -3.293 4.060 0.970) 5.317 12.519 ( 2.358 -2.301 -6.644) 7.416 12.668 ( -0.419 2.946 -6.316) 6.982 12.740 ( 0.265 -1.453 -5.426) 5.623 13.283 ( -0.816 0.080 -12.179) 12.207 14.327 ( 0.463 4.299 -1.292) 4.513 14.427 ( -5.924 -2.762 2.194) 6.895 14.576 ( 5.340 -3.798 5.727) 8.703 14.756 ( -0.238 2.903 12.418) 12.755 14.935 ( -2.903 4.097 3.991) 6.414 15.162 ( 1.655 -1.533 3.477) 4.145 17.129 ( -0.103 4.587 5.712) 7.327 17.252 ( -6.488 -3.195 5.087) 8.842 17.341 ( 2.509 -0.407 0.582) 2.608 17.450 ( -0.437 -2.174 -0.525) 2.279 17.508 ( 4.127 0.313 2.720) 4.953 17.558 ( 2.278 -1.134 -0.712) 2.642 17.805 ( 0.585 0.395 -0.509) 0.871 17.867 ( -1.244 -1.087 -0.864) 1.864 18.238 ( 0.403 -0.312 -0.552) 0.751 18.542 ( -1.951 5.001 -15.940) 16.820 18.745 ( -2.430 -3.042 -11.344) 11.994 18.847 ( 3.846 -1.151 -13.384) 13.973 ======================= Grid point 177 (43/68) ======================= q-point: (-0.43 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( -13.842 -2.768 12.759) 19.028 1.952 ( -14.995 -2.539 13.097) 20.071 2.376 ( 11.564 5.779 5.738) 14.144 2.580 ( 13.365 5.455 8.336) 16.670 2.723 ( 8.230 -0.694 8.096) 11.565 2.841 ( 7.992 -4.274 12.055) 15.081 3.014 ( -12.103 -3.556 14.250) 19.031 3.312 ( -0.560 4.630 3.995) 6.141 3.409 ( -2.397 -3.681 0.700) 4.448 3.524 ( 4.192 4.120 0.432) 5.894 3.684 ( 1.421 -2.766 -5.749) 6.536 3.991 ( 4.192 -1.774 -1.386) 4.759 4.017 ( -3.208 3.429 3.085) 5.618 4.110 ( -0.802 0.944 -2.063) 2.407 4.232 ( -4.280 -2.944 1.793) 5.496 4.284 ( -3.993 1.079 1.929) 4.564 4.443 ( -4.369 -2.684 2.969) 5.925 4.830 ( 9.170 2.288 2.702) 9.830 6.037 ( -1.775 -0.405 -9.982) 10.147 6.193 ( -1.414 -1.697 -5.193) 5.643 6.311 ( -0.694 0.113 -8.214) 8.244 6.340 ( -2.102 -0.344 -5.773) 6.154 6.460 ( -2.539 1.336 -9.556) 9.977 6.586 ( -0.808 1.704 -6.630) 6.893 6.718 ( -2.685 -3.525 -7.428) 8.649 6.783 ( -4.028 -0.626 -6.159) 7.386 6.893 ( -1.571 0.852 -2.533) 3.100 6.942 ( 4.167 0.486 -7.387) 8.495 7.167 ( 4.061 1.096 -5.212) 6.697 7.368 ( 11.486 1.292 -3.582) 12.100 7.855 ( 0.542 0.879 5.272) 5.372 8.085 ( 0.353 -0.176 2.329) 2.362 8.154 ( -3.449 0.732 2.156) 4.133 8.278 ( -3.499 -0.457 3.316) 4.842 8.308 ( -2.700 -1.591 1.514) 3.481 8.557 ( 0.250 -1.893 -0.268) 1.928 8.654 ( 4.665 -2.843 0.622) 5.499 8.744 ( 1.882 0.087 4.508) 4.886 8.774 ( -0.956 0.809 0.544) 1.365 8.923 ( -5.168 0.398 -0.364) 5.196 9.094 ( 0.492 2.782 -2.413) 3.716 9.143 ( 1.864 1.314 0.734) 2.395 9.249 ( 5.342 1.981 3.926) 6.919 9.343 ( 0.444 -4.503 -0.431) 4.546 9.420 ( -0.245 1.947 -3.393) 3.919 9.564 ( 0.628 0.169 -3.481) 3.541 9.661 ( 0.830 -0.841 -2.730) 2.975 9.761 ( 1.158 1.766 2.590) 3.342 9.872 ( -0.061 3.778 2.574) 4.572 10.046 ( 1.902 -2.422 2.940) 4.257 10.166 ( 0.848 0.117 -2.224) 2.383 10.384 ( -3.999 6.949 10.830) 13.475 10.711 ( -3.070 -11.726 3.668) 12.664 11.047 ( 3.507 1.829 6.748) 7.822 11.514 ( -5.314 -2.552 7.254) 9.347 11.664 ( 1.966 -1.889 -2.584) 3.757 11.745 ( -0.473 4.817 -1.166) 4.979 11.981 ( 4.283 -1.520 -8.633) 9.756 12.209 ( -3.665 4.061 -0.478) 5.491 12.516 ( 0.067 -2.578 -4.127) 4.867 12.678 ( -0.905 -0.266 -8.051) 8.106 12.739 ( 1.012 -0.035 -5.955) 6.041 13.259 ( -1.895 0.582 -11.324) 11.496 14.282 ( -5.718 -2.546 -0.036) 6.259 14.362 ( -3.385 4.310 3.220) 6.357 14.619 ( 4.250 -3.274 5.576) 7.738 14.756 ( -1.186 -0.366 11.206) 11.274 14.911 ( -4.519 3.295 3.889) 6.813 15.116 ( -3.609 -3.542 3.852) 6.357 17.088 ( -6.623 -1.862 7.148) 9.921 17.164 ( -2.104 3.583 2.733) 4.973 17.314 ( -3.524 -1.665 0.120) 3.899 17.490 ( 6.654 0.435 0.427) 6.682 17.581 ( 5.900 -0.719 -0.878) 6.008 17.683 ( 7.574 0.258 -0.169) 7.580 17.816 ( 0.745 -0.640 0.316) 1.031 17.866 ( 1.318 1.872 0.332) 2.313 18.246 ( 0.902 -0.336 -0.956) 1.357 18.531 ( -4.542 3.957 -15.293) 16.437 18.584 ( -7.509 -4.821 -14.098) 16.685 19.010 ( 10.691 1.332 -10.167) 14.813 ======================= Grid point 182 (44/68) ======================= q-point: ( 0.29 0.29 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 6.357 11.001 9.976) 16.154 2.155 ( 3.760 7.074 11.559) 14.064 2.266 ( -3.266 -5.383 7.149) 9.526 2.458 ( 3.755 -7.345 7.758) 11.324 2.547 ( -9.925 -1.910 11.905) 15.617 2.652 ( -3.598 -8.695 12.976) 16.029 3.195 ( 4.083 8.784 4.887) 10.849 3.348 ( -1.421 -2.535 1.385) 3.219 3.433 ( 4.294 3.646 0.381) 5.646 3.511 ( -1.936 1.017 2.030) 2.984 3.601 ( -1.888 -6.021 -2.089) 6.647 3.872 ( -2.914 -4.101 -1.255) 5.185 4.111 ( 1.019 3.462 0.831) 3.703 4.140 ( 1.837 -0.263 -1.805) 2.589 4.220 ( -1.267 0.215 -0.864) 1.549 4.440 ( 7.034 4.628 4.664) 9.625 4.484 ( -0.897 6.124 5.014) 7.965 4.669 ( -5.023 -9.737 4.451) 11.826 6.054 ( 0.246 0.391 -10.209) 10.219 6.202 ( 0.214 0.835 -7.246) 7.297 6.305 ( -0.256 -1.225 -8.003) 8.101 6.377 ( 0.723 1.897 -2.935) 3.569 6.502 ( 0.648 1.000 -11.053) 11.117 6.627 ( 1.103 0.470 -7.744) 7.837 6.731 ( 0.341 2.976 -6.887) 7.510 6.813 ( -0.606 -0.737 -6.488) 6.558 6.902 ( -0.183 1.261 -5.238) 5.391 6.936 ( 1.812 -0.678 -4.002) 4.445 7.128 ( -0.061 -0.692 -4.140) 4.198 7.197 ( -4.268 -6.031 -2.950) 7.956 7.852 ( -0.152 -0.188 6.722) 6.726 8.083 ( 0.022 0.153 3.136) 3.140 8.206 ( 1.184 1.265 2.142) 2.755 8.323 ( 2.076 0.984 0.691) 2.399 8.352 ( 0.499 2.342 2.792) 3.678 8.471 ( -3.491 -5.027 1.623) 6.332 8.577 ( -1.049 -0.721 1.494) 1.962 8.748 ( 0.559 1.730 1.627) 2.439 8.810 ( 1.081 2.360 2.724) 3.763 9.006 ( -1.913 -3.012 -2.716) 4.485 9.052 ( 0.814 4.929 3.233) 5.950 9.164 ( 4.866 -1.992 2.432) 5.793 9.220 ( -5.351 -2.195 1.210) 5.909 9.298 ( 2.148 1.547 -1.875) 3.244 9.398 ( -1.769 -3.210 -4.641) 5.914 9.542 ( -0.695 -1.208 -6.115) 6.272 9.660 ( 0.448 0.224 -2.008) 2.070 9.780 ( 0.983 0.834 3.417) 3.652 9.910 ( 1.356 -0.183 1.886) 2.330 9.972 ( -2.540 -1.550 4.344) 5.266 10.161 ( -0.069 0.422 -3.923) 3.946 10.580 ( 9.804 2.450 7.269) 12.449 10.652 ( -6.016 10.092 6.543) 13.448 10.901 ( -4.353 -13.309 7.698) 15.979 11.605 ( 1.281 1.001 5.027) 5.283 11.660 ( 0.147 7.293 3.599) 8.134 11.784 ( 2.275 -1.270 -7.598) 8.033 11.895 ( -2.424 -4.412 -7.924) 9.387 12.276 ( 0.982 1.153 4.830) 5.062 12.485 ( -0.741 -0.580 -11.174) 11.214 12.696 ( 0.101 1.557 -5.118) 5.351 12.723 ( -0.018 -1.111 -4.754) 4.882 13.287 ( 0.514 0.503 -12.622) 12.642 14.365 ( 1.403 6.009 -1.738) 6.411 14.446 ( 5.129 -2.562 3.118) 6.526 14.502 ( -5.627 -2.541 4.043) 7.380 14.777 ( 0.377 1.191 14.314) 14.369 15.002 ( 1.813 2.817 2.362) 4.099 15.123 ( -0.328 0.002 4.167) 4.180 17.179 ( 1.146 6.321 5.379) 8.378 17.253 ( 5.145 -1.316 4.483) 6.950 17.321 ( -2.708 -0.884 4.925) 5.690 17.416 ( -0.115 -0.543 -0.575) 0.799 17.499 ( -1.848 -1.234 -0.065) 2.223 17.545 ( -3.529 -5.242 -1.085) 6.411 17.804 ( -0.187 0.071 -1.018) 1.037 17.865 ( 0.136 -0.747 -0.470) 0.893 18.233 ( -0.222 -0.274 -0.368) 0.510 18.633 ( 0.299 4.973 -12.000) 12.993 18.674 ( 5.216 3.043 -15.425) 16.565 18.838 ( -5.226 -7.539 -13.236) 16.104 ======================= Grid point 220 (45/68) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 0.000 0.000 20.282) 20.282 1.903 ( 0.000 0.000 19.377) 19.377 2.934 ( 0.000 -0.000 19.871) 19.871 3.068 ( 0.000 0.000 -8.135) 8.135 3.077 ( 0.000 -0.000 4.759) 4.759 3.125 ( 0.000 -0.000 -8.745) 8.745 3.200 ( 0.000 0.000 9.288) 9.288 3.370 ( 0.000 0.000 1.777) 1.777 3.399 ( 0.000 -0.000 -0.149) 0.149 3.572 ( 0.000 0.000 7.854) 7.854 3.619 ( 0.000 0.000 3.302) 3.302 3.977 ( 0.000 0.000 3.705) 3.705 3.992 ( 0.000 -0.000 -0.677) 0.677 4.051 ( 0.000 -0.000 0.092) 0.092 4.132 ( 0.000 -0.000 10.472) 10.472 4.236 ( 0.000 -0.000 -0.743) 0.743 4.412 ( 0.000 -0.000 -4.614) 4.614 5.008 ( 0.000 0.000 -4.195) 4.195 5.782 ( 0.000 -0.000 -2.145) 2.145 6.028 ( 0.000 -0.000 -5.380) 5.380 6.038 ( 0.000 0.000 -4.251) 4.251 6.189 ( 0.000 0.000 -9.190) 9.190 6.193 ( 0.000 -0.000 -10.411) 10.411 6.339 ( 0.000 -0.000 -13.279) 13.279 6.476 ( 0.000 -0.000 2.957) 2.957 6.692 ( 0.000 0.000 -0.966) 0.966 6.875 ( 0.000 -0.000 -6.709) 6.709 7.016 ( 0.000 0.000 4.799) 4.799 7.184 ( 0.000 0.000 -8.374) 8.374 7.725 ( 0.000 0.000 -4.695) 4.695 7.915 ( 0.000 -0.000 -2.539) 2.539 7.995 ( 0.000 0.000 4.181) 4.181 8.193 ( 0.000 -0.000 -2.128) 2.128 8.243 ( 0.000 -0.000 -0.348) 0.348 8.251 ( 0.000 -0.000 6.107) 6.107 8.333 ( 0.000 -0.000 7.183) 7.183 8.512 ( 0.000 -0.000 -1.124) 1.124 8.751 ( 0.000 0.000 -3.593) 3.593 8.938 ( 0.000 0.000 -1.234) 1.234 8.976 ( 0.000 0.000 9.135) 9.135 9.152 ( 0.000 0.000 -13.815) 13.815 9.180 ( 0.000 -0.000 2.193) 2.193 9.277 ( 0.000 0.000 0.496) 0.496 9.447 ( 0.000 -0.000 -3.551) 3.551 9.494 ( 0.000 0.000 -9.510) 9.510 9.495 ( 0.000 0.000 3.315) 3.315 9.635 ( 0.000 -0.000 -2.006) 2.006 9.830 ( 0.000 -0.000 4.540) 4.540 9.973 ( 0.000 0.000 -0.389) 0.389 10.346 ( 0.000 -0.000 2.216) 2.216 10.377 ( 0.000 -0.000 11.402) 11.402 10.407 ( 0.000 -0.000 1.949) 1.949 10.677 ( 0.000 0.000 5.571) 5.571 10.951 ( 0.000 -0.000 15.441) 15.441 11.475 ( 0.000 -0.000 -15.653) 15.653 11.572 ( 0.000 0.000 3.659) 3.659 11.808 ( 0.000 -0.000 -6.740) 6.740 12.006 ( 0.000 -0.000 -7.377) 7.377 12.148 ( 0.000 -0.000 12.662) 12.662 12.444 ( 0.000 0.000 -14.063) 14.063 12.445 ( 0.000 0.000 -0.628) 0.628 12.597 ( 0.000 -0.000 1.731) 1.731 13.080 ( 0.000 0.000 -8.244) 8.244 14.124 ( 0.000 -0.000 4.009) 4.009 14.243 ( 0.000 0.000 3.232) 3.232 14.781 ( 0.000 0.000 5.154) 5.154 14.784 ( 0.000 0.000 4.918) 4.918 14.935 ( 0.000 -0.000 6.134) 6.134 14.992 ( 0.000 -0.000 3.243) 3.243 16.980 ( 0.000 -0.000 4.253) 4.253 17.185 ( 0.000 0.000 2.803) 2.803 17.249 ( 0.000 0.000 4.018) 4.018 17.709 ( 0.000 0.000 0.585) 0.585 17.766 ( 0.000 -0.000 -1.485) 1.485 17.789 ( 0.000 0.000 -10.299) 10.299 17.916 ( 0.000 0.000 -8.427) 8.427 17.990 ( 0.000 -0.000 -11.184) 11.184 18.008 ( 0.000 -0.000 -9.502) 9.502 18.079 ( 0.000 0.000 5.881) 5.881 18.318 ( 0.000 0.000 5.146) 5.146 19.265 ( 0.000 -0.000 -9.016) 9.016 ======================= Grid point 221 (46/68) ======================= q-point: ( 0.14 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.910 ( 2.987 1.725 18.859) 19.172 1.948 ( 4.140 2.390 17.775) 18.406 2.898 ( -6.463 -3.731 3.772) 8.362 2.962 ( -6.226 -3.594 1.151) 7.280 3.043 ( -0.937 -0.541 10.339) 10.396 3.085 ( -3.111 -1.796 0.592) 3.640 3.177 ( -1.826 -1.055 3.421) 4.019 3.348 ( -2.079 -1.200 3.318) 4.095 3.465 ( 3.611 2.085 0.469) 4.196 3.567 ( 0.089 0.051 4.837) 4.838 3.619 ( -0.188 -0.109 2.929) 2.937 3.977 ( 0.253 0.146 -0.401) 0.496 4.021 ( 2.179 1.258 3.273) 4.128 4.078 ( 1.190 0.687 -1.599) 2.108 4.179 ( 4.401 2.541 8.550) 9.946 4.216 ( -1.432 -0.827 -0.108) 1.657 4.395 ( -1.003 -0.579 -3.195) 3.398 4.989 ( -1.630 -0.941 -3.552) 4.020 5.814 ( 2.414 1.394 -3.156) 4.211 6.038 ( 0.541 0.312 -4.946) 4.985 6.058 ( 1.715 0.990 -5.990) 6.309 6.171 ( -0.023 -0.013 -9.497) 9.497 6.217 ( 1.377 0.795 -8.229) 8.381 6.377 ( 2.636 1.522 -12.201) 12.575 6.509 ( 2.659 1.535 1.644) 3.483 6.687 ( -0.130 -0.075 -0.602) 0.620 6.860 ( -1.163 -0.671 -5.849) 6.001 6.980 ( -2.936 -1.695 3.795) 5.089 7.156 ( -2.044 -1.180 -8.249) 8.580 7.638 ( -7.336 -4.235 -4.379) 9.535 7.893 ( -1.233 -0.712 -1.772) 2.273 8.074 ( 6.140 3.545 4.084) 8.182 8.179 ( -0.761 -0.440 3.545) 3.653 8.241 ( 1.619 0.935 0.945) 2.095 8.325 ( 3.771 2.177 0.314) 4.365 8.361 ( 2.519 1.455 4.688) 5.517 8.528 ( 0.613 0.354 -0.162) 0.727 8.762 ( 0.961 0.555 -2.786) 2.999 8.866 ( -3.636 -2.099 2.961) 5.137 9.061 ( -2.456 -1.418 -2.584) 3.837 9.068 ( 2.102 1.214 -2.804) 3.708 9.126 ( -4.945 -2.855 2.436) 6.207 9.320 ( 2.389 1.379 -2.956) 4.043 9.408 ( -1.805 -1.042 -2.305) 3.107 9.478 ( -0.866 -0.500 -7.028) 7.099 9.552 ( 1.682 0.971 -0.448) 1.993 9.614 ( -0.477 -0.276 0.264) 0.611 9.842 ( 1.927 1.112 4.164) 4.721 9.987 ( 0.428 0.247 -0.782) 0.925 10.229 ( -7.261 -4.192 1.866) 8.589 10.268 ( -8.078 -4.664 3.274) 9.886 10.472 ( 3.053 1.763 8.230) 8.953 10.685 ( -0.181 -0.105 10.139) 10.141 11.062 ( 9.228 5.328 10.900) 15.243 11.444 ( -2.426 -1.401 -13.310) 13.602 11.593 ( 0.472 0.273 5.099) 5.128 11.848 ( 3.490 2.015 -9.274) 10.111 11.975 ( -2.675 -1.544 -5.009) 5.885 12.141 ( -0.036 -0.021 9.678) 9.678 12.417 ( -2.197 -1.268 -12.394) 12.651 12.483 ( 2.622 1.514 -0.922) 3.165 12.611 ( 1.165 0.673 0.562) 1.458 13.081 ( 0.027 0.015 -8.876) 8.876 14.133 ( 0.801 0.462 3.286) 3.413 14.319 ( 6.337 3.659 1.740) 7.522 14.780 ( 0.374 0.216 6.848) 6.862 14.820 ( -0.071 -0.041 3.739) 3.740 14.908 ( 1.399 0.808 5.684) 5.909 15.042 ( 2.846 1.643 3.868) 5.075 17.027 ( 3.657 2.111 4.626) 6.263 17.194 ( 1.145 0.661 2.713) 3.018 17.258 ( 1.209 0.698 3.728) 3.981 17.691 ( -5.594 -3.230 -3.817) 7.503 17.699 ( -1.302 -0.752 0.114) 1.508 17.757 ( -3.123 -1.803 -6.963) 7.842 17.868 ( -1.787 -1.032 -4.567) 5.011 17.936 ( -3.952 -2.282 -4.215) 6.212 18.057 ( 3.188 1.841 -10.508) 11.134 18.183 ( 6.390 3.689 -4.421) 8.601 18.309 ( -0.394 -0.228 5.408) 5.427 19.181 ( -7.079 -4.087 -8.655) 11.905 ======================= Grid point 222 (47/68) ======================= q-point: ( 0.29 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 6.558 3.786 15.402) 17.163 2.089 ( 7.924 4.575 13.558) 16.357 2.726 ( -7.342 -4.239 -0.210) 8.480 2.749 ( -10.172 -5.873 1.917) 11.900 2.914 ( -9.667 -5.581 8.199) 13.850 3.108 ( -3.818 -2.205 6.600) 7.937 3.150 ( 5.446 3.144 10.076) 11.877 3.300 ( -0.904 -0.522 0.724) 1.270 3.509 ( 0.757 0.437 3.251) 3.366 3.574 ( -0.762 -0.440 3.217) 3.336 3.626 ( 1.075 0.621 -2.144) 2.478 3.980 ( -0.491 -0.284 -1.039) 1.184 4.043 ( -0.510 -0.294 3.604) 3.651 4.076 ( -1.083 -0.625 -3.891) 4.086 4.199 ( 0.602 0.347 0.206) 0.725 4.328 ( 6.582 3.800 1.860) 7.825 4.396 ( 2.578 1.488 4.230) 5.172 4.932 ( -3.502 -2.022 -1.640) 4.364 5.866 ( 1.802 1.040 -4.910) 5.333 6.050 ( 0.498 0.287 -6.673) 6.698 6.103 ( 2.284 1.319 -7.427) 7.881 6.198 ( 2.026 1.170 -7.142) 7.515 6.255 ( 1.619 0.935 -7.113) 7.355 6.428 ( 1.430 0.825 -10.160) 10.293 6.584 ( 3.888 2.245 0.179) 4.493 6.689 ( -0.153 -0.089 -1.089) 1.103 6.836 ( -0.605 -0.349 -3.865) 3.927 6.913 ( -2.222 -1.283 0.787) 2.683 7.098 ( -2.914 -1.682 -7.204) 7.951 7.430 ( -10.049 -5.802 -3.587) 12.145 7.880 ( 0.144 0.083 0.017) 0.167 8.169 ( 1.112 0.642 6.562) 6.687 8.234 ( 4.802 2.773 3.120) 6.363 8.305 ( 4.602 2.657 2.955) 6.080 8.384 ( 2.479 1.431 -3.025) 4.165 8.456 ( 4.420 2.552 0.576) 5.136 8.516 ( -1.740 -1.004 3.706) 4.216 8.735 ( -4.886 -2.821 0.050) 5.642 8.818 ( 0.702 0.405 -0.191) 0.833 8.984 ( -1.880 -1.085 -4.563) 5.053 9.002 ( -3.852 -2.224 -0.240) 4.454 9.175 ( 4.200 2.425 4.114) 6.359 9.320 ( -3.703 -2.138 -1.788) 4.635 9.390 ( 1.020 0.589 -2.521) 2.783 9.460 ( -0.798 -0.461 -6.358) 6.424 9.545 ( -0.573 -0.331 1.072) 1.260 9.637 ( 0.943 0.544 -0.304) 1.131 9.880 ( -0.862 -0.497 3.279) 3.426 9.998 ( 1.963 1.133 -0.370) 2.297 10.054 ( -7.349 -4.243 1.706) 8.656 10.102 ( -5.297 -3.058 -0.297) 6.124 10.497 ( -0.405 -0.234 8.865) 8.878 10.725 ( 4.130 2.385 12.617) 13.488 11.276 ( 5.214 3.010 1.877) 6.306 11.409 ( 2.996 1.730 -3.892) 5.207 11.563 ( -3.045 -1.758 4.851) 5.991 11.884 ( -3.642 -2.102 -5.236) 6.715 11.954 ( 3.951 2.281 -7.268) 8.582 12.128 ( -2.394 -1.382 3.907) 4.786 12.376 ( -0.516 -0.298 -9.824) 9.842 12.540 ( 2.171 1.253 -1.332) 2.839 12.645 ( 1.687 0.974 0.290) 1.969 13.076 ( -0.615 -0.355 -10.554) 10.578 14.171 ( 2.476 1.429 1.286) 3.135 14.479 ( 6.095 3.519 -1.715) 7.244 14.740 ( -2.874 -1.659 7.563) 8.259 14.821 ( 1.451 0.838 7.009) 7.207 15.002 ( 3.715 2.145 5.198) 6.740 15.112 ( 3.974 2.294 3.458) 5.745 17.101 ( 2.294 1.325 3.068) 4.054 17.244 ( 2.749 1.587 2.610) 4.110 17.337 ( 6.152 3.552 4.665) 8.498 17.552 ( -5.885 -3.398 -2.344) 7.188 17.635 ( -4.700 -2.713 -0.477) 5.448 17.656 ( -4.967 -2.868 -4.662) 7.392 17.819 ( -2.411 -1.392 -1.578) 3.200 17.885 ( -0.588 -0.340 -1.898) 2.016 18.119 ( 2.134 1.232 -13.323) 13.549 18.260 ( -0.141 -0.081 -0.566) 0.589 18.373 ( 6.623 3.824 -2.783) 8.138 18.967 ( -11.105 -6.412 -8.360) 15.308 ======================= Grid point 223 (48/68) ======================= q-point: ( 0.43 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 5.139 2.967 9.346) 11.070 2.264 ( 5.593 3.229 7.803) 10.129 2.538 ( -7.925 -4.575 8.782) 12.683 2.584 ( -6.386 -3.687 7.303) 10.379 2.726 ( -1.555 -0.898 3.717) 4.127 3.028 ( -2.182 -1.260 7.041) 7.478 3.249 ( 1.897 1.095 6.791) 7.136 3.350 ( 5.772 3.332 1.507) 6.833 3.492 ( -3.471 -2.004 1.810) 4.398 3.540 ( -1.010 -0.583 4.406) 4.558 3.636 ( -0.602 -0.348 -4.252) 4.309 3.961 ( -0.306 -0.177 -0.095) 0.366 4.028 ( -0.763 -0.441 0.015) 0.881 4.042 ( -1.393 -0.804 -2.736) 3.174 4.231 ( 1.849 1.068 -0.526) 2.199 4.371 ( -0.315 -0.182 2.988) 3.010 4.563 ( 7.814 4.511 3.502) 9.678 4.830 ( -4.893 -2.825 1.962) 5.982 5.887 ( 0.081 0.047 -6.085) 6.086 6.062 ( 0.482 0.278 -8.573) 8.591 6.159 ( 1.935 1.117 -6.737) 7.098 6.242 ( 1.794 1.036 -6.341) 6.671 6.273 ( -0.117 -0.067 -6.836) 6.837 6.432 ( -0.890 -0.514 -8.576) 8.638 6.664 ( -1.926 -1.112 -2.238) 3.155 6.685 ( 4.767 2.752 -0.994) 5.594 6.832 ( 0.104 0.060 -1.414) 1.419 6.882 ( -1.587 -0.916 -3.668) 4.100 7.059 ( 0.241 0.139 -5.526) 5.533 7.227 ( -6.389 -3.689 -2.065) 7.661 7.894 ( 0.930 0.537 2.579) 2.794 8.183 ( -0.080 -0.046 6.038) 6.038 8.300 ( 1.835 1.060 1.367) 2.522 8.380 ( -5.954 -3.437 2.216) 7.223 8.427 ( 3.115 1.798 5.324) 6.425 8.475 ( 3.642 2.103 -3.432) 5.429 8.583 ( 5.503 3.177 0.717) 6.395 8.657 ( -0.528 -0.305 -1.804) 1.904 8.794 ( -2.603 -1.503 1.566) 3.389 8.953 ( 0.259 0.150 0.918) 0.965 9.014 ( 2.037 1.176 -3.359) 4.101 9.190 ( -3.991 -2.304 0.992) 4.714 9.247 ( -1.213 -0.700 1.648) 2.163 9.412 ( 0.852 0.492 -0.168) 0.998 9.429 ( -1.462 -0.844 -3.634) 4.006 9.539 ( -0.348 -0.201 -3.331) 3.355 9.638 ( -0.744 -0.430 0.937) 1.271 9.816 ( -2.672 -1.543 1.693) 3.520 9.916 ( -4.362 -2.519 2.221) 5.505 10.041 ( -0.115 -0.066 -2.817) 2.821 10.083 ( 3.907 2.256 1.682) 4.815 10.501 ( 1.206 0.696 10.797) 10.886 10.829 ( 3.990 2.304 9.598) 10.647 11.276 ( -1.302 -0.752 -2.804) 3.181 11.462 ( -4.098 -2.366 -0.582) 4.767 11.589 ( 6.939 4.006 4.980) 9.433 11.806 ( -2.384 -1.376 -1.405) 3.090 12.022 ( -4.401 -2.541 -6.293) 8.088 12.039 ( 1.610 0.930 -2.268) 2.933 12.394 ( 1.558 0.900 -7.219) 7.440 12.578 ( 1.152 0.665 -0.405) 1.390 12.675 ( 0.568 0.328 -0.663) 0.932 13.053 ( -1.208 -0.697 -11.808) 11.890 14.235 ( 2.897 1.672 -0.822) 3.444 14.502 ( -3.719 -2.147 -0.717) 4.354 14.763 ( 4.279 2.470 6.250) 7.967 14.855 ( 1.283 0.741 8.597) 8.724 15.030 ( -0.592 -0.342 6.363) 6.400 15.211 ( 3.358 1.939 2.282) 4.499 17.140 ( 1.175 0.679 1.053) 1.718 17.304 ( 2.152 1.242 0.799) 2.610 17.395 ( -4.032 -2.328 0.836) 4.730 17.468 ( -2.839 -1.639 -0.339) 3.296 17.551 ( -2.247 -1.297 -1.225) 2.869 17.594 ( 3.805 2.197 4.601) 6.362 17.796 ( 0.921 0.532 0.001) 1.064 17.869 ( -1.075 -0.621 -1.078) 1.644 18.150 ( 0.604 0.349 -15.291) 15.307 18.251 ( -0.310 -0.179 1.191) 1.243 18.539 ( 7.341 4.239 -7.145) 11.087 18.711 ( -10.493 -6.058 -8.903) 15.036 ======================= Grid point 224 (49/68) ======================= q-point: (-0.43 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( -6.206 -3.583 7.845) 10.626 2.257 ( -10.355 -5.979 9.524) 15.287 2.395 ( 5.561 3.211 6.076) 8.841 2.660 ( 8.790 5.075 10.813) 14.831 2.824 ( 6.720 3.880 4.834) 9.143 3.032 ( 2.984 1.723 5.354) 6.367 3.274 ( 0.364 0.210 4.161) 4.182 3.369 ( -5.925 -3.421 4.369) 8.117 3.492 ( 4.172 2.409 0.529) 4.846 3.518 ( -0.294 -0.170 4.007) 4.021 3.610 ( -1.051 -0.607 -2.128) 2.450 3.981 ( 1.098 0.634 -0.687) 1.442 4.009 ( 0.063 0.036 -3.894) 3.895 4.029 ( 0.264 0.152 0.551) 0.629 4.268 ( 0.937 0.541 -1.297) 1.689 4.333 ( -3.059 -1.766 4.262) 5.535 4.584 ( -6.114 -3.530 2.509) 7.492 4.827 ( 4.893 2.825 2.738) 6.278 5.878 ( -0.763 -0.441 -6.242) 6.304 6.072 ( 0.434 0.250 -9.971) 9.984 6.155 ( -2.055 -1.187 -4.706) 5.270 6.243 ( -2.035 -1.175 -8.039) 8.376 6.286 ( 0.802 0.463 -5.289) 5.369 6.416 ( 0.225 0.130 -8.295) 8.299 6.605 ( -3.123 -1.803 -3.104) 4.758 6.750 ( -0.904 -0.522 -3.332) 3.491 6.840 ( 0.384 0.222 0.081) 0.451 6.858 ( 1.305 0.753 -2.211) 2.676 7.046 ( -0.529 -0.306 -5.339) 5.373 7.243 ( 6.921 3.996 -2.751) 8.452 7.919 ( 1.094 0.632 3.433) 3.658 8.166 ( -1.536 -0.887 4.141) 4.505 8.212 ( -5.769 -3.331 1.621) 6.855 8.338 ( -0.395 -0.228 2.091) 2.140 8.415 ( -2.723 -1.572 4.126) 5.188 8.546 ( 1.218 0.703 -1.341) 1.943 8.694 ( 3.278 1.893 -0.714) 3.852 8.746 ( 6.997 4.040 -1.525) 8.222 8.756 ( -0.432 -0.250 -0.684) 0.846 8.919 ( -2.299 -1.327 3.791) 4.628 9.025 ( -4.421 -2.552 -1.548) 5.334 9.126 ( 1.830 1.057 -2.211) 3.058 9.235 ( 0.769 0.444 0.302) 0.938 9.390 ( -1.304 -0.753 -0.737) 1.676 9.427 ( -1.786 -1.031 -0.520) 2.127 9.545 ( 2.667 1.540 -0.184) 3.085 9.613 ( -1.305 -0.753 -0.767) 1.691 9.798 ( -0.402 -0.232 2.405) 2.449 9.864 ( 1.077 0.622 2.471) 2.766 10.069 ( 1.876 1.083 -2.005) 2.952 10.148 ( 1.517 0.876 0.297) 1.777 10.552 ( 2.882 1.664 13.250) 13.662 10.874 ( -0.429 -0.247 6.380) 6.399 11.229 ( -3.172 -1.831 3.721) 5.221 11.394 ( -1.652 -0.954 -10.221) 10.397 11.685 ( 2.321 1.340 6.471) 7.004 11.781 ( -0.653 -0.377 -2.009) 2.146 11.938 ( -1.214 -0.701 -2.673) 3.018 12.070 ( 0.263 0.152 -2.448) 2.467 12.434 ( 1.823 1.053 -9.309) 9.544 12.587 ( -0.592 -0.342 2.550) 2.640 12.660 ( -1.703 -0.983 -4.102) 4.549 13.035 ( -0.137 -0.079 -10.698) 10.699 14.290 ( 1.744 1.007 -1.682) 2.624 14.390 ( -5.385 -3.109 2.109) 6.566 14.840 ( 1.712 0.989 5.119) 5.488 14.874 ( 0.463 0.268 8.570) 8.587 14.997 ( -2.130 -1.230 6.018) 6.501 15.225 ( -2.328 -1.344 1.827) 3.250 17.140 ( -1.337 -0.772 -0.996) 1.838 17.276 ( -3.810 -2.200 5.030) 6.682 17.333 ( -1.394 -0.805 0.378) 1.654 17.443 ( 1.940 1.120 -0.942) 2.430 17.553 ( 2.736 1.580 -0.060) 3.160 17.672 ( 1.584 0.914 0.186) 1.838 17.834 ( -1.477 -0.853 0.028) 1.705 17.891 ( 6.024 3.478 3.141) 7.632 18.148 ( -0.799 -0.461 -16.197) 16.223 18.246 ( -0.208 -0.120 0.564) 0.613 18.464 ( -8.620 -4.977 -8.170) 12.877 18.756 ( 9.507 5.489 -8.469) 13.865 ======================= Grid point 225 (50/68) ======================= q-point: (-0.29 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( -5.958 -3.440 14.838) 16.356 2.057 ( -6.628 -3.827 13.733) 15.722 2.597 ( 11.300 6.524 1.313) 13.114 2.866 ( 8.064 4.656 3.566) 9.971 2.943 ( 4.021 2.321 6.664) 8.122 3.134 ( 1.744 1.007 6.764) 7.058 3.221 ( -0.754 -0.435 11.466) 11.499 3.312 ( -0.401 -0.231 -1.115) 1.207 3.459 ( -2.099 -1.212 1.139) 2.679 3.568 ( 0.417 0.241 -0.581) 0.754 3.624 ( 1.790 1.034 4.751) 5.182 3.972 ( -0.748 -0.432 -4.040) 4.131 4.027 ( 0.778 0.449 1.922) 2.122 4.085 ( 3.733 2.155 -2.131) 4.808 4.199 ( -6.357 -3.670 2.791) 7.853 4.298 ( -0.614 -0.354 1.321) 1.499 4.436 ( -5.182 -2.992 3.032) 6.708 4.930 ( 3.571 2.062 -1.180) 4.289 5.853 ( -1.466 -0.846 -5.448) 5.705 6.079 ( -0.038 -0.022 -10.553) 10.553 6.095 ( -2.644 -1.526 -3.605) 4.724 6.187 ( -2.419 -1.397 -6.860) 7.406 6.264 ( -2.090 -1.207 -6.139) 6.596 6.428 ( -0.601 -0.347 -11.365) 11.386 6.543 ( -1.850 -1.068 -1.415) 2.562 6.692 ( -2.333 -1.347 0.349) 2.717 6.843 ( 0.483 0.279 -2.531) 2.592 6.920 ( 3.056 1.765 0.102) 3.530 7.085 ( 3.056 1.764 -7.192) 8.011 7.444 ( 9.695 5.597 -3.803) 11.823 7.926 ( -0.621 -0.358 1.415) 1.586 8.102 ( -2.852 -1.647 1.172) 3.496 8.159 ( 0.280 0.161 3.383) 3.399 8.300 ( -2.616 -1.510 2.508) 3.926 8.341 ( -3.512 -2.028 5.402) 6.755 8.510 ( -4.002 -2.311 -1.081) 4.746 8.708 ( -5.107 -2.948 0.474) 5.916 8.749 ( -0.020 -0.012 -2.893) 2.893 8.810 ( 0.578 0.334 1.189) 1.363 8.922 ( 3.981 2.299 -1.694) 4.899 9.050 ( 7.091 4.094 -1.061) 8.256 9.155 ( -1.436 -0.829 1.741) 2.404 9.254 ( 1.222 0.706 -3.987) 4.229 9.366 ( -0.315 -0.182 -0.994) 1.058 9.421 ( 2.176 1.256 0.296) 2.530 9.578 ( -1.519 -0.877 -1.776) 2.497 9.607 ( 0.957 0.553 0.481) 1.205 9.781 ( 0.270 0.156 2.875) 2.892 9.986 ( 8.608 4.970 3.484) 10.533 10.081 ( -1.536 -0.887 -0.004) 1.773 10.185 ( 2.869 1.657 -0.689) 3.384 10.585 ( -1.335 -0.771 11.874) 11.974 10.816 ( -3.708 -2.141 7.524) 8.657 11.145 ( -4.475 -2.584 7.893) 9.434 11.374 ( 0.534 0.308 -13.125) 13.139 11.700 ( -1.625 -0.938 0.464) 1.933 11.805 ( 2.750 1.588 -0.629) 3.237 11.928 ( -0.055 -0.032 -2.345) 2.345 12.081 ( 1.382 0.798 1.676) 2.315 12.459 ( -0.056 -0.032 -11.223) 11.223 12.543 ( -2.833 -1.636 1.413) 3.563 12.625 ( -1.122 -0.648 -2.779) 3.066 13.049 ( 1.175 0.678 -8.884) 8.987 14.266 ( -5.225 -3.016 2.474) 6.520 14.310 ( -0.302 -0.174 -0.135) 0.374 14.842 ( -1.116 -0.644 5.838) 5.978 14.880 ( 0.143 0.083 7.342) 7.344 14.928 ( -4.116 -2.377 5.047) 6.933 15.130 ( -4.852 -2.801 2.081) 5.976 17.097 ( -2.411 -1.392 1.645) 3.234 17.203 ( -2.345 -1.354 5.604) 6.224 17.290 ( -1.962 -1.133 2.141) 3.117 17.546 ( 6.421 3.707 -3.360) 8.140 17.640 ( 4.092 2.363 -1.207) 4.877 17.707 ( 1.878 1.084 -2.758) 3.508 17.804 ( -0.702 -0.405 -0.060) 0.813 18.004 ( 3.019 1.743 0.400) 3.509 18.115 ( -1.967 -1.136 -15.268) 15.436 18.225 ( -2.701 -1.559 -4.230) 5.255 18.318 ( -3.127 -1.806 -0.126) 3.613 18.984 ( 10.081 5.820 -8.414) 14.363 ======================= Grid point 226 (51/68) ======================= q-point: (-0.14 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( -2.243 -1.295 18.874) 19.051 1.944 ( -3.483 -2.011 17.769) 18.218 2.869 ( 10.827 6.251 1.189) 12.558 2.971 ( 1.427 0.824 6.793) 6.990 3.030 ( 3.410 1.969 4.819) 6.223 3.101 ( 0.204 0.118 2.808) 2.818 3.258 ( -2.164 -1.250 5.629) 6.159 3.318 ( 3.009 1.738 2.576) 4.326 3.432 ( -0.752 -0.434 -1.467) 1.705 3.572 ( 0.012 0.007 5.758) 5.758 3.631 ( -0.867 -0.501 3.303) 3.452 3.968 ( 0.528 0.305 -1.461) 1.583 4.024 ( -2.157 -1.245 1.798) 3.071 4.078 ( -2.452 -1.416 2.145) 3.552 4.148 ( 0.635 0.366 3.342) 3.422 4.244 ( -2.359 -1.362 3.575) 4.495 4.396 ( 0.740 0.427 -3.441) 3.545 4.988 ( 1.677 0.968 -3.475) 3.978 5.811 ( -2.067 -1.193 -3.374) 4.133 6.049 ( -1.412 -0.815 -3.894) 4.221 6.055 ( -1.690 -0.976 -6.996) 7.263 6.164 ( 0.569 0.329 -9.151) 9.175 6.220 ( -1.536 -0.887 -8.186) 8.376 6.379 ( -2.834 -1.636 -13.028) 13.433 6.503 ( -1.931 -1.115 1.798) 2.864 6.681 ( 0.760 0.439 -0.157) 0.892 6.862 ( 0.975 0.563 -5.462) 5.577 6.985 ( 2.447 1.413 3.423) 4.439 7.152 ( 2.492 1.439 -8.326) 8.809 7.642 ( 6.901 3.984 -4.418) 9.111 7.913 ( -0.211 -0.122 -1.457) 1.477 8.036 ( -2.767 -1.598 3.359) 4.636 8.201 ( 2.050 1.184 1.518) 2.813 8.229 ( -2.552 -1.473 1.338) 3.236 8.281 ( -1.632 -0.942 5.266) 5.593 8.400 ( -5.070 -2.927 2.040) 6.200 8.563 ( -4.898 -2.828 -0.482) 5.676 8.752 ( 0.097 0.056 -3.262) 3.264 8.867 ( 3.346 1.932 2.339) 4.516 9.040 ( 4.766 2.752 -1.723) 5.767 9.065 ( -2.932 -1.693 0.869) 3.496 9.192 ( 1.541 0.890 -1.397) 2.262 9.273 ( 0.917 0.530 -3.382) 3.544 9.396 ( 2.558 1.477 -1.866) 3.493 9.481 ( 1.913 1.104 -7.909) 8.212 9.543 ( -2.176 -1.257 1.942) 3.176 9.607 ( 1.034 0.597 -0.264) 1.222 9.811 ( 1.573 0.908 4.254) 4.626 10.009 ( -2.931 -1.692 -0.557) 3.430 10.231 ( 10.706 6.181 3.437) 12.832 10.269 ( 4.054 2.341 1.858) 5.037 10.491 ( -5.330 -3.077 8.760) 10.706 10.732 ( -3.824 -2.208 8.197) 9.311 11.028 ( -5.294 -3.056 12.283) 13.720 11.424 ( 3.271 1.888 -13.806) 14.313 11.634 ( -3.954 -2.283 3.244) 5.601 11.819 ( -0.586 -0.338 -7.711) 7.740 11.974 ( 2.764 1.596 -4.827) 5.787 12.124 ( 1.915 1.106 8.882) 9.153 12.442 ( -0.593 -0.342 -11.689) 11.709 12.482 ( -2.504 -1.446 -1.334) 3.184 12.606 ( -0.621 -0.359 0.415) 0.829 13.074 ( 0.759 0.438 -8.413) 8.459 14.161 ( -3.488 -2.014 3.369) 5.251 14.280 ( -2.157 -1.245 1.956) 3.167 14.804 ( -2.008 -1.159 5.423) 5.898 14.826 ( -3.378 -1.950 4.663) 6.079 14.900 ( 1.475 0.852 6.531) 6.749 15.040 ( -3.083 -1.780 3.113) 4.729 17.024 ( -3.371 -1.946 4.563) 5.998 17.184 ( 0.129 0.074 2.948) 2.951 17.256 ( -0.882 -0.509 3.450) 3.597 17.701 ( 1.655 0.955 -0.224) 1.924 17.703 ( 5.975 3.450 -6.630) 9.569 17.747 ( 1.281 0.739 -2.602) 2.993 17.837 ( 3.996 2.307 -4.213) 6.248 18.014 ( -1.697 -0.980 -7.658) 7.905 18.065 ( -2.709 -1.564 -11.211) 11.640 18.135 ( -3.760 -2.171 -1.200) 4.504 18.308 ( 0.674 0.389 4.910) 4.972 19.184 ( 6.772 3.910 -8.684) 11.686 ======================= Grid point 228 (52/68) ======================= q-point: ( 0.14 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 4.073 5.150 16.319) 17.590 2.033 ( 4.676 6.053 15.108) 16.934 2.692 ( -3.848 -13.177 0.320) 13.731 2.890 ( -7.134 -5.509 1.564) 9.148 2.989 ( -1.431 -5.546 4.971) 7.584 3.084 ( -1.275 2.734 11.717) 12.100 3.200 ( -4.710 -0.039 8.306) 9.548 3.306 ( 0.277 -0.669 -0.893) 1.149 3.473 ( 2.210 -0.668 2.486) 3.393 3.555 ( -0.521 -1.441 0.915) 1.784 3.637 ( -0.033 0.788 2.658) 2.773 3.973 ( 0.407 -0.665 -2.034) 2.178 4.040 ( -0.036 0.255 -0.058) 0.264 4.116 ( -0.137 0.170 -0.241) 0.325 4.166 ( 2.285 1.841 2.315) 3.738 4.277 ( 2.046 3.488 3.092) 5.091 4.409 ( 0.714 3.293 1.485) 3.682 4.950 ( -1.677 -3.040 -2.196) 4.108 5.848 ( 1.523 1.704 -4.704) 5.230 6.051 ( -0.548 0.695 -6.279) 6.341 6.095 ( 1.214 2.310 -7.264) 7.719 6.178 ( 1.417 1.382 -7.285) 7.550 6.250 ( 1.089 2.417 -7.049) 7.531 6.421 ( 1.132 2.280 -11.599) 11.875 6.546 ( 2.461 1.742 0.128) 3.018 6.685 ( 0.753 0.611 0.115) 0.976 6.843 ( -0.740 -0.775 -4.103) 4.241 6.934 ( -2.088 -2.749 1.498) 3.763 7.109 ( -1.319 -3.288 -7.672) 8.451 7.496 ( -6.077 -9.469 -3.923) 11.916 7.903 ( -1.130 1.698 -0.006) 2.040 8.113 ( 3.872 1.073 3.196) 5.134 8.211 ( 4.294 -0.936 3.224) 5.450 8.255 ( -0.253 4.118 3.552) 5.444 8.341 ( 3.522 1.090 2.509) 4.460 8.450 ( -0.555 5.207 -0.248) 5.242 8.609 ( -2.767 6.870 0.388) 7.417 8.750 ( -0.518 -1.723 -0.939) 2.030 8.837 ( 0.144 -0.141 0.360) 0.413 8.937 ( -3.031 -6.653 -2.150) 7.620 9.108 ( -3.476 0.887 -0.468) 3.618 9.146 ( 3.237 0.903 1.330) 3.615 9.299 ( 2.645 -2.397 -3.928) 5.307 9.357 ( -1.143 -3.321 -1.994) 4.039 9.443 ( -0.428 -3.059 -3.112) 4.385 9.549 ( -1.275 -0.063 0.891) 1.557 9.621 ( 1.297 0.470 -0.183) 1.391 9.835 ( 4.080 -1.072 3.526) 5.497 10.028 ( -1.463 2.134 -0.202) 2.595 10.084 ( -2.977 -9.316 2.693) 10.144 10.163 ( -5.861 -3.272 -0.791) 6.759 10.568 ( 0.148 6.471 8.697) 10.841 10.719 ( -2.896 2.843 12.128) 12.789 11.184 ( 9.255 4.956 7.931) 13.157 11.380 ( -1.479 -2.354 -10.814) 11.166 11.643 ( -3.357 2.715 3.101) 5.316 11.844 ( 2.148 -2.923 -7.831) 8.630 11.931 ( -0.442 -2.034 -0.569) 2.158 12.132 ( 2.053 -0.375 1.678) 2.678 12.413 ( -3.379 0.740 -8.446) 9.127 12.527 ( 1.551 2.611 -2.386) 3.862 12.629 ( 1.387 1.116 -0.383) 1.821 13.067 ( 0.392 -1.308 -9.356) 9.455 14.187 ( -0.882 4.454 2.001) 4.962 14.380 ( 7.292 1.948 0.423) 7.560 14.776 ( -4.181 -1.250 6.428) 7.769 14.861 ( -0.588 4.678 5.636) 7.348 14.951 ( 4.941 2.918 5.589) 8.010 15.093 ( 1.522 3.677 3.188) 5.099 17.083 ( 1.925 2.871 3.385) 4.838 17.213 ( 2.856 1.717 3.627) 4.925 17.287 ( 2.524 2.211 3.418) 4.790 17.593 ( -3.627 -6.677 -3.606) 8.411 17.649 ( -2.920 -4.635 -1.556) 5.695 17.704 ( -2.695 -1.733 -3.189) 4.520 17.828 ( 1.155 -1.774 -1.749) 2.746 17.926 ( -6.132 -0.359 -3.044) 6.855 18.137 ( 1.300 5.273 -12.700) 13.813 18.237 ( 4.471 1.593 -5.669) 7.394 18.308 ( 1.893 0.664 3.661) 4.174 19.038 ( -6.256 -9.819 -8.410) 14.362 ======================= Grid point 229 (53/68) ======================= q-point: ( 0.29 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( 5.908 7.373 12.704) 15.832 2.208 ( 6.896 7.449 10.719) 14.762 2.523 ( -1.705 -9.856 3.716) 10.670 2.703 ( -7.582 -3.642 2.490) 8.772 2.809 ( -11.604 -5.345 8.100) 15.127 3.034 ( -1.498 -5.747 8.104) 10.047 3.219 ( 2.637 3.477 8.343) 9.415 3.322 ( 1.076 2.624 -1.907) 3.417 3.478 ( 1.574 -3.288 3.601) 5.125 3.534 ( -0.949 -1.558 0.650) 1.936 3.638 ( -0.241 -0.774 -0.533) 0.970 3.934 ( -0.924 -4.906 -2.087) 5.411 4.039 ( -1.046 2.048 -1.181) 2.585 4.120 ( -1.403 2.298 0.149) 2.696 4.190 ( 1.392 -0.330 -0.627) 1.561 4.395 ( 2.670 4.959 1.870) 5.934 4.493 ( 5.000 6.061 6.276) 10.056 4.866 ( -3.763 -4.787 0.214) 6.093 5.881 ( 0.848 0.445 -5.801) 5.879 6.051 ( 0.316 -0.193 -7.719) 7.728 6.134 ( 1.391 1.067 -7.431) 7.635 6.229 ( 1.898 2.460 -6.377) 7.094 6.288 ( 0.199 2.095 -6.868) 7.183 6.444 ( -0.265 0.379 -10.009) 10.020 6.618 ( 4.010 1.199 -0.238) 4.192 6.701 ( -0.735 1.683 -1.738) 2.529 6.830 ( -0.364 -0.319 -2.081) 2.136 6.891 ( -0.361 -0.960 -1.518) 1.832 7.055 ( -0.962 -2.133 -6.334) 6.753 7.288 ( -7.067 -8.006 -2.874) 11.059 7.917 ( -0.539 3.501 2.196) 4.167 8.166 ( 2.244 -0.103 5.597) 6.031 8.253 ( 2.085 -1.492 2.016) 3.262 8.345 ( 4.090 2.443 3.353) 5.826 8.401 ( 3.992 -1.232 1.367) 4.396 8.496 ( 0.703 3.915 0.861) 4.070 8.566 ( -6.050 1.165 -0.482) 6.180 8.710 ( -1.825 1.720 -1.116) 2.744 8.807 ( -2.943 -3.497 -0.473) 4.595 8.914 ( 3.396 2.223 -0.155) 4.062 9.082 ( -2.225 4.876 -2.270) 5.820 9.206 ( 0.380 -7.879 -1.920) 8.118 9.239 ( -1.409 2.152 3.411) 4.272 9.372 ( 4.050 -2.898 -3.283) 5.965 9.411 ( 0.113 -3.364 -0.821) 3.465 9.509 ( -1.590 -1.612 1.272) 2.598 9.636 ( 0.458 -0.731 -1.361) 1.612 9.866 ( -1.091 -0.753 3.470) 3.715 9.962 ( -2.541 -3.588 1.593) 4.676 10.030 ( -0.572 -1.433 -0.591) 1.652 10.070 ( -1.427 1.920 -2.576) 3.515 10.590 ( -4.878 8.723 9.394) 13.716 10.773 ( 5.243 2.078 12.805) 13.992 11.292 ( 0.777 -6.807 6.465) 9.420 11.370 ( 1.637 1.849 -8.638) 8.984 11.636 ( 0.154 6.299 3.002) 6.979 11.798 ( -0.579 -5.810 -5.339) 7.912 11.939 ( 1.569 -3.360 1.731) 4.092 12.138 ( -2.382 2.105 -9.529) 10.046 12.383 ( -0.269 0.614 -2.803) 2.881 12.576 ( 1.167 2.352 -2.954) 3.952 12.662 ( 1.178 0.513 -0.050) 1.286 13.056 ( -0.235 -1.276 -11.223) 11.297 14.231 ( 0.900 4.102 -0.356) 4.215 14.503 ( 3.976 -0.259 -1.095) 4.132 14.687 ( -1.457 -3.180 7.629) 8.392 14.915 ( -0.279 6.938 7.169) 9.980 15.038 ( 1.341 1.720 6.311) 6.677 15.165 ( 3.324 2.328 2.597) 4.818 17.136 ( 1.474 2.607 1.095) 3.188 17.282 ( 2.405 2.312 1.941) 3.859 17.392 ( 4.246 0.695 4.078) 5.928 17.479 ( -1.466 -3.339 -0.685) 3.711 17.547 ( -2.743 -4.270 -0.406) 5.091 17.605 ( -5.334 -3.290 -2.798) 6.863 17.806 ( -1.360 -0.286 -0.207) 1.405 17.872 ( -0.513 -0.577 -0.882) 1.172 18.199 ( -0.673 6.248 -13.215) 14.634 18.255 ( -0.656 0.049 0.069) 0.661 18.430 ( 8.441 1.797 -5.801) 10.399 18.805 ( -9.167 -9.618 -8.764) 15.917 ======================= Grid point 230 (54/68) ======================= q-point: ( 0.43 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( -3.384 2.973 6.854) 8.202 2.332 ( 0.895 3.595 6.767) 7.715 2.441 ( -7.642 -4.394 9.668) 13.083 2.557 ( 1.202 1.191 9.917) 10.060 2.719 ( 7.383 0.312 4.416) 8.609 2.985 ( 2.208 -4.682 8.414) 9.879 3.268 ( 0.598 1.006 2.947) 3.171 3.383 ( 2.552 -2.353 -0.716) 3.544 3.476 ( -3.219 1.972 3.012) 4.829 3.488 ( 1.794 -1.896 2.609) 3.691 3.616 ( -0.439 -1.551 -0.938) 1.865 3.900 ( 3.408 -5.001 -2.537) 6.562 4.039 ( -1.821 3.213 -1.259) 3.902 4.103 ( -3.329 2.977 0.056) 4.466 4.224 ( 2.837 -1.447 -1.350) 3.459 4.421 ( -4.577 5.074 4.454) 8.157 4.638 ( 0.560 1.892 2.436) 3.135 4.762 ( 1.345 -3.409 3.900) 5.351 5.886 ( -0.349 -0.047 -6.251) 6.261 6.057 ( 0.706 -0.657 -8.754) 8.807 6.153 ( 0.541 -1.172 -6.343) 6.473 6.272 ( -0.585 1.219 -7.957) 8.071 6.297 ( -0.695 2.284 -5.409) 5.912 6.429 ( -0.922 0.121 -9.146) 9.193 6.645 ( -2.285 -0.297 -1.885) 2.977 6.732 ( 2.754 0.857 -2.395) 3.749 6.827 ( 0.283 0.229 -1.447) 1.492 6.869 ( -1.450 -0.365 -3.074) 3.418 7.053 ( -0.317 -0.826 -4.951) 5.029 7.165 ( 2.359 -2.203 -1.988) 3.790 7.941 ( -1.001 3.631 4.453) 5.833 8.177 ( -0.575 -0.534 5.000) 5.061 8.263 ( -1.566 -2.761 2.707) 4.171 8.337 ( -1.044 -0.325 0.952) 1.449 8.438 ( -1.057 -2.793 3.909) 4.919 8.509 ( 2.797 0.665 -2.766) 3.990 8.595 ( 4.963 0.427 1.262) 5.139 8.730 ( 0.829 2.806 -0.429) 2.958 8.760 ( -0.183 1.765 -1.468) 2.303 8.979 ( -1.230 1.209 -0.385) 1.767 9.049 ( -2.902 -0.252 -1.559) 3.304 9.153 ( -0.752 1.090 -2.576) 2.896 9.222 ( -1.769 -0.938 4.093) 4.556 9.379 ( 3.388 -5.122 -0.386) 6.153 9.395 ( 0.001 -1.846 -1.057) 2.127 9.522 ( 2.648 0.777 0.533) 2.811 9.609 ( -1.709 -1.821 -1.055) 2.711 9.828 ( -1.890 1.330 2.797) 3.628 9.901 ( -2.674 0.894 1.094) 3.024 10.025 ( 1.934 -1.265 -3.122) 3.884 10.113 ( 2.601 0.200 -0.026) 2.609 10.607 ( -3.389 8.937 12.415) 15.668 10.873 ( 2.146 1.824 8.919) 9.353 11.193 ( 0.567 -10.255 7.982) 13.008 11.406 ( 0.213 3.213 -11.506) 11.948 11.713 ( -1.419 2.500 3.516) 4.541 11.756 ( 1.712 -2.052 -4.352) 5.107 11.889 ( 0.249 -5.003 2.924) 5.800 12.133 ( -1.739 3.843 -11.451) 12.203 12.400 ( 1.541 -0.269 -2.196) 2.697 12.604 ( -0.543 1.657 -1.123) 2.074 12.669 ( -0.213 -0.777 -1.725) 1.904 13.039 ( -0.447 -0.437 -11.802) 11.819 14.283 ( 0.809 2.416 -2.348) 3.465 14.470 ( -5.096 -0.193 2.076) 5.506 14.704 ( 5.948 -4.917 6.272) 9.944 14.969 ( -1.997 6.759 6.686) 9.714 15.037 ( -2.265 0.843 7.526) 7.905 15.218 ( 1.367 -1.337 2.021) 2.782 17.174 ( -1.159 2.691 -0.431) 2.961 17.329 ( -2.450 0.742 1.351) 2.894 17.340 ( -0.498 -1.671 0.576) 1.836 17.438 ( -2.095 -1.267 0.011) 2.448 17.518 ( 0.397 -1.752 -0.344) 1.829 17.595 ( 7.008 -2.444 2.087) 7.710 17.810 ( 1.938 0.062 1.038) 2.199 17.859 ( -0.661 0.256 0.193) 0.734 18.232 ( -2.606 5.802 -10.215) 12.034 18.248 ( -0.811 1.486 -2.542) 3.054 18.549 ( -6.689 -5.798 -8.335) 12.159 18.620 ( 8.469 -0.391 -9.081) 12.424 ======================= Grid point 232 (55/68) ======================= q-point: (-0.43 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -9.420 0.043 12.180) 15.398 2.190 ( -11.466 -0.882 10.890) 15.838 2.464 ( 8.808 2.943 3.122) 9.797 2.727 ( 10.859 1.692 6.290) 12.663 2.880 ( 6.649 1.762 6.960) 9.785 3.035 ( 7.638 -2.328 7.030) 10.638 3.251 ( -2.956 -2.498 7.852) 8.754 3.326 ( -2.776 -0.357 -2.174) 3.544 3.469 ( 1.188 -2.300 4.796) 5.451 3.522 ( 1.475 0.770 -2.060) 2.648 3.623 ( 1.179 1.368 2.101) 2.770 3.938 ( 4.253 -2.177 -3.657) 6.017 4.050 ( -0.815 2.157 -1.149) 2.576 4.078 ( -1.622 2.940 0.478) 3.392 4.236 ( 0.431 -3.188 -1.098) 3.399 4.350 ( -7.291 2.782 3.924) 8.735 4.523 ( -7.013 -2.743 4.670) 8.861 4.864 ( 6.115 1.033 0.614) 6.232 5.873 ( -1.097 0.104 -5.982) 6.083 6.059 ( 0.540 -1.096 -8.626) 8.712 6.134 ( -1.534 -0.488 -6.160) 6.367 6.229 ( -3.467 -0.394 -7.135) 7.943 6.296 ( -1.894 0.160 -5.967) 6.262 6.436 ( 0.228 1.276 -10.014) 10.097 6.585 ( -3.457 0.141 -1.584) 3.805 6.727 ( -2.390 -1.347 -2.082) 3.444 6.838 ( 0.094 -0.371 -1.225) 1.283 6.878 ( 2.499 0.963 -0.880) 2.819 7.049 ( 2.108 0.373 -6.274) 6.629 7.298 ( 10.540 1.242 -3.177) 11.078 7.942 ( -1.784 0.473 3.071) 3.583 8.140 ( -2.288 -0.348 3.390) 4.105 8.200 ( -2.439 1.860 2.168) 3.756 8.335 ( -2.076 0.170 2.463) 3.226 8.369 ( -2.358 -1.929 4.477) 5.415 8.534 ( -1.082 -1.911 -1.777) 2.825 8.667 ( 5.051 -3.477 0.625) 6.163 8.757 ( -2.059 -1.085 -1.319) 2.675 8.797 ( 3.737 1.010 -0.282) 3.882 8.919 ( -4.509 -1.502 -1.155) 4.891 9.040 ( 1.409 7.410 -0.300) 7.549 9.150 ( -0.153 -0.519 -1.933) 2.007 9.257 ( 2.482 2.498 -0.858) 3.624 9.347 ( -0.720 -3.972 0.402) 4.056 9.396 ( 1.317 -0.139 0.738) 1.516 9.554 ( 1.855 -3.041 0.822) 3.656 9.602 ( 0.784 2.359 -1.833) 3.089 9.828 ( -1.704 2.945 3.522) 4.897 9.916 ( 3.280 3.529 1.797) 5.142 10.059 ( 2.951 -1.793 -1.291) 3.686 10.131 ( 1.387 -2.579 -1.631) 3.352 10.634 ( -2.599 5.117 12.997) 14.208 10.820 ( -3.701 -7.027 8.623) 11.723 11.185 ( 2.093 1.712 5.916) 6.504 11.412 ( -3.148 0.485 -11.949) 12.366 11.669 ( -0.223 -2.178 2.511) 3.331 11.781 ( 2.809 -0.559 -2.806) 4.010 11.899 ( 1.601 0.484 2.672) 3.152 12.134 ( -2.275 3.208 -7.207) 8.210 12.420 ( 1.849 -2.271 -4.689) 5.529 12.581 ( -2.721 -0.385 -1.523) 3.142 12.651 ( -1.339 0.255 -2.273) 2.650 13.042 ( 0.605 0.768 -10.340) 10.386 14.275 ( -2.319 -2.600 -0.774) 3.569 14.404 ( -4.280 4.493 1.588) 6.405 14.748 ( 4.788 -4.970 6.382) 9.400 14.952 ( -4.672 1.063 6.239) 7.866 15.001 ( -3.535 2.264 6.695) 7.902 15.178 ( -3.242 -2.598 2.114) 4.661 17.137 ( -3.386 0.012 -0.364) 3.405 17.264 ( -4.017 0.864 4.626) 6.188 17.330 ( -2.684 1.259 2.573) 3.926 17.466 ( 5.192 1.025 -1.374) 5.468 17.561 ( 4.900 -0.601 -0.731) 4.991 17.662 ( 4.078 -1.954 -2.375) 5.108 17.819 ( -0.359 -0.489 0.079) 0.611 17.894 ( 4.366 -1.787 0.215) 4.722 18.222 ( -4.542 3.391 -10.261) 11.722 18.249 ( -1.194 1.839 -4.124) 4.671 18.371 ( -5.710 -3.259 -5.192) 8.377 18.824 ( 12.329 1.270 -8.652) 15.115 ======================= Grid point 237 (56/68) ======================= q-point: ( 0.29 0.29 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 4.538 7.112 9.527) 12.726 2.357 ( 1.969 2.586 8.800) 9.381 2.400 ( 0.227 0.780 6.111) 6.165 2.602 ( 2.118 -4.202 6.588) 8.096 2.737 ( -8.958 -2.757 7.079) 11.746 2.874 ( -2.646 -8.273 8.455) 12.121 3.279 ( 0.717 2.395 2.557) 3.576 3.342 ( -0.939 -1.894 -1.176) 2.419 3.456 ( 1.285 2.025 1.470) 2.813 3.538 ( 0.642 1.397 0.470) 1.608 3.599 ( -0.633 -2.335 2.105) 3.207 3.833 ( -2.491 -3.952 -2.517) 5.306 4.082 ( 0.530 1.280 -1.962) 2.402 4.144 ( 2.325 1.054 0.843) 2.689 4.190 ( -1.892 -0.452 -1.878) 2.704 4.527 ( 5.528 6.550 3.786) 9.370 4.596 ( 0.933 4.955 5.694) 7.605 4.741 ( -4.156 -7.792 2.595) 9.204 5.887 ( 0.233 0.197 -6.198) 6.205 6.047 ( -0.203 -0.193 -8.311) 8.316 6.139 ( -0.062 -0.161 -6.789) 6.791 6.283 ( 1.132 2.043 -7.962) 8.297 6.324 ( 0.504 1.267 -5.338) 5.509 6.435 ( -0.224 -0.939 -10.339) 10.384 6.654 ( 2.451 2.498 -0.839) 3.598 6.718 ( -1.785 -1.014 -2.650) 3.352 6.837 ( 0.197 1.385 -2.106) 2.528 6.872 ( 0.408 -1.005 -2.590) 2.808 7.041 ( 0.954 1.272 -4.333) 4.616 7.141 ( -3.978 -6.229 -2.507) 7.804 7.986 ( 0.830 2.220 6.312) 6.742 8.176 ( 1.131 1.319 5.403) 5.676 8.238 ( 0.941 0.349 1.105) 1.492 8.345 ( -0.290 -2.379 1.434) 2.793 8.398 ( 0.772 1.338 1.852) 2.412 8.494 ( -2.338 -2.875 0.061) 3.706 8.586 ( -0.672 0.796 0.404) 1.118 8.753 ( -0.680 -0.546 -1.225) 1.504 8.802 ( 0.731 5.486 -1.418) 5.713 8.946 ( -0.068 -4.271 -2.750) 5.081 9.097 ( 1.224 2.264 -1.121) 2.807 9.170 ( 0.556 2.790 -3.053) 4.173 9.239 ( 3.689 -2.675 1.675) 4.855 9.299 ( -4.922 -2.123 4.195) 6.806 9.365 ( -0.483 -1.908 0.513) 2.034 9.509 ( -0.849 0.565 1.460) 1.781 9.615 ( 0.745 -0.535 -2.476) 2.640 9.842 ( -0.183 -1.078 2.435) 2.670 9.928 ( 0.359 -0.461 0.436) 0.729 10.009 ( -0.125 -0.010 -1.143) 1.149 10.096 ( -1.116 -0.007 -2.240) 2.502 10.782 ( 6.590 5.866 11.185) 14.246 10.816 ( -2.614 5.795 11.572) 13.204 11.077 ( -3.760 -11.668 9.749) 15.663 11.465 ( 1.078 4.676 -13.020) 13.877 11.669 ( -1.021 -4.702 -5.227) 7.104 11.761 ( 1.924 4.827 2.842) 5.922 11.866 ( -1.485 -3.812 3.062) 5.110 12.169 ( 0.154 0.651 -15.793) 15.807 12.392 ( -0.289 0.156 3.262) 3.279 12.624 ( 1.028 2.105 -2.556) 3.468 12.660 ( -0.107 -0.675 -1.286) 1.457 13.038 ( -0.041 -0.432 -12.010) 12.017 14.300 ( 0.390 1.945 -3.337) 3.882 14.510 ( 3.888 1.768 3.260) 5.373 14.620 ( -4.194 -3.537 5.993) 8.125 15.036 ( 1.314 4.418 7.998) 9.231 15.064 ( 1.586 0.539 6.734) 6.939 15.185 ( -0.373 -0.172 1.925) 1.968 17.208 ( 1.913 3.936 -0.828) 4.454 17.315 ( 0.258 -1.000 0.991) 1.432 17.370 ( 0.667 1.335 0.025) 1.492 17.442 ( 3.494 -1.563 2.058) 4.346 17.487 ( -2.484 -1.794 -0.534) 3.110 17.530 ( -5.221 -3.642 -0.248) 6.370 17.804 ( -0.434 -0.083 1.279) 1.354 17.867 ( 0.085 0.001 0.681) 0.686 18.241 ( -0.042 -0.132 1.049) 1.058 18.366 ( 1.719 7.704 -13.542) 15.674 18.450 ( 5.525 1.530 -7.389) 9.352 18.610 ( -7.257 -9.627 -9.414) 15.296 ======================= Grid point 275 (57/68) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 0.000 0.000 11.034) 11.034 2.215 ( 0.000 0.000 10.236) 10.236 2.910 ( 0.000 0.000 -5.773) 5.773 2.936 ( 0.000 0.000 -8.126) 8.126 3.106 ( 0.000 -0.000 1.407) 1.407 3.240 ( 0.000 0.000 7.718) 7.718 3.318 ( 0.000 0.000 2.390) 2.390 3.400 ( 0.000 0.000 0.893) 0.893 3.404 ( 0.000 -0.000 0.312) 0.312 3.687 ( 0.000 -0.000 2.796) 2.796 3.692 ( 0.000 0.000 3.133) 3.133 3.991 ( 0.000 -0.000 1.260) 1.260 4.029 ( 0.000 0.000 1.415) 1.415 4.033 ( 0.000 -0.000 -1.963) 1.963 4.249 ( 0.000 -0.000 2.081) 2.081 4.290 ( 0.000 -0.000 4.576) 4.576 4.317 ( 0.000 0.000 -4.545) 4.545 4.936 ( 0.000 0.000 -2.365) 2.365 5.795 ( 0.000 -0.000 3.602) 3.602 5.909 ( 0.000 -0.000 -6.818) 6.818 5.996 ( 0.000 0.000 0.055) 0.055 6.032 ( 0.000 -0.000 -4.558) 4.558 6.066 ( 0.000 0.000 -2.367) 2.367 6.124 ( 0.000 -0.000 -7.685) 7.685 6.540 ( 0.000 -0.000 2.448) 2.448 6.710 ( 0.000 0.000 2.305) 2.305 6.772 ( 0.000 -0.000 -3.953) 3.953 7.034 ( 0.000 0.000 -2.930) 2.930 7.113 ( 0.000 -0.000 1.238) 1.238 7.656 ( 0.000 0.000 -1.928) 1.928 7.883 ( 0.000 0.000 -0.805) 0.805 8.073 ( 0.000 0.000 3.589) 3.589 8.139 ( 0.000 -0.000 -3.107) 3.107 8.264 ( 0.000 -0.000 2.338) 2.338 8.310 ( 0.000 0.000 -0.905) 0.905 8.494 ( 0.000 -0.000 8.936) 8.936 8.536 ( 0.000 -0.000 4.376) 4.376 8.650 ( 0.000 0.000 -6.094) 6.094 8.781 ( 0.000 0.000 -12.353) 12.353 9.067 ( 0.000 0.000 3.017) 3.017 9.168 ( 0.000 0.000 9.617) 9.617 9.228 ( 0.000 -0.000 2.433) 2.433 9.267 ( 0.000 0.000 -1.383) 1.383 9.329 ( 0.000 0.000 -6.262) 6.262 9.339 ( 0.000 -0.000 -7.259) 7.259 9.553 ( 0.000 0.000 2.510) 2.510 9.597 ( 0.000 -0.000 -1.955) 1.955 9.904 ( 0.000 -0.000 3.014) 3.014 9.951 ( 0.000 0.000 -1.740) 1.740 10.386 ( 0.000 0.000 1.836) 1.836 10.415 ( 0.000 -0.000 -0.820) 0.820 10.552 ( 0.000 0.000 5.224) 5.224 10.864 ( 0.000 0.000 12.637) 12.637 11.153 ( 0.000 -0.000 -16.023) 16.023 11.196 ( 0.000 -0.000 7.841) 7.841 11.622 ( 0.000 0.000 0.963) 0.963 11.692 ( 0.000 -0.000 -3.385) 3.385 11.877 ( 0.000 -0.000 -4.955) 4.955 12.242 ( 0.000 0.000 -5.377) 5.377 12.339 ( 0.000 -0.000 6.208) 6.208 12.417 ( -0.000 0.000 -2.342) 2.342 12.703 ( 0.000 -0.000 8.574) 8.574 12.896 ( 0.000 0.000 -10.050) 10.050 14.207 ( 0.000 -0.000 3.920) 3.920 14.262 ( 0.000 0.000 -1.235) 1.235 14.860 ( 0.000 0.000 2.313) 2.313 14.861 ( 0.000 0.000 2.359) 2.359 15.017 ( 0.000 -0.000 2.157) 2.157 15.030 ( 0.000 -0.000 0.659) 0.659 17.040 ( 0.000 -0.000 1.618) 1.618 17.261 ( 0.000 0.000 4.439) 4.439 17.313 ( 0.000 -0.000 0.825) 0.825 17.649 ( 0.000 0.000 -1.931) 1.931 17.714 ( 0.000 0.000 0.086) 0.086 17.736 ( 0.000 -0.000 -8.828) 8.828 17.746 ( 0.000 0.000 -0.536) 0.536 17.849 ( 0.000 0.000 -2.699) 2.699 17.867 ( 0.000 0.000 -4.261) 4.261 18.129 ( 0.000 0.000 0.550) 0.550 18.453 ( 0.000 0.000 5.561) 5.561 19.110 ( 0.000 -0.000 -5.258) 5.258 ======================= Grid point 276 (58/68) ======================= q-point: ( 0.14 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 1.195 0.690 10.394) 10.485 2.233 ( 1.623 0.937 9.115) 9.306 2.815 ( -7.445 -4.298 -5.464) 10.186 2.902 ( -2.648 -1.529 -4.728) 5.631 3.090 ( -0.841 -0.486 0.515) 1.099 3.220 ( -3.193 -1.843 3.525) 5.101 3.275 ( -0.903 -0.521 4.732) 4.845 3.391 ( -2.085 -1.204 1.839) 3.029 3.471 ( 3.930 2.269 -0.675) 4.588 3.668 ( -1.073 -0.619 4.503) 4.670 3.696 ( -0.379 -0.219 2.758) 2.792 3.967 ( -0.592 -0.342 0.395) 0.790 4.020 ( -0.978 -0.564 -3.614) 3.786 4.075 ( 2.126 1.228 1.628) 2.946 4.234 ( -1.163 -0.672 1.845) 2.282 4.267 ( -0.520 -0.300 -1.104) 1.256 4.379 ( 4.654 2.687 2.093) 5.767 4.924 ( -0.940 -0.542 -2.212) 2.464 5.804 ( 0.773 0.446 2.400) 2.561 5.901 ( -0.587 -0.339 -7.280) 7.311 6.005 ( 0.740 0.427 -0.114) 0.862 6.041 ( 1.368 0.790 -3.551) 3.887 6.108 ( 2.908 1.679 -1.804) 3.812 6.173 ( 3.624 2.092 -7.452) 8.546 6.551 ( 1.008 0.582 1.503) 1.902 6.712 ( 0.035 0.020 2.364) 2.364 6.774 ( 0.351 0.203 -3.025) 3.053 7.016 ( -1.822 -1.052 -2.415) 3.203 7.054 ( -4.294 -2.479 0.249) 4.964 7.573 ( -6.921 -3.996 -1.816) 8.195 7.873 ( -0.296 -0.171 -0.218) 0.406 8.137 ( 4.329 2.499 1.093) 5.117 8.181 ( 4.032 2.328 -0.695) 4.708 8.285 ( 1.839 1.062 3.054) 3.720 8.325 ( 0.582 0.336 -1.633) 1.766 8.485 ( 0.206 0.119 6.752) 6.757 8.558 ( 1.353 0.781 4.011) 4.305 8.682 ( 2.785 1.608 -4.092) 5.204 8.783 ( 0.539 0.311 -11.448) 11.464 8.984 ( -6.686 -3.860 4.154) 8.767 9.180 ( -4.271 -2.466 2.743) 5.643 9.197 ( 2.057 1.188 6.758) 7.164 9.269 ( 0.072 0.041 -3.749) 3.750 9.327 ( 0.246 0.142 -5.129) 5.137 9.341 ( 0.480 0.277 -4.389) 4.424 9.575 ( 0.993 0.573 1.458) 1.855 9.609 ( 1.055 0.609 -0.789) 1.452 9.919 ( 2.027 1.170 3.451) 4.170 9.953 ( -0.476 -0.275 -2.456) 2.517 10.261 ( -8.614 -4.973 1.237) 10.023 10.298 ( -7.912 -4.568 0.230) 9.139 10.639 ( 4.185 2.416 7.011) 8.515 10.890 ( 1.172 0.677 9.172) 9.271 11.151 ( 2.239 1.293 -8.801) 9.172 11.266 ( 4.174 2.410 2.523) 5.440 11.659 ( -1.332 -0.769 -3.326) 3.664 11.692 ( 3.742 2.161 0.158) 4.324 11.864 ( -1.102 -0.636 -4.554) 4.728 12.225 ( -1.402 -0.810 -5.364) 5.603 12.328 ( -0.864 -0.499 7.443) 7.510 12.437 ( 1.542 0.890 -3.594) 4.011 12.707 ( 0.534 0.308 8.011) 8.034 12.890 ( -0.668 -0.386 -10.134) 10.163 14.207 ( -0.086 -0.049 3.803) 3.804 14.310 ( 4.144 2.393 -2.334) 5.324 14.877 ( 0.676 0.390 2.031) 2.175 14.891 ( 2.026 1.170 3.052) 3.846 15.002 ( 0.877 0.506 3.965) 4.092 15.074 ( 2.714 1.567 -0.731) 3.218 17.089 ( 3.265 1.885 1.538) 4.071 17.269 ( 1.322 0.763 4.277) 4.541 17.315 ( 0.729 0.421 0.480) 0.969 17.619 ( -2.502 -1.444 -0.504) 2.933 17.664 ( -3.900 -2.251 -3.822) 5.906 17.697 ( -3.191 -1.842 -0.651) 3.742 17.755 ( 0.617 0.356 -4.920) 4.971 17.857 ( 0.690 0.398 -0.713) 1.069 17.889 ( 1.234 0.713 -5.765) 5.938 18.153 ( 2.022 1.168 -0.465) 2.381 18.443 ( -0.744 -0.429 5.362) 5.431 19.032 ( -6.697 -3.867 -5.128) 9.279 ======================= Grid point 277 (59/68) ======================= q-point: ( 0.29 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( 1.938 1.119 6.746) 7.107 2.289 ( 4.636 2.676 7.205) 8.975 2.638 ( -6.948 -4.012 -6.346) 10.229 2.820 ( -3.563 -2.057 4.436) 6.050 3.052 ( -7.290 -4.209 5.931) 10.298 3.120 ( -0.745 -0.430 -3.445) 3.551 3.269 ( -1.958 -1.131 1.436) 2.679 3.333 ( -0.169 -0.098 3.097) 3.103 3.536 ( 1.542 0.890 -2.369) 2.964 3.635 ( -2.586 -1.493 4.608) 5.491 3.678 ( -0.459 -0.265 4.405) 4.437 3.956 ( -1.332 -0.769 -2.971) 3.346 3.988 ( -1.212 -0.700 -2.696) 3.037 4.086 ( -1.135 -0.656 0.856) 1.566 4.211 ( 0.234 0.135 0.947) 0.985 4.327 ( 4.698 2.712 -0.730) 5.473 4.500 ( 5.599 3.233 3.829) 7.514 4.895 ( -1.615 -0.932 -1.399) 2.331 5.821 ( 0.459 0.265 0.607) 0.806 5.893 ( 0.002 0.001 -7.099) 7.099 6.035 ( 2.032 1.173 -0.360) 2.374 6.088 ( 2.433 1.405 -3.467) 4.463 6.171 ( 2.025 1.169 -0.940) 2.521 6.250 ( 2.546 1.470 -6.672) 7.291 6.590 ( 2.638 1.523 -0.470) 3.083 6.698 ( -1.257 -0.725 0.802) 1.658 6.805 ( 2.199 1.270 0.781) 2.657 6.930 ( -4.536 -2.619 0.327) 5.248 6.978 ( -2.635 -1.521 -4.058) 5.072 7.379 ( -9.233 -5.330 -1.285) 10.738 7.888 ( 1.685 0.973 0.980) 2.179 8.218 ( 2.935 1.695 -2.263) 4.075 8.284 ( 0.894 0.516 1.099) 1.508 8.338 ( 3.268 1.887 -0.558) 3.815 8.361 ( 5.755 3.323 2.600) 7.135 8.512 ( 0.372 0.215 4.270) 4.292 8.591 ( 1.886 1.089 3.503) 4.125 8.725 ( -2.056 -1.187 -1.961) 3.079 8.810 ( -2.379 -1.374 -0.576) 2.807 8.841 ( 1.913 1.105 -4.487) 5.002 9.056 ( -5.768 -3.330 3.557) 7.550 9.240 ( -0.462 -0.267 -3.768) 3.805 9.267 ( 1.196 0.691 1.455) 2.006 9.338 ( 0.922 0.532 -3.533) 3.690 9.373 ( 2.062 1.191 -0.742) 2.494 9.562 ( -2.323 -1.341 0.349) 2.705 9.634 ( 0.959 0.553 0.054) 1.108 9.910 ( -3.032 -1.750 -1.497) 3.807 10.000 ( 3.962 2.288 1.836) 4.930 10.065 ( -7.153 -4.130 -0.010) 8.259 10.122 ( -6.671 -3.851 1.607) 7.868 10.691 ( 0.811 0.468 9.928) 9.972 10.937 ( 3.435 1.983 4.860) 6.272 11.199 ( -0.693 -0.400 -1.354) 1.573 11.387 ( 7.852 4.533 -4.430) 10.090 11.641 ( -0.990 -0.572 -3.469) 3.653 11.739 ( 0.147 0.085 1.933) 1.941 11.835 ( -1.145 -0.661 -4.323) 4.521 12.181 ( -3.053 -1.763 -2.533) 4.341 12.312 ( 0.385 0.222 4.063) 4.088 12.487 ( 2.649 1.529 -2.592) 4.010 12.723 ( 0.506 0.292 6.049) 6.078 12.866 ( -1.301 -0.751 -10.065) 10.176 14.213 ( 0.625 0.361 2.718) 2.812 14.418 ( 4.477 2.585 -3.867) 6.456 14.860 ( -1.096 -0.633 4.104) 4.295 14.943 ( 2.293 1.324 4.660) 5.360 15.076 ( 3.771 2.177 1.970) 4.779 15.146 ( 3.969 2.292 -0.105) 4.585 17.128 ( 0.305 0.176 0.082) 0.362 17.302 ( 0.887 0.512 1.984) 2.233 17.410 ( 6.931 4.001 1.071) 8.074 17.526 ( -5.626 -3.248 0.136) 6.498 17.570 ( -3.546 -2.047 -2.606) 4.853 17.630 ( -1.712 -0.989 0.962) 2.199 17.763 ( 0.152 0.088 -2.694) 2.699 17.871 ( 0.323 0.186 0.855) 0.933 17.911 ( 0.605 0.349 -6.993) 7.028 18.211 ( 2.854 1.648 -2.154) 3.937 18.431 ( -0.021 -0.012 3.769) 3.769 18.825 ( -10.917 -6.303 -4.797) 13.488 ======================= Grid point 278 (60/68) ======================= q-point: ( 0.43 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.288 ( -0.525 -0.303 1.895) 1.989 2.391 ( 1.894 1.093 5.235) 5.673 2.573 ( 2.145 1.239 -3.702) 4.454 2.760 ( -3.417 -1.973 7.942) 8.869 2.850 ( -4.932 -2.847 7.725) 9.597 3.116 ( -0.953 -0.550 1.641) 1.976 3.230 ( -0.563 -0.325 -6.095) 6.129 3.387 ( 3.887 2.244 2.836) 5.310 3.521 ( -3.633 -2.098 -0.666) 4.248 3.576 ( -1.058 -0.611 0.396) 1.284 3.681 ( 0.575 0.332 6.603) 6.636 3.910 ( -1.960 -1.131 -6.299) 6.693 3.971 ( -0.302 -0.174 0.367) 0.506 4.066 ( -0.494 -0.285 0.586) 0.818 4.227 ( 0.852 0.492 0.213) 1.006 4.419 ( 2.330 1.345 1.280) 2.980 4.610 ( 3.305 1.908 1.158) 3.988 4.857 ( -1.326 -0.766 0.850) 1.751 5.822 ( -0.240 -0.139 -0.272) 0.388 5.898 ( 0.233 0.135 -6.495) 6.500 6.090 ( 2.145 1.238 -0.833) 2.613 6.138 ( 1.903 1.099 -3.126) 3.822 6.185 ( -0.691 -0.399 -1.801) 1.969 6.277 ( 0.015 0.008 -5.646) 5.646 6.649 ( 0.021 0.012 -0.781) 0.782 6.690 ( 2.809 1.622 0.849) 3.352 6.809 ( -2.813 -1.624 -0.932) 3.379 6.865 ( -0.786 -0.454 2.213) 2.392 6.954 ( 1.037 0.599 -4.781) 4.929 7.198 ( -5.443 -3.143 -0.693) 6.323 7.937 ( 2.050 1.184 1.708) 2.919 8.238 ( -0.867 -0.501 -0.245) 1.031 8.316 ( 3.114 1.798 -0.485) 3.628 8.410 ( -2.274 -1.313 -1.576) 3.063 8.446 ( -0.225 -0.130 3.536) 3.545 8.530 ( 6.914 3.992 1.486) 8.121 8.601 ( -3.915 -2.260 3.809) 5.911 8.650 ( 1.330 0.768 0.661) 1.672 8.778 ( -1.491 -0.861 -2.691) 3.195 8.942 ( 1.423 0.822 -1.220) 2.046 8.991 ( 3.520 2.032 1.195) 4.236 9.157 ( -5.619 -3.244 -2.800) 7.067 9.309 ( 0.331 0.191 2.433) 2.463 9.362 ( 0.984 0.568 -3.154) 3.353 9.412 ( 0.935 0.540 0.561) 1.217 9.491 ( -2.465 -1.423 -1.322) 3.138 9.650 ( 0.382 0.221 0.202) 0.485 9.843 ( -2.104 -1.215 0.698) 2.528 9.933 ( -3.302 -1.907 -0.527) 3.849 10.020 ( -1.945 -1.123 0.365) 2.275 10.099 ( 2.941 1.698 0.689) 3.465 10.716 ( 1.862 1.075 9.669) 9.905 11.022 ( 3.393 1.959 5.834) 7.028 11.141 ( -3.118 -1.800 -4.553) 5.805 11.560 ( -5.408 -3.122 7.149) 9.492 11.588 ( 8.152 4.707 -8.372) 12.598 11.725 ( -1.213 -0.700 -3.054) 3.360 11.826 ( 0.101 0.058 -4.912) 4.913 12.104 ( -2.492 -1.439 2.240) 3.646 12.338 ( 0.999 0.577 0.282) 1.188 12.548 ( 2.596 1.499 -1.217) 3.235 12.707 ( -2.121 -1.225 2.111) 3.234 12.847 ( -0.065 -0.037 -7.565) 7.566 14.233 ( 1.048 0.605 0.567) 1.337 14.475 ( 0.181 0.105 -1.803) 1.816 14.863 ( 1.329 0.767 3.548) 3.866 14.983 ( 1.113 0.643 3.918) 4.123 15.122 ( 0.431 0.249 2.182) 2.239 15.240 ( 2.979 1.720 0.693) 3.509 17.131 ( -0.003 -0.002 -1.159) 1.159 17.318 ( 0.381 0.220 0.199) 0.483 17.404 ( -4.014 -2.317 0.001) 4.634 17.457 ( -1.603 -0.925 -0.711) 1.983 17.550 ( 0.191 0.110 1.599) 1.614 17.669 ( 3.188 1.841 1.832) 4.112 17.786 ( 3.126 1.805 -0.777) 3.693 17.868 ( -0.564 -0.325 1.518) 1.652 17.914 ( -0.293 -0.169 -7.333) 7.341 18.272 ( 2.154 1.244 0.240) 2.499 18.451 ( 1.337 0.772 -2.550) 2.981 18.579 ( -8.830 -5.098 -3.279) 10.711 ======================= Grid point 279 (61/68) ======================= q-point: (-0.43 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( -1.176 -0.679 3.818) 4.052 2.423 ( 0.675 0.390 5.184) 5.242 2.473 ( -6.237 -3.601 3.145) 7.858 2.839 ( 5.509 3.181 2.804) 6.952 2.886 ( 7.491 4.325 3.371) 9.283 3.093 ( -0.466 -0.269 1.709) 1.792 3.238 ( 1.401 0.809 -5.823) 6.043 3.415 ( -3.972 -2.293 -0.317) 4.597 3.473 ( 1.439 0.831 2.762) 3.223 3.583 ( 2.150 1.241 0.952) 2.659 3.703 ( 1.227 0.708 6.372) 6.528 3.882 ( -0.424 -0.245 -5.404) 5.426 3.983 ( 1.308 0.755 -0.751) 1.686 4.057 ( -0.176 -0.102 1.351) 1.366 4.242 ( 0.302 0.174 -1.169) 1.220 4.407 ( -3.343 -1.930 2.538) 4.620 4.614 ( -2.877 -1.661 0.607) 3.378 4.860 ( 1.494 0.862 0.663) 1.848 5.815 ( -0.385 -0.222 0.052) 0.448 5.900 ( -0.000 -0.000 -6.391) 6.391 6.097 ( -1.353 -0.781 -1.302) 2.034 6.132 ( -2.333 -1.347 -2.741) 3.843 6.201 ( 1.764 1.018 -2.686) 3.371 6.263 ( -1.052 -0.607 -5.017) 5.162 6.613 ( -2.626 -1.516 2.180) 3.734 6.711 ( -1.446 -0.835 -1.153) 2.029 6.818 ( 4.135 2.387 -1.550) 5.020 6.870 ( 0.487 0.281 2.685) 2.743 6.945 ( -1.584 -0.914 -4.587) 4.938 7.203 ( 5.715 3.300 -1.190) 6.706 7.956 ( -0.644 -0.372 0.164) 0.761 8.221 ( -0.796 -0.460 1.173) 1.490 8.263 ( -5.611 -3.239 3.885) 7.554 8.377 ( 0.650 0.375 1.844) 1.991 8.492 ( 0.644 0.372 1.362) 1.551 8.523 ( -2.528 -1.459 -0.334) 2.938 8.666 ( 1.124 0.649 -1.580) 2.045 8.698 ( 6.609 3.816 -3.262) 8.300 8.741 ( -0.873 -0.504 -0.222) 1.032 8.927 ( -5.258 -3.036 -0.240) 6.076 9.050 ( 0.753 0.435 -3.914) 4.009 9.085 ( 1.218 0.703 4.341) 4.563 9.277 ( -0.678 -0.391 3.249) 3.342 9.378 ( -0.838 -0.484 -3.057) 3.207 9.402 ( -0.858 -0.495 1.408) 1.722 9.507 ( 2.746 1.585 -2.399) 3.976 9.640 ( -0.892 -0.515 1.457) 1.784 9.837 ( 0.643 0.371 1.316) 1.510 9.906 ( 1.897 1.095 1.853) 2.869 10.037 ( 2.899 1.674 -1.178) 3.549 10.127 ( -0.422 -0.244 -1.864) 1.926 10.767 ( 1.961 1.132 6.565) 6.945 11.031 ( -3.160 -1.824 3.230) 4.873 11.133 ( 3.358 1.938 -2.586) 4.660 11.404 ( -7.588 -4.381 5.909) 10.568 11.679 ( -2.171 -1.253 -4.626) 5.261 11.747 ( 3.803 2.195 -2.123) 4.877 11.834 ( 1.466 0.847 -5.392) 5.652 12.096 ( 1.411 0.815 2.593) 3.062 12.340 ( -0.582 -0.336 -0.493) 0.834 12.574 ( -1.605 -0.927 -3.506) 3.966 12.663 ( -0.161 -0.093 4.359) 4.363 12.858 ( 0.797 0.460 -6.640) 6.703 14.255 ( 0.856 0.494 -1.602) 1.883 14.434 ( -3.371 -1.946 2.234) 4.487 14.894 ( 0.813 0.469 0.570) 1.098 14.996 ( 0.190 0.110 2.780) 2.789 15.102 ( -2.110 -1.218 3.900) 4.599 15.244 ( -2.701 -1.559 0.251) 3.129 17.120 ( -0.657 -0.379 -0.399) 0.857 17.314 ( -0.658 -0.380 0.436) 0.876 17.378 ( 1.268 0.732 2.428) 2.835 17.444 ( 0.553 0.319 0.713) 0.957 17.568 ( 1.704 0.984 0.951) 2.185 17.670 ( -1.773 -1.024 0.017) 2.047 17.842 ( -1.795 -1.037 -0.853) 2.242 17.854 ( 0.494 0.285 -5.669) 5.698 17.926 ( 1.771 1.023 -4.074) 4.558 18.265 ( -3.513 -2.028 0.667) 4.111 18.397 ( -1.147 -0.662 1.445) 1.960 18.614 ( 8.265 4.772 -5.534) 11.032 ======================= Grid point 280 (62/68) ======================= q-point: (-0.29 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -1.207 -0.697 8.190) 8.308 2.292 ( -4.750 -2.743 8.833) 10.398 2.585 ( 8.851 5.110 -1.625) 10.349 2.893 ( 1.107 0.639 -1.305) 1.826 3.042 ( 2.511 1.450 3.674) 4.680 3.147 ( 5.634 3.253 -3.272) 7.283 3.308 ( 4.512 2.605 -2.210) 5.660 3.340 ( -2.129 -1.229 1.785) 3.038 3.462 ( -1.772 -1.023 4.426) 4.876 3.653 ( 2.664 1.538 3.081) 4.353 3.721 ( -0.043 -0.025 3.061) 3.062 3.897 ( 1.843 1.064 -1.518) 2.614 4.005 ( 0.270 0.156 -2.436) 2.456 4.084 ( 2.603 1.503 0.871) 3.129 4.228 ( -2.242 -1.295 -0.197) 2.597 4.310 ( -3.220 -1.859 0.737) 3.790 4.509 ( -5.797 -3.347 2.728) 7.228 4.898 ( 1.474 0.851 -1.509) 2.275 5.806 ( -0.349 -0.201 0.921) 1.005 5.900 ( 0.059 0.034 -6.816) 6.817 6.051 ( -2.199 -1.270 -1.017) 2.735 6.078 ( -2.234 -1.290 -3.219) 4.125 6.190 ( -2.789 -1.610 -0.838) 3.327 6.233 ( -1.993 -1.151 -7.056) 7.422 6.561 ( -1.289 -0.744 1.967) 2.467 6.701 ( 0.326 0.188 0.303) 0.483 6.824 ( -2.948 -1.702 0.004) 3.404 6.927 ( 5.265 3.040 -0.307) 6.087 6.971 ( 2.573 1.485 -3.087) 4.284 7.385 ( 9.143 5.279 -1.870) 10.721 7.918 ( -2.106 -1.216 -1.633) 2.930 8.152 ( -3.051 -1.761 3.442) 4.925 8.238 ( 0.960 0.554 4.366) 4.504 8.329 ( -4.131 -2.385 0.516) 4.798 8.413 ( -4.896 -2.827 -0.590) 5.684 8.525 ( -0.217 -0.126 3.180) 3.190 8.668 ( -0.398 -0.230 -4.320) 4.345 8.716 ( -3.803 -2.196 -0.141) 4.394 8.768 ( -3.388 -1.956 -2.905) 4.873 8.879 ( 7.210 4.162 -2.445) 8.677 9.095 ( 3.009 1.737 3.181) 4.711 9.143 ( 3.689 2.130 -0.295) 4.270 9.264 ( -1.223 -0.706 3.120) 3.424 9.334 ( -1.841 -1.063 -2.776) 3.497 9.386 ( -1.377 -0.795 -1.714) 2.338 9.562 ( 2.043 1.179 0.087) 2.360 9.631 ( -0.767 -0.443 0.721) 1.142 9.849 ( 1.369 0.790 3.764) 4.082 10.028 ( 5.068 2.926 0.442) 5.868 10.069 ( 0.807 0.466 -0.821) 1.242 10.157 ( 5.079 2.932 -1.832) 6.144 10.763 ( -3.025 -1.746 5.450) 6.473 10.964 ( -1.893 -1.093 -0.273) 2.203 11.198 ( -1.771 -1.022 5.645) 6.004 11.260 ( -1.596 -0.922 -0.799) 2.009 11.624 ( -1.421 -0.820 -3.730) 4.075 11.789 ( -0.100 -0.058 -0.557) 0.568 11.862 ( -0.197 -0.113 -4.993) 4.998 12.146 ( 2.993 1.728 1.284) 3.687 12.331 ( -0.031 -0.018 0.316) 0.318 12.505 ( -3.291 -1.900 -3.789) 5.366 12.684 ( 1.031 0.595 6.980) 7.081 12.876 ( 0.787 0.454 -8.298) 8.347 14.268 ( 0.047 0.027 -2.440) 2.441 14.341 ( -4.383 -2.531 3.612) 6.218 14.897 ( -0.347 -0.201 0.377) 0.551 14.979 ( -2.515 -1.452 1.274) 3.171 15.043 ( -2.187 -1.263 5.629) 6.170 15.144 ( -5.001 -2.887 -0.367) 5.786 17.117 ( 0.155 0.090 0.878) 0.896 17.290 ( -1.392 -0.804 2.701) 3.143 17.367 ( -3.305 -1.908 4.744) 6.089 17.499 ( 4.575 2.641 -0.573) 5.314 17.623 ( 2.887 1.667 -2.347) 4.077 17.654 ( 1.141 0.659 -1.383) 1.910 17.797 ( -1.904 -1.099 -4.139) 4.687 17.847 ( -0.438 -0.253 -3.826) 3.859 17.940 ( -0.747 -0.431 -5.804) 5.868 18.188 ( -2.464 -1.423 0.183) 2.851 18.411 ( 1.308 0.755 5.467) 5.672 18.836 ( 10.168 5.870 -5.571) 12.995 ======================= Grid point 281 (63/68) ======================= q-point: (-0.14 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( -0.588 -0.339 10.606) 10.628 2.231 ( -1.411 -0.815 9.457) 9.596 2.802 ( 8.998 5.195 -4.191) 11.203 2.912 ( 0.861 0.497 -5.552) 5.640 3.085 ( 1.785 1.031 1.237) 2.404 3.226 ( 1.080 0.624 3.122) 3.362 3.313 ( 0.062 0.036 0.340) 0.347 3.404 ( 0.943 0.544 2.901) 3.098 3.421 ( -0.440 -0.254 2.084) 2.145 3.682 ( 0.259 0.150 3.766) 3.778 3.703 ( -0.967 -0.558 2.093) 2.373 3.952 ( 2.515 1.452 0.981) 3.065 4.012 ( 0.520 0.300 -2.325) 2.401 4.091 ( -2.861 -1.652 -0.058) 3.304 4.208 ( 2.259 1.304 2.984) 3.963 4.291 ( 0.370 0.213 -2.186) 2.228 4.377 ( -5.143 -2.969 2.448) 6.423 4.925 ( 0.902 0.521 -2.226) 2.458 5.799 ( -0.259 -0.149 2.421) 2.439 5.904 ( 0.296 0.171 -7.191) 7.199 6.010 ( -1.278 -0.738 -0.191) 1.488 6.038 ( -1.096 -0.633 -3.564) 3.782 6.112 ( -3.318 -1.915 -1.762) 4.217 6.168 ( -3.173 -1.832 -7.515) 8.361 6.546 ( -0.422 -0.244 1.836) 1.900 6.709 ( 0.178 0.103 2.331) 2.340 6.779 ( -0.894 -0.516 -3.062) 3.231 7.018 ( 1.416 0.818 -3.129) 3.530 7.050 ( 4.904 2.831 1.070) 5.763 7.575 ( 6.713 3.876 -1.999) 8.005 7.883 ( -0.657 -0.380 -1.181) 1.404 8.102 ( -1.586 -0.915 2.954) 3.476 8.204 ( -5.353 -3.091 -1.262) 6.309 8.266 ( 0.457 0.264 3.282) 3.324 8.334 ( -2.084 -1.203 -0.892) 2.567 8.497 ( -1.168 -0.675 6.201) 6.346 8.586 ( -4.456 -2.573 4.130) 6.598 8.660 ( -0.464 -0.268 -5.394) 5.421 8.771 ( 0.853 0.492 -10.013) 10.062 9.009 ( 4.228 2.441 2.479) 5.475 9.181 ( 1.269 0.733 4.780) 5.000 9.201 ( 1.978 1.142 2.005) 3.039 9.247 ( 0.936 0.540 0.506) 1.193 9.318 ( 0.544 0.314 -5.928) 5.962 9.348 ( -1.441 -0.832 -4.124) 4.447 9.582 ( -1.484 -0.857 1.610) 2.351 9.600 ( -0.361 -0.208 -0.692) 0.808 9.891 ( 1.509 0.871 3.656) 4.050 9.979 ( -2.685 -1.550 -2.370) 3.902 10.270 ( 10.007 5.778 0.645) 11.574 10.291 ( 6.071 3.505 0.623) 7.038 10.652 ( -5.790 -3.343 5.996) 8.981 10.914 ( -3.266 -1.886 8.394) 9.202 11.135 ( -0.285 -0.165 -9.714) 9.720 11.245 ( -2.349 -1.356 4.956) 5.650 11.648 ( 2.796 1.614 -3.491) 4.755 11.707 ( -5.709 -3.296 -0.090) 6.593 11.867 ( 0.711 0.411 -4.596) 4.669 12.219 ( 2.548 1.471 -3.749) 4.766 12.330 ( 0.062 0.036 5.475) 5.475 12.444 ( -2.025 -1.169 -3.559) 4.258 12.700 ( 0.365 0.211 8.191) 8.202 12.891 ( 0.462 0.267 -9.750) 9.764 14.235 ( -2.507 -1.447 3.405) 4.469 14.278 ( -1.036 -0.598 -1.533) 1.945 14.880 ( -1.134 -0.655 1.855) 2.271 14.898 ( -3.274 -1.890 2.083) 4.316 15.014 ( -0.662 -0.382 4.730) 4.791 15.060 ( -2.153 -1.243 -1.106) 2.721 17.087 ( -3.042 -1.756 1.719) 3.911 17.261 ( -0.403 -0.233 4.424) 4.449 17.315 ( -0.657 -0.380 0.961) 1.225 17.605 ( 3.881 2.241 -1.098) 4.614 17.683 ( 2.151 1.242 -2.765) 3.717 17.704 ( 2.656 1.534 -1.365) 3.357 17.758 ( -1.421 -0.820 -4.904) 5.172 17.843 ( 0.125 0.072 -2.537) 2.541 17.903 ( -2.161 -1.248 -5.236) 5.801 18.147 ( -1.363 -0.787 0.312) 1.604 18.440 ( 1.055 0.609 5.568) 5.700 19.033 ( 6.533 3.772 -5.230) 9.179 ======================= Grid point 283 (64/68) ======================= q-point: ( 0.14 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 2.435 2.270 9.135) 9.723 2.275 ( 2.048 3.266 7.652) 8.568 2.665 ( -3.008 -9.543 -2.018) 10.208 2.855 ( -4.798 -2.660 -3.292) 6.397 3.067 ( 0.459 -1.656 2.505) 3.038 3.212 ( -4.959 -1.093 2.207) 5.537 3.235 ( -1.060 -3.188 -1.595) 3.719 3.371 ( -2.215 -0.692 4.219) 4.815 3.469 ( 3.637 -1.491 -0.508) 3.963 3.644 ( -2.073 -1.561 4.381) 5.092 3.709 ( -1.364 0.234 2.863) 3.180 3.936 ( 0.671 -3.730 -1.063) 3.936 3.994 ( -0.780 0.388 -2.932) 3.059 4.122 ( 0.696 0.954 0.359) 1.235 4.200 ( -1.054 -0.999 0.978) 1.751 4.294 ( 2.607 3.758 -0.354) 4.588 4.479 ( 3.430 6.612 3.321) 8.155 4.903 ( -1.024 -1.646 -1.855) 2.683 5.811 ( 0.838 0.244 1.203) 1.486 5.896 ( -0.426 -0.119 -7.067) 7.080 6.030 ( 0.278 1.841 -0.655) 1.974 6.069 ( 1.651 2.078 -3.398) 4.312 6.165 ( 1.329 3.506 -0.966) 3.872 6.227 ( 2.274 2.786 -7.033) 7.899 6.565 ( 1.626 0.989 0.937) 2.121 6.706 ( -0.292 -0.645 1.077) 1.289 6.798 ( 0.626 2.456 -0.547) 2.593 6.964 ( -3.001 -4.861 1.022) 5.803 6.984 ( -1.255 -3.108 -4.145) 5.331 7.437 ( -5.507 -9.054 -1.705) 10.733 7.896 ( 0.191 2.686 -0.355) 2.716 8.163 ( 4.042 1.507 1.298) 4.505 8.267 ( 1.910 0.842 2.944) 3.609 8.300 ( 2.701 2.918 0.769) 4.050 8.360 ( -0.214 4.175 -1.153) 4.337 8.510 ( 0.187 1.492 5.057) 5.275 8.626 ( -2.077 4.989 1.747) 5.679 8.699 ( 3.120 0.270 -2.596) 4.068 8.767 ( 0.685 -1.452 -7.437) 7.609 8.922 ( -4.138 -2.321 1.932) 5.123 9.130 ( -4.712 -2.302 1.531) 5.463 9.177 ( 3.752 -5.107 2.008) 6.648 9.252 ( 0.629 -0.366 -3.146) 3.229 9.301 ( -0.820 0.859 -1.897) 2.238 9.386 ( 1.176 2.120 -1.301) 2.751 9.583 ( -0.404 -0.690 1.405) 1.617 9.616 ( 0.287 0.078 -0.462) 0.550 9.911 ( 3.697 -1.333 3.606) 5.334 9.997 ( -1.607 3.860 -2.484) 4.864 10.121 ( -4.122 -9.761 1.057) 10.648 10.152 ( -6.104 -6.651 -0.394) 9.036 10.742 ( 0.778 6.798 8.318) 10.771 10.924 ( 0.098 2.728 3.487) 4.428 11.195 ( 1.811 1.637 -1.864) 3.072 11.294 ( 4.957 1.099 0.423) 5.095 11.611 ( -0.535 -2.709 -5.343) 6.014 11.779 ( 0.272 3.760 2.629) 4.596 11.856 ( -0.631 0.934 -4.854) 4.983 12.141 ( -2.527 -6.783 -2.644) 7.706 12.363 ( 1.060 2.837 4.586) 5.496 12.465 ( 0.512 2.196 -4.335) 4.886 12.706 ( 1.205 -0.484 7.002) 7.121 12.877 ( -0.900 -0.878 -9.566) 9.649 14.231 ( -1.441 1.819 1.866) 2.977 14.362 ( 5.173 3.106 -1.393) 6.193 14.875 ( -2.493 -1.431 2.861) 4.056 14.938 ( 1.474 4.004 1.987) 4.706 15.056 ( 2.835 4.225 4.555) 6.829 15.117 ( 2.439 3.190 -0.902) 4.116 17.121 ( 0.668 0.499 0.822) 1.171 17.291 ( 1.459 1.190 3.265) 3.769 17.356 ( 3.575 4.194 2.220) 5.941 17.545 ( -1.299 -5.367 0.299) 5.530 17.612 ( -4.353 -3.014 -3.358) 6.269 17.644 ( -2.914 -3.118 -1.721) 4.601 17.778 ( -0.012 1.647 -3.454) 3.826 17.856 ( 1.146 0.388 -0.188) 1.225 17.931 ( 0.287 2.792 -7.030) 7.570 18.182 ( 1.985 1.690 -0.879) 2.751 18.425 ( -0.085 -1.245 5.148) 5.297 18.892 ( -6.043 -9.874 -5.190) 12.687 ======================= Grid point 284 (65/68) ======================= q-point: ( 0.29 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.326 ( 0.067 4.869 4.545) 6.661 2.362 ( 4.550 4.541 5.879) 8.711 2.563 ( 0.382 -3.242 -1.753) 3.705 2.738 ( -3.187 -4.889 3.078) 6.598 2.959 ( -10.204 -5.122 6.532) 13.154 3.130 ( -0.018 -3.635 0.898) 3.745 3.208 ( 0.296 -0.949 -4.376) 4.488 3.364 ( 0.260 2.165 3.914) 4.480 3.495 ( 2.674 -3.391 -2.551) 5.016 3.592 ( -2.172 -2.191 4.531) 5.481 3.672 ( -1.295 -1.434 2.645) 3.276 3.875 ( -0.779 -5.837 -3.676) 6.942 4.011 ( -0.622 2.909 -0.692) 3.054 4.124 ( -2.455 2.933 -0.336) 3.839 4.184 ( 2.078 -2.409 0.349) 3.200 4.422 ( 3.568 7.176 0.610) 8.037 4.598 ( 2.927 5.679 3.400) 7.238 4.857 ( -1.488 -3.172 -0.639) 3.561 5.823 ( 0.248 0.043 0.208) 0.327 5.893 ( 0.144 -0.024 -6.712) 6.713 6.056 ( 1.422 0.378 -1.246) 1.928 6.127 ( 2.071 2.801 -2.968) 4.576 6.203 ( -0.240 1.768 -1.291) 2.202 6.274 ( 0.852 0.655 -6.131) 6.224 6.627 ( 3.378 2.374 -0.011) 4.129 6.685 ( -0.953 -0.440 -0.042) 1.050 6.833 ( -0.664 0.650 1.925) 2.137 6.878 ( -2.162 -2.415 0.375) 3.263 6.937 ( 0.286 -1.428 -5.226) 5.425 7.247 ( -6.105 -7.494 -1.069) 9.725 7.950 ( 1.062 5.330 1.265) 5.580 8.237 ( 2.219 0.687 0.496) 2.376 8.286 ( 0.793 0.113 1.265) 1.498 8.369 ( 4.099 1.271 -0.919) 4.389 8.430 ( 1.914 1.039 1.882) 2.878 8.515 ( -0.393 -1.472 0.616) 1.644 8.610 ( -2.410 1.875 3.798) 4.873 8.699 ( -2.271 0.316 0.620) 2.375 8.765 ( 0.442 -1.628 -2.405) 2.937 8.900 ( 1.825 1.722 -1.462) 2.904 9.042 ( -3.472 1.609 -0.874) 3.926 9.167 ( -0.573 -5.912 -1.606) 6.154 9.273 ( 3.618 -0.066 -1.022) 3.761 9.329 ( 1.743 1.391 -0.271) 2.247 9.413 ( 0.035 0.935 0.991) 1.363 9.542 ( -3.428 -0.611 0.631) 3.538 9.614 ( 1.362 -2.320 -0.367) 2.715 9.915 ( -3.325 0.830 0.761) 3.511 9.975 ( -4.318 -3.501 -0.796) 5.616 10.009 ( -2.230 -5.762 0.046) 6.178 10.048 ( 3.661 1.358 0.384) 3.924 10.791 ( -2.762 8.827 10.239) 13.797 11.010 ( 3.661 5.212 5.406) 8.354 11.178 ( -2.165 -0.711 -2.559) 3.427 11.419 ( 7.112 -3.614 -0.168) 7.979 11.573 ( 0.492 -2.967 -6.695) 7.340 11.761 ( -3.006 -0.182 2.056) 3.647 11.876 ( -0.989 4.617 -4.775) 6.715 12.034 ( 0.073 -9.590 -1.389) 9.690 12.395 ( -1.411 4.604 2.431) 5.394 12.520 ( 2.774 2.372 -2.147) 4.235 12.716 ( 0.132 -0.961 4.601) 4.703 12.848 ( -0.956 -1.082 -9.223) 9.335 14.235 ( -0.091 1.407 0.662) 1.558 14.473 ( 2.996 3.442 -1.792) 4.903 14.810 ( -0.462 -4.393 4.184) 6.084 15.006 ( 0.734 4.725 2.313) 5.312 15.145 ( 1.342 4.299 3.371) 5.626 15.194 ( 3.342 2.066 0.404) 3.950 17.134 ( 0.594 1.004 -0.676) 1.348 17.318 ( 0.706 1.107 1.056) 1.685 17.439 ( -2.176 -4.260 0.915) 4.870 17.469 ( -1.567 -1.167 -1.503) 2.465 17.529 ( 0.655 -0.921 -0.620) 1.289 17.580 ( 0.927 -3.628 1.041) 3.886 17.802 ( 0.558 3.173 0.139) 3.224 17.876 ( 0.151 0.711 2.014) 2.141 17.970 ( -0.763 6.074 -8.568) 10.530 18.238 ( 2.839 1.063 -1.632) 3.443 18.424 ( 1.425 -0.744 2.524) 2.993 18.658 ( -8.912 -10.278 -5.082) 14.522 ======================= Grid point 285 (66/68) ======================= q-point: ( 0.43 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( -3.750 5.196 2.971) 7.064 2.422 ( -0.494 2.174 2.179) 3.117 2.597 ( -9.736 -2.525 5.647) 11.535 2.687 ( 10.145 -0.393 1.121) 10.215 2.817 ( 3.012 -0.885 6.017) 6.786 3.093 ( 2.359 -6.153 2.193) 6.946 3.217 ( -1.111 2.091 -5.123) 5.644 3.398 ( 2.934 -1.547 1.896) 3.820 3.482 ( -2.988 -0.883 -0.007) 3.116 3.557 ( 1.664 -0.547 1.422) 2.256 3.658 ( 1.754 -2.028 3.737) 4.600 3.830 ( 1.846 -4.417 -3.862) 6.151 4.018 ( -1.691 3.272 -0.428) 3.708 4.112 ( -2.554 3.053 0.376) 3.998 4.201 ( 2.246 -2.398 -0.677) 3.354 4.493 ( -3.785 5.647 2.236) 7.156 4.665 ( -1.412 2.888 0.459) 3.247 4.816 ( 2.062 -3.268 1.475) 4.136 5.822 ( -0.357 0.108 -0.032) 0.374 5.896 ( 0.213 -0.251 -6.350) 6.358 6.074 ( 1.250 -1.810 -1.809) 2.848 6.174 ( -1.142 1.187 -1.455) 2.198 6.202 ( -0.253 2.333 -3.575) 4.276 6.274 ( -0.476 -0.348 -4.990) 5.024 6.649 ( -1.830 0.402 1.021) 2.134 6.717 ( 0.990 0.021 0.181) 1.007 6.786 ( 0.130 0.158 -2.027) 2.037 6.853 ( 0.807 -0.948 0.786) 1.472 6.964 ( -0.652 0.569 -3.324) 3.435 7.137 ( 1.834 -2.776 -0.752) 3.411 8.004 ( -2.043 5.290 1.697) 5.919 8.238 ( -0.897 0.243 1.053) 1.404 8.320 ( -1.687 -2.225 2.833) 3.978 8.362 ( -1.284 -0.320 0.754) 1.523 8.452 ( 3.305 -0.495 -1.636) 3.721 8.497 ( 2.426 -5.653 0.923) 6.220 8.633 ( 0.543 3.351 2.675) 4.321 8.705 ( 0.842 3.557 -2.195) 4.264 8.742 ( -0.518 -1.278 -0.023) 1.379 8.938 ( 0.368 -1.075 -2.036) 2.332 9.036 ( -0.771 -1.260 -0.382) 1.526 9.102 ( -0.275 0.945 -1.691) 1.957 9.299 ( -2.846 -0.785 3.300) 4.428 9.358 ( 2.201 -0.420 -1.777) 2.860 9.412 ( -0.029 -0.373 1.731) 1.771 9.508 ( -0.414 2.367 -1.357) 2.760 9.614 ( 1.295 -3.112 0.607) 3.425 9.871 ( -1.903 2.624 1.569) 3.601 9.910 ( -1.283 -0.502 -0.277) 1.405 9.973 ( 2.229 -2.160 -1.358) 3.388 10.103 ( 2.028 -1.331 -0.623) 2.505 10.838 ( -2.999 9.737 9.466) 13.907 11.082 ( -1.854 2.451 9.104) 9.609 11.154 ( -1.572 4.343 -8.781) 9.921 11.385 ( 0.609 -10.562 7.716) 13.095 11.598 ( 3.474 -5.098 -8.334) 10.369 11.746 ( 1.540 2.122 -3.816) 4.629 11.886 ( -2.167 3.075 -3.471) 5.119 11.983 ( 3.578 -6.526 0.513) 7.460 12.407 ( -2.197 3.829 1.375) 4.624 12.579 ( 0.721 1.324 -1.291) 1.985 12.682 ( -1.896 -0.795 2.470) 3.214 12.840 ( 0.987 -0.684 -7.422) 7.518 14.249 ( 0.370 0.681 -0.924) 1.207 14.501 ( -3.391 2.781 0.878) 4.472 14.797 ( 4.670 -5.723 2.609) 7.834 15.040 ( -2.038 4.016 1.656) 4.798 15.174 ( -2.507 3.639 4.118) 6.040 15.242 ( 1.020 -1.427 0.547) 1.837 17.149 ( -1.505 1.933 -1.169) 2.715 17.324 ( -0.979 0.069 -0.399) 1.060 17.367 ( 0.219 -0.973 1.304) 1.642 17.433 ( 0.661 -1.491 -0.827) 1.829 17.529 ( 1.195 -1.639 1.028) 2.274 17.604 ( 3.778 -5.154 -0.779) 6.438 17.845 ( 0.302 1.340 2.312) 2.689 17.872 ( -1.007 0.820 0.814) 1.533 18.016 ( -3.756 9.240 -7.378) 12.406 18.283 ( 0.154 -0.389 1.952) 1.996 18.425 ( -4.619 -4.093 -3.733) 7.212 18.494 ( 6.790 -2.216 -3.485) 7.947 ======================= Grid point 287 (67/68) ======================= q-point: (-0.43 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -5.127 3.219 5.814) 8.394 2.382 ( -8.200 -2.335 7.205) 11.163 2.496 ( 5.445 3.303 0.969) 6.442 2.800 ( 6.281 -4.251 -0.339) 7.592 2.985 ( 7.695 4.448 3.932) 9.719 3.115 ( 4.948 -0.772 1.085) 5.124 3.213 ( 1.102 -1.363 -4.310) 4.653 3.394 ( -2.966 -0.228 2.421) 3.835 3.446 ( 1.627 -1.312 0.155) 2.095 3.604 ( 2.988 -0.003 3.570) 4.655 3.687 ( 2.868 -1.049 2.625) 4.027 3.857 ( 4.108 -0.611 -3.303) 5.307 4.017 ( -1.692 1.393 -1.207) 2.502 4.104 ( -1.317 3.445 1.455) 3.965 4.206 ( 1.421 -3.136 -1.624) 3.807 4.411 ( -8.493 1.349 1.869) 8.800 4.603 ( -6.216 -0.041 2.633) 6.750 4.859 ( 3.497 -0.499 -0.719) 3.605 5.816 ( -0.531 0.341 0.416) 0.755 5.896 ( 0.147 -0.316 -6.545) 6.554 6.062 ( -0.570 -1.542 -1.702) 2.366 6.124 ( -3.727 -0.067 -2.696) 4.601 6.217 ( -1.192 -0.026 -1.487) 1.907 6.262 ( -1.176 0.557 -6.109) 6.246 6.602 ( -3.577 0.517 1.926) 4.096 6.696 ( 0.103 -0.586 -0.992) 1.156 6.856 ( -1.122 -1.325 2.600) 3.126 6.864 ( 4.153 2.000 -0.726) 4.666 6.933 ( 1.205 -0.440 -4.990) 5.152 7.251 ( 9.655 1.257 -1.412) 9.838 7.968 ( -4.701 0.450 -0.264) 4.730 8.209 ( -3.564 0.103 2.825) 4.549 8.254 ( -1.078 1.969 3.445) 4.112 8.362 ( -1.784 -1.492 0.336) 2.350 8.448 ( -1.381 -2.707 1.219) 3.274 8.512 ( 1.474 -0.326 0.466) 1.580 8.661 ( 1.190 -0.643 -1.414) 1.957 8.720 ( 0.119 -0.896 -1.325) 1.603 8.772 ( 0.317 -0.806 -2.247) 2.408 8.883 ( -1.527 1.338 -0.769) 2.171 9.056 ( 2.856 1.691 -1.197) 3.528 9.120 ( 0.475 1.052 2.158) 2.448 9.258 ( -0.357 -1.199 0.058) 1.253 9.342 ( -1.741 -1.891 -0.844) 2.705 9.413 ( -0.818 0.606 1.020) 1.441 9.550 ( 1.394 2.175 -0.808) 2.707 9.606 ( 1.714 -1.996 1.012) 2.819 9.891 ( -1.668 4.042 2.619) 5.097 9.947 ( 5.704 2.785 1.494) 6.521 10.028 ( 5.774 -1.802 -1.425) 6.214 10.086 ( -0.445 -3.738 -2.732) 4.651 10.846 ( -4.932 3.768 8.012) 10.135 11.006 ( -5.487 -1.398 1.257) 5.800 11.187 ( 1.093 1.390 2.892) 3.390 11.321 ( -1.980 0.129 0.267) 2.002 11.589 ( 2.061 -4.263 -5.225) 7.051 11.788 ( 0.867 0.608 0.081) 1.062 11.897 ( -1.874 2.594 -4.535) 5.551 12.015 ( 7.702 -4.574 -1.053) 9.020 12.397 ( -2.902 3.275 1.691) 4.691 12.534 ( -3.494 -2.528 -3.091) 5.306 12.686 ( 0.486 1.976 5.228) 5.610 12.857 ( 1.486 -0.443 -8.041) 8.190 14.254 ( 0.063 -0.793 -1.160) 1.407 14.437 ( -5.948 1.925 1.783) 6.501 14.836 ( 4.784 -3.756 1.828) 6.351 15.013 ( -3.895 0.949 1.347) 4.229 15.134 ( -5.093 2.115 4.563) 7.158 15.198 ( -3.513 -2.162 0.005) 4.125 17.127 ( -1.383 0.627 -0.173) 1.528 17.311 ( -1.183 0.284 1.358) 1.823 17.402 ( 1.378 1.908 3.192) 3.966 17.458 ( 1.709 1.155 0.375) 2.096 17.555 ( 3.822 -1.900 -0.991) 4.382 17.602 ( 2.667 -3.919 -2.374) 5.302 17.817 ( -2.292 -0.741 -0.892) 2.569 17.870 ( -1.032 0.763 0.474) 1.368 17.992 ( -5.020 2.372 -9.092) 10.653 18.224 ( -2.765 -1.168 -0.425) 3.032 18.399 ( 0.947 0.752 4.528) 4.686 18.673 ( 12.582 1.136 -5.943) 13.961 ======================= Grid point 292 (68/68) ======================= q-point: ( 0.29 0.29 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 1.339 4.476 3.811) 6.029 2.484 ( 3.424 1.953 2.424) 4.627 2.505 ( 1.744 1.821 4.939) 5.546 2.696 ( 0.569 1.342 1.906) 2.400 2.853 ( -7.729 -6.108 5.800) 11.432 2.946 ( -2.691 -9.258 -1.661) 9.784 3.266 ( 2.305 3.966 -1.302) 4.769 3.365 ( -2.246 -2.756 1.592) 3.895 3.476 ( 2.164 1.564 0.859) 2.805 3.561 ( -1.044 -0.482 1.317) 1.749 3.629 ( -1.454 -2.436 0.379) 2.862 3.783 ( -1.368 -2.727 -1.940) 3.615 4.063 ( 1.038 1.882 0.065) 2.151 4.137 ( -0.305 -1.614 -1.456) 2.196 4.172 ( 0.103 1.263 0.285) 1.299 4.581 ( 4.765 7.713 1.457) 9.182 4.687 ( 1.393 2.913 2.950) 4.373 4.767 ( -3.304 -5.710 0.191) 6.600 5.825 ( 0.151 0.099 0.164) 0.244 5.893 ( -0.032 -0.029 -6.320) 6.320 6.051 ( -0.313 -0.423 -2.113) 2.178 6.185 ( 1.378 2.218 -1.636) 3.081 6.233 ( 0.216 1.250 -3.097) 3.347 6.269 ( -0.174 -1.030 -5.278) 5.381 6.667 ( 1.304 0.673 1.136) 1.856 6.698 ( 0.593 2.264 -0.031) 2.340 6.803 ( -1.709 -2.784 -1.214) 3.485 6.834 ( -0.876 -1.421 -1.130) 2.016 6.973 ( 2.491 4.136 -2.050) 5.245 7.105 ( -3.797 -6.425 -0.993) 7.529 8.080 ( 3.208 6.627 2.598) 7.808 8.238 ( -0.328 -1.384 1.182) 1.850 8.296 ( 1.893 1.591 3.846) 4.572 8.373 ( 0.299 -2.343 0.777) 2.486 8.415 ( -2.299 -0.608 -0.014) 2.379 8.441 ( -1.803 -2.917 -3.316) 4.771 8.655 ( -0.062 0.242 5.308) 5.314 8.711 ( -0.160 0.184 -1.808) 1.824 8.767 ( -0.439 1.669 -3.697) 4.079 8.916 ( 1.537 0.472 0.756) 1.776 9.034 ( -0.590 -1.583 -3.834) 4.190 9.114 ( -0.615 -0.304 -1.220) 1.400 9.296 ( 2.786 2.252 1.873) 4.042 9.354 ( -0.386 0.961 1.053) 1.477 9.404 ( -0.988 -1.794 2.461) 3.202 9.541 ( -0.997 -0.111 0.675) 1.209 9.571 ( 0.143 -1.088 -1.261) 1.672 9.872 ( -1.620 -3.033 0.699) 3.509 9.938 ( -0.053 -0.361 0.595) 0.697 9.968 ( 0.709 0.452 -1.858) 2.040 10.064 ( -0.775 0.023 -0.976) 1.247 10.973 ( 2.426 6.956 9.636) 12.129 11.105 ( 2.903 4.326 11.319) 12.460 11.208 ( 0.816 2.877 -6.150) 6.838 11.277 ( -2.055 -7.743 4.708) 9.292 11.531 ( -0.404 -1.668 -6.468) 6.692 11.721 ( -3.810 -4.099 -9.822) 11.305 11.904 ( -0.146 -1.654 1.878) 2.506 11.950 ( 0.523 1.627 -3.282) 3.700 12.447 ( 0.598 1.012 1.821) 2.167 12.583 ( 1.199 3.018 -1.339) 3.513 12.689 ( 0.083 -1.354 4.192) 4.406 12.827 ( -0.733 -0.833 -8.930) 8.999 14.253 ( -0.009 0.361 -1.224) 1.276 14.559 ( 3.744 4.935 1.411) 6.353 14.709 ( -3.823 -5.298 2.491) 6.992 15.099 ( 2.135 3.803 1.769) 4.706 15.192 ( -0.223 -0.417 0.419) 0.631 15.232 ( 1.139 1.971 4.296) 4.862 17.179 ( 1.814 3.046 -1.344) 3.791 17.335 ( 1.212 -1.075 1.196) 2.014 17.357 ( -2.015 -1.169 -0.034) 2.330 17.407 ( -2.168 -3.612 -3.282) 5.340 17.520 ( 1.003 -1.406 1.430) 2.243 17.529 ( -2.277 -0.340 0.033) 2.302 17.851 ( 0.633 1.429 2.570) 3.008 17.886 ( 0.254 0.230 1.075) 1.128 18.147 ( 4.409 10.086 -7.296) 13.206 18.254 ( 1.272 0.925 -0.326) 1.606 18.384 ( -0.480 -5.281 1.085) 5.412 18.463 ( -5.690 -6.486 -5.659) 10.319 =================== 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 3/43659 10.0 543.543 543.543 517.129 -0.000 -0.000 -0.000 3/43659 20.0 157.833 157.833 162.696 -0.000 -0.000 -0.000 3/43659 30.0 66.223 66.223 70.031 -0.000 -0.000 -0.000 3/43659 40.0 37.433 37.433 40.071 -0.000 -0.000 -0.000 3/43659 50.0 23.931 23.931 25.679 -0.000 -0.000 -0.000 3/43659 60.0 16.394 16.394 17.594 -0.000 -0.000 -0.000 3/43659 70.0 11.866 11.866 12.743 -0.000 -0.000 -0.000 3/43659 80.0 9.002 9.002 9.686 -0.000 -0.000 -0.000 3/43659 90.0 7.106 7.106 7.668 -0.000 -0.000 -0.000 3/43659 100.0 5.798 5.798 6.280 -0.000 -0.000 -0.000 3/43659 110.0 4.860 4.860 5.286 -0.000 -0.000 -0.000 3/43659 120.0 4.166 4.166 4.552 -0.000 -0.000 -0.000 3/43659 130.0 3.638 3.638 3.993 -0.000 -0.000 -0.000 3/43659 140.0 3.224 3.224 3.555 -0.000 -0.000 -0.000 3/43659 150.0 2.894 2.894 3.206 -0.000 -0.000 -0.000 3/43659 160.0 2.626 2.626 2.922 -0.000 -0.000 -0.000 3/43659 170.0 2.404 2.404 2.686 -0.000 -0.000 -0.000 3/43659 180.0 2.217 2.217 2.488 -0.000 -0.000 -0.000 3/43659 190.0 2.058 2.058 2.319 -0.000 -0.000 -0.000 3/43659 200.0 1.922 1.922 2.173 -0.000 -0.000 -0.000 3/43659 210.0 1.803 1.803 2.046 -0.000 -0.000 -0.000 3/43659 220.0 1.698 1.698 1.934 -0.000 -0.000 -0.000 3/43659 230.0 1.606 1.606 1.835 -0.000 -0.000 -0.000 3/43659 240.0 1.524 1.524 1.747 -0.000 -0.000 -0.000 3/43659 250.0 1.450 1.450 1.667 -0.000 -0.000 -0.000 3/43659 260.0 1.384 1.384 1.595 -0.000 -0.000 -0.000 3/43659 270.0 1.324 1.324 1.529 -0.000 -0.000 -0.000 3/43659 280.0 1.269 1.269 1.469 -0.000 -0.000 -0.000 3/43659 290.0 1.218 1.218 1.414 -0.000 -0.000 -0.000 3/43659 300.0 1.172 1.172 1.363 -0.000 -0.000 -0.000 3/43659 310.0 1.129 1.129 1.316 -0.000 -0.000 -0.000 3/43659 320.0 1.090 1.090 1.272 -0.000 -0.000 -0.000 3/43659 330.0 1.053 1.053 1.232 -0.000 -0.000 -0.000 3/43659 340.0 1.019 1.019 1.194 -0.000 -0.000 -0.000 3/43659 350.0 0.987 0.987 1.158 -0.000 -0.000 -0.000 3/43659 360.0 0.957 0.957 1.124 -0.000 -0.000 -0.000 3/43659 370.0 0.929 0.929 1.093 -0.000 -0.000 -0.000 3/43659 380.0 0.902 0.902 1.063 -0.000 -0.000 -0.000 3/43659 390.0 0.877 0.877 1.035 -0.000 -0.000 -0.000 3/43659 400.0 0.854 0.854 1.009 -0.000 -0.000 -0.000 3/43659 410.0 0.832 0.832 0.983 -0.000 -0.000 -0.000 3/43659 420.0 0.811 0.811 0.959 -0.000 -0.000 -0.000 3/43659 430.0 0.791 0.791 0.937 -0.000 -0.000 -0.000 3/43659 440.0 0.772 0.772 0.915 -0.000 -0.000 -0.000 3/43659 450.0 0.753 0.753 0.894 -0.000 -0.000 -0.000 3/43659 460.0 0.736 0.736 0.875 -0.000 -0.000 -0.000 3/43659 470.0 0.720 0.720 0.856 -0.000 -0.000 -0.000 3/43659 480.0 0.704 0.704 0.838 -0.000 -0.000 -0.000 3/43659 490.0 0.689 0.689 0.820 -0.000 -0.000 -0.000 3/43659 500.0 0.675 0.675 0.804 -0.000 -0.000 -0.000 3/43659 510.0 0.661 0.661 0.788 -0.000 -0.000 -0.000 3/43659 520.0 0.648 0.648 0.773 -0.000 -0.000 -0.000 3/43659 530.0 0.635 0.635 0.758 -0.000 -0.000 -0.000 3/43659 540.0 0.623 0.623 0.744 -0.000 -0.000 -0.000 3/43659 550.0 0.611 0.611 0.730 -0.000 -0.000 -0.000 3/43659 560.0 0.600 0.600 0.717 -0.000 -0.000 -0.000 3/43659 570.0 0.589 0.589 0.705 -0.000 -0.000 -0.000 3/43659 580.0 0.579 0.579 0.692 -0.000 -0.000 -0.000 3/43659 590.0 0.568 0.568 0.681 -0.000 -0.000 -0.000 3/43659 600.0 0.559 0.559 0.669 -0.000 -0.000 -0.000 3/43659 610.0 0.549 0.549 0.658 -0.000 -0.000 -0.000 3/43659 620.0 0.540 0.540 0.648 -0.000 -0.000 -0.000 3/43659 630.0 0.531 0.531 0.637 -0.000 -0.000 -0.000 3/43659 640.0 0.523 0.523 0.627 -0.000 -0.000 -0.000 3/43659 650.0 0.515 0.515 0.618 -0.000 -0.000 -0.000 3/43659 660.0 0.507 0.507 0.608 -0.000 -0.000 -0.000 3/43659 670.0 0.499 0.499 0.599 -0.000 -0.000 -0.000 3/43659 680.0 0.492 0.492 0.590 -0.000 -0.000 -0.000 3/43659 690.0 0.484 0.484 0.582 -0.000 -0.000 -0.000 3/43659 700.0 0.477 0.477 0.574 -0.000 -0.000 -0.000 3/43659 710.0 0.470 0.470 0.565 -0.000 -0.000 -0.000 3/43659 720.0 0.464 0.464 0.558 -0.000 -0.000 -0.000 3/43659 730.0 0.457 0.457 0.550 -0.000 -0.000 -0.000 3/43659 740.0 0.451 0.451 0.543 -0.000 -0.000 -0.000 3/43659 750.0 0.445 0.445 0.535 -0.000 -0.000 -0.000 3/43659 760.0 0.439 0.439 0.528 -0.000 -0.000 -0.000 3/43659 770.0 0.433 0.433 0.521 -0.000 -0.000 -0.000 3/43659 780.0 0.427 0.427 0.515 -0.000 -0.000 -0.000 3/43659 790.0 0.422 0.422 0.508 -0.000 -0.000 -0.000 3/43659 800.0 0.417 0.417 0.502 -0.000 -0.000 -0.000 3/43659 810.0 0.411 0.411 0.496 -0.000 -0.000 -0.000 3/43659 820.0 0.406 0.406 0.490 -0.000 -0.000 -0.000 3/43659 830.0 0.401 0.401 0.484 -0.000 -0.000 -0.000 3/43659 840.0 0.397 0.397 0.478 -0.000 -0.000 -0.000 3/43659 850.0 0.392 0.392 0.472 -0.000 -0.000 -0.000 3/43659 860.0 0.387 0.387 0.467 -0.000 -0.000 -0.000 3/43659 870.0 0.383 0.383 0.462 -0.000 -0.000 -0.000 3/43659 880.0 0.378 0.378 0.456 -0.000 -0.000 -0.000 3/43659 890.0 0.374 0.374 0.451 -0.000 -0.000 -0.000 3/43659 900.0 0.370 0.370 0.446 -0.000 -0.000 -0.000 3/43659 910.0 0.366 0.366 0.441 -0.000 -0.000 -0.000 3/43659 920.0 0.362 0.362 0.437 -0.000 -0.000 -0.000 3/43659 930.0 0.358 0.358 0.432 -0.000 -0.000 -0.000 3/43659 940.0 0.354 0.354 0.427 -0.000 -0.000 -0.000 3/43659 950.0 0.350 0.350 0.423 -0.000 -0.000 -0.000 3/43659 960.0 0.346 0.346 0.418 -0.000 -0.000 -0.000 3/43659 970.0 0.343 0.343 0.414 -0.000 -0.000 -0.000 3/43659 980.0 0.339 0.339 0.410 -0.000 -0.000 -0.000 3/43659 990.0 0.336 0.336 0.406 -0.000 -0.000 -0.000 3/43659 1000.0 0.332 0.332 0.402 -0.000 -0.000 -0.000 3/43659 Thermal conductivity related properties were written into "kappa-m7711.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:49:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|