----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:56:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.248017726039236 0.000000000000000 0.000000000000000 b 0.000000000000000 9.110788229999999 0.000000000000000 c -6.947361251047118 0.000000000000000 11.308927592880428 Atomic positions (fractional): *1 K 0.30662231007608 0.89102679109641 0.75097483587253 39.098 2 K 0.69337768992392 0.39102679109641 0.74902516412747 39.098 3 K 0.69337768992392 0.10897320890359 0.24902516412747 39.098 4 K 0.30662231007608 0.60897320890359 0.25097483587253 39.098 *5 I 0.76706711737112 0.83879649392458 0.47246179084833 126.904 6 I 0.23293288262888 0.33879649392458 0.02753820915167 126.904 7 I 0.23293288262888 0.16120350607542 0.52753820915167 126.904 8 I 0.76706711737112 0.66120350607542 0.97246179084833 126.904 *9 I 0.17844804449886 0.00953136916023 0.23738703576511 126.904 10 I 0.82155195550115 0.50953136916023 0.26261296423489 126.904 11 I 0.82155195550115 0.99046863083977 0.76261296423489 126.904 12 I 0.17844804449886 0.49046863083977 0.73738703576511 126.904 *13 I 0.32126188808188 0.82989478578957 0.02700727057662 126.904 14 I 0.67873811191812 0.32989478578957 0.47299272942338 126.904 15 I 0.67873811191812 0.17010521421043 0.97299272942338 126.904 16 I 0.32126188808188 0.67010521421043 0.52700727057662 126.904 *17 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 18 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 *19 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 20 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.248017726039236 0.000000000000000 0.000000000000000 b 0.000000000000000 9.110788229999999 0.000000000000000 c -6.947361251047118 0.000000000000000 11.308927592880428 Atomic positions (fractional): *1 K 0.30662231007608 0.89102679109641 0.75097483587253 39.098 > 1 2 K 0.69337768992392 0.39102679109641 0.74902516412747 39.098 > 2 3 K 0.69337768992392 0.10897320890359 0.24902516412747 39.098 > 3 4 K 0.30662231007608 0.60897320890359 0.25097483587253 39.098 > 4 *5 I 0.76706711737112 0.83879649392458 0.47246179084833 126.904 > 5 6 I 0.23293288262888 0.33879649392458 0.02753820915167 126.904 > 6 7 I 0.23293288262888 0.16120350607542 0.52753820915167 126.904 > 7 8 I 0.76706711737112 0.66120350607542 0.97246179084833 126.904 > 8 *9 I 0.17844804449886 0.00953136916023 0.23738703576511 126.904 > 9 10 I 0.82155195550115 0.50953136916023 0.26261296423489 126.904 > 10 11 I 0.82155195550115 0.99046863083977 0.76261296423489 126.904 > 11 12 I 0.17844804449886 0.49046863083977 0.73738703576511 126.904 > 12 *13 I 0.32126188808188 0.82989478578957 0.02700727057662 126.904 > 13 14 I 0.67873811191812 0.32989478578957 0.47299272942338 126.904 > 14 15 I 0.67873811191812 0.17010521421043 0.97299272942338 126.904 > 15 16 I 0.32126188808188 0.67010521421043 0.52700727057662 126.904 > 16 *17 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 17 18 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 18 *19 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 19 20 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.496035452078472 0.000000000000000 0.000000000000000 b 0.000000000000000 18.221576459999998 0.000000000000000 c -6.947361251047118 0.000000000000000 11.308927592880428 Atomic positions (fractional): *1 K 0.15331115503804 0.44551339554820 0.75097483587253 39.098 > 1 2 K 0.65331115503804 0.44551339554820 0.75097483587253 39.098 > 1 3 K 0.15331115503804 0.94551339554820 0.75097483587253 39.098 > 1 4 K 0.65331115503804 0.94551339554820 0.75097483587253 39.098 > 1 5 K 0.34668884496196 0.19551339554820 0.74902516412747 39.098 > 2 6 K 0.84668884496196 0.19551339554820 0.74902516412747 39.098 > 2 7 K 0.34668884496196 0.69551339554820 0.74902516412747 39.098 > 2 8 K 0.84668884496196 0.69551339554820 0.74902516412747 39.098 > 2 9 K 0.34668884496196 0.05448660445180 0.24902516412747 39.098 > 3 10 K 0.84668884496196 0.05448660445180 0.24902516412747 39.098 > 3 11 K 0.34668884496196 0.55448660445180 0.24902516412747 39.098 > 3 12 K 0.84668884496196 0.55448660445180 0.24902516412747 39.098 > 3 13 K 0.15331115503804 0.30448660445180 0.25097483587253 39.098 > 4 14 K 0.65331115503804 0.30448660445180 0.25097483587253 39.098 > 4 15 K 0.15331115503804 0.80448660445180 0.25097483587253 39.098 > 4 16 K 0.65331115503804 0.80448660445180 0.25097483587253 39.098 > 4 *17 I 0.38353355868556 0.41939824696229 0.47246179084833 126.904 > 5 18 I 0.88353355868556 0.41939824696229 0.47246179084833 126.904 > 5 19 I 0.38353355868556 0.91939824696229 0.47246179084833 126.904 > 5 20 I 0.88353355868556 0.91939824696229 0.47246179084833 126.904 > 5 21 I 0.11646644131444 0.16939824696229 0.02753820915167 126.904 > 6 22 I 0.61646644131444 0.16939824696229 0.02753820915167 126.904 > 6 23 I 0.11646644131444 0.66939824696229 0.02753820915167 126.904 > 6 24 I 0.61646644131444 0.66939824696229 0.02753820915167 126.904 > 6 25 I 0.11646644131444 0.08060175303771 0.52753820915167 126.904 > 7 26 I 0.61646644131444 0.08060175303771 0.52753820915167 126.904 > 7 27 I 0.11646644131444 0.58060175303771 0.52753820915167 126.904 > 7 28 I 0.61646644131444 0.58060175303771 0.52753820915167 126.904 > 7 29 I 0.38353355868556 0.33060175303771 0.97246179084833 126.904 > 8 30 I 0.88353355868556 0.33060175303771 0.97246179084833 126.904 > 8 31 I 0.38353355868556 0.83060175303771 0.97246179084833 126.904 > 8 32 I 0.88353355868556 0.83060175303771 0.97246179084833 126.904 > 8 *33 I 0.08922402224943 0.00476568458011 0.23738703576511 126.904 > 9 34 I 0.58922402224943 0.00476568458011 0.23738703576511 126.904 > 9 35 I 0.08922402224943 0.50476568458011 0.23738703576511 126.904 > 9 36 I 0.58922402224943 0.50476568458011 0.23738703576511 126.904 > 9 37 I 0.41077597775057 0.25476568458011 0.26261296423489 126.904 > 10 38 I 0.91077597775057 0.25476568458011 0.26261296423489 126.904 > 10 39 I 0.41077597775057 0.75476568458011 0.26261296423489 126.904 > 10 40 I 0.91077597775057 0.75476568458011 0.26261296423489 126.904 > 10 41 I 0.41077597775057 0.49523431541989 0.76261296423489 126.904 > 11 42 I 0.91077597775057 0.49523431541989 0.76261296423489 126.904 > 11 43 I 0.41077597775057 0.99523431541989 0.76261296423489 126.904 > 11 44 I 0.91077597775057 0.99523431541989 0.76261296423489 126.904 > 11 45 I 0.08922402224943 0.24523431541989 0.73738703576511 126.904 > 12 46 I 0.58922402224943 0.24523431541989 0.73738703576511 126.904 > 12 47 I 0.08922402224943 0.74523431541989 0.73738703576511 126.904 > 12 48 I 0.58922402224943 0.74523431541989 0.73738703576511 126.904 > 12 *49 I 0.16063094404094 0.41494739289478 0.02700727057662 126.904 > 13 50 I 0.66063094404094 0.41494739289478 0.02700727057662 126.904 > 13 51 I 0.16063094404094 0.91494739289478 0.02700727057662 126.904 > 13 52 I 0.66063094404094 0.91494739289478 0.02700727057662 126.904 > 13 53 I 0.33936905595906 0.16494739289478 0.47299272942338 126.904 > 14 54 I 0.83936905595906 0.16494739289478 0.47299272942338 126.904 > 14 55 I 0.33936905595906 0.66494739289478 0.47299272942338 126.904 > 14 56 I 0.83936905595906 0.66494739289478 0.47299272942338 126.904 > 14 57 I 0.33936905595906 0.08505260710522 0.97299272942338 126.904 > 15 58 I 0.83936905595906 0.08505260710522 0.97299272942338 126.904 > 15 59 I 0.33936905595906 0.58505260710522 0.97299272942338 126.904 > 15 60 I 0.83936905595906 0.58505260710522 0.97299272942338 126.904 > 15 61 I 0.16063094404094 0.33505260710522 0.52700727057662 126.904 > 16 62 I 0.66063094404094 0.33505260710522 0.52700727057662 126.904 > 16 63 I 0.16063094404094 0.83505260710522 0.52700727057662 126.904 > 16 64 I 0.66063094404094 0.83505260710522 0.52700727057662 126.904 > 16 *65 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 17 66 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 17 67 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 17 68 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 17 69 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 18 70 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 18 71 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 18 72 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 18 *73 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 19 74 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 19 75 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 19 76 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 19 77 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 20 78 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 20 79 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 20 80 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3946499 0.0000000 -0.6255990 0.0000000 7.1588239 0.0000000 -0.6255467 0.0000000 38.1582598 -------------------------- Born effective charges -------------------------- 1 K 1.3015120 0.3336137 -0.0131196 -0.0529331 1.1627296 0.0344548 0.0253022 0.1930241 1.3672739 2 K 1.3015120 -0.3336137 -0.0131196 0.0529331 1.1627296 -0.0344548 0.0253022 -0.1930241 1.3672739 3 K 1.3015120 0.3336137 -0.0131196 -0.0529331 1.1627296 0.0344548 0.0253022 0.1930241 1.3672739 4 K 1.3015120 -0.3336137 -0.0131196 0.0529331 1.1627296 -0.0344548 0.0253022 -0.1930241 1.3672739 5 I -1.1832636 -0.1016067 0.2331721 0.1934225 -0.8776341 -0.0963422 -0.1807797 -0.0379544 -1.8981174 6 I -1.1832636 0.1016067 0.2331721 -0.1934225 -0.8776341 0.0963422 -0.1807797 0.0379544 -1.8981174 7 I -1.1832636 -0.1016067 0.2331721 0.1934225 -0.8776341 -0.0963422 -0.1807797 -0.0379544 -1.8981174 8 I -1.1832636 0.1016067 0.2331721 -0.1934225 -0.8776341 0.0963422 -0.1807797 0.0379544 -1.8981174 9 I -0.2937992 -0.3781247 0.0152615 -0.3769745 -0.3724777 0.1553869 3.0618330 -0.3336451 0.0259758 10 I -0.2937992 0.3781247 0.0152615 0.3769745 -0.3724777 -0.1553869 3.0618330 0.3336451 0.0259758 11 I -0.2937992 -0.3781247 0.0152615 -0.3769745 -0.3724777 0.1553869 3.0618330 -0.3336451 0.0259758 12 I -0.2937992 0.3781247 0.0152615 0.3769745 -0.3724777 -0.1553869 3.0618330 0.3336451 0.0259758 13 I -0.9233696 -0.3694199 -0.3604770 0.3521052 -0.2668331 0.3054042 -0.1379565 0.0737205 0.8860273 14 I -0.9233696 0.3694199 -0.3604770 -0.3521052 -0.2668331 -0.3054042 -0.1379565 -0.0737205 0.8860273 15 I -0.9233696 -0.3694199 -0.3604770 0.3521052 -0.2668331 0.3054042 -0.1379565 0.0737205 0.8860273 16 I -0.9233696 0.3694199 -0.3604770 -0.3521052 -0.2668331 -0.3054042 -0.1379565 -0.0737205 0.8860273 17 Au 1.1426404 -0.1374759 0.2553297 0.3939176 0.6734002 0.2600077 -2.7769593 -0.6248723 1.8705289 18 Au 1.1426404 0.1374759 0.2553297 -0.3939176 0.6734002 -0.2600077 -2.7769593 0.6248723 1.8705289 19 Au 1.0552004 0.7115034 -0.0050037 0.6926187 0.0350302 -0.1043978 -2.7598386 -1.1994501 -2.6328481 20 Au 1.0552004 -0.7115034 -0.0050037 -0.6926187 0.0350302 0.1043978 -2.7598386 1.1994501 -2.6328481 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1908 Number of blocks in projector: 1908 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 404 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 404 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 404 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 232 Use standard eigh solver. Tree of FC basis block matrices: - (1908, 1855), data: False |-- (232, 226), data: True |-- (232, 226), data: True |-- (232, 226), data: True |-- (404, 392), data: True |-- (404, 393), data: True |-- (404, 392), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.273 Solver_block: 200 / 640 - Time: 2.375 Solver_block: 300 / 640 - Time: 2.325 Solver_block: 400 / 640 - Time: 2.350 Solver_block: 500 / 640 - Time: 2.380 Solver_block: 600 / 640 - Time: 2.340 Solver_block: 640 / 640 - Time: 1.008 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.215 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1908 Number of blocks in projector: 1908 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 404 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 404 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 404 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 232 Use standard eigh solver. Tree of FC basis block matrices: - (1908, 1855), data: False |-- (232, 226), data: True |-- (232, 226), data: True |-- (232, 226), data: True |-- (404, 392), data: True |-- (404, 393), data: True |-- (404, 392), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:57:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:57:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.248017726039236 0.000000000000000 0.000000000000000 b 0.000000000000000 9.110788229999999 0.000000000000000 c -6.947361251047118 0.000000000000000 11.308927592880428 Atomic positions (fractional): 1 K 0.30662231007608 0.89102679109641 0.75097483587253 39.098 2 K 0.69337768992392 0.39102679109641 0.74902516412747 39.098 3 K 0.69337768992392 0.10897320890359 0.24902516412747 39.098 4 K 0.30662231007608 0.60897320890359 0.25097483587253 39.098 5 I 0.76706711737112 0.83879649392458 0.47246179084833 126.904 6 I 0.23293288262888 0.33879649392458 0.02753820915167 126.904 7 I 0.23293288262888 0.16120350607542 0.52753820915167 126.904 8 I 0.76706711737112 0.66120350607542 0.97246179084833 126.904 9 I 0.17844804449886 0.00953136916023 0.23738703576511 126.904 10 I 0.82155195550115 0.50953136916023 0.26261296423489 126.904 11 I 0.82155195550115 0.99046863083977 0.76261296423489 126.904 12 I 0.17844804449886 0.49046863083977 0.73738703576511 126.904 13 I 0.32126188808188 0.82989478578957 0.02700727057662 126.904 14 I 0.67873811191812 0.32989478578957 0.47299272942338 126.904 15 I 0.67873811191812 0.17010521421043 0.97299272942338 126.904 16 I 0.32126188808188 0.67010521421043 0.52700727057662 126.904 17 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 18 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 19 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 20 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.496035452078472 0.000000000000000 0.000000000000000 b 0.000000000000000 18.221576459999998 0.000000000000000 c -6.947361251047118 0.000000000000000 11.308927592880428 Atomic positions (fractional): 1 K 0.15331115503804 0.44551339554820 0.75097483587253 39.098 > 1 2 K 0.65331115503804 0.44551339554820 0.75097483587253 39.098 > 1 3 K 0.15331115503804 0.94551339554820 0.75097483587253 39.098 > 1 4 K 0.65331115503804 0.94551339554820 0.75097483587253 39.098 > 1 5 K 0.34668884496196 0.19551339554820 0.74902516412747 39.098 > 5 6 K 0.84668884496196 0.19551339554820 0.74902516412747 39.098 > 5 7 K 0.34668884496196 0.69551339554820 0.74902516412747 39.098 > 5 8 K 0.84668884496196 0.69551339554820 0.74902516412747 39.098 > 5 9 K 0.34668884496196 0.05448660445180 0.24902516412747 39.098 > 9 10 K 0.84668884496196 0.05448660445180 0.24902516412747 39.098 > 9 11 K 0.34668884496196 0.55448660445180 0.24902516412747 39.098 > 9 12 K 0.84668884496196 0.55448660445180 0.24902516412747 39.098 > 9 13 K 0.15331115503804 0.30448660445180 0.25097483587253 39.098 > 13 14 K 0.65331115503804 0.30448660445180 0.25097483587253 39.098 > 13 15 K 0.15331115503804 0.80448660445180 0.25097483587253 39.098 > 13 16 K 0.65331115503804 0.80448660445180 0.25097483587253 39.098 > 13 17 I 0.38353355868556 0.41939824696229 0.47246179084833 126.904 > 17 18 I 0.88353355868556 0.41939824696229 0.47246179084833 126.904 > 17 19 I 0.38353355868556 0.91939824696229 0.47246179084833 126.904 > 17 20 I 0.88353355868556 0.91939824696229 0.47246179084833 126.904 > 17 21 I 0.11646644131444 0.16939824696229 0.02753820915167 126.904 > 21 22 I 0.61646644131444 0.16939824696229 0.02753820915167 126.904 > 21 23 I 0.11646644131444 0.66939824696229 0.02753820915167 126.904 > 21 24 I 0.61646644131444 0.66939824696229 0.02753820915167 126.904 > 21 25 I 0.11646644131444 0.08060175303771 0.52753820915167 126.904 > 25 26 I 0.61646644131444 0.08060175303771 0.52753820915167 126.904 > 25 27 I 0.11646644131444 0.58060175303771 0.52753820915167 126.904 > 25 28 I 0.61646644131444 0.58060175303771 0.52753820915167 126.904 > 25 29 I 0.38353355868556 0.33060175303771 0.97246179084833 126.904 > 29 30 I 0.88353355868556 0.33060175303771 0.97246179084833 126.904 > 29 31 I 0.38353355868556 0.83060175303771 0.97246179084833 126.904 > 29 32 I 0.88353355868556 0.83060175303771 0.97246179084833 126.904 > 29 33 I 0.08922402224943 0.00476568458011 0.23738703576511 126.904 > 33 34 I 0.58922402224943 0.00476568458011 0.23738703576511 126.904 > 33 35 I 0.08922402224943 0.50476568458011 0.23738703576511 126.904 > 33 36 I 0.58922402224943 0.50476568458011 0.23738703576511 126.904 > 33 37 I 0.41077597775057 0.25476568458011 0.26261296423489 126.904 > 37 38 I 0.91077597775057 0.25476568458011 0.26261296423489 126.904 > 37 39 I 0.41077597775057 0.75476568458011 0.26261296423489 126.904 > 37 40 I 0.91077597775057 0.75476568458011 0.26261296423489 126.904 > 37 41 I 0.41077597775057 0.49523431541989 0.76261296423489 126.904 > 41 42 I 0.91077597775057 0.49523431541989 0.76261296423489 126.904 > 41 43 I 0.41077597775057 0.99523431541989 0.76261296423489 126.904 > 41 44 I 0.91077597775057 0.99523431541989 0.76261296423489 126.904 > 41 45 I 0.08922402224943 0.24523431541989 0.73738703576511 126.904 > 45 46 I 0.58922402224943 0.24523431541989 0.73738703576511 126.904 > 45 47 I 0.08922402224943 0.74523431541989 0.73738703576511 126.904 > 45 48 I 0.58922402224943 0.74523431541989 0.73738703576511 126.904 > 45 49 I 0.16063094404094 0.41494739289478 0.02700727057662 126.904 > 49 50 I 0.66063094404094 0.41494739289478 0.02700727057662 126.904 > 49 51 I 0.16063094404094 0.91494739289478 0.02700727057662 126.904 > 49 52 I 0.66063094404094 0.91494739289478 0.02700727057662 126.904 > 49 53 I 0.33936905595906 0.16494739289478 0.47299272942338 126.904 > 53 54 I 0.83936905595906 0.16494739289478 0.47299272942338 126.904 > 53 55 I 0.33936905595906 0.66494739289478 0.47299272942338 126.904 > 53 56 I 0.83936905595906 0.66494739289478 0.47299272942338 126.904 > 53 57 I 0.33936905595906 0.08505260710522 0.97299272942338 126.904 > 57 58 I 0.83936905595906 0.08505260710522 0.97299272942338 126.904 > 57 59 I 0.33936905595906 0.58505260710522 0.97299272942338 126.904 > 57 60 I 0.83936905595906 0.58505260710522 0.97299272942338 126.904 > 57 61 I 0.16063094404094 0.33505260710522 0.52700727057662 126.904 > 61 62 I 0.66063094404094 0.33505260710522 0.52700727057662 126.904 > 61 63 I 0.16063094404094 0.83505260710522 0.52700727057662 126.904 > 61 64 I 0.66063094404094 0.83505260710522 0.52700727057662 126.904 > 61 65 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 65 66 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 65 67 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 65 68 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 65 69 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 69 70 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 69 71 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 69 72 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 69 73 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 73 74 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 73 75 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 73 76 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 73 77 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 77 78 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 77 79 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 77 80 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3946499 0.0000000 -0.6255990 0.0000000 7.1588239 0.0000000 -0.6255467 0.0000000 38.1582598 -------------------------- Born effective charges -------------------------- 1 K 1.3015120 0.3336137 -0.0131196 -0.0529331 1.1627296 0.0344548 0.0253022 0.1930241 1.3672739 2 K 1.3015120 -0.3336137 -0.0131196 0.0529331 1.1627296 -0.0344548 0.0253022 -0.1930241 1.3672739 3 K 1.3015120 0.3336137 -0.0131196 -0.0529331 1.1627296 0.0344548 0.0253022 0.1930241 1.3672739 4 K 1.3015120 -0.3336137 -0.0131196 0.0529331 1.1627296 -0.0344548 0.0253022 -0.1930241 1.3672739 5 I -1.1832636 -0.1016067 0.2331721 0.1934225 -0.8776341 -0.0963422 -0.1807797 -0.0379544 -1.8981174 6 I -1.1832636 0.1016067 0.2331721 -0.1934225 -0.8776341 0.0963422 -0.1807797 0.0379544 -1.8981174 7 I -1.1832636 -0.1016067 0.2331721 0.1934225 -0.8776341 -0.0963422 -0.1807797 -0.0379544 -1.8981174 8 I -1.1832636 0.1016067 0.2331721 -0.1934225 -0.8776341 0.0963422 -0.1807797 0.0379544 -1.8981174 9 I -0.2937992 -0.3781247 0.0152615 -0.3769745 -0.3724777 0.1553869 3.0618330 -0.3336451 0.0259758 10 I -0.2937992 0.3781247 0.0152615 0.3769745 -0.3724777 -0.1553869 3.0618330 0.3336451 0.0259758 11 I -0.2937992 -0.3781247 0.0152615 -0.3769745 -0.3724777 0.1553869 3.0618330 -0.3336451 0.0259758 12 I -0.2937992 0.3781247 0.0152615 0.3769745 -0.3724777 -0.1553869 3.0618330 0.3336451 0.0259758 13 I -0.9233696 -0.3694199 -0.3604770 0.3521052 -0.2668331 0.3054042 -0.1379565 0.0737205 0.8860273 14 I -0.9233696 0.3694199 -0.3604770 -0.3521052 -0.2668331 -0.3054042 -0.1379565 -0.0737205 0.8860273 15 I -0.9233696 -0.3694199 -0.3604770 0.3521052 -0.2668331 0.3054042 -0.1379565 0.0737205 0.8860273 16 I -0.9233696 0.3694199 -0.3604770 -0.3521052 -0.2668331 -0.3054042 -0.1379565 -0.0737205 0.8860273 17 Au 1.1426404 -0.1374759 0.2553297 0.3939176 0.6734002 0.2600077 -2.7769593 -0.6248723 1.8705289 18 Au 1.1426404 0.1374759 0.2553297 -0.3939176 0.6734002 -0.2600077 -2.7769593 0.6248723 1.8705289 19 Au 1.0552004 0.7115034 -0.0050037 0.6926187 0.0350302 -0.1043978 -2.7598386 -1.1994501 -2.6328481 20 Au 1.0552004 -0.7115034 -0.0050037 -0.6926187 0.0350302 0.1043978 -2.7598386 1.1994501 -2.6328481 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0052 0.0000 0.0085] [ 0.0052 0.0000 -0.0085] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:57:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:57:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.248017726039236 0.000000000000000 0.000000000000000 b 0.000000000000000 9.110788229999999 0.000000000000000 c -6.947361251047118 0.000000000000000 11.308927592880428 Atomic positions (fractional): 1 K 0.30662231007608 0.89102679109641 0.75097483587253 39.098 2 K 0.69337768992392 0.39102679109641 0.74902516412747 39.098 3 K 0.69337768992392 0.10897320890359 0.24902516412747 39.098 4 K 0.30662231007608 0.60897320890359 0.25097483587253 39.098 5 I 0.76706711737112 0.83879649392458 0.47246179084833 126.904 6 I 0.23293288262888 0.33879649392458 0.02753820915167 126.904 7 I 0.23293288262888 0.16120350607542 0.52753820915167 126.904 8 I 0.76706711737112 0.66120350607542 0.97246179084833 126.904 9 I 0.17844804449886 0.00953136916023 0.23738703576511 126.904 10 I 0.82155195550115 0.50953136916023 0.26261296423489 126.904 11 I 0.82155195550115 0.99046863083977 0.76261296423489 126.904 12 I 0.17844804449886 0.49046863083977 0.73738703576511 126.904 13 I 0.32126188808188 0.82989478578957 0.02700727057662 126.904 14 I 0.67873811191812 0.32989478578957 0.47299272942338 126.904 15 I 0.67873811191812 0.17010521421043 0.97299272942338 126.904 16 I 0.32126188808188 0.67010521421043 0.52700727057662 126.904 17 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 18 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 19 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 20 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.496035452078472 0.000000000000000 0.000000000000000 b 0.000000000000000 18.221576459999998 0.000000000000000 c -6.947361251047118 0.000000000000000 11.308927592880428 Atomic positions (fractional): 1 K 0.15331115503804 0.44551339554820 0.75097483587253 39.098 > 1 2 K 0.65331115503804 0.44551339554820 0.75097483587253 39.098 > 1 3 K 0.15331115503804 0.94551339554820 0.75097483587253 39.098 > 1 4 K 0.65331115503804 0.94551339554820 0.75097483587253 39.098 > 1 5 K 0.34668884496196 0.19551339554820 0.74902516412747 39.098 > 5 6 K 0.84668884496196 0.19551339554820 0.74902516412747 39.098 > 5 7 K 0.34668884496196 0.69551339554820 0.74902516412747 39.098 > 5 8 K 0.84668884496196 0.69551339554820 0.74902516412747 39.098 > 5 9 K 0.34668884496196 0.05448660445180 0.24902516412747 39.098 > 9 10 K 0.84668884496196 0.05448660445180 0.24902516412747 39.098 > 9 11 K 0.34668884496196 0.55448660445180 0.24902516412747 39.098 > 9 12 K 0.84668884496196 0.55448660445180 0.24902516412747 39.098 > 9 13 K 0.15331115503804 0.30448660445180 0.25097483587253 39.098 > 13 14 K 0.65331115503804 0.30448660445180 0.25097483587253 39.098 > 13 15 K 0.15331115503804 0.80448660445180 0.25097483587253 39.098 > 13 16 K 0.65331115503804 0.80448660445180 0.25097483587253 39.098 > 13 17 I 0.38353355868556 0.41939824696229 0.47246179084833 126.904 > 17 18 I 0.88353355868556 0.41939824696229 0.47246179084833 126.904 > 17 19 I 0.38353355868556 0.91939824696229 0.47246179084833 126.904 > 17 20 I 0.88353355868556 0.91939824696229 0.47246179084833 126.904 > 17 21 I 0.11646644131444 0.16939824696229 0.02753820915167 126.904 > 21 22 I 0.61646644131444 0.16939824696229 0.02753820915167 126.904 > 21 23 I 0.11646644131444 0.66939824696229 0.02753820915167 126.904 > 21 24 I 0.61646644131444 0.66939824696229 0.02753820915167 126.904 > 21 25 I 0.11646644131444 0.08060175303771 0.52753820915167 126.904 > 25 26 I 0.61646644131444 0.08060175303771 0.52753820915167 126.904 > 25 27 I 0.11646644131444 0.58060175303771 0.52753820915167 126.904 > 25 28 I 0.61646644131444 0.58060175303771 0.52753820915167 126.904 > 25 29 I 0.38353355868556 0.33060175303771 0.97246179084833 126.904 > 29 30 I 0.88353355868556 0.33060175303771 0.97246179084833 126.904 > 29 31 I 0.38353355868556 0.83060175303771 0.97246179084833 126.904 > 29 32 I 0.88353355868556 0.83060175303771 0.97246179084833 126.904 > 29 33 I 0.08922402224943 0.00476568458011 0.23738703576511 126.904 > 33 34 I 0.58922402224943 0.00476568458011 0.23738703576511 126.904 > 33 35 I 0.08922402224943 0.50476568458011 0.23738703576511 126.904 > 33 36 I 0.58922402224943 0.50476568458011 0.23738703576511 126.904 > 33 37 I 0.41077597775057 0.25476568458011 0.26261296423489 126.904 > 37 38 I 0.91077597775057 0.25476568458011 0.26261296423489 126.904 > 37 39 I 0.41077597775057 0.75476568458011 0.26261296423489 126.904 > 37 40 I 0.91077597775057 0.75476568458011 0.26261296423489 126.904 > 37 41 I 0.41077597775057 0.49523431541989 0.76261296423489 126.904 > 41 42 I 0.91077597775057 0.49523431541989 0.76261296423489 126.904 > 41 43 I 0.41077597775057 0.99523431541989 0.76261296423489 126.904 > 41 44 I 0.91077597775057 0.99523431541989 0.76261296423489 126.904 > 41 45 I 0.08922402224943 0.24523431541989 0.73738703576511 126.904 > 45 46 I 0.58922402224943 0.24523431541989 0.73738703576511 126.904 > 45 47 I 0.08922402224943 0.74523431541989 0.73738703576511 126.904 > 45 48 I 0.58922402224943 0.74523431541989 0.73738703576511 126.904 > 45 49 I 0.16063094404094 0.41494739289478 0.02700727057662 126.904 > 49 50 I 0.66063094404094 0.41494739289478 0.02700727057662 126.904 > 49 51 I 0.16063094404094 0.91494739289478 0.02700727057662 126.904 > 49 52 I 0.66063094404094 0.91494739289478 0.02700727057662 126.904 > 49 53 I 0.33936905595906 0.16494739289478 0.47299272942338 126.904 > 53 54 I 0.83936905595906 0.16494739289478 0.47299272942338 126.904 > 53 55 I 0.33936905595906 0.66494739289478 0.47299272942338 126.904 > 53 56 I 0.83936905595906 0.66494739289478 0.47299272942338 126.904 > 53 57 I 0.33936905595906 0.08505260710522 0.97299272942338 126.904 > 57 58 I 0.83936905595906 0.08505260710522 0.97299272942338 126.904 > 57 59 I 0.33936905595906 0.58505260710522 0.97299272942338 126.904 > 57 60 I 0.83936905595906 0.58505260710522 0.97299272942338 126.904 > 57 61 I 0.16063094404094 0.33505260710522 0.52700727057662 126.904 > 61 62 I 0.66063094404094 0.33505260710522 0.52700727057662 126.904 > 61 63 I 0.16063094404094 0.83505260710522 0.52700727057662 126.904 > 61 64 I 0.66063094404094 0.83505260710522 0.52700727057662 126.904 > 61 65 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 65 66 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 65 67 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 65 68 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 65 69 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 69 70 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 69 71 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 69 72 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 69 73 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 73 74 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 73 75 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 73 76 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 73 77 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 77 78 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 77 79 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 77 80 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3946499 0.0000000 -0.6255990 0.0000000 7.1588239 0.0000000 -0.6255467 0.0000000 38.1582598 -------------------------- Born effective charges -------------------------- 1 K 1.3015120 0.3336137 -0.0131196 -0.0529331 1.1627296 0.0344548 0.0253022 0.1930241 1.3672739 2 K 1.3015120 -0.3336137 -0.0131196 0.0529331 1.1627296 -0.0344548 0.0253022 -0.1930241 1.3672739 3 K 1.3015120 0.3336137 -0.0131196 -0.0529331 1.1627296 0.0344548 0.0253022 0.1930241 1.3672739 4 K 1.3015120 -0.3336137 -0.0131196 0.0529331 1.1627296 -0.0344548 0.0253022 -0.1930241 1.3672739 5 I -1.1832636 -0.1016067 0.2331721 0.1934225 -0.8776341 -0.0963422 -0.1807797 -0.0379544 -1.8981174 6 I -1.1832636 0.1016067 0.2331721 -0.1934225 -0.8776341 0.0963422 -0.1807797 0.0379544 -1.8981174 7 I -1.1832636 -0.1016067 0.2331721 0.1934225 -0.8776341 -0.0963422 -0.1807797 -0.0379544 -1.8981174 8 I -1.1832636 0.1016067 0.2331721 -0.1934225 -0.8776341 0.0963422 -0.1807797 0.0379544 -1.8981174 9 I -0.2937992 -0.3781247 0.0152615 -0.3769745 -0.3724777 0.1553869 3.0618330 -0.3336451 0.0259758 10 I -0.2937992 0.3781247 0.0152615 0.3769745 -0.3724777 -0.1553869 3.0618330 0.3336451 0.0259758 11 I -0.2937992 -0.3781247 0.0152615 -0.3769745 -0.3724777 0.1553869 3.0618330 -0.3336451 0.0259758 12 I -0.2937992 0.3781247 0.0152615 0.3769745 -0.3724777 -0.1553869 3.0618330 0.3336451 0.0259758 13 I -0.9233696 -0.3694199 -0.3604770 0.3521052 -0.2668331 0.3054042 -0.1379565 0.0737205 0.8860273 14 I -0.9233696 0.3694199 -0.3604770 -0.3521052 -0.2668331 -0.3054042 -0.1379565 -0.0737205 0.8860273 15 I -0.9233696 -0.3694199 -0.3604770 0.3521052 -0.2668331 0.3054042 -0.1379565 0.0737205 0.8860273 16 I -0.9233696 0.3694199 -0.3604770 -0.3521052 -0.2668331 -0.3054042 -0.1379565 -0.0737205 0.8860273 17 Au 1.1426404 -0.1374759 0.2553297 0.3939176 0.6734002 0.2600077 -2.7769593 -0.6248723 1.8705289 18 Au 1.1426404 0.1374759 0.2553297 -0.3939176 0.6734002 -0.2600077 -2.7769593 0.6248723 1.8705289 19 Au 1.0552004 0.7115034 -0.0050037 0.6926187 0.0350302 -0.1043978 -2.7598386 -1.1994501 -2.6328481 20 Au 1.0552004 -0.7115034 -0.0050037 -0.6926187 0.0350302 0.1043978 -2.7598386 1.1994501 -2.6328481 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 5 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 301, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.554 ( 0.000 0.000 0.000) 0.000 0.646 ( 0.000 0.000 0.000) 0.000 0.753 ( 0.000 0.000 0.000) 0.000 0.791 ( 0.000 0.000 0.000) 0.000 0.908 ( 0.000 0.000 0.000) 0.000 0.922 ( 0.000 0.000 0.000) 0.000 0.994 ( 0.000 0.000 0.000) 0.000 1.007 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.269 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.373 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.692 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.301 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.328 ( 0.000 0.000 0.000) 0.000 2.352 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.490 ( 0.000 0.000 0.000) 0.000 2.516 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 4.939 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.729 ( 0.000 0.000 0.000) 0.000 5.732 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.217 ( 11.341 0.000 1.769) 11.478 0.240 ( 15.056 0.000 -2.961) 15.344 0.386 ( 15.357 0.000 9.579) 18.099 0.627 ( 6.703 0.000 1.223) 6.814 0.630 ( 2.263 0.000 -5.405) 5.860 0.735 ( 3.984 0.000 -7.807) 8.764 0.828 ( 1.090 0.000 3.383) 3.554 0.899 ( -0.923 0.000 -1.806) 2.028 0.954 ( 1.794 0.000 2.726) 3.263 0.990 ( 1.621 0.000 -3.288) 3.665 1.028 ( -1.414 0.000 -3.530) 3.803 1.028 ( 0.665 0.000 1.377) 1.529 1.107 ( -4.495 0.000 -0.604) 4.535 1.118 ( -4.562 0.000 -0.141) 4.564 1.171 ( -1.074 0.000 1.385) 1.753 1.198 ( -0.765 0.000 0.877) 1.163 1.257 ( 0.056 0.000 -2.542) 2.543 1.275 ( -1.859 0.000 -0.297) 1.883 1.324 ( -1.755 0.000 1.839) 2.542 1.371 ( -1.836 0.000 -1.518) 2.382 1.382 ( 0.415 0.000 1.735) 1.783 1.457 ( -2.392 0.000 2.982) 3.823 1.466 ( -4.126 0.000 -1.445) 4.372 1.560 ( 5.889 0.000 -2.571) 6.426 1.621 ( -2.167 0.000 -0.030) 2.167 1.646 ( 1.224 0.000 2.045) 2.383 1.755 ( 1.487 0.000 -0.269) 1.512 1.795 ( 0.426 0.000 2.072) 2.115 1.855 ( 2.723 0.000 -0.288) 2.738 1.864 ( 2.463 0.000 0.482) 2.510 1.876 ( 1.622 0.000 0.042) 1.622 1.896 ( 0.891 0.000 1.277) 1.557 1.954 ( 3.042 0.000 -0.317) 3.059 2.079 ( 0.300 0.000 1.433) 1.464 2.164 ( 0.981 0.000 -0.699) 1.205 2.228 ( -0.010 0.000 -1.172) 1.172 2.285 ( -0.049 0.000 -3.112) 3.113 2.329 ( 2.638 0.000 -4.167) 4.931 2.341 ( -0.333 0.000 -1.511) 1.548 2.356 ( -0.574 0.000 0.441) 0.724 2.368 ( 1.989 0.000 -2.211) 2.974 2.469 ( 6.752 0.000 -13.036) 14.681 2.472 ( -0.905 0.000 -1.850) 2.059 2.519 ( 3.722 0.000 -5.436) 6.588 2.628 ( -0.649 0.000 -1.871) 1.980 2.741 ( 0.729 0.000 0.219) 0.761 2.795 ( -1.422 0.000 3.390) 3.676 2.830 ( 0.434 0.000 1.501) 1.563 2.952 ( -0.630 0.000 12.017) 12.033 3.142 ( -0.699 0.000 5.300) 5.346 3.724 ( 2.658 0.000 0.998) 2.839 3.860 ( 2.067 0.000 1.349) 2.468 4.293 ( -0.333 0.000 -2.143) 2.169 4.420 ( -1.268 0.000 -2.150) 2.496 4.912 ( -0.340 0.000 -0.803) 0.872 4.931 ( -0.518 0.000 -0.971) 1.101 5.319 ( 0.441 0.000 0.081) 0.448 5.325 ( 0.415 0.000 -0.132) 0.436 5.734 ( 0.774 0.000 -0.671) 1.025 5.737 ( 0.508 0.000 -0.020) 0.509 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 10.100 0.000 2.229) 10.343 0.441 ( 11.382 0.000 -2.977) 11.765 0.623 ( 3.026 0.000 -3.699) 4.779 0.710 ( 10.746 0.000 6.729) 12.679 0.738 ( 5.805 0.000 -5.677) 8.120 0.770 ( 5.463 0.000 0.607) 5.496 0.862 ( -1.351 0.000 -0.486) 1.436 0.871 ( 0.831 0.000 1.622) 1.823 0.943 ( -1.999 0.000 -3.829) 4.320 0.977 ( 0.135 0.000 -2.164) 2.168 1.007 ( 0.250 0.000 -1.254) 1.279 1.012 ( -5.958 0.000 -1.763) 6.213 1.023 ( -2.472 0.000 -0.495) 2.521 1.035 ( -0.790 0.000 -0.403) 0.887 1.145 ( -2.967 0.000 -0.272) 2.979 1.188 ( -0.197 0.000 -0.763) 0.788 1.218 ( -2.975 0.000 0.382) 2.999 1.270 ( 0.117 0.000 1.534) 1.539 1.318 ( 0.771 0.000 -0.022) 0.772 1.333 ( -2.586 0.000 -2.488) 3.588 1.370 ( -1.875 0.000 0.312) 1.901 1.404 ( -0.292 0.000 1.894) 1.917 1.460 ( 0.103 0.000 1.845) 1.848 1.574 ( -2.101 0.000 0.383) 2.135 1.626 ( 3.361 0.000 -2.737) 4.334 1.700 ( 1.866 0.000 2.368) 3.015 1.761 ( 0.305 0.000 -1.512) 1.543 1.855 ( 2.457 0.000 3.979) 4.676 1.888 ( -0.544 0.000 0.478) 0.724 1.904 ( 1.764 0.000 -0.790) 1.932 1.926 ( 2.615 0.000 0.860) 2.753 1.932 ( 5.109 0.000 -0.411) 5.125 2.026 ( 4.090 0.000 0.699) 4.150 2.103 ( 2.107 0.000 -1.312) 2.482 2.177 ( 1.709 0.000 -1.251) 2.118 2.217 ( 0.540 0.000 -1.315) 1.421 2.269 ( 1.457 0.000 -1.765) 2.288 2.313 ( 0.068 0.000 -2.768) 2.769 2.327 ( 2.820 0.000 -5.398) 6.090 2.350 ( -0.780 0.000 0.523) 0.939 2.378 ( 1.350 0.000 -0.925) 1.636 2.426 ( -0.622 0.000 -3.922) 3.971 2.445 ( 1.778 0.000 -5.344) 5.632 2.528 ( 3.643 0.000 -5.153) 6.310 2.611 ( -0.205 0.000 0.304) 0.367 2.755 ( 1.038 0.000 -0.405) 1.114 2.784 ( -2.426 0.000 0.752) 2.540 2.831 ( -1.540 0.000 1.226) 1.969 3.107 ( 1.722 0.000 12.765) 12.880 3.199 ( -0.698 0.000 7.045) 7.079 3.803 ( 4.233 0.000 2.483) 4.907 3.924 ( 2.825 0.000 2.020) 3.473 4.255 ( -0.762 0.000 -2.854) 2.954 4.354 ( -2.458 0.000 -4.058) 4.745 4.891 ( -0.606 0.000 -1.377) 1.504 4.906 ( -0.652 0.000 -1.572) 1.702 5.330 ( 0.697 0.000 0.131) 0.709 5.333 ( 0.555 0.000 0.003) 0.555 5.742 ( 0.747 0.000 -0.266) 0.793 5.748 ( 0.769 0.000 -0.114) 0.778 ======================= Grid point 3 (4/54) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 4.853 0.000 -2.950) 5.680 0.601 ( 6.952 0.000 2.407) 7.357 0.656 ( 2.774 0.000 0.862) 2.904 0.769 ( -0.750 0.000 -2.387) 2.502 0.785 ( 2.116 0.000 -0.663) 2.217 0.836 ( -0.950 0.000 -2.202) 2.398 0.865 ( -3.784 0.000 2.442) 4.503 0.876 ( -0.667 0.000 -0.300) 0.731 0.922 ( 0.387 0.000 -3.313) 3.336 0.927 ( 2.089 0.000 3.112) 3.748 0.941 ( 0.589 0.000 -3.436) 3.486 0.955 ( -1.985 0.000 0.039) 1.985 1.005 ( -0.480 0.000 -1.937) 1.996 1.043 ( 1.905 0.000 -2.490) 3.135 1.102 ( 0.012 0.000 -0.419) 0.419 1.175 ( -2.331 0.000 1.321) 2.680 1.176 ( 0.365 0.000 -2.093) 2.125 1.210 ( -4.749 0.000 -2.290) 5.273 1.308 ( 0.727 0.000 2.772) 2.866 1.348 ( 1.529 0.000 1.258) 1.980 1.419 ( 0.423 0.000 1.188) 1.262 1.431 ( 3.306 0.000 2.812) 4.340 1.484 ( 0.201 0.000 0.916) 0.938 1.547 ( -1.778 0.000 0.585) 1.872 1.629 ( 0.843 0.000 -3.079) 3.192 1.745 ( 0.348 0.000 -0.962) 1.023 1.753 ( 0.757 0.000 1.917) 2.061 1.875 ( -0.824 0.000 0.292) 0.874 1.904 ( 0.662 0.000 -1.221) 1.389 1.951 ( 2.175 0.000 3.837) 4.410 1.969 ( 1.304 0.000 0.247) 1.328 2.012 ( 3.558 0.000 -0.080) 3.559 2.089 ( 2.091 0.000 0.427) 2.134 2.111 ( 0.702 0.000 -1.881) 2.008 2.189 ( 1.005 0.000 -1.331) 1.668 2.227 ( 1.804 0.000 -0.407) 1.849 2.300 ( 1.880 0.000 -2.493) 3.123 2.300 ( 3.118 0.000 -1.120) 3.313 2.316 ( 1.907 0.000 -3.098) 3.638 2.337 ( -1.294 0.000 0.214) 1.312 2.372 ( -1.750 0.000 -2.128) 2.756 2.396 ( 1.302 0.000 -0.435) 1.373 2.414 ( -0.784 0.000 -2.308) 2.438 2.533 ( 1.900 0.000 -2.813) 3.394 2.626 ( 1.496 0.000 0.244) 1.516 2.737 ( -2.762 0.000 -0.417) 2.793 2.769 ( 1.343 0.000 -0.879) 1.606 2.813 ( -2.092 0.000 1.501) 2.575 3.244 ( 1.174 0.000 7.336) 7.430 3.253 ( -0.364 0.000 4.430) 4.445 3.915 ( 4.302 0.000 4.041) 5.902 3.987 ( 2.037 0.000 1.407) 2.476 4.215 ( -0.807 0.000 -1.765) 1.941 4.255 ( -3.111 0.000 -4.939) 5.838 4.867 ( -0.527 0.000 -1.158) 1.272 4.881 ( -0.474 0.000 -1.149) 1.243 5.342 ( 0.417 0.000 0.045) 0.420 5.343 ( 0.538 0.000 0.090) 0.546 5.752 ( 0.515 0.000 -0.094) 0.523 5.758 ( 0.566 0.000 -0.148) 0.585 ======================= Grid point 4 (5/54) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.001 0.000 0.000) 0.001 0.678 ( 0.001 0.000 0.002) 0.002 0.706 ( 0.001 0.000 -0.000) 0.001 0.740 ( 0.001 0.000 0.002) 0.002 0.781 ( 0.000 0.000 -0.001) 0.001 0.824 ( 0.003 0.000 0.002) 0.004 0.839 ( -0.001 0.000 0.000) 0.001 0.866 ( -0.000 0.000 -0.003) 0.003 0.874 ( 0.000 0.000 0.001) 0.001 0.939 ( 0.000 0.000 -0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.001 0.000 0.000) 0.001 0.992 ( 0.001 0.000 0.000) 0.001 1.042 ( 0.001 0.000 -0.000) 0.001 1.102 ( -0.000 0.000 -0.000) 0.000 1.139 ( 0.000 0.000 0.000) 0.000 1.171 ( 0.001 0.000 0.000) 0.001 1.177 ( -0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 -0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.437 ( 0.000 0.000 -0.001) 0.001 1.483 ( 0.000 0.000 0.001) 0.001 1.489 ( 0.003 0.000 0.000) 0.003 1.525 ( -0.001 0.000 -0.001) 0.001 1.613 ( 0.001 0.000 0.002) 0.002 1.740 ( 0.001 0.000 -0.000) 0.001 1.775 ( 0.000 0.000 -0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.003 0.000 0.002) 0.004 1.978 ( 0.001 0.000 0.000) 0.001 1.999 ( 0.000 0.000 -0.000) 0.000 2.043 ( 0.000 0.000 -0.000) 0.001 2.101 ( 0.001 0.000 0.001) 0.001 2.107 ( 0.001 0.000 0.000) 0.001 2.189 ( 0.002 0.000 0.001) 0.002 2.252 ( 0.005 0.000 -0.000) 0.005 2.305 ( -0.001 0.000 0.001) 0.001 2.314 ( -0.005 0.000 0.007) 0.008 2.322 ( 0.020 0.000 -0.007) 0.021 2.332 ( -0.007 0.000 0.006) 0.009 2.360 ( 0.003 0.000 0.002) 0.004 2.371 ( 0.003 0.000 -0.005) 0.005 2.406 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.001 0.000 0.002) 0.002 2.779 ( 0.002 0.000 -0.002) 0.003 2.798 ( -0.001 0.000 0.001) 0.001 3.274 ( -0.000 0.000 -0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.013 ( -0.000 0.000 -0.000) 0.000 4.182 ( -0.000 0.000 0.000) 0.000 4.198 ( 0.000 0.000 0.000) 0.000 4.855 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 5.348 ( 0.001 0.000 0.000) 0.001 5.756 ( 0.001 0.000 0.000) 0.001 5.762 ( 0.001 0.000 0.000) 0.001 ======================= Grid point 9 (6/54) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.169 ( 0.000 7.649 0.000) 7.649 0.297 ( 0.000 12.918 0.000) 12.918 0.377 ( 0.000 16.440 0.000) 16.440 0.558 ( 0.000 -1.210 0.000) 1.210 0.702 ( 0.000 4.669 0.000) 4.669 0.749 ( 0.000 1.001 0.000) 1.001 0.810 ( 0.000 1.259 0.000) 1.259 0.887 ( 0.000 -1.701 0.000) 1.701 0.901 ( 0.000 -3.774 0.000) 3.774 0.989 ( 0.000 -1.303 0.000) 1.303 0.995 ( 0.000 -0.034 0.000) 0.034 1.022 ( 0.000 -1.388 0.000) 1.388 1.120 ( 0.000 -0.670 0.000) 0.670 1.133 ( 0.000 -3.130 0.000) 3.130 1.200 ( 0.000 0.817 0.000) 0.817 1.213 ( 0.000 0.726 0.000) 0.726 1.244 ( 0.000 -1.307 0.000) 1.307 1.318 ( 0.000 -0.164 0.000) 0.164 1.329 ( 0.000 1.306 0.000) 1.306 1.369 ( 0.000 -0.034 0.000) 0.034 1.382 ( 0.000 -1.250 0.000) 1.250 1.439 ( 0.000 0.122 0.000) 0.122 1.484 ( 0.000 -2.586 0.000) 2.586 1.485 ( 0.000 -1.341 0.000) 1.341 1.605 ( 0.000 -1.419 0.000) 1.419 1.637 ( 0.000 -0.824 0.000) 0.824 1.711 ( 0.000 1.864 0.000) 1.864 1.788 ( 0.000 0.452 0.000) 0.452 1.828 ( 0.000 -0.099 0.000) 0.099 1.850 ( 0.000 -0.977 0.000) 0.977 1.850 ( 0.000 1.166 0.000) 1.166 1.894 ( 0.000 0.146 0.000) 0.146 1.932 ( 0.000 -0.275 0.000) 0.275 1.949 ( 0.000 -0.562 0.000) 0.562 2.172 ( 0.000 1.092 0.000) 1.092 2.284 ( 0.000 -1.460 0.000) 1.460 2.322 ( 0.000 0.556 0.000) 0.556 2.332 ( 0.000 0.856 0.000) 0.856 2.337 ( 0.000 0.896 0.000) 0.896 2.362 ( 0.000 0.709 0.000) 0.709 2.413 ( 0.000 -0.610 0.000) 0.610 2.483 ( 0.000 -0.721 0.000) 0.721 2.509 ( 0.000 1.312 0.000) 1.312 2.521 ( 0.000 0.177 0.000) 0.177 2.649 ( 0.000 -0.654 0.000) 0.654 2.756 ( 0.000 -2.124 0.000) 2.124 2.759 ( 0.000 2.142 0.000) 2.142 2.818 ( 0.000 1.604 0.000) 1.604 2.882 ( 0.000 -1.054 0.000) 1.054 3.075 ( 0.000 -3.782 0.000) 3.782 3.740 ( 0.000 3.812 0.000) 3.812 3.862 ( 0.000 2.135 0.000) 2.135 4.293 ( 0.000 -1.115 0.000) 1.115 4.412 ( 0.000 -2.678 0.000) 2.678 4.922 ( 0.000 0.165 0.000) 0.165 4.937 ( 0.000 -0.153 0.000) 0.153 5.323 ( 0.000 0.124 0.000) 0.124 5.323 ( 0.000 0.165 0.000) 0.165 5.731 ( 0.000 0.209 0.000) 0.209 5.746 ( 0.000 -0.110 0.000) 0.110 ======================= Grid point 10 (7/54) ======================= q-point: ( 0.12 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 1.415 8.944 3.193) 9.602 0.334 ( 13.056 4.421 -0.425) 13.790 0.541 ( 10.650 10.658 3.441) 15.455 0.620 ( 5.428 -0.514 0.396) 5.467 0.681 ( 2.637 2.806 -5.273) 6.529 0.749 ( 3.444 2.407 -4.591) 6.223 0.831 ( 1.030 0.279 2.030) 2.293 0.857 ( -2.015 -3.829 -1.820) 4.694 0.925 ( 0.991 -1.967 0.562) 2.274 0.997 ( 0.872 -0.174 -0.899) 1.265 1.007 ( 0.191 -1.197 0.110) 1.217 1.024 ( 0.869 -0.927 -1.030) 1.636 1.079 ( -2.955 -1.671 -2.217) 4.055 1.139 ( -4.831 0.934 -0.108) 4.921 1.164 ( -0.030 -0.826 1.904) 2.076 1.202 ( -1.019 0.466 0.265) 1.151 1.228 ( -0.645 -1.157 -1.445) 1.960 1.307 ( -0.244 0.731 -0.429) 0.882 1.313 ( -3.926 -0.153 0.834) 4.016 1.355 ( -1.279 -1.273 -1.133) 2.131 1.374 ( 0.387 -0.389 2.216) 2.283 1.440 ( -1.276 -0.791 0.428) 1.561 1.465 ( -2.789 -0.172 1.067) 2.991 1.532 ( 4.667 -2.264 -1.670) 5.449 1.606 ( -0.137 -0.812 -0.187) 0.844 1.643 ( 0.999 -0.917 0.942) 1.651 1.753 ( 1.812 0.338 1.361) 2.292 1.804 ( 0.961 0.857 0.950) 1.600 1.841 ( 2.172 -0.606 0.279) 2.273 1.860 ( 2.201 -0.231 -0.227) 2.224 1.882 ( 0.311 -0.332 1.122) 1.211 1.899 ( 1.203 0.464 0.273) 1.318 1.950 ( 2.852 -0.371 -0.094) 2.878 2.009 ( 2.420 -2.906 2.051) 4.302 2.172 ( 0.557 0.907 -0.204) 1.084 2.251 ( -0.391 -0.086 -2.182) 2.219 2.308 ( -0.664 1.539 -0.938) 1.921 2.338 ( 2.006 0.837 -2.564) 3.362 2.349 ( 0.399 0.138 -1.358) 1.423 2.360 ( 1.873 -0.097 -3.479) 3.952 2.386 ( -1.387 1.494 0.214) 2.050 2.460 ( 3.682 -0.661 -8.972) 9.721 2.487 ( 0.302 1.135 -3.530) 3.720 2.526 ( 3.793 0.538 -5.680) 6.851 2.629 ( -0.422 0.251 -1.531) 1.608 2.750 ( 0.468 -0.148 -0.385) 0.624 2.778 ( -1.242 -0.713 2.771) 3.119 2.830 ( 0.108 -0.058 0.306) 0.329 2.952 ( 0.292 0.326 12.349) 12.357 3.110 ( -0.276 -2.723 6.531) 7.081 3.762 ( 1.833 3.203 1.007) 3.825 3.883 ( 1.480 1.683 1.327) 2.605 4.280 ( -0.098 -0.979 -2.290) 2.493 4.392 ( -0.995 -2.436 -2.108) 3.372 4.913 ( -0.334 0.133 -0.950) 1.016 4.928 ( -0.441 -0.233 -1.019) 1.134 5.322 ( 0.359 0.214 -0.249) 0.487 5.327 ( 0.345 0.167 0.066) 0.389 5.733 ( 0.341 0.099 -0.096) 0.367 5.741 ( 0.490 0.158 -0.685) 0.857 ======================= Grid point 11 (8/54) ======================= q-point: ( 0.25 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 6.529 1.589 3.936) 7.787 0.515 ( 9.248 3.371 -3.916) 10.593 0.663 ( 4.565 2.493 -3.088) 6.049 0.734 ( 6.640 -0.847 -1.473) 6.854 0.765 ( 6.884 3.178 -0.457) 7.596 0.786 ( 2.544 2.042 1.211) 3.480 0.811 ( -0.516 -3.200 0.042) 3.242 0.858 ( 0.728 -0.590 0.966) 1.346 0.920 ( -1.439 -2.331 -1.846) 3.303 0.950 ( -0.801 -0.856 -3.077) 3.292 0.978 ( -1.544 -1.611 -2.186) 3.124 1.026 ( -0.282 -0.857 -0.641) 1.107 1.040 ( -2.146 0.843 -1.640) 2.829 1.065 ( -1.828 3.007 -0.142) 3.522 1.148 ( -2.374 0.188 -0.084) 2.383 1.182 ( -2.264 -0.932 -1.038) 2.659 1.197 ( -1.095 -0.870 0.322) 1.435 1.273 ( -1.302 -1.619 0.698) 2.192 1.310 ( -0.469 1.255 -0.404) 1.399 1.338 ( 1.049 -0.231 0.120) 1.080 1.374 ( -2.533 0.516 -0.204) 2.593 1.412 ( -0.294 0.443 1.749) 1.828 1.452 ( -0.092 -0.312 1.258) 1.299 1.555 ( -0.806 -1.785 0.589) 2.045 1.631 ( 3.152 0.310 -1.635) 3.565 1.687 ( 2.299 -1.293 1.791) 3.188 1.774 ( 0.477 1.042 -1.443) 1.843 1.849 ( 1.918 -0.350 2.995) 3.574 1.874 ( -0.200 -1.281 -0.965) 1.616 1.890 ( 1.664 -0.699 1.194) 2.164 1.929 ( 4.865 0.018 0.467) 4.888 1.932 ( 2.027 0.161 0.462) 2.086 2.023 ( 4.332 -0.502 0.632) 4.407 2.056 ( 1.898 -2.485 -0.242) 3.136 2.188 ( 1.653 0.925 -0.916) 2.104 2.242 ( 1.496 0.835 -1.328) 2.167 2.288 ( 0.229 1.425 -1.444) 2.042 2.330 ( 2.405 1.380 -6.246) 6.834 2.338 ( 0.202 0.516 -1.759) 1.844 2.353 ( 0.828 -1.151 -1.017) 1.745 2.379 ( -0.117 1.955 0.045) 1.959 2.430 ( 2.019 -0.806 -5.849) 6.240 2.448 ( 0.160 1.145 -4.329) 4.480 2.531 ( 3.016 0.117 -4.614) 5.513 2.618 ( -0.008 0.782 0.357) 0.860 2.753 ( -0.675 -1.363 0.160) 1.530 2.773 ( -0.472 0.204 0.097) 0.524 2.825 ( -1.136 -0.470 0.766) 1.448 3.110 ( 1.513 0.348 12.380) 12.477 3.186 ( -0.387 -1.130 7.968) 8.057 3.824 ( 3.141 1.856 2.609) 4.485 3.932 ( 1.765 0.529 2.238) 2.900 4.245 ( -0.306 -0.678 -3.220) 3.305 4.333 ( -1.987 -1.835 -4.052) 4.872 4.892 ( -0.559 0.062 -1.492) 1.594 4.904 ( -0.582 -0.209 -1.620) 1.734 5.330 ( 0.628 0.079 0.029) 0.634 5.336 ( 0.556 0.154 0.076) 0.581 5.741 ( 0.591 -0.077 -0.129) 0.610 5.747 ( 0.635 -0.068 -0.236) 0.681 ======================= Grid point 12 (9/54) ======================= q-point: ( 0.38 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 4.724 -0.519 2.718) 5.475 0.580 ( 3.745 0.530 -1.110) 3.942 0.713 ( 2.913 2.586 -2.154) 4.451 0.747 ( -3.347 -2.167 0.771) 4.061 0.786 ( 2.123 -2.781 -2.069) 4.064 0.805 ( 1.244 0.969 -2.306) 2.794 0.825 ( -1.936 -2.588 -1.908) 3.753 0.887 ( 1.529 1.318 0.088) 2.020 0.911 ( 0.946 -1.484 -1.841) 2.547 0.944 ( 2.097 1.259 3.206) 4.033 0.964 ( 0.723 2.330 -0.782) 2.562 1.003 ( -0.298 0.904 -1.361) 1.661 1.009 ( -0.495 0.722 -1.354) 1.612 1.020 ( -0.404 0.212 -2.611) 2.650 1.093 ( -2.725 -1.178 -1.002) 3.133 1.120 ( -3.457 -1.621 0.271) 3.828 1.209 ( 0.366 0.191 -1.289) 1.354 1.221 ( -2.049 0.142 -1.212) 2.385 1.306 ( 0.312 0.148 1.951) 1.981 1.350 ( 0.349 0.034 1.132) 1.185 1.388 ( 0.880 -1.512 0.927) 1.980 1.446 ( 0.119 -1.346 1.369) 1.924 1.468 ( 1.718 1.040 1.137) 2.307 1.554 ( -0.740 -0.054 1.415) 1.597 1.655 ( 1.861 2.042 -1.349) 3.075 1.741 ( 1.592 -0.705 0.463) 1.801 1.762 ( 0.064 1.019 -0.078) 1.024 1.851 ( -0.800 -1.796 -0.463) 2.020 1.906 ( 0.901 0.124 0.126) 0.918 1.937 ( 2.214 -0.925 2.693) 3.607 1.968 ( 1.422 -0.101 0.425) 1.488 2.012 ( 3.199 0.012 0.812) 3.300 2.065 ( 0.174 -1.714 -0.963) 1.974 2.096 ( 2.886 -0.790 0.366) 3.014 2.203 ( 1.580 1.198 -1.603) 2.550 2.256 ( 1.255 1.602 -0.978) 2.258 2.304 ( 2.428 0.168 -2.007) 3.154 2.308 ( 1.809 0.450 -2.872) 3.424 2.320 ( -0.181 0.358 -0.726) 0.830 2.348 ( -0.072 -0.760 -1.804) 1.959 2.377 ( -0.116 3.057 -0.146) 3.062 2.402 ( -0.346 -0.758 -2.573) 2.705 2.416 ( 0.497 0.816 -1.811) 2.047 2.533 ( 1.579 -0.212 -2.465) 2.935 2.633 ( 1.258 0.688 0.225) 1.452 2.723 ( -2.174 -1.198 -0.136) 2.486 2.778 ( 1.052 0.713 -0.729) 1.465 2.811 ( -1.501 -0.115 1.030) 1.824 3.236 ( 0.816 -0.457 6.489) 6.556 3.252 ( -0.201 -0.294 5.287) 5.299 3.919 ( 3.282 0.395 4.117) 5.280 3.981 ( 1.030 -0.569 1.945) 2.273 4.209 ( -0.246 -0.413 -2.347) 2.396 4.244 ( -2.446 -0.950 -4.893) 5.552 4.867 ( -0.457 0.088 -1.197) 1.284 4.879 ( -0.418 -0.145 -1.162) 1.243 5.341 ( 0.541 0.044 0.054) 0.546 5.345 ( 0.387 0.112 0.070) 0.409 5.749 ( 0.459 -0.190 -0.072) 0.502 5.755 ( 0.435 -0.256 -0.130) 0.521 ======================= Grid point 13 (10/54) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.002 0.646 0.001) 0.646 0.650 ( 0.000 -1.033 -0.001) 1.033 0.714 ( -0.001 -1.621 0.004) 1.621 0.723 ( 0.003 0.678 -0.006) 0.678 0.758 ( -0.003 -2.126 0.005) 2.126 0.781 ( -0.000 -2.507 0.000) 2.507 0.850 ( 0.002 0.607 0.000) 0.607 0.898 ( -0.023 -0.167 0.033) 0.172 0.898 ( 0.023 1.742 -0.034) 1.742 0.967 ( 0.006 2.762 0.001) 2.762 0.974 ( -0.006 3.655 0.001) 3.655 0.988 ( 0.000 1.813 -0.001) 1.813 0.999 ( -0.000 0.183 0.001) 0.183 1.013 ( 0.001 -1.935 -0.001) 1.935 1.073 ( -0.020 -1.538 0.005) 1.538 1.075 ( 0.022 -4.265 -0.006) 4.265 1.171 ( -0.000 1.677 -0.000) 1.677 1.229 ( -0.000 0.332 0.001) 0.332 1.326 ( 0.001 -0.839 -0.001) 0.839 1.365 ( -0.000 -0.636 0.002) 0.636 1.410 ( 0.003 -1.652 0.001) 1.652 1.424 ( -0.001 -3.114 -0.002) 3.114 1.518 ( -0.001 1.713 -0.000) 1.713 1.545 ( 0.002 0.728 0.001) 0.728 1.666 ( 0.000 3.529 0.001) 3.529 1.747 ( 0.002 0.221 0.001) 0.221 1.775 ( 0.001 0.249 -0.000) 0.249 1.840 ( 0.001 -2.001 0.000) 2.001 1.912 ( 0.002 0.700 -0.001) 0.700 1.976 ( 0.000 -0.280 0.001) 0.280 1.988 ( 0.002 -0.756 0.000) 0.756 2.048 ( -0.009 0.629 -0.012) 0.629 2.049 ( 0.011 -2.397 0.012) 2.397 2.123 ( 0.000 -0.284 0.001) 0.284 2.208 ( 0.000 1.289 0.001) 1.289 2.266 ( 0.004 1.264 0.004) 1.264 2.303 ( 0.210 -1.279 -0.181) 1.308 2.303 ( -0.208 0.360 0.185) 0.455 2.326 ( 0.000 0.081 0.000) 0.081 2.357 ( 0.015 -1.183 -0.000) 1.183 2.366 ( -0.009 0.854 -0.003) 0.855 2.374 ( 0.005 3.497 -0.000) 3.497 2.415 ( 0.001 0.440 -0.001) 0.440 2.533 ( 0.000 -0.282 -0.000) 0.282 2.654 ( 0.001 0.265 0.000) 0.265 2.695 ( 0.001 -0.461 0.002) 0.461 2.786 ( 0.003 0.536 -0.002) 0.536 2.801 ( -0.001 0.199 0.001) 0.199 3.270 ( -0.000 -0.324 0.000) 0.324 3.286 ( -0.000 -0.633 0.000) 0.633 3.986 ( -0.000 -0.684 -0.000) 0.684 4.001 ( -0.000 -0.975 -0.000) 0.975 4.181 ( 0.000 -0.064 0.000) 0.064 4.194 ( 0.000 -0.335 0.000) 0.335 4.856 ( 0.000 0.134 0.000) 0.134 4.869 ( 0.000 -0.112 0.000) 0.112 5.347 ( -0.001 0.082 0.000) 0.082 5.349 ( 0.002 0.054 0.000) 0.054 5.753 ( 0.002 -0.226 0.000) 0.226 5.758 ( 0.000 -0.334 0.000) 0.334 ======================= Grid point 18 (11/54) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 0.000 7.181 0.000) 7.181 0.476 ( 0.000 -5.584 0.000) 5.584 0.555 ( 0.000 10.343 0.000) 10.343 0.694 ( 0.000 8.276 0.000) 8.276 0.759 ( 0.000 -0.330 0.000) 0.330 0.818 ( 0.000 4.370 0.000) 4.370 0.822 ( 0.000 -0.689 0.000) 0.689 0.848 ( 0.000 -1.178 0.000) 1.178 0.855 ( 0.000 2.459 0.000) 2.459 0.939 ( 0.000 -6.154 0.000) 6.154 0.965 ( 0.000 -1.264 0.000) 1.264 0.982 ( 0.000 -1.709 0.000) 1.709 1.068 ( 0.000 -1.516 0.000) 1.516 1.086 ( 0.000 -2.092 0.000) 2.092 1.216 ( 0.000 0.333 0.000) 0.333 1.223 ( 0.000 -0.582 0.000) 0.582 1.233 ( 0.000 1.372 0.000) 1.372 1.276 ( 0.000 -2.576 0.000) 2.576 1.356 ( 0.000 1.116 0.000) 1.116 1.373 ( 0.000 -0.163 0.000) 0.163 1.388 ( 0.000 1.552 0.000) 1.552 1.425 ( 0.000 -2.069 0.000) 2.069 1.440 ( 0.000 -0.219 0.000) 0.219 1.452 ( 0.000 -1.335 0.000) 1.335 1.589 ( 0.000 0.317 0.000) 0.317 1.612 ( 0.000 -1.396 0.000) 1.396 1.763 ( 0.000 2.610 0.000) 2.610 1.800 ( 0.000 0.654 0.000) 0.654 1.816 ( 0.000 -2.073 0.000) 2.073 1.817 ( 0.000 -0.782 0.000) 0.782 1.882 ( 0.000 1.430 0.000) 1.430 1.899 ( 0.000 0.056 0.000) 0.056 1.924 ( 0.000 -0.252 0.000) 0.252 1.933 ( 0.000 -0.796 0.000) 0.796 2.204 ( 0.000 1.725 0.000) 1.725 2.245 ( 0.000 -1.967 0.000) 1.967 2.334 ( 0.000 0.621 0.000) 0.621 2.347 ( 0.000 -0.328 0.000) 0.328 2.363 ( 0.000 1.654 0.000) 1.654 2.382 ( 0.000 0.563 0.000) 0.563 2.409 ( 0.000 0.788 0.000) 0.788 2.450 ( 0.000 -2.101 0.000) 2.101 2.532 ( 0.000 0.545 0.000) 0.545 2.532 ( 0.000 0.619 0.000) 0.619 2.650 ( 0.000 0.984 0.000) 0.984 2.696 ( 0.000 -2.931 0.000) 2.931 2.807 ( 0.000 2.085 0.000) 2.085 2.850 ( 0.000 -1.788 0.000) 1.788 2.877 ( 0.000 3.704 0.000) 3.704 2.974 ( 0.000 -4.903 0.000) 4.903 3.837 ( 0.000 4.275 0.000) 4.275 3.893 ( 0.000 -0.246 0.000) 0.246 4.283 ( 0.000 0.880 0.000) 0.880 4.338 ( 0.000 -3.582 0.000) 3.582 4.927 ( 0.000 0.255 0.000) 0.255 4.932 ( 0.000 -0.250 0.000) 0.250 5.326 ( 0.000 0.103 0.000) 0.103 5.326 ( 0.000 0.077 0.000) 0.077 5.737 ( 0.000 0.272 0.000) 0.272 5.742 ( 0.000 -0.211 0.000) 0.211 ======================= Grid point 19 (12/54) ======================= q-point: ( 0.12 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 10.434 5.216 -0.800) 11.693 0.505 ( -3.142 9.591 1.250) 10.170 0.552 ( 7.596 -3.719 -0.846) 8.500 0.701 ( -2.724 -4.810 0.288) 5.536 0.761 ( -0.573 3.840 -1.336) 4.106 0.796 ( 1.328 4.949 0.432) 5.142 0.828 ( 2.630 2.916 -1.632) 4.253 0.846 ( 1.495 1.684 0.038) 2.252 0.873 ( -0.050 -2.910 -1.638) 3.340 0.957 ( 1.014 -2.983 -1.089) 3.334 0.974 ( 1.287 -2.315 -3.040) 4.032 0.983 ( 1.367 -1.593 0.291) 2.119 1.076 ( 1.816 1.501 -0.291) 2.374 1.125 ( 1.714 -2.483 0.785) 3.118 1.163 ( -4.036 1.322 -0.378) 4.263 1.194 ( -2.499 -1.294 -0.665) 2.892 1.234 ( -0.642 1.562 0.201) 1.701 1.279 ( -1.949 -2.103 0.736) 2.960 1.325 ( -1.022 -0.059 -0.870) 1.343 1.327 ( -1.523 -0.606 -0.653) 1.764 1.388 ( 0.030 1.479 1.822) 2.346 1.420 ( -0.091 -1.240 0.091) 1.247 1.470 ( -0.690 0.655 1.258) 1.577 1.488 ( 2.001 -1.260 -0.338) 2.388 1.592 ( 1.333 -0.236 -0.790) 1.567 1.609 ( 0.936 -1.653 -0.139) 1.905 1.780 ( 1.453 1.914 0.716) 2.507 1.819 ( 1.732 -0.650 0.076) 1.851 1.830 ( 2.608 0.066 -0.052) 2.609 1.843 ( 0.281 -0.863 0.600) 1.088 1.885 ( 0.365 0.638 1.027) 1.263 1.900 ( 0.366 -0.500 0.542) 0.823 1.949 ( 2.723 0.552 0.108) 2.781 1.970 ( 2.883 -1.210 0.454) 3.160 2.199 ( 0.247 1.441 -0.281) 1.489 2.232 ( -0.180 -1.409 -0.801) 1.630 2.335 ( 0.380 0.550 -0.902) 1.123 2.342 ( -0.052 -0.128 -1.041) 1.050 2.360 ( 0.058 1.172 -0.967) 1.520 2.382 ( 3.001 0.691 -4.845) 5.741 2.395 ( 0.152 0.609 -2.131) 2.222 2.435 ( 2.066 -1.713 -5.382) 6.014 2.517 ( 0.982 1.347 -3.686) 4.046 2.534 ( 2.070 -0.087 -3.866) 4.386 2.647 ( -0.224 1.631 0.036) 1.646 2.701 ( -0.449 -3.017 1.266) 3.302 2.797 ( -0.146 1.352 -0.906) 1.634 2.822 ( -0.245 -0.812 -1.311) 1.562 2.977 ( 1.018 2.047 11.959) 12.175 3.039 ( 0.581 -3.348 9.420) 10.014 3.846 ( 0.426 3.919 1.089) 4.090 3.903 ( 0.284 -0.671 1.281) 1.474 4.273 ( 0.233 0.939 -2.295) 2.491 4.325 ( -0.259 -3.283 -2.116) 3.915 4.917 ( -0.333 0.210 -1.135) 1.201 4.922 ( -0.371 -0.261 -1.165) 1.250 5.327 ( 0.285 0.195 -0.147) 0.376 5.329 ( 0.310 0.002 -0.008) 0.311 5.737 ( 0.177 0.212 -0.151) 0.315 5.741 ( 0.268 -0.130 -0.412) 0.509 ======================= Grid point 20 (13/54) ======================= q-point: ( 0.25 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( -0.232 6.631 3.690) 7.592 0.588 ( 6.129 2.626 -3.661) 7.607 0.662 ( 0.587 -4.428 0.697) 4.521 0.681 ( 7.378 -3.650 -3.083) 8.790 0.741 ( 1.075 2.402 -1.388) 2.975 0.813 ( -1.616 -2.059 -2.346) 3.515 0.847 ( 1.101 -0.439 2.488) 2.755 0.861 ( 2.412 -1.029 -1.071) 2.833 0.881 ( 2.171 4.225 -2.143) 5.212 0.940 ( 0.070 -0.962 -3.689) 3.813 0.968 ( 1.932 0.815 -2.252) 3.077 0.998 ( 0.471 -1.574 -1.076) 1.964 1.068 ( -1.813 2.373 -0.358) 3.008 1.125 ( -1.708 0.517 -0.814) 1.961 1.137 ( 1.460 -0.088 -0.105) 1.467 1.163 ( -1.487 -0.662 -0.757) 1.795 1.183 ( -3.829 0.105 0.165) 3.834 1.222 ( -3.547 -2.634 -0.329) 4.431 1.331 ( 0.936 0.304 -0.111) 0.991 1.337 ( 0.855 0.134 0.683) 1.102 1.394 ( -1.701 1.276 0.776) 2.264 1.414 ( -0.960 -0.309 1.399) 1.724 1.464 ( -0.033 1.379 1.152) 1.797 1.506 ( 0.418 -2.308 1.173) 2.622 1.634 ( 3.662 0.168 -0.125) 3.668 1.651 ( 3.371 -1.506 0.814) 3.781 1.802 ( 0.286 1.498 -1.056) 1.855 1.835 ( -0.651 -1.328 -0.659) 1.619 1.857 ( 2.256 0.126 0.607) 2.340 1.870 ( 2.007 -0.957 1.081) 2.472 1.935 ( 3.379 0.351 1.760) 3.826 1.936 ( 1.647 0.189 1.428) 2.188 2.008 ( 3.703 -0.232 0.039) 3.710 2.020 ( 2.813 -1.090 -0.483) 3.056 2.215 ( 1.743 1.448 -0.293) 2.285 2.243 ( 1.937 -0.790 0.012) 2.092 2.315 ( -0.214 0.799 -2.450) 2.586 2.326 ( 0.159 -0.542 -2.760) 2.817 2.351 ( 0.901 0.817 -1.810) 2.181 2.374 ( -0.188 0.592 -1.944) 2.041 2.387 ( 3.228 0.275 -4.648) 5.666 2.418 ( 1.887 -0.923 -4.068) 4.579 2.487 ( 0.625 2.260 -4.271) 4.872 2.524 ( 1.690 -0.912 -3.911) 4.357 2.648 ( -0.054 1.951 0.580) 2.036 2.701 ( -0.841 -2.704 0.755) 2.931 2.791 ( 0.369 0.999 -0.548) 1.198 2.811 ( -0.285 -0.806 -0.108) 0.861 3.125 ( 0.963 1.073 11.404) 11.495 3.155 ( 0.279 -1.521 9.841) 9.962 3.878 ( 0.939 2.784 2.789) 4.051 3.928 ( 0.117 -1.308 2.718) 3.018 4.243 ( 0.255 0.863 -3.878) 3.981 4.283 ( -0.719 -2.417 -4.055) 4.775 4.894 ( -0.479 0.150 -1.666) 1.740 4.899 ( -0.480 -0.238 -1.699) 1.782 5.334 ( 0.556 0.202 0.015) 0.592 5.337 ( 0.528 -0.061 0.049) 0.534 5.741 ( 0.376 0.093 -0.113) 0.403 5.744 ( 0.404 -0.186 -0.209) 0.492 ======================= Grid point 21 (14/54) ======================= q-point: ( 0.38 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 1.846 2.274 4.659) 5.503 0.605 ( 1.052 0.269 0.684) 1.284 0.687 ( 0.768 -1.445 -1.208) 2.034 0.722 ( 3.083 -2.286 -4.942) 6.257 0.750 ( -0.086 -0.081 -0.872) 0.880 0.763 ( -1.522 -1.707 -1.957) 3.010 0.852 ( 1.697 2.282 -2.731) 3.943 0.885 ( 0.175 -0.861 -2.392) 2.548 0.911 ( 1.732 0.568 0.018) 1.823 0.937 ( 1.670 -1.824 1.555) 2.922 0.981 ( 2.292 0.301 -2.056) 3.094 0.996 ( 1.646 -0.869 -1.948) 2.694 1.057 ( -0.185 4.016 0.353) 4.036 1.075 ( -4.181 1.269 0.180) 4.373 1.092 ( -2.568 1.063 -0.170) 2.785 1.108 ( -3.000 1.475 -1.127) 3.528 1.177 ( 0.606 -3.031 -0.501) 3.132 1.187 ( 0.311 -2.747 -0.666) 2.844 1.324 ( -1.192 1.101 0.489) 1.695 1.343 ( -0.666 -0.689 0.642) 1.153 1.375 ( -0.414 0.687 0.050) 0.804 1.407 ( -1.260 -1.781 -0.213) 2.192 1.505 ( 1.990 1.823 2.410) 3.618 1.539 ( 0.737 -1.166 2.302) 2.684 1.696 ( 2.986 1.375 0.362) 3.307 1.720 ( 2.633 -1.037 0.648) 2.904 1.788 ( -0.066 1.164 -0.722) 1.371 1.814 ( -0.610 -1.378 -0.810) 1.711 1.910 ( 1.673 0.232 1.246) 2.099 1.919 ( 2.069 -0.644 1.679) 2.741 1.972 ( 1.177 0.688 0.619) 1.497 1.998 ( 1.308 -1.353 1.161) 2.211 2.051 ( 2.233 0.616 -0.696) 2.419 2.074 ( 2.867 -1.156 0.221) 3.099 2.237 ( 1.228 1.858 -1.139) 2.502 2.275 ( 1.301 -0.886 -1.234) 2.000 2.293 ( 0.100 0.109 -1.549) 1.556 2.304 ( 1.821 -0.277 -2.191) 2.863 2.342 ( -0.184 0.446 -1.398) 1.478 2.348 ( -0.485 0.189 -1.686) 1.765 2.390 ( 1.299 0.676 -2.118) 2.575 2.413 ( 1.131 -0.701 -1.940) 2.352 2.461 ( 0.426 3.243 -1.913) 3.789 2.515 ( 1.002 -1.560 -2.050) 2.764 2.656 ( 0.384 1.366 0.320) 1.454 2.690 ( -0.938 -1.649 0.276) 1.917 2.795 ( 0.550 0.720 -0.415) 0.997 2.807 ( -0.341 -0.360 0.186) 0.530 3.231 ( 0.310 0.134 6.055) 6.064 3.241 ( -0.112 -0.602 5.744) 5.777 3.935 ( 1.077 1.046 3.994) 4.267 3.961 ( -0.092 -1.200 3.158) 3.380 4.205 ( 0.220 0.228 -3.633) 3.647 4.220 ( -0.876 -1.037 -4.571) 4.768 4.870 ( -0.346 0.183 -1.235) 1.295 4.875 ( -0.333 -0.218 -1.206) 1.270 5.344 ( 0.495 0.143 0.050) 0.518 5.346 ( 0.394 -0.043 0.057) 0.400 5.746 ( 0.316 -0.026 -0.055) 0.322 5.749 ( 0.277 -0.249 -0.084) 0.381 ======================= Grid point 22 (15/54) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.002 2.590 0.009) 2.590 0.655 ( 0.000 1.434 -0.014) 1.434 0.676 ( 0.001 -2.619 0.009) 2.619 0.698 ( 0.007 -2.372 -0.009) 2.372 0.731 ( -0.014 0.053 0.012) 0.056 0.738 ( 0.009 -1.149 -0.004) 1.149 0.859 ( 0.001 0.342 0.001) 0.342 0.877 ( -0.000 -1.239 -0.000) 1.239 0.922 ( 0.002 0.852 -0.002) 0.852 0.952 ( -0.001 -2.101 0.003) 2.101 0.998 ( 0.013 -0.693 -0.006) 0.693 1.000 ( -0.012 -0.526 0.006) 0.526 1.032 ( 0.000 0.946 -0.000) 0.946 1.050 ( 0.000 -0.498 -0.001) 0.498 1.073 ( 0.004 4.941 0.003) 4.941 1.081 ( -0.003 4.516 -0.004) 4.516 1.174 ( 0.001 -1.911 -0.002) 1.911 1.189 ( 0.001 -3.364 0.003) 3.364 1.319 ( -0.000 0.720 -0.002) 0.720 1.347 ( 0.002 -1.218 0.004) 1.218 1.375 ( 0.003 -1.064 0.004) 1.064 1.378 ( -0.003 -1.059 -0.005) 1.059 1.548 ( -0.005 0.870 -0.002) 0.870 1.555 ( 0.006 0.159 0.004) 0.159 1.727 ( 0.000 1.604 -0.000) 1.604 1.743 ( 0.002 -0.353 0.001) 0.353 1.788 ( 0.003 0.649 0.003) 0.649 1.803 ( -0.000 -1.097 -0.002) 1.097 1.930 ( 0.003 1.025 -0.003) 1.025 1.956 ( -0.000 -1.240 0.002) 1.240 1.987 ( 0.004 0.491 0.001) 0.491 2.007 ( -0.001 -1.401 0.001) 1.401 2.071 ( 0.003 1.338 -0.000) 1.338 2.102 ( -0.001 -1.398 0.001) 1.398 2.238 ( -0.001 1.384 0.000) 1.384 2.269 ( 0.012 -1.556 0.003) 1.556 2.292 ( -0.003 1.210 0.001) 1.210 2.323 ( -0.119 0.863 0.040) 0.872 2.325 ( 0.120 -1.644 -0.039) 1.649 2.331 ( 0.004 0.088 -0.001) 0.088 2.388 ( 0.003 1.339 0.002) 1.339 2.413 ( 0.001 -0.682 -0.001) 0.682 2.457 ( 0.004 3.422 -0.001) 3.422 2.514 ( 0.000 -1.662 0.000) 1.662 2.664 ( 0.003 0.664 -0.000) 0.664 2.681 ( -0.000 -0.785 0.003) 0.785 2.798 ( 0.005 0.482 -0.003) 0.482 2.804 ( -0.002 -0.013 0.002) 0.013 3.265 ( 0.000 -0.058 0.000) 0.058 3.271 ( -0.000 -0.584 0.000) 0.584 3.974 ( 0.000 -0.252 -0.000) 0.252 3.980 ( -0.000 -0.773 0.000) 0.773 4.181 ( 0.000 0.093 0.000) 0.093 4.185 ( 0.000 -0.345 -0.000) 0.345 4.860 ( 0.000 0.219 0.000) 0.219 4.865 ( 0.000 -0.209 0.000) 0.209 5.349 ( -0.005 0.077 -0.000) 0.077 5.350 ( 0.006 0.012 0.000) 0.013 5.749 ( 0.004 -0.086 -0.000) 0.086 5.751 ( -0.002 -0.259 0.000) 0.259 ======================= Grid point 45 (16/54) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.137 ( 0.264 0.000 6.871) 6.876 0.209 ( -1.693 0.000 9.255) 9.408 0.435 ( -4.095 0.000 16.671) 17.167 0.537 ( -0.484 0.000 -5.588) 5.609 0.589 ( -0.281 0.000 1.393) 1.421 0.648 ( -3.045 0.000 -5.091) 5.932 0.857 ( 0.268 0.000 3.129) 3.141 0.882 ( -1.094 0.000 -2.176) 2.435 0.932 ( -1.126 0.000 -5.772) 5.881 0.949 ( 1.054 0.000 0.225) 1.078 0.986 ( 1.298 0.000 -2.691) 2.987 1.036 ( 0.301 0.000 1.721) 1.747 1.127 ( 0.593 0.000 0.787) 0.986 1.157 ( 0.544 0.000 -0.247) 0.597 1.206 ( 0.478 0.000 0.653) 0.809 1.213 ( 1.307 0.000 -0.468) 1.388 1.247 ( -3.877 0.000 0.283) 3.888 1.318 ( -1.509 0.000 -0.579) 1.617 1.357 ( 0.730 0.000 0.469) 0.868 1.375 ( -2.342 0.000 -3.971) 4.610 1.377 ( 2.025 0.000 1.935) 2.801 1.425 ( 4.417 0.000 -2.297) 4.978 1.491 ( -1.217 0.000 -1.824) 2.193 1.501 ( -1.937 0.000 -3.031) 3.597 1.633 ( 0.218 0.000 0.566) 0.607 1.645 ( 1.248 0.000 0.822) 1.494 1.761 ( -1.337 0.000 1.480) 1.994 1.800 ( 1.204 0.000 -1.773) 2.143 1.819 ( 0.925 0.000 3.098) 3.233 1.860 ( -0.392 0.000 -0.311) 0.501 1.861 ( 0.225 0.000 1.476) 1.493 1.886 ( 0.773 0.000 0.983) 1.251 1.911 ( -0.087 0.000 -1.908) 1.910 1.961 ( 2.736 0.000 -3.667) 4.575 2.157 ( -0.957 0.000 -2.787) 2.947 2.182 ( 1.582 0.000 -2.261) 2.759 2.216 ( -0.414 0.000 -1.375) 1.436 2.302 ( -0.164 0.000 -1.104) 1.116 2.322 ( -0.224 0.000 -3.069) 3.077 2.360 ( -0.591 0.000 0.694) 0.912 2.364 ( 2.638 0.000 -8.371) 8.777 2.379 ( -0.840 0.000 0.126) 0.849 2.427 ( -1.033 0.000 0.304) 1.077 2.457 ( 0.453 0.000 -2.173) 2.220 2.639 ( -1.018 0.000 1.699) 1.980 2.727 ( 0.533 0.000 -1.094) 1.217 2.861 ( -0.355 0.000 1.324) 1.370 2.863 ( -1.646 0.000 1.985) 2.578 3.096 ( 0.004 0.000 11.604) 11.604 3.218 ( 0.105 0.000 6.466) 6.467 3.724 ( -0.205 0.000 2.944) 2.951 3.857 ( 0.263 0.000 1.385) 1.410 4.268 ( -0.074 0.000 -2.424) 2.425 4.398 ( -0.291 0.000 -4.040) 4.051 4.905 ( -0.119 0.000 -1.024) 1.031 4.918 ( 0.052 0.000 -1.760) 1.760 5.317 ( -0.025 0.000 0.184) 0.185 5.325 ( -0.214 0.000 -0.128) 0.250 5.731 ( 0.038 0.000 -0.058) 0.069 5.732 ( -0.328 0.000 -0.111) 0.346 ======================= Grid point 46 (17/54) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 8.270 0.000 5.935) 10.179 0.322 ( 4.177 0.000 5.249) 6.708 0.508 ( 4.971 0.000 -2.582) 5.601 0.566 ( 4.202 0.000 -6.899) 8.078 0.652 ( 6.069 0.000 11.843) 13.308 0.695 ( 4.831 0.000 5.000) 6.953 0.852 ( -0.135 0.000 -3.944) 3.946 0.854 ( 0.294 0.000 -1.826) 1.850 0.907 ( 2.394 0.000 0.189) 2.401 0.953 ( 0.275 0.000 -2.327) 2.343 0.984 ( -0.375 0.000 0.279) 0.468 1.023 ( -1.447 0.000 -3.074) 3.398 1.112 ( -4.258 0.000 -0.097) 4.259 1.124 ( -4.241 0.000 1.115) 4.385 1.191 ( -1.691 0.000 -2.518) 3.033 1.202 ( -1.776 0.000 0.687) 1.904 1.212 ( 0.582 0.000 -0.272) 0.642 1.288 ( 0.077 0.000 0.214) 0.227 1.323 ( -0.179 0.000 -0.268) 0.322 1.345 ( -2.388 0.000 0.063) 2.389 1.410 ( -3.417 0.000 -2.541) 4.258 1.422 ( 1.003 0.000 1.260) 1.611 1.462 ( -0.129 0.000 -0.525) 0.541 1.508 ( 4.962 0.000 -1.611) 5.217 1.624 ( -1.774 0.000 0.177) 1.783 1.684 ( 2.071 0.000 0.855) 2.241 1.762 ( -0.351 0.000 0.780) 0.855 1.834 ( 4.347 0.000 -0.787) 4.418 1.857 ( 1.330 0.000 0.266) 1.357 1.884 ( 1.805 0.000 2.165) 2.819 1.890 ( 1.916 0.000 -1.072) 2.195 1.899 ( 0.169 0.000 0.909) 0.925 1.941 ( 4.505 0.000 -0.296) 4.515 1.974 ( 4.217 0.000 -3.901) 5.744 2.138 ( 1.279 0.000 -0.950) 1.593 2.196 ( -0.058 0.000 -1.476) 1.477 2.205 ( 2.066 0.000 -0.503) 2.126 2.260 ( 0.471 0.000 -6.578) 6.594 2.290 ( -0.307 0.000 -0.247) 0.394 2.350 ( 2.276 0.000 -3.544) 4.212 2.357 ( -0.083 0.000 0.053) 0.098 2.373 ( -0.285 0.000 -0.082) 0.296 2.425 ( -0.182 0.000 0.500) 0.533 2.452 ( 0.826 0.000 -1.130) 1.400 2.640 ( -1.165 0.000 2.184) 2.476 2.728 ( 1.003 0.000 -1.311) 1.651 2.839 ( -2.479 0.000 0.662) 2.566 2.868 ( -0.578 0.000 1.264) 1.390 3.217 ( 0.564 0.000 8.871) 8.889 3.268 ( -0.359 0.000 3.060) 3.081 3.785 ( 2.415 0.000 4.654) 5.243 3.885 ( 2.374 0.000 -1.027) 2.587 4.251 ( -0.530 0.000 0.560) 0.771 4.332 ( -1.342 0.000 -5.354) 5.520 4.889 ( -0.547 0.000 -0.781) 0.953 4.899 ( -0.359 0.000 -1.232) 1.283 5.322 ( 0.416 0.000 0.221) 0.471 5.325 ( 0.323 0.000 -0.031) 0.324 5.732 ( 0.338 0.000 0.040) 0.340 5.736 ( 0.486 0.000 -0.035) 0.487 ======================= Grid point 47 (18/54) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 6.396 0.000 -0.467) 6.413 0.509 ( 8.165 0.000 5.131) 9.644 0.611 ( 6.725 0.000 -3.912) 7.780 0.611 ( 4.287 0.000 4.325) 6.089 0.823 ( 5.293 0.000 -1.868) 5.613 0.830 ( 3.255 0.000 -2.431) 4.062 0.843 ( -0.055 0.000 2.505) 2.505 0.850 ( 1.524 0.000 4.903) 5.134 0.907 ( -1.936 0.000 -3.403) 3.915 0.952 ( -2.266 0.000 -1.135) 2.534 0.965 ( 3.383 0.000 -0.682) 3.451 0.978 ( -2.162 0.000 4.101) 4.635 1.019 ( -4.261 0.000 0.361) 4.276 1.061 ( -4.503 0.000 2.351) 5.080 1.139 ( -0.204 0.000 -2.663) 2.670 1.154 ( -3.812 0.000 1.040) 3.952 1.234 ( -1.183 0.000 1.123) 1.631 1.263 ( -4.430 0.000 -2.615) 5.144 1.318 ( 0.697 0.000 0.463) 0.836 1.319 ( 0.657 0.000 1.349) 1.501 1.400 ( 2.751 0.000 1.351) 3.065 1.434 ( -0.116 0.000 0.346) 0.365 1.475 ( 1.039 0.000 -0.229) 1.064 1.551 ( 2.575 0.000 -2.817) 3.817 1.589 ( -1.742 0.000 -0.129) 1.747 1.719 ( 1.606 0.000 -0.647) 1.732 1.764 ( -0.139 0.000 0.606) 0.622 1.882 ( -0.005 0.000 -1.206) 1.206 1.883 ( 1.128 0.000 0.168) 1.140 1.921 ( 5.675 0.000 -0.692) 5.717 1.934 ( 3.178 0.000 -0.650) 3.244 1.944 ( 2.235 0.000 0.775) 2.365 2.018 ( 4.911 0.000 -1.177) 5.050 2.034 ( 4.313 0.000 -0.308) 4.324 2.173 ( 1.410 0.000 2.283) 2.684 2.189 ( 1.386 0.000 -1.237) 1.858 2.223 ( 1.678 0.000 -3.631) 4.000 2.242 ( 2.508 0.000 0.430) 2.545 2.288 ( -0.017 0.000 0.951) 0.951 2.352 ( 0.756 0.000 -1.405) 1.596 2.366 ( 1.187 0.000 0.081) 1.190 2.367 ( -0.028 0.000 -0.573) 0.574 2.424 ( -0.633 0.000 0.392) 0.745 2.463 ( 1.603 0.000 -0.578) 1.704 2.650 ( -0.718 0.000 2.821) 2.911 2.732 ( 1.237 0.000 -1.600) 2.023 2.800 ( -3.080 0.000 1.233) 3.317 2.865 ( -1.496 0.000 1.390) 2.042 3.269 ( -0.041 0.000 -2.086) 2.087 3.284 ( 0.320 0.000 1.819) 1.847 3.892 ( 3.833 0.000 4.148) 5.648 3.910 ( 3.794 0.000 -4.143) 5.618 4.249 ( -2.149 0.000 -3.856) 4.414 4.260 ( -1.672 0.000 4.146) 4.471 4.873 ( -0.798 0.000 0.181) 0.818 4.883 ( -0.535 0.000 -0.099) 0.544 5.333 ( 0.570 0.000 -0.046) 0.572 5.334 ( 0.621 0.000 0.233) 0.663 5.742 ( 0.613 0.000 0.072) 0.617 5.747 ( 0.708 0.000 0.102) 0.715 ======================= Grid point 48 (19/54) ======================= q-point: ( 0.38 0.00 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 4.999 0.000 0.593) 5.034 0.659 ( 4.441 0.000 -0.875) 4.526 0.672 ( 2.687 0.000 0.444) 2.723 0.695 ( 0.016 0.000 1.538) 1.538 0.809 ( -0.176 0.000 -1.237) 1.250 0.820 ( -2.233 0.000 1.698) 2.805 0.848 ( 0.568 0.000 -1.635) 1.731 0.870 ( 2.392 0.000 -0.853) 2.539 0.930 ( -2.264 0.000 4.956) 5.448 0.945 ( 0.652 0.000 2.146) 2.243 0.963 ( -1.620 0.000 2.795) 3.230 0.988 ( -1.575 0.000 0.048) 1.576 1.032 ( 1.316 0.000 2.399) 2.736 1.045 ( -1.142 0.000 4.482) 4.625 1.119 ( -1.840 0.000 1.554) 2.408 1.132 ( 1.375 0.000 -1.563) 2.082 1.167 ( -2.194 0.000 -1.418) 2.612 1.216 ( -2.068 0.000 2.441) 3.199 1.331 ( -0.245 0.000 -1.367) 1.389 1.347 ( 1.129 0.000 -0.784) 1.374 1.439 ( 0.220 0.000 -0.566) 0.607 1.457 ( 2.616 0.000 -0.436) 2.652 1.468 ( 0.231 0.000 -2.191) 2.203 1.530 ( -1.056 0.000 -2.769) 2.963 1.594 ( 1.806 0.000 1.114) 2.122 1.737 ( 1.062 0.000 0.305) 1.105 1.764 ( -0.095 0.000 -0.540) 0.548 1.865 ( -0.105 0.000 -1.442) 1.446 1.903 ( 0.597 0.000 1.253) 1.388 1.977 ( 0.917 0.000 0.415) 1.006 1.977 ( 1.850 0.000 -0.519) 1.921 2.000 ( 3.982 0.000 -0.868) 4.076 2.073 ( 2.864 0.000 -1.344) 3.164 2.078 ( 1.892 0.000 -1.266) 2.276 2.210 ( -0.199 0.000 2.505) 2.513 2.222 ( 2.027 0.000 -0.016) 2.027 2.245 ( 3.817 0.000 -0.457) 3.845 2.306 ( 1.688 0.000 3.935) 4.282 2.329 ( 2.795 0.000 1.973) 3.421 2.340 ( -1.231 0.000 0.277) 1.262 2.364 ( 0.355 0.000 -0.311) 0.472 2.393 ( 1.300 0.000 0.483) 1.387 2.413 ( -1.288 0.000 1.495) 1.973 2.494 ( 2.088 0.000 0.184) 2.096 2.675 ( -0.099 0.000 3.304) 3.306 2.739 ( 1.579 0.000 -1.486) 2.168 2.765 ( -3.463 0.000 3.085) 4.638 2.846 ( -2.221 0.000 1.104) 2.481 3.226 ( 0.731 0.000 -6.930) 6.968 3.264 ( -0.420 0.000 -5.373) 5.390 3.932 ( 4.010 0.000 -4.406) 5.957 3.969 ( 2.050 0.000 -1.071) 2.313 4.205 ( -0.973 0.000 2.200) 2.406 4.270 ( -2.778 0.000 4.743) 5.497 4.869 ( -0.584 0.000 1.416) 1.532 4.880 ( -0.338 0.000 1.025) 1.079 5.342 ( 0.438 0.000 -0.077) 0.445 5.346 ( 0.380 0.000 0.207) 0.433 5.753 ( 0.473 0.000 0.154) 0.497 5.760 ( 0.493 0.000 0.373) 0.618 ======================= Grid point 49 (20/54) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 2.288 0.000 2.612) 3.473 0.664 ( -1.593 0.000 -1.950) 2.518 0.667 ( -1.339 0.000 -0.425) 1.405 0.699 ( 1.305 0.000 0.727) 1.493 0.789 ( 1.210 0.000 -2.008) 2.345 0.834 ( 0.213 0.000 -0.054) 0.219 0.892 ( 0.826 0.000 1.712) 1.901 0.904 ( -1.804 0.000 2.971) 3.476 0.925 ( 1.953 0.000 1.682) 2.577 0.945 ( -1.207 0.000 0.539) 1.322 0.979 ( -3.483 0.000 3.136) 4.687 0.982 ( -0.613 0.000 4.670) 4.711 1.064 ( 0.285 0.000 1.270) 1.301 1.083 ( -1.009 0.000 4.262) 4.380 1.120 ( 0.536 0.000 1.627) 1.713 1.149 ( 3.352 0.000 1.053) 3.513 1.185 ( 1.809 0.000 1.145) 2.141 1.196 ( -3.852 0.000 1.408) 4.102 1.283 ( -1.131 0.000 -4.032) 4.188 1.325 ( 0.054 0.000 -3.213) 3.214 1.422 ( -0.652 0.000 -0.644) 0.917 1.442 ( -2.286 0.000 -3.838) 4.467 1.453 ( 0.863 0.000 -3.712) 3.811 1.504 ( 1.649 0.000 -1.774) 2.422 1.651 ( 1.805 0.000 2.654) 3.210 1.744 ( -0.565 0.000 -1.919) 2.000 1.769 ( 0.037 0.000 3.417) 3.418 1.855 ( 0.584 0.000 -0.946) 1.112 1.928 ( 0.105 0.000 1.946) 1.949 1.959 ( -2.341 0.000 -1.514) 2.788 1.985 ( -0.364 0.000 -0.021) 0.364 2.031 ( 0.792 0.000 -0.977) 1.258 2.090 ( 0.315 0.000 -0.990) 1.039 2.102 ( 1.700 0.000 -0.400) 1.747 2.222 ( -0.682 0.000 1.347) 1.510 2.239 ( 0.245 0.000 -0.443) 0.506 2.310 ( 2.161 0.000 0.840) 2.318 2.329 ( -0.586 0.000 0.990) 1.150 2.344 ( -0.724 0.000 -0.892) 1.149 2.374 ( -0.691 0.000 4.795) 4.844 2.388 ( 1.435 0.000 3.087) 3.405 2.407 ( 0.191 0.000 -0.036) 0.194 2.468 ( 1.617 0.000 7.171) 7.351 2.533 ( 1.720 0.000 0.796) 1.895 2.708 ( -1.307 0.000 4.035) 4.241 2.747 ( -2.599 0.000 3.710) 4.530 2.761 ( 1.853 0.000 0.251) 1.870 2.816 ( -2.037 0.000 0.529) 2.104 3.155 ( 1.439 0.000 -9.543) 9.651 3.160 ( -1.502 0.000 -10.580) 10.686 3.939 ( -2.354 0.000 -2.426) 3.380 3.949 ( 2.244 0.000 -3.005) 3.750 4.260 ( 2.240 0.000 4.227) 4.784 4.269 ( -2.179 0.000 3.706) 4.299 4.882 ( -0.125 0.000 1.880) 1.884 4.892 ( 0.108 0.000 1.456) 1.460 5.345 ( 0.030 0.000 0.012) 0.032 5.349 ( -0.200 0.000 0.084) 0.217 5.760 ( -0.001 0.000 0.432) 0.432 5.768 ( -0.163 0.000 0.459) 0.487 ======================= Grid point 50 (21/54) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -7.677 0.000 -0.809) 7.719 0.647 ( -3.293 0.000 2.298) 4.016 0.674 ( 0.003 0.000 4.016) 4.016 0.741 ( 4.314 0.000 -0.993) 4.426 0.796 ( -3.385 0.000 -5.533) 6.486 0.829 ( 0.582 0.000 -0.021) 0.582 0.873 ( -0.543 0.000 1.577) 1.668 0.877 ( -4.523 0.000 1.192) 4.677 0.955 ( 0.752 0.000 1.690) 1.849 0.962 ( 0.573 0.000 2.442) 2.508 0.977 ( 1.491 0.000 0.583) 1.601 1.024 ( -1.353 0.000 5.435) 5.601 1.073 ( -3.342 0.000 1.278) 3.578 1.086 ( 0.127 0.000 0.585) 0.598 1.122 ( -2.661 0.000 0.101) 2.663 1.161 ( 1.985 0.000 0.762) 2.126 1.198 ( -1.213 0.000 -1.726) 2.110 1.250 ( 1.421 0.000 -0.251) 1.443 1.266 ( 6.507 0.000 1.926) 6.786 1.313 ( 1.023 0.000 -1.607) 1.905 1.366 ( -1.755 0.000 -1.812) 2.523 1.401 ( -1.202 0.000 -0.390) 1.264 1.421 ( 0.190 0.000 -2.976) 2.982 1.517 ( 2.416 0.000 -2.228) 3.287 1.691 ( -0.507 0.000 2.217) 2.274 1.700 ( -1.658 0.000 -2.500) 3.000 1.805 ( -0.584 0.000 3.322) 3.373 1.863 ( 1.098 0.000 -0.849) 1.387 1.889 ( -4.017 0.000 0.189) 4.022 1.943 ( -1.098 0.000 1.732) 2.051 1.960 ( -2.000 0.000 -0.863) 2.178 2.007 ( -2.729 0.000 -0.712) 2.820 2.058 ( -2.044 0.000 -1.339) 2.444 2.101 ( -0.627 0.000 -2.310) 2.394 2.216 ( -1.335 0.000 0.782) 1.547 2.236 ( -0.306 0.000 0.481) 0.570 2.311 ( -1.698 0.000 0.261) 1.718 2.327 ( 0.322 0.000 0.135) 0.349 2.350 ( 0.120 0.000 2.304) 2.308 2.396 ( -1.192 0.000 1.944) 2.280 2.397 ( -0.908 0.000 -0.752) 1.179 2.452 ( 0.938 0.000 2.950) 3.096 2.569 ( 1.754 0.000 0.311) 1.781 2.573 ( 1.596 0.000 6.514) 6.707 2.690 ( -5.298 0.000 4.112) 6.706 2.765 ( 0.423 0.000 2.175) 2.216 2.778 ( -1.496 0.000 0.500) 1.577 2.827 ( 1.494 0.000 5.017) 5.235 3.003 ( -2.764 0.000 -11.021) 11.362 3.089 ( 1.998 0.000 -7.516) 7.777 3.862 ( -4.273 0.000 -0.722) 4.334 3.936 ( -0.963 0.000 -1.536) 1.813 4.281 ( -0.176 0.000 2.276) 2.283 4.343 ( 2.981 0.000 2.372) 3.809 4.900 ( 0.202 0.000 1.228) 1.244 4.911 ( 0.499 0.000 0.897) 1.027 5.341 ( -0.661 0.000 -0.043) 0.662 5.344 ( -0.357 0.000 0.424) 0.555 5.763 ( -0.768 0.000 0.137) 0.781 5.763 ( -0.463 0.000 1.144) 1.234 ======================= Grid point 51 (22/54) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -10.500 0.000 -0.244) 10.503 0.550 ( -11.104 0.000 -1.627) 11.223 0.589 ( -12.803 0.000 3.929) 13.392 0.717 ( -2.210 0.000 2.874) 3.626 0.747 ( -6.857 0.000 -0.047) 6.857 0.817 ( -1.378 0.000 -2.032) 2.455 0.828 ( 5.805 0.000 -1.125) 5.913 0.909 ( -2.136 0.000 4.154) 4.671 0.963 ( -2.847 0.000 -2.494) 3.784 1.000 ( 2.657 0.000 -1.032) 2.851 1.025 ( 2.026 0.000 1.811) 2.718 1.037 ( -1.699 0.000 -0.250) 1.718 1.055 ( -0.550 0.000 1.175) 1.297 1.056 ( 1.820 0.000 1.650) 2.456 1.125 ( 0.885 0.000 -1.637) 1.861 1.165 ( 1.006 0.000 -1.060) 1.461 1.218 ( 3.937 0.000 0.286) 3.948 1.272 ( 0.633 0.000 1.669) 1.785 1.312 ( 0.375 0.000 -0.385) 0.538 1.351 ( 0.842 0.000 -0.421) 0.941 1.378 ( -1.476 0.000 0.149) 1.483 1.397 ( 5.357 0.000 1.516) 5.567 1.423 ( 1.282 0.000 2.708) 2.996 1.542 ( 3.724 0.000 -3.427) 5.061 1.644 ( -1.389 0.000 -2.275) 2.666 1.676 ( -3.622 0.000 1.651) 3.981 1.787 ( -3.184 0.000 -0.603) 3.241 1.856 ( -3.126 0.000 5.379) 6.222 1.857 ( 0.031 0.000 -2.886) 2.886 1.908 ( -2.875 0.000 -0.366) 2.899 1.920 ( -3.144 0.000 0.037) 3.144 1.939 ( -3.591 0.000 0.097) 3.592 2.003 ( -3.151 0.000 -0.625) 3.212 2.028 ( -2.913 0.000 -4.756) 5.577 2.193 ( -1.754 0.000 0.178) 1.763 2.238 ( -0.127 0.000 0.388) 0.408 2.304 ( -0.232 0.000 1.237) 1.259 2.335 ( 0.525 0.000 -0.260) 0.586 2.359 ( -1.109 0.000 -3.656) 3.820 2.368 ( -0.321 0.000 1.500) 1.534 2.375 ( -1.012 0.000 -1.626) 1.915 2.466 ( -0.355 0.000 -0.816) 0.890 2.578 ( 0.750 0.000 -5.447) 5.498 2.620 ( 1.261 0.000 -5.728) 5.865 2.640 ( -3.005 0.000 2.415) 3.855 2.756 ( -1.089 0.000 -0.289) 1.126 2.802 ( -0.396 0.000 5.108) 5.123 2.871 ( -3.212 0.000 -1.581) 3.580 2.943 ( 2.569 0.000 8.118) 8.515 3.081 ( 2.133 0.000 -0.597) 2.215 3.783 ( -4.314 0.000 0.183) 4.318 3.893 ( -2.544 0.000 -0.256) 2.556 4.299 ( 0.498 0.000 0.053) 0.500 4.404 ( 2.281 0.000 0.208) 2.291 4.912 ( 0.291 0.000 0.180) 0.342 4.925 ( 0.618 0.000 -0.049) 0.620 5.329 ( -0.709 0.000 0.015) 0.709 5.345 ( -0.323 0.000 0.767) 0.832 5.748 ( -0.825 0.000 -0.095) 0.831 5.771 ( -0.305 0.000 1.169) 1.209 ======================= Grid point 52 (23/54) ======================= q-point: (-0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( -11.024 0.000 1.599) 11.140 0.293 ( -14.464 0.000 1.807) 14.576 0.449 ( -14.134 0.000 12.798) 19.067 0.630 ( -6.393 0.000 1.484) 6.563 0.643 ( -3.676 0.000 -5.090) 6.279 0.797 ( -5.289 0.000 -5.925) 7.942 0.819 ( -0.084 0.000 3.218) 3.219 0.914 ( -0.541 0.000 1.764) 1.845 0.930 ( -0.067 0.000 0.809) 0.812 0.989 ( -0.514 0.000 -2.546) 2.597 1.010 ( -0.547 0.000 1.134) 1.259 1.012 ( -0.249 0.000 -2.692) 2.704 1.112 ( 0.667 0.000 -0.728) 0.987 1.114 ( 3.970 0.000 -0.516) 4.003 1.150 ( 4.067 0.000 2.807) 4.941 1.187 ( 1.157 0.000 0.157) 1.167 1.284 ( 2.809 0.000 -0.416) 2.840 1.313 ( 1.057 0.000 1.933) 2.203 1.325 ( -1.948 0.000 2.516) 3.182 1.351 ( 0.635 0.000 -1.120) 1.287 1.370 ( 1.956 0.000 -0.726) 2.086 1.456 ( 0.983 0.000 -2.287) 2.489 1.507 ( 2.351 0.000 0.212) 2.361 1.551 ( 1.701 0.000 -5.341) 5.605 1.623 ( 0.867 0.000 -0.396) 0.953 1.627 ( -2.440 0.000 1.962) 3.131 1.748 ( -1.532 0.000 4.673) 4.917 1.818 ( -0.130 0.000 -2.947) 2.950 1.829 ( -4.884 0.000 -0.260) 4.890 1.863 ( -1.781 0.000 0.242) 1.798 1.869 ( -1.352 0.000 2.646) 2.972 1.896 ( -2.733 0.000 1.423) 3.081 1.945 ( -2.045 0.000 -1.234) 2.388 1.957 ( -0.877 0.000 -0.669) 1.103 2.171 ( -0.888 0.000 0.352) 0.955 2.234 ( -0.270 0.000 -0.651) 0.705 2.262 ( -1.422 0.000 -8.907) 9.020 2.312 ( -0.204 0.000 -0.164) 0.262 2.336 ( 0.331 0.000 -1.023) 1.076 2.358 ( 0.063 0.000 0.186) 0.196 2.374 ( 0.177 0.000 0.036) 0.180 2.435 ( 0.053 0.000 -4.763) 4.764 2.494 ( -4.058 0.000 -6.410) 7.586 2.498 ( -0.424 0.000 -6.597) 6.610 2.637 ( -0.701 0.000 1.534) 1.687 2.735 ( -0.294 0.000 -0.994) 1.036 2.849 ( -0.922 0.000 4.857) 4.944 2.855 ( -1.678 0.000 3.327) 3.726 3.008 ( 0.184 0.000 3.286) 3.291 3.139 ( 1.219 0.000 5.387) 5.523 3.728 ( -2.752 0.000 1.418) 3.096 3.857 ( -1.821 0.000 1.011) 2.083 4.294 ( 0.195 0.000 -2.129) 2.138 4.423 ( 1.004 0.000 -1.862) 2.115 4.913 ( 0.183 0.000 -0.642) 0.668 4.930 ( 0.522 0.000 -1.191) 1.300 5.319 ( -0.451 0.000 0.122) 0.467 5.337 ( -0.618 0.000 -0.692) 0.928 5.736 ( -0.458 0.000 -0.085) 0.466 5.752 ( -1.124 0.000 -1.523) 1.893 ======================= Grid point 53 (24/54) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 0.330 7.578 4.146) 8.644 0.367 ( -3.378 10.111 4.922) 11.741 0.508 ( -1.008 7.444 11.063) 13.372 0.586 ( -0.004 0.131 -0.180) 0.223 0.612 ( -1.246 3.132 -1.410) 3.653 0.674 ( -2.667 4.686 -5.457) 7.671 0.838 ( -1.306 -2.291 -2.055) 3.343 0.859 ( 0.203 -0.915 1.431) 1.710 0.912 ( 0.678 -2.265 -1.079) 2.599 0.963 ( 0.503 1.206 -1.746) 2.180 0.970 ( 0.874 -1.495 -3.441) 3.852 1.013 ( 0.567 -2.037 1.315) 2.490 1.102 ( -1.372 -2.218 -0.343) 2.631 1.150 ( 1.645 -1.674 -0.131) 2.351 1.195 ( 1.076 0.410 -0.248) 1.178 1.219 ( -0.156 0.032 -0.151) 0.220 1.232 ( -2.878 -1.087 -0.527) 3.121 1.323 ( -0.851 -0.461 -0.361) 1.033 1.356 ( -1.033 -0.952 -1.755) 2.248 1.362 ( 0.378 0.304 -0.562) 0.743 1.384 ( 0.481 0.689 2.364) 2.509 1.423 ( 3.372 0.056 -1.934) 3.888 1.467 ( -1.739 -1.375 -0.398) 2.252 1.501 ( -0.427 -0.470 -1.832) 1.939 1.608 ( 0.216 -2.064 0.382) 2.110 1.631 ( 0.669 -1.161 0.510) 1.434 1.760 ( -0.764 0.214 1.459) 1.661 1.791 ( 1.129 -0.348 -1.572) 1.967 1.822 ( 0.145 -0.051 2.932) 2.936 1.862 ( -0.093 0.413 -0.067) 0.429 1.880 ( 0.091 1.008 0.172) 1.027 1.883 ( 0.553 -0.441 1.261) 1.446 1.910 ( -0.129 -0.066 -1.899) 1.905 1.952 ( 1.900 -0.716 -2.112) 2.930 2.165 ( -0.860 0.780 -2.655) 2.898 2.191 ( 2.080 0.907 -2.972) 3.739 2.241 ( -0.753 1.447 -3.119) 3.520 2.291 ( 0.514 -0.772 -1.830) 2.052 2.328 ( -0.335 0.305 -3.491) 3.520 2.356 ( 1.430 -0.329 -5.007) 5.217 2.360 ( -0.453 -0.073 -1.238) 1.320 2.402 ( 0.824 1.342 -1.040) 1.887 2.421 ( -1.420 -0.192 0.336) 1.472 2.463 ( 0.700 0.369 -2.702) 2.815 2.646 ( -1.154 0.736 2.026) 2.445 2.737 ( 0.437 0.786 -1.066) 1.394 2.835 ( -1.358 -2.194 1.698) 3.089 2.853 ( -0.533 -0.944 0.684) 1.282 3.098 ( 0.099 0.311 12.284) 12.288 3.198 ( 0.145 -1.659 7.828) 8.003 3.769 ( -0.193 3.778 2.889) 4.760 3.886 ( 0.235 2.293 1.649) 2.834 4.252 ( -0.124 -1.260 -2.708) 2.989 4.368 ( -0.237 -2.636 -3.963) 4.766 4.904 ( -0.090 -0.058 -1.242) 1.246 4.915 ( 0.001 -0.268 -1.774) 1.794 5.319 ( -0.058 0.224 0.110) 0.256 5.325 ( -0.116 0.057 -0.088) 0.157 5.732 ( -0.024 0.102 -0.018) 0.106 5.735 ( -0.215 0.146 -0.272) 0.375 ======================= Grid point 54 (25/54) ======================= q-point: ( 0.12 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 4.268 5.652 4.511) 8.397 0.389 ( 1.769 5.346 4.218) 7.036 0.539 ( 2.126 2.733 -4.988) 6.072 0.633 ( 3.567 3.210 0.152) 4.801 0.683 ( 4.527 2.827 4.446) 6.946 0.713 ( 6.754 3.375 5.443) 9.307 0.795 ( 0.054 -3.060 -2.200) 3.769 0.879 ( -0.166 0.345 -4.010) 4.028 0.891 ( 1.496 -0.778 1.277) 2.115 0.939 ( -1.201 -2.206 -0.361) 2.537 0.983 ( 1.174 -0.378 -1.740) 2.133 1.007 ( -0.590 -0.935 -2.808) 3.018 1.059 ( -3.447 -3.138 0.676) 4.711 1.141 ( -3.294 0.036 -0.248) 3.304 1.164 ( -0.832 -1.613 -1.799) 2.555 1.197 ( -0.884 -0.873 0.102) 1.247 1.219 ( -0.831 0.708 0.444) 1.179 1.294 ( 0.061 -0.814 -2.368) 2.504 1.317 ( -1.736 0.530 0.555) 1.898 1.346 ( -1.059 0.075 1.164) 1.575 1.413 ( -1.815 0.339 -1.306) 2.261 1.428 ( -0.028 0.428 1.796) 1.847 1.465 ( -0.847 0.422 -0.630) 1.137 1.506 ( 4.736 -0.330 -0.919) 4.835 1.607 ( -0.796 -1.396 0.171) 1.616 1.661 ( 2.191 -2.054 0.484) 3.042 1.764 ( 0.003 0.378 0.157) 0.409 1.822 ( 3.413 -0.674 -0.266) 3.489 1.864 ( 1.114 0.318 -0.532) 1.275 1.876 ( 2.124 -0.469 2.472) 3.293 1.890 ( -0.072 -0.719 0.133) 0.734 1.904 ( 1.624 0.904 0.083) 1.860 1.935 ( 4.431 -0.600 -0.582) 4.509 1.972 ( 3.712 -0.243 -2.502) 4.483 2.143 ( 1.406 0.586 -1.638) 2.236 2.203 ( 0.154 0.346 -2.150) 2.183 2.218 ( 2.179 1.099 -1.124) 2.687 2.257 ( 0.706 -0.067 -5.244) 5.291 2.303 ( 0.916 0.597 -1.807) 2.112 2.342 ( 1.927 -0.661 -2.623) 3.321 2.353 ( -0.475 0.148 0.331) 0.597 2.395 ( -0.262 1.647 -0.358) 1.706 2.418 ( -0.220 -0.584 0.031) 0.625 2.457 ( 1.276 0.319 -1.517) 2.008 2.648 ( -1.170 0.880 2.383) 2.797 2.737 ( 0.890 0.722 -1.194) 1.656 2.816 ( -2.250 -1.959 0.930) 3.125 2.854 ( -0.475 -1.272 0.806) 1.579 3.219 ( 0.386 0.225 8.503) 8.515 3.262 ( -0.222 -0.515 3.994) 4.033 3.822 ( 1.726 3.198 4.546) 5.820 3.913 ( 1.796 2.316 -0.416) 2.960 4.230 ( -0.423 -1.715 -0.045) 1.767 4.306 ( -1.116 -2.318 -5.229) 5.827 4.887 ( -0.487 -0.146 -0.920) 1.052 4.895 ( -0.319 -0.313 -1.245) 1.323 5.323 ( 0.299 0.107 0.131) 0.343 5.328 ( 0.410 0.149 0.019) 0.436 5.733 ( 0.257 0.068 0.008) 0.266 5.736 ( 0.433 0.043 -0.045) 0.438 ======================= Grid point 55 (26/54) ======================= q-point: ( 0.25 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 5.077 2.100 -2.447) 6.015 0.523 ( 5.569 1.501 5.647) 8.071 0.602 ( 5.638 1.751 0.764) 5.953 0.703 ( 3.595 4.300 0.138) 5.607 0.770 ( 0.942 -3.025 -0.823) 3.274 0.788 ( 2.697 -2.679 -1.175) 3.979 0.853 ( 1.052 0.015 4.070) 4.204 0.866 ( 1.749 0.778 -0.341) 1.944 0.888 ( -2.763 -2.134 -0.895) 3.604 0.937 ( 1.898 -1.276 -0.041) 2.287 0.964 ( -0.728 0.269 0.139) 0.788 0.986 ( 0.544 0.853 0.868) 1.333 1.014 ( -2.113 -0.760 1.283) 2.586 1.079 ( -3.698 1.766 1.014) 4.221 1.129 ( -1.363 -0.459 -1.985) 2.452 1.174 ( -2.679 0.807 1.420) 3.138 1.214 ( -1.411 -1.355 1.223) 2.307 1.246 ( -2.498 -1.973 -1.838) 3.675 1.314 ( -0.509 0.838 -0.063) 0.982 1.341 ( 0.701 0.799 0.055) 1.064 1.393 ( 0.470 -0.390 1.075) 1.237 1.449 ( 0.972 1.325 0.485) 1.713 1.456 ( -0.174 -1.196 -0.262) 1.237 1.551 ( 2.046 -0.249 -1.952) 2.839 1.604 ( 1.030 1.118 -0.165) 1.529 1.707 ( 2.434 -1.433 0.012) 2.824 1.762 ( 0.013 0.344 -0.120) 0.364 1.854 ( -0.000 -1.622 -0.536) 1.708 1.893 ( 1.722 0.114 0.170) 1.734 1.907 ( 2.963 -0.506 0.022) 3.006 1.942 ( 2.410 -0.063 0.603) 2.485 1.945 ( 4.215 0.646 -0.795) 4.337 2.013 ( 5.220 -0.732 -0.926) 5.351 2.025 ( 3.090 -0.736 -0.280) 3.188 2.169 ( 1.426 0.155 1.561) 2.120 2.197 ( 2.462 0.364 -2.263) 3.364 2.229 ( 1.504 0.802 -1.936) 2.579 2.259 ( 2.635 1.210 -0.296) 2.914 2.308 ( 0.907 0.705 -0.243) 1.174 2.337 ( -0.705 -0.067 0.069) 0.712 2.364 ( 1.834 -0.388 -1.359) 2.315 2.391 ( 0.139 1.585 -0.111) 1.595 2.412 ( -0.683 -0.662 0.538) 1.093 2.473 ( 1.785 0.490 -0.491) 1.915 2.658 ( -0.845 0.840 2.743) 2.990 2.741 ( 1.085 0.686 -1.211) 1.765 2.785 ( -2.618 -1.177 1.347) 3.171 2.850 ( -1.106 -1.267 1.006) 1.960 3.264 ( -0.108 -0.213 -0.952) 0.981 3.284 ( 0.109 -0.125 0.692) 0.712 3.911 ( 2.853 1.661 2.904) 4.397 3.932 ( 2.742 1.771 -2.870) 4.347 4.230 ( -1.676 -1.664 -3.227) 3.999 4.238 ( -1.325 -1.823 3.494) 4.158 4.872 ( -0.668 -0.097 0.115) 0.685 4.881 ( -0.480 -0.202 -0.006) 0.521 5.332 ( 0.580 0.038 0.071) 0.586 5.338 ( 0.575 0.133 0.081) 0.596 5.740 ( 0.514 -0.066 0.062) 0.522 5.746 ( 0.592 -0.083 0.103) 0.607 ======================= Grid point 56 (27/54) ======================= q-point: ( 0.38 0.20 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.519 ( 4.628 -0.272 -2.440) 5.239 0.647 ( 1.463 -0.806 1.684) 2.372 0.687 ( 2.610 -0.179 1.526) 3.028 0.718 ( -0.319 1.016 -1.511) 1.849 0.768 ( 0.435 -1.756 0.181) 1.818 0.803 ( -0.809 -0.420 2.762) 2.909 0.859 ( 1.216 -1.225 1.378) 2.209 0.881 ( 1.161 1.149 1.397) 2.150 0.927 ( -0.876 -0.192 1.212) 1.507 0.952 ( 1.616 0.675 0.854) 1.948 0.968 ( 1.244 -0.567 0.621) 1.502 1.015 ( -0.505 1.848 1.986) 2.759 1.022 ( -1.841 1.386 2.260) 3.227 1.045 ( -1.649 0.190 2.929) 3.367 1.090 ( -1.093 -1.291 1.273) 2.117 1.128 ( -3.198 -2.196 0.405) 3.901 1.174 ( -1.644 1.273 -0.816) 2.234 1.229 ( 0.163 0.214 1.681) 1.702 1.319 ( -0.052 -0.648 -0.860) 1.078 1.348 ( 0.288 -0.203 -1.737) 1.772 1.405 ( 1.132 -2.019 -0.122) 2.318 1.430 ( -1.331 -1.443 -1.002) 2.204 1.489 ( 2.539 1.152 -0.835) 2.910 1.538 ( -0.471 0.380 -2.777) 2.842 1.639 ( 2.353 2.954 0.214) 3.783 1.738 ( 1.429 -0.303 -0.259) 1.483 1.765 ( 0.188 0.406 0.035) 0.449 1.846 ( -0.348 -1.578 0.054) 1.617 1.905 ( 0.656 0.423 -0.464) 0.908 1.964 ( 2.014 -0.897 0.105) 2.207 1.977 ( 1.250 -0.080 0.191) 1.267 2.008 ( 3.526 0.691 -0.960) 3.719 2.045 ( 0.434 -1.837 -0.990) 2.132 2.081 ( 3.512 -0.290 -1.127) 3.700 2.217 ( 1.637 0.623 1.740) 2.469 2.246 ( 1.724 0.853 -0.767) 2.070 2.249 ( 2.778 0.718 2.078) 3.543 2.305 ( 1.165 0.217 1.460) 1.881 2.331 ( 0.140 -0.716 0.574) 0.929 2.344 ( 2.382 0.827 2.371) 3.461 2.368 ( 0.257 -0.010 -1.054) 1.085 2.405 ( 0.981 0.870 0.694) 1.483 2.410 ( -0.907 0.753 2.053) 2.368 2.506 ( 1.796 0.557 0.590) 1.971 2.677 ( -0.381 0.327 2.770) 2.815 2.748 ( -0.474 -0.083 0.970) 1.083 2.761 ( -1.171 0.368 1.086) 1.639 2.836 ( -1.624 -0.805 0.872) 2.011 3.224 ( 0.565 -0.087 -6.715) 6.739 3.256 ( -0.450 -0.641 -5.583) 5.638 3.933 ( 2.952 0.157 -4.363) 5.270 3.967 ( 1.025 -0.260 -1.651) 1.961 4.201 ( -0.383 -0.210 2.686) 2.721 4.255 ( -2.100 -1.218 4.736) 5.322 4.870 ( -0.473 0.054 1.402) 1.481 4.879 ( -0.336 -0.086 1.108) 1.161 5.342 ( 0.480 0.060 -0.014) 0.484 5.347 ( 0.337 0.055 0.103) 0.357 5.750 ( 0.419 -0.191 0.137) 0.480 5.757 ( 0.369 -0.271 0.320) 0.558 ======================= Grid point 57 (28/54) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 1.977 -2.232 -0.637) 3.049 0.598 ( -2.319 -2.395 -2.569) 4.209 0.712 ( 1.183 0.594 1.173) 1.769 0.743 ( 0.277 2.296 3.005) 3.791 0.792 ( 0.966 -1.043 -0.129) 1.427 0.834 ( -0.108 -0.542 2.334) 2.399 0.892 ( 0.540 1.901 0.843) 2.148 0.901 ( -1.208 -0.346 1.737) 2.144 0.939 ( -0.290 1.092 2.443) 2.692 0.970 ( -1.283 0.623 1.985) 2.444 0.974 ( -0.059 1.512 -0.279) 1.539 1.020 ( -0.498 -0.005 2.488) 2.537 1.028 ( 0.281 -1.006 1.661) 1.962 1.075 ( -0.617 -0.857 3.118) 3.292 1.087 ( -0.269 -1.152 1.344) 1.790 1.119 ( -1.027 -2.077 3.266) 4.004 1.180 ( 2.190 1.159 0.693) 2.573 1.234 ( -1.060 0.227 -0.018) 1.084 1.283 ( -0.618 -0.124 -3.071) 3.135 1.328 ( 0.517 0.242 -1.637) 1.734 1.399 ( -1.434 -1.295 -1.146) 2.247 1.420 ( 1.033 -1.702 -2.035) 2.847 1.475 ( -1.502 1.490 -2.700) 3.430 1.512 ( 1.284 0.372 -2.341) 2.696 1.675 ( 0.950 1.835 1.024) 2.307 1.743 ( -0.199 -0.213 -1.663) 1.689 1.778 ( 0.078 0.788 2.696) 2.810 1.845 ( 0.221 -0.955 0.018) 0.981 1.915 ( 0.331 -0.649 0.541) 0.908 1.952 ( -2.200 -0.600 -1.148) 2.553 1.983 ( -0.472 -0.264 -0.455) 0.707 2.029 ( 0.155 -0.639 -1.200) 1.368 2.060 ( 1.374 -0.846 0.450) 1.675 2.101 ( 0.259 -0.616 -1.523) 1.663 2.240 ( -0.632 0.997 0.865) 1.463 2.261 ( 0.725 1.406 -0.239) 1.599 2.310 ( 1.150 -0.816 1.232) 1.873 2.320 ( 0.539 0.172 0.471) 0.736 2.354 ( -0.713 0.641 0.352) 1.022 2.371 ( 0.570 -0.283 3.300) 3.360 2.410 ( -0.022 2.318 2.818) 3.649 2.425 ( 1.559 0.798 1.428) 2.260 2.457 ( 0.995 -0.239 6.420) 6.501 2.542 ( 1.273 0.343 1.240) 1.810 2.700 ( -1.019 -0.378 3.294) 3.469 2.738 ( -2.647 -0.728 3.401) 4.370 2.777 ( 1.297 1.131 0.717) 1.864 2.816 ( -1.516 -0.046 0.600) 1.631 3.149 ( 0.563 -0.445 -9.818) 9.845 3.156 ( -0.647 -0.423 -10.326) 10.355 3.928 ( -1.962 -0.843 -2.523) 3.305 3.937 ( 1.805 -1.007 -2.998) 3.641 4.259 ( 1.747 -0.061 4.240) 4.586 4.266 ( -1.647 -0.215 3.838) 4.182 4.883 ( -0.096 0.120 1.859) 1.866 4.892 ( 0.071 -0.045 1.514) 1.516 5.346 ( 0.007 0.081 -0.005) 0.081 5.350 ( -0.145 0.019 0.048) 0.154 5.756 ( -0.009 -0.274 0.348) 0.443 5.763 ( -0.138 -0.414 0.368) 0.571 ======================= Grid point 58 (29/54) ======================= q-point: (-0.38 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -6.010 -2.757 -1.344) 6.748 0.642 ( 2.652 -2.291 1.772) 3.926 0.735 ( 0.031 -0.192 0.797) 0.821 0.770 ( -2.201 4.873 2.674) 5.978 0.800 ( -0.432 0.325 -2.626) 2.681 0.847 ( 0.139 -0.140 -0.252) 0.320 0.870 ( -4.362 0.702 0.724) 4.477 0.873 ( -2.313 0.463 2.004) 3.095 0.944 ( -1.550 -0.429 1.981) 2.551 0.962 ( 0.540 0.576 1.287) 1.510 0.991 ( 1.237 1.110 1.350) 2.141 1.032 ( -1.370 -0.521 1.777) 2.303 1.056 ( -3.835 -0.717 2.114) 4.437 1.072 ( 1.988 -0.697 1.516) 2.595 1.110 ( 1.710 -1.653 0.028) 2.378 1.131 ( 0.487 -0.145 0.468) 0.691 1.209 ( -0.898 -0.387 -1.567) 1.847 1.243 ( 2.448 -1.432 0.373) 2.860 1.278 ( 2.614 1.883 0.094) 3.223 1.335 ( 1.825 1.214 -0.781) 2.327 1.357 ( -1.260 -0.472 -0.707) 1.520 1.398 ( -0.478 -0.546 -1.751) 1.895 1.433 ( -0.957 1.173 -1.268) 1.975 1.517 ( 1.724 -0.166 -1.487) 2.282 1.686 ( -1.166 -0.154 0.875) 1.466 1.704 ( -1.866 -0.079 -1.588) 2.451 1.809 ( -0.450 0.331 2.465) 2.528 1.853 ( 0.605 -0.798 -0.221) 1.025 1.891 ( -3.184 0.141 0.321) 3.203 1.922 ( -1.498 -1.224 1.084) 2.218 1.953 ( -1.640 -0.699 -1.240) 2.172 1.996 ( -2.707 -1.086 -0.861) 3.041 2.059 ( -2.207 -0.411 -1.718) 2.826 2.071 ( -0.930 -1.147 -0.479) 1.552 2.225 ( -1.636 0.684 0.424) 1.823 2.262 ( -0.311 1.114 -0.420) 1.230 2.308 ( -0.827 0.004 0.450) 0.942 2.340 ( 1.200 -0.014 -0.012) 1.200 2.364 ( -0.488 0.948 2.094) 2.350 2.386 ( -1.085 0.393 0.757) 1.380 2.417 ( -1.376 2.160 1.611) 3.026 2.483 ( 1.212 1.862 2.600) 3.420 2.539 ( 0.712 -1.757 4.326) 4.723 2.582 ( 1.584 -0.089 1.959) 2.521 2.686 ( -4.652 -0.143 3.604) 5.887 2.749 ( -0.019 -1.318 2.416) 2.752 2.790 ( -1.264 0.916 0.728) 1.723 2.828 ( 1.011 0.009 3.942) 4.070 3.005 ( -2.332 0.196 -10.807) 11.058 3.074 ( 1.480 -1.232 -8.052) 8.280 3.863 ( -3.276 0.164 -0.831) 3.384 3.928 ( -0.210 -0.784 -1.402) 1.620 4.281 ( -0.446 0.055 2.390) 2.432 4.332 ( 2.301 -0.920 2.394) 3.446 4.901 ( 0.220 0.130 1.225) 1.251 4.910 ( 0.442 -0.062 0.962) 1.060 5.342 ( -0.576 0.044 0.104) 0.587 5.345 ( -0.394 0.049 0.145) 0.423 5.756 ( -0.648 -0.395 0.396) 0.856 5.762 ( -0.364 -0.300 0.561) 0.733 ======================= Grid point 59 (30/54) ======================= q-point: (-0.25 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( -7.606 0.414 -0.264) 7.622 0.611 ( -11.895 1.974 1.254) 12.122 0.679 ( -4.487 3.954 0.392) 5.993 0.708 ( -6.131 2.255 0.278) 6.538 0.782 ( 2.606 -1.768 -1.309) 3.410 0.796 ( -4.722 2.245 0.715) 5.277 0.832 ( 0.097 0.072 0.376) 0.395 0.887 ( -1.858 -1.342 3.347) 4.057 0.938 ( -1.444 -1.872 -1.436) 2.766 0.988 ( 1.192 -1.059 -1.144) 1.962 1.007 ( -1.480 -1.055 -0.034) 1.818 1.030 ( 0.230 -0.022 1.433) 1.451 1.065 ( 3.159 1.410 2.305) 4.157 1.078 ( -0.708 0.930 -0.426) 1.244 1.135 ( 0.773 0.644 -1.210) 1.573 1.182 ( 0.508 0.600 -0.158) 0.802 1.187 ( 4.706 -1.728 0.229) 5.018 1.265 ( 0.563 -1.831 0.560) 1.995 1.309 ( 1.371 0.866 -0.082) 1.624 1.347 ( 0.350 -0.272 0.076) 0.449 1.373 ( -1.600 -0.327 0.432) 1.690 1.402 ( 4.064 0.016 0.195) 4.069 1.430 ( 0.838 0.826 1.858) 2.200 1.537 ( 2.552 -0.704 -2.216) 3.452 1.646 ( -1.730 -0.086 -1.632) 2.380 1.663 ( -3.511 -1.043 1.247) 3.870 1.788 ( -3.010 0.411 0.167) 3.043 1.852 ( -0.646 -0.125 -0.773) 1.015 1.861 ( -2.634 0.069 2.098) 3.368 1.879 ( -2.576 -1.105 -0.445) 2.838 1.920 ( -1.540 -0.711 -0.000) 1.696 1.931 ( -3.652 -0.709 0.424) 3.744 1.990 ( -3.427 -0.645 -1.507) 3.799 2.028 ( -2.859 -0.044 -1.166) 3.088 2.195 ( -1.856 0.473 -0.039) 1.915 2.257 ( 0.267 0.115 0.127) 0.317 2.308 ( -0.045 0.805 0.262) 0.848 2.346 ( -0.420 -0.540 -1.472) 1.623 2.363 ( 0.001 0.500 -0.414) 0.649 2.376 ( -0.482 1.902 0.158) 1.969 2.393 ( -1.132 1.659 -1.646) 2.597 2.496 ( -0.481 2.146 -1.159) 2.486 2.546 ( -0.568 -2.541 -4.124) 4.877 2.603 ( 0.593 -1.072 -4.563) 4.724 2.647 ( -2.635 0.612 2.492) 3.678 2.764 ( -0.911 -0.319 0.296) 1.009 2.791 ( -0.602 -0.185 4.167) 4.214 2.880 ( -2.338 0.671 -2.748) 3.670 2.907 ( 0.395 -2.035 7.253) 7.544 3.051 ( 1.449 -2.514 -0.576) 2.958 3.803 ( -3.154 1.735 0.219) 3.606 3.903 ( -1.558 0.573 -0.200) 1.672 4.294 ( 0.106 -0.431 0.088) 0.453 4.382 ( 1.754 -1.863 0.150) 2.564 4.914 ( 0.319 0.150 0.135) 0.378 4.924 ( 0.574 -0.082 -0.036) 0.581 5.332 ( -0.581 0.217 0.004) 0.620 5.341 ( -0.526 -0.243 0.509) 0.771 5.745 ( -0.708 -0.184 0.043) 0.733 5.763 ( -0.437 -0.527 0.692) 0.973 ======================= Grid point 60 (31/54) ======================= q-point: (-0.12 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( -2.208 8.375 1.735) 8.833 0.419 ( -11.680 4.460 5.060) 13.487 0.559 ( -10.714 9.952 5.225) 15.529 0.618 ( -4.096 -0.069 -0.478) 4.125 0.690 ( -4.005 1.760 -3.303) 5.481 0.806 ( -3.560 1.668 -1.921) 4.376 0.832 ( -0.939 0.725 0.680) 1.368 0.877 ( -0.163 -3.083 0.033) 3.087 0.895 ( 0.184 -2.591 0.480) 2.641 0.973 ( -0.319 -1.096 -1.807) 2.137 0.991 ( -0.592 -1.468 0.321) 1.615 1.015 ( -0.734 0.026 -1.850) 1.990 1.102 ( 2.676 -1.394 0.260) 3.029 1.121 ( -0.060 0.207 -0.371) 0.429 1.153 ( 3.460 0.950 0.745) 3.664 1.199 ( 0.910 0.670 0.439) 1.213 1.279 ( 3.024 -1.170 2.699) 4.219 1.284 ( 0.695 -1.248 -1.001) 1.745 1.343 ( -0.090 -0.093 -0.325) 0.350 1.349 ( 0.795 1.190 1.790) 2.292 1.361 ( 1.199 -0.836 -0.218) 1.478 1.442 ( 1.016 -1.092 -1.908) 2.422 1.476 ( 0.836 -1.518 1.248) 2.135 1.534 ( -0.160 -1.684 -3.266) 3.678 1.613 ( -0.501 -0.791 -1.038) 1.398 1.624 ( -1.550 -0.471 1.573) 2.258 1.756 ( -1.900 1.026 3.202) 3.862 1.810 ( -2.588 -0.625 -0.094) 2.664 1.818 ( -0.541 -0.057 -1.625) 1.714 1.871 ( -1.241 0.268 1.921) 2.303 1.883 ( -1.725 -0.122 -0.116) 1.733 1.897 ( -2.348 0.323 1.046) 2.590 1.931 ( -1.154 -0.453 -0.681) 1.414 1.966 ( -2.236 0.189 -0.996) 2.455 2.174 ( -0.408 0.536 0.053) 0.676 2.249 ( -0.330 0.367 -4.562) 4.588 2.288 ( -0.313 1.815 -3.854) 4.272 2.302 ( -0.350 -0.300 -2.065) 2.115 2.355 ( -0.295 1.248 -1.056) 1.661 2.370 ( -0.829 0.331 -0.218) 0.919 2.377 ( 1.436 1.007 -0.534) 1.833 2.434 ( -1.062 -0.660 -6.773) 6.888 2.487 ( -0.277 -0.034 -3.123) 3.136 2.498 ( -2.624 0.015 -7.408) 7.859 2.644 ( -1.031 0.729 1.904) 2.285 2.746 ( -0.272 0.685 -0.959) 1.210 2.826 ( -0.822 -1.700 3.655) 4.114 2.856 ( -1.317 -0.156 1.840) 2.268 2.984 ( -0.285 -1.271 8.573) 8.671 3.107 ( 0.844 -2.675 6.651) 7.218 3.766 ( -1.936 3.195 1.400) 3.989 3.880 ( -1.275 1.757 1.053) 2.413 4.282 ( -0.061 -0.926 -2.249) 2.433 4.394 ( 0.775 -2.508 -1.898) 3.239 4.915 ( 0.194 0.097 -0.814) 0.843 4.927 ( 0.422 -0.190 -1.137) 1.227 5.323 ( -0.393 0.279 -0.028) 0.483 5.333 ( -0.538 -0.213 -0.152) 0.598 5.735 ( -0.383 0.039 -0.011) 0.385 5.750 ( -0.784 -0.174 -0.848) 1.168 ======================= Grid point 61 (32/54) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( -2.885 4.446 4.488) 6.945 0.500 ( -2.368 -3.097 1.347) 4.125 0.593 ( -0.309 7.586 3.596) 8.401 0.719 ( 0.690 6.320 2.054) 6.681 0.722 ( 1.719 3.020 -2.151) 4.087 0.769 ( -1.956 1.544 -2.006) 3.199 0.808 ( -1.921 4.460 -3.045) 5.732 0.837 ( 2.015 -3.050 -0.424) 3.680 0.868 ( -0.610 0.862 0.945) 1.417 0.902 ( 0.391 -4.775 -1.815) 5.123 0.951 ( 0.182 -2.541 -1.182) 2.808 0.981 ( -1.052 -2.414 0.519) 2.684 1.049 ( -0.778 -0.135 -1.908) 2.065 1.095 ( 1.454 -2.879 -1.040) 3.389 1.205 ( 0.127 0.153 -1.327) 1.342 1.212 ( -1.871 -0.564 -1.522) 2.477 1.232 ( 0.146 1.439 0.500) 1.531 1.278 ( 0.001 -2.645 -0.328) 2.665 1.352 ( -0.796 0.186 -0.751) 1.110 1.361 ( -0.653 -0.477 -0.752) 1.104 1.408 ( 0.265 1.268 2.950) 3.222 1.434 ( 0.494 -0.685 0.570) 1.019 1.446 ( 0.047 1.053 0.725) 1.279 1.481 ( 0.794 -1.352 0.687) 1.712 1.575 ( 0.056 -0.279 -1.158) 1.192 1.596 ( 0.162 -1.729 -0.889) 1.951 1.770 ( -0.022 0.553 0.335) 0.647 1.782 ( 0.843 -0.535 -0.849) 1.311 1.831 ( -0.363 1.130 2.720) 2.968 1.862 ( -0.369 -1.378 2.088) 2.529 1.876 ( 0.327 0.783 -0.972) 1.290 1.890 ( 0.260 -0.279 -1.131) 1.193 1.915 ( 0.188 0.652 -0.775) 1.030 1.933 ( 0.826 -0.902 -0.754) 1.437 2.191 ( -0.567 1.471 -1.576) 2.229 2.211 ( 1.147 0.238 -2.916) 3.142 2.255 ( 0.076 0.409 -4.568) 4.586 2.277 ( 1.148 -0.858 -5.748) 5.924 2.329 ( 0.144 0.027 -3.817) 3.820 2.338 ( 0.366 -0.704 -3.009) 3.112 2.378 ( -0.766 1.261 0.471) 1.548 2.402 ( 0.021 -0.739 0.171) 0.759 2.445 ( 0.433 1.449 -2.928) 3.296 2.465 ( 1.029 -0.335 -3.480) 3.644 2.678 ( -1.282 2.307 2.451) 3.602 2.736 ( -0.751 -2.015 1.486) 2.614 2.796 ( -0.494 0.096 -0.518) 0.722 2.824 ( -0.246 -1.626 -0.596) 1.750 3.116 ( 0.192 1.367 12.334) 12.411 3.155 ( 0.197 -2.071 10.516) 10.720 3.866 ( -0.113 4.336 2.856) 5.193 3.922 ( 0.095 -0.085 2.551) 2.554 4.238 ( -0.158 0.770 -3.607) 3.692 4.294 ( -0.150 -3.667 -3.900) 5.355 4.904 ( -0.067 0.085 -1.621) 1.624 4.908 ( -0.059 -0.278 -1.795) 1.817 5.324 ( -0.063 0.179 0.012) 0.190 5.326 ( -0.027 -0.002 -0.040) 0.048 5.735 ( -0.034 0.131 -0.121) 0.182 5.736 ( -0.134 0.004 -0.261) 0.294 ======================= Grid point 62 (33/54) ======================= q-point: ( 0.12 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 3.514 3.141 2.865) 5.515 0.513 ( 2.730 0.642 -0.580) 2.864 0.596 ( -1.897 5.221 4.189) 6.958 0.706 ( -0.552 3.761 0.283) 3.812 0.717 ( -0.557 -2.841 -1.280) 3.166 0.782 ( 1.417 3.805 -1.629) 4.375 0.813 ( 4.069 3.275 -0.778) 5.281 0.840 ( -0.946 -3.964 -0.307) 4.087 0.881 ( 0.230 -0.797 2.573) 2.703 0.892 ( 0.463 -1.482 -2.148) 2.650 0.932 ( 0.145 -0.797 -0.189) 0.832 0.982 ( 0.023 -3.182 -0.214) 3.189 1.039 ( 2.111 2.321 -2.707) 4.143 1.105 ( 1.983 -3.068 -1.868) 4.103 1.150 ( -2.701 0.714 -0.606) 2.859 1.176 ( -1.617 -1.220 -0.236) 2.039 1.233 ( -1.197 0.717 -0.287) 1.425 1.259 ( -1.396 -1.664 -1.942) 2.914 1.336 ( -0.784 0.873 1.206) 1.682 1.349 ( -0.409 -0.095 1.765) 1.814 1.428 ( -1.232 1.006 0.609) 1.703 1.439 ( -0.720 0.395 1.751) 1.934 1.480 ( -0.373 0.503 -0.681) 0.926 1.490 ( 3.028 -0.890 0.418) 3.183 1.580 ( 1.597 -0.314 -0.274) 1.651 1.607 ( 2.097 -2.369 -0.212) 3.171 1.783 ( 0.834 1.200 -0.390) 1.512 1.808 ( 2.259 -0.855 -0.402) 2.449 1.857 ( -0.342 -0.174 1.307) 1.362 1.867 ( -0.144 -0.832 1.415) 1.647 1.889 ( 2.896 0.957 -0.003) 3.050 1.913 ( 3.213 -1.023 0.351) 3.390 1.930 ( 2.495 1.233 -1.182) 3.024 1.958 ( 2.877 -1.070 -1.143) 3.275 2.166 ( 1.451 1.491 -3.006) 3.655 2.198 ( 0.923 -1.004 -3.162) 3.444 2.244 ( 2.252 1.036 -1.985) 3.176 2.256 ( 1.780 -0.140 -3.503) 3.932 2.309 ( 0.862 0.275 -1.996) 2.191 2.323 ( 1.466 -0.914 -1.956) 2.609 2.371 ( -0.716 1.289 0.319) 1.509 2.399 ( -0.420 -1.133 0.028) 1.208 2.434 ( 0.800 1.620 -1.675) 2.464 2.457 ( 1.453 -0.434 -2.013) 2.520 2.683 ( -1.261 2.229 2.495) 3.576 2.737 ( -0.901 -1.945 1.268) 2.491 2.784 ( -0.301 0.500 -0.330) 0.670 2.817 ( -0.091 -1.862 -0.160) 1.871 3.229 ( 0.150 0.689 7.499) 7.532 3.247 ( -0.010 -0.841 5.855) 5.916 3.907 ( 0.450 3.879 4.160) 5.706 3.954 ( 0.435 0.300 2.126) 2.191 4.200 ( -0.029 -0.104 -2.630) 2.632 4.241 ( -0.423 -3.144 -4.772) 5.730 4.885 ( -0.359 -0.014 -1.157) 1.211 4.888 ( -0.284 -0.263 -1.255) 1.313 5.327 ( 0.283 0.190 0.062) 0.346 5.329 ( 0.372 -0.032 0.027) 0.374 5.735 ( 0.192 0.097 -0.038) 0.218 5.737 ( 0.285 -0.030 -0.055) 0.292 ======================= Grid point 63 (34/54) ======================= q-point: ( 0.25 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 3.269 3.468 -2.324) 5.302 0.573 ( 2.963 0.984 1.840) 3.624 0.634 ( 1.735 1.828 1.597) 2.984 0.706 ( -0.826 -3.145 -0.006) 3.252 0.747 ( 2.135 0.199 1.144) 2.430 0.766 ( 0.010 0.301 1.556) 1.585 0.823 ( -1.197 -1.460 0.549) 1.966 0.838 ( 1.962 -2.086 -2.447) 3.767 0.897 ( 1.903 1.706 -0.561) 2.617 0.917 ( 0.613 -0.314 0.720) 0.996 0.966 ( 1.005 -0.317 4.089) 4.223 0.972 ( -0.261 -1.146 0.426) 1.250 1.052 ( 1.674 3.858 -0.394) 4.223 1.121 ( -1.186 0.828 0.262) 1.470 1.126 ( 0.095 0.386 -0.750) 0.849 1.159 ( -1.556 -2.097 1.633) 3.080 1.185 ( -3.745 -1.164 -0.323) 3.935 1.191 ( -2.530 -1.918 -0.854) 3.287 1.339 ( -0.576 1.027 -0.349) 1.228 1.351 ( 0.061 -0.002 -0.533) 0.537 1.401 ( -1.910 1.169 0.557) 2.308 1.430 ( -1.641 -1.231 0.012) 2.051 1.488 ( 1.762 2.045 -0.080) 2.701 1.531 ( 1.776 -1.612 -0.453) 2.441 1.630 ( 4.015 1.288 -0.141) 4.219 1.665 ( 3.931 -1.944 0.280) 4.395 1.782 ( 0.004 1.312 -0.416) 1.377 1.816 ( -0.303 -1.709 -0.521) 1.812 1.892 ( 2.461 0.119 1.374) 2.821 1.900 ( 1.814 -0.471 1.261) 2.258 1.952 ( 2.413 1.117 -0.077) 2.660 1.965 ( 3.847 1.212 -0.194) 4.038 1.986 ( 3.941 -1.460 -0.964) 4.312 2.000 ( 3.228 -1.515 -0.606) 3.617 2.183 ( 2.710 0.868 -0.619) 2.912 2.198 ( 2.975 -0.372 -2.778) 4.088 2.254 ( 1.077 1.277 -0.578) 1.767 2.277 ( 1.667 -0.332 0.494) 1.770 2.307 ( 1.268 0.760 -1.826) 2.349 2.339 ( 1.285 -1.560 -1.178) 2.340 2.364 ( -0.011 1.546 0.533) 1.635 2.393 ( -0.068 -0.967 0.065) 0.972 2.438 ( 0.797 2.117 -0.102) 2.264 2.471 ( 1.648 -0.798 -0.462) 1.889 2.688 ( -1.191 1.854 2.535) 3.358 2.732 ( -1.419 -1.856 1.725) 2.904 2.780 ( 0.303 1.209 -0.420) 1.316 2.815 ( -0.164 -1.760 0.113) 1.772 3.266 ( -0.285 0.351 -0.284) 0.534 3.276 ( -0.175 -0.510 0.055) 0.542 3.955 ( 0.765 1.913 1.178) 2.374 3.969 ( 0.554 0.931 -1.013) 1.483 4.190 ( -0.312 -1.298 -0.588) 1.458 4.195 ( -0.399 -1.598 0.714) 1.795 4.871 ( -0.458 0.082 0.077) 0.472 4.875 ( -0.397 -0.260 0.077) 0.481 5.335 ( 0.552 0.187 0.051) 0.585 5.338 ( 0.547 -0.081 0.044) 0.555 5.740 ( 0.362 0.063 0.063) 0.373 5.743 ( 0.396 -0.155 0.086) 0.434 ======================= Grid point 64 (35/54) ======================= q-point: ( 0.38 0.40 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( 3.034 2.940 -3.667) 5.595 0.627 ( -0.016 -3.192 -3.637) 4.839 0.659 ( 2.586 0.739 2.867) 3.931 0.697 ( 0.899 -2.141 0.682) 2.420 0.771 ( -1.974 1.115 3.031) 3.785 0.794 ( -1.450 -0.768 3.897) 4.229 0.848 ( 2.390 0.508 2.250) 3.322 0.876 ( 1.905 -1.873 2.135) 3.420 0.923 ( 1.711 0.081 -0.682) 1.844 0.928 ( 0.543 0.005 1.225) 1.340 1.009 ( 0.963 -0.020 3.464) 3.595 1.016 ( 0.409 0.244 2.316) 2.364 1.057 ( -3.526 0.359 -1.181) 3.736 1.074 ( -3.198 0.366 -0.729) 3.300 1.094 ( -0.084 2.348 1.789) 2.953 1.116 ( -1.673 3.473 1.817) 4.262 1.170 ( -0.618 -2.119 0.303) 2.228 1.195 ( 0.566 -3.183 1.605) 3.609 1.317 ( -0.664 0.645 -1.369) 1.653 1.337 ( -0.240 -0.808 -1.912) 2.090 1.380 ( -0.514 0.031 0.278) 0.586 1.400 ( -1.650 -1.362 0.269) 2.156 1.517 ( 2.030 1.299 -1.825) 3.024 1.538 ( 0.602 -0.505 -2.393) 2.519 1.693 ( 2.952 1.778 -0.423) 3.472 1.721 ( 2.382 -1.008 -0.551) 2.645 1.784 ( 0.249 1.059 0.383) 1.153 1.810 ( -0.231 -1.453 0.582) 1.582 1.923 ( 0.609 1.048 -0.770) 1.436 1.944 ( 1.442 -0.851 0.138) 1.680 1.980 ( 1.174 0.528 0.065) 1.288 2.004 ( 0.443 -1.615 -0.544) 1.761 2.031 ( 3.614 1.373 -0.710) 3.931 2.063 ( 3.600 -1.277 -0.889) 3.922 2.230 ( 1.849 0.511 0.707) 2.044 2.241 ( 2.186 -0.487 0.693) 2.344 2.280 ( 1.537 1.377 1.829) 2.758 2.308 ( 1.209 -1.167 1.208) 2.069 2.319 ( 1.095 0.802 -0.245) 1.380 2.339 ( 0.383 -0.984 0.005) 1.055 2.384 ( 0.978 1.439 1.166) 2.095 2.408 ( 0.941 -0.534 1.277) 1.674 2.459 ( 0.722 2.610 1.445) 3.069 2.502 ( 1.370 -1.074 1.012) 2.013 2.695 ( -1.138 1.232 2.463) 2.980 2.725 ( -1.969 -1.425 2.536) 3.513 2.786 ( 0.693 1.318 -0.146) 1.496 2.814 ( -0.305 -1.190 0.348) 1.277 3.226 ( 0.061 0.336 -6.313) 6.322 3.239 ( -0.373 -0.778 -5.962) 6.024 3.941 ( 0.744 0.582 -4.023) 4.132 3.956 ( -0.255 -0.685 -2.981) 3.069 4.203 ( 0.282 0.510 3.770) 3.814 4.225 ( -0.578 -1.375 4.534) 4.773 4.872 ( -0.329 0.166 1.362) 1.411 4.876 ( -0.307 -0.186 1.259) 1.309 5.344 ( 0.455 0.139 0.007) 0.476 5.347 ( 0.364 -0.064 0.021) 0.370 5.747 ( 0.275 -0.014 0.136) 0.307 5.750 ( 0.224 -0.270 0.210) 0.409 ======================= Grid point 65 (36/54) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -0.185 0.256 -2.619) 2.638 0.565 ( -0.404 -0.950 -3.442) 3.593 0.725 ( 1.590 0.788 1.711) 2.465 0.748 ( 1.485 -1.375 2.199) 2.989 0.779 ( -0.417 0.669 3.520) 3.607 0.807 ( -1.438 -1.623 3.615) 4.216 0.896 ( 0.134 0.099 2.166) 2.172 0.920 ( 0.186 -1.496 3.285) 3.615 0.947 ( 0.617 0.485 0.547) 0.957 0.958 ( -0.576 0.217 3.215) 3.273 1.011 ( -0.057 1.279 -1.543) 2.005 1.025 ( 0.530 0.931 -0.840) 1.361 1.040 ( -0.684 -0.003 1.065) 1.266 1.053 ( 0.020 -0.997 2.582) 2.767 1.094 ( -1.591 2.343 1.014) 3.008 1.124 ( -0.710 1.770 2.802) 3.389 1.179 ( 0.462 -1.340 0.864) 1.660 1.202 ( -1.074 -2.487 0.123) 2.711 1.296 ( 0.685 1.503 -0.936) 1.899 1.326 ( 0.873 -0.674 -0.385) 1.168 1.376 ( -1.049 -0.615 -0.659) 1.383 1.384 ( 0.761 -1.319 -1.097) 1.877 1.504 ( -0.888 0.940 -2.315) 2.651 1.515 ( 0.283 -0.147 -2.166) 2.190 1.712 ( 0.155 1.253 -0.933) 1.570 1.732 ( -0.037 -0.705 -1.320) 1.497 1.799 ( 0.206 0.979 1.648) 1.927 1.820 ( 0.070 -1.076 1.290) 1.681 1.915 ( -0.156 0.598 -0.840) 1.043 1.934 ( -1.445 -0.969 -0.909) 1.963 1.983 ( -0.582 0.392 -0.991) 1.214 2.001 ( -0.307 -1.271 -1.119) 1.721 2.066 ( 0.806 0.807 0.015) 1.141 2.085 ( 0.112 -0.807 -1.170) 1.426 2.254 ( 0.383 0.570 0.200) 0.715 2.271 ( 1.307 -0.800 -0.220) 1.548 2.306 ( -0.392 0.865 0.937) 1.334 2.322 ( 0.043 -0.324 -0.126) 0.351 2.364 ( 0.406 0.295 2.941) 2.984 2.369 ( 1.114 -0.090 3.383) 3.563 2.433 ( 1.804 0.787 3.596) 4.099 2.447 ( 0.637 -0.117 3.404) 3.465 2.487 ( 0.181 2.727 2.419) 3.649 2.534 ( 0.688 -1.266 1.499) 2.079 2.701 ( -1.494 0.500 2.874) 3.277 2.718 ( -2.193 -0.958 2.935) 3.787 2.800 ( 0.539 0.822 0.738) 1.229 2.812 ( -0.434 -0.318 0.630) 0.829 3.141 ( 0.029 -0.136 -10.012) 10.013 3.145 ( -0.162 -0.431 -10.138) 10.149 3.911 ( -0.846 -0.429 -2.760) 2.919 3.915 ( 0.629 -0.734 -2.946) 3.100 4.258 ( 0.681 0.043 4.220) 4.275 4.261 ( -0.527 -0.222 4.077) 4.117 4.886 ( -0.046 0.170 1.784) 1.793 4.890 ( 0.007 -0.126 1.650) 1.655 5.348 ( -0.028 0.090 -0.027) 0.098 5.350 ( -0.062 -0.021 -0.009) 0.066 5.751 ( -0.034 -0.099 0.223) 0.246 5.754 ( -0.087 -0.322 0.229) 0.405 ======================= Grid point 66 (37/54) ======================= q-point: (-0.38 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -2.405 2.776 -1.502) 3.968 0.572 ( 2.320 -4.069 -0.822) 4.756 0.740 ( -0.942 1.090 0.826) 1.661 0.774 ( -0.019 -1.525 -0.763) 1.705 0.816 ( -1.318 -0.507 3.954) 4.199 0.823 ( -1.202 -0.925 3.532) 3.843 0.898 ( -4.979 1.547 -0.452) 5.233 0.927 ( -3.168 0.157 0.907) 3.299 0.930 ( 0.009 1.983 2.736) 3.379 0.979 ( -0.112 -1.012 3.415) 3.564 1.008 ( -0.680 -0.191 -0.794) 1.063 1.013 ( -0.774 -0.598 0.302) 1.024 1.063 ( 3.989 1.536 -0.638) 4.322 1.075 ( -0.925 3.344 2.223) 4.120 1.100 ( 2.644 -0.647 0.060) 2.722 1.147 ( 0.003 1.262 0.772) 1.480 1.166 ( -0.334 -2.961 -0.626) 3.045 1.198 ( -0.071 -2.623 -0.063) 2.625 1.325 ( 2.353 2.004 -0.435) 3.121 1.350 ( 1.803 -0.197 -0.081) 1.816 1.352 ( -0.429 0.453 -0.589) 0.858 1.377 ( 0.359 -1.285 -1.687) 2.151 1.469 ( -1.329 1.848 -0.089) 2.278 1.503 ( -0.039 -1.147 -0.126) 1.155 1.686 ( -2.174 0.121 -0.268) 2.194 1.694 ( -2.482 -0.617 -1.202) 2.826 1.819 ( -0.132 0.644 1.336) 1.489 1.835 ( 0.433 -0.744 0.796) 1.173 1.895 ( -2.242 0.228 0.538) 2.317 1.903 ( -1.885 -0.522 0.916) 2.160 1.943 ( -1.533 0.172 -2.305) 2.773 1.964 ( -2.090 -1.528 -1.675) 3.083 2.051 ( -2.325 0.260 -0.645) 2.427 2.061 ( -1.610 -0.434 0.087) 1.670 2.242 ( -1.354 0.884 -0.439) 1.676 2.263 ( -1.076 -0.802 -1.202) 1.802 2.317 ( 0.581 0.653 0.568) 1.042 2.330 ( 0.752 -0.506 0.239) 0.937 2.386 ( -1.023 1.029 2.088) 2.543 2.399 ( -0.604 0.097 2.056) 2.145 2.472 ( -1.384 2.030 1.810) 3.051 2.501 ( -0.120 -1.084 3.967) 4.114 2.525 ( 1.045 1.738 2.273) 3.046 2.565 ( 1.378 -1.481 1.459) 2.494 2.692 ( -3.205 0.731 2.943) 4.412 2.717 ( -1.474 -1.428 2.570) 3.288 2.811 ( -0.544 0.848 1.278) 1.628 2.825 ( 0.239 -0.378 2.393) 2.434 3.015 ( -1.204 0.851 -10.205) 10.311 3.042 ( 0.234 -1.508 -9.209) 9.334 3.874 ( -1.039 0.978 -1.018) 1.752 3.903 ( 0.386 -1.414 -1.194) 1.890 4.288 ( -0.443 0.614 2.464) 2.578 4.308 ( 0.755 -1.148 2.438) 2.798 4.905 ( 0.260 0.165 1.192) 1.231 4.908 ( 0.335 -0.125 1.094) 1.151 5.344 ( -0.481 0.097 0.073) 0.496 5.345 ( -0.409 -0.028 0.012) 0.410 5.750 ( -0.397 -0.061 0.234) 0.465 5.753 ( -0.240 -0.346 0.309) 0.522 ======================= Grid point 67 (38/54) ======================= q-point: (-0.25 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -0.002 7.349 -0.453) 7.363 0.619 ( 3.314 -6.510 -0.407) 7.316 0.668 ( -8.988 2.354 -0.271) 9.295 0.711 ( -4.553 -0.890 -1.125) 4.773 0.798 ( -4.028 0.248 1.736) 4.393 0.818 ( -2.442 0.117 2.419) 3.439 0.845 ( -0.264 0.261 0.430) 0.568 0.887 ( -0.930 -2.388 0.352) 2.587 0.929 ( -3.532 4.156 -0.195) 5.458 0.970 ( -0.854 -0.648 -1.095) 1.532 0.995 ( -0.560 0.990 0.029) 1.138 1.036 ( -1.445 -0.509 2.382) 2.833 1.093 ( 0.642 1.422 1.811) 2.390 1.111 ( 0.577 1.588 -1.293) 2.127 1.140 ( -0.114 -0.185 -0.205) 0.299 1.154 ( 4.106 -1.366 0.126) 4.329 1.173 ( 3.306 -0.384 0.095) 3.330 1.215 ( 2.417 -2.630 -0.546) 3.613 1.336 ( -0.579 1.077 0.199) 1.239 1.350 ( 0.040 0.394 0.876) 0.961 1.365 ( -0.286 0.111 -0.190) 0.361 1.390 ( 2.551 -1.099 -1.009) 2.956 1.462 ( -0.015 1.933 0.811) 2.096 1.506 ( 0.205 -1.932 -0.282) 1.963 1.638 ( -2.745 -0.287 -0.082) 2.761 1.643 ( -2.706 -0.662 0.438) 2.820 1.810 ( -1.728 1.481 0.439) 2.318 1.841 ( -0.544 -1.117 -1.030) 1.614 1.861 ( -2.540 0.497 -0.213) 2.597 1.873 ( -1.835 -0.145 1.347) 2.281 1.903 ( -1.570 -0.521 0.013) 1.654 1.909 ( -2.769 -1.027 0.387) 2.979 1.995 ( -3.216 0.936 -0.644) 3.411 2.018 ( -3.102 -0.910 -0.399) 3.257 2.212 ( -1.391 0.994 -0.298) 1.735 2.238 ( -0.568 -1.311 -0.156) 1.437 2.329 ( 0.567 0.671 -0.538) 1.030 2.341 ( 0.490 -0.314 -0.048) 0.584 2.378 ( -0.914 1.465 -0.400) 1.772 2.403 ( -0.218 -0.036 0.011) 0.221 2.443 ( -1.658 2.221 -2.079) 3.465 2.488 ( -1.607 -2.324 -2.805) 3.981 2.542 ( -0.577 1.835 -1.662) 2.542 2.577 ( -0.418 -1.393 -2.914) 3.257 2.672 ( -2.028 1.704 2.775) 3.836 2.721 ( -1.280 -2.578 2.992) 4.151 2.817 ( -0.411 1.761 1.050) 2.091 2.857 ( 0.070 -1.835 1.421) 2.322 2.921 ( -1.751 2.308 0.403) 2.924 2.984 ( -0.118 -3.252 -0.388) 3.277 3.854 ( -0.872 2.624 0.184) 2.772 3.900 ( -0.053 -1.172 -0.007) 1.173 4.294 ( -0.455 0.825 0.097) 0.947 4.332 ( 0.441 -2.354 0.076) 2.396 4.918 ( 0.379 0.194 0.076) 0.432 4.922 ( 0.474 -0.155 0.016) 0.499 5.336 ( -0.497 0.119 0.075) 0.516 5.338 ( -0.539 -0.065 0.152) 0.563 5.745 ( -0.413 0.176 0.119) 0.465 5.752 ( -0.346 -0.472 0.264) 0.642 ======================= Grid point 68 (39/54) ======================= q-point: (-0.12 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -2.365 7.576 0.180) 7.939 0.528 ( -3.975 7.006 4.133) 9.053 0.578 ( -6.511 -3.525 0.542) 7.424 0.698 ( 2.338 -4.825 0.551) 5.390 0.754 ( -0.905 3.550 -2.553) 4.465 0.796 ( -2.499 3.192 1.295) 4.256 0.836 ( -0.920 -0.554 -1.395) 1.761 0.858 ( -0.824 1.611 -0.540) 1.888 0.889 ( -1.904 0.689 0.135) 2.030 0.931 ( -0.902 -3.149 -2.272) 3.986 0.963 ( -1.727 0.710 -0.705) 1.996 1.008 ( -2.306 -1.185 0.174) 2.599 1.074 ( -0.702 -0.436 0.277) 0.872 1.100 ( -1.633 -2.042 -0.394) 2.644 1.185 ( 2.567 1.727 0.479) 3.131 1.209 ( 1.336 -0.105 0.171) 1.351 1.242 ( 1.186 -0.668 0.802) 1.580 1.263 ( 3.143 -1.618 0.321) 3.550 1.340 ( 1.007 -0.162 -0.034) 1.020 1.343 ( 0.681 -0.150 -0.459) 0.835 1.383 ( 1.122 1.564 1.330) 2.340 1.415 ( 1.367 -1.325 -0.244) 1.919 1.464 ( -1.259 0.356 0.576) 1.430 1.489 ( -1.801 -1.912 -0.415) 2.659 1.600 ( -1.135 -0.168 -1.360) 1.780 1.609 ( -1.385 -0.784 0.292) 1.619 1.786 ( -1.431 1.131 -0.039) 1.824 1.800 ( -1.085 -0.415 -1.825) 2.163 1.824 ( -1.860 1.022 1.468) 2.580 1.859 ( -1.958 -1.558 2.195) 3.329 1.883 ( -0.948 0.416 0.681) 1.239 1.894 ( -0.180 -0.524 0.052) 0.557 1.938 ( -2.209 0.924 -0.481) 2.442 1.959 ( -2.466 -0.785 -0.807) 2.710 2.196 ( 0.018 1.448 -0.393) 1.501 2.232 ( 0.149 -1.590 -1.132) 1.957 2.319 ( -0.407 1.292 -4.127) 4.344 2.325 ( -0.561 1.485 -3.326) 3.686 2.355 ( 0.558 -0.339 -1.644) 1.769 2.385 ( 0.403 -0.709 -4.938) 5.005 2.401 ( -1.416 -0.022 -0.622) 1.546 2.406 ( -1.457 0.119 -2.922) 3.267 2.497 ( 0.019 0.468 -4.292) 4.318 2.500 ( -1.506 0.084 -5.641) 5.839 2.674 ( -1.278 2.130 2.532) 3.547 2.731 ( -0.948 -2.477 2.297) 3.508 2.811 ( -0.356 0.918 -0.736) 1.229 2.841 ( -0.568 -1.305 -1.261) 1.902 2.984 ( -0.499 1.484 11.789) 11.893 3.039 ( 0.043 -3.159 9.610) 10.116 3.850 ( -0.488 3.828 1.355) 4.090 3.903 ( -0.211 -0.496 1.252) 1.363 4.275 ( -0.402 0.884 -2.227) 2.430 4.326 ( 0.097 -3.304 -2.039) 3.884 4.918 ( 0.223 0.193 -1.069) 1.109 4.923 ( 0.298 -0.233 -1.153) 1.213 5.328 ( -0.335 0.163 -0.067) 0.379 5.330 ( -0.390 -0.063 0.025) 0.395 5.739 ( -0.269 0.251 -0.077) 0.375 5.745 ( -0.406 -0.288 -0.295) 0.579 ======================= Grid point 85 (40/54) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( -1.568 0.000 -6.202) 6.397 0.298 ( 1.568 0.000 6.202) 6.397 0.456 ( -1.989 0.000 -6.666) 6.956 0.456 ( 1.989 0.000 6.666) 6.956 0.716 ( -1.036 0.000 -2.273) 2.498 0.716 ( 1.036 0.000 2.273) 2.498 0.834 ( -0.653 0.000 -2.950) 3.021 0.834 ( 0.653 0.000 2.950) 3.021 0.897 ( 0.813 0.000 -2.831) 2.946 0.897 ( -0.813 0.000 2.831) 2.946 1.004 ( -0.846 0.000 -3.589) 3.687 1.004 ( 0.846 0.000 3.589) 3.688 1.156 ( 0.505 0.000 -0.943) 1.069 1.156 ( -0.505 0.000 0.943) 1.069 1.187 ( -0.666 0.000 -0.690) 0.959 1.187 ( 0.666 0.000 0.690) 0.959 1.259 ( -2.140 0.000 -0.049) 2.141 1.259 ( 2.140 0.000 0.049) 2.141 1.347 ( -1.365 0.000 0.225) 1.384 1.347 ( 1.365 0.000 -0.225) 1.384 1.424 ( -0.414 0.000 -0.927) 1.016 1.424 ( 0.414 0.000 0.927) 1.015 1.456 ( -0.324 0.000 -0.341) 0.470 1.456 ( 0.325 0.000 0.341) 0.471 1.648 ( -1.470 0.000 0.480) 1.546 1.648 ( 1.470 0.000 -0.479) 1.546 1.781 ( -1.368 0.000 0.239) 1.389 1.781 ( 1.368 0.000 -0.239) 1.389 1.849 ( -0.340 0.000 -2.209) 2.235 1.849 ( 0.340 0.000 2.209) 2.235 1.881 ( -1.936 0.000 -0.504) 2.000 1.881 ( 1.936 0.000 0.505) 2.001 1.926 ( 1.187 0.000 -0.733) 1.395 1.926 ( -1.187 0.000 0.733) 1.395 2.158 ( 0.830 0.000 -5.714) 5.774 2.158 ( -0.830 0.000 5.714) 5.774 2.189 ( -0.447 0.000 -0.920) 1.023 2.189 ( 0.447 0.000 0.921) 1.024 2.299 ( 0.675 0.000 -1.082) 1.275 2.299 ( -0.675 0.000 1.082) 1.275 2.369 ( 0.415 0.000 -0.504) 0.653 2.369 ( -0.415 0.000 0.504) 0.653 2.437 ( 0.403 0.000 -0.368) 0.546 2.437 ( -0.403 0.000 0.369) 0.546 2.688 ( 1.212 0.000 -2.237) 2.544 2.688 ( -1.212 0.000 2.237) 2.544 2.873 ( -1.035 0.000 -0.237) 1.062 2.873 ( 1.035 0.000 0.237) 1.062 3.277 ( -0.339 0.000 -2.681) 2.702 3.277 ( 0.339 0.000 2.681) 2.702 3.824 ( 0.254 0.000 -4.797) 4.804 3.824 ( -0.254 0.000 4.798) 4.804 4.286 ( -0.287 0.000 -4.593) 4.602 4.286 ( 0.287 0.000 4.593) 4.602 4.892 ( 0.134 0.000 -0.230) 0.266 4.892 ( -0.134 0.000 0.230) 0.266 5.321 ( -0.016 0.000 -0.194) 0.195 5.321 ( 0.016 0.000 0.194) 0.195 5.730 ( -0.085 0.000 0.008) 0.085 5.730 ( 0.085 0.000 -0.008) 0.085 ======================= Grid point 87 (41/54) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( 7.146 0.000 -4.541) 8.467 0.400 ( 8.343 0.000 -4.709) 9.580 0.484 ( 5.104 0.000 6.192) 8.024 0.619 ( 5.918 0.000 8.100) 10.032 0.700 ( 3.544 0.000 -3.361) 4.884 0.721 ( 4.757 0.000 -8.916) 10.106 0.882 ( 2.038 0.000 7.267) 7.547 0.885 ( 0.361 0.000 -2.165) 2.195 0.895 ( 1.177 0.000 2.378) 2.654 0.917 ( 0.398 0.000 1.946) 1.986 0.957 ( -0.859 0.000 -0.955) 1.284 1.040 ( -0.190 0.000 2.061) 2.070 1.105 ( -4.571 0.000 0.120) 4.572 1.126 ( -1.155 0.000 -1.689) 2.046 1.163 ( -3.506 0.000 1.212) 3.710 1.201 ( -1.230 0.000 -0.714) 1.422 1.261 ( -0.254 0.000 4.978) 4.984 1.291 ( -0.262 0.000 -0.515) 0.578 1.328 ( -1.021 0.000 0.548) 1.158 1.354 ( -1.366 0.000 1.955) 2.385 1.376 ( -0.231 0.000 -1.405) 1.424 1.414 ( 1.046 0.000 -1.796) 2.078 1.471 ( -0.620 0.000 1.439) 1.567 1.490 ( 1.387 0.000 0.167) 1.397 1.621 ( -1.806 0.000 -0.202) 1.817 1.668 ( 2.355 0.000 -1.714) 2.912 1.775 ( -0.347 0.000 0.850) 0.918 1.826 ( 4.313 0.000 -0.732) 4.374 1.839 ( 1.337 0.000 -1.945) 2.360 1.862 ( 0.647 0.000 -0.135) 0.661 1.897 ( 1.624 0.000 2.410) 2.906 1.914 ( 2.525 0.000 -2.295) 3.412 1.936 ( 1.870 0.000 1.162) 2.201 1.949 ( 3.766 0.000 -2.273) 4.399 2.145 ( 1.492 0.000 -0.222) 1.509 2.182 ( 0.676 0.000 -0.651) 0.938 2.206 ( 0.034 0.000 2.550) 2.550 2.237 ( 1.170 0.000 6.868) 6.967 2.306 ( -0.231 0.000 1.566) 1.583 2.308 ( 1.271 0.000 -0.511) 1.370 2.368 ( -0.153 0.000 -0.360) 0.391 2.372 ( -0.292 0.000 1.610) 1.636 2.435 ( -0.302 0.000 0.429) 0.525 2.447 ( 1.064 0.000 0.416) 1.143 2.687 ( 1.364 0.000 -2.333) 2.702 2.695 ( -0.775 0.000 2.417) 2.538 2.854 ( -1.423 0.000 0.933) 1.702 2.887 ( 0.128 0.000 0.272) 0.301 3.211 ( -0.271 0.000 -8.279) 8.284 3.274 ( -0.285 0.000 -3.423) 3.435 3.797 ( 2.679 0.000 -4.812) 5.507 3.874 ( 1.917 0.000 1.234) 2.279 4.249 ( -0.725 0.000 -0.269) 0.773 4.339 ( -0.698 0.000 5.363) 5.408 4.894 ( -0.217 0.000 0.714) 0.746 4.894 ( -0.534 0.000 1.310) 1.414 5.323 ( 0.420 0.000 -0.169) 0.453 5.328 ( 0.454 0.000 0.282) 0.534 5.734 ( 0.382 0.000 0.088) 0.392 5.737 ( 0.586 0.000 0.247) 0.636 ======================= Grid point 88 (42/54) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 9.115 0.000 -1.055) 9.176 0.522 ( 9.255 0.000 -1.867) 9.441 0.648 ( 4.905 0.000 4.947) 6.966 0.743 ( 6.145 0.000 -4.092) 7.383 0.747 ( 0.457 0.000 3.816) 3.843 0.773 ( 5.110 0.000 -0.355) 5.122 0.838 ( -1.983 0.000 -2.826) 3.452 0.889 ( -2.588 0.000 1.955) 3.243 0.961 ( 0.526 0.000 2.138) 2.202 0.964 ( 2.548 0.000 0.749) 2.656 0.994 ( 1.430 0.000 4.624) 4.840 1.036 ( -2.400 0.000 0.538) 2.459 1.062 ( 0.245 0.000 0.991) 1.021 1.090 ( -1.871 0.000 -1.543) 2.425 1.115 ( -1.341 0.000 1.028) 1.689 1.166 ( -1.761 0.000 -0.170) 1.769 1.219 ( -4.369 0.000 -0.716) 4.427 1.277 ( -1.907 0.000 2.306) 2.992 1.325 ( -1.025 0.000 -0.779) 1.287 1.357 ( -0.982 0.000 0.694) 1.202 1.399 ( 3.079 0.000 -1.119) 3.276 1.414 ( -0.190 0.000 -0.140) 0.236 1.459 ( -1.832 0.000 0.307) 1.857 1.495 ( 0.014 0.000 -2.320) 2.320 1.601 ( -0.297 0.000 1.480) 1.509 1.700 ( 2.829 0.000 -0.708) 2.917 1.783 ( -0.397 0.000 2.350) 2.384 1.828 ( 1.479 0.000 -3.374) 3.684 1.895 ( 2.174 0.000 1.003) 2.394 1.912 ( 4.968 0.000 0.139) 4.970 1.941 ( 1.884 0.000 0.521) 1.955 1.945 ( 2.708 0.000 -1.613) 3.152 1.990 ( 4.043 0.000 -0.442) 4.067 2.007 ( 4.307 0.000 -1.329) 4.507 2.191 ( 1.777 0.000 0.743) 1.926 2.214 ( 2.276 0.000 4.091) 4.681 2.229 ( 0.350 0.000 1.177) 1.228 2.319 ( 0.589 0.000 1.720) 1.818 2.329 ( 1.632 0.000 -0.458) 1.695 2.343 ( 1.444 0.000 5.665) 5.846 2.356 ( -0.598 0.000 -0.361) 0.698 2.400 ( 0.314 0.000 3.747) 3.760 2.440 ( -0.092 0.000 1.986) 1.988 2.488 ( 1.511 0.000 2.889) 3.260 2.689 ( 1.892 0.000 -2.136) 2.853 2.715 ( -0.114 0.000 2.703) 2.705 2.851 ( -1.489 0.000 3.290) 3.612 2.879 ( -0.904 0.000 -0.601) 1.085 3.106 ( 0.412 0.000 -10.996) 11.004 3.198 ( -1.279 0.000 -7.947) 8.049 3.815 ( 4.130 0.000 -3.041) 5.129 3.911 ( 2.584 0.000 -1.477) 2.976 4.254 ( -0.765 0.000 3.172) 3.263 4.364 ( -2.118 0.000 3.732) 4.291 4.899 ( -0.298 0.000 1.096) 1.136 4.901 ( -0.690 0.000 1.842) 1.967 5.331 ( 0.632 0.000 -0.137) 0.646 5.341 ( 0.559 0.000 0.406) 0.691 5.744 ( 0.667 0.000 0.182) 0.691 5.755 ( 0.792 0.000 0.795) 1.122 ======================= Grid point 89 (43/54) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 7.199 0.000 0.708) 7.234 0.642 ( 3.023 0.000 1.358) 3.314 0.714 ( 0.657 0.000 1.268) 1.429 0.716 ( -4.247 0.000 1.024) 4.369 0.761 ( -0.328 0.000 -2.638) 2.659 0.844 ( 2.724 0.000 -0.992) 2.899 0.870 ( 5.557 0.000 1.933) 5.884 0.872 ( -1.810 0.000 1.735) 2.508 0.962 ( -1.379 0.000 0.370) 1.428 0.976 ( -1.314 0.000 -0.260) 1.339 1.041 ( -0.184 0.000 -0.310) 0.360 1.044 ( 1.234 0.000 2.639) 2.913 1.068 ( 1.719 0.000 0.538) 1.801 1.090 ( 0.123 0.000 1.654) 1.659 1.114 ( 0.907 0.000 -0.264) 0.945 1.145 ( -0.516 0.000 0.893) 1.031 1.189 ( 0.294 0.000 0.861) 0.910 1.264 ( -1.648 0.000 0.526) 1.730 1.279 ( -2.428 0.000 -0.855) 2.574 1.315 ( -3.851 0.000 -2.095) 4.383 1.380 ( 0.928 0.000 -3.864) 3.974 1.420 ( 0.160 0.000 -2.961) 2.965 1.449 ( -1.566 0.000 2.870) 3.270 1.451 ( 0.779 0.000 -3.240) 3.332 1.645 ( 2.042 0.000 2.584) 3.294 1.726 ( 0.759 0.000 -1.142) 1.371 1.815 ( -0.172 0.000 3.825) 3.829 1.830 ( 1.260 0.000 -0.941) 1.573 1.937 ( 1.106 0.000 1.002) 1.493 1.961 ( 1.871 0.000 -2.588) 3.193 1.976 ( 0.971 0.000 1.086) 1.456 1.976 ( 3.089 0.000 -1.549) 3.456 2.055 ( 2.721 0.000 -0.609) 2.788 2.059 ( 2.977 0.000 0.705) 3.059 2.223 ( 1.426 0.000 0.086) 1.429 2.240 ( -0.080 0.000 0.440) 0.447 2.305 ( 1.361 0.000 3.370) 3.635 2.334 ( 0.350 0.000 -0.543) 0.646 2.342 ( 0.648 0.000 1.107) 1.282 2.376 ( 2.164 0.000 2.213) 3.095 2.389 ( 0.841 0.000 -0.318) 0.900 2.451 ( -0.533 0.000 4.098) 4.133 2.498 ( 1.492 0.000 5.472) 5.672 2.546 ( 0.176 0.000 4.299) 4.303 2.721 ( 3.643 0.000 -0.056) 3.643 2.748 ( 0.469 0.000 3.019) 3.055 2.845 ( -1.360 0.000 -2.000) 2.419 2.860 ( -2.935 0.000 4.214) 5.136 3.008 ( 1.535 0.000 -9.875) 9.994 3.078 ( -2.303 0.000 -7.690) 8.027 3.867 ( 4.173 0.000 -1.272) 4.362 3.931 ( 0.968 0.000 -0.975) 1.374 4.280 ( 0.157 0.000 2.531) 2.536 4.348 ( -2.907 0.000 1.848) 3.445 4.905 ( -0.115 0.000 0.720) 0.729 4.907 ( -0.528 0.000 1.290) 1.394 5.340 ( 0.549 0.000 0.012) 0.549 5.351 ( 0.155 0.000 0.129) 0.201 5.759 ( 0.656 0.000 0.390) 0.763 5.774 ( 0.215 0.000 0.641) 0.676 ======================= Grid point 90 (44/54) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -1.688 0.000 -0.455) 1.748 0.637 ( 1.689 0.000 0.455) 1.749 0.712 ( -2.051 0.000 -1.955) 2.834 0.712 ( 2.054 0.000 1.955) 2.835 0.780 ( -3.272 0.000 -2.578) 4.165 0.780 ( 3.272 0.000 2.578) 4.166 0.926 ( -2.886 0.000 -0.263) 2.898 0.926 ( 2.886 0.000 0.263) 2.898 0.950 ( -2.055 0.000 0.043) 2.055 0.950 ( 2.055 0.000 -0.042) 2.056 1.066 ( -2.504 0.000 -0.194) 2.512 1.066 ( 2.500 0.000 0.201) 2.508 1.077 ( 1.423 0.000 -2.605) 2.968 1.077 ( -1.416 0.000 2.599) 2.960 1.177 ( 0.302 0.000 -3.275) 3.289 1.177 ( -0.303 0.000 3.273) 3.287 1.185 ( -4.475 0.000 -1.670) 4.776 1.185 ( 4.477 0.000 1.671) 4.778 1.259 ( 1.098 0.000 -3.330) 3.506 1.259 ( -1.098 0.000 3.330) 3.506 1.380 ( -1.238 0.000 -0.022) 1.238 1.380 ( 1.239 0.000 0.023) 1.239 1.451 ( 1.643 0.000 -2.617) 3.090 1.452 ( -1.642 0.000 2.616) 3.089 1.703 ( -1.441 0.000 -1.915) 2.397 1.703 ( 1.442 0.000 1.915) 2.397 1.837 ( 0.525 0.000 -1.231) 1.338 1.837 ( -0.524 0.000 1.231) 1.338 1.957 ( 0.571 0.000 -2.094) 2.170 1.957 ( -0.571 0.000 2.093) 2.170 1.992 ( 1.535 0.000 -2.701) 3.107 1.992 ( -1.532 0.000 2.700) 3.105 2.084 ( 0.920 0.000 -0.703) 1.158 2.084 ( -0.920 0.000 0.703) 1.158 2.238 ( -0.450 0.000 0.093) 0.460 2.238 ( 0.454 0.000 -0.093) 0.463 2.326 ( -0.358 0.000 -0.435) 0.564 2.326 ( 0.361 0.000 0.437) 0.566 2.380 ( -0.024 0.000 -2.624) 2.624 2.380 ( 0.029 0.000 2.621) 2.621 2.443 ( -2.519 0.000 -0.522) 2.572 2.443 ( 2.523 0.000 0.522) 2.577 2.561 ( -1.455 0.000 -0.244) 1.476 2.561 ( 1.456 0.000 0.246) 1.477 2.793 ( -0.627 0.000 -2.487) 2.565 2.793 ( 0.643 0.000 2.503) 2.584 2.810 ( -4.642 0.000 0.189) 4.645 2.810 ( 4.632 0.000 -0.205) 4.636 2.986 ( -3.032 0.000 0.631) 3.097 2.986 ( 3.032 0.000 -0.631) 3.097 3.917 ( -2.143 0.000 0.171) 2.150 3.917 ( 2.143 0.000 -0.171) 2.150 4.313 ( -2.019 0.000 -0.135) 2.023 4.313 ( 2.019 0.000 0.135) 2.023 4.909 ( 0.196 0.000 -0.222) 0.296 4.909 ( -0.196 0.000 0.222) 0.296 5.349 ( -0.267 0.000 -0.191) 0.328 5.349 ( 0.268 0.000 0.191) 0.329 5.773 ( -0.384 0.000 -0.345) 0.516 5.773 ( 0.386 0.000 0.345) 0.518 ======================= Grid point 95 (45/54) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( -1.962 6.124 -4.761) 8.001 0.389 ( 1.962 6.124 4.761) 8.001 0.541 ( -2.046 6.866 -4.224) 8.317 0.541 ( 2.048 6.866 4.224) 8.317 0.709 ( -0.424 -0.341 -3.259) 3.304 0.709 ( 0.424 -0.341 3.259) 3.305 0.814 ( 0.462 -1.144 -5.002) 5.152 0.814 ( -0.462 -1.145 5.002) 5.152 0.907 ( 1.319 0.637 -2.625) 3.006 0.907 ( -1.320 0.637 2.625) 3.006 0.983 ( -0.566 -1.951 -3.025) 3.643 0.983 ( 0.568 -1.951 3.025) 3.644 1.120 ( 1.083 -2.995 -1.926) 3.722 1.120 ( -1.083 -2.995 1.926) 3.722 1.187 ( -1.862 -0.126 -0.829) 2.042 1.187 ( 1.864 -0.126 0.829) 2.044 1.257 ( -0.504 -0.236 -2.353) 2.418 1.257 ( 0.504 -0.236 2.353) 2.418 1.346 ( -0.320 0.114 0.063) 0.345 1.346 ( 0.319 0.114 -0.063) 0.345 1.435 ( 0.317 0.838 -1.507) 1.753 1.435 ( -0.318 0.838 1.506) 1.753 1.458 ( -0.256 0.176 -1.552) 1.582 1.458 ( 0.258 0.176 1.552) 1.583 1.626 ( -0.654 -2.010 -0.688) 2.223 1.626 ( 0.654 -2.010 0.688) 2.223 1.777 ( -1.471 -0.089 0.063) 1.475 1.777 ( 1.471 -0.089 -0.063) 1.475 1.852 ( -0.164 0.287 -1.491) 1.527 1.852 ( 0.164 0.287 1.491) 1.527 1.882 ( -1.625 0.109 -0.719) 1.780 1.882 ( 1.624 0.109 0.719) 1.779 1.924 ( 0.172 -0.328 -1.062) 1.124 1.924 ( -0.173 -0.328 1.062) 1.125 2.153 ( 0.847 -0.338 -4.844) 4.929 2.153 ( -0.847 -0.338 4.844) 4.929 2.199 ( -0.593 0.832 -1.257) 1.620 2.199 ( 0.592 0.832 1.257) 1.620 2.298 ( 0.072 -0.186 -1.166) 1.183 2.298 ( -0.071 -0.186 1.166) 1.183 2.378 ( 0.712 0.659 -1.081) 1.453 2.378 ( -0.712 0.658 1.082) 1.453 2.433 ( -0.058 -0.246 -0.529) 0.586 2.433 ( 0.058 -0.246 0.529) 0.586 2.699 ( 1.173 0.971 -2.296) 2.755 2.699 ( -1.172 0.970 2.296) 2.755 2.853 ( -0.460 -1.801 -0.211) 1.871 2.853 ( 0.460 -1.801 0.211) 1.871 3.277 ( -0.267 0.022 -2.207) 2.223 3.277 ( 0.267 0.022 2.207) 2.223 3.865 ( 0.221 3.393 -4.372) 5.538 3.865 ( -0.220 3.393 4.372) 5.538 4.259 ( -0.215 -2.313 -4.272) 4.863 4.259 ( 0.215 -2.314 4.272) 4.863 4.888 ( 0.000 -0.305 -0.204) 0.367 4.888 ( -0.000 -0.305 0.204) 0.367 5.323 ( -0.031 0.130 -0.141) 0.194 5.323 ( 0.031 0.130 0.141) 0.194 5.732 ( -0.082 0.091 -0.028) 0.126 5.732 ( 0.082 0.091 0.028) 0.125 ======================= Grid point 97 (46/54) ======================= q-point: ( 0.12 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 2.564 5.422 -4.860) 7.719 0.502 ( 6.144 5.716 1.824) 8.587 0.523 ( 2.534 4.008 2.012) 5.151 0.663 ( 3.572 1.080 3.085) 4.843 0.713 ( 4.624 2.860 -1.212) 5.571 0.726 ( 3.888 1.223 -4.501) 6.072 0.844 ( 2.809 -2.789 3.705) 5.421 0.858 ( -0.164 -1.765 2.244) 2.859 0.897 ( 0.688 -0.297 -3.327) 3.410 0.927 ( 0.228 0.305 2.790) 2.816 0.953 ( -0.220 -0.101 0.379) 0.450 1.015 ( -0.069 -2.257 1.422) 2.668 1.090 ( -3.120 -1.762 1.747) 3.986 1.123 ( -0.106 -0.631 -0.935) 1.133 1.148 ( -3.015 -0.150 0.915) 3.154 1.219 ( -1.230 0.791 -0.986) 1.764 1.240 ( 0.930 -1.216 3.361) 3.693 1.284 ( -1.933 -1.583 2.284) 3.385 1.332 ( -1.102 0.861 0.379) 1.449 1.343 ( -0.808 -0.473 0.505) 1.064 1.391 ( -0.892 1.046 -1.779) 2.248 1.424 ( 0.782 0.830 -2.184) 2.464 1.469 ( -0.709 -0.241 1.491) 1.669 1.486 ( 1.727 -0.178 -0.635) 1.849 1.606 ( -0.577 -1.262 -0.097) 1.391 1.658 ( 2.616 -1.444 -0.883) 3.116 1.764 ( -0.338 -0.212 0.513) 0.650 1.817 ( 3.202 -0.709 -1.060) 3.447 1.848 ( 1.202 0.568 -1.232) 1.813 1.869 ( 1.161 0.659 0.223) 1.353 1.890 ( 1.937 -0.269 0.616) 2.050 1.915 ( 1.407 -0.243 -0.795) 1.634 1.931 ( 2.955 -0.274 0.908) 3.104 1.953 ( 3.270 0.075 -1.739) 3.705 2.148 ( 1.357 0.274 0.300) 1.417 2.182 ( 0.402 0.061 0.021) 0.407 2.219 ( 0.085 0.425 5.523) 5.540 2.234 ( 1.648 0.552 2.819) 3.311 2.296 ( 0.549 -0.514 0.302) 0.810 2.324 ( 1.090 0.494 1.260) 1.738 2.373 ( -1.286 0.281 1.031) 1.672 2.380 ( 0.621 0.811 -0.271) 1.056 2.427 ( -0.303 -0.380 0.591) 0.766 2.452 ( 1.270 0.139 0.583) 1.404 2.694 ( 0.708 0.800 -1.540) 1.874 2.709 ( -0.091 1.150 1.641) 2.006 2.837 ( -1.348 -1.461 1.067) 2.256 2.864 ( 0.256 -1.978 0.106) 1.997 3.215 ( -0.330 0.366 -8.089) 8.104 3.267 ( -0.301 -0.652 -4.212) 4.273 3.833 ( 1.941 3.098 -4.650) 5.915 3.904 ( 1.390 2.453 0.621) 2.887 4.229 ( -0.509 -1.585 0.289) 1.690 4.311 ( -0.575 -2.483 5.255) 5.841 4.889 ( -0.354 -0.257 1.051) 1.139 4.894 ( -0.271 -0.170 1.150) 1.194 5.324 ( 0.338 0.119 -0.049) 0.361 5.329 ( 0.478 0.086 0.132) 0.503 5.734 ( 0.313 0.045 0.075) 0.325 5.738 ( 0.511 0.045 0.256) 0.573 ======================= Grid point 98 (47/54) ======================= q-point: ( 0.25 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 6.751 0.935 -3.003) 7.448 0.600 ( 6.102 3.110 -0.606) 6.876 0.651 ( 5.026 0.506 4.665) 6.876 0.724 ( 0.160 -1.879 1.250) 2.263 0.745 ( 3.666 1.689 -0.889) 4.133 0.822 ( 2.660 1.954 1.729) 3.726 0.854 ( -0.321 2.182 -2.661) 3.456 0.863 ( 0.154 -1.731 1.171) 2.095 0.921 ( 2.769 -3.208 1.262) 4.421 0.949 ( -0.196 -0.879 1.767) 1.983 0.996 ( 0.020 -0.128 3.654) 3.656 1.023 ( 1.210 -0.962 0.372) 1.590 1.075 ( -0.736 1.391 0.699) 1.722 1.097 ( -2.612 0.945 -0.287) 2.793 1.118 ( -0.556 -0.089 1.661) 1.753 1.182 ( -2.420 0.077 -0.190) 2.429 1.214 ( -4.055 0.234 -1.707) 4.406 1.265 ( -0.931 -1.506 2.221) 2.840 1.318 ( -1.238 -0.215 -0.860) 1.523 1.352 ( -0.781 -0.925 2.387) 2.676 1.375 ( 0.274 -0.575 -2.082) 2.177 1.426 ( 1.985 0.530 -1.454) 2.517 1.450 ( -1.964 -0.348 0.112) 1.998 1.502 ( 0.528 0.195 -1.427) 1.534 1.615 ( 1.196 0.926 1.058) 1.845 1.693 ( 2.737 -0.926 -1.227) 3.139 1.778 ( 0.282 -0.057 2.172) 2.191 1.836 ( 0.987 0.151 -1.725) 1.993 1.870 ( 2.551 -0.902 -0.731) 2.803 1.918 ( 3.368 0.040 0.242) 3.377 1.928 ( 2.479 -0.712 -0.492) 2.626 1.948 ( 2.914 0.279 -0.905) 3.064 1.994 ( 3.353 -0.340 -1.671) 3.762 2.006 ( 4.009 -0.123 0.698) 4.071 2.189 ( 1.987 0.206 0.916) 2.198 2.219 ( 1.869 0.481 2.965) 3.538 2.259 ( 0.640 2.005 2.475) 3.249 2.305 ( 1.867 -1.277 1.597) 2.769 2.338 ( 1.488 0.464 4.336) 4.607 2.353 ( -0.818 0.639 1.916) 2.179 2.354 ( 0.036 0.063 0.153) 0.169 2.405 ( 1.080 0.547 2.476) 2.757 2.440 ( 0.149 0.310 2.643) 2.665 2.496 ( 1.829 0.377 2.425) 3.061 2.693 ( 1.123 0.593 -1.345) 1.850 2.732 ( 0.539 1.265 1.890) 2.337 2.832 ( -1.424 -1.601 2.308) 3.149 2.862 ( -0.576 -1.443 0.148) 1.561 3.109 ( 0.350 0.328 -11.126) 11.136 3.184 ( -1.043 -1.172 -8.637) 8.779 3.835 ( 3.006 1.766 -3.077) 4.650 3.923 ( 1.564 0.763 -1.758) 2.474 4.245 ( -0.301 -0.578 3.465) 3.525 4.340 ( -1.666 -2.036 3.805) 4.626 4.897 ( -0.366 -0.084 1.531) 1.576 4.902 ( -0.505 -0.017 1.547) 1.628 5.332 ( 0.587 0.124 -0.032) 0.601 5.340 ( 0.565 -0.042 0.202) 0.602 5.743 ( 0.563 -0.081 0.146) 0.588 5.754 ( 0.633 -0.176 0.646) 0.922 ======================= Grid point 99 (48/54) ======================= q-point: ( 0.38 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( 5.933 -2.409 -0.761) 6.448 0.655 ( -4.113 -3.300 0.153) 5.275 0.702 ( 2.297 0.597 2.003) 3.105 0.766 ( 2.527 -0.252 0.913) 2.698 0.782 ( -0.551 4.562 1.641) 4.879 0.852 ( 2.973 1.336 -0.082) 3.260 0.869 ( -1.766 -0.072 1.667) 2.429 0.903 ( 4.668 2.124 -0.478) 5.151 0.952 ( -0.819 -0.312 1.291) 1.560 0.967 ( 1.271 -1.025 -0.427) 1.687 1.014 ( 0.189 -2.064 1.166) 2.378 1.041 ( -1.539 -0.170 0.468) 1.617 1.066 ( 1.196 0.278 1.242) 1.746 1.085 ( -0.669 0.189 1.218) 1.402 1.104 ( -1.111 -0.431 -0.370) 1.248 1.160 ( 0.156 -1.373 -0.279) 1.410 1.175 ( -0.534 0.573 0.603) 0.988 1.262 ( -1.425 -1.540 -1.291) 2.463 1.279 ( -1.004 1.164 0.418) 1.593 1.323 ( -3.032 0.489 -0.613) 3.132 1.370 ( 0.951 -0.726 -1.902) 2.247 1.407 ( -0.834 -0.750 -1.891) 2.199 1.453 ( 1.620 0.825 -1.160) 2.156 1.479 ( -0.997 1.363 -0.303) 1.716 1.660 ( 2.060 1.091 1.465) 2.753 1.717 ( 1.245 -0.758 -1.237) 1.912 1.812 ( 0.234 -0.106 2.855) 2.866 1.836 ( 0.476 0.407 -0.448) 0.770 1.908 ( 1.525 -1.681 0.924) 2.451 1.952 ( 1.756 -0.640 -2.131) 2.835 1.963 ( 1.969 -0.987 -0.393) 2.237 1.983 ( 2.041 0.017 -1.628) 2.611 2.035 ( 2.433 -0.712 0.504) 2.585 2.067 ( 2.263 0.064 -0.034) 2.264 2.230 ( 2.005 0.519 -0.055) 2.072 2.252 ( 0.113 0.243 0.579) 0.638 2.311 ( 0.893 0.454 1.578) 1.869 2.332 ( -0.776 -0.239 0.349) 0.883 2.357 ( 1.542 1.069 1.872) 2.651 2.379 ( 1.493 0.956 2.297) 2.902 2.403 ( 1.649 0.902 1.221) 2.241 2.464 ( -0.360 1.003 4.882) 4.997 2.495 ( 1.433 -0.074 4.755) 4.966 2.550 ( 0.408 0.123 3.104) 3.133 2.716 ( 2.408 0.041 0.445) 2.449 2.767 ( 1.166 1.129 2.064) 2.626 2.821 ( -1.542 -1.691 -0.100) 2.290 2.855 ( -1.853 -0.580 2.195) 2.931 3.007 ( 1.362 0.042 -9.959) 10.052 3.065 ( -1.805 -1.139 -8.175) 8.449 3.867 ( 3.148 0.134 -1.302) 3.409 3.924 ( 0.194 -0.666 -0.979) 1.200 4.280 ( 0.439 0.099 2.578) 2.617 4.336 ( -2.207 -1.020 1.989) 3.141 4.906 ( -0.170 0.040 0.923) 0.940 4.908 ( -0.433 0.034 1.123) 1.204 5.342 ( 0.495 0.108 0.025) 0.507 5.349 ( 0.243 -0.112 0.027) 0.268 5.755 ( 0.567 -0.285 0.279) 0.694 5.768 ( 0.161 -0.500 0.446) 0.689 ======================= Grid point 100 (49/54) ======================= q-point: (-0.50 0.20 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( -1.665 -3.100 -0.512) 3.555 0.567 ( 1.668 -3.094 0.512) 3.552 0.760 ( -0.890 0.464 -2.382) 2.585 0.760 ( 0.888 0.464 2.381) 2.583 0.813 ( -1.249 3.081 -2.681) 4.271 0.813 ( 1.248 3.082 2.680) 4.271 0.924 ( -2.497 0.505 -0.620) 2.622 0.924 ( 2.498 0.505 0.620) 2.623 0.960 ( 0.559 0.636 -1.135) 1.416 0.960 ( -0.558 0.635 1.136) 1.416 1.048 ( -1.949 -2.417 -0.687) 3.181 1.049 ( 1.956 -2.417 0.685) 3.184 1.062 ( 0.972 -0.636 -3.527) 3.713 1.062 ( -0.977 -0.636 3.529) 3.716 1.142 ( -1.165 -0.594 -2.288) 2.636 1.142 ( 1.166 -0.592 2.286) 2.634 1.196 ( -2.062 -0.048 -2.009) 2.879 1.196 ( 2.062 -0.051 2.010) 2.880 1.284 ( 0.799 1.134 -2.803) 3.128 1.284 ( -0.799 1.133 2.804) 3.128 1.376 ( -0.358 -0.352 -0.466) 0.685 1.376 ( 0.358 -0.352 0.467) 0.686 1.467 ( 1.564 1.249 -1.826) 2.709 1.467 ( -1.562 1.248 1.826) 2.708 1.705 ( -0.882 0.099 -1.581) 1.813 1.705 ( 0.883 0.098 1.581) 1.814 1.835 ( 0.212 -0.164 -1.145) 1.176 1.835 ( -0.212 -0.163 1.143) 1.174 1.941 ( -0.167 -0.999 -2.224) 2.443 1.941 ( 0.170 -1.001 2.223) 2.444 1.984 ( 1.312 -0.932 -2.722) 3.162 1.984 ( -1.308 -0.930 2.723) 3.161 2.074 ( -0.755 -0.378 -0.845) 1.194 2.074 ( 0.754 -0.379 0.844) 1.194 2.252 ( 0.448 0.579 -0.624) 0.962 2.252 ( -0.447 0.575 0.624) 0.959 2.323 ( -0.089 -0.196 -0.182) 0.282 2.323 ( 0.095 -0.198 0.184) 0.287 2.393 ( -0.157 1.228 -1.608) 2.029 2.393 ( 0.161 1.229 1.602) 2.025 2.461 ( -2.614 1.467 -0.217) 3.005 2.461 ( 2.620 1.464 0.218) 3.009 2.557 ( -0.811 -0.385 -1.242) 1.533 2.557 ( 0.811 -0.386 1.245) 1.535 2.774 ( 0.830 -1.055 1.385) 1.929 2.775 ( -0.818 -1.051 -1.389) 1.924 2.822 ( -2.372 0.580 -1.071) 2.667 2.822 ( 2.367 0.580 1.076) 2.664 2.978 ( -2.173 -0.611 0.391) 2.291 2.978 ( 2.173 -0.611 -0.391) 2.291 3.905 ( -1.873 -0.941 0.151) 2.102 3.905 ( 1.873 -0.941 -0.151) 2.102 4.312 ( -1.579 -0.047 -0.114) 1.584 4.312 ( 1.579 -0.047 0.113) 1.584 4.910 ( 0.152 0.053 -0.186) 0.246 4.910 ( -0.152 0.053 0.186) 0.246 5.349 ( -0.179 -0.001 -0.154) 0.236 5.349 ( 0.180 -0.001 0.154) 0.237 5.767 ( -0.302 -0.501 -0.273) 0.645 5.767 ( 0.304 -0.501 0.272) 0.647 ======================= Grid point 105 (50/54) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -0.706 2.062 -2.674) 3.450 0.486 ( 0.706 2.063 2.675) 3.451 0.687 ( 1.520 2.436 -3.799) 4.762 0.687 ( -1.521 2.437 3.798) 4.762 0.726 ( -2.068 4.559 -2.934) 5.803 0.726 ( 2.068 4.559 2.934) 5.803 0.808 ( 0.639 0.025 -2.911) 2.980 0.808 ( -0.639 0.025 2.911) 2.980 0.895 ( -1.430 -2.726 -1.465) 3.410 0.895 ( 1.431 -2.727 1.465) 3.410 0.952 ( 0.666 0.954 -3.911) 4.080 0.952 ( -0.666 0.954 3.912) 4.081 1.038 ( 1.772 -3.904 -2.375) 4.901 1.038 ( -1.772 -3.904 2.375) 4.901 1.181 ( -1.156 -0.275 -0.174) 1.201 1.181 ( 1.157 -0.275 0.174) 1.202 1.247 ( 0.109 -0.430 -1.087) 1.174 1.247 ( -0.109 -0.430 1.087) 1.174 1.359 ( 0.128 0.745 -0.702) 1.032 1.359 ( -0.128 0.745 0.702) 1.032 1.450 ( -0.262 0.368 -0.838) 0.952 1.450 ( 0.262 0.368 0.839) 0.953 1.465 ( -0.833 0.395 -1.758) 1.986 1.465 ( 0.833 0.395 1.758) 1.985 1.574 ( -0.031 -1.999 -0.735) 2.130 1.574 ( 0.031 -1.999 0.735) 2.130 1.781 ( -0.751 0.292 0.070) 0.809 1.781 ( 0.751 0.292 -0.070) 0.809 1.858 ( -0.243 0.209 -0.482) 0.579 1.858 ( 0.243 0.209 0.482) 0.579 1.889 ( -0.434 0.557 -1.522) 1.678 1.889 ( 0.434 0.557 1.521) 1.677 1.909 ( 0.060 -0.872 -1.650) 1.867 1.909 ( -0.060 -0.872 1.650) 1.868 2.147 ( 0.479 -0.206 -1.985) 2.052 2.147 ( -0.478 -0.206 1.985) 2.052 2.219 ( -0.462 0.660 -0.981) 1.269 2.219 ( 0.461 0.660 0.981) 1.269 2.291 ( -0.165 -0.289 -0.831) 0.895 2.291 ( 0.166 -0.289 0.831) 0.896 2.391 ( 0.677 0.370 -0.767) 1.088 2.391 ( -0.677 0.370 0.768) 1.088 2.429 ( 0.040 -0.092 -0.381) 0.394 2.429 ( -0.040 -0.091 0.381) 0.393 2.730 ( 0.868 1.679 -1.812) 2.618 2.730 ( -0.867 1.679 1.812) 2.618 2.804 ( 0.651 -2.228 -1.013) 2.533 2.804 ( -0.651 -2.228 1.013) 2.533 3.278 ( -0.094 0.006 -0.863) 0.868 3.278 ( 0.095 0.006 0.863) 0.868 3.947 ( 0.099 3.116 -2.489) 3.990 3.947 ( -0.099 3.116 2.489) 3.990 4.199 ( -0.064 -2.434 -2.487) 3.480 4.199 ( 0.063 -2.434 2.487) 3.481 4.882 ( -0.038 -0.186 -0.091) 0.211 4.882 ( 0.038 -0.186 0.091) 0.211 5.325 ( -0.024 0.081 -0.044) 0.095 5.325 ( 0.024 0.081 0.044) 0.095 5.733 ( -0.044 0.056 -0.019) 0.073 5.733 ( 0.044 0.056 0.019) 0.073 ======================= Grid point 107 (51/54) ======================= q-point: ( 0.12 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.922 5.498 -0.992) 5.662 0.553 ( 2.798 -1.265 2.632) 4.045 0.636 ( -0.760 5.618 -3.237) 6.528 0.691 ( 1.836 2.678 -0.472) 3.281 0.747 ( -1.885 -1.265 2.287) 3.222 0.769 ( 2.297 -3.810 0.012) 4.449 0.798 ( 1.550 1.847 2.396) 3.399 0.835 ( 2.623 2.213 -0.136) 3.434 0.875 ( -0.892 -2.250 0.804) 2.550 0.923 ( 0.702 -2.231 -0.607) 2.417 0.961 ( 2.923 2.398 -0.419) 3.804 0.985 ( 0.413 0.916 2.376) 2.580 1.047 ( -0.073 -1.521 3.508) 3.825 1.079 ( 2.878 -3.459 0.126) 4.502 1.165 ( -1.854 1.589 1.723) 2.988 1.205 ( -0.315 -1.540 1.451) 2.139 1.232 ( -1.019 0.014 0.438) 1.110 1.243 ( -2.507 -1.423 2.126) 3.582 1.342 ( -0.933 0.456 -1.399) 1.742 1.349 ( -1.600 0.200 -0.972) 1.883 1.419 ( -0.716 1.351 -1.885) 2.427 1.440 ( 0.330 -0.084 -1.957) 1.987 1.466 ( -0.209 0.750 1.262) 1.483 1.485 ( 1.319 -0.205 -1.070) 1.711 1.579 ( 1.736 -0.533 0.264) 1.835 1.606 ( 2.825 -2.603 0.248) 3.849 1.777 ( 0.233 1.061 -0.125) 1.093 1.799 ( 1.516 -0.903 -1.019) 2.037 1.864 ( 1.186 0.881 -0.262) 1.500 1.877 ( 1.117 -0.116 0.167) 1.135 1.895 ( 2.841 0.457 -0.553) 2.930 1.904 ( 1.763 -0.590 0.005) 1.859 1.928 ( 2.312 0.241 0.380) 2.355 1.944 ( 2.614 -0.845 -0.883) 2.886 2.158 ( 0.783 0.665 2.163) 2.395 2.176 ( 0.272 -0.783 3.477) 3.575 2.229 ( 1.653 1.192 1.277) 2.404 2.255 ( 1.981 -0.230 1.446) 2.463 2.289 ( -0.159 0.625 0.688) 0.943 2.316 ( 0.873 -1.148 1.761) 2.276 2.385 ( -0.946 0.733 0.839) 1.462 2.395 ( 0.370 0.084 0.059) 0.384 2.430 ( 0.356 0.768 0.788) 1.156 2.448 ( 1.348 -0.563 0.626) 1.589 2.724 ( 0.276 1.793 -1.036) 2.089 2.740 ( 0.148 1.206 0.916) 1.522 2.797 ( -0.725 -1.643 0.784) 1.959 2.812 ( 0.310 -2.354 0.427) 2.412 3.228 ( -0.361 0.810 -7.322) 7.375 3.248 ( -0.330 -0.952 -5.861) 5.947 3.914 ( 0.478 3.570 -4.135) 5.484 3.951 ( 0.198 0.742 -1.908) 2.057 4.201 ( 0.111 -0.125 2.704) 2.709 4.242 ( -0.088 -3.264 4.844) 5.842 4.885 ( -0.240 -0.013 1.222) 1.245 4.888 ( -0.181 -0.244 1.266) 1.302 5.328 ( 0.312 0.164 0.017) 0.352 5.330 ( 0.410 -0.035 0.025) 0.412 5.736 ( 0.250 0.117 0.114) 0.299 5.738 ( 0.345 -0.062 0.204) 0.406 ======================= Grid point 108 (52/54) ======================= q-point: ( 0.25 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 1.129 6.255 -2.116) 6.699 0.608 ( -0.055 -4.976 0.563) 5.008 0.644 ( 2.797 1.840 0.771) 3.436 0.685 ( 0.586 -1.631 0.125) 1.738 0.787 ( 3.959 1.521 1.880) 4.639 0.834 ( 1.191 -1.588 1.377) 2.416 0.853 ( 2.243 -0.621 3.139) 3.907 0.859 ( 0.094 0.854 -0.049) 0.861 0.902 ( 2.086 0.475 2.625) 3.386 0.926 ( 0.531 -1.383 0.518) 1.570 1.007 ( 2.146 2.619 -0.367) 3.406 1.029 ( 1.425 0.740 2.603) 3.059 1.096 ( 1.638 -0.172 2.152) 2.710 1.108 ( -0.944 -0.297 -0.236) 1.017 1.135 ( -3.436 1.844 0.681) 3.958 1.167 ( -3.538 0.113 -0.386) 3.561 1.205 ( -2.066 -2.491 0.773) 3.327 1.215 ( -2.144 -1.874 -0.530) 2.897 1.321 ( -0.760 0.282 0.209) 0.837 1.328 ( -0.020 -0.546 1.295) 1.406 1.388 ( -0.964 1.223 -1.818) 2.394 1.417 ( -0.337 -1.214 -2.227) 2.559 1.467 ( 0.248 1.623 -0.014) 1.641 1.496 ( 0.902 -0.773 -1.091) 1.613 1.634 ( 3.334 0.864 0.211) 3.451 1.661 ( 3.333 -1.620 -0.741) 3.780 1.789 ( 0.538 0.971 1.332) 1.734 1.816 ( 0.837 -1.382 0.633) 1.735 1.883 ( 1.956 1.300 -2.027) 3.102 1.906 ( 2.341 -0.822 -0.854) 2.624 1.931 ( 2.833 0.716 -1.715) 3.388 1.951 ( 3.316 -0.563 -1.739) 3.787 1.980 ( 2.818 -0.044 0.354) 2.840 1.995 ( 3.542 -0.872 1.413) 3.912 2.204 ( 1.890 1.042 1.053) 2.401 2.223 ( 1.355 -0.401 1.827) 2.310 2.291 ( 2.093 0.371 3.554) 4.142 2.301 ( 0.073 1.577 2.147) 2.665 2.318 ( 1.713 -1.330 4.792) 5.260 2.337 ( -0.429 -1.278 0.598) 1.474 2.391 ( 0.321 1.675 1.959) 2.598 2.414 ( 0.934 -0.234 1.887) 2.118 2.463 ( 1.301 1.631 2.668) 3.387 2.493 ( 1.932 -0.778 2.274) 3.084 2.719 ( 0.535 1.758 -0.911) 2.051 2.753 ( 0.472 -0.234 0.510) 0.733 2.797 ( -0.586 -0.433 1.477) 1.647 2.824 ( -0.114 -1.865 1.423) 2.349 3.124 ( 0.016 1.042 -10.967) 11.016 3.153 ( -0.522 -1.494 -10.010) 10.135 3.885 ( 0.743 2.482 -2.987) 3.954 3.926 ( -0.074 -0.859 -2.515) 2.658 4.244 ( 0.371 0.883 3.992) 4.105 4.286 ( -0.452 -2.573 4.005) 4.782 4.897 ( -0.317 0.079 1.680) 1.712 4.900 ( -0.370 -0.138 1.621) 1.668 5.336 ( 0.539 0.173 0.030) 0.567 5.339 ( 0.547 -0.113 0.024) 0.559 5.743 ( 0.381 0.129 0.170) 0.437 5.748 ( 0.399 -0.282 0.363) 0.609 ======================= Grid point 109 (53/54) ======================= q-point: ( 0.38 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 2.712 2.874 -1.384) 4.187 0.572 ( -2.041 -4.174 -0.957) 4.744 0.714 ( 2.135 0.782 2.568) 3.430 0.739 ( 2.086 -1.396 1.980) 3.197 0.831 ( -0.886 0.825 1.941) 2.288 0.855 ( -0.620 -1.167 1.384) 1.913 0.891 ( 3.360 1.373 1.053) 3.779 0.922 ( 2.510 -1.632 0.936) 3.136 0.957 ( 0.276 0.783 1.846) 2.025 0.970 ( 2.917 0.657 2.066) 3.635 1.002 ( -0.724 1.939 -1.949) 2.843 1.046 ( -4.263 -0.266 0.063) 4.271 1.065 ( -0.568 -0.072 -0.926) 1.089 1.073 ( -1.620 0.075 1.888) 2.489 1.124 ( -0.437 1.390 0.437) 1.522 1.148 ( -0.008 0.119 -0.731) 0.741 1.168 ( 0.923 -0.382 -0.964) 1.388 1.210 ( 0.600 -3.032 -0.775) 3.186 1.305 ( -1.352 1.142 0.706) 1.905 1.326 ( -2.422 -0.508 0.881) 2.626 1.363 ( 0.173 0.521 -1.026) 1.164 1.386 ( -0.857 -1.184 -1.455) 2.063 1.479 ( 1.275 1.304 -0.483) 1.887 1.496 ( 0.080 0.006 -0.145) 0.166 1.681 ( 2.239 0.754 -0.315) 2.383 1.698 ( 2.032 -0.877 -1.170) 2.504 1.816 ( 0.333 0.534 1.823) 1.929 1.834 ( 0.032 -0.826 0.882) 1.209 1.898 ( 1.489 1.045 -0.142) 1.824 1.932 ( 1.556 -1.543 -0.400) 2.228 1.950 ( 1.644 0.204 -2.633) 3.111 1.966 ( 1.600 -1.157 -2.756) 3.390 2.040 ( 2.675 0.895 0.802) 2.933 2.060 ( 2.203 -0.733 0.518) 2.379 2.239 ( 1.637 0.264 -0.160) 1.665 2.246 ( 0.676 -0.430 0.080) 0.805 2.319 ( 0.170 0.353 0.328) 0.511 2.327 ( -0.809 -0.296 0.374) 0.939 2.377 ( 2.244 0.938 3.832) 4.538 2.394 ( 0.988 -0.349 3.503) 3.656 2.436 ( 1.736 2.075 3.342) 4.300 2.470 ( 1.646 -0.777 4.248) 4.621 2.513 ( 0.156 1.672 2.899) 3.350 2.543 ( 0.390 -0.824 2.344) 2.515 2.730 ( 1.311 1.185 0.095) 1.769 2.764 ( 0.416 -1.654 -0.105) 1.709 2.809 ( -0.173 1.003 1.932) 2.184 2.835 ( -0.792 -1.166 1.928) 2.388 3.014 ( 0.592 0.635 -9.866) 9.904 3.036 ( -0.648 -1.302 -9.182) 9.297 3.877 ( 0.889 0.848 -1.263) 1.762 3.902 ( -0.479 -1.233 -1.093) 1.716 4.288 ( 0.491 0.664 2.508) 2.641 4.310 ( -0.648 -1.230 2.275) 2.667 4.907 ( -0.230 0.062 1.057) 1.084 4.908 ( -0.313 -0.017 1.051) 1.097 5.344 ( 0.419 0.126 -0.001) 0.437 5.347 ( 0.348 -0.108 -0.045) 0.367 5.751 ( 0.319 -0.005 0.145) 0.350 5.756 ( 0.136 -0.451 0.197) 0.511 ======================= Grid point 110 (54/54) ======================= q-point: (-0.50 0.40 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -1.460 -0.661 -0.244) 1.621 0.528 ( 1.466 -0.656 0.243) 1.624 0.757 ( 0.933 -0.246 0.005) 0.965 0.757 ( -0.935 -0.244 -0.005) 0.966 0.845 ( -0.571 0.069 -1.090) 1.232 0.845 ( 0.572 0.070 1.090) 1.233 0.946 ( -0.361 0.909 -2.483) 2.669 0.946 ( 0.358 0.906 2.484) 2.668 0.968 ( -1.080 -0.886 -1.557) 2.092 0.968 ( 1.085 -0.883 1.553) 2.091 1.018 ( -0.062 1.359 -1.973) 2.397 1.018 ( 0.061 1.353 1.975) 2.395 1.050 ( 0.022 -0.815 -2.905) 3.018 1.050 ( -0.019 -0.815 2.908) 3.020 1.137 ( 1.054 -0.280 -1.550) 1.895 1.137 ( -1.054 -0.283 1.546) 1.893 1.194 ( 1.712 -0.058 -0.230) 1.729 1.194 ( -1.710 -0.049 0.232) 1.727 1.299 ( 0.636 0.473 -1.600) 1.786 1.300 ( -0.634 0.475 1.600) 1.785 1.363 ( -0.464 -0.621 -0.028) 0.775 1.364 ( 0.464 -0.619 0.027) 0.774 1.493 ( 0.518 0.810 -0.641) 1.156 1.493 ( -0.516 0.809 0.641) 1.154 1.704 ( -0.187 -0.092 -0.581) 0.618 1.704 ( 0.189 -0.093 0.581) 0.618 1.833 ( -0.131 0.019 -0.556) 0.571 1.833 ( 0.131 0.020 0.554) 0.570 1.930 ( 0.509 0.132 2.058) 2.124 1.930 ( -0.506 0.137 -2.055) 2.121 1.954 ( 0.663 -1.405 -2.450) 2.901 1.954 ( -0.659 -1.404 2.449) 2.899 2.075 ( -0.583 0.192 -0.205) 0.647 2.075 ( 0.582 0.189 0.205) 0.645 2.254 ( -0.211 -0.145 0.377) 0.456 2.254 ( 0.212 -0.141 -0.379) 0.457 2.321 ( 0.058 -0.023 -0.049) 0.079 2.321 ( -0.052 -0.021 0.051) 0.076 2.419 ( 0.049 0.736 -0.463) 0.871 2.419 ( -0.044 0.735 0.458) 0.867 2.501 ( -0.069 1.947 0.203) 1.959 2.501 ( 0.073 1.949 -0.202) 1.961 2.541 ( -1.055 -1.169 -1.556) 2.214 2.541 ( 1.056 -1.170 1.558) 2.216 2.758 ( 0.559 -0.401 0.774) 1.035 2.758 ( -0.546 -0.396 -0.778) 1.030 2.830 ( -0.835 0.155 -0.379) 0.930 2.830 ( 0.832 0.157 0.384) 0.929 2.966 ( -0.665 -0.392 0.074) 0.775 2.966 ( 0.665 -0.392 -0.074) 0.775 3.886 ( -0.793 -0.606 0.064) 1.000 3.886 ( 0.793 -0.606 -0.064) 1.000 4.311 ( -0.576 -0.041 -0.046) 0.579 4.311 ( 0.576 -0.041 0.045) 0.580 4.911 ( 0.054 0.033 -0.075) 0.098 4.911 ( -0.054 0.033 0.075) 0.098 5.349 ( -0.049 0.008 -0.058) 0.076 5.349 ( 0.050 0.008 0.058) 0.077 5.757 ( 0.136 -0.295 0.003) 0.325 5.757 ( -0.133 -0.293 -0.003) 0.322 =================== 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 3/9600 10.0 8.800 4.899 4.160 0.000 -0.504 0.000 3/9600 20.0 2.634 1.517 1.338 0.000 -0.137 0.000 3/9600 30.0 1.434 0.834 0.770 0.000 -0.072 0.000 3/9600 40.0 0.983 0.574 0.570 0.000 -0.048 0.000 3/9600 50.0 0.751 0.441 0.468 0.000 -0.036 0.000 3/9600 60.0 0.611 0.359 0.402 0.000 -0.028 0.000 3/9600 70.0 0.516 0.304 0.354 0.000 -0.024 0.000 3/9600 80.0 0.448 0.264 0.317 0.000 -0.020 0.000 3/9600 90.0 0.396 0.234 0.286 0.000 -0.018 0.000 3/9600 100.0 0.355 0.210 0.261 0.000 -0.016 0.000 3/9600 110.0 0.321 0.190 0.240 0.000 -0.014 0.000 3/9600 120.0 0.294 0.174 0.222 0.000 -0.013 0.000 3/9600 130.0 0.271 0.161 0.206 0.000 -0.012 0.000 3/9600 140.0 0.251 0.149 0.192 0.000 -0.011 0.000 3/9600 150.0 0.234 0.139 0.180 0.000 -0.010 0.000 3/9600 160.0 0.219 0.130 0.170 0.000 -0.010 0.000 3/9600 170.0 0.206 0.123 0.160 0.000 -0.009 0.000 3/9600 180.0 0.195 0.116 0.152 0.000 -0.008 0.000 3/9600 190.0 0.184 0.110 0.144 0.000 -0.008 0.000 3/9600 200.0 0.175 0.104 0.137 0.000 -0.008 0.000 3/9600 210.0 0.167 0.099 0.131 0.000 -0.007 0.000 3/9600 220.0 0.159 0.095 0.125 0.000 -0.007 0.000 3/9600 230.0 0.152 0.090 0.120 0.000 -0.007 0.000 3/9600 240.0 0.146 0.087 0.115 0.000 -0.006 0.000 3/9600 250.0 0.140 0.083 0.111 0.000 -0.006 0.000 3/9600 260.0 0.135 0.080 0.106 0.000 -0.006 0.000 3/9600 270.0 0.130 0.077 0.103 0.000 -0.006 0.000 3/9600 280.0 0.125 0.074 0.099 0.000 -0.005 0.000 3/9600 290.0 0.121 0.072 0.096 0.000 -0.005 0.000 3/9600 300.0 0.117 0.069 0.093 0.000 -0.005 0.000 3/9600 310.0 0.113 0.067 0.090 0.000 -0.005 0.000 3/9600 320.0 0.109 0.065 0.087 0.000 -0.005 0.000 3/9600 330.0 0.106 0.063 0.084 0.000 -0.005 0.000 3/9600 340.0 0.103 0.061 0.082 0.000 -0.004 0.000 3/9600 350.0 0.100 0.059 0.079 0.000 -0.004 0.000 3/9600 360.0 0.097 0.058 0.077 0.000 -0.004 0.000 3/9600 370.0 0.094 0.056 0.075 0.000 -0.004 0.000 3/9600 380.0 0.092 0.055 0.073 0.000 -0.004 0.000 3/9600 390.0 0.090 0.053 0.071 0.000 -0.004 0.000 3/9600 400.0 0.087 0.052 0.070 0.000 -0.004 0.000 3/9600 410.0 0.085 0.051 0.068 0.000 -0.004 0.000 3/9600 420.0 0.083 0.050 0.066 0.000 -0.004 0.000 3/9600 430.0 0.081 0.048 0.065 0.000 -0.003 0.000 3/9600 440.0 0.079 0.047 0.063 0.000 -0.003 0.000 3/9600 450.0 0.078 0.046 0.062 0.000 -0.003 0.000 3/9600 460.0 0.076 0.045 0.061 0.000 -0.003 0.000 3/9600 470.0 0.074 0.044 0.059 0.000 -0.003 0.000 3/9600 480.0 0.073 0.043 0.058 0.000 -0.003 0.000 3/9600 490.0 0.071 0.042 0.057 0.000 -0.003 0.000 3/9600 500.0 0.070 0.042 0.056 0.000 -0.003 0.000 3/9600 510.0 0.069 0.041 0.055 0.000 -0.003 0.000 3/9600 520.0 0.067 0.040 0.054 0.000 -0.003 0.000 3/9600 530.0 0.066 0.039 0.053 0.000 -0.003 0.000 3/9600 540.0 0.065 0.039 0.052 0.000 -0.003 0.000 3/9600 550.0 0.064 0.038 0.051 0.000 -0.003 0.000 3/9600 560.0 0.062 0.037 0.050 0.000 -0.003 0.000 3/9600 570.0 0.061 0.036 0.049 0.000 -0.003 0.000 3/9600 580.0 0.060 0.036 0.048 0.000 -0.003 0.000 3/9600 590.0 0.059 0.035 0.047 0.000 -0.003 0.000 3/9600 600.0 0.058 0.035 0.047 0.000 -0.002 0.000 3/9600 610.0 0.057 0.034 0.046 0.000 -0.002 0.000 3/9600 620.0 0.056 0.034 0.045 0.000 -0.002 0.000 3/9600 630.0 0.055 0.033 0.044 0.000 -0.002 0.000 3/9600 640.0 0.055 0.032 0.044 0.000 -0.002 0.000 3/9600 650.0 0.054 0.032 0.043 0.000 -0.002 0.000 3/9600 660.0 0.053 0.031 0.042 0.000 -0.002 0.000 3/9600 670.0 0.052 0.031 0.042 0.000 -0.002 0.000 3/9600 680.0 0.051 0.031 0.041 0.000 -0.002 0.000 3/9600 690.0 0.051 0.030 0.041 0.000 -0.002 0.000 3/9600 700.0 0.050 0.030 0.040 0.000 -0.002 0.000 3/9600 710.0 0.049 0.029 0.039 0.000 -0.002 0.000 3/9600 720.0 0.049 0.029 0.039 0.000 -0.002 0.000 3/9600 730.0 0.048 0.028 0.038 0.000 -0.002 0.000 3/9600 740.0 0.047 0.028 0.038 0.000 -0.002 0.000 3/9600 750.0 0.047 0.028 0.037 0.000 -0.002 0.000 3/9600 760.0 0.046 0.027 0.037 0.000 -0.002 0.000 3/9600 770.0 0.045 0.027 0.036 0.000 -0.002 0.000 3/9600 780.0 0.045 0.027 0.036 0.000 -0.002 0.000 3/9600 790.0 0.044 0.026 0.035 0.000 -0.002 0.000 3/9600 800.0 0.044 0.026 0.035 0.000 -0.002 0.000 3/9600 810.0 0.043 0.026 0.035 0.000 -0.002 0.000 3/9600 820.0 0.043 0.025 0.034 0.000 -0.002 0.000 3/9600 830.0 0.042 0.025 0.034 0.000 -0.002 0.000 3/9600 840.0 0.042 0.025 0.033 0.000 -0.002 0.000 3/9600 850.0 0.041 0.024 0.033 0.000 -0.002 0.000 3/9600 860.0 0.041 0.024 0.033 0.000 -0.002 0.000 3/9600 870.0 0.040 0.024 0.032 0.000 -0.002 0.000 3/9600 880.0 0.040 0.024 0.032 0.000 -0.002 0.000 3/9600 890.0 0.039 0.023 0.031 0.000 -0.002 0.000 3/9600 900.0 0.039 0.023 0.031 0.000 -0.002 0.000 3/9600 910.0 0.038 0.023 0.031 0.000 -0.002 0.000 3/9600 920.0 0.038 0.023 0.030 0.000 -0.002 0.000 3/9600 930.0 0.038 0.022 0.030 0.000 -0.002 0.000 3/9600 940.0 0.037 0.022 0.030 0.000 -0.002 0.000 3/9600 950.0 0.037 0.022 0.029 0.000 -0.002 0.000 3/9600 960.0 0.036 0.022 0.029 0.000 -0.002 0.000 3/9600 970.0 0.036 0.021 0.029 0.000 -0.002 0.000 3/9600 980.0 0.036 0.021 0.029 0.000 -0.002 0.000 3/9600 990.0 0.035 0.021 0.028 0.000 -0.002 0.000 3/9600 1000.0 0.035 0.021 0.028 0.000 -0.001 0.000 3/9600 Thermal conductivity related properties were written into "kappa-m854.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:00:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|