----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 15:01:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.601055615000000 3.601055615000000 6.141360780000000 b 3.601055615000000 -3.601055615000000 6.141360780000000 c 3.601055615000000 3.601055615000000 -6.141360780000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 *3 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 4 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 *5 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 6 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 *7 S 0.29264521634103 0.79264521634103 0.80473544320745 32.065 8 S 0.01209022686641 0.51209022686641 0.80473544320745 32.065 9 S 0.79264521634103 0.98790977313359 0.50000000000000 32.065 10 S 0.48790977313359 0.29264521634103 0.50000000000000 32.065 11 S 0.70735478365897 0.20735478365897 0.19526455679255 32.065 12 S 0.20735478365897 0.01209022686641 0.50000000000000 32.065 13 S 0.51209022686641 0.70735478365897 0.50000000000000 32.065 14 S 0.98790977313359 0.48790977313359 0.19526455679255 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.202111230000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.202111230000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.282721560000001 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 2 3 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 1 4 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 *5 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 3 6 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 4 7 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 3 8 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 4 *9 Pd 0.00000000000000 0.50000000000000 0.00000000000000 106.420 > 5 10 Pd 0.50000000000000 0.00000000000000 0.00000000000000 106.420 > 6 11 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 > 5 12 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 > 6 *13 S 0.65236772160372 0.15236772160372 0.14027749473731 32.065 > 7 14 S 0.15236772160372 0.65236772160372 0.35972250526269 32.065 > 8 15 S 0.84763227839628 0.65236772160372 0.14027749473731 32.065 > 9 16 S 0.15236772160372 0.34763227839628 0.14027749473731 32.065 > 10 17 S 0.84763227839628 0.34763227839628 0.35972250526269 32.065 > 11 18 S 0.65236772160372 0.84763227839628 0.35972250526269 32.065 > 12 19 S 0.34763227839628 0.15236772160372 0.35972250526269 32.065 > 13 20 S 0.34763227839628 0.84763227839628 0.14027749473731 32.065 > 14 21 S 0.15236772160372 0.65236772160372 0.64027749473731 32.065 > 7 22 S 0.65236772160372 0.15236772160372 0.85972250526269 32.065 > 8 23 S 0.34763227839628 0.15236772160372 0.64027749473731 32.065 > 9 24 S 0.65236772160372 0.84763227839628 0.64027749473731 32.065 > 10 25 S 0.34763227839628 0.84763227839628 0.85972250526269 32.065 > 11 26 S 0.15236772160372 0.34763227839628 0.85972250526269 32.065 > 12 27 S 0.84763227839628 0.65236772160372 0.85972250526269 32.065 > 13 28 S 0.84763227839628 0.34763227839628 0.64027749473731 32.065 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.404222460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.404222460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.282721560000001 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 1 5 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 2 6 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 2 7 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 2 8 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 2 9 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 1 10 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 1 11 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 1 12 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 1 13 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 14 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 2 15 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 16 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 2 *17 P 0.00000000000000 0.25000000000000 0.25000000000000 30.974 > 3 18 P 0.50000000000000 0.25000000000000 0.25000000000000 30.974 > 3 19 P 0.00000000000000 0.75000000000000 0.25000000000000 30.974 > 3 20 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 > 3 21 P 0.25000000000000 0.00000000000000 0.25000000000000 30.974 > 4 22 P 0.75000000000000 0.00000000000000 0.25000000000000 30.974 > 4 23 P 0.25000000000000 0.50000000000000 0.25000000000000 30.974 > 4 24 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 > 4 25 P 0.25000000000000 0.00000000000000 0.75000000000000 30.974 > 3 26 P 0.75000000000000 0.00000000000000 0.75000000000000 30.974 > 3 27 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 > 3 28 P 0.75000000000000 0.50000000000000 0.75000000000000 30.974 > 3 29 P 0.00000000000000 0.25000000000000 0.75000000000000 30.974 > 4 30 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 > 4 31 P 0.00000000000000 0.75000000000000 0.75000000000000 30.974 > 4 32 P 0.50000000000000 0.75000000000000 0.75000000000000 30.974 > 4 *33 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 5 34 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 5 35 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 5 36 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 5 37 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 6 38 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 6 39 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 6 40 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 6 41 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 5 42 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 5 43 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 5 44 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 5 45 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 6 46 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 6 47 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 6 48 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 6 *49 S 0.32618386080186 0.07618386080186 0.14027749473731 32.065 > 7 50 S 0.82618386080186 0.07618386080186 0.14027749473731 32.065 > 7 51 S 0.32618386080186 0.57618386080186 0.14027749473731 32.065 > 7 52 S 0.82618386080186 0.57618386080186 0.14027749473731 32.065 > 7 53 S 0.07618386080186 0.32618386080186 0.35972250526269 32.065 > 8 54 S 0.57618386080186 0.32618386080186 0.35972250526269 32.065 > 8 55 S 0.07618386080186 0.82618386080186 0.35972250526269 32.065 > 8 56 S 0.57618386080186 0.82618386080186 0.35972250526269 32.065 > 8 57 S 0.42381613919814 0.32618386080186 0.14027749473731 32.065 > 9 58 S 0.92381613919814 0.32618386080186 0.14027749473731 32.065 > 9 59 S 0.42381613919814 0.82618386080186 0.14027749473731 32.065 > 9 60 S 0.92381613919814 0.82618386080186 0.14027749473731 32.065 > 9 61 S 0.07618386080186 0.17381613919814 0.14027749473731 32.065 > 10 62 S 0.57618386080186 0.17381613919814 0.14027749473731 32.065 > 10 63 S 0.07618386080186 0.67381613919814 0.14027749473731 32.065 > 10 64 S 0.57618386080186 0.67381613919814 0.14027749473731 32.065 > 10 65 S 0.42381613919814 0.17381613919814 0.35972250526269 32.065 > 11 66 S 0.92381613919814 0.17381613919814 0.35972250526269 32.065 > 11 67 S 0.42381613919814 0.67381613919814 0.35972250526269 32.065 > 11 68 S 0.92381613919814 0.67381613919814 0.35972250526269 32.065 > 11 69 S 0.32618386080186 0.42381613919814 0.35972250526269 32.065 > 12 70 S 0.82618386080186 0.42381613919814 0.35972250526269 32.065 > 12 71 S 0.32618386080186 0.92381613919814 0.35972250526269 32.065 > 12 72 S 0.82618386080186 0.92381613919814 0.35972250526269 32.065 > 12 73 S 0.17381613919814 0.07618386080186 0.35972250526269 32.065 > 13 74 S 0.67381613919814 0.07618386080186 0.35972250526269 32.065 > 13 75 S 0.17381613919814 0.57618386080186 0.35972250526269 32.065 > 13 76 S 0.67381613919814 0.57618386080186 0.35972250526269 32.065 > 13 77 S 0.17381613919814 0.42381613919814 0.14027749473731 32.065 > 14 78 S 0.67381613919814 0.42381613919814 0.14027749473731 32.065 > 14 79 S 0.17381613919814 0.92381613919814 0.14027749473731 32.065 > 14 80 S 0.67381613919814 0.92381613919814 0.14027749473731 32.065 > 14 81 S 0.07618386080186 0.32618386080186 0.64027749473731 32.065 > 7 82 S 0.57618386080186 0.32618386080186 0.64027749473731 32.065 > 7 83 S 0.07618386080186 0.82618386080186 0.64027749473731 32.065 > 7 84 S 0.57618386080186 0.82618386080186 0.64027749473731 32.065 > 7 85 S 0.32618386080186 0.07618386080186 0.85972250526269 32.065 > 8 86 S 0.82618386080186 0.07618386080186 0.85972250526269 32.065 > 8 87 S 0.32618386080186 0.57618386080186 0.85972250526269 32.065 > 8 88 S 0.82618386080186 0.57618386080186 0.85972250526269 32.065 > 8 89 S 0.17381613919814 0.07618386080186 0.64027749473731 32.065 > 9 90 S 0.67381613919814 0.07618386080186 0.64027749473731 32.065 > 9 91 S 0.17381613919814 0.57618386080186 0.64027749473731 32.065 > 9 92 S 0.67381613919814 0.57618386080186 0.64027749473731 32.065 > 9 93 S 0.32618386080186 0.42381613919814 0.64027749473731 32.065 > 10 94 S 0.82618386080186 0.42381613919814 0.64027749473731 32.065 > 10 95 S 0.32618386080186 0.92381613919814 0.64027749473731 32.065 > 10 96 S 0.82618386080186 0.92381613919814 0.64027749473731 32.065 > 10 97 S 0.17381613919814 0.42381613919814 0.85972250526269 32.065 > 11 98 S 0.67381613919814 0.42381613919814 0.85972250526269 32.065 > 11 99 S 0.17381613919814 0.92381613919814 0.85972250526269 32.065 > 11 100 S 0.67381613919814 0.92381613919814 0.85972250526269 32.065 > 11 101 S 0.07618386080186 0.17381613919814 0.85972250526269 32.065 > 12 102 S 0.57618386080186 0.17381613919814 0.85972250526269 32.065 > 12 103 S 0.07618386080186 0.67381613919814 0.85972250526269 32.065 > 12 104 S 0.57618386080186 0.67381613919814 0.85972250526269 32.065 > 12 105 S 0.42381613919814 0.32618386080186 0.85972250526269 32.065 > 13 106 S 0.92381613919814 0.32618386080186 0.85972250526269 32.065 > 13 107 S 0.42381613919814 0.82618386080186 0.85972250526269 32.065 > 13 108 S 0.92381613919814 0.82618386080186 0.85972250526269 32.065 > 13 109 S 0.42381613919814 0.17381613919814 0.64027749473731 32.065 > 14 110 S 0.92381613919814 0.17381613919814 0.64027749473731 32.065 > 14 111 S 0.42381613919814 0.67381613919814 0.64027749473731 32.065 > 14 112 S 0.92381613919814 0.67381613919814 0.64027749473731 32.065 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4110804 0.0000000 0.0000000 0.0000000 4.4110804 0.0000000 0.0000000 0.0000000 9.0460393 -------------------------- Born effective charges -------------------------- 1 Na 1.4487317 0.0000000 0.0000000 0.0000000 1.4487317 0.0000000 0.0000000 0.0000000 0.9687706 2 Na 1.4487317 0.0000000 0.0000000 0.0000000 1.4487317 0.0000000 0.0000000 0.0000000 0.9687706 3 P 1.3860476 0.0000000 0.0000000 0.0000000 1.3860476 0.0000000 0.0000000 0.0000000 5.4269739 4 P 1.3860476 0.0000000 0.0000000 0.0000000 1.3860476 0.0000000 0.0000000 0.0000000 5.4269739 5 Pd -0.2805605 0.0665956 0.0000000 0.0665956 -0.2805605 0.0000000 0.0000000 0.0000000 1.1125569 6 Pd -0.2805605 -0.0665956 0.0000000 -0.0665956 -0.2805605 0.0000000 0.0000000 0.0000000 1.1125569 7 S -0.6385547 -0.0187137 -0.0595410 -0.0187137 -0.6385547 -0.0595410 -0.2223017 -0.2223017 -1.8770753 8 S -0.6385547 -0.0187137 0.0595410 -0.0187137 -0.6385547 0.0595410 0.2223017 0.2223017 -1.8770753 9 S -0.6385547 0.0187137 0.0595410 0.0187137 -0.6385547 -0.0595410 0.2223017 -0.2223017 -1.8770753 10 S -0.6385547 0.0187137 -0.0595410 0.0187137 -0.6385547 0.0595410 -0.2223017 0.2223017 -1.8770753 11 S -0.6385547 -0.0187137 -0.0595410 -0.0187137 -0.6385547 -0.0595410 -0.2223017 -0.2223017 -1.8770753 12 S -0.6385547 0.0187137 0.0595410 0.0187137 -0.6385547 -0.0595410 0.2223017 -0.2223017 -1.8770753 13 S -0.6385547 0.0187137 -0.0595410 0.0187137 -0.6385547 0.0595410 -0.2223017 0.2223017 -1.8770753 14 S -0.6385547 -0.0187137 0.0595410 -0.0187137 -0.6385547 0.0595410 0.2223017 0.2223017 -1.8770753 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 8592/8592 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 544 Number of blocks in projector: 544 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 184 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (544, 532), data: False |-- (102, 98), data: True |-- (109, 107), data: True |-- (149, 145), data: True |-- (184, 182), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 160 - Time: 0.430 Solver_block: 160 / 160 - Time: 0.299 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.743 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 8592/8592 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 544 Number of blocks in projector: 544 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 184 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 149 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 102 Use standard eigh solver. Tree of FC basis block matrices: - (544, 532), data: False |-- (102, 98), data: True |-- (109, 107), data: True |-- (149, 145), data: True |-- (184, 182), 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 15:01:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:01:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.601055615000000 3.601055615000000 6.141360780000000 b 3.601055615000000 -3.601055615000000 6.141360780000000 c 3.601055615000000 3.601055615000000 -6.141360780000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 3 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 4 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 5 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 6 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 7 S 0.29264521634103 0.79264521634103 0.80473544320745 32.065 8 S 0.01209022686641 0.51209022686641 0.80473544320745 32.065 9 S 0.79264521634103 0.98790977313359 0.50000000000000 32.065 10 S 0.48790977313359 0.29264521634103 0.50000000000000 32.065 11 S 0.70735478365897 0.20735478365897 0.19526455679255 32.065 12 S 0.20735478365897 0.01209022686641 0.50000000000000 32.065 13 S 0.51209022686641 0.70735478365897 0.50000000000000 32.065 14 S 0.98790977313359 0.48790977313359 0.19526455679255 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.404222460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.404222460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.282721560000001 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 1 5 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 5 6 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 5 7 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 5 8 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 5 9 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 1 10 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 1 11 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 1 12 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 1 13 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 5 14 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 5 15 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 5 16 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 5 17 P 0.00000000000000 0.25000000000000 0.25000000000000 30.974 > 17 18 P 0.50000000000000 0.25000000000000 0.25000000000000 30.974 > 17 19 P 0.00000000000000 0.75000000000000 0.25000000000000 30.974 > 17 20 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 > 17 21 P 0.25000000000000 0.00000000000000 0.25000000000000 30.974 > 21 22 P 0.75000000000000 0.00000000000000 0.25000000000000 30.974 > 21 23 P 0.25000000000000 0.50000000000000 0.25000000000000 30.974 > 21 24 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 > 21 25 P 0.25000000000000 0.00000000000000 0.75000000000000 30.974 > 17 26 P 0.75000000000000 0.00000000000000 0.75000000000000 30.974 > 17 27 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 > 17 28 P 0.75000000000000 0.50000000000000 0.75000000000000 30.974 > 17 29 P 0.00000000000000 0.25000000000000 0.75000000000000 30.974 > 21 30 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 > 21 31 P 0.00000000000000 0.75000000000000 0.75000000000000 30.974 > 21 32 P 0.50000000000000 0.75000000000000 0.75000000000000 30.974 > 21 33 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 33 34 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 33 35 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 33 36 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 33 37 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 37 38 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 37 39 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 37 40 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 37 41 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 33 42 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 33 43 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 33 44 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 33 45 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 37 46 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 37 47 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 37 48 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 37 49 S 0.32618386080186 0.07618386080186 0.14027749473731 32.065 > 49 50 S 0.82618386080186 0.07618386080186 0.14027749473731 32.065 > 49 51 S 0.32618386080186 0.57618386080186 0.14027749473731 32.065 > 49 52 S 0.82618386080186 0.57618386080186 0.14027749473731 32.065 > 49 53 S 0.07618386080186 0.32618386080186 0.35972250526269 32.065 > 53 54 S 0.57618386080186 0.32618386080186 0.35972250526269 32.065 > 53 55 S 0.07618386080186 0.82618386080186 0.35972250526269 32.065 > 53 56 S 0.57618386080186 0.82618386080186 0.35972250526269 32.065 > 53 57 S 0.42381613919814 0.32618386080186 0.14027749473731 32.065 > 57 58 S 0.92381613919814 0.32618386080186 0.14027749473731 32.065 > 57 59 S 0.42381613919814 0.82618386080186 0.14027749473731 32.065 > 57 60 S 0.92381613919814 0.82618386080186 0.14027749473731 32.065 > 57 61 S 0.07618386080186 0.17381613919814 0.14027749473731 32.065 > 61 62 S 0.57618386080186 0.17381613919814 0.14027749473731 32.065 > 61 63 S 0.07618386080186 0.67381613919814 0.14027749473731 32.065 > 61 64 S 0.57618386080186 0.67381613919814 0.14027749473731 32.065 > 61 65 S 0.42381613919814 0.17381613919814 0.35972250526269 32.065 > 65 66 S 0.92381613919814 0.17381613919814 0.35972250526269 32.065 > 65 67 S 0.42381613919814 0.67381613919814 0.35972250526269 32.065 > 65 68 S 0.92381613919814 0.67381613919814 0.35972250526269 32.065 > 65 69 S 0.32618386080186 0.42381613919814 0.35972250526269 32.065 > 69 70 S 0.82618386080186 0.42381613919814 0.35972250526269 32.065 > 69 71 S 0.32618386080186 0.92381613919814 0.35972250526269 32.065 > 69 72 S 0.82618386080186 0.92381613919814 0.35972250526269 32.065 > 69 73 S 0.17381613919814 0.07618386080186 0.35972250526269 32.065 > 73 74 S 0.67381613919814 0.07618386080186 0.35972250526269 32.065 > 73 75 S 0.17381613919814 0.57618386080186 0.35972250526269 32.065 > 73 76 S 0.67381613919814 0.57618386080186 0.35972250526269 32.065 > 73 77 S 0.17381613919814 0.42381613919814 0.14027749473731 32.065 > 77 78 S 0.67381613919814 0.42381613919814 0.14027749473731 32.065 > 77 79 S 0.17381613919814 0.92381613919814 0.14027749473731 32.065 > 77 80 S 0.67381613919814 0.92381613919814 0.14027749473731 32.065 > 77 81 S 0.07618386080186 0.32618386080186 0.64027749473731 32.065 > 49 82 S 0.57618386080186 0.32618386080186 0.64027749473731 32.065 > 49 83 S 0.07618386080186 0.82618386080186 0.64027749473731 32.065 > 49 84 S 0.57618386080186 0.82618386080186 0.64027749473731 32.065 > 49 85 S 0.32618386080186 0.07618386080186 0.85972250526269 32.065 > 53 86 S 0.82618386080186 0.07618386080186 0.85972250526269 32.065 > 53 87 S 0.32618386080186 0.57618386080186 0.85972250526269 32.065 > 53 88 S 0.82618386080186 0.57618386080186 0.85972250526269 32.065 > 53 89 S 0.17381613919814 0.07618386080186 0.64027749473731 32.065 > 57 90 S 0.67381613919814 0.07618386080186 0.64027749473731 32.065 > 57 91 S 0.17381613919814 0.57618386080186 0.64027749473731 32.065 > 57 92 S 0.67381613919814 0.57618386080186 0.64027749473731 32.065 > 57 93 S 0.32618386080186 0.42381613919814 0.64027749473731 32.065 > 61 94 S 0.82618386080186 0.42381613919814 0.64027749473731 32.065 > 61 95 S 0.32618386080186 0.92381613919814 0.64027749473731 32.065 > 61 96 S 0.82618386080186 0.92381613919814 0.64027749473731 32.065 > 61 97 S 0.17381613919814 0.42381613919814 0.85972250526269 32.065 > 65 98 S 0.67381613919814 0.42381613919814 0.85972250526269 32.065 > 65 99 S 0.17381613919814 0.92381613919814 0.85972250526269 32.065 > 65 100 S 0.67381613919814 0.92381613919814 0.85972250526269 32.065 > 65 101 S 0.07618386080186 0.17381613919814 0.85972250526269 32.065 > 69 102 S 0.57618386080186 0.17381613919814 0.85972250526269 32.065 > 69 103 S 0.07618386080186 0.67381613919814 0.85972250526269 32.065 > 69 104 S 0.57618386080186 0.67381613919814 0.85972250526269 32.065 > 69 105 S 0.42381613919814 0.32618386080186 0.85972250526269 32.065 > 73 106 S 0.92381613919814 0.32618386080186 0.85972250526269 32.065 > 73 107 S 0.42381613919814 0.82618386080186 0.85972250526269 32.065 > 73 108 S 0.92381613919814 0.82618386080186 0.85972250526269 32.065 > 73 109 S 0.42381613919814 0.17381613919814 0.64027749473731 32.065 > 77 110 S 0.92381613919814 0.17381613919814 0.64027749473731 32.065 > 77 111 S 0.42381613919814 0.67381613919814 0.64027749473731 32.065 > 77 112 S 0.92381613919814 0.67381613919814 0.64027749473731 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4110804 0.0000000 0.0000000 0.0000000 4.4110804 0.0000000 0.0000000 0.0000000 9.0460393 -------------------------- Born effective charges -------------------------- 1 Na 1.4487317 0.0000000 0.0000000 0.0000000 1.4487317 0.0000000 0.0000000 0.0000000 0.9687706 2 Na 1.4487317 0.0000000 0.0000000 0.0000000 1.4487317 0.0000000 0.0000000 0.0000000 0.9687706 3 P 1.3860476 0.0000000 0.0000000 0.0000000 1.3860476 0.0000000 0.0000000 0.0000000 5.4269739 4 P 1.3860476 0.0000000 0.0000000 0.0000000 1.3860476 0.0000000 0.0000000 0.0000000 5.4269739 5 Pd -0.2805605 0.0665956 0.0000000 0.0665956 -0.2805605 0.0000000 0.0000000 0.0000000 1.1125569 6 Pd -0.2805605 -0.0665956 0.0000000 -0.0665956 -0.2805605 0.0000000 0.0000000 0.0000000 1.1125569 7 S -0.6385547 -0.0187137 -0.0595410 -0.0187137 -0.6385547 -0.0595410 -0.2223017 -0.2223017 -1.8770753 8 S -0.6385547 -0.0187137 0.0595410 -0.0187137 -0.6385547 0.0595410 0.2223017 0.2223017 -1.8770753 9 S -0.6385547 0.0187137 0.0595410 0.0187137 -0.6385547 -0.0595410 0.2223017 -0.2223017 -1.8770753 10 S -0.6385547 0.0187137 -0.0595410 0.0187137 -0.6385547 0.0595410 -0.2223017 0.2223017 -1.8770753 11 S -0.6385547 -0.0187137 -0.0595410 -0.0187137 -0.6385547 -0.0595410 -0.2223017 -0.2223017 -1.8770753 12 S -0.6385547 0.0187137 0.0595410 0.0187137 -0.6385547 -0.0595410 0.2223017 -0.2223017 -1.8770753 13 S -0.6385547 0.0187137 -0.0595410 0.0187137 -0.6385547 0.0595410 -0.2223017 0.2223017 -1.8770753 14 S -0.6385547 -0.0187137 0.0595410 -0.0187137 -0.6385547 0.0595410 0.2223017 0.2223017 -1.8770753 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xzy) 0.00000002 (xzy) 0.00000002 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:02:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 15:02:05]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.601055615000000 3.601055615000000 6.141360780000000 b 3.601055615000000 -3.601055615000000 6.141360780000000 c 3.601055615000000 3.601055615000000 -6.141360780000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 3 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 4 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 5 Pd 0.50000000000000 0.00000000000000 0.50000000000000 106.420 6 Pd 0.00000000000000 0.50000000000000 0.50000000000000 106.420 7 S 0.29264521634103 0.79264521634103 0.80473544320745 32.065 8 S 0.01209022686641 0.51209022686641 0.80473544320745 32.065 9 S 0.79264521634103 0.98790977313359 0.50000000000000 32.065 10 S 0.48790977313359 0.29264521634103 0.50000000000000 32.065 11 S 0.70735478365897 0.20735478365897 0.19526455679255 32.065 12 S 0.20735478365897 0.01209022686641 0.50000000000000 32.065 13 S 0.51209022686641 0.70735478365897 0.50000000000000 32.065 14 S 0.98790977313359 0.48790977313359 0.19526455679255 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.404222460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.404222460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.282721560000001 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 1 5 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 > 5 6 Na 0.75000000000000 0.25000000000000 0.25000000000000 22.990 > 5 7 Na 0.25000000000000 0.75000000000000 0.25000000000000 22.990 > 5 8 Na 0.75000000000000 0.75000000000000 0.25000000000000 22.990 > 5 9 Na 0.25000000000000 0.25000000000000 0.75000000000000 22.990 > 1 10 Na 0.75000000000000 0.25000000000000 0.75000000000000 22.990 > 1 11 Na 0.25000000000000 0.75000000000000 0.75000000000000 22.990 > 1 12 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 > 1 13 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 5 14 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 5 15 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 5 16 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 5 17 P 0.00000000000000 0.25000000000000 0.25000000000000 30.974 > 17 18 P 0.50000000000000 0.25000000000000 0.25000000000000 30.974 > 17 19 P 0.00000000000000 0.75000000000000 0.25000000000000 30.974 > 17 20 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 > 17 21 P 0.25000000000000 0.00000000000000 0.25000000000000 30.974 > 21 22 P 0.75000000000000 0.00000000000000 0.25000000000000 30.974 > 21 23 P 0.25000000000000 0.50000000000000 0.25000000000000 30.974 > 21 24 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 > 21 25 P 0.25000000000000 0.00000000000000 0.75000000000000 30.974 > 17 26 P 0.75000000000000 0.00000000000000 0.75000000000000 30.974 > 17 27 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 > 17 28 P 0.75000000000000 0.50000000000000 0.75000000000000 30.974 > 17 29 P 0.00000000000000 0.25000000000000 0.75000000000000 30.974 > 21 30 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 > 21 31 P 0.00000000000000 0.75000000000000 0.75000000000000 30.974 > 21 32 P 0.50000000000000 0.75000000000000 0.75000000000000 30.974 > 21 33 Pd 0.00000000000000 0.25000000000000 0.00000000000000 106.420 > 33 34 Pd 0.50000000000000 0.25000000000000 0.00000000000000 106.420 > 33 35 Pd 0.00000000000000 0.75000000000000 0.00000000000000 106.420 > 33 36 Pd 0.50000000000000 0.75000000000000 0.00000000000000 106.420 > 33 37 Pd 0.25000000000000 0.00000000000000 0.00000000000000 106.420 > 37 38 Pd 0.75000000000000 0.00000000000000 0.00000000000000 106.420 > 37 39 Pd 0.25000000000000 0.50000000000000 0.00000000000000 106.420 > 37 40 Pd 0.75000000000000 0.50000000000000 0.00000000000000 106.420 > 37 41 Pd 0.25000000000000 0.00000000000000 0.50000000000000 106.420 > 33 42 Pd 0.75000000000000 0.00000000000000 0.50000000000000 106.420 > 33 43 Pd 0.25000000000000 0.50000000000000 0.50000000000000 106.420 > 33 44 Pd 0.75000000000000 0.50000000000000 0.50000000000000 106.420 > 33 45 Pd 0.00000000000000 0.25000000000000 0.50000000000000 106.420 > 37 46 Pd 0.50000000000000 0.25000000000000 0.50000000000000 106.420 > 37 47 Pd 0.00000000000000 0.75000000000000 0.50000000000000 106.420 > 37 48 Pd 0.50000000000000 0.75000000000000 0.50000000000000 106.420 > 37 49 S 0.32618386080186 0.07618386080186 0.14027749473731 32.065 > 49 50 S 0.82618386080186 0.07618386080186 0.14027749473731 32.065 > 49 51 S 0.32618386080186 0.57618386080186 0.14027749473731 32.065 > 49 52 S 0.82618386080186 0.57618386080186 0.14027749473731 32.065 > 49 53 S 0.07618386080186 0.32618386080186 0.35972250526269 32.065 > 53 54 S 0.57618386080186 0.32618386080186 0.35972250526269 32.065 > 53 55 S 0.07618386080186 0.82618386080186 0.35972250526269 32.065 > 53 56 S 0.57618386080186 0.82618386080186 0.35972250526269 32.065 > 53 57 S 0.42381613919814 0.32618386080186 0.14027749473731 32.065 > 57 58 S 0.92381613919814 0.32618386080186 0.14027749473731 32.065 > 57 59 S 0.42381613919814 0.82618386080186 0.14027749473731 32.065 > 57 60 S 0.92381613919814 0.82618386080186 0.14027749473731 32.065 > 57 61 S 0.07618386080186 0.17381613919814 0.14027749473731 32.065 > 61 62 S 0.57618386080186 0.17381613919814 0.14027749473731 32.065 > 61 63 S 0.07618386080186 0.67381613919814 0.14027749473731 32.065 > 61 64 S 0.57618386080186 0.67381613919814 0.14027749473731 32.065 > 61 65 S 0.42381613919814 0.17381613919814 0.35972250526269 32.065 > 65 66 S 0.92381613919814 0.17381613919814 0.35972250526269 32.065 > 65 67 S 0.42381613919814 0.67381613919814 0.35972250526269 32.065 > 65 68 S 0.92381613919814 0.67381613919814 0.35972250526269 32.065 > 65 69 S 0.32618386080186 0.42381613919814 0.35972250526269 32.065 > 69 70 S 0.82618386080186 0.42381613919814 0.35972250526269 32.065 > 69 71 S 0.32618386080186 0.92381613919814 0.35972250526269 32.065 > 69 72 S 0.82618386080186 0.92381613919814 0.35972250526269 32.065 > 69 73 S 0.17381613919814 0.07618386080186 0.35972250526269 32.065 > 73 74 S 0.67381613919814 0.07618386080186 0.35972250526269 32.065 > 73 75 S 0.17381613919814 0.57618386080186 0.35972250526269 32.065 > 73 76 S 0.67381613919814 0.57618386080186 0.35972250526269 32.065 > 73 77 S 0.17381613919814 0.42381613919814 0.14027749473731 32.065 > 77 78 S 0.67381613919814 0.42381613919814 0.14027749473731 32.065 > 77 79 S 0.17381613919814 0.92381613919814 0.14027749473731 32.065 > 77 80 S 0.67381613919814 0.92381613919814 0.14027749473731 32.065 > 77 81 S 0.07618386080186 0.32618386080186 0.64027749473731 32.065 > 49 82 S 0.57618386080186 0.32618386080186 0.64027749473731 32.065 > 49 83 S 0.07618386080186 0.82618386080186 0.64027749473731 32.065 > 49 84 S 0.57618386080186 0.82618386080186 0.64027749473731 32.065 > 49 85 S 0.32618386080186 0.07618386080186 0.85972250526269 32.065 > 53 86 S 0.82618386080186 0.07618386080186 0.85972250526269 32.065 > 53 87 S 0.32618386080186 0.57618386080186 0.85972250526269 32.065 > 53 88 S 0.82618386080186 0.57618386080186 0.85972250526269 32.065 > 53 89 S 0.17381613919814 0.07618386080186 0.64027749473731 32.065 > 57 90 S 0.67381613919814 0.07618386080186 0.64027749473731 32.065 > 57 91 S 0.17381613919814 0.57618386080186 0.64027749473731 32.065 > 57 92 S 0.67381613919814 0.57618386080186 0.64027749473731 32.065 > 57 93 S 0.32618386080186 0.42381613919814 0.64027749473731 32.065 > 61 94 S 0.82618386080186 0.42381613919814 0.64027749473731 32.065 > 61 95 S 0.32618386080186 0.92381613919814 0.64027749473731 32.065 > 61 96 S 0.82618386080186 0.92381613919814 0.64027749473731 32.065 > 61 97 S 0.17381613919814 0.42381613919814 0.85972250526269 32.065 > 65 98 S 0.67381613919814 0.42381613919814 0.85972250526269 32.065 > 65 99 S 0.17381613919814 0.92381613919814 0.85972250526269 32.065 > 65 100 S 0.67381613919814 0.92381613919814 0.85972250526269 32.065 > 65 101 S 0.07618386080186 0.17381613919814 0.85972250526269 32.065 > 69 102 S 0.57618386080186 0.17381613919814 0.85972250526269 32.065 > 69 103 S 0.07618386080186 0.67381613919814 0.85972250526269 32.065 > 69 104 S 0.57618386080186 0.67381613919814 0.85972250526269 32.065 > 69 105 S 0.42381613919814 0.32618386080186 0.85972250526269 32.065 > 73 106 S 0.92381613919814 0.32618386080186 0.85972250526269 32.065 > 73 107 S 0.42381613919814 0.82618386080186 0.85972250526269 32.065 > 73 108 S 0.92381613919814 0.82618386080186 0.85972250526269 32.065 > 73 109 S 0.42381613919814 0.17381613919814 0.64027749473731 32.065 > 77 110 S 0.92381613919814 0.17381613919814 0.64027749473731 32.065 > 77 111 S 0.42381613919814 0.67381613919814 0.64027749473731 32.065 > 77 112 S 0.92381613919814 0.67381613919814 0.64027749473731 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4110804 0.0000000 0.0000000 0.0000000 4.4110804 0.0000000 0.0000000 0.0000000 9.0460393 -------------------------- Born effective charges -------------------------- 1 Na 1.4487317 0.0000000 0.0000000 0.0000000 1.4487317 0.0000000 0.0000000 0.0000000 0.9687706 2 Na 1.4487317 0.0000000 0.0000000 0.0000000 1.4487317 0.0000000 0.0000000 0.0000000 0.9687706 3 P 1.3860476 0.0000000 0.0000000 0.0000000 1.3860476 0.0000000 0.0000000 0.0000000 5.4269739 4 P 1.3860476 0.0000000 0.0000000 0.0000000 1.3860476 0.0000000 0.0000000 0.0000000 5.4269739 5 Pd -0.2805605 0.0665956 0.0000000 0.0665956 -0.2805605 0.0000000 0.0000000 0.0000000 1.1125569 6 Pd -0.2805605 -0.0665956 0.0000000 -0.0665956 -0.2805605 0.0000000 0.0000000 0.0000000 1.1125569 7 S -0.6385547 -0.0187137 -0.0595410 -0.0187137 -0.6385547 -0.0595410 -0.2223017 -0.2223017 -1.8770753 8 S -0.6385547 -0.0187137 0.0595410 -0.0187137 -0.6385547 0.0595410 0.2223017 0.2223017 -1.8770753 9 S -0.6385547 0.0187137 0.0595410 0.0187137 -0.6385547 -0.0595410 0.2223017 -0.2223017 -1.8770753 10 S -0.6385547 0.0187137 -0.0595410 0.0187137 -0.6385547 0.0595410 -0.2223017 0.2223017 -1.8770753 11 S -0.6385547 -0.0187137 -0.0595410 -0.0187137 -0.6385547 -0.0595410 -0.2223017 -0.2223017 -1.8770753 12 S -0.6385547 0.0187137 0.0595410 0.0187137 -0.6385547 -0.0595410 0.2223017 -0.2223017 -1.8770753 13 S -0.6385547 0.0187137 -0.0595410 0.0187137 -0.6385547 0.0595410 -0.2223017 0.2223017 -1.8770753 14 S -0.6385547 -0.0187137 0.0595410 -0.0187137 -0.6385547 0.0595410 0.2223017 0.2223017 -1.8770753 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xzy) 0.00000002 (xzy) 0.00000002 (xyz) 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 ... Generalized regular grid: [ 1 7 56 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 4 4 0 ] 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: 0.61, Number of G-points: 291, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 1.930 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.214 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.095 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.835 ( 0.000 0.000 0.000) 0.000 5.776 ( 0.000 0.000 0.000) 0.000 5.972 ( 0.000 0.000 0.000) 0.000 5.972 ( 0.000 0.000 0.000) 0.000 6.865 ( 0.000 0.000 0.000) 0.000 6.865 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 8.995 ( 0.000 0.000 0.000) 0.000 8.995 ( 0.000 0.000 0.000) 0.000 9.125 ( 0.000 0.000 0.000) 0.000 9.339 ( 0.000 0.000 0.000) 0.000 9.685 ( 0.000 0.000 0.000) 0.000 9.685 ( 0.000 0.000 0.000) 0.000 10.101 ( 0.000 0.000 0.000) 0.000 10.320 ( 0.000 0.000 0.000) 0.000 12.050 ( 0.000 0.000 0.000) 0.000 12.083 ( 0.000 0.000 0.000) 0.000 15.785 ( 0.000 0.000 0.000) 0.000 15.785 ( 0.000 0.000 0.000) 0.000 16.004 ( 0.000 0.000 0.000) 0.000 16.004 ( 0.000 0.000 0.000) 0.000 17.186 ( 0.000 0.000 0.000) 0.000 17.213 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.350 ( 9.549 9.549 0.000) 13.505 0.453 ( 10.553 10.553 0.000) 14.924 0.888 ( 20.308 20.308 0.000) 28.720 1.725 ( 0.545 0.545 0.000) 0.770 1.978 ( 2.678 2.678 0.000) 3.788 2.016 ( 3.220 3.220 0.000) 4.554 2.271 ( -6.391 -6.391 0.000) 9.038 2.533 ( 0.818 0.818 0.000) 1.157 2.578 ( 0.735 0.735 0.000) 1.040 3.072 ( -5.461 -5.461 0.000) 7.723 3.418 ( 1.972 1.972 0.000) 2.789 3.546 ( -4.961 -4.961 0.000) 7.015 3.601 ( 4.088 4.088 0.000) 5.782 4.058 ( -0.439 -0.439 0.000) 0.621 4.058 ( 0.065 0.065 0.000) 0.093 4.091 ( -0.347 -0.347 0.000) 0.491 4.485 ( 2.747 2.747 0.000) 3.885 4.755 ( -0.579 -0.579 0.000) 0.818 4.906 ( 3.183 3.183 0.000) 4.501 5.038 ( -1.512 -1.512 0.000) 2.139 5.782 ( 0.324 0.324 0.000) 0.459 5.950 ( -1.080 -1.080 0.000) 1.527 6.014 ( 2.066 2.066 0.000) 2.921 6.889 ( 0.981 0.981 0.000) 1.387 7.003 ( -2.657 -2.657 0.000) 3.758 7.687 ( -0.137 -0.137 0.000) 0.194 8.851 ( -4.312 -4.312 0.000) 6.099 8.998 ( 0.145 0.145 0.000) 0.205 9.187 ( 0.848 0.848 0.000) 1.199 9.476 ( 5.998 5.998 0.000) 8.483 9.684 ( -0.034 -0.034 0.000) 0.048 9.729 ( 1.163 1.163 0.000) 1.645 10.096 ( -0.228 -0.228 0.000) 0.322 10.320 ( -0.022 -0.022 0.000) 0.031 12.046 ( -0.204 -0.204 0.000) 0.288 12.086 ( 0.165 0.165 0.000) 0.233 15.819 ( 1.566 1.566 0.000) 2.215 15.944 ( 0.282 0.282 0.000) 0.399 15.975 ( -1.421 -1.421 0.000) 2.010 15.990 ( -0.660 -0.660 0.000) 0.934 17.138 ( -2.209 -2.209 0.000) 3.125 17.254 ( 2.051 2.051 0.000) 2.900 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 9.751 9.751 0.000) 13.790 0.822 ( 8.106 8.106 0.000) 11.464 1.541 ( 12.029 12.029 0.000) 17.012 1.724 ( -0.466 -0.466 0.000) 0.659 1.965 ( -8.776 -8.776 0.000) 12.411 2.138 ( 4.821 4.821 0.000) 6.818 2.156 ( 3.405 3.405 0.000) 4.815 2.557 ( -1.505 -1.505 0.000) 2.129 2.597 ( 2.624 2.624 0.000) 3.711 2.834 ( -6.154 -6.154 0.000) 8.703 3.314 ( -6.441 -6.441 0.000) 9.109 3.474 ( 0.833 0.833 0.000) 1.178 3.853 ( 8.394 8.394 0.000) 11.871 4.020 ( -1.248 -1.248 0.000) 1.764 4.056 ( -1.407 -1.407 0.000) 1.990 4.070 ( 0.487 0.487 0.000) 0.688 4.618 ( 3.507 3.507 0.000) 4.959 4.761 ( 1.087 1.087 0.000) 1.537 4.932 ( -4.028 -4.028 0.000) 5.697 5.041 ( 3.092 3.092 0.000) 4.372 5.802 ( 0.604 0.604 0.000) 0.855 5.895 ( -1.533 -1.533 0.000) 2.168 6.121 ( 2.946 2.946 0.000) 4.166 6.882 ( -3.027 -3.027 0.000) 4.281 6.919 ( 0.313 0.313 0.000) 0.443 7.678 ( -0.268 -0.268 0.000) 0.380 8.708 ( -2.814 -2.814 0.000) 3.980 9.003 ( 0.107 0.107 0.000) 0.152 9.199 ( 0.021 0.021 0.000) 0.029 9.682 ( -0.083 -0.083 0.000) 0.117 9.722 ( 5.670 5.670 0.000) 8.019 9.786 ( 1.510 1.510 0.000) 2.136 10.088 ( -0.089 -0.089 0.000) 0.126 10.317 ( -0.167 -0.167 0.000) 0.236 12.037 ( -0.229 -0.229 0.000) 0.323 12.096 ( 0.292 0.292 0.000) 0.414 15.891 ( 1.803 1.803 0.000) 2.550 15.899 ( -2.183 -2.183 0.000) 3.087 15.951 ( 0.038 0.038 0.000) 0.054 15.957 ( -0.874 -0.874 0.000) 1.236 17.037 ( -2.506 -2.506 0.000) 3.545 17.369 ( 3.468 3.468 0.000) 4.905 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 4.514 4.514 0.000) 6.383 1.097 ( 5.271 5.271 0.000) 7.455 1.630 ( -6.667 -6.667 0.000) 9.428 1.707 ( -0.236 -0.236 0.000) 0.334 1.839 ( 3.400 3.400 0.000) 4.808 2.260 ( 1.527 1.527 0.000) 2.160 2.310 ( 3.132 3.132 0.000) 4.429 2.497 ( -1.062 -1.062 0.000) 1.502 2.622 ( -3.769 -3.769 0.000) 5.331 2.742 ( 4.132 4.132 0.000) 5.844 3.060 ( -5.629 -5.629 0.000) 7.960 3.489 ( 0.067 0.067 0.000) 0.095 3.980 ( -0.589 -0.589 0.000) 0.833 4.001 ( -0.943 -0.943 0.000) 1.333 4.088 ( 0.283 0.283 0.000) 0.400 4.206 ( 7.776 7.776 0.000) 10.997 4.727 ( -5.422 -5.422 0.000) 7.668 4.728 ( 1.626 1.626 0.000) 2.300 4.817 ( 1.115 1.115 0.000) 1.577 5.128 ( 1.141 1.141 0.000) 1.613 5.822 ( 0.326 0.326 0.000) 0.461 5.845 ( -0.756 -0.756 0.000) 1.069 6.215 ( 1.410 1.410 0.000) 1.994 6.792 ( -1.258 -1.258 0.000) 1.779 6.917 ( -0.192 -0.192 0.000) 0.271 7.669 ( -0.149 -0.149 0.000) 0.211 8.632 ( -0.976 -0.976 0.000) 1.380 9.006 ( 0.022 0.022 0.000) 0.030 9.197 ( -0.059 -0.059 0.000) 0.083 9.679 ( -0.052 -0.052 0.000) 0.073 9.832 ( 0.654 0.654 0.000) 0.925 9.885 ( 2.208 2.208 0.000) 3.123 10.090 ( 0.112 0.112 0.000) 0.158 10.309 ( -0.170 -0.170 0.000) 0.241 12.030 ( -0.093 -0.093 0.000) 0.131 12.106 ( 0.163 0.163 0.000) 0.230 15.827 ( -1.128 -1.128 0.000) 1.595 15.930 ( -0.407 -0.407 0.000) 0.576 15.945 ( 0.748 0.748 0.000) 1.057 15.949 ( -0.088 -0.088 0.000) 0.125 16.963 ( -1.019 -1.019 0.000) 1.441 17.487 ( 1.863 1.863 0.000) 2.635 ======================= Grid point 7 (5/50) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 16.094 2.602) 16.303 1.022 ( 0.000 19.131 5.985) 20.045 1.487 ( -0.000 5.940 47.682) 48.051 1.740 ( 0.000 -3.279 -10.287) 10.797 1.746 ( 0.000 1.238 -2.874) 3.129 1.994 ( 0.000 7.301 -3.863) 8.260 2.399 ( -0.000 -5.064 11.576) 12.636 2.688 ( -0.000 -4.903 16.636) 17.343 2.785 ( -0.000 -0.157 9.706) 9.707 3.089 ( -0.000 -3.672 8.134) 8.925 3.382 ( 0.000 4.788 -16.241) 16.932 3.408 ( 0.000 3.747 -9.416) 10.135 3.470 ( 0.000 3.272 -0.532) 3.315 3.761 ( 0.000 -7.363 -14.918) 16.636 4.012 ( 0.000 0.808 -27.240) 27.252 4.147 ( -0.000 -3.646 2.597) 4.477 4.271 ( 0.000 5.225 -0.251) 5.231 4.654 ( 0.000 -1.136 -8.222) 8.300 4.832 ( 0.000 2.490 -7.274) 7.688 4.911 ( 0.000 3.280 -2.826) 4.329 6.099 ( -0.000 0.695 8.711) 8.739 6.106 ( -0.000 1.148 8.461) 8.538 6.270 ( -0.000 1.914 35.059) 35.111 6.804 ( 0.000 -0.481 -4.604) 4.630 6.848 ( 0.000 0.219 -8.641) 8.643 7.674 ( 0.000 -5.227 -12.008) 13.096 8.867 ( -0.000 -2.833 -0.055) 2.833 8.912 ( -0.000 -3.512 1.319) 3.752 9.428 ( -0.000 -0.258 9.654) 9.658 9.508 ( 0.000 5.106 -1.488) 5.319 9.788 ( -0.000 0.505 7.572) 7.589 9.809 ( -0.000 2.708 5.764) 6.369 10.119 ( -0.000 -1.357 2.358) 2.720 10.256 ( 0.000 -0.223 -6.054) 6.058 12.055 ( -0.000 -0.376 1.182) 1.240 12.081 ( 0.000 0.315 -0.790) 0.851 15.829 ( 0.000 2.592 -1.659) 3.078 15.869 ( 0.000 2.309 -4.334) 4.911 15.972 ( -0.000 -1.491 0.605) 1.609 15.977 ( -0.000 -1.653 0.762) 1.820 17.244 ( 0.000 4.700 -5.231) 7.033 17.386 ( -0.000 -13.794 18.171) 22.814 ======================= Grid point 8 (6/50) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( -1.542 15.011 2.609) 15.314 1.347 ( 3.574 2.430 11.191) 11.996 1.640 ( 5.208 2.634 -1.804) 6.109 1.703 ( -0.091 2.363 13.570) 13.774 1.765 ( 0.080 0.577 3.292) 3.343 2.166 ( 2.390 7.259 -1.981) 7.895 2.279 ( -0.987 -5.447 9.137) 10.683 2.598 ( 2.429 -6.035 17.733) 18.889 2.738 ( -0.170 -4.602 8.586) 9.743 2.950 ( -2.593 -5.126 14.036) 15.166 3.339 ( -8.296 2.100 -7.570) 11.425 3.515 ( -0.135 3.681 -2.108) 4.244 3.665 ( 8.163 5.914 -12.584) 16.123 3.742 ( 4.494 2.350 -13.809) 14.711 4.018 ( -2.777 1.001 -25.940) 26.108 4.031 ( -2.957 -3.626 -9.007) 10.150 4.349 ( -0.759 4.280 -2.253) 4.896 4.652 ( 2.855 -3.966 -8.034) 9.403 4.836 ( -0.420 -0.470 0.177) 0.654 4.988 ( 2.914 0.812 -2.888) 4.182 6.054 ( -3.560 0.760 8.978) 9.688 6.189 ( 2.677 1.715 5.822) 6.633 6.319 ( 0.353 2.365 36.557) 36.635 6.779 ( -1.456 -0.437 -5.984) 6.174 6.853 ( 0.742 -0.481 -6.438) 6.499 7.574 ( -1.009 -3.197 -13.632) 14.038 8.778 ( -2.130 -2.592 5.024) 6.041 8.875 ( 2.648 -3.285 0.902) 4.314 9.415 ( -4.412 3.870 3.706) 6.941 9.637 ( 1.707 4.013 -5.944) 7.372 9.778 ( -1.340 0.895 7.295) 7.471 9.913 ( 2.916 3.223 5.935) 7.356 10.082 ( -0.657 -1.342 -0.058) 1.495 10.258 ( 0.637 -0.239 -5.141) 5.186 12.047 ( -0.094 -0.308 1.081) 1.128 12.090 ( 0.072 0.482 -0.920) 1.041 15.869 ( -0.661 -1.401 -0.848) 1.766 15.881 ( 0.232 0.784 -1.924) 2.091 15.945 ( 0.256 -0.759 0.869) 1.182 15.959 ( -0.110 0.493 -0.447) 0.674 17.149 ( -1.641 -7.585 11.991) 14.283 17.374 ( 0.624 7.058 -5.337) 8.871 ======================= Grid point 9 (7/50) ======================= q-point: ( 0.27 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -2.873 10.002 1.791) 10.559 1.303 ( 2.959 -7.561 -8.421) 11.698 1.707 ( -0.151 0.583 -0.211) 0.638 1.789 ( 2.861 1.872 17.628) 17.957 1.829 ( 2.051 0.172 18.612) 18.726 2.156 ( 1.425 -5.622 1.801) 6.073 2.375 ( 4.481 5.482 -1.175) 7.178 2.549 ( 3.537 -5.098 15.731) 16.911 2.600 ( -4.468 -3.821 6.021) 8.416 2.852 ( 5.415 -7.332 18.904) 20.986 3.227 ( -10.352 6.655 -3.869) 12.901 3.581 ( -0.571 3.140 3.038) 4.407 3.798 ( 0.904 1.391 -23.190) 23.250 3.912 ( -1.844 -0.220 -11.349) 11.500 3.952 ( -3.104 1.254 -24.325) 24.554 4.060 ( 5.543 7.721 -12.458) 15.669 4.412 ( 0.027 2.084 -4.867) 5.295 4.539 ( -0.397 -8.289 -8.071) 11.576 4.847 ( 2.382 -1.109 5.259) 5.879 5.040 ( 3.410 -2.116 -3.110) 5.077 6.006 ( -3.226 1.729 8.794) 9.525 6.254 ( 0.903 0.858 2.426) 2.727 6.363 ( -0.416 1.713 37.515) 37.557 6.751 ( -1.229 0.512 -4.160) 4.368 6.853 ( 0.587 -0.749 -5.261) 5.346 7.517 ( -0.141 -1.349 -15.700) 15.758 8.711 ( -0.918 -0.836 6.316) 6.436 8.868 ( 3.017 -3.180 0.580) 4.422 9.408 ( -5.079 4.892 2.139) 7.369 9.706 ( -0.328 1.740 -7.051) 7.270 9.777 ( -1.167 1.367 5.216) 5.517 10.013 ( 1.637 1.672 3.589) 4.284 10.050 ( -0.472 -0.758 -1.214) 1.507 10.267 ( 0.784 -0.379 -3.351) 3.463 12.041 ( -0.037 -0.122 1.025) 1.033 12.100 ( -0.089 0.395 -1.044) 1.120 15.813 ( -0.038 -1.930 0.918) 2.138 15.879 ( 0.837 -1.441 -1.130) 2.014 15.959 ( -0.066 0.936 0.070) 0.941 15.969 ( -0.503 0.807 -0.363) 1.018 17.028 ( 0.417 -3.414 8.588) 9.251 17.504 ( -2.011 6.066 -5.558) 8.469 ======================= Grid point 13 (8/50) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( -8.668 8.668 7.475) 14.357 0.853 ( -17.563 17.563 3.601) 25.097 1.425 ( -3.839 3.839 56.489) 56.749 1.715 ( 0.621 -0.621 -1.526) 1.760 1.808 ( 0.198 -0.198 -10.501) 10.505 1.897 ( -4.139 4.139 -3.159) 6.652 2.456 ( 3.466 -3.466 10.295) 11.402 2.742 ( 0.136 -0.136 12.032) 12.033 2.785 ( -1.155 1.155 15.282) 15.369 3.079 ( 3.825 -3.825 2.146) 5.819 3.363 ( -7.200 7.200 -12.383) 16.031 3.365 ( 2.492 -2.492 -14.227) 14.657 3.429 ( -1.154 1.154 1.989) 2.573 3.873 ( 0.653 -0.653 -37.498) 37.509 4.036 ( 2.385 -2.385 0.702) 3.445 4.146 ( -2.489 2.489 -2.567) 4.357 4.192 ( 3.077 -3.077 4.185) 6.037 4.702 ( -1.646 1.646 -2.901) 3.719 4.763 ( -2.412 2.412 -15.002) 15.385 4.878 ( -3.230 3.230 -2.849) 5.383 6.063 ( 1.010 -1.010 9.487) 9.594 6.121 ( -1.711 1.711 8.107) 8.460 6.251 ( -0.946 0.946 34.322) 34.348 6.813 ( 0.610 -0.610 -7.601) 7.650 6.838 ( -0.860 0.860 -4.549) 4.709 7.738 ( 4.221 -4.221 -12.950) 14.260 8.900 ( 2.514 -2.514 -0.155) 3.558 8.949 ( -0.200 0.200 -4.438) 4.447 9.406 ( 3.129 -3.129 10.038) 10.970 9.493 ( -1.116 1.116 5.443) 5.667 9.755 ( 0.036 -0.036 6.285) 6.286 9.811 ( -1.917 1.917 6.582) 7.118 10.132 ( 0.852 -0.852 2.944) 3.181 10.260 ( -0.067 0.067 -5.722) 5.723 12.059 ( 0.224 -0.224 1.240) 1.280 12.078 ( -0.133 0.133 -0.737) 0.760 15.799 ( -1.447 1.447 -1.736) 2.684 15.835 ( -2.110 2.110 -4.396) 5.313 15.988 ( 0.990 -0.990 0.680) 1.556 15.996 ( 0.622 -0.622 0.443) 0.985 17.198 ( -1.989 1.989 -5.241) 5.948 17.572 ( 12.637 -12.637 19.760) 26.643 ======================= Grid point 14 (9/50) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( -0.000 -12.585 -5.420) 13.702 1.319 ( 0.000 4.636 1.736) 4.950 1.529 ( -0.000 -6.122 -2.909) 6.778 1.658 ( 0.000 4.564 2.003) 4.984 2.096 ( -0.000 -6.901 3.711) 7.835 2.215 ( 0.000 4.928 -8.705) 10.003 2.676 ( -0.000 -1.491 22.934) 22.982 2.732 ( 0.000 4.058 -18.482) 18.923 2.937 ( 0.000 -2.300 -27.396) 27.493 2.967 ( -0.000 0.717 34.155) 34.163 3.170 ( -0.000 -8.494 16.667) 18.706 3.323 ( 0.000 6.001 -13.783) 15.033 3.460 ( 0.000 -3.348 -6.274) 7.112 3.561 ( 0.000 5.710 -9.039) 10.691 3.834 ( -0.000 -3.270 -1.758) 3.713 3.956 ( 0.000 7.582 4.983) 9.073 4.407 ( 0.000 -3.971 -4.952) 6.348 4.467 ( -0.000 2.100 5.541) 5.925 4.873 ( 0.000 -2.153 -3.220) 3.874 4.880 ( -0.000 -1.370 4.455) 4.661 6.244 ( 0.000 0.054 -1.518) 1.519 6.244 ( 0.000 0.085 -0.559) 0.565 6.725 ( 0.000 0.096 -0.518) 0.527 6.727 ( -0.000 0.283 1.107) 1.142 7.030 ( 0.000 -3.585 -31.254) 31.459 7.108 ( -0.000 4.219 31.635) 31.915 8.840 ( -0.000 -0.704 0.953) 1.185 8.854 ( -0.000 0.508 2.594) 2.644 9.534 ( -0.000 -1.364 2.281) 2.658 9.571 ( 0.000 2.528 -7.049) 7.489 9.951 ( 0.000 -0.697 -1.041) 1.253 9.955 ( 0.000 -0.259 -3.933) 3.941 10.093 ( -0.000 -1.104 7.675) 7.754 10.128 ( 0.000 2.273 -4.423) 4.972 12.066 ( -0.000 -0.365 1.288) 1.339 12.075 ( 0.000 0.504 -1.465) 1.550 15.844 ( -0.000 -2.150 1.165) 2.446 15.855 ( -0.000 -1.435 0.878) 1.682 15.956 ( 0.000 0.958 -0.107) 0.964 15.964 ( 0.000 1.434 -0.976) 1.734 17.219 ( -0.000 -7.683 9.186) 11.975 17.406 ( 0.000 11.158 -9.740) 14.811 ======================= Grid point 15 (10/50) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 1.683 -13.574 -8.055) 15.874 1.259 ( 9.473 -13.112 -5.396) 17.052 1.584 ( 0.298 5.224 3.132) 6.098 1.706 ( 0.146 -0.055 -1.236) 1.246 1.985 ( 3.017 -6.597 1.492) 7.405 2.297 ( 0.367 2.257 -13.316) 13.511 2.694 ( 2.007 0.947 16.264) 16.415 2.810 ( -0.482 0.253 17.259) 17.267 2.868 ( -0.415 0.619 -29.997) 30.006 2.946 ( -3.088 0.101 15.337) 15.645 3.046 ( 1.807 -4.817 19.682) 20.343 3.342 ( -3.625 1.808 -11.283) 11.988 3.478 ( 3.531 -0.221 -13.136) 13.604 3.576 ( -0.506 -3.035 -12.780) 13.145 3.928 ( 0.611 8.643 -1.129) 8.738 4.070 ( -3.487 7.579 1.940) 8.565 4.285 ( -2.279 -5.704 -4.862) 7.834 4.519 ( 1.770 1.018 8.343) 8.589 4.817 ( 2.574 -5.336 -3.465) 6.863 4.862 ( 2.929 -3.228 5.280) 6.847 6.235 ( -1.008 0.482 1.241) 1.670 6.236 ( -0.929 0.483 -6.162) 6.250 6.722 ( -0.176 0.051 -1.716) 1.726 6.749 ( 0.727 0.322 2.939) 3.045 6.976 ( 0.730 -2.280 -31.033) 31.125 7.175 ( -1.634 3.632 32.106) 32.352 8.835 ( 0.424 -0.130 4.500) 4.522 8.852 ( -0.268 -0.397 4.186) 4.213 9.507 ( -0.263 -0.704 -1.687) 1.847 9.614 ( -2.465 3.904 -9.736) 10.775 9.912 ( -0.849 -0.704 -7.268) 7.351 9.957 ( 0.148 -0.079 -0.959) 0.973 10.089 ( 0.692 -0.581 5.957) 6.025 10.182 ( 0.549 1.436 -1.879) 2.428 12.061 ( 0.058 -0.183 1.171) 1.186 12.084 ( -0.176 0.448 -1.616) 1.687 15.796 ( 0.535 -2.318 1.997) 3.106 15.821 ( 1.196 -2.365 1.582) 3.087 15.981 ( -0.416 1.382 -0.748) 1.625 15.988 ( -0.484 1.089 -0.552) 1.313 17.113 ( 1.307 -4.046 8.581) 9.576 17.599 ( -5.034 11.305 -9.148) 15.389 ======================= Grid point 18 (11/50) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -12.812 -0.075 6.052) 14.170 1.327 ( 7.376 0.241 -3.085) 7.999 1.583 ( -5.956 4.871 1.548) 7.849 1.681 ( 2.998 2.220 -0.036) 3.730 2.121 ( -6.731 2.511 -3.538) 8.009 2.234 ( 4.394 1.887 8.001) 9.321 2.692 ( -1.001 1.299 -16.120) 16.204 2.740 ( 3.754 0.708 9.326) 10.078 2.908 ( -2.144 -2.474 17.805) 18.103 2.938 ( 0.907 -2.848 -19.419) 19.648 3.169 ( -6.963 -0.048 -15.016) 16.552 3.286 ( 4.264 -3.051 10.118) 11.396 3.501 ( -2.930 3.671 3.726) 5.995 3.587 ( 3.700 2.224 11.015) 11.830 3.829 ( -1.087 -0.581 -0.380) 1.290 3.925 ( 6.780 -2.691 -2.675) 7.769 4.397 ( -5.147 -0.829 5.563) 7.623 4.479 ( 3.085 0.804 -6.901) 7.602 4.895 ( -2.292 2.146 4.095) 5.160 4.906 ( -1.029 2.467 -4.822) 5.513 6.228 ( 0.198 -1.492 -3.354) 3.676 6.228 ( 0.264 -1.448 5.087) 5.295 6.727 ( -0.461 0.402 2.678) 2.747 6.738 ( 0.633 0.792 -3.111) 3.272 7.031 ( -3.198 0.066 30.977) 31.141 7.100 ( 3.765 -0.758 -31.267) 31.502 8.842 ( -0.509 0.115 -1.540) 1.626 8.852 ( 0.374 -0.198 -1.756) 1.806 9.523 ( -1.003 -1.072 -1.434) 2.053 9.553 ( 2.187 -1.645 5.957) 6.556 9.930 ( -0.986 -1.305 6.346) 6.554 9.948 ( 0.816 -1.045 -3.920) 4.138 10.112 ( -1.644 1.732 -2.458) 3.427 10.148 ( 1.888 1.608 1.508) 2.903 12.066 ( -0.336 0.018 -1.317) 1.359 12.074 ( 0.453 -0.064 1.478) 1.547 15.842 ( -2.000 -0.089 -1.552) 2.532 15.857 ( -0.844 0.148 -0.254) 0.894 15.956 ( 0.717 0.030 0.261) 0.764 15.963 ( 1.167 -0.031 0.660) 1.341 17.220 ( -6.876 0.171 -9.371) 11.624 17.386 ( 9.776 -1.912 9.978) 14.099 ======================= Grid point 19 (12/50) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -8.166 8.166 7.794) 13.933 1.395 ( -1.341 1.341 -0.007) 1.897 1.601 ( -3.111 3.111 -2.169) 4.905 1.724 ( -1.394 1.394 3.389) 3.921 2.072 ( -5.547 5.547 -1.918) 8.075 2.305 ( -0.108 0.108 10.728) 10.729 2.713 ( 0.502 -0.502 -5.870) 5.913 2.819 ( -1.050 1.050 -34.353) 34.385 2.849 ( 3.557 -3.557 -13.131) 14.062 2.876 ( 0.832 -0.832 40.957) 40.974 3.100 ( -3.277 3.277 -15.374) 16.057 3.274 ( 3.041 -3.041 5.162) 6.719 3.552 ( -2.998 2.998 10.148) 10.998 3.574 ( -1.616 1.616 9.196) 9.475 3.881 ( 4.909 -4.909 -2.375) 7.337 3.995 ( 4.927 -4.927 4.095) 8.083 4.286 ( -3.256 3.256 4.285) 6.289 4.530 ( 0.938 -0.938 -9.458) 9.550 4.887 ( -3.917 3.917 5.031) 7.483 4.924 ( -2.914 2.914 -5.420) 6.809 6.211 ( 1.239 -1.239 -5.079) 5.373 6.214 ( 1.212 -1.212 8.183) 8.361 6.726 ( -0.469 0.469 3.488) 3.550 6.757 ( -0.108 0.108 -4.166) 4.168 6.998 ( -1.473 1.473 30.659) 30.730 7.133 ( 2.513 -2.513 -31.164) 31.366 8.842 ( -0.166 0.166 -6.680) 6.684 8.848 ( 0.015 -0.015 0.186) 0.188 9.500 ( 0.423 -0.423 1.980) 2.068 9.558 ( 2.778 -2.778 6.965) 7.997 9.904 ( 0.021 -0.021 7.668) 7.668 9.946 ( 1.025 -1.025 -4.586) 4.810 10.115 ( -1.741 1.741 -0.905) 2.623 10.188 ( 0.038 -0.038 0.549) 0.551 12.063 ( -0.142 0.142 -1.266) 1.281 12.079 ( 0.293 -0.293 1.578) 1.631 15.815 ( -1.292 1.292 -2.183) 2.846 15.845 ( -1.140 1.140 -0.722) 1.766 15.968 ( 0.768 -0.768 1.000) 1.476 15.976 ( 0.657 -0.657 0.201) 0.951 17.154 ( -2.862 2.862 -9.101) 9.960 17.474 ( 7.020 -7.020 10.232) 14.257 ======================= Grid point 21 (13/50) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -0.000 -15.810 -5.264) 16.663 0.585 ( -0.000 -23.816 -4.926) 24.321 1.386 ( 0.000 -3.743 -60.416) 60.532 1.730 ( -0.000 -0.074 0.297) 0.306 1.789 ( -0.000 1.451 9.141) 9.256 1.865 ( -0.000 -5.369 4.957) 7.307 2.495 ( 0.000 4.322 -8.929) 9.920 2.745 ( 0.000 0.809 -14.885) 14.907 2.763 ( 0.000 -1.586 -12.111) 12.214 3.145 ( 0.000 1.934 -1.749) 2.607 3.255 ( -0.000 -6.748 11.086) 12.978 3.400 ( -0.000 1.132 15.995) 16.035 3.418 ( 0.000 -1.765 -2.958) 3.444 3.872 ( -0.000 2.395 35.756) 35.836 4.040 ( 0.000 3.713 4.051) 5.495 4.146 ( -0.000 -4.415 -2.693) 5.172 4.229 ( 0.000 2.096 -6.680) 7.001 4.666 ( -0.000 0.285 8.497) 8.501 4.745 ( -0.000 -5.692 10.669) 12.092 4.841 ( -0.000 -3.290 2.929) 4.406 6.088 ( 0.000 -0.424 -8.974) 8.984 6.089 ( 0.000 -0.565 -8.994) 9.011 6.241 ( 0.000 -0.996 -34.031) 34.046 6.813 ( -0.000 0.362 4.285) 4.300 6.833 ( -0.000 -1.175 6.653) 6.756 7.787 ( -0.000 5.676 15.043) 16.078 8.919 ( -0.000 2.266 2.952) 3.722 8.950 ( -0.000 0.204 3.703) 3.709 9.419 ( -0.000 -3.571 -2.027) 4.107 9.520 ( 0.000 9.115 -14.011) 16.715 9.769 ( 0.000 -1.344 -6.157) 6.302 9.777 ( 0.000 -0.728 -6.399) 6.440 10.141 ( 0.000 0.809 -3.529) 3.621 10.259 ( -0.000 0.112 5.908) 5.909 12.062 ( 0.000 0.251 -1.262) 1.287 12.077 ( -0.000 -0.125 0.707) 0.718 15.785 ( -0.000 -1.670 1.574) 2.295 15.809 ( -0.000 -3.292 3.961) 5.151 15.999 ( 0.000 0.989 -0.485) 1.102 16.001 ( 0.000 0.787 -0.488) 0.926 17.178 ( -0.000 -2.063 5.199) 5.593 17.730 ( 0.000 20.326 -16.950) 26.466 ======================= Grid point 23 (14/50) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 16.151 0.012 -4.978) 16.900 1.174 ( 13.585 10.670 -8.337) 19.181 1.531 ( 6.479 4.488 -41.582) 42.323 1.710 ( -0.420 -1.117 3.655) 3.845 1.776 ( -2.044 0.742 8.584) 8.855 2.017 ( 7.227 2.550 2.755) 8.144 2.375 ( -4.451 -2.221 -11.601) 12.622 2.707 ( -4.021 1.710 -14.088) 14.750 2.792 ( -0.786 0.461 -11.131) 11.168 3.016 ( -2.557 -5.554 -8.129) 10.171 3.328 ( -0.739 -5.149 10.847) 12.030 3.455 ( 2.404 2.001 1.522) 3.478 3.519 ( 7.514 6.701 10.942) 14.869 3.804 ( -5.750 3.252 21.783) 22.763 3.998 ( 0.028 -1.965 18.661) 18.764 4.114 ( -4.146 -3.070 0.497) 5.183 4.246 ( 5.747 -1.154 2.943) 6.559 4.703 ( -1.267 4.166 5.447) 6.974 4.819 ( 2.189 -1.261 7.881) 8.276 4.946 ( 3.154 3.072 2.843) 5.241 6.050 ( -0.299 -2.464 -9.488) 9.807 6.155 ( 1.703 2.474 -7.067) 7.678 6.278 ( 1.769 0.751 -35.186) 35.238 6.794 ( -1.027 -1.081 7.031) 7.187 6.854 ( 0.454 0.594 5.942) 5.989 7.649 ( -4.304 -2.224 11.978) 12.921 8.837 ( -3.310 -2.448 -3.245) 5.242 8.933 ( -2.131 1.661 2.192) 3.479 9.365 ( 0.428 -4.318 -9.717) 10.642 9.556 ( 4.036 3.221 2.612) 5.787 9.763 ( 0.647 -1.013 -6.515) 6.625 9.854 ( 2.551 2.894 -6.831) 7.845 10.109 ( -1.321 -0.848 -1.584) 2.230 10.260 ( -0.055 0.401 5.432) 5.447 12.054 ( -0.340 -0.162 -1.179) 1.238 12.083 ( 0.304 0.126 0.816) 0.880 15.838 ( 2.300 0.914 1.885) 3.111 15.874 ( 1.388 0.353 3.717) 3.983 15.963 ( -1.308 -0.708 -0.801) 1.689 15.976 ( -1.298 -0.213 -0.592) 1.443 17.260 ( 4.200 1.483 5.041) 6.727 17.331 ( -10.610 -4.852 -16.629) 20.313 ======================= Grid point 24 (15/50) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 11.825 2.033 -3.990) 12.644 1.404 ( -1.537 1.871 -5.398) 5.917 1.694 ( 0.006 0.421 -3.341) 3.367 1.753 ( 1.096 0.524 -8.313) 8.402 1.786 ( 4.618 5.623 -15.237) 16.885 2.233 ( 5.250 3.852 -0.509) 6.532 2.257 ( -1.881 -0.722 -5.132) 5.513 2.652 ( -4.750 0.093 -8.017) 9.319 2.709 ( -6.615 0.219 -9.973) 11.969 2.925 ( 1.123 -0.892 -15.660) 15.726 3.169 ( -1.493 -7.624 2.436) 8.142 3.524 ( 2.485 0.852 -1.469) 3.010 3.792 ( -1.734 3.243 23.449) 23.736 3.867 ( 8.411 8.373 14.423) 18.678 3.940 ( 0.631 -4.333 16.093) 16.678 3.962 ( -2.031 -3.624 10.046) 10.871 4.350 ( 3.968 0.967 6.712) 7.857 4.686 ( -6.110 -0.426 10.075) 11.791 4.843 ( 1.509 1.550 -4.189) 4.715 5.052 ( 0.841 3.062 3.039) 4.395 5.990 ( -0.100 -2.668 -9.474) 9.843 6.231 ( 1.397 1.527 -3.288) 3.885 6.329 ( 1.655 0.586 -36.347) 36.389 6.749 ( -0.436 -1.339 5.121) 5.311 6.865 ( -0.388 0.389 5.006) 5.036 7.551 ( -2.067 -1.245 14.137) 14.342 8.738 ( -1.861 -1.783 -6.168) 6.684 8.929 ( -2.661 2.581 2.211) 4.316 9.322 ( 3.243 -4.350 -5.986) 8.080 9.667 ( 2.238 1.303 7.788) 8.208 9.758 ( 0.554 -0.693 -6.384) 6.446 9.970 ( 2.618 2.676 -5.680) 6.803 10.067 ( -0.997 -0.772 0.777) 1.481 10.271 ( -0.024 0.658 3.774) 3.831 12.044 ( -0.219 -0.135 -1.109) 1.138 12.092 ( 0.354 0.122 0.969) 1.038 15.851 ( -1.723 -0.988 0.001) 1.986 15.888 ( 0.700 0.343 2.332) 2.458 15.950 ( 0.120 0.119 -0.232) 0.287 15.958 ( -0.000 0.052 -0.399) 0.403 17.110 ( -4.792 -2.129 -10.666) 11.885 17.393 ( 4.950 1.231 5.803) 7.726 ======================= Grid point 25 (16/50) ======================= q-point: (-0.20 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 4.129 -4.129 -3.023) 6.575 1.367 ( -3.186 3.186 10.465) 11.393 1.703 ( 0.140 -0.140 -3.681) 3.687 1.788 ( 1.602 -1.602 -44.223) 44.281 1.891 ( -2.412 2.412 0.909) 3.530 2.191 ( -1.925 1.925 -0.313) 2.740 2.468 ( -0.534 0.534 6.644) 6.687 2.469 ( 2.542 -2.542 -8.956) 9.651 2.661 ( -6.637 6.637 -14.091) 16.930 2.980 ( -5.527 5.527 -18.100) 19.716 3.024 ( 9.018 -9.018 2.237) 12.948 3.568 ( 0.914 -0.914 -5.951) 6.090 3.806 ( -0.515 0.515 26.551) 26.561 3.878 ( 2.558 -2.558 23.210) 23.490 3.892 ( 0.716 -0.716 7.987) 8.051 4.125 ( 0.607 -0.607 15.198) 15.222 4.404 ( 0.849 -0.849 7.194) 7.294 4.558 ( -2.863 2.863 7.761) 8.754 4.885 ( -1.041 1.041 -5.575) 5.766 5.091 ( -1.553 1.553 3.138) 3.831 5.959 ( 1.390 -1.390 -9.266) 9.473 6.260 ( 0.129 -0.129 -0.852) 0.871 6.353 ( 0.548 -0.548 -36.772) 36.780 6.732 ( 0.541 -0.541 3.028) 3.123 6.863 ( -0.386 0.386 4.660) 4.692 7.518 ( -0.286 0.286 15.352) 15.358 8.701 ( 0.053 -0.053 -6.610) 6.611 8.928 ( -2.788 2.788 2.190) 4.510 9.311 ( 4.115 -4.115 -5.075) 7.722 9.700 ( 0.387 -0.387 8.879) 8.896 9.757 ( 0.716 -0.716 -5.730) 5.819 10.038 ( -0.083 0.083 -7.803) 7.803 10.039 ( -0.020 0.020 4.985) 4.985 10.279 ( -0.364 0.364 2.736) 2.784 12.041 ( -0.021 0.021 -1.084) 1.084 12.098 ( 0.128 -0.128 1.046) 1.062 15.818 ( -0.494 0.494 -0.888) 1.131 15.891 ( -0.346 0.346 1.915) 1.977 15.954 ( 0.312 -0.312 -0.272) 0.518 15.963 ( 0.121 -0.121 -0.117) 0.208 17.042 ( -1.056 1.056 -8.758) 8.885 17.462 ( 2.105 -2.105 6.093) 6.781 ======================= Grid point 29 (17/50) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 0.000 16.160 -0.000) 16.160 0.376 ( 0.000 18.616 -0.000) 18.616 0.575 ( 0.000 27.891 -0.000) 27.891 1.722 ( 0.000 1.733 -0.000) 1.733 1.961 ( 0.000 1.712 -0.000) 1.712 1.974 ( 0.000 4.257 -0.000) 4.257 2.336 ( -0.000 -8.123 0.000) 8.123 2.544 ( -0.000 -0.037 0.000) 0.037 2.546 ( 0.000 2.307 -0.000) 2.307 3.152 ( -0.000 -5.014 0.000) 5.014 3.400 ( 0.000 4.082 -0.000) 4.082 3.531 ( 0.000 0.913 -0.000) 0.913 3.611 ( -0.000 -3.551 0.000) 3.551 3.978 ( -0.000 -7.377 0.000) 7.377 4.095 ( 0.000 0.021 -0.000) 0.021 4.136 ( 0.000 6.405 -0.000) 6.405 4.455 ( 0.000 2.629 -0.000) 2.629 4.769 ( -0.000 -0.500 0.000) 0.500 4.871 ( 0.000 3.211 -0.000) 3.211 5.046 ( -0.000 -2.025 0.000) 2.025 5.779 ( 0.000 0.239 -0.000) 0.239 5.975 ( 0.000 0.364 -0.000) 0.364 5.979 ( 0.000 0.740 -0.000) 0.740 6.863 ( -0.000 -0.197 0.000) 0.197 7.046 ( -0.000 -1.446 0.000) 1.446 7.688 ( -0.000 -0.116 0.000) 0.116 8.933 ( -0.000 -4.376 0.000) 4.376 8.948 ( -0.000 -3.979 0.000) 3.979 9.201 ( 0.000 5.824 -0.000) 5.824 9.403 ( 0.000 5.635 -0.000) 5.635 9.698 ( 0.000 1.331 -0.000) 1.331 9.703 ( -0.000 -0.157 0.000) 0.157 10.098 ( -0.000 -0.271 0.000) 0.271 10.320 ( -0.000 -0.029 0.000) 0.029 12.048 ( -0.000 -0.221 0.000) 0.221 12.085 ( 0.000 0.164 -0.000) 0.164 15.803 ( 0.000 1.713 -0.000) 1.713 15.943 ( 0.000 0.588 -0.000) 0.588 15.990 ( -0.000 -1.342 0.000) 1.342 15.995 ( -0.000 -0.886 0.000) 0.886 17.160 ( -0.000 -2.476 0.000) 2.476 17.233 ( 0.000 2.067 -0.000) 2.067 ======================= Grid point 30 (18/50) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -1.835 18.015 0.000) 18.108 0.687 ( 5.158 12.219 -0.000) 13.263 1.272 ( 14.025 17.493 -0.000) 22.421 1.750 ( -1.806 2.110 0.000) 2.777 2.047 ( 3.653 3.710 -0.000) 5.207 2.102 ( -4.755 -10.230 0.000) 11.281 2.107 ( 1.785 6.064 -0.000) 6.321 2.507 ( 2.364 -4.694 -0.000) 5.256 2.592 ( 0.821 0.428 -0.000) 0.926 2.961 ( -6.249 -5.764 0.000) 8.501 3.460 ( -7.725 -3.198 0.000) 8.361 3.466 ( -0.312 2.644 0.000) 2.662 3.686 ( 8.348 4.892 -0.000) 9.676 3.910 ( 7.084 -6.727 -0.000) 9.769 4.085 ( -1.217 -0.235 0.000) 1.240 4.191 ( -6.720 6.184 0.000) 9.132 4.554 ( 2.737 4.050 -0.000) 4.888 4.747 ( 0.132 -0.472 -0.000) 0.490 4.975 ( 3.056 3.246 -0.000) 4.459 4.979 ( -0.937 -4.432 0.000) 4.530 5.790 ( 0.476 0.470 -0.000) 0.669 5.937 ( -2.619 -0.131 0.000) 2.622 6.059 ( 3.192 2.420 -0.000) 4.006 6.880 ( 1.724 -1.374 -0.000) 2.205 6.968 ( -3.538 -1.211 0.000) 3.739 7.683 ( -0.174 -0.250 0.000) 0.304 8.773 ( -3.723 -3.547 0.000) 5.142 8.946 ( 4.433 -4.221 -0.000) 6.121 9.262 ( -4.718 5.692 0.000) 7.393 9.608 ( 5.559 6.944 -0.000) 8.895 9.687 ( -0.539 0.114 0.000) 0.551 9.757 ( 1.417 1.906 -0.000) 2.375 10.090 ( -0.100 -0.303 0.000) 0.320 10.318 ( -0.019 -0.177 -0.000) 0.178 12.041 ( -0.161 -0.295 0.000) 0.336 12.091 ( 0.151 0.352 -0.000) 0.383 15.861 ( 1.157 2.500 -0.000) 2.755 15.936 ( -1.419 -2.509 0.000) 2.882 15.954 ( -0.295 0.739 0.000) 0.796 15.968 ( -0.170 -1.626 -0.000) 1.635 17.078 ( -1.503 -3.679 0.000) 3.975 17.317 ( 1.782 4.405 -0.000) 4.752 ======================= Grid point 31 (19/50) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 1.265 13.346 0.000) 13.406 0.995 ( 4.747 8.965 -0.000) 10.144 1.720 ( 6.663 5.194 -0.000) 8.448 1.742 ( -1.776 2.819 0.000) 3.332 1.765 ( -6.537 -11.140 0.000) 12.917 2.200 ( 3.992 2.244 -0.000) 4.579 2.268 ( 1.454 6.719 -0.000) 6.874 2.448 ( 4.632 -7.985 -0.000) 9.231 2.641 ( 5.668 -1.397 -0.000) 5.838 2.724 ( -6.120 -4.775 0.000) 7.762 3.226 ( -10.087 -1.437 0.000) 10.189 3.495 ( -0.675 1.311 0.000) 1.475 3.950 ( 4.067 -1.378 -0.000) 4.294 4.001 ( 7.067 3.768 -0.000) 8.009 4.054 ( 1.220 3.981 -0.000) 4.163 4.151 ( -6.345 3.707 0.000) 7.349 4.688 ( 2.304 3.430 -0.000) 4.132 4.768 ( 2.157 -2.157 -0.000) 3.050 4.826 ( -3.015 -5.097 0.000) 5.922 5.083 ( 3.076 0.930 -0.000) 3.214 5.812 ( 0.645 0.398 -0.000) 0.759 5.881 ( -2.723 0.208 0.000) 2.731 6.173 ( 2.753 2.240 -0.000) 3.549 6.830 ( -2.099 -1.746 0.000) 2.730 6.922 ( -0.481 -0.225 0.000) 0.531 7.673 ( -0.234 -0.248 0.000) 0.341 8.662 ( -2.035 -1.784 0.000) 2.707 8.948 ( 4.414 -4.359 -0.000) 6.203 9.269 ( -5.668 5.686 0.000) 8.028 9.681 ( -0.162 -0.094 0.000) 0.187 9.819 ( 0.636 1.916 -0.000) 2.019 9.825 ( 3.766 4.554 -0.000) 5.909 10.087 ( 0.140 0.012 -0.000) 0.140 10.311 ( -0.085 -0.403 0.000) 0.411 12.032 ( -0.147 -0.180 0.000) 0.232 12.103 ( 0.151 0.397 -0.000) 0.425 15.852 ( -1.356 -2.493 0.000) 2.838 15.928 ( 0.876 1.790 -0.000) 1.993 15.932 ( 0.148 -1.653 -0.000) 1.659 15.957 ( -0.665 0.548 0.000) 0.862 16.983 ( -0.968 -2.770 0.000) 2.935 17.453 ( 1.493 4.930 -0.000) 5.152 ======================= Grid point 32 (20/50) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -5.123 5.123 0.000) 7.245 1.182 ( -2.445 2.445 0.000) 3.457 1.523 ( 3.198 -3.198 -0.000) 4.522 1.732 ( -2.615 2.615 0.000) 3.699 1.849 ( 2.182 -2.182 -0.000) 3.086 2.263 ( 0.889 -0.889 -0.000) 1.257 2.379 ( -2.965 2.965 0.000) 4.193 2.408 ( 6.734 -6.734 -0.000) 9.524 2.587 ( -0.540 0.540 0.000) 0.763 2.712 ( 8.172 -8.172 -0.000) 11.557 3.080 ( -7.863 7.863 0.000) 11.120 3.499 ( -0.980 0.980 0.000) 1.386 3.984 ( -0.987 0.987 0.000) 1.395 3.999 ( -0.658 0.658 0.000) 0.931 4.117 ( -2.446 2.446 0.000) 3.459 4.296 ( 0.082 -0.083 -0.000) 0.117 4.627 ( 3.218 -3.218 -0.000) 4.551 4.750 ( -0.554 0.554 0.000) 0.784 4.819 ( 0.982 -0.982 -0.000) 1.389 5.124 ( 1.535 -1.535 -0.000) 2.171 5.824 ( 0.165 -0.165 -0.000) 0.233 5.853 ( -1.568 1.568 0.000) 2.218 6.227 ( 0.212 -0.212 -0.000) 0.299 6.787 ( -0.747 0.747 0.000) 1.056 6.913 ( 0.131 -0.131 -0.000) 0.186 7.667 ( -0.009 0.009 0.000) 0.012 8.624 ( -0.147 0.147 0.000) 0.209 8.949 ( 4.410 -4.410 -0.000) 6.237 9.268 ( -5.786 5.786 0.000) 8.183 9.678 ( 0.042 -0.042 -0.000) 0.059 9.846 ( -0.773 0.773 0.000) 1.093 9.911 ( -0.362 0.362 0.000) 0.511 10.091 ( 0.036 -0.036 -0.000) 0.051 10.305 ( 0.211 -0.211 -0.000) 0.298 12.029 ( -0.005 0.005 0.000) 0.007 12.109 ( -0.134 0.134 0.000) 0.189 15.809 ( 0.590 -0.590 -0.000) 0.835 15.916 ( 0.966 -0.966 -0.000) 1.365 15.952 ( -0.404 0.404 0.000) 0.571 15.958 ( -0.599 0.599 0.000) 0.847 16.944 ( 0.818 -0.818 -0.000) 1.157 17.525 ( -1.910 1.910 0.000) 2.701 ======================= Grid point 37 (21/50) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( 0.000 14.109 1.173) 14.157 1.297 ( -0.000 6.677 11.104) 12.957 1.583 ( -0.000 2.752 4.654) 5.407 1.708 ( -0.000 2.333 15.787) 15.959 1.762 ( 0.000 -0.291 -7.319) 7.325 2.142 ( 0.000 7.166 -2.593) 7.621 2.290 ( -0.000 -6.362 9.982) 11.836 2.574 ( -0.000 -5.744 19.661) 20.483 2.732 ( -0.000 -5.242 12.262) 13.336 2.990 ( -0.000 -6.528 10.799) 12.619 3.446 ( 0.000 3.768 -10.356) 11.021 3.524 ( 0.000 1.656 -6.508) 6.716 3.560 ( 0.000 9.480 -9.386) 13.341 3.681 ( 0.000 1.213 -8.169) 8.259 4.043 ( 0.000 1.966 -34.348) 34.404 4.065 ( -0.000 -4.452 -4.054) 6.021 4.361 ( 0.000 3.536 -0.132) 3.538 4.616 ( 0.000 -2.699 -7.870) 8.320 4.842 ( -0.000 -1.265 -1.072) 1.658 4.956 ( 0.000 0.902 -2.781) 2.923 6.119 ( -0.000 1.339 8.041) 8.152 6.133 ( -0.000 1.597 7.563) 7.730 6.316 ( -0.000 2.623 36.662) 36.755 6.796 ( 0.000 -0.270 -4.994) 5.001 6.843 ( 0.000 -0.631 -8.331) 8.355 7.585 ( 0.000 -3.708 -13.464) 13.965 8.813 ( -0.000 -2.490 2.585) 3.589 8.835 ( -0.000 -3.745 4.056) 5.520 9.467 ( 0.000 3.201 2.480) 4.050 9.613 ( 0.000 5.414 -4.873) 7.284 9.799 ( -0.000 0.658 8.892) 8.917 9.874 ( -0.000 3.733 4.854) 6.123 10.090 ( -0.000 -1.484 0.552) 1.583 10.250 ( 0.000 -0.313 -5.938) 5.946 12.048 ( -0.000 -0.340 1.066) 1.119 12.090 ( 0.000 0.523 -0.900) 1.041 15.874 ( 0.000 1.224 -1.743) 2.130 15.880 ( -0.000 -1.558 -1.284) 2.019 15.942 ( -0.000 -1.210 1.221) 1.719 15.960 ( 0.000 0.734 -0.831) 1.109 17.167 ( -0.000 -8.841 12.594) 15.387 17.368 ( 0.000 7.820 -5.132) 9.354 ======================= Grid point 38 (22/50) ======================= q-point: ( 0.34 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 1.214 -9.203 -4.432) 10.287 1.296 ( -1.355 11.519 0.319) 11.602 1.697 ( 1.815 1.437 -3.976) 4.601 1.716 ( 2.473 -1.610 -5.620) 6.347 1.804 ( 0.950 3.166 29.132) 29.319 2.140 ( 0.145 -7.631 6.163) 9.810 2.296 ( 3.267 4.435 1.263) 5.652 2.495 ( 1.605 -4.204 19.300) 19.817 2.631 ( 1.327 -4.952 15.141) 15.985 2.821 ( -1.922 -6.668 10.593) 12.663 3.416 ( -8.294 5.294 -7.355) 12.285 3.594 ( -0.476 4.146 -4.875) 6.417 3.759 ( 2.428 5.161 -12.146) 13.419 3.884 ( 6.862 8.254 -10.135) 14.763 3.956 ( -2.114 -2.313 -12.450) 12.839 4.054 ( -2.621 2.034 -29.507) 29.693 4.408 ( 0.180 1.713 -1.411) 2.226 4.547 ( -0.144 -6.301 -8.088) 10.254 4.806 ( 1.448 -2.412 4.253) 5.099 4.971 ( 3.015 -2.617 -2.869) 4.916 6.080 ( -4.020 1.884 8.024) 9.170 6.221 ( 2.406 1.430 4.753) 5.516 6.369 ( -0.235 2.603 38.247) 38.336 6.777 ( -1.345 0.249 -5.342) 5.514 6.839 ( 0.771 -0.805 -6.291) 6.389 7.521 ( -0.231 -2.203 -15.876) 16.030 8.736 ( -1.506 -1.640 5.641) 6.065 8.814 ( 2.461 -2.811 2.794) 4.666 9.495 ( -3.347 3.780 -0.368) 5.062 9.715 ( -0.494 3.884 -6.616) 7.688 9.801 ( -1.182 1.444 7.509) 7.738 9.975 ( 1.989 2.930 3.766) 5.169 10.058 ( -0.371 -1.012 -1.685) 2.000 10.252 ( 0.694 -0.341 -4.446) 4.513 12.042 ( -0.040 -0.187 0.966) 0.985 12.101 ( -0.043 0.593 -1.029) 1.188 15.819 ( -0.503 -2.911 0.710) 3.039 15.860 ( 0.992 -2.590 -0.382) 2.800 15.959 ( 0.066 1.649 -0.050) 1.651 15.980 ( -0.473 1.180 -0.846) 1.527 17.024 ( 0.055 -5.096 8.705) 10.087 17.537 ( -1.280 9.149 -4.861) 10.439 ======================= Grid point 39 (23/50) ======================= q-point: (-0.66 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( 7.251 -7.251 -11.250) 15.222 1.412 ( -5.268 5.268 -0.854) 7.498 1.680 ( 3.763 -3.763 -10.211) 11.515 1.778 ( 2.371 -2.371 -0.232) 3.361 1.853 ( -2.183 2.183 42.491) 42.603 2.044 ( 4.965 -4.965 -0.615) 7.048 2.396 ( 2.884 -2.884 5.662) 6.978 2.467 ( 3.073 -3.073 16.351) 16.919 2.598 ( -2.929 2.929 8.875) 9.794 2.715 ( 5.029 -5.029 14.693) 16.324 3.382 ( -8.192 8.192 -5.827) 12.968 3.640 ( -2.658 2.658 2.884) 4.738 3.809 ( 0.085 -0.085 -23.924) 23.925 3.957 ( -2.742 2.742 -7.616) 8.546 3.968 ( -1.637 1.637 -32.500) 32.582 4.173 ( -1.859 1.859 -10.617) 10.938 4.398 ( 3.746 -3.746 -6.021) 8.020 4.432 ( 0.010 -0.010 -3.428) 3.428 4.805 ( 2.856 -2.856 5.426) 6.764 4.973 ( 4.295 -4.295 -3.050) 6.796 6.056 ( -3.158 3.158 7.896) 9.072 6.261 ( 0.214 -0.214 2.894) 2.910 6.395 ( -1.483 1.483 38.869) 38.926 6.766 ( -0.975 0.975 -4.422) 4.632 6.838 ( 0.729 -0.729 -5.593) 5.687 7.496 ( 0.757 -0.757 -16.944) 16.978 8.704 ( -0.048 0.048 6.145) 6.146 8.810 ( 2.613 -2.613 2.592) 4.514 9.498 ( -3.881 3.881 -0.913) 5.563 9.742 ( -2.056 2.056 -3.284) 4.386 9.809 ( -1.762 1.762 2.766) 3.723 10.035 ( -0.042 0.042 4.713) 4.713 10.037 ( 0.055 -0.055 -4.884) 4.884 10.257 ( 0.609 -0.609 -3.055) 3.174 12.040 ( 0.032 -0.032 0.933) 0.935 12.107 ( -0.343 0.343 -1.095) 1.198 15.780 ( 1.327 -1.327 1.185) 2.220 15.842 ( 2.097 -2.097 -0.163) 2.970 15.978 ( -0.810 0.810 -0.072) 1.147 15.986 ( -0.858 0.858 -0.653) 1.378 16.974 ( 2.084 -2.084 7.474) 8.035 17.625 ( -5.874 5.874 -4.709) 9.549 ======================= Grid point 44 (24/50) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -0.000 -14.162 -6.974) 15.786 1.135 ( -0.000 -18.293 -7.333) 19.708 1.578 ( 0.000 6.328 2.679) 6.872 1.708 ( 0.000 0.864 -0.233) 0.895 1.955 ( -0.000 -6.906 1.521) 7.072 2.294 ( 0.000 3.275 -15.040) 15.393 2.669 ( -0.000 0.542 21.555) 21.561 2.817 ( 0.000 2.332 -0.331) 2.356 2.877 ( 0.000 -2.226 -26.093) 26.188 2.968 ( -0.000 -0.502 39.851) 39.854 3.036 ( -0.000 -4.180 6.976) 8.132 3.407 ( 0.000 2.506 -13.892) 14.116 3.417 ( 0.000 -1.464 -13.450) 13.529 3.581 ( 0.000 -2.733 -13.978) 14.243 3.910 ( 0.000 9.346 -1.945) 9.546 4.114 ( 0.000 8.126 4.508) 9.292 4.317 ( -0.000 -4.681 -5.276) 7.053 4.492 ( -0.000 0.528 6.432) 6.454 4.792 ( -0.000 -5.907 -1.855) 6.192 4.828 ( -0.000 -3.536 5.190) 6.280 6.246 ( 0.000 0.139 -3.122) 3.125 6.246 ( 0.000 0.120 -2.610) 2.613 6.730 ( 0.000 0.430 0.181) 0.467 6.734 ( -0.000 0.409 1.322) 1.384 6.969 ( 0.000 -2.568 -31.179) 31.285 7.192 ( -0.000 4.075 32.573) 32.827 8.830 ( -0.000 -0.291 3.833) 3.844 8.855 ( -0.000 -0.460 5.505) 5.525 9.510 ( 0.000 -1.181 -1.798) 2.151 9.641 ( 0.000 4.548 -10.104) 11.081 9.931 ( 0.000 -1.169 -5.245) 5.373 9.944 ( 0.000 -0.793 -6.458) 6.507 10.084 ( -0.000 0.076 9.994) 9.994 10.175 ( 0.000 2.220 -3.027) 3.754 12.061 ( -0.000 -0.191 1.136) 1.152 12.085 ( 0.000 0.509 -1.629) 1.706 15.793 ( -0.000 -2.647 1.675) 3.132 15.806 ( -0.000 -2.912 2.046) 3.559 15.985 ( 0.000 1.525 -0.552) 1.622 15.993 ( 0.000 1.271 -0.738) 1.470 17.100 ( -0.000 -4.416 8.393) 9.484 17.653 ( 0.000 13.238 -8.369) 15.661 ======================= Grid point 45 (25/50) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 7.492 -7.492 -10.054) 14.607 0.948 ( 16.368 -16.368 -7.106) 24.213 1.671 ( -2.391 2.391 2.318) 4.099 1.700 ( -0.175 0.175 -0.980) 1.011 1.876 ( 4.003 -4.003 0.500) 5.683 2.334 ( -1.451 1.451 -17.776) 17.894 2.711 ( 0.392 -0.392 12.816) 12.828 2.754 ( 2.070 -2.070 19.262) 19.483 2.912 ( -0.878 0.878 -34.687) 34.709 2.970 ( -2.397 2.397 16.377) 16.724 2.979 ( 1.986 -1.986 31.739) 31.863 3.370 ( -1.209 1.209 -15.261) 15.356 3.451 ( 2.609 -2.609 -18.022) 18.396 3.546 ( -0.269 0.269 -9.611) 9.619 4.076 ( -4.374 4.374 -2.833) 6.803 4.197 ( 1.150 -1.150 -4.508) 4.793 4.218 ( -6.228 6.228 0.002) 8.808 4.521 ( 0.943 -0.943 8.810) 8.911 4.703 ( 5.228 -5.228 -2.604) 7.838 4.792 ( 3.352 -3.352 5.468) 7.237 6.244 ( -0.368 0.368 -1.477) 1.566 6.245 ( -0.330 0.330 -5.800) 5.819 6.728 ( -0.518 0.518 -0.422) 0.845 6.750 ( 0.235 -0.235 2.199) 2.224 6.941 ( 1.185 -1.185 -31.206) 31.251 7.237 ( -2.366 2.366 33.311) 33.479 8.834 ( 0.220 -0.220 6.513) 6.521 8.841 ( 0.398 -0.398 4.973) 5.004 9.495 ( 0.551 -0.551 -3.684) 3.765 9.697 ( -3.851 3.851 -10.162) 11.530 9.904 ( -0.005 0.005 -7.537) 7.537 9.944 ( 1.102 -1.102 -5.333) 5.556 10.087 ( -0.177 0.177 9.358) 9.361 10.204 ( -0.715 0.715 -2.474) 2.672 12.059 ( 0.065 -0.065 1.074) 1.078 12.091 ( -0.280 0.280 -1.709) 1.754 15.759 ( 1.274 -1.274 1.961) 2.663 15.776 ( 1.906 -1.906 1.910) 3.304 16.003 ( -0.718 0.718 -0.669) 1.216 16.004 ( -0.619 0.619 -0.344) 0.940 17.056 ( 1.789 -1.789 8.080) 8.467 17.807 ( -8.587 8.587 -5.948) 13.522 ======================= Grid point 48 (26/50) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -9.852 2.285 6.403) 11.970 1.313 ( 7.624 -1.670 -4.612) 9.065 1.693 ( -4.194 5.457 -2.287) 7.253 1.739 ( 0.450 3.202 3.936) 5.094 2.190 ( -5.928 4.284 -3.751) 8.220 2.282 ( 2.863 2.670 7.556) 8.510 2.705 ( -0.546 -0.661 -0.485) 0.985 2.750 ( 3.940 -0.397 -9.662) 10.442 2.859 ( -1.264 -2.077 -15.123) 15.317 2.874 ( 0.275 -2.560 19.380) 19.550 3.166 ( -3.197 -0.242 -3.796) 4.969 3.222 ( 2.463 -2.981 0.282) 3.877 3.592 ( -2.818 5.030 -0.118) 5.767 3.634 ( -0.964 2.644 8.439) 8.896 3.799 ( 0.866 -2.783 -4.356) 5.241 3.875 ( 6.346 -2.086 4.142) 7.860 4.385 ( -5.610 -0.003 5.966) 8.190 4.482 ( 3.840 -0.750 -8.116) 9.010 4.950 ( -2.114 3.078 5.284) 6.470 4.963 ( -0.806 2.867 -5.387) 6.156 6.193 ( 0.482 -1.789 -7.401) 7.629 6.194 ( 0.622 -1.768 8.445) 8.651 6.739 ( -0.770 0.706 4.371) 4.495 6.753 ( 0.550 0.541 -4.574) 4.639 7.034 ( -2.141 0.288 30.350) 30.427 7.081 ( 2.577 -1.107 -30.476) 30.605 8.844 ( -0.161 0.136 -3.282) 3.288 8.848 ( 0.118 -0.148 0.804) 0.826 9.496 ( -0.233 -1.462 2.120) 2.586 9.514 ( 1.587 -2.063 1.361) 2.937 9.909 ( -0.548 -0.662 7.530) 7.579 9.925 ( 0.975 -1.110 -6.813) 6.972 10.150 ( -1.718 1.909 0.467) 2.610 10.178 ( 1.001 1.197 -0.244) 1.580 12.067 ( -0.242 0.046 -1.390) 1.411 12.073 ( 0.310 -0.109 1.503) 1.538 15.843 ( -1.291 0.124 -1.914) 2.312 15.858 ( 0.070 -0.095 0.735) 0.745 15.957 ( 0.175 0.079 0.464) 0.502 15.963 ( 0.608 -0.046 0.075) 0.614 17.228 ( -4.677 0.678 -9.807) 10.886 17.338 ( 6.380 -2.673 10.372) 12.467 ======================= Grid point 51 (27/50) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( 0.000 -0.000 -10.609) 10.609 0.223 ( 0.000 -0.000 -10.609) 10.609 1.348 ( 0.000 -0.000 -64.140) 64.140 1.738 ( 0.000 -0.000 -2.656) 2.656 1.802 ( -0.000 0.000 7.552) 7.552 1.802 ( -0.000 0.000 7.552) 7.552 2.546 ( 0.000 -0.000 -5.764) 5.764 2.744 ( 0.000 -0.000 -13.506) 13.506 2.744 ( 0.000 -0.000 -13.506) 13.506 3.164 ( -0.000 0.000 1.683) 1.683 3.164 ( -0.000 0.000 1.683) 1.683 3.401 ( 0.000 -0.000 -5.239) 5.239 3.418 ( -0.000 0.000 18.343) 18.343 3.886 ( -0.000 0.000 42.112) 42.112 4.091 ( 0.000 -0.000 -3.018) 3.018 4.091 ( 0.000 -0.000 -3.018) 3.018 4.256 ( 0.000 -0.000 -10.745) 10.745 4.669 ( -0.000 0.000 8.551) 8.551 4.669 ( -0.000 0.000 8.551) 8.551 4.803 ( -0.000 0.000 3.069) 3.069 6.083 ( 0.000 -0.000 -9.158) 9.158 6.083 ( 0.000 -0.000 -9.158) 9.158 6.231 ( 0.000 -0.000 -33.685) 33.685 6.817 ( -0.000 0.000 4.166) 4.166 6.817 ( -0.000 0.000 4.166) 4.166 7.855 ( -0.000 0.000 19.901) 19.901 8.944 ( -0.000 0.000 4.526) 4.526 8.944 ( -0.000 0.000 4.526) 4.526 9.381 ( 0.000 -0.000 -3.817) 3.817 9.672 ( 0.000 -0.000 -4.347) 4.347 9.756 ( 0.000 -0.000 -6.281) 6.281 9.756 ( 0.000 -0.000 -6.281) 6.281 10.149 ( 0.000 -0.000 -3.918) 3.918 10.260 ( -0.000 0.000 5.822) 5.822 12.064 ( 0.000 -0.000 -1.291) 1.291 12.076 ( -0.000 0.000 0.680) 0.680 15.768 ( -0.000 0.000 1.550) 1.550 15.768 ( -0.000 0.000 1.550) 1.550 16.009 ( 0.000 -0.000 -0.413) 0.413 16.009 ( 0.000 -0.000 -0.413) 0.413 17.158 ( -0.000 0.000 5.179) 5.179 18.011 ( 0.000 -0.000 -0.022) 0.022 ======================= Grid point 53 (28/50) ======================= q-point: (-0.13 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 9.244 9.244 -5.665) 14.247 1.351 ( 6.340 6.340 -16.154) 18.476 1.657 ( 7.427 7.427 -23.909) 26.114 1.699 ( -0.162 -0.162 1.162) 1.184 1.764 ( -1.586 -1.586 3.996) 4.583 2.102 ( 5.851 5.851 1.598) 8.428 2.321 ( -3.058 -3.058 -10.546) 11.398 2.721 ( -1.554 -1.554 -4.936) 5.403 2.799 ( -0.427 -0.427 -18.733) 18.743 2.913 ( -3.408 -3.408 -7.843) 9.205 3.231 ( -4.068 -4.068 5.292) 7.817 3.484 ( 1.565 1.565 -0.660) 2.310 3.686 ( 9.143 9.143 13.603) 18.768 3.843 ( -0.691 -0.691 34.699) 34.713 3.937 ( -2.304 -2.304 3.735) 4.956 4.037 ( -4.305 -4.305 4.330) 7.471 4.270 ( 3.401 3.401 7.573) 8.971 4.774 ( -1.920 -1.920 12.962) 13.243 4.791 ( 2.618 2.618 -3.454) 5.064 5.011 ( 3.021 3.021 2.936) 5.184 6.008 ( -1.609 -1.609 -9.751) 10.013 6.199 ( 1.891 1.891 -5.123) 5.779 6.299 ( 1.330 1.330 -35.588) 35.638 6.768 ( -1.330 -1.330 6.924) 7.175 6.866 ( 0.365 0.365 4.831) 4.858 7.598 ( -2.641 -2.641 12.658) 13.198 8.784 ( -2.673 -2.673 -5.416) 6.605 8.957 ( 0.154 0.154 4.282) 4.288 9.301 ( -1.409 -1.409 -9.602) 9.806 9.617 ( 2.842 2.842 5.700) 6.975 9.753 ( -0.073 -0.073 -6.320) 6.321 9.913 ( 3.007 3.007 -6.802) 8.021 10.089 ( -1.130 -1.130 -0.225) 1.614 10.268 ( 0.317 0.317 4.439) 4.462 12.049 ( -0.247 -0.247 -1.161) 1.213 12.086 ( 0.251 0.251 0.884) 0.953 15.863 ( 1.438 1.438 2.253) 3.034 15.875 ( -0.481 -0.481 1.958) 2.073 15.950 ( -0.404 -0.404 -0.512) 0.767 15.968 ( -0.607 -0.607 -0.617) 1.057 17.216 ( -5.737 -5.737 -13.575) 15.814 17.311 ( 3.214 3.214 5.403) 7.061 ======================= Grid point 54 (29/50) ======================= q-point: (-0.13 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 4.160 4.160 -3.978) 7.102 1.413 ( -1.061 -1.061 5.933) 6.120 1.701 ( 0.185 0.185 -1.093) 1.124 1.757 ( 0.972 0.972 -41.180) 41.203 1.887 ( 3.107 3.107 -0.901) 4.486 2.226 ( -1.525 -1.525 -2.946) 3.651 2.339 ( 5.924 5.924 -0.858) 8.422 2.569 ( -5.329 -5.329 -0.722) 7.571 2.775 ( -0.469 -0.469 -20.485) 20.496 2.880 ( 0.859 0.859 1.738) 2.121 3.073 ( -3.135 -3.135 -9.988) 10.928 3.545 ( 1.220 1.220 -4.406) 4.731 3.825 ( -0.214 -0.214 35.313) 35.314 3.859 ( -1.711 -1.711 9.786) 10.081 3.901 ( -1.712 -1.712 8.111) 8.465 4.040 ( 7.081 7.081 15.045) 18.073 4.379 ( 1.616 1.616 8.280) 8.589 4.635 ( -3.988 -3.988 9.285) 10.864 4.880 ( 1.420 1.420 -5.454) 5.812 5.096 ( 1.112 1.112 3.098) 3.474 5.954 ( -0.854 -0.854 -9.517) 9.593 6.252 ( 0.690 0.690 -1.200) 1.547 6.341 ( 0.632 0.632 -36.340) 36.351 6.731 ( -0.433 -0.433 3.425) 3.480 6.868 ( -0.100 -0.100 4.547) 4.549 7.529 ( -0.855 -0.855 14.799) 14.848 8.710 ( -0.956 -0.956 -6.587) 6.725 8.960 ( 0.036 0.036 4.195) 4.195 9.269 ( -0.353 -0.353 -7.368) 7.385 9.688 ( 0.819 0.819 9.319) 9.391 9.750 ( -0.044 -0.044 -6.370) 6.371 10.014 ( 1.699 1.699 -4.069) 4.726 10.053 ( -0.680 -0.680 0.367) 1.030 10.281 ( 0.223 0.223 2.882) 2.899 12.042 ( -0.100 -0.100 -1.115) 1.124 12.095 ( 0.141 0.141 1.019) 1.039 15.832 ( -0.888 -0.888 -0.581) 1.383 15.893 ( 0.136 0.136 2.367) 2.375 15.951 ( 0.076 0.076 -0.263) 0.285 15.961 ( 0.162 0.162 -0.466) 0.519 17.070 ( -1.742 -1.742 -9.448) 9.764 17.423 ( 1.774 1.774 6.158) 6.650 ======================= Grid point 58 (30/50) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( 0.000 14.313 -0.000) 14.313 0.732 ( 0.000 17.103 -0.000) 17.103 1.084 ( 0.000 22.804 -0.000) 22.804 1.774 ( 0.000 3.541 -0.000) 3.541 2.007 ( 0.000 2.828 -0.000) 2.828 2.089 ( 0.000 6.973 -0.000) 6.973 2.148 ( -0.000 -10.572 0.000) 10.572 2.489 ( -0.000 -5.516 0.000) 5.516 2.575 ( -0.000 -0.663 0.000) 0.663 3.038 ( -0.000 -6.216 0.000) 6.216 3.490 ( 0.000 4.805 -0.000) 4.805 3.564 ( -0.000 -0.629 0.000) 0.629 3.565 ( 0.000 2.683 -0.000) 2.683 3.812 ( -0.000 -7.931 0.000) 7.931 4.098 ( 0.000 0.223 -0.000) 0.223 4.268 ( 0.000 6.272 -0.000) 6.272 4.522 ( 0.000 3.937 -0.000) 3.937 4.749 ( -0.000 -1.532 0.000) 1.532 4.941 ( 0.000 3.362 -0.000) 3.362 4.984 ( -0.000 -4.263 0.000) 4.263 5.785 ( 0.000 0.414 -0.000) 0.414 5.989 ( 0.000 1.044 -0.000) 1.044 6.002 ( 0.000 1.535 -0.000) 1.535 6.858 ( -0.000 -0.207 0.000) 0.207 7.008 ( -0.000 -2.240 0.000) 2.240 7.684 ( -0.000 -0.234 0.000) 0.234 8.848 ( -0.000 -3.988 0.000) 3.988 8.861 ( -0.000 -4.433 0.000) 4.433 9.326 ( 0.000 6.509 -0.000) 6.509 9.537 ( 0.000 7.483 -0.000) 7.483 9.698 ( -0.000 -0.343 0.000) 0.343 9.737 ( 0.000 2.590 -0.000) 2.590 10.092 ( -0.000 -0.388 0.000) 0.388 10.318 ( -0.000 -0.167 0.000) 0.167 12.042 ( -0.000 -0.321 0.000) 0.321 12.090 ( 0.000 0.366 -0.000) 0.366 15.849 ( 0.000 2.767 -0.000) 2.767 15.952 ( -0.000 -2.510 0.000) 2.510 15.958 ( 0.000 0.969 -0.000) 0.969 15.967 ( -0.000 -1.970 0.000) 1.970 17.093 ( -0.000 -4.119 0.000) 4.119 17.299 ( 0.000 4.668 -0.000) 4.668 ======================= Grid point 59 (31/50) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 2.829 10.699 -0.000) 11.066 1.005 ( -2.758 16.340 0.000) 16.571 1.557 ( 8.065 10.779 -0.000) 13.462 1.811 ( -3.782 3.952 0.000) 5.470 1.877 ( -4.475 -12.120 0.000) 12.920 2.118 ( 3.957 3.280 -0.000) 5.139 2.246 ( 0.800 7.474 0.000) 7.516 2.364 ( 3.030 -9.109 -0.000) 9.600 2.525 ( 5.356 -8.614 -0.000) 10.143 2.847 ( -5.661 -5.552 0.000) 7.929 3.435 ( -10.492 1.261 0.000) 10.567 3.522 ( -2.353 3.073 0.000) 3.871 3.799 ( 10.459 6.240 -0.000) 12.178 3.837 ( 6.940 -0.084 -0.000) 6.940 4.086 ( -1.800 0.538 0.000) 1.879 4.290 ( -6.651 3.676 0.000) 7.599 4.639 ( 2.561 4.254 -0.000) 4.966 4.723 ( 1.806 -2.304 -0.000) 2.927 4.869 ( -1.229 -6.255 0.000) 6.375 5.020 ( 2.866 0.965 -0.000) 3.024 5.800 ( 0.493 0.490 -0.000) 0.695 5.947 ( -3.840 1.209 0.000) 4.026 6.108 ( 3.679 2.463 -0.000) 4.427 6.855 ( -0.351 -0.907 0.000) 0.973 6.944 ( -1.540 -1.289 0.000) 2.008 7.677 ( -0.175 -0.296 0.000) 0.344 8.712 ( -2.947 -2.608 0.000) 3.935 8.859 ( 4.378 -4.248 -0.000) 6.101 9.386 ( -5.547 6.518 0.000) 8.559 9.686 ( -0.283 -0.298 0.000) 0.411 9.743 ( 4.205 6.522 -0.000) 7.759 9.807 ( 0.598 3.045 -0.000) 3.103 10.085 ( 0.081 -0.193 -0.000) 0.209 10.312 ( -0.021 -0.475 -0.000) 0.476 12.035 ( -0.111 -0.247 0.000) 0.271 12.100 ( 0.091 0.539 -0.000) 0.547 15.878 ( -1.190 -3.217 0.000) 3.431 15.912 ( 0.600 2.590 -0.000) 2.658 15.925 ( 0.532 -2.631 -0.000) 2.684 15.971 ( -0.677 0.945 0.000) 1.163 16.999 ( -0.598 -4.040 -0.000) 4.084 17.430 ( 0.839 6.922 0.000) 6.973 ======================= Grid point 60 (32/50) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 3.291 8.370 -0.000) 8.994 1.240 ( -3.870 11.561 0.000) 12.191 1.533 ( -3.826 -11.878 0.000) 12.479 1.773 ( 3.686 0.553 -0.000) 3.727 1.809 ( -3.959 3.800 0.000) 5.487 2.230 ( 2.395 0.729 -0.000) 2.504 2.270 ( 6.440 -9.268 -0.000) 11.285 2.404 ( 0.260 6.565 0.000) 6.570 2.489 ( 12.838 -13.271 -0.000) 18.465 2.646 ( -4.805 -3.058 0.000) 5.695 3.287 ( -11.653 7.124 0.000) 13.659 3.529 ( -2.113 2.188 0.000) 3.042 3.978 ( 2.221 3.618 -0.000) 4.245 4.014 ( 0.199 0.023 -0.000) 0.200 4.196 ( 7.717 7.435 -0.000) 10.716 4.203 ( -6.142 1.662 0.000) 6.363 4.620 ( -1.272 -9.816 -0.000) 9.898 4.748 ( 0.814 2.470 -0.000) 2.601 4.786 ( 1.910 -1.492 -0.000) 2.424 5.072 ( 3.389 -2.101 -0.000) 3.988 5.818 ( 0.411 0.168 -0.000) 0.444 5.904 ( -3.479 2.166 0.000) 4.098 6.206 ( 1.908 0.996 -0.000) 2.152 6.815 ( -1.816 0.203 0.000) 1.827 6.913 ( -0.090 -0.592 -0.000) 0.598 7.669 ( -0.126 -0.141 0.000) 0.189 8.637 ( -1.184 -0.723 0.000) 1.387 8.860 ( 4.291 -4.285 -0.000) 6.064 9.394 ( -6.490 6.585 0.000) 9.246 9.677 ( 0.032 -0.258 -0.000) 0.260 9.862 ( -0.765 2.311 0.000) 2.435 9.900 ( 1.373 2.976 -0.000) 3.277 10.088 ( 0.226 0.058 -0.000) 0.233 10.301 ( 0.155 -0.611 -0.000) 0.630 12.030 ( -0.072 -0.071 0.000) 0.101 12.111 ( -0.083 0.430 0.000) 0.438 15.804 ( -0.086 -2.216 -0.000) 2.218 15.893 ( 1.342 -2.283 -0.000) 2.648 15.958 ( -0.160 1.254 0.000) 1.264 15.973 ( -0.903 1.013 0.000) 1.357 16.931 ( 0.515 -2.387 -0.000) 2.442 17.560 ( -1.612 5.727 0.000) 5.950 ======================= Grid point 65 (33/50) ======================= q-point: ( 0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -0.000 -8.879 -2.107) 9.126 1.309 ( 0.000 10.691 -0.557) 10.705 1.667 ( 0.000 5.309 -1.766) 5.595 1.696 ( 0.000 -7.376 -12.848) 14.815 1.795 ( -0.000 4.529 26.606) 26.989 2.142 ( -0.000 -8.193 8.341) 11.692 2.260 ( 0.000 4.204 2.438) 4.860 2.480 ( -0.000 -3.704 21.661) 21.975 2.609 ( -0.000 -5.282 17.400) 18.184 2.852 ( -0.000 -6.552 7.562) 10.006 3.536 ( 0.000 5.106 -9.530) 10.812 3.565 ( 0.000 2.954 -12.396) 12.743 3.762 ( 0.000 9.892 -3.195) 10.395 3.778 ( 0.000 7.024 -7.012) 9.925 3.980 ( 0.000 -3.348 -12.088) 12.543 4.083 ( 0.000 2.006 -34.770) 34.828 4.407 ( 0.000 1.064 0.657) 1.250 4.547 ( 0.000 -4.196 -7.690) 8.761 4.792 ( -0.000 -3.504 3.503) 4.955 4.938 ( -0.000 -2.800 -2.665) 3.865 6.151 ( -0.000 1.879 6.967) 7.216 6.167 ( -0.000 1.706 6.481) 6.702 6.372 ( -0.000 2.938 38.555) 38.667 6.795 ( 0.000 0.083 -5.258) 5.259 6.828 ( 0.000 -0.760 -7.329) 7.368 7.524 ( 0.000 -2.549 -15.931) 16.133 8.769 ( -0.000 -1.967 4.461) 4.875 8.771 ( -0.000 -2.616 4.510) 5.214 9.530 ( 0.000 2.720 -1.546) 3.129 9.721 ( 0.000 5.422 -7.168) 8.988 9.815 ( -0.000 1.018 10.227) 10.277 9.951 ( 0.000 3.743 2.950) 4.766 10.063 ( 0.000 -1.167 -1.517) 1.914 10.244 ( 0.000 -0.315 -5.076) 5.085 12.042 ( -0.000 -0.209 0.942) 0.965 12.102 ( 0.000 0.666 -1.022) 1.219 15.828 ( -0.000 -3.150 0.444) 3.182 15.846 ( -0.000 -3.154 0.060) 3.155 15.958 ( 0.000 1.921 -0.069) 1.922 15.985 ( 0.000 1.298 -1.063) 1.677 17.024 ( -0.000 -5.729 8.796) 10.497 17.551 ( 0.000 10.330 -4.535) 11.282 ======================= Grid point 66 (34/50) ======================= q-point: (-0.59 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 2.486 -11.298 -10.555) 15.660 1.423 ( 4.460 -4.860 -8.638) 10.868 1.599 ( 2.568 -0.889 -5.065) 5.748 1.743 ( 0.782 -0.012 -0.712) 1.057 1.875 ( 0.337 3.733 28.271) 28.518 1.990 ( 0.173 -6.607 9.602) 11.657 2.336 ( 2.486 0.344 12.556) 12.804 2.427 ( 1.006 -2.831 17.998) 18.247 2.597 ( 2.289 1.184 10.725) 11.030 2.710 ( -2.735 -4.358 7.129) 8.792 3.530 ( -6.400 5.725 -8.530) 12.104 3.676 ( -0.334 4.013 -6.451) 7.605 3.810 ( -0.572 -1.619 -13.142) 13.253 3.952 ( 1.332 4.504 -20.055) 20.598 4.037 ( -2.120 4.062 -20.450) 20.957 4.134 ( 2.223 7.199 -12.686) 14.755 4.417 ( -2.440 -5.585 -7.240) 9.464 4.421 ( 0.066 -1.006 -0.658) 1.204 4.745 ( 2.815 -3.573 5.373) 7.040 4.887 ( 3.840 -5.682 -2.721) 7.378 6.125 ( -3.629 2.538 6.872) 8.175 6.242 ( 1.727 0.603 4.216) 4.596 6.419 ( -0.887 2.320 39.965) 40.042 6.786 ( -0.954 0.552 -5.137) 5.254 6.825 ( 0.647 -0.654 -5.984) 6.054 7.486 ( 0.326 -1.393 -17.740) 17.797 8.712 ( -0.741 -0.787 5.715) 5.817 8.765 ( 1.931 -2.078 4.052) 4.947 9.553 ( -1.647 1.969 -3.014) 3.959 9.790 ( -2.588 3.552 -1.201) 4.556 9.838 ( -0.855 2.303 2.832) 3.749 10.022 ( 0.697 1.652 0.306) 1.819 10.043 ( -0.156 -0.510 -2.630) 2.683 10.245 ( 0.524 -0.269 -2.966) 3.024 12.039 ( -0.006 -0.068 0.865) 0.867 12.113 ( -0.199 0.556 -1.124) 1.270 15.764 ( 0.272 -2.486 1.107) 2.735 15.802 ( 1.792 -2.994 0.416) 3.514 15.990 ( -0.367 1.319 -0.228) 1.388 16.001 ( -0.565 0.885 -0.600) 1.210 16.944 ( 0.952 -3.031 6.991) 7.679 17.724 ( -3.739 9.153 -3.587) 10.518 ======================= Grid point 72 (35/50) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -0.000 -11.905 -9.427) 15.185 0.722 ( -0.000 -21.333 -8.921) 23.124 1.681 ( 0.000 3.688 1.411) 3.949 1.713 ( 0.000 0.133 -0.364) 0.388 1.836 ( -0.000 -4.792 0.197) 4.796 2.350 ( 0.000 2.305 -20.314) 20.445 2.688 ( -0.000 1.062 17.270) 17.302 2.750 ( -0.000 -4.502 13.031) 13.787 2.918 ( 0.000 1.980 -40.487) 40.535 2.954 ( -0.000 -0.656 45.015) 45.020 3.004 ( -0.000 0.651 13.632) 13.647 3.393 ( 0.000 -0.940 -17.095) 17.121 3.409 ( 0.000 -1.846 -18.002) 18.097 3.553 ( 0.000 0.380 -10.258) 10.265 4.094 ( 0.000 7.717 -4.756) 9.065 4.209 ( 0.000 -2.144 -2.884) 3.594 4.302 ( 0.000 7.144 -1.123) 7.231 4.495 ( -0.000 0.022 7.111) 7.111 4.648 ( -0.000 -8.293 -0.428) 8.304 4.753 ( -0.000 -3.612 5.637) 6.695 6.248 ( 0.000 0.081 -4.145) 4.146 6.248 ( 0.000 0.069 -4.034) 4.034 6.740 ( -0.000 0.409 0.778) 0.879 6.741 ( -0.000 0.262 1.188) 1.216 6.929 ( 0.000 -1.360 -31.290) 31.320 7.262 ( -0.000 2.668 33.949) 34.054 8.828 ( -0.000 0.023 5.738) 5.738 8.839 ( -0.000 -0.903 6.474) 6.536 9.488 ( 0.000 -0.886 -4.442) 4.530 9.740 ( 0.000 4.887 -9.409) 10.603 9.912 ( 0.000 -0.702 -7.016) 7.051 9.924 ( 0.000 -1.251 -7.201) 7.309 10.089 ( -0.000 0.288 10.309) 10.313 10.211 ( 0.000 1.299 -2.740) 3.032 12.058 ( -0.000 -0.063 1.042) 1.044 12.094 ( 0.000 0.325 -1.741) 1.771 15.748 ( -0.000 -1.665 1.782) 2.438 15.754 ( -0.000 -2.103 2.017) 2.915 16.009 ( 0.000 0.845 -0.430) 0.948 16.011 ( 0.000 0.606 -0.453) 0.756 17.039 ( -0.000 -1.909 7.920) 8.147 17.899 ( 0.000 10.370 -3.587) 10.973 ======================= Grid point 76 (36/50) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -3.526 3.526 6.084) 7.867 1.264 ( 3.188 -3.188 -5.496) 7.109 1.776 ( -2.588 2.588 -5.948) 6.983 1.788 ( -1.302 1.302 6.632) 6.883 2.278 ( -4.008 4.008 -5.643) 7.998 2.319 ( -0.302 0.302 7.897) 7.909 2.678 ( 0.836 -0.836 0.913) 1.494 2.704 ( 3.115 -3.115 -4.950) 6.626 2.845 ( -0.316 0.316 -48.318) 48.320 2.851 ( 0.358 -0.358 49.390) 49.392 3.164 ( -0.163 0.163 8.723) 8.726 3.178 ( 1.389 -1.389 -9.602) 9.800 3.666 ( -2.889 2.889 8.188) 9.151 3.720 ( -4.097 4.097 -9.708) 11.305 3.733 ( 2.078 -2.078 -4.834) 5.657 3.821 ( 3.878 -3.878 9.201) 10.711 4.405 ( -1.961 1.961 6.139) 6.736 4.451 ( 2.239 -2.239 -7.358) 8.011 5.000 ( -1.580 1.580 5.525) 5.960 5.005 ( -1.075 1.075 -5.512) 5.718 6.166 ( 0.738 -0.738 -9.186) 9.245 6.167 ( 0.822 -0.822 9.530) 9.601 6.752 ( -0.529 0.529 5.002) 5.058 6.758 ( 0.047 -0.047 -5.059) 5.059 7.043 ( -0.653 0.653 29.845) 29.859 7.060 ( 1.002 -1.002 -29.871) 29.905 8.846 ( -0.039 0.039 -6.802) 6.802 8.846 ( 0.008 -0.008 5.843) 5.843 9.475 ( 0.503 -0.503 5.982) 6.024 9.481 ( 1.102 -1.102 -4.634) 4.889 9.903 ( 0.016 -0.016 7.784) 7.784 9.908 ( 0.544 -0.544 -7.621) 7.660 10.181 ( -1.091 1.091 0.920) 1.796 10.191 ( -0.084 0.084 -0.761) 0.770 12.068 ( -0.084 0.084 -1.466) 1.471 12.070 ( 0.115 -0.115 1.507) 1.515 15.847 ( -0.309 0.309 -1.942) 1.991 15.854 ( 0.311 -0.311 1.546) 1.607 15.959 ( -0.119 0.119 0.451) 0.481 15.961 ( 0.092 -0.092 -0.290) 0.318 17.249 ( -1.497 1.497 -10.253) 10.470 17.288 ( 2.327 -2.327 10.489) 10.993 ======================= Grid point 87 (37/50) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 0.000 11.205 -0.000) 11.205 1.050 ( 0.000 14.837 -0.000) 14.837 1.459 ( 0.000 14.683 -0.000) 14.683 1.859 ( 0.000 4.886 -0.000) 4.886 1.925 ( -0.000 -11.624 0.000) 11.624 2.069 ( 0.000 3.227 -0.000) 3.227 2.238 ( 0.000 7.682 -0.000) 7.682 2.336 ( -0.000 -9.427 0.000) 9.427 2.463 ( -0.000 -11.609 0.000) 11.609 2.912 ( -0.000 -6.350 0.000) 6.350 3.587 ( 0.000 4.837 -0.000) 4.837 3.589 ( 0.000 2.963 -0.000) 2.963 3.643 ( 0.000 5.120 -0.000) 5.120 3.720 ( -0.000 -0.463 0.000) 0.463 4.105 ( 0.000 0.606 -0.000) 0.606 4.369 ( 0.000 3.623 -0.000) 3.623 4.605 ( 0.000 4.256 -0.000) 4.256 4.705 ( -0.000 -3.000 0.000) 3.000 4.880 ( -0.000 -6.030 0.000) 6.030 4.988 ( 0.000 1.101 -0.000) 1.101 5.795 ( 0.000 0.541 -0.000) 0.541 6.018 ( 0.000 1.947 -0.000) 1.947 6.039 ( 0.000 2.158 -0.000) 2.158 6.856 ( -0.000 -0.002 0.000) 0.002 6.963 ( -0.000 -2.229 0.000) 2.229 7.679 ( -0.000 -0.309 0.000) 0.309 8.777 ( -0.000 -3.239 0.000) 3.239 8.780 ( -0.000 -3.691 0.000) 3.691 9.453 ( 0.000 6.214 -0.000) 6.214 9.689 ( 0.000 7.660 -0.000) 7.660 9.689 ( -0.000 -0.540 0.000) 0.540 9.800 ( 0.000 3.651 -0.000) 3.651 10.084 ( -0.000 -0.297 0.000) 0.297 10.312 ( -0.000 -0.477 0.000) 0.477 12.036 ( -0.000 -0.273 0.000) 0.273 12.099 ( 0.000 0.585 -0.000) 0.585 15.893 ( -0.000 -3.319 0.000) 3.319 15.906 ( 0.000 2.888 -0.000) 2.888 15.917 ( -0.000 -3.114 0.000) 3.114 15.979 ( 0.000 1.051 -0.000) 1.051 17.005 ( -0.000 -4.506 0.000) 4.506 17.421 ( 0.000 7.619 -0.000) 7.619 ======================= Grid point 88 (38/50) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 3.157 6.725 -0.000) 7.429 1.298 ( -1.988 13.039 0.000) 13.189 1.635 ( -5.503 -11.750 0.000) 12.974 1.697 ( 3.098 3.749 -0.000) 4.863 1.903 ( -4.673 5.198 0.000) 6.990 2.168 ( 3.639 -10.193 -0.000) 10.823 2.172 ( 3.216 2.050 -0.000) 3.814 2.245 ( 10.631 -18.505 -0.000) 21.341 2.390 ( 0.743 6.771 0.000) 6.812 2.744 ( -4.307 -4.795 0.000) 6.445 3.516 ( -10.898 6.389 0.000) 12.633 3.588 ( -4.120 3.598 0.000) 5.470 3.897 ( 5.731 5.518 -0.000) 7.956 3.908 ( 9.608 3.848 -0.000) 10.349 4.121 ( -0.125 3.623 0.000) 3.625 4.334 ( -6.293 0.791 0.000) 6.343 4.635 ( -0.011 -6.620 -0.000) 6.620 4.717 ( 2.183 3.528 -0.000) 4.148 4.759 ( 0.585 -4.358 -0.000) 4.397 5.006 ( 2.818 -2.495 -0.000) 3.764 5.810 ( 0.304 0.516 -0.000) 0.599 5.985 ( -4.416 2.481 0.000) 5.065 6.153 ( 3.376 1.910 -0.000) 3.878 6.847 ( -1.162 0.052 0.000) 1.163 6.918 ( -0.383 -1.252 0.000) 1.309 7.671 ( -0.119 -0.254 0.000) 0.280 8.670 ( -2.060 -1.635 0.000) 2.629 8.782 ( 3.575 -3.481 -0.000) 4.990 9.512 ( -4.994 6.026 0.000) 7.826 9.677 ( 0.001 -0.527 -0.000) 0.527 9.862 ( 2.177 5.440 -0.000) 5.859 9.875 ( -0.483 3.699 0.000) 3.731 10.083 ( 0.248 -0.005 -0.000) 0.248 10.299 ( 0.059 -0.875 -0.000) 0.877 12.031 ( -0.065 -0.126 0.000) 0.142 12.112 ( -0.036 0.649 0.000) 0.650 15.812 ( -0.662 -3.299 0.000) 3.365 15.865 ( 1.359 -3.318 -0.000) 3.585 15.959 ( 0.035 2.038 0.000) 2.038 15.990 ( -0.746 0.940 0.000) 1.200 16.924 ( 0.231 -3.430 -0.000) 3.437 17.586 ( -0.945 8.645 0.000) 8.697 ======================= Grid point 89 (39/50) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 7.117 -7.117 -0.000) 10.065 1.326 ( -3.803 3.803 0.000) 5.378 1.430 ( -7.322 7.322 0.000) 10.355 1.749 ( 1.960 -1.960 -0.000) 2.772 1.905 ( -5.390 5.390 0.000) 7.623 2.100 ( 7.491 -7.491 -0.000) 10.594 2.171 ( 17.370 -17.370 -0.000) 24.565 2.227 ( 0.971 -0.971 -0.000) 1.373 2.504 ( -2.512 2.512 0.000) 3.553 2.613 ( -0.488 0.488 0.000) 0.690 3.467 ( -10.132 10.132 0.000) 14.328 3.582 ( -3.220 3.220 0.000) 4.554 4.006 ( 1.370 -1.370 -0.000) 1.937 4.051 ( -2.251 2.251 0.000) 3.183 4.236 ( -2.679 2.679 0.000) 3.789 4.298 ( -0.357 0.357 0.000) 0.505 4.456 ( 3.524 -3.524 -0.000) 4.983 4.743 ( 2.758 -2.758 -0.000) 3.901 4.783 ( -0.916 0.916 0.000) 1.296 5.005 ( 4.385 -4.385 -0.000) 6.202 5.820 ( -0.054 0.054 0.000) 0.076 5.963 ( -3.619 3.619 0.000) 5.119 6.210 ( 0.647 -0.647 -0.000) 0.916 6.831 ( -1.176 1.176 0.000) 1.663 6.902 ( 0.432 -0.432 -0.000) 0.611 7.667 ( 0.025 -0.025 -0.000) 0.035 8.633 ( -0.256 0.256 0.000) 0.362 8.782 ( 3.499 -3.499 -0.000) 4.949 9.520 ( -5.919 5.919 0.000) 8.371 9.671 ( 0.307 -0.307 -0.000) 0.434 9.908 ( -2.312 2.312 0.000) 3.269 9.942 ( -1.318 1.318 0.000) 1.864 10.088 ( 0.090 -0.090 -0.000) 0.128 10.288 ( 0.629 -0.629 -0.000) 0.890 12.029 ( -0.014 0.014 0.000) 0.020 12.119 ( -0.365 0.365 0.000) 0.516 15.768 ( 1.366 -1.366 -0.000) 1.932 15.845 ( 2.485 -2.485 -0.000) 3.514 15.979 ( -0.866 0.866 0.000) 1.224 15.993 ( -0.904 0.904 0.000) 1.278 16.891 ( 1.644 -1.644 -0.000) 2.325 17.672 ( -5.266 5.266 0.000) 7.447 ======================= Grid point 95 (40/50) ======================= q-point: (-0.52 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -0.000 -11.959 -8.920) 14.919 1.346 ( -0.000 -14.641 -13.048) 19.612 1.578 ( 0.000 3.773 -1.621) 4.106 1.739 ( 0.000 1.527 -1.246) 1.971 1.865 ( -0.000 1.570 17.927) 17.995 1.998 ( -0.000 -4.585 19.011) 19.556 2.309 ( -0.000 1.498 12.287) 12.378 2.419 ( -0.000 -2.643 20.153) 20.326 2.571 ( -0.000 0.696 8.841) 8.869 2.742 ( -0.000 -4.406 6.859) 8.152 3.630 ( 0.000 3.193 -12.982) 13.369 3.639 ( 0.000 4.903 -9.999) 11.136 3.830 ( 0.000 -2.845 -3.783) 4.733 3.925 ( 0.000 7.100 -20.004) 21.227 4.044 ( 0.000 9.424 -12.331) 15.520 4.130 ( 0.000 3.160 -25.585) 25.779 4.409 ( -0.000 -0.613 1.905) 2.001 4.458 ( 0.000 -4.460 -7.690) 8.890 4.713 ( -0.000 -4.357 5.556) 7.061 4.844 ( -0.000 -6.518 -2.445) 6.962 6.189 ( -0.000 1.774 5.811) 6.076 6.198 ( -0.000 1.398 5.492) 5.667 6.428 ( -0.000 2.642 40.396) 40.482 6.799 ( 0.000 0.272 -5.316) 5.323 6.815 ( 0.000 -0.518 -6.331) 6.353 7.483 ( 0.000 -1.630 -18.015) 18.089 8.731 ( -0.000 -1.523 4.777) 5.014 8.735 ( -0.000 -1.469 5.325) 5.524 9.568 ( 0.000 1.193 -3.593) 3.786 9.827 ( 0.000 5.137 -8.020) 9.525 9.839 ( -0.000 1.312 10.764) 10.843 10.014 ( 0.000 2.384 -0.127) 2.388 10.045 ( 0.000 -0.654 -3.282) 3.346 10.239 ( 0.000 -0.093 -2.998) 3.000 12.040 ( -0.000 -0.079 0.839) 0.843 12.115 ( 0.000 0.639 -1.133) 1.301 15.766 ( -0.000 -2.908 0.894) 3.042 15.779 ( -0.000 -3.349 0.765) 3.435 15.993 ( 0.000 1.489 -0.283) 1.516 16.006 ( 0.000 0.860 -0.574) 1.034 16.935 ( -0.000 -3.339 6.864) 7.633 17.762 ( 0.000 10.460 -3.041) 10.893 ======================= Grid point 96 (41/50) ======================= q-point: (-0.52 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 6.458 -6.458 -12.556) 15.526 1.154 ( 15.713 -15.713 -12.152) 25.327 1.670 ( -3.064 3.064 -0.691) 4.388 1.730 ( 0.202 -0.202 -0.620) 0.682 1.859 ( 3.733 -3.733 0.677) 5.322 1.971 ( -2.903 2.903 37.132) 37.359 2.342 ( -0.160 0.160 17.105) 17.107 2.382 ( 1.384 -1.384 16.207) 16.325 2.604 ( 1.514 -1.514 0.558) 2.213 2.673 ( -0.823 0.823 11.204) 11.264 3.627 ( -3.894 3.894 -9.196) 10.719 3.748 ( -2.276 2.276 -7.313) 7.990 3.754 ( 2.254 -2.254 -14.133) 14.488 4.018 ( -1.163 1.163 -46.237) 46.267 4.127 ( -5.643 5.643 -2.291) 8.302 4.278 ( -3.435 3.435 -5.503) 7.340 4.320 ( 0.851 -0.851 -8.621) 8.704 4.410 ( 0.524 -0.524 1.083) 1.313 4.671 ( 3.668 -3.668 5.568) 7.610 4.763 ( 6.067 -6.067 -2.438) 8.920 6.176 ( -2.468 2.468 5.767) 6.741 6.243 ( 0.598 -0.598 4.295) 4.378 6.457 ( -1.405 1.405 41.309) 41.357 6.797 ( -0.493 0.493 -5.218) 5.265 6.814 ( 0.423 -0.423 -5.693) 5.724 7.465 ( 0.680 -0.680 -18.933) 18.957 8.704 ( 0.038 -0.038 5.556) 5.557 8.731 ( 1.381 -1.381 4.808) 5.190 9.576 ( -0.550 0.550 -4.120) 4.193 9.845 ( -1.834 1.834 8.740) 9.116 9.889 ( -2.571 2.571 -6.413) 7.372 10.035 ( 0.050 -0.050 -4.765) 4.765 10.042 ( -0.116 0.116 -1.433) 1.442 10.242 ( 0.088 -0.088 -1.157) 1.163 12.039 ( 0.008 -0.008 0.799) 0.800 12.122 ( -0.339 0.339 -1.188) 1.281 15.726 ( 1.169 -1.169 1.144) 2.010 15.749 ( 2.161 -2.161 0.794) 3.157 16.009 ( -0.637 0.637 -0.169) 0.916 16.014 ( -0.466 0.466 -0.404) 0.773 16.901 ( 1.369 -1.369 6.247) 6.541 17.879 ( -5.923 5.923 -1.864) 8.581 ======================= Grid point 102 (42/50) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 -0.000 -11.848) 11.848 0.445 ( 0.000 -0.000 -11.848) 11.848 1.718 ( -0.000 0.000 0.656) 0.656 1.718 ( -0.000 0.000 0.656) 0.656 1.781 ( 0.000 -0.000 -1.067) 1.067 2.376 ( 0.000 -0.000 -23.213) 23.213 2.700 ( -0.000 0.000 14.762) 14.762 2.700 ( -0.000 0.000 14.762) 14.762 2.931 ( 0.000 -0.000 -44.860) 44.860 2.947 ( -0.000 0.000 47.762) 47.762 3.022 ( -0.000 0.000 19.279) 19.279 3.383 ( 0.000 -0.000 -18.684) 18.684 3.383 ( 0.000 -0.000 -18.684) 18.684 3.563 ( 0.000 -0.000 -10.451) 10.451 4.177 ( 0.000 -0.000 -5.324) 5.324 4.177 ( 0.000 -0.000 -5.324) 5.324 4.449 ( 0.000 -0.000 -7.700) 7.700 4.496 ( -0.000 0.000 7.212) 7.212 4.496 ( -0.000 0.000 7.212) 7.212 4.710 ( -0.000 0.000 6.023) 6.023 6.249 ( 0.000 -0.000 -4.525) 4.525 6.249 ( 0.000 -0.000 -4.525) 4.525 6.744 ( -0.000 0.000 1.062) 1.062 6.744 ( -0.000 0.000 1.062) 1.062 6.916 ( 0.000 -0.000 -31.413) 31.413 7.289 ( -0.000 0.000 34.700) 34.700 8.829 ( -0.000 0.000 6.435) 6.435 8.829 ( -0.000 0.000 6.435) 6.435 9.479 ( 0.000 -0.000 -5.380) 5.380 9.800 ( 0.000 -0.000 -7.814) 7.814 9.904 ( 0.000 -0.000 -7.486) 7.486 9.904 ( 0.000 -0.000 -7.486) 7.486 10.093 ( -0.000 0.000 10.235) 10.235 10.224 ( 0.000 -0.000 -2.722) 2.722 12.058 ( -0.000 0.000 1.014) 1.014 12.097 ( 0.000 -0.000 -1.781) 1.781 15.731 ( -0.000 0.000 1.797) 1.797 15.731 ( -0.000 0.000 1.797) 1.797 16.017 ( 0.000 -0.000 -0.357) 0.357 16.017 ( 0.000 -0.000 -0.357) 0.357 17.020 ( -0.000 0.000 7.778) 7.778 18.012 ( -0.000 0.000 0.012) 0.012 ======================= Grid point 116 (43/50) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 0.000 5.713 -0.000) 5.713 1.318 ( 0.000 12.169 -0.000) 12.169 1.664 ( 0.000 6.353 -0.000) 6.353 1.705 ( -0.000 -9.873 0.000) 9.873 1.962 ( 0.000 5.346 -0.000) 5.346 2.119 ( -0.000 -22.148 0.000) 22.148 2.129 ( 0.000 2.598 -0.000) 2.598 2.135 ( -0.000 -10.312 0.000) 10.312 2.382 ( 0.000 6.599 -0.000) 6.599 2.791 ( -0.000 -5.730 0.000) 5.730 3.671 ( 0.000 5.102 -0.000) 5.102 3.677 ( 0.000 4.136 -0.000) 4.136 3.753 ( 0.000 5.300 -0.000) 5.300 3.793 ( 0.000 7.120 -0.000) 7.120 4.129 ( 0.000 2.141 -0.000) 2.141 4.409 ( 0.000 0.482 -0.000) 0.482 4.632 ( -0.000 -4.214 0.000) 4.214 4.685 ( 0.000 3.701 -0.000) 3.701 4.756 ( -0.000 -6.194 0.000) 6.194 4.976 ( -0.000 -2.459 0.000) 2.459 5.807 ( 0.000 0.659 -0.000) 0.659 6.064 ( 0.000 2.530 -0.000) 2.530 6.084 ( 0.000 2.292 -0.000) 2.292 6.858 ( 0.000 0.239 -0.000) 0.239 6.923 ( -0.000 -1.743 0.000) 1.743 7.673 ( -0.000 -0.296 0.000) 0.296 8.717 ( -0.000 -2.645 0.000) 2.645 8.720 ( -0.000 -2.484 0.000) 2.484 9.568 ( 0.000 5.260 -0.000) 5.260 9.677 ( -0.000 -0.661 0.000) 0.661 9.834 ( 0.000 6.852 -0.000) 6.852 9.879 ( 0.000 4.311 -0.000) 4.311 10.080 ( -0.000 -0.091 0.000) 0.091 10.298 ( -0.000 -0.957 0.000) 0.957 12.032 ( -0.000 -0.146 0.000) 0.146 12.113 ( 0.000 0.730 -0.000) 0.730 15.824 ( -0.000 -3.560 0.000) 3.560 15.847 ( -0.000 -3.827 0.000) 3.827 15.959 ( 0.000 2.310 -0.000) 2.310 15.998 ( 0.000 0.880 -0.000) 0.880 16.922 ( -0.000 -3.794 0.000) 3.794 17.596 ( 0.000 9.748 -0.000) 9.748 ======================= Grid point 117 (44/50) ======================= q-point: ( 0.29 0.71 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 5.918 -3.160 -0.000) 6.709 1.451 ( -6.309 -6.058 0.000) 8.747 1.520 ( -1.799 9.235 0.000) 9.409 1.727 ( -0.040 -0.167 0.000) 0.172 1.843 ( 14.788 -19.710 -0.000) 24.641 1.985 ( 3.988 -8.246 -0.000) 9.160 2.008 ( -4.602 5.108 0.000) 6.875 2.196 ( 2.063 0.334 -0.000) 2.090 2.504 ( 1.073 4.501 -0.000) 4.627 2.660 ( -2.720 -3.581 0.000) 4.497 3.660 ( -4.662 3.482 0.000) 5.819 3.664 ( -9.189 8.043 0.000) 12.212 3.932 ( 6.202 -1.182 -0.000) 6.313 4.034 ( 3.472 7.720 -0.000) 8.464 4.232 ( 2.943 6.756 -0.000) 7.369 4.325 ( -5.391 -1.464 0.000) 5.586 4.496 ( -3.856 -6.458 0.000) 7.522 4.684 ( 2.977 -3.627 -0.000) 4.692 4.776 ( 1.698 2.440 -0.000) 2.972 4.922 ( 3.122 -5.769 -0.000) 6.560 5.820 ( -0.012 0.490 0.000) 0.490 6.042 ( -4.099 3.120 0.000) 5.151 6.180 ( 2.317 0.753 -0.000) 2.436 6.854 ( -0.966 0.525 0.000) 1.100 6.896 ( 0.184 -0.895 -0.000) 0.913 7.667 ( -0.024 -0.156 -0.000) 0.158 8.646 ( -1.105 -0.712 0.000) 1.315 8.721 ( 2.666 -2.606 -0.000) 3.728 9.619 ( -3.771 4.629 0.000) 5.971 9.666 ( 0.201 -0.526 -0.000) 0.564 9.949 ( -1.629 3.673 0.000) 4.018 9.955 ( -0.136 3.916 0.000) 3.918 10.084 ( 0.291 0.083 -0.000) 0.302 10.278 ( 0.387 -1.220 -0.000) 1.280 12.030 ( -0.033 -0.022 0.000) 0.040 12.125 ( -0.209 0.600 0.000) 0.635 15.753 ( 0.170 -2.584 -0.000) 2.590 15.798 ( 2.057 -3.275 -0.000) 3.868 15.992 ( -0.427 1.291 0.000) 1.360 16.007 ( -0.547 0.730 0.000) 0.912 16.866 ( 0.810 -2.310 -0.000) 2.448 17.759 ( -3.216 8.285 0.000) 8.888 ======================= Grid point 125 (45/50) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.000 -9.199 -11.963) 15.091 0.953 ( -0.000 -20.100 -12.912) 23.890 1.686 ( 0.000 4.601 -0.429) 4.621 1.742 ( 0.000 -0.595 -1.091) 1.243 1.819 ( -0.000 -3.642 1.263) 3.855 2.005 ( -0.000 2.538 37.330) 37.417 2.338 ( -0.000 1.411 15.275) 15.340 2.374 ( -0.000 -1.805 17.538) 17.631 2.583 ( 0.000 -0.333 -0.951) 1.007 2.687 ( -0.000 -0.961 11.076) 11.118 3.681 ( 0.000 1.832 -11.432) 11.578 3.705 ( 0.000 0.791 -10.362) 10.393 3.784 ( 0.000 -0.159 -9.555) 9.556 4.025 ( 0.000 2.664 -47.283) 47.358 4.222 ( 0.000 7.189 -7.312) 10.254 4.228 ( 0.000 6.202 -4.261) 7.524 4.388 ( 0.000 -1.861 -6.700) 6.954 4.396 ( -0.000 -0.191 2.792) 2.798 4.625 ( -0.000 -4.318 6.187) 7.545 4.691 ( -0.000 -8.500 -2.321) 8.811 6.217 ( -0.000 1.041 4.917) 5.026 6.220 ( -0.000 0.773 4.816) 4.878 6.471 ( -0.000 1.605 41.832) 41.863 6.804 ( 0.000 0.202 -5.292) 5.296 6.808 ( 0.000 -0.230 -5.578) 5.582 7.459 ( 0.000 -0.801 -19.344) 19.361 8.709 ( -0.000 -0.677 5.122) 5.167 8.711 ( -0.000 -0.848 5.389) 5.455 9.581 ( 0.000 0.230 -4.356) 4.362 9.863 ( -0.000 0.947 10.496) 10.539 9.919 ( 0.000 3.944 -7.867) 8.801 10.036 ( 0.000 -0.248 -4.363) 4.370 10.039 ( 0.000 0.183 -3.424) 3.429 10.241 ( 0.000 0.206 -0.345) 0.401 12.039 ( -0.000 -0.011 0.778) 0.778 12.126 ( 0.000 0.396 -1.211) 1.274 15.719 ( -0.000 -1.727 1.031) 2.011 15.723 ( -0.000 -2.092 1.005) 2.321 16.015 ( 0.000 0.732 -0.213) 0.762 16.019 ( 0.000 0.397 -0.264) 0.477 16.888 ( -0.000 -1.486 6.049) 6.229 17.940 ( 0.000 6.814 -0.999) 6.886 ======================= Grid point 146 (46/50) ======================= q-point: ( 0.36 0.64 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( -0.000 -3.929 0.000) 3.929 1.530 ( 0.000 9.142 -0.000) 9.142 1.575 ( -0.000 -2.622 0.000) 2.622 1.628 ( -0.000 -26.285 0.000) 26.285 1.733 ( 0.000 1.211 -0.000) 1.211 1.945 ( -0.000 -8.448 0.000) 8.448 2.064 ( 0.000 4.749 -0.000) 4.749 2.165 ( 0.000 1.019 -0.000) 1.019 2.491 ( 0.000 4.283 -0.000) 4.283 2.689 ( -0.000 -4.438 0.000) 4.438 3.747 ( 0.000 2.827 -0.000) 2.827 3.782 ( 0.000 5.769 -0.000) 5.769 3.820 ( 0.000 1.059 -0.000) 1.059 3.972 ( 0.000 10.313 -0.000) 10.313 4.207 ( 0.000 5.816 -0.000) 5.816 4.393 ( -0.000 -1.939 0.000) 1.939 4.545 ( -0.000 -4.258 0.000) 4.258 4.644 ( -0.000 -5.004 0.000) 5.004 4.744 ( 0.000 1.902 -0.000) 1.902 4.894 ( -0.000 -5.381 0.000) 5.381 5.820 ( 0.000 0.663 -0.000) 0.663 6.114 ( 0.000 2.328 -0.000) 2.328 6.126 ( 0.000 1.848 -0.000) 1.848 6.864 ( 0.000 0.319 -0.000) 0.319 6.894 ( -0.000 -1.143 0.000) 1.143 7.668 ( -0.000 -0.208 0.000) 0.208 8.674 ( -0.000 -1.633 0.000) 1.633 8.678 ( -0.000 -1.718 0.000) 1.718 9.658 ( 0.000 3.791 -0.000) 3.791 9.664 ( -0.000 -0.610 0.000) 0.610 9.955 ( 0.000 5.201 -0.000) 5.201 9.966 ( 0.000 4.333 -0.000) 4.333 10.080 ( 0.000 0.069 -0.000) 0.069 10.274 ( -0.000 -1.507 0.000) 1.507 12.030 ( -0.000 -0.034 0.000) 0.034 12.127 ( 0.000 0.692 -0.000) 0.692 15.757 ( -0.000 -3.044 0.000) 3.044 15.771 ( -0.000 -3.574 0.000) 3.574 15.996 ( 0.000 1.479 -0.000) 1.479 16.013 ( 0.000 0.584 -0.000) 0.584 16.859 ( -0.000 -2.525 0.000) 2.525 17.792 ( 0.000 9.463 -0.000) 9.463 ======================= Grid point 148 (47/50) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 6.218 -6.218 -0.000) 8.794 1.289 ( 12.165 -12.165 -0.000) 17.203 1.592 ( 3.930 -3.930 -0.000) 5.558 1.655 ( -3.742 3.742 0.000) 5.292 1.717 ( -0.152 0.152 0.000) 0.215 1.857 ( 4.425 -4.425 -0.000) 6.258 2.097 ( -3.698 3.698 0.000) 5.229 2.190 ( 0.800 -0.800 -0.000) 1.131 2.553 ( -0.130 0.130 0.000) 0.184 2.618 ( 0.141 -0.141 -0.000) 0.199 3.727 ( -3.390 3.390 0.000) 4.794 3.814 ( -6.471 6.471 0.000) 9.151 3.880 ( 3.622 -3.622 -0.000) 5.122 4.167 ( -3.944 3.944 0.000) 5.578 4.303 ( -0.751 0.751 0.000) 1.063 4.341 ( -1.996 1.996 0.000) 2.823 4.420 ( -0.850 0.850 0.000) 1.202 4.610 ( 3.743 -3.743 -0.000) 5.294 4.789 ( 6.185 -6.185 -0.000) 8.747 4.816 ( -0.713 0.713 0.000) 1.009 5.828 ( -0.304 0.304 0.000) 0.430 6.103 ( -2.926 2.926 0.000) 4.139 6.181 ( 0.697 -0.697 -0.000) 0.985 6.864 ( -0.459 0.459 0.000) 0.649 6.883 ( 0.471 -0.471 -0.000) 0.667 7.665 ( 0.064 -0.064 -0.000) 0.090 8.641 ( -0.131 0.131 0.000) 0.185 8.678 ( 1.756 -1.756 -0.000) 2.484 9.657 ( 0.323 -0.323 -0.000) 0.457 9.691 ( -2.516 2.516 0.000) 3.558 10.014 ( -2.706 2.706 0.000) 3.826 10.015 ( -2.061 2.061 0.000) 2.915 10.085 ( 0.076 -0.076 -0.000) 0.108 10.253 ( 1.122 -1.122 -0.000) 1.587 12.030 ( -0.016 0.016 0.000) 0.022 12.135 ( -0.363 0.363 0.000) 0.514 15.715 ( 1.136 -1.136 -0.000) 1.606 15.741 ( 2.326 -2.326 -0.000) 3.290 16.011 ( -0.638 0.638 0.000) 0.903 16.018 ( -0.356 0.356 0.000) 0.503 16.833 ( 1.114 -1.114 -0.000) 1.576 17.896 ( -5.157 5.157 0.000) 7.293 ======================= Grid point 156 (48/50) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 0.000 -0.000 -13.429) 13.429 0.712 ( 0.000 -0.000 -13.429) 13.429 1.734 ( 0.000 -0.000 -0.747) 0.747 1.734 ( 0.000 -0.000 -0.747) 0.747 1.780 ( -0.000 0.000 0.849) 0.849 2.034 ( -0.000 0.000 38.681) 38.681 2.354 ( -0.000 0.000 15.987) 15.987 2.354 ( -0.000 0.000 15.987) 15.987 2.573 ( 0.000 -0.000 -4.141) 4.141 2.684 ( -0.000 0.000 12.688) 12.688 3.700 ( 0.000 -0.000 -10.464) 10.464 3.700 ( 0.000 -0.000 -10.464) 10.464 3.797 ( 0.000 -0.000 -11.252) 11.252 4.048 ( 0.000 -0.000 -55.134) 55.134 4.293 ( 0.000 -0.000 -4.262) 4.262 4.293 ( 0.000 -0.000 -4.262) 4.262 4.408 ( -0.000 0.000 0.298) 0.298 4.408 ( -0.000 0.000 0.298) 0.298 4.565 ( 0.000 -0.000 -3.743) 3.743 4.568 ( -0.000 0.000 7.373) 7.373 6.228 ( -0.000 0.000 4.578) 4.578 6.228 ( -0.000 0.000 4.578) 4.578 6.488 ( -0.000 0.000 42.404) 42.404 6.806 ( 0.000 -0.000 -5.288) 5.288 6.806 ( 0.000 -0.000 -5.288) 5.288 7.451 ( 0.000 -0.000 -19.799) 19.799 8.703 ( -0.000 0.000 5.287) 5.287 8.703 ( -0.000 0.000 5.287) 5.287 9.583 ( 0.000 -0.000 -4.548) 4.548 9.873 ( -0.000 0.000 10.291) 10.291 9.966 ( 0.000 -0.000 -7.689) 7.689 10.034 ( 0.000 -0.000 -4.715) 4.715 10.034 ( 0.000 -0.000 -4.715) 4.715 10.244 ( -0.000 0.000 0.784) 0.784 12.039 ( -0.000 0.000 0.759) 0.759 12.130 ( 0.000 -0.000 -1.238) 1.238 15.701 ( -0.000 0.000 1.058) 1.058 15.701 ( -0.000 0.000 1.058) 1.058 16.023 ( 0.000 -0.000 -0.169) 0.169 16.023 ( 0.000 -0.000 -0.169) 0.169 16.873 ( -0.000 0.000 5.836) 5.836 18.011 ( -0.000 0.000 0.038) 0.038 ======================= Grid point 179 (49/50) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -0.000 -6.585 0.000) 6.585 1.132 ( -0.000 -21.744 0.000) 21.744 1.571 ( 0.000 0.955 -0.000) 0.955 1.675 ( 0.000 5.194 -0.000) 5.194 1.735 ( -0.000 -0.532 0.000) 0.532 1.813 ( -0.000 -4.619 0.000) 4.619 2.142 ( 0.000 2.946 -0.000) 2.946 2.174 ( 0.000 0.037 -0.000) 0.037 2.546 ( 0.000 1.056 -0.000) 1.056 2.624 ( -0.000 -1.773 0.000) 1.773 3.788 ( 0.000 1.330 -0.000) 1.330 3.813 ( -0.000 -0.990 0.000) 0.990 3.888 ( 0.000 4.480 -0.000) 4.480 4.181 ( 0.000 10.153 -0.000) 10.153 4.338 ( 0.000 6.660 -0.000) 6.660 4.344 ( -0.000 -2.552 0.000) 2.552 4.474 ( -0.000 -2.676 0.000) 2.676 4.553 ( -0.000 -4.373 0.000) 4.373 4.705 ( -0.000 -6.522 0.000) 6.522 4.827 ( -0.000 -0.135 0.000) 0.135 5.831 ( 0.000 0.423 -0.000) 0.423 6.151 ( 0.000 1.367 -0.000) 1.367 6.155 ( 0.000 1.005 -0.000) 1.005 6.870 ( 0.000 0.212 -0.000) 0.212 6.877 ( -0.000 -0.562 0.000) 0.562 7.665 ( -0.000 -0.099 0.000) 0.099 8.651 ( -0.000 -0.769 0.000) 0.769 8.652 ( -0.000 -0.890 0.000) 0.890 9.654 ( -0.000 -0.365 0.000) 0.365 9.716 ( 0.000 1.979 -0.000) 1.979 10.036 ( 0.000 2.824 -0.000) 2.824 10.045 ( 0.000 3.343 -0.000) 3.343 10.082 ( 0.000 0.089 -0.000) 0.089 10.241 ( -0.000 -1.724 0.000) 1.724 12.030 ( 0.000 0.011 -0.000) 0.011 12.139 ( 0.000 0.426 -0.000) 0.426 15.708 ( -0.000 -1.764 0.000) 1.764 15.713 ( -0.000 -2.174 0.000) 2.174 16.018 ( 0.000 0.691 -0.000) 0.691 16.022 ( 0.000 0.278 -0.000) 0.278 16.822 ( -0.000 -1.204 0.000) 1.204 17.949 ( 0.000 5.923 -0.000) 5.923 ======================= Grid point 211 (50/50) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.09e-04 3.09e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -0.000 -0.000 0.000) 0.000 0.884 ( -0.000 0.000 0.000) 0.000 1.583 ( -0.000 -0.000 0.000) 0.000 1.728 ( -0.000 -0.000 0.000) 0.000 1.728 ( -0.000 -0.000 0.000) 0.000 1.767 ( -0.000 0.000 0.000) 0.000 2.173 ( 0.000 -0.000 0.000) 0.000 2.173 ( 0.000 -0.000 0.000) 0.000 2.548 ( -0.000 -0.000 0.000) 0.000 2.613 ( -0.000 0.000 0.000) 0.000 3.801 ( -0.000 -0.000 0.000) 0.000 3.801 ( -0.000 0.000 0.000) 0.000 3.937 ( -0.000 0.000 0.000) 0.000 4.313 ( -0.000 -0.000 0.000) 0.000 4.313 ( -0.000 0.000 0.000) 0.000 4.447 ( 0.000 -0.000 0.000) 0.000 4.447 ( 0.000 -0.000 0.000) 0.000 4.470 ( -0.000 -0.000 0.000) 0.000 4.603 ( -0.000 0.000 0.000) 0.000 4.832 ( -0.000 -0.000 0.000) 0.000 5.836 ( 0.000 -0.000 0.000) 0.000 6.165 ( -0.000 -0.000 0.000) 0.000 6.165 ( -0.000 -0.000 0.000) 0.000 6.872 ( 0.000 -0.000 0.000) 0.000 6.872 ( 0.000 -0.000 0.000) 0.000 7.664 ( -0.000 -0.000 0.000) 0.000 8.643 ( -0.000 -0.000 0.000) 0.000 8.643 ( -0.000 0.000 0.000) 0.000 9.650 ( 0.000 -0.000 0.000) 0.000 9.736 ( -0.000 0.000 0.000) 0.000 10.064 ( -0.000 -0.000 0.000) 0.000 10.083 ( -0.000 -0.000 0.000) 0.000 10.083 ( -0.000 0.000 0.000) 0.000 10.219 ( 0.000 0.000 0.000) 0.000 12.030 ( -0.000 0.000 0.000) 0.000 12.143 ( -0.000 0.000 0.000) 0.000 15.690 ( -0.000 -0.000 0.000) 0.000 15.690 ( -0.000 0.000 0.000) 0.000 16.024 ( -0.000 -0.000 0.000) 0.000 16.024 ( -0.000 0.000 0.000) 0.000 16.810 ( -0.000 -0.000 0.000) 0.000 18.010 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/16464 10.0 117.042 117.042 42.121 0.000 -0.000 0.000 3/16464 20.0 27.084 27.084 33.005 0.000 -0.000 0.000 3/16464 30.0 12.104 12.104 26.484 0.000 -0.000 0.000 3/16464 40.0 7.070 7.070 20.600 0.000 -0.000 0.000 3/16464 50.0 4.834 4.834 16.888 0.000 -0.000 0.000 3/16464 60.0 3.643 3.643 14.546 0.000 -0.000 0.000 3/16464 70.0 2.922 2.922 12.962 0.000 -0.000 0.000 3/16464 80.0 2.443 2.443 11.799 0.000 -0.000 0.000 3/16464 90.0 2.104 2.104 10.880 0.000 -0.000 0.000 3/16464 100.0 1.851 1.851 10.118 0.000 -0.000 0.000 3/16464 110.0 1.656 1.656 9.464 0.000 -0.000 0.000 3/16464 120.0 1.501 1.501 8.890 0.000 -0.000 0.000 3/16464 130.0 1.376 1.376 8.381 0.000 -0.000 0.000 3/16464 140.0 1.271 1.271 7.925 0.000 -0.000 0.000 3/16464 150.0 1.183 1.183 7.515 0.000 -0.000 0.000 3/16464 160.0 1.108 1.108 7.142 0.000 -0.000 0.000 3/16464 170.0 1.044 1.044 6.804 0.000 -0.000 0.000 3/16464 180.0 0.987 0.987 6.495 0.000 -0.000 0.000 3/16464 190.0 0.937 0.937 6.211 0.000 -0.000 0.000 3/16464 200.0 0.892 0.892 5.951 0.000 -0.000 0.000 3/16464 210.0 0.852 0.852 5.711 0.000 -0.000 0.000 3/16464 220.0 0.816 0.816 5.489 0.000 -0.000 0.000 3/16464 230.0 0.783 0.783 5.283 0.000 -0.000 0.000 3/16464 240.0 0.753 0.753 5.092 0.000 -0.000 0.000 3/16464 250.0 0.726 0.726 4.913 0.000 -0.000 0.000 3/16464 260.0 0.700 0.700 4.747 0.000 -0.000 0.000 3/16464 270.0 0.676 0.676 4.591 0.000 -0.000 0.000 3/16464 280.0 0.654 0.654 4.444 0.000 -0.000 0.000 3/16464 290.0 0.634 0.634 4.307 0.000 -0.000 0.000 3/16464 300.0 0.615 0.615 4.178 0.000 -0.000 0.000 3/16464 310.0 0.597 0.597 4.056 0.000 -0.000 0.000 3/16464 320.0 0.580 0.580 3.940 0.000 -0.000 0.000 3/16464 330.0 0.564 0.564 3.831 0.000 -0.000 0.000 3/16464 340.0 0.549 0.549 3.728 0.000 -0.000 0.000 3/16464 350.0 0.534 0.534 3.630 0.000 -0.000 0.000 3/16464 360.0 0.521 0.521 3.537 0.000 -0.000 0.000 3/16464 370.0 0.508 0.508 3.449 0.000 -0.000 0.000 3/16464 380.0 0.496 0.496 3.364 0.000 -0.000 0.000 3/16464 390.0 0.484 0.484 3.284 0.000 -0.000 0.000 3/16464 400.0 0.473 0.473 3.207 0.000 -0.000 0.000 3/16464 410.0 0.462 0.462 3.134 0.000 -0.000 0.000 3/16464 420.0 0.452 0.452 3.064 0.000 -0.000 0.000 3/16464 430.0 0.442 0.442 2.997 0.000 -0.000 0.000 3/16464 440.0 0.433 0.433 2.933 0.000 -0.000 0.000 3/16464 450.0 0.424 0.424 2.872 0.000 -0.000 0.000 3/16464 460.0 0.415 0.415 2.813 0.000 -0.000 0.000 3/16464 470.0 0.407 0.407 2.756 0.000 -0.000 0.000 3/16464 480.0 0.399 0.399 2.701 0.000 -0.000 0.000 3/16464 490.0 0.392 0.392 2.649 0.000 -0.000 0.000 3/16464 500.0 0.384 0.384 2.599 0.000 -0.000 0.000 3/16464 510.0 0.377 0.377 2.550 0.000 -0.000 0.000 3/16464 520.0 0.370 0.370 2.503 0.000 -0.000 0.000 3/16464 530.0 0.364 0.364 2.458 0.000 -0.000 0.000 3/16464 540.0 0.357 0.357 2.414 0.000 -0.000 0.000 3/16464 550.0 0.351 0.351 2.372 0.000 -0.000 0.000 3/16464 560.0 0.345 0.345 2.332 0.000 -0.000 0.000 3/16464 570.0 0.340 0.340 2.292 0.000 -0.000 0.000 3/16464 580.0 0.334 0.334 2.254 0.000 -0.000 0.000 3/16464 590.0 0.329 0.329 2.218 0.000 -0.000 0.000 3/16464 600.0 0.323 0.323 2.182 0.000 -0.000 0.000 3/16464 610.0 0.318 0.318 2.147 0.000 -0.000 0.000 3/16464 620.0 0.314 0.314 2.114 0.000 -0.000 0.000 3/16464 630.0 0.309 0.309 2.082 0.000 -0.000 0.000 3/16464 640.0 0.304 0.304 2.050 0.000 -0.000 0.000 3/16464 650.0 0.300 0.300 2.020 0.000 -0.000 0.000 3/16464 660.0 0.295 0.295 1.990 0.000 -0.000 0.000 3/16464 670.0 0.291 0.291 1.961 0.000 -0.000 0.000 3/16464 680.0 0.287 0.287 1.933 0.000 -0.000 0.000 3/16464 690.0 0.283 0.283 1.906 0.000 -0.000 0.000 3/16464 700.0 0.279 0.279 1.879 0.000 -0.000 0.000 3/16464 710.0 0.275 0.275 1.854 0.000 -0.000 0.000 3/16464 720.0 0.272 0.272 1.829 0.000 -0.000 0.000 3/16464 730.0 0.268 0.268 1.804 0.000 -0.000 0.000 3/16464 740.0 0.265 0.265 1.781 0.000 -0.000 0.000 3/16464 750.0 0.261 0.261 1.757 0.000 -0.000 0.000 3/16464 760.0 0.258 0.258 1.735 0.000 -0.000 0.000 3/16464 770.0 0.255 0.255 1.713 0.000 -0.000 0.000 3/16464 780.0 0.252 0.252 1.691 0.000 -0.000 0.000 3/16464 790.0 0.248 0.248 1.670 0.000 -0.000 0.000 3/16464 800.0 0.245 0.245 1.650 0.000 -0.000 0.000 3/16464 810.0 0.243 0.243 1.630 0.000 -0.000 0.000 3/16464 820.0 0.240 0.240 1.611 0.000 -0.000 0.000 3/16464 830.0 0.237 0.237 1.592 0.000 -0.000 0.000 3/16464 840.0 0.234 0.234 1.573 0.000 -0.000 0.000 3/16464 850.0 0.231 0.231 1.555 0.000 -0.000 0.000 3/16464 860.0 0.229 0.229 1.537 0.000 -0.000 0.000 3/16464 870.0 0.226 0.226 1.520 0.000 -0.000 0.000 3/16464 880.0 0.224 0.224 1.503 0.000 -0.000 0.000 3/16464 890.0 0.221 0.221 1.487 0.000 -0.000 0.000 3/16464 900.0 0.219 0.219 1.470 0.000 -0.000 0.000 3/16464 910.0 0.217 0.217 1.454 0.000 -0.000 0.000 3/16464 920.0 0.214 0.214 1.439 0.000 -0.000 0.000 3/16464 930.0 0.212 0.212 1.424 0.000 -0.000 0.000 3/16464 940.0 0.210 0.210 1.409 0.000 -0.000 0.000 3/16464 950.0 0.208 0.208 1.394 0.000 -0.000 0.000 3/16464 960.0 0.206 0.206 1.380 0.000 -0.000 0.000 3/16464 970.0 0.204 0.204 1.366 0.000 -0.000 0.000 3/16464 980.0 0.202 0.202 1.352 0.000 -0.000 0.000 3/16464 990.0 0.200 0.200 1.339 0.000 -0.000 0.000 3/16464 1000.0 0.198 0.198 1.326 0.000 -0.000 0.000 3/16464 Thermal conductivity related properties were written into "kappa-m1756.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 15:02:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|