----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:07:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.094465220000000 5.671417370000000 3.004642880000000 b 3.094465220000000 -5.671417370000000 3.004642880000000 c 3.094465220000000 5.671417370000000 -3.004642880000000 Atomic positions (fractional): *1 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 2 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 *3 I 0.38263901399473 0.78450327930854 0.16714229330328 126.904 4 I 0.88263901399473 0.71549672069146 0.59813573468619 126.904 5 I 0.11736098600527 0.28450327930854 0.40186426531381 126.904 6 I 0.61736098600527 0.21549672069146 0.83285770669672 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.188930440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.342834740000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.009285759999999 Atomic positions (fractional): *1 Be 0.50000000000000 0.00000000000000 0.75000000000000 9.012 > 1 2 Be 0.50000000000000 0.00000000000000 0.25000000000000 9.012 > 2 3 Be 0.00000000000000 0.50000000000000 0.25000000000000 9.012 > 1 4 Be 0.00000000000000 0.50000000000000 0.75000000000000 9.012 > 2 *5 I 0.78450327930854 0.38263901399473 0.00000000000000 126.904 > 3 6 I 0.21549672069146 0.38263901399473 0.50000000000000 126.904 > 4 7 I 0.28450327930854 0.11736098600527 0.00000000000000 126.904 > 5 8 I 0.71549672069146 0.11736098600527 0.50000000000000 126.904 > 6 9 I 0.28450327930854 0.88263901399473 0.50000000000000 126.904 > 3 10 I 0.71549672069146 0.88263901399473 0.00000000000000 126.904 > 4 11 I 0.78450327930854 0.61736098600527 0.50000000000000 126.904 > 5 12 I 0.21549672069146 0.61736098600527 0.00000000000000 126.904 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.377860880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 22.685669480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.027857279999999 Atomic positions (fractional): *1 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 1 2 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 1 3 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 1 4 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 1 5 Be 0.25000000000000 0.00000000000000 0.58333333333333 9.012 > 1 6 Be 0.75000000000000 0.00000000000000 0.58333333333333 9.012 > 1 7 Be 0.25000000000000 0.50000000000000 0.58333333333333 9.012 > 1 8 Be 0.75000000000000 0.50000000000000 0.58333333333333 9.012 > 1 9 Be 0.25000000000000 0.00000000000000 0.91666666666667 9.012 > 1 10 Be 0.75000000000000 0.00000000000000 0.91666666666667 9.012 > 1 11 Be 0.25000000000000 0.50000000000000 0.91666666666667 9.012 > 1 12 Be 0.75000000000000 0.50000000000000 0.91666666666667 9.012 > 1 13 Be 0.25000000000000 0.00000000000000 0.08333333333333 9.012 > 2 14 Be 0.75000000000000 0.00000000000000 0.08333333333333 9.012 > 2 15 Be 0.25000000000000 0.50000000000000 0.08333333333333 9.012 > 2 16 Be 0.75000000000000 0.50000000000000 0.08333333333333 9.012 > 2 17 Be 0.25000000000000 0.00000000000000 0.41666666666667 9.012 > 2 18 Be 0.75000000000000 0.00000000000000 0.41666666666667 9.012 > 2 19 Be 0.25000000000000 0.50000000000000 0.41666666666667 9.012 > 2 20 Be 0.75000000000000 0.50000000000000 0.41666666666667 9.012 > 2 21 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 2 22 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 2 23 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 2 24 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 2 25 Be 0.00000000000000 0.25000000000000 0.08333333333333 9.012 > 1 26 Be 0.50000000000000 0.25000000000000 0.08333333333333 9.012 > 1 27 Be 0.00000000000000 0.75000000000000 0.08333333333333 9.012 > 1 28 Be 0.50000000000000 0.75000000000000 0.08333333333333 9.012 > 1 29 Be 0.00000000000000 0.25000000000000 0.41666666666667 9.012 > 1 30 Be 0.50000000000000 0.25000000000000 0.41666666666667 9.012 > 1 31 Be 0.00000000000000 0.75000000000000 0.41666666666667 9.012 > 1 32 Be 0.50000000000000 0.75000000000000 0.41666666666667 9.012 > 1 33 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 1 34 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 1 35 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 1 36 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 1 37 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 2 38 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 2 39 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 2 40 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 2 41 Be 0.00000000000000 0.25000000000000 0.58333333333333 9.012 > 2 42 Be 0.50000000000000 0.25000000000000 0.58333333333333 9.012 > 2 43 Be 0.00000000000000 0.75000000000000 0.58333333333333 9.012 > 2 44 Be 0.50000000000000 0.75000000000000 0.58333333333333 9.012 > 2 45 Be 0.00000000000000 0.25000000000000 0.91666666666667 9.012 > 2 46 Be 0.50000000000000 0.25000000000000 0.91666666666667 9.012 > 2 47 Be 0.00000000000000 0.75000000000000 0.91666666666667 9.012 > 2 48 Be 0.50000000000000 0.75000000000000 0.91666666666667 9.012 > 2 *49 I 0.39225163965427 0.19131950699737 0.00000000000000 126.904 > 3 50 I 0.89225163965427 0.19131950699737 0.00000000000000 126.904 > 3 51 I 0.39225163965427 0.69131950699737 0.00000000000000 126.904 > 3 52 I 0.89225163965427 0.69131950699737 0.00000000000000 126.904 > 3 53 I 0.39225163965427 0.19131950699737 0.33333333333333 126.904 > 3 54 I 0.89225163965427 0.19131950699737 0.33333333333333 126.904 > 3 55 I 0.39225163965427 0.69131950699737 0.33333333333333 126.904 > 3 56 I 0.89225163965427 0.69131950699737 0.33333333333333 126.904 > 3 57 I 0.39225163965427 0.19131950699737 0.66666666666667 126.904 > 3 58 I 0.89225163965427 0.19131950699737 0.66666666666667 126.904 > 3 59 I 0.39225163965427 0.69131950699737 0.66666666666667 126.904 > 3 60 I 0.89225163965427 0.69131950699737 0.66666666666667 126.904 > 3 61 I 0.10774836034573 0.19131950699737 0.16666666666667 126.904 > 4 62 I 0.60774836034573 0.19131950699737 0.16666666666667 126.904 > 4 63 I 0.10774836034573 0.69131950699737 0.16666666666667 126.904 > 4 64 I 0.60774836034573 0.69131950699737 0.16666666666667 126.904 > 4 65 I 0.10774836034573 0.19131950699737 0.50000000000000 126.904 > 4 66 I 0.60774836034573 0.19131950699737 0.50000000000000 126.904 > 4 67 I 0.10774836034573 0.69131950699737 0.50000000000000 126.904 > 4 68 I 0.60774836034573 0.69131950699737 0.50000000000000 126.904 > 4 69 I 0.10774836034573 0.19131950699737 0.83333333333333 126.904 > 4 70 I 0.60774836034573 0.19131950699737 0.83333333333333 126.904 > 4 71 I 0.10774836034573 0.69131950699737 0.83333333333333 126.904 > 4 72 I 0.60774836034573 0.69131950699737 0.83333333333333 126.904 > 4 73 I 0.14225163965427 0.05868049300263 0.00000000000000 126.904 > 5 74 I 0.64225163965427 0.05868049300263 0.00000000000000 126.904 > 5 75 I 0.14225163965427 0.55868049300263 0.00000000000000 126.904 > 5 76 I 0.64225163965427 0.55868049300263 0.00000000000000 126.904 > 5 77 I 0.14225163965427 0.05868049300263 0.33333333333333 126.904 > 5 78 I 0.64225163965427 0.05868049300263 0.33333333333333 126.904 > 5 79 I 0.14225163965427 0.55868049300263 0.33333333333333 126.904 > 5 80 I 0.64225163965427 0.55868049300263 0.33333333333333 126.904 > 5 81 I 0.14225163965427 0.05868049300263 0.66666666666667 126.904 > 5 82 I 0.64225163965427 0.05868049300263 0.66666666666667 126.904 > 5 83 I 0.14225163965427 0.55868049300263 0.66666666666667 126.904 > 5 84 I 0.64225163965427 0.55868049300263 0.66666666666667 126.904 > 5 85 I 0.35774836034573 0.05868049300263 0.16666666666667 126.904 > 6 86 I 0.85774836034573 0.05868049300263 0.16666666666667 126.904 > 6 87 I 0.35774836034573 0.55868049300263 0.16666666666667 126.904 > 6 88 I 0.85774836034573 0.55868049300263 0.16666666666667 126.904 > 6 89 I 0.35774836034573 0.05868049300263 0.50000000000000 126.904 > 6 90 I 0.85774836034573 0.05868049300263 0.50000000000000 126.904 > 6 91 I 0.35774836034573 0.55868049300263 0.50000000000000 126.904 > 6 92 I 0.85774836034573 0.55868049300263 0.50000000000000 126.904 > 6 93 I 0.35774836034573 0.05868049300263 0.83333333333333 126.904 > 6 94 I 0.85774836034573 0.05868049300263 0.83333333333333 126.904 > 6 95 I 0.35774836034573 0.55868049300263 0.83333333333333 126.904 > 6 96 I 0.85774836034573 0.55868049300263 0.83333333333333 126.904 > 6 97 I 0.14225163965427 0.44131950699737 0.16666666666667 126.904 > 3 98 I 0.64225163965427 0.44131950699737 0.16666666666667 126.904 > 3 99 I 0.14225163965427 0.94131950699737 0.16666666666667 126.904 > 3 100 I 0.64225163965427 0.94131950699737 0.16666666666667 126.904 > 3 101 I 0.14225163965427 0.44131950699737 0.50000000000000 126.904 > 3 102 I 0.64225163965427 0.44131950699737 0.50000000000000 126.904 > 3 103 I 0.14225163965427 0.94131950699737 0.50000000000000 126.904 > 3 104 I 0.64225163965427 0.94131950699737 0.50000000000000 126.904 > 3 105 I 0.14225163965427 0.44131950699737 0.83333333333333 126.904 > 3 106 I 0.64225163965427 0.44131950699737 0.83333333333333 126.904 > 3 107 I 0.14225163965427 0.94131950699737 0.83333333333333 126.904 > 3 108 I 0.64225163965427 0.94131950699737 0.83333333333333 126.904 > 3 109 I 0.35774836034573 0.44131950699737 0.00000000000000 126.904 > 4 110 I 0.85774836034573 0.44131950699737 0.00000000000000 126.904 > 4 111 I 0.35774836034573 0.94131950699737 0.00000000000000 126.904 > 4 112 I 0.85774836034573 0.94131950699737 0.00000000000000 126.904 > 4 113 I 0.35774836034573 0.44131950699737 0.33333333333333 126.904 > 4 114 I 0.85774836034573 0.44131950699737 0.33333333333333 126.904 > 4 115 I 0.35774836034573 0.94131950699737 0.33333333333333 126.904 > 4 116 I 0.85774836034573 0.94131950699737 0.33333333333333 126.904 > 4 117 I 0.35774836034573 0.44131950699737 0.66666666666667 126.904 > 4 118 I 0.85774836034573 0.44131950699737 0.66666666666667 126.904 > 4 119 I 0.35774836034573 0.94131950699737 0.66666666666667 126.904 > 4 120 I 0.85774836034573 0.94131950699737 0.66666666666667 126.904 > 4 121 I 0.39225163965427 0.30868049300263 0.16666666666667 126.904 > 5 122 I 0.89225163965427 0.30868049300263 0.16666666666667 126.904 > 5 123 I 0.39225163965427 0.80868049300263 0.16666666666667 126.904 > 5 124 I 0.89225163965427 0.80868049300263 0.16666666666667 126.904 > 5 125 I 0.39225163965427 0.30868049300263 0.50000000000000 126.904 > 5 126 I 0.89225163965427 0.30868049300263 0.50000000000000 126.904 > 5 127 I 0.39225163965427 0.80868049300263 0.50000000000000 126.904 > 5 128 I 0.89225163965427 0.80868049300263 0.50000000000000 126.904 > 5 129 I 0.39225163965427 0.30868049300263 0.83333333333333 126.904 > 5 130 I 0.89225163965427 0.30868049300263 0.83333333333333 126.904 > 5 131 I 0.39225163965427 0.80868049300263 0.83333333333333 126.904 > 5 132 I 0.89225163965427 0.80868049300263 0.83333333333333 126.904 > 5 133 I 0.10774836034573 0.30868049300263 0.00000000000000 126.904 > 6 134 I 0.60774836034573 0.30868049300263 0.00000000000000 126.904 > 6 135 I 0.10774836034573 0.80868049300263 0.00000000000000 126.904 > 6 136 I 0.60774836034573 0.80868049300263 0.00000000000000 126.904 > 6 137 I 0.10774836034573 0.30868049300263 0.33333333333333 126.904 > 6 138 I 0.60774836034573 0.30868049300263 0.33333333333333 126.904 > 6 139 I 0.10774836034573 0.80868049300263 0.33333333333333 126.904 > 6 140 I 0.60774836034573 0.80868049300263 0.33333333333333 126.904 > 6 141 I 0.10774836034573 0.30868049300263 0.66666666666667 126.904 > 6 142 I 0.60774836034573 0.30868049300263 0.66666666666667 126.904 > 6 143 I 0.10774836034573 0.80868049300263 0.66666666666667 126.904 > 6 144 I 0.60774836034573 0.80868049300263 0.66666666666667 126.904 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4783645 0.0000000 0.0000000 0.0000000 3.5923257 0.0000000 0.0000000 0.0000000 4.0987794 -------------------------- Born effective charges -------------------------- 1 Be 1.1675405 0.0000000 0.0000000 0.0000000 1.2037767 0.0000000 0.0000000 0.0000000 2.2779491 2 Be 1.1675405 0.0000000 0.0000000 0.0000000 1.2037767 0.0000000 0.0000000 0.0000000 2.2779491 3 I -0.5837702 -0.3896189 0.0000000 -0.4309246 -0.6018883 0.0000000 0.0000000 0.0000000 -1.1389745 4 I -0.5837702 0.3896189 0.0000000 0.4309246 -0.6018883 0.0000000 0.0000000 0.0000000 -1.1389745 5 I -0.5837702 0.3896189 0.0000000 0.4309246 -0.6018883 0.0000000 0.0000000 0.0000000 -1.1389745 6 I -0.5837702 -0.3896189 0.0000000 -0.4309246 -0.6018883 0.0000000 0.0000000 0.0000000 -1.1389745 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 5256/5256 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 589 Number of blocks in projector: 589 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 97 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 97 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 97 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 86 Use standard eigh solver. Tree of FC basis block matrices: - (589, 581), data: False |-- (86, 86), data: True |-- (86, 86), data: True |-- (97, 95), data: True |-- (97, 95), data: True |-- (97, 95), data: True |-- (126, 124), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.636 Solver_block: 160 / 160 - Time: 0.430 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.084 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 5256/5256 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 589 Number of blocks in projector: 589 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 97 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 97 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 97 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 86 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 86 Use standard eigh solver. Tree of FC basis block matrices: - (589, 581), data: False |-- (86, 86), data: True |-- (86, 86), data: True |-- (97, 95), data: True |-- (97, 95), data: True |-- (97, 95), data: True |-- (126, 124), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:07:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:07:14]------------------------- 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 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.094465220000000 5.671417370000000 3.004642880000000 b 3.094465220000000 -5.671417370000000 3.004642880000000 c 3.094465220000000 5.671417370000000 -3.004642880000000 Atomic positions (fractional): 1 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 2 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 3 I 0.38263901399473 0.78450327930854 0.16714229330328 126.904 4 I 0.88263901399473 0.71549672069146 0.59813573468619 126.904 5 I 0.11736098600527 0.28450327930854 0.40186426531381 126.904 6 I 0.61736098600527 0.21549672069146 0.83285770669672 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.377860880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 22.685669480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.027857279999999 Atomic positions (fractional): 1 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 1 2 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 1 3 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 1 4 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 1 5 Be 0.25000000000000 0.00000000000000 0.58333333333333 9.012 > 1 6 Be 0.75000000000000 0.00000000000000 0.58333333333333 9.012 > 1 7 Be 0.25000000000000 0.50000000000000 0.58333333333333 9.012 > 1 8 Be 0.75000000000000 0.50000000000000 0.58333333333333 9.012 > 1 9 Be 0.25000000000000 0.00000000000000 0.91666666666667 9.012 > 1 10 Be 0.75000000000000 0.00000000000000 0.91666666666667 9.012 > 1 11 Be 0.25000000000000 0.50000000000000 0.91666666666667 9.012 > 1 12 Be 0.75000000000000 0.50000000000000 0.91666666666667 9.012 > 1 13 Be 0.25000000000000 0.00000000000000 0.08333333333333 9.012 > 13 14 Be 0.75000000000000 0.00000000000000 0.08333333333333 9.012 > 13 15 Be 0.25000000000000 0.50000000000000 0.08333333333333 9.012 > 13 16 Be 0.75000000000000 0.50000000000000 0.08333333333333 9.012 > 13 17 Be 0.25000000000000 0.00000000000000 0.41666666666667 9.012 > 13 18 Be 0.75000000000000 0.00000000000000 0.41666666666667 9.012 > 13 19 Be 0.25000000000000 0.50000000000000 0.41666666666667 9.012 > 13 20 Be 0.75000000000000 0.50000000000000 0.41666666666667 9.012 > 13 21 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 13 22 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 13 23 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 13 24 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 13 25 Be 0.00000000000000 0.25000000000000 0.08333333333333 9.012 > 1 26 Be 0.50000000000000 0.25000000000000 0.08333333333333 9.012 > 1 27 Be 0.00000000000000 0.75000000000000 0.08333333333333 9.012 > 1 28 Be 0.50000000000000 0.75000000000000 0.08333333333333 9.012 > 1 29 Be 0.00000000000000 0.25000000000000 0.41666666666667 9.012 > 1 30 Be 0.50000000000000 0.25000000000000 0.41666666666667 9.012 > 1 31 Be 0.00000000000000 0.75000000000000 0.41666666666667 9.012 > 1 32 Be 0.50000000000000 0.75000000000000 0.41666666666667 9.012 > 1 33 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 1 34 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 1 35 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 1 36 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 1 37 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 13 38 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 13 39 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 13 40 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 13 41 Be 0.00000000000000 0.25000000000000 0.58333333333333 9.012 > 13 42 Be 0.50000000000000 0.25000000000000 0.58333333333333 9.012 > 13 43 Be 0.00000000000000 0.75000000000000 0.58333333333333 9.012 > 13 44 Be 0.50000000000000 0.75000000000000 0.58333333333333 9.012 > 13 45 Be 0.00000000000000 0.25000000000000 0.91666666666667 9.012 > 13 46 Be 0.50000000000000 0.25000000000000 0.91666666666667 9.012 > 13 47 Be 0.00000000000000 0.75000000000000 0.91666666666667 9.012 > 13 48 Be 0.50000000000000 0.75000000000000 0.91666666666667 9.012 > 13 49 I 0.39225163965427 0.19131950699737 0.00000000000000 126.904 > 49 50 I 0.89225163965427 0.19131950699737 0.00000000000000 126.904 > 49 51 I 0.39225163965427 0.69131950699737 0.00000000000000 126.904 > 49 52 I 0.89225163965427 0.69131950699737 0.00000000000000 126.904 > 49 53 I 0.39225163965427 0.19131950699737 0.33333333333333 126.904 > 49 54 I 0.89225163965427 0.19131950699737 0.33333333333333 126.904 > 49 55 I 0.39225163965427 0.69131950699737 0.33333333333333 126.904 > 49 56 I 0.89225163965427 0.69131950699737 0.33333333333333 126.904 > 49 57 I 0.39225163965427 0.19131950699737 0.66666666666667 126.904 > 49 58 I 0.89225163965427 0.19131950699737 0.66666666666667 126.904 > 49 59 I 0.39225163965427 0.69131950699737 0.66666666666667 126.904 > 49 60 I 0.89225163965427 0.69131950699737 0.66666666666667 126.904 > 49 61 I 0.10774836034573 0.19131950699737 0.16666666666667 126.904 > 61 62 I 0.60774836034573 0.19131950699737 0.16666666666667 126.904 > 61 63 I 0.10774836034573 0.69131950699737 0.16666666666667 126.904 > 61 64 I 0.60774836034573 0.69131950699737 0.16666666666667 126.904 > 61 65 I 0.10774836034573 0.19131950699737 0.50000000000000 126.904 > 61 66 I 0.60774836034573 0.19131950699737 0.50000000000000 126.904 > 61 67 I 0.10774836034573 0.69131950699737 0.50000000000000 126.904 > 61 68 I 0.60774836034573 0.69131950699737 0.50000000000000 126.904 > 61 69 I 0.10774836034573 0.19131950699737 0.83333333333333 126.904 > 61 70 I 0.60774836034573 0.19131950699737 0.83333333333333 126.904 > 61 71 I 0.10774836034573 0.69131950699737 0.83333333333333 126.904 > 61 72 I 0.60774836034573 0.69131950699737 0.83333333333333 126.904 > 61 73 I 0.14225163965427 0.05868049300263 0.00000000000000 126.904 > 73 74 I 0.64225163965427 0.05868049300263 0.00000000000000 126.904 > 73 75 I 0.14225163965427 0.55868049300263 0.00000000000000 126.904 > 73 76 I 0.64225163965427 0.55868049300263 0.00000000000000 126.904 > 73 77 I 0.14225163965427 0.05868049300263 0.33333333333333 126.904 > 73 78 I 0.64225163965427 0.05868049300263 0.33333333333333 126.904 > 73 79 I 0.14225163965427 0.55868049300263 0.33333333333333 126.904 > 73 80 I 0.64225163965427 0.55868049300263 0.33333333333333 126.904 > 73 81 I 0.14225163965427 0.05868049300263 0.66666666666667 126.904 > 73 82 I 0.64225163965427 0.05868049300263 0.66666666666667 126.904 > 73 83 I 0.14225163965427 0.55868049300263 0.66666666666667 126.904 > 73 84 I 0.64225163965427 0.55868049300263 0.66666666666667 126.904 > 73 85 I 0.35774836034573 0.05868049300263 0.16666666666667 126.904 > 85 86 I 0.85774836034573 0.05868049300263 0.16666666666667 126.904 > 85 87 I 0.35774836034573 0.55868049300263 0.16666666666667 126.904 > 85 88 I 0.85774836034573 0.55868049300263 0.16666666666667 126.904 > 85 89 I 0.35774836034573 0.05868049300263 0.50000000000000 126.904 > 85 90 I 0.85774836034573 0.05868049300263 0.50000000000000 126.904 > 85 91 I 0.35774836034573 0.55868049300263 0.50000000000000 126.904 > 85 92 I 0.85774836034573 0.55868049300263 0.50000000000000 126.904 > 85 93 I 0.35774836034573 0.05868049300263 0.83333333333333 126.904 > 85 94 I 0.85774836034573 0.05868049300263 0.83333333333333 126.904 > 85 95 I 0.35774836034573 0.55868049300263 0.83333333333333 126.904 > 85 96 I 0.85774836034573 0.55868049300263 0.83333333333333 126.904 > 85 97 I 0.14225163965427 0.44131950699737 0.16666666666667 126.904 > 49 98 I 0.64225163965427 0.44131950699737 0.16666666666667 126.904 > 49 99 I 0.14225163965427 0.94131950699737 0.16666666666667 126.904 > 49 100 I 0.64225163965427 0.94131950699737 0.16666666666667 126.904 > 49 101 I 0.14225163965427 0.44131950699737 0.50000000000000 126.904 > 49 102 I 0.64225163965427 0.44131950699737 0.50000000000000 126.904 > 49 103 I 0.14225163965427 0.94131950699737 0.50000000000000 126.904 > 49 104 I 0.64225163965427 0.94131950699737 0.50000000000000 126.904 > 49 105 I 0.14225163965427 0.44131950699737 0.83333333333333 126.904 > 49 106 I 0.64225163965427 0.44131950699737 0.83333333333333 126.904 > 49 107 I 0.14225163965427 0.94131950699737 0.83333333333333 126.904 > 49 108 I 0.64225163965427 0.94131950699737 0.83333333333333 126.904 > 49 109 I 0.35774836034573 0.44131950699737 0.00000000000000 126.904 > 61 110 I 0.85774836034573 0.44131950699737 0.00000000000000 126.904 > 61 111 I 0.35774836034573 0.94131950699737 0.00000000000000 126.904 > 61 112 I 0.85774836034573 0.94131950699737 0.00000000000000 126.904 > 61 113 I 0.35774836034573 0.44131950699737 0.33333333333333 126.904 > 61 114 I 0.85774836034573 0.44131950699737 0.33333333333333 126.904 > 61 115 I 0.35774836034573 0.94131950699737 0.33333333333333 126.904 > 61 116 I 0.85774836034573 0.94131950699737 0.33333333333333 126.904 > 61 117 I 0.35774836034573 0.44131950699737 0.66666666666667 126.904 > 61 118 I 0.85774836034573 0.44131950699737 0.66666666666667 126.904 > 61 119 I 0.35774836034573 0.94131950699737 0.66666666666667 126.904 > 61 120 I 0.85774836034573 0.94131950699737 0.66666666666667 126.904 > 61 121 I 0.39225163965427 0.30868049300263 0.16666666666667 126.904 > 73 122 I 0.89225163965427 0.30868049300263 0.16666666666667 126.904 > 73 123 I 0.39225163965427 0.80868049300263 0.16666666666667 126.904 > 73 124 I 0.89225163965427 0.80868049300263 0.16666666666667 126.904 > 73 125 I 0.39225163965427 0.30868049300263 0.50000000000000 126.904 > 73 126 I 0.89225163965427 0.30868049300263 0.50000000000000 126.904 > 73 127 I 0.39225163965427 0.80868049300263 0.50000000000000 126.904 > 73 128 I 0.89225163965427 0.80868049300263 0.50000000000000 126.904 > 73 129 I 0.39225163965427 0.30868049300263 0.83333333333333 126.904 > 73 130 I 0.89225163965427 0.30868049300263 0.83333333333333 126.904 > 73 131 I 0.39225163965427 0.80868049300263 0.83333333333333 126.904 > 73 132 I 0.89225163965427 0.80868049300263 0.83333333333333 126.904 > 73 133 I 0.10774836034573 0.30868049300263 0.00000000000000 126.904 > 85 134 I 0.60774836034573 0.30868049300263 0.00000000000000 126.904 > 85 135 I 0.10774836034573 0.80868049300263 0.00000000000000 126.904 > 85 136 I 0.60774836034573 0.80868049300263 0.00000000000000 126.904 > 85 137 I 0.10774836034573 0.30868049300263 0.33333333333333 126.904 > 85 138 I 0.60774836034573 0.30868049300263 0.33333333333333 126.904 > 85 139 I 0.10774836034573 0.80868049300263 0.33333333333333 126.904 > 85 140 I 0.60774836034573 0.80868049300263 0.33333333333333 126.904 > 85 141 I 0.10774836034573 0.30868049300263 0.66666666666667 126.904 > 85 142 I 0.60774836034573 0.30868049300263 0.66666666666667 126.904 > 85 143 I 0.10774836034573 0.80868049300263 0.66666666666667 126.904 > 85 144 I 0.60774836034573 0.80868049300263 0.66666666666667 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4783645 0.0000000 0.0000000 0.0000000 3.5923257 0.0000000 0.0000000 0.0000000 4.0987794 -------------------------- Born effective charges -------------------------- 1 Be 1.1675405 0.0000000 0.0000000 0.0000000 1.2037767 0.0000000 0.0000000 0.0000000 2.2779491 2 Be 1.1675405 0.0000000 0.0000000 0.0000000 1.2037767 0.0000000 0.0000000 0.0000000 2.2779491 3 I -0.5837702 -0.3896189 0.0000000 -0.4309246 -0.6018883 0.0000000 0.0000000 0.0000000 -1.1389745 4 I -0.5837702 0.3896189 0.0000000 0.4309246 -0.6018883 0.0000000 0.0000000 0.0000000 -1.1389745 5 I -0.5837702 0.3896189 0.0000000 0.4309246 -0.6018883 0.0000000 0.0000000 0.0000000 -1.1389745 6 I -0.5837702 -0.3896189 0.0000000 -0.4309246 -0.6018883 0.0000000 0.0000000 0.0000000 -1.1389745 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:07:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:07:23]------------------------- 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 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.094465220000000 5.671417370000000 3.004642880000000 b 3.094465220000000 -5.671417370000000 3.004642880000000 c 3.094465220000000 5.671417370000000 -3.004642880000000 Atomic positions (fractional): 1 Be 0.75000000000000 0.25000000000000 0.50000000000000 9.012 2 Be 0.25000000000000 0.75000000000000 0.50000000000000 9.012 3 I 0.38263901399473 0.78450327930854 0.16714229330328 126.904 4 I 0.88263901399473 0.71549672069146 0.59813573468619 126.904 5 I 0.11736098600527 0.28450327930854 0.40186426531381 126.904 6 I 0.61736098600527 0.21549672069146 0.83285770669672 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.377860880000000 0.000000000000000 0.000000000000000 b 0.000000000000000 22.685669480000001 0.000000000000000 c 0.000000000000000 0.000000000000000 18.027857279999999 Atomic positions (fractional): 1 Be 0.25000000000000 0.00000000000000 0.25000000000000 9.012 > 1 2 Be 0.75000000000000 0.00000000000000 0.25000000000000 9.012 > 1 3 Be 0.25000000000000 0.50000000000000 0.25000000000000 9.012 > 1 4 Be 0.75000000000000 0.50000000000000 0.25000000000000 9.012 > 1 5 Be 0.25000000000000 0.00000000000000 0.58333333333333 9.012 > 1 6 Be 0.75000000000000 0.00000000000000 0.58333333333333 9.012 > 1 7 Be 0.25000000000000 0.50000000000000 0.58333333333333 9.012 > 1 8 Be 0.75000000000000 0.50000000000000 0.58333333333333 9.012 > 1 9 Be 0.25000000000000 0.00000000000000 0.91666666666667 9.012 > 1 10 Be 0.75000000000000 0.00000000000000 0.91666666666667 9.012 > 1 11 Be 0.25000000000000 0.50000000000000 0.91666666666667 9.012 > 1 12 Be 0.75000000000000 0.50000000000000 0.91666666666667 9.012 > 1 13 Be 0.25000000000000 0.00000000000000 0.08333333333333 9.012 > 13 14 Be 0.75000000000000 0.00000000000000 0.08333333333333 9.012 > 13 15 Be 0.25000000000000 0.50000000000000 0.08333333333333 9.012 > 13 16 Be 0.75000000000000 0.50000000000000 0.08333333333333 9.012 > 13 17 Be 0.25000000000000 0.00000000000000 0.41666666666667 9.012 > 13 18 Be 0.75000000000000 0.00000000000000 0.41666666666667 9.012 > 13 19 Be 0.25000000000000 0.50000000000000 0.41666666666667 9.012 > 13 20 Be 0.75000000000000 0.50000000000000 0.41666666666667 9.012 > 13 21 Be 0.25000000000000 0.00000000000000 0.75000000000000 9.012 > 13 22 Be 0.75000000000000 0.00000000000000 0.75000000000000 9.012 > 13 23 Be 0.25000000000000 0.50000000000000 0.75000000000000 9.012 > 13 24 Be 0.75000000000000 0.50000000000000 0.75000000000000 9.012 > 13 25 Be 0.00000000000000 0.25000000000000 0.08333333333333 9.012 > 1 26 Be 0.50000000000000 0.25000000000000 0.08333333333333 9.012 > 1 27 Be 0.00000000000000 0.75000000000000 0.08333333333333 9.012 > 1 28 Be 0.50000000000000 0.75000000000000 0.08333333333333 9.012 > 1 29 Be 0.00000000000000 0.25000000000000 0.41666666666667 9.012 > 1 30 Be 0.50000000000000 0.25000000000000 0.41666666666667 9.012 > 1 31 Be 0.00000000000000 0.75000000000000 0.41666666666667 9.012 > 1 32 Be 0.50000000000000 0.75000000000000 0.41666666666667 9.012 > 1 33 Be 0.00000000000000 0.25000000000000 0.75000000000000 9.012 > 1 34 Be 0.50000000000000 0.25000000000000 0.75000000000000 9.012 > 1 35 Be 0.00000000000000 0.75000000000000 0.75000000000000 9.012 > 1 36 Be 0.50000000000000 0.75000000000000 0.75000000000000 9.012 > 1 37 Be 0.00000000000000 0.25000000000000 0.25000000000000 9.012 > 13 38 Be 0.50000000000000 0.25000000000000 0.25000000000000 9.012 > 13 39 Be 0.00000000000000 0.75000000000000 0.25000000000000 9.012 > 13 40 Be 0.50000000000000 0.75000000000000 0.25000000000000 9.012 > 13 41 Be 0.00000000000000 0.25000000000000 0.58333333333333 9.012 > 13 42 Be 0.50000000000000 0.25000000000000 0.58333333333333 9.012 > 13 43 Be 0.00000000000000 0.75000000000000 0.58333333333333 9.012 > 13 44 Be 0.50000000000000 0.75000000000000 0.58333333333333 9.012 > 13 45 Be 0.00000000000000 0.25000000000000 0.91666666666667 9.012 > 13 46 Be 0.50000000000000 0.25000000000000 0.91666666666667 9.012 > 13 47 Be 0.00000000000000 0.75000000000000 0.91666666666667 9.012 > 13 48 Be 0.50000000000000 0.75000000000000 0.91666666666667 9.012 > 13 49 I 0.39225163965427 0.19131950699737 0.00000000000000 126.904 > 49 50 I 0.89225163965427 0.19131950699737 0.00000000000000 126.904 > 49 51 I 0.39225163965427 0.69131950699737 0.00000000000000 126.904 > 49 52 I 0.89225163965427 0.69131950699737 0.00000000000000 126.904 > 49 53 I 0.39225163965427 0.19131950699737 0.33333333333333 126.904 > 49 54 I 0.89225163965427 0.19131950699737 0.33333333333333 126.904 > 49 55 I 0.39225163965427 0.69131950699737 0.33333333333333 126.904 > 49 56 I 0.89225163965427 0.69131950699737 0.33333333333333 126.904 > 49 57 I 0.39225163965427 0.19131950699737 0.66666666666667 126.904 > 49 58 I 0.89225163965427 0.19131950699737 0.66666666666667 126.904 > 49 59 I 0.39225163965427 0.69131950699737 0.66666666666667 126.904 > 49 60 I 0.89225163965427 0.69131950699737 0.66666666666667 126.904 > 49 61 I 0.10774836034573 0.19131950699737 0.16666666666667 126.904 > 61 62 I 0.60774836034573 0.19131950699737 0.16666666666667 126.904 > 61 63 I 0.10774836034573 0.69131950699737 0.16666666666667 126.904 > 61 64 I 0.60774836034573 0.69131950699737 0.16666666666667 126.904 > 61 65 I 0.10774836034573 0.19131950699737 0.50000000000000 126.904 > 61 66 I 0.60774836034573 0.19131950699737 0.50000000000000 126.904 > 61 67 I 0.10774836034573 0.69131950699737 0.50000000000000 126.904 > 61 68 I 0.60774836034573 0.69131950699737 0.50000000000000 126.904 > 61 69 I 0.10774836034573 0.19131950699737 0.83333333333333 126.904 > 61 70 I 0.60774836034573 0.19131950699737 0.83333333333333 126.904 > 61 71 I 0.10774836034573 0.69131950699737 0.83333333333333 126.904 > 61 72 I 0.60774836034573 0.69131950699737 0.83333333333333 126.904 > 61 73 I 0.14225163965427 0.05868049300263 0.00000000000000 126.904 > 73 74 I 0.64225163965427 0.05868049300263 0.00000000000000 126.904 > 73 75 I 0.14225163965427 0.55868049300263 0.00000000000000 126.904 > 73 76 I 0.64225163965427 0.55868049300263 0.00000000000000 126.904 > 73 77 I 0.14225163965427 0.05868049300263 0.33333333333333 126.904 > 73 78 I 0.64225163965427 0.05868049300263 0.33333333333333 126.904 > 73 79 I 0.14225163965427 0.55868049300263 0.33333333333333 126.904 > 73 80 I 0.64225163965427 0.55868049300263 0.33333333333333 126.904 > 73 81 I 0.14225163965427 0.05868049300263 0.66666666666667 126.904 > 73 82 I 0.64225163965427 0.05868049300263 0.66666666666667 126.904 > 73 83 I 0.14225163965427 0.55868049300263 0.66666666666667 126.904 > 73 84 I 0.64225163965427 0.55868049300263 0.66666666666667 126.904 > 73 85 I 0.35774836034573 0.05868049300263 0.16666666666667 126.904 > 85 86 I 0.85774836034573 0.05868049300263 0.16666666666667 126.904 > 85 87 I 0.35774836034573 0.55868049300263 0.16666666666667 126.904 > 85 88 I 0.85774836034573 0.55868049300263 0.16666666666667 126.904 > 85 89 I 0.35774836034573 0.05868049300263 0.50000000000000 126.904 > 85 90 I 0.85774836034573 0.05868049300263 0.50000000000000 126.904 > 85 91 I 0.35774836034573 0.55868049300263 0.50000000000000 126.904 > 85 92 I 0.85774836034573 0.55868049300263 0.50000000000000 126.904 > 85 93 I 0.35774836034573 0.05868049300263 0.83333333333333 126.904 > 85 94 I 0.85774836034573 0.05868049300263 0.83333333333333 126.904 > 85 95 I 0.35774836034573 0.55868049300263 0.83333333333333 126.904 > 85 96 I 0.85774836034573 0.55868049300263 0.83333333333333 126.904 > 85 97 I 0.14225163965427 0.44131950699737 0.16666666666667 126.904 > 49 98 I 0.64225163965427 0.44131950699737 0.16666666666667 126.904 > 49 99 I 0.14225163965427 0.94131950699737 0.16666666666667 126.904 > 49 100 I 0.64225163965427 0.94131950699737 0.16666666666667 126.904 > 49 101 I 0.14225163965427 0.44131950699737 0.50000000000000 126.904 > 49 102 I 0.64225163965427 0.44131950699737 0.50000000000000 126.904 > 49 103 I 0.14225163965427 0.94131950699737 0.50000000000000 126.904 > 49 104 I 0.64225163965427 0.94131950699737 0.50000000000000 126.904 > 49 105 I 0.14225163965427 0.44131950699737 0.83333333333333 126.904 > 49 106 I 0.64225163965427 0.44131950699737 0.83333333333333 126.904 > 49 107 I 0.14225163965427 0.94131950699737 0.83333333333333 126.904 > 49 108 I 0.64225163965427 0.94131950699737 0.83333333333333 126.904 > 49 109 I 0.35774836034573 0.44131950699737 0.00000000000000 126.904 > 61 110 I 0.85774836034573 0.44131950699737 0.00000000000000 126.904 > 61 111 I 0.35774836034573 0.94131950699737 0.00000000000000 126.904 > 61 112 I 0.85774836034573 0.94131950699737 0.00000000000000 126.904 > 61 113 I 0.35774836034573 0.44131950699737 0.33333333333333 126.904 > 61 114 I 0.85774836034573 0.44131950699737 0.33333333333333 126.904 > 61 115 I 0.35774836034573 0.94131950699737 0.33333333333333 126.904 > 61 116 I 0.85774836034573 0.94131950699737 0.33333333333333 126.904 > 61 117 I 0.35774836034573 0.44131950699737 0.66666666666667 126.904 > 61 118 I 0.85774836034573 0.44131950699737 0.66666666666667 126.904 > 61 119 I 0.35774836034573 0.94131950699737 0.66666666666667 126.904 > 61 120 I 0.85774836034573 0.94131950699737 0.66666666666667 126.904 > 61 121 I 0.39225163965427 0.30868049300263 0.16666666666667 126.904 > 73 122 I 0.89225163965427 0.30868049300263 0.16666666666667 126.904 > 73 123 I 0.39225163965427 0.80868049300263 0.16666666666667 126.904 > 73 124 I 0.89225163965427 0.80868049300263 0.16666666666667 126.904 > 73 125 I 0.39225163965427 0.30868049300263 0.50000000000000 126.904 > 73 126 I 0.89225163965427 0.30868049300263 0.50000000000000 126.904 > 73 127 I 0.39225163965427 0.80868049300263 0.50000000000000 126.904 > 73 128 I 0.89225163965427 0.80868049300263 0.50000000000000 126.904 > 73 129 I 0.39225163965427 0.30868049300263 0.83333333333333 126.904 > 73 130 I 0.89225163965427 0.30868049300263 0.83333333333333 126.904 > 73 131 I 0.39225163965427 0.80868049300263 0.83333333333333 126.904 > 73 132 I 0.89225163965427 0.80868049300263 0.83333333333333 126.904 > 73 133 I 0.10774836034573 0.30868049300263 0.00000000000000 126.904 > 85 134 I 0.60774836034573 0.30868049300263 0.00000000000000 126.904 > 85 135 I 0.10774836034573 0.80868049300263 0.00000000000000 126.904 > 85 136 I 0.60774836034573 0.80868049300263 0.00000000000000 126.904 > 85 137 I 0.10774836034573 0.30868049300263 0.33333333333333 126.904 > 85 138 I 0.60774836034573 0.30868049300263 0.33333333333333 126.904 > 85 139 I 0.10774836034573 0.80868049300263 0.33333333333333 126.904 > 85 140 I 0.60774836034573 0.80868049300263 0.33333333333333 126.904 > 85 141 I 0.10774836034573 0.30868049300263 0.66666666666667 126.904 > 85 142 I 0.60774836034573 0.30868049300263 0.66666666666667 126.904 > 85 143 I 0.10774836034573 0.80868049300263 0.66666666666667 126.904 > 85 144 I 0.60774836034573 0.80868049300263 0.66666666666667 126.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4783645 0.0000000 0.0000000 0.0000000 3.5923257 0.0000000 0.0000000 0.0000000 4.0987794 -------------------------- Born effective charges -------------------------- 1 Be 1.1675405 0.0000000 0.0000000 0.0000000 1.2037767 0.0000000 0.0000000 0.0000000 2.2779491 2 Be 1.1675405 0.0000000 0.0000000 0.0000000 1.2037767 0.0000000 0.0000000 0.0000000 2.2779491 3 I -0.5837702 -0.3896189 0.0000000 -0.4309246 -0.6018883 0.0000000 0.0000000 0.0000000 -1.1389745 4 I -0.5837702 0.3896189 0.0000000 0.4309246 -0.6018883 0.0000000 0.0000000 0.0000000 -1.1389745 5 I -0.5837702 0.3896189 0.0000000 0.4309246 -0.6018883 0.0000000 0.0000000 0.0000000 -1.1389745 6 I -0.5837702 -0.3896189 0.0000000 -0.4309246 -0.6018883 0.0000000 0.0000000 0.0000000 -1.1389745 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 4 0 4 ] [ 8 8 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: 0.70, Number of G-points: 291, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/107) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.882 ( 0.000 0.000 0.000) 0.000 1.905 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 3.109 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 0.000 0.000) 0.000 10.924 ( 0.000 0.000 0.000) 0.000 11.010 ( 0.000 0.000 0.000) 0.000 11.872 ( 0.000 0.000 0.000) 0.000 13.544 ( 0.000 0.000 0.000) 0.000 13.746 ( 0.000 0.000 0.000) 0.000 15.092 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/107) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 8.721 -3.860 0.000) 9.537 0.260 ( 3.306 4.533 0.000) 5.611 0.554 ( 7.122 7.119 0.000) 10.071 0.757 ( -5.633 0.680 -0.000) 5.674 1.824 ( -2.700 0.242 -0.000) 2.711 2.121 ( 0.176 -1.347 -0.000) 1.358 2.168 ( 1.015 -0.249 0.000) 1.045 2.230 ( -0.030 -0.808 -0.000) 0.809 2.280 ( -0.283 -0.216 -0.000) 0.356 3.117 ( -0.237 0.766 -0.000) 0.802 3.573 ( 0.145 0.328 0.000) 0.359 4.174 ( -0.082 -0.175 -0.000) 0.193 10.949 ( -0.321 1.347 0.000) 1.385 11.005 ( -0.135 -0.495 -0.000) 0.513 11.860 ( 0.272 -0.456 0.000) 0.531 13.672 ( -0.314 -0.235 -0.000) 0.392 14.278 ( -1.845 2.822 -0.000) 3.372 15.220 ( 2.698 3.156 0.000) 4.152 ======================= Grid point 2 (3/107) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 0.000 0.000 0.000) 0.000 0.469 ( 0.000 0.000 0.000) 0.000 0.550 ( -0.000 0.000 -0.000) 0.000 0.795 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 4.170 ( 0.000 0.000 0.000) 0.000 10.945 ( 0.000 0.000 0.000) 0.000 10.990 ( 0.000 0.000 0.000) 0.000 11.873 ( 0.000 0.000 0.000) 0.000 13.665 ( 0.000 0.000 0.000) 0.000 14.276 ( 0.000 0.000 0.000) 0.000 15.323 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/107) ======================= q-point: (-0.12 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.230 ( 8.243 0.000 -3.481) 8.948 0.249 ( 6.977 0.000 -5.815) 9.082 0.545 ( 1.433 -0.000 -24.283) 24.325 0.915 ( -3.340 -0.000 -6.223) 7.062 1.845 ( -2.682 -0.000 3.206) 4.180 1.964 ( 0.476 0.000 11.180) 11.190 1.977 ( 1.011 0.000 9.227) 9.283 2.399 ( 0.217 -0.000 -8.242) 8.245 2.428 ( 0.437 -0.000 -7.899) 7.912 2.977 ( -0.027 0.000 10.968) 10.968 3.649 ( 0.013 -0.000 -6.451) 6.451 4.164 ( -0.112 0.000 1.315) 1.319 10.975 ( 0.286 -0.000 -4.225) 4.235 11.042 ( -0.067 -0.000 -2.816) 2.817 12.909 ( -38.321 -0.000 -45.826) 59.737 13.671 ( -0.468 0.000 5.293) 5.313 14.189 ( -1.313 0.000 1.992) 2.386 15.054 ( 1.986 0.000 6.206) 6.516 ======================= Grid point 6 (5/107) ======================= q-point: (-0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 6.878 -3.564 -4.033) 8.734 0.592 ( 3.061 1.430 -16.592) 16.933 0.694 ( 1.205 3.822 -3.847) 5.555 0.719 ( -3.450 1.192 -8.331) 9.095 1.745 ( -1.520 0.606 3.131) 3.533 1.956 ( -0.571 -1.339 9.688) 9.797 1.993 ( 0.175 0.051 10.957) 10.958 2.387 ( -0.383 -1.110 -8.565) 8.645 2.431 ( -0.012 0.285 -8.334) 8.339 2.986 ( 0.105 0.381 10.798) 10.806 3.654 ( 0.091 0.161 -6.036) 6.039 4.159 ( -0.058 -0.063 1.231) 1.234 10.984 ( -0.101 0.133 -3.636) 3.640 11.031 ( -0.316 -0.322 -2.772) 2.809 12.177 ( -4.292 -1.439 -27.234) 27.608 13.669 ( 1.324 -0.843 -0.055) 1.570 14.217 ( -0.273 2.434 3.188) 4.021 15.193 ( 2.582 1.347 7.926) 8.444 ======================= Grid point 7 (6/107) ======================= q-point: (-0.12 0.00 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( -5.130 -0.865 -5.105) 7.288 0.626 ( -0.742 -1.498 -16.476) 16.560 0.734 ( 4.006 -0.108 -8.252) 9.173 0.770 ( -0.785 -2.558 -0.867) 2.813 1.758 ( 1.553 -0.448 2.679) 3.128 1.931 ( 0.239 0.770 9.858) 9.891 1.986 ( -0.769 0.582 11.272) 11.313 2.367 ( 0.088 0.495 -8.674) 8.689 2.429 ( -0.508 0.465 -8.283) 8.312 2.994 ( 0.225 -0.314 10.802) 10.809 3.658 ( 0.055 -0.149 -5.956) 5.959 4.158 ( 0.008 0.038 1.168) 1.168 10.988 ( 0.436 -0.176 -3.238) 3.272 11.024 ( 0.194 0.275 -3.075) 3.094 12.140 ( 1.579 1.715 -24.228) 24.340 13.694 ( 1.677 -3.433 -0.467) 3.849 14.244 ( -0.102 0.613 3.285) 3.343 15.233 ( -0.527 -2.100 7.935) 8.225 ======================= Grid point 8 (7/107) ======================= q-point: (-0.12 0.00 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.207 ( -1.755 -3.722 -6.929) 8.059 0.385 ( -6.575 -7.098 -3.831) 10.406 0.590 ( -1.540 -3.575 -21.650) 21.998 0.915 ( 3.104 -0.005 -6.149) 6.888 1.839 ( 2.164 0.500 3.802) 4.403 1.963 ( -0.268 0.278 10.372) 10.379 1.967 ( -0.643 0.775 9.359) 9.413 2.395 ( 0.025 0.637 -8.545) 8.569 2.419 ( -0.487 0.675 -7.811) 7.855 2.985 ( -0.080 -0.608 11.141) 11.158 3.652 ( -0.071 -0.234 -6.221) 6.226 4.162 ( 0.066 0.168 1.235) 1.248 10.989 ( 0.026 -1.078 -3.020) 3.207 11.043 ( 0.180 0.099 -3.106) 3.113 12.584 ( 16.678 19.924 -45.694) 52.565 13.639 ( -1.810 -1.463 1.454) 2.744 14.261 ( 2.825 -2.815 5.876) 7.101 15.101 ( -1.518 -3.913 6.921) 8.094 ======================= Grid point 9 (8/107) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 7.945 0.000 -3.633) 8.736 0.506 ( 6.079 0.000 -5.431) 8.152 1.003 ( -4.560 -0.000 -10.024) 11.012 1.061 ( 0.470 -0.000 -23.414) 23.419 1.679 ( -2.654 0.000 6.662) 7.171 1.752 ( 0.628 0.000 9.953) 9.973 1.808 ( -0.284 0.000 8.118) 8.123 2.549 ( 0.220 -0.000 -5.557) 5.561 2.576 ( 0.152 -0.000 -5.424) 5.426 2.698 ( 0.194 0.000 15.414) 15.415 3.787 ( -0.096 -0.000 -6.439) 6.440 4.124 ( -0.057 0.000 2.294) 2.295 11.086 ( 0.107 -0.000 -5.464) 5.465 11.110 ( -0.249 -0.000 -3.793) 3.801 13.178 ( -16.497 -0.000 -32.950) 36.849 13.594 ( 3.555 0.000 3.327) 4.869 14.116 ( -1.670 -0.000 1.777) 2.438 14.883 ( 2.142 0.000 14.678) 14.833 ======================= Grid point 10 (9/107) ======================= q-point: (-0.25 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.239 -2.328 -4.340) 4.931 0.742 ( 0.887 2.185 -0.868) 2.513 0.887 ( 1.131 -0.583 -11.478) 11.548 1.080 ( 0.248 0.057 -21.488) 21.490 1.640 ( 0.730 1.313 6.214) 6.393 1.741 ( -1.130 -0.830 9.016) 9.124 1.765 ( -0.570 -0.350 9.864) 9.887 2.533 ( -0.385 -0.656 -6.161) 6.208 2.573 ( -0.475 0.641 -5.543) 5.600 2.715 ( 0.474 -0.024 15.219) 15.226 3.787 ( 0.071 0.012 -6.153) 6.153 4.123 ( 0.007 0.012 2.089) 2.089 11.082 ( 0.026 -0.194 -5.293) 5.297 11.104 ( -0.119 0.152 -4.436) 4.440 12.721 ( -3.984 0.090 -32.703) 32.945 13.747 ( 3.679 -2.752 -1.986) 5.005 14.129 ( -1.228 2.952 4.567) 5.575 14.995 ( 2.587 -0.539 15.701) 15.922 ======================= Grid point 11 (10/107) ======================= q-point: (-0.25 0.00 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -2.821 -2.826 -5.677) 6.940 0.657 ( -4.305 -2.646 -0.113) 5.054 1.008 ( 3.938 -0.208 -10.139) 10.879 1.094 ( 0.364 -0.486 -20.923) 20.932 1.678 ( 0.137 -0.231 7.489) 7.494 1.735 ( -0.496 0.992 10.434) 10.493 1.778 ( 1.913 0.865 6.506) 6.836 2.527 ( 0.057 0.685 -6.186) 6.225 2.557 ( -0.966 0.756 -5.268) 5.409 2.719 ( 0.105 -0.778 15.257) 15.278 3.787 ( -0.084 -0.008 -6.051) 6.051 4.125 ( 0.054 -0.003 2.044) 2.045 11.072 ( -0.282 -0.241 -4.348) 4.364 11.112 ( 0.277 0.292 -4.360) 4.379 12.859 ( 5.671 8.572 -32.324) 33.919 13.709 ( -1.003 -4.216 0.646) 4.381 14.144 ( 0.536 0.945 5.156) 5.269 14.996 ( 0.283 -4.878 13.700) 14.545 ======================= Grid point 12 (11/107) ======================= q-point: (-0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 0.000 -6.089 -3.330) 6.940 0.408 ( 0.000 -5.041 -6.356) 8.113 1.071 ( -0.000 -1.482 -23.712) 23.758 1.111 ( -0.000 0.274 -9.159) 9.163 1.706 ( 0.000 1.598 9.459) 9.593 1.745 ( 0.000 0.779 9.655) 9.686 1.818 ( 0.000 -1.079 5.537) 5.641 2.542 ( -0.000 0.182 -5.549) 5.552 2.549 ( -0.000 0.855 -5.003) 5.075 2.703 ( 0.000 -0.613 15.252) 15.264 3.787 ( -0.000 0.226 -6.381) 6.385 4.126 ( 0.000 -0.008 2.253) 2.253 11.070 ( -0.000 0.649 -4.583) 4.628 11.121 ( -0.000 -0.233 -3.780) 3.788 13.356 ( -0.000 13.946 -9.390) 16.813 13.611 ( 0.000 -1.286 -0.871) 1.554 14.261 ( -0.000 4.535 -4.289) 6.241 14.880 ( 0.000 -3.758 12.945) 13.479 ======================= Grid point 13 (12/107) ======================= q-point: (-0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 5.409 0.000 -2.581) 5.993 0.695 ( 3.037 0.000 -3.609) 4.717 1.148 ( -2.458 -0.000 -10.520) 10.804 1.490 ( -1.971 0.000 5.853) 6.176 1.532 ( -0.293 -0.000 -19.907) 19.909 1.584 ( -0.284 0.000 6.312) 6.318 1.629 ( -0.729 0.000 6.480) 6.520 2.350 ( 0.445 0.000 18.208) 18.214 2.642 ( 0.165 -0.000 -2.729) 2.734 2.656 ( -0.216 -0.000 -2.409) 2.419 3.907 ( -0.084 -0.000 -5.222) 5.223 4.069 ( 0.097 0.000 3.003) 3.005 11.184 ( 0.117 -0.000 -3.177) 3.179 11.187 ( -0.037 -0.000 -3.807) 3.808 13.588 ( -9.408 -0.000 -30.957) 32.355 13.694 ( 7.224 0.000 -1.627) 7.405 14.038 ( -2.449 -0.000 2.389) 3.421 14.532 ( 2.516 0.000 23.037) 23.174 ======================= Grid point 14 (13/107) ======================= q-point: (-0.38 0.00 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -3.121 -0.900 -3.419) 4.716 0.741 ( -2.472 -0.085 -0.558) 2.536 1.167 ( 2.739 -0.163 -10.841) 11.183 1.487 ( 0.046 1.715 -1.797) 2.485 1.539 ( 0.526 -0.138 -8.431) 8.449 1.555 ( -0.158 0.247 4.195) 4.205 1.605 ( 0.910 -1.253 5.393) 5.611 2.374 ( 0.570 -0.375 18.147) 18.160 2.629 ( -0.313 -0.170 -3.550) 3.568 2.647 ( -0.636 0.509 -2.592) 2.717 3.905 ( -0.076 0.021 -5.059) 5.060 4.072 ( 0.048 0.015 2.894) 2.894 11.180 ( -0.244 -0.204 -3.754) 3.768 11.192 ( -0.050 0.262 -3.506) 3.517 13.348 ( -1.497 2.489 -31.107) 31.242 13.829 ( -2.556 -2.791 -0.545) 3.824 13.985 ( -0.370 3.213 3.969) 5.120 14.682 ( 5.370 -2.779 20.719) 21.583 ======================= Grid point 15 (14/107) ======================= q-point: (-0.38 0.00 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -2.414 -3.281 -2.586) 4.824 0.571 ( -3.390 -0.827 0.617) 3.544 1.274 ( 1.940 0.226 -9.129) 9.336 1.501 ( -0.308 1.219 -0.200) 1.274 1.554 ( 0.310 0.197 -13.903) 13.908 1.565 ( 0.261 0.003 4.797) 4.804 1.687 ( 1.638 0.266 6.512) 6.720 2.362 ( -0.053 -1.222 17.932) 17.974 2.621 ( -0.213 0.349 -2.880) 2.909 2.628 ( -0.586 0.510 -2.431) 2.552 3.902 ( -0.109 0.261 -5.209) 5.216 4.074 ( 0.040 -0.135 3.011) 3.014 11.152 ( -0.463 -0.128 -3.960) 3.989 11.191 ( -0.071 0.006 -2.572) 2.573 13.416 ( -0.842 2.362 -12.525) 12.774 13.614 ( -4.004 2.083 2.582) 5.200 14.193 ( 5.137 6.909 -6.300) 10.668 14.716 ( 1.891 -8.632 14.491) 16.973 ======================= Grid point 16 (15/107) ======================= q-point: (-0.38 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 5.015 -2.738 -3.727) 6.822 0.550 ( 3.064 -1.121 -3.402) 4.714 1.280 ( -2.514 0.269 -9.215) 9.555 1.534 ( 0.275 1.478 -4.551) 4.793 1.553 ( -0.215 -0.026 -10.987) 10.989 1.569 ( -0.433 0.273 6.286) 6.307 1.679 ( -1.198 -0.921 6.412) 6.587 2.345 ( 0.119 -0.391 18.226) 18.230 2.628 ( 0.236 0.231 -2.574) 2.595 2.640 ( 0.528 0.480 -2.269) 2.378 3.908 ( -0.031 0.266 -5.237) 5.244 4.069 ( -0.005 -0.211 3.170) 3.177 11.166 ( 0.310 1.038 -3.854) 4.004 11.188 ( 0.057 -0.281 -2.447) 2.464 13.441 ( 3.121 -0.036 -1.066) 3.298 13.670 ( 2.508 2.592 -3.773) 5.220 14.338 ( -9.360 5.815 -11.368) 15.832 14.554 ( -0.404 -5.593 18.059) 18.909 ======================= Grid point 17 (16/107) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -1.063 -0.000 -0.844) 1.358 0.766 ( 1.063 0.000 0.844) 1.358 1.325 ( 0.683 -0.000 -7.668) 7.699 1.325 ( -0.683 0.000 7.668) 7.699 1.510 ( -0.711 -0.000 -1.412) 1.581 1.510 ( 0.711 0.000 1.412) 1.581 1.962 ( -0.617 -0.000 -20.048) 20.057 1.962 ( 0.617 0.000 20.048) 20.057 2.675 ( 0.189 0.000 -0.142) 0.237 2.675 ( -0.189 -0.000 0.142) 0.237 4.000 ( -0.106 -0.000 -3.947) 3.949 4.000 ( 0.106 0.000 3.947) 3.949 11.226 ( -0.232 -0.000 0.028) 0.234 11.226 ( 0.232 0.000 -0.028) 0.234 13.894 ( 6.098 0.000 -3.127) 6.853 13.894 ( -6.098 -0.000 3.127) 6.853 14.064 ( -4.865 -0.000 -28.099) 28.517 14.064 ( 4.865 0.000 28.099) 28.517 ======================= Grid point 19 (17/107) ======================= q-point: ( 0.50 0.00 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -5.721 0.992 1.000) 5.892 0.667 ( -3.994 -1.217 0.993) 4.292 1.379 ( 1.938 0.027 3.098) 3.654 1.435 ( 2.350 -0.553 -4.460) 5.071 1.486 ( 0.561 0.692 -0.058) 0.892 1.538 ( 1.054 -0.248 0.380) 1.148 1.950 ( -0.176 0.469 -19.830) 19.836 1.984 ( 0.602 -0.740 20.349) 20.372 2.661 ( -0.496 0.043 -0.116) 0.511 2.668 ( -0.496 -0.182 -0.627) 0.820 3.996 ( -0.128 0.166 -4.013) 4.019 4.003 ( 0.064 -0.078 3.963) 3.964 11.216 ( -0.354 0.063 -0.225) 0.424 11.223 ( -0.379 -0.205 0.308) 0.530 13.602 ( -7.656 2.333 2.970) 8.537 13.782 ( -5.309 -5.811 -6.182) 10.008 14.122 ( 2.774 8.121 -16.174) 18.310 14.426 ( 10.936 -4.549 18.109) 21.639 ======================= Grid point 20 (18/107) ======================= q-point: ( 0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.000 -2.944 -1.473) 3.292 0.510 ( -0.000 2.944 1.473) 3.292 1.423 ( -0.000 -0.067 -3.289) 3.290 1.423 ( 0.000 0.067 3.289) 3.290 1.567 ( -0.000 -0.028 -5.197) 5.197 1.567 ( 0.000 0.028 5.197) 5.197 1.969 ( -0.000 1.351 -19.641) 19.687 1.969 ( 0.000 -1.351 19.641) 19.687 2.647 ( 0.000 -0.114 -0.072) 0.135 2.647 ( -0.000 0.114 0.072) 0.135 3.999 ( -0.000 0.301 -4.176) 4.187 3.999 ( 0.000 -0.301 4.176) 4.187 11.206 ( -0.000 0.094 -1.179) 1.182 11.206 ( 0.000 -0.094 1.179) 1.182 13.511 ( 0.000 -5.157 -2.761) 5.850 13.511 ( -0.000 5.157 2.761) 5.850 14.467 ( -0.000 11.914 -12.287) 17.115 14.467 ( 0.000 -11.914 12.287) 17.115 ======================= Grid point 35 (19/107) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.103 ( -5.054 -0.000 -0.000) 5.054 0.180 ( -8.920 -0.000 -0.000) 8.920 0.212 ( -10.169 -0.000 -0.000) 10.169 0.846 ( 3.486 0.000 0.000) 3.486 1.878 ( 2.403 0.000 0.000) 2.403 2.123 ( -0.943 -0.000 -0.000) 0.943 2.158 ( -0.438 -0.000 -0.000) 0.438 2.237 ( -0.150 -0.000 -0.000) 0.150 2.290 ( 0.285 0.000 0.000) 0.285 3.107 ( 0.123 0.000 0.000) 0.123 3.565 ( -0.137 -0.000 -0.000) 0.137 4.178 ( 0.083 0.000 0.000) 0.083 10.926 ( -0.174 -0.000 -0.000) 0.174 11.011 ( -0.038 -0.000 -0.000) 0.038 11.870 ( 0.161 0.000 0.000) 0.161 13.730 ( 1.455 0.000 0.000) 1.455 14.232 ( 0.197 0.000 0.000) 0.197 15.117 ( -2.345 -0.000 -0.000) 2.345 ======================= Grid point 36 (20/107) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.106 ( 0.383 6.089 0.000) 6.101 0.200 ( 2.451 6.748 0.000) 7.179 0.396 ( 8.397 8.791 0.000) 12.157 0.848 ( -3.215 0.083 -0.000) 3.216 1.875 ( -2.142 -0.179 -0.000) 2.149 2.115 ( 0.423 -0.674 0.000) 0.796 2.147 ( 0.859 -0.909 0.000) 1.251 2.229 ( 0.067 -0.672 -0.000) 0.675 2.285 ( -0.184 -0.486 -0.000) 0.519 3.119 ( 0.118 0.586 0.000) 0.598 3.571 ( 0.079 0.459 0.000) 0.466 4.175 ( -0.052 -0.238 -0.000) 0.243 10.955 ( -0.259 2.173 0.000) 2.188 11.007 ( -0.055 -0.364 -0.000) 0.368 11.855 ( 0.179 -1.068 -0.000) 1.083 13.656 ( 2.484 0.728 0.000) 2.589 14.342 ( -4.753 2.755 -0.000) 5.493 15.173 ( 1.784 4.408 0.000) 4.755 ======================= Grid point 37 (21/107) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 6.371 0.646 0.000) 6.403 0.388 ( 0.563 2.674 0.000) 2.732 0.653 ( -5.740 0.838 -0.000) 5.801 0.770 ( 2.275 2.677 0.000) 3.513 1.786 ( -1.744 0.276 -0.000) 1.765 2.096 ( 0.074 -0.515 -0.000) 0.520 2.179 ( 0.985 -0.626 0.000) 1.167 2.211 ( -0.041 -0.437 -0.000) 0.439 2.271 ( 0.156 -0.483 0.000) 0.508 3.122 ( -0.354 0.233 -0.000) 0.423 3.581 ( -0.030 0.212 0.000) 0.214 4.170 ( -0.007 -0.059 -0.000) 0.060 10.953 ( -0.735 0.245 -0.000) 0.775 10.991 ( -0.089 -0.313 -0.000) 0.326 11.868 ( 0.494 0.111 0.000) 0.506 13.689 ( -2.256 3.514 -0.000) 4.176 14.280 ( -0.494 -0.618 -0.000) 0.791 15.316 ( 0.688 1.924 0.000) 2.043 ======================= Grid point 38 (22/107) ======================= q-point: ( 0.06 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( -3.195 -2.481 -0.000) 4.045 0.407 ( -8.263 4.793 -0.000) 9.552 0.629 ( 6.505 -1.127 0.000) 6.602 0.679 ( -4.928 -5.416 -0.000) 7.322 1.777 ( 1.685 -0.429 0.000) 1.739 2.122 ( 0.175 1.586 0.000) 1.596 2.183 ( -0.336 -0.364 -0.000) 0.496 2.227 ( 0.261 0.912 0.000) 0.949 2.274 ( 0.345 -0.193 0.000) 0.395 3.113 ( 0.052 -0.475 -0.000) 0.477 3.577 ( -0.191 -0.158 -0.000) 0.248 4.172 ( 0.084 0.099 0.000) 0.130 10.944 ( 0.114 -0.473 -0.000) 0.486 11.001 ( 0.237 0.565 0.000) 0.612 11.865 ( -0.239 -0.134 -0.000) 0.274 13.670 ( -0.613 1.255 -0.000) 1.397 14.253 ( 0.861 -2.478 0.000) 2.623 15.276 ( -2.715 -1.529 -0.000) 3.116 ======================= Grid point 39 (23/107) ======================= q-point: (-0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.115 ( -0.000 -0.000 -5.347) 5.347 0.163 ( -0.000 -0.000 -8.236) 8.236 0.530 ( -0.000 -0.000 -25.357) 25.357 0.949 ( -0.000 -0.000 -6.093) 6.093 1.878 ( 0.000 0.000 2.580) 2.580 1.959 ( 0.000 0.000 11.278) 11.278 1.961 ( 0.000 0.000 9.924) 9.924 2.397 ( -0.000 -0.000 -8.238) 8.238 2.419 ( -0.000 -0.000 -7.743) 7.743 2.977 ( 0.000 0.000 11.024) 11.024 3.649 ( -0.000 -0.000 -6.532) 6.532 4.166 ( 0.000 0.000 1.309) 1.309 10.971 ( -0.000 -0.000 -4.254) 4.254 11.043 ( -0.000 -0.000 -2.903) 2.903 13.555 ( -0.000 -0.000 -1.145) 1.145 13.677 ( 0.000 0.000 6.247) 6.247 14.244 ( -0.000 -0.000 -3.276) 3.276 15.033 ( 0.000 0.000 5.850) 5.850 ======================= Grid point 40 (24/107) ======================= q-point: (-0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 7.022 -2.018 -6.037) 9.478 0.508 ( 5.287 4.382 -8.416) 10.862 0.635 ( 2.838 3.908 -14.638) 15.414 0.829 ( -5.264 0.509 -6.610) 8.465 1.788 ( -2.567 0.244 3.478) 4.330 1.964 ( -0.154 -0.990 9.427) 9.480 1.983 ( 0.723 -0.524 10.663) 10.701 2.393 ( -0.191 -0.964 -8.571) 8.627 2.428 ( 0.330 -0.270 -8.179) 8.190 2.985 ( -0.032 0.625 11.036) 11.054 3.653 ( 0.039 0.257 -6.154) 6.159 4.160 ( -0.073 -0.114 1.254) 1.262 10.987 ( -0.132 0.569 -3.374) 3.424 11.038 ( -0.289 -0.234 -2.936) 2.959 12.312 ( -9.634 -5.930 -35.943) 37.682 13.657 ( 0.295 0.653 1.330) 1.511 14.225 ( -0.781 2.609 4.379) 5.157 15.142 ( 2.423 2.817 7.480) 8.352 ======================= Grid point 41 (25/107) ======================= q-point: (-0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 0.000 0.000 -2.815) 2.815 0.623 ( 0.000 0.000 -14.666) 14.666 0.675 ( 0.000 0.000 -13.530) 13.530 0.785 ( 0.000 0.000 0.818) 0.818 1.741 ( 0.000 0.000 2.469) 2.469 1.928 ( 0.000 0.000 10.135) 10.135 1.995 ( 0.000 0.000 11.256) 11.256 2.366 ( 0.000 0.000 -8.644) 8.644 2.435 ( 0.000 0.000 -8.340) 8.340 2.991 ( 0.000 0.000 10.702) 10.702 3.657 ( 0.000 0.000 -5.953) 5.953 4.158 ( 0.000 0.000 1.171) 1.171 10.983 ( 0.000 0.000 -3.526) 3.526 11.022 ( 0.000 0.000 -3.010) 3.010 12.125 ( 0.000 0.000 -22.647) 22.647 13.675 ( 0.000 0.000 -1.034) 1.034 14.246 ( 0.000 0.000 2.737) 2.737 15.238 ( 0.000 0.000 8.125) 8.125 ======================= Grid point 44 (26/107) ======================= q-point: (-0.19 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 7.318 0.000 -4.161) 8.418 0.392 ( 4.652 -0.000 -7.400) 8.741 1.054 ( 0.242 -0.000 -24.308) 24.309 1.083 ( -2.981 -0.000 -9.374) 9.837 1.731 ( -2.140 0.000 7.774) 8.063 1.738 ( 0.680 0.000 10.110) 10.132 1.806 ( 0.443 0.000 6.838) 6.852 2.544 ( 0.225 -0.000 -5.576) 5.581 2.567 ( 0.621 -0.000 -5.320) 5.356 2.696 ( 0.050 0.000 15.520) 15.520 3.789 ( -0.100 -0.000 -6.522) 6.523 4.125 ( -0.083 0.000 2.378) 2.380 11.082 ( 0.205 -0.000 -5.523) 5.527 11.114 ( -0.171 -0.000 -3.745) 3.748 13.487 ( -11.439 -0.000 -15.592) 19.338 13.539 ( 1.880 0.000 6.503) 6.770 14.218 ( -8.760 -0.000 -5.516) 10.352 14.850 ( 1.113 0.000 13.528) 13.574 ======================= Grid point 45 (27/107) ======================= q-point: (-0.19 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 4.871 -2.046 -5.248) 7.447 0.687 ( 4.418 2.930 -1.228) 5.442 0.917 ( -3.651 0.142 -11.367) 11.939 1.077 ( 0.093 0.448 -21.891) 21.895 1.645 ( -1.098 0.941 6.344) 6.507 1.759 ( -0.246 -0.018 9.702) 9.705 1.776 ( -0.827 -1.560 8.889) 9.062 2.540 ( -0.275 -0.767 -5.958) 6.013 2.577 ( 0.058 0.154 -5.531) 5.533 2.708 ( 0.286 0.289 15.377) 15.383 3.786 ( -0.001 0.061 -6.239) 6.240 4.123 ( -0.012 0.020 2.144) 2.144 11.081 ( 0.121 -0.315 -5.243) 5.254 11.108 ( -0.283 0.120 -4.218) 4.229 12.849 ( -8.701 -3.401 -34.380) 35.627 13.678 ( 2.985 0.310 -1.020) 3.169 14.136 ( 0.305 1.964 4.315) 4.751 14.948 ( 2.113 1.165 15.635) 15.820 ======================= Grid point 46 (28/107) ======================= q-point: (-0.19 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -3.591 -0.728 -5.750) 6.818 0.734 ( -3.085 -1.122 0.152) 3.286 0.925 ( 3.865 -0.627 -11.044) 11.717 1.085 ( 0.397 -0.247 -21.141) 21.147 1.671 ( 0.502 -1.090 5.860) 5.981 1.734 ( 0.991 1.754 8.998) 9.221 1.757 ( -0.272 0.273 10.032) 10.040 2.526 ( 0.068 0.387 -6.371) 6.383 2.574 ( -0.615 0.454 -5.453) 5.507 2.716 ( 0.108 -0.460 15.343) 15.350 3.788 ( 0.015 -0.046 -6.108) 6.108 4.124 ( 0.022 -0.007 2.059) 2.059 11.078 ( -0.195 -0.067 -5.016) 5.020 11.107 ( 0.185 0.146 -4.565) 4.572 12.761 ( 3.669 4.141 -32.806) 33.270 13.715 ( 0.182 -3.179 -1.738) 3.628 14.154 ( -1.060 0.909 5.163) 5.348 14.990 ( 0.232 -2.624 15.228) 15.455 ======================= Grid point 47 (29/107) ======================= q-point: (-0.19 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( -3.706 -3.109 -5.313) 7.185 0.465 ( -4.905 -5.034 -4.288) 8.233 1.069 ( 0.602 -0.985 -21.280) 21.311 1.084 ( 2.155 -0.250 -11.427) 11.631 1.702 ( 0.649 1.414 8.509) 8.650 1.744 ( -0.082 0.422 9.903) 9.912 1.812 ( 0.556 -0.446 6.197) 6.238 2.543 ( -0.076 0.306 -5.594) 5.603 2.557 ( -0.697 0.809 -5.078) 5.189 2.703 ( -0.016 -0.597 15.335) 15.347 3.787 ( -0.011 0.129 -6.343) 6.344 4.126 ( 0.072 -0.019 2.234) 2.235 11.072 ( -0.201 0.642 -4.667) 4.715 11.119 ( 0.181 -0.213 -3.854) 3.864 13.276 ( 7.991 13.879 -19.605) 25.315 13.612 ( -0.288 -2.965 0.165) 2.983 14.193 ( 4.671 1.126 -1.272) 4.970 14.888 ( -0.785 -3.462 13.416) 13.878 ======================= Grid point 48 (30/107) ======================= q-point: (-0.31 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 7.447 0.000 -3.135) 8.080 0.615 ( 4.423 0.000 -4.629) 6.402 1.214 ( -3.726 -0.000 -9.765) 10.452 1.535 ( -2.177 0.000 5.466) 5.883 1.539 ( -0.367 -0.000 -20.694) 20.697 1.581 ( 0.515 0.000 5.890) 5.913 1.646 ( -0.884 0.000 7.074) 7.129 2.344 ( 0.206 0.000 18.282) 18.283 2.637 ( 0.329 -0.000 -2.633) 2.653 2.655 ( 0.306 -0.000 -2.193) 2.214 3.909 ( -0.141 -0.000 -5.238) 5.240 4.067 ( 0.065 0.000 3.115) 3.115 11.182 ( 0.027 -0.000 -2.807) 2.807 11.186 ( 0.171 -0.000 -3.675) 3.679 13.550 ( 6.775 0.000 0.560) 6.798 13.718 ( -2.016 -0.000 -17.414) 17.530 14.160 ( -10.806 -0.000 -8.322) 13.639 14.497 ( 0.976 0.000 22.279) 22.300 ======================= Grid point 49 (31/107) ======================= q-point: (-0.31 -0.06 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -0.110 -1.035 -4.190) 4.317 0.761 ( 0.700 0.560 -0.990) 1.336 1.130 ( 0.539 0.042 -11.250) 11.263 1.487 ( -0.216 1.930 4.189) 4.617 1.528 ( 0.122 -0.060 -16.608) 16.609 1.569 ( -0.802 -0.154 6.760) 6.809 1.597 ( -0.150 -1.876 5.399) 5.718 2.363 ( 0.499 0.050 18.225) 18.232 2.634 ( -0.178 -0.341 -3.391) 3.413 2.657 ( -0.295 0.420 -2.418) 2.471 3.905 ( -0.029 -0.000 -5.142) 5.142 4.071 ( 0.057 0.037 2.927) 2.928 11.184 ( -0.115 -0.089 -3.941) 3.944 11.192 ( 0.085 0.376 -3.517) 3.538 13.412 ( -4.842 -0.114 -32.621) 32.979 13.807 ( 3.530 -1.413 -3.813) 5.385 14.022 ( -1.982 2.173 5.579) 6.307 14.593 ( 3.327 -0.673 22.820) 23.071 ======================= Grid point 50 (32/107) ======================= q-point: (-0.31 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -4.084 -1.239 -4.144) 5.948 0.653 ( -4.367 -1.058 0.402) 4.511 1.222 ( 3.062 -0.236 -10.020) 10.480 1.511 ( -0.607 1.265 -2.278) 2.675 1.545 ( 0.538 0.034 -9.417) 9.433 1.559 ( 0.281 -0.153 3.439) 3.454 1.643 ( 2.627 0.446 6.642) 7.157 2.363 ( -0.027 -0.926 18.140) 18.164 2.626 ( -0.238 0.295 -3.221) 3.243 2.643 ( -0.776 0.460 -2.396) 2.560 3.904 ( -0.088 0.141 -5.147) 5.149 4.073 ( 0.041 -0.105 2.964) 2.966 11.165 ( -0.702 -0.015 -4.022) 4.083 11.193 ( -0.094 -0.017 -2.945) 2.946 13.430 ( -0.320 4.493 -20.412) 20.903 13.710 ( -4.685 -0.067 -0.479) 4.710 14.083 ( 4.556 3.031 -1.515) 5.677 14.665 ( 2.944 -6.382 17.595) 18.947 ======================= Grid point 51 (33/107) ======================= q-point: (-0.31 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 0.000 -4.033 -3.618) 5.418 0.517 ( 0.000 -1.182 -3.852) 4.029 1.307 ( -0.000 0.559 -9.161) 9.178 1.530 ( -0.000 1.571 -0.260) 1.593 1.555 ( -0.000 -0.227 -15.220) 15.221 1.575 ( 0.000 0.390 6.150) 6.163 1.691 ( 0.000 -1.200 6.309) 6.422 2.343 ( 0.000 -0.356 18.198) 18.202 2.625 ( -0.000 0.212 -2.517) 2.525 2.634 ( -0.000 0.491 -2.290) 2.342 3.909 ( -0.000 0.340 -5.252) 5.263 4.069 ( 0.000 -0.230 3.220) 3.228 11.162 ( -0.000 1.181 -3.845) 4.022 11.187 ( -0.000 -0.281 -2.309) 2.326 13.408 ( 0.000 -0.919 0.630) 1.114 13.641 ( -0.000 3.090 -1.845) 3.599 14.444 ( -0.000 7.770 -11.472) 13.856 14.557 ( 0.000 -6.117 17.610) 18.642 ======================= Grid point 52 (34/107) ======================= q-point: (-0.44 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 4.678 0.000 0.159) 4.680 0.749 ( 2.537 0.000 -1.117) 2.772 1.338 ( -1.836 -0.000 -7.568) 7.788 1.362 ( -2.654 0.000 7.262) 7.732 1.499 ( 0.376 0.000 2.350) 2.380 1.526 ( -0.772 -0.000 -1.294) 1.507 1.952 ( 0.441 0.000 19.864) 19.869 1.977 ( -0.774 -0.000 -20.342) 20.357 2.669 ( 0.367 0.000 0.157) 0.399 2.676 ( 0.110 0.000 0.490) 0.502 3.997 ( 0.149 0.000 3.933) 3.936 4.002 ( -0.091 -0.000 -3.943) 3.944 11.220 ( 0.314 0.000 -0.047) 0.318 11.228 ( 0.027 0.000 0.031) 0.041 13.742 ( 8.164 0.000 -1.376) 8.279 13.948 ( 0.488 0.000 0.352) 0.601 13.999 ( 2.193 0.000 26.257) 26.348 14.230 ( -11.194 -0.000 -24.812) 27.220 ======================= Grid point 53 (35/107) ======================= q-point: ( 0.56 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -4.363 0.358 -0.313) 4.389 0.740 ( -2.831 -0.699 0.984) 3.077 1.345 ( 1.262 0.848 4.842) 5.075 1.378 ( 2.773 0.789 -4.845) 5.638 1.486 ( -0.298 -0.727 -0.809) 1.127 1.515 ( 1.120 -0.949 0.301) 1.498 1.954 ( -0.285 0.217 -19.959) 19.962 1.972 ( 0.578 -0.406 20.289) 20.301 2.670 ( -0.400 0.125 0.093) 0.429 2.675 ( -0.205 -0.034 -0.548) 0.587 3.998 ( -0.105 0.086 -3.957) 3.960 4.002 ( 0.066 -0.025 3.964) 3.965 11.223 ( -0.384 0.230 -0.206) 0.493 11.229 ( -0.181 0.027 0.209) 0.277 13.762 ( -7.849 1.759 2.592) 8.451 13.888 ( -4.562 -3.437 -7.083) 9.099 14.064 ( 2.771 3.799 -19.258) 19.824 14.207 ( 10.004 -2.023 23.469) 25.592 ======================= Grid point 54 (36/107) ======================= q-point: ( 0.56 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -3.417 -2.251 -1.487) 4.354 0.547 ( -3.417 2.251 1.487) 4.354 1.417 ( 0.581 -0.520 -4.009) 4.084 1.417 ( 0.581 0.520 4.009) 4.084 1.553 ( 1.326 -0.163 -4.625) 4.814 1.553 ( 1.326 0.163 4.625) 4.814 1.968 ( 0.127 1.213 -19.744) 19.782 1.968 ( 0.127 -1.213 19.744) 19.782 2.652 ( -0.460 -0.143 -0.173) 0.512 2.652 ( -0.460 0.143 0.173) 0.512 3.999 ( -0.026 0.264 -4.131) 4.140 3.999 ( -0.026 -0.264 4.131) 4.140 11.209 ( -0.341 0.103 -1.057) 1.116 11.209 ( -0.341 -0.103 1.057) 1.116 13.556 ( -4.356 -4.819 -3.456) 7.358 13.556 ( -4.356 4.819 3.456) 7.358 14.418 ( 4.686 9.901 -13.453) 17.349 14.418 ( 4.686 -9.901 13.453) 17.349 ======================= Grid point 56 (37/107) ======================= q-point: (-0.44 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 4.314 -1.766 -2.667) 5.371 0.595 ( 2.764 1.687 -1.018) 3.394 1.417 ( -1.675 1.022 -1.159) 2.279 1.455 ( 0.070 2.173 2.934) 3.652 1.516 ( -1.913 -2.307 -0.070) 2.998 1.553 ( -0.265 -0.823 -0.417) 0.960 1.947 ( 0.092 -0.645 19.781) 19.792 1.995 ( -0.405 1.016 -20.327) 20.357 2.652 ( 0.355 0.078 0.258) 0.446 2.658 ( 0.450 0.278 0.562) 0.772 3.994 ( 0.096 -0.234 4.115) 4.122 4.004 ( -0.043 0.136 -3.962) 3.965 11.210 ( 0.184 0.147 0.316) 0.394 11.216 ( 0.298 0.372 -0.518) 0.704 13.470 ( 4.928 -2.910 -2.756) 6.352 13.690 ( 3.500 7.349 4.028) 9.082 14.171 ( -1.900 -11.446 15.446) 19.318 14.617 ( -7.253 6.991 -13.930) 17.191 ======================= Grid point 57 (38/107) ======================= q-point: ( 0.44 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 0.585 0.000 2.943) 3.000 0.749 ( -1.446 0.000 2.186) 2.621 1.129 ( -0.733 0.000 10.840) 10.865 1.464 ( 0.475 -0.000 -4.681) 4.705 1.529 ( -0.147 0.000 16.943) 16.943 1.571 ( 0.933 -0.000 -6.502) 6.569 1.619 ( 0.218 -0.000 -5.101) 5.106 2.362 ( -0.704 -0.000 -18.140) 18.154 2.643 ( 0.121 0.000 2.919) 2.922 2.648 ( 0.549 0.000 2.734) 2.789 3.905 ( 0.038 0.000 5.138) 5.138 4.071 ( -0.079 -0.000 -2.932) 2.933 11.185 ( 0.152 0.000 3.801) 3.804 11.186 ( -0.121 0.000 3.476) 3.478 13.413 ( 6.921 0.000 32.775) 33.498 13.830 ( -5.911 -0.000 2.505) 6.420 13.989 ( 3.490 -0.000 -4.544) 5.730 14.602 ( -4.524 -0.000 -22.836) 23.280 ======================= Grid point 58 (39/107) ======================= q-point: ( 0.44 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -6.231 0.610 4.122) 7.496 0.629 ( -4.441 1.054 2.376) 5.146 1.216 ( 3.510 0.196 9.791) 10.403 1.531 ( 0.883 -0.451 2.496) 2.685 1.541 ( 0.751 0.244 12.671) 12.696 1.569 ( -0.408 -0.886 -6.545) 6.617 1.648 ( 1.742 0.016 -6.610) 6.836 2.348 ( -0.225 0.420 -18.255) 18.261 2.633 ( -0.236 -0.305 2.764) 2.790 2.652 ( -0.524 -0.303 2.263) 2.342 3.907 ( 0.061 -0.125 5.217) 5.219 4.069 ( -0.024 0.160 -3.067) 3.071 11.174 ( -0.472 -0.660 3.887) 3.970 11.189 ( -0.041 0.285 2.819) 2.834 13.517 ( -3.634 -2.932 7.909) 9.184 13.713 ( -0.866 -0.298 10.085) 10.127 14.137 ( 8.339 -1.894 5.906) 10.393 14.545 ( 0.319 4.113 -20.161) 20.579 ======================= Grid point 59 (40/107) ======================= q-point: ( 0.44 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( -0.000 4.977 1.459) 5.187 0.533 ( -0.000 0.035 -0.429) 0.431 1.295 ( 0.000 -0.484 8.786) 8.799 1.498 ( 0.000 -1.061 -0.149) 1.071 1.557 ( 0.000 -0.226 14.888) 14.890 1.568 ( -0.000 -0.124 -5.018) 5.020 1.704 ( -0.000 -0.206 -6.456) 6.459 2.362 ( -0.000 1.331 -17.814) 17.864 2.618 ( 0.000 -0.336 2.728) 2.749 2.622 ( 0.000 -0.529 2.435) 2.492 3.901 ( 0.000 -0.318 5.253) 5.263 4.074 ( -0.000 0.144 -3.036) 3.039 11.147 ( 0.000 0.176 3.933) 3.937 11.191 ( 0.000 -0.013 2.429) 2.429 13.406 ( 0.000 -1.206 9.604) 9.679 13.571 ( 0.000 -2.891 -3.364) 4.436 14.250 ( 0.000 -9.076 7.286) 11.639 14.736 ( -0.000 9.556 -13.257) 16.343 ======================= Grid point 60 (41/107) ======================= q-point: ( 0.44 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 3.425 0.792 1.543) 3.840 0.675 ( 3.695 0.851 -0.204) 3.797 1.225 ( -2.773 0.087 10.296) 10.663 1.487 ( 0.005 -0.672 4.465) 4.515 1.538 ( 0.073 -0.532 2.564) 2.620 1.564 ( -0.442 0.048 0.927) 1.028 1.635 ( -1.949 -0.031 -6.216) 6.514 2.385 ( -0.503 0.875 -17.981) 18.010 2.622 ( 0.376 -0.014 3.518) 3.538 2.633 ( 0.744 -0.403 2.779) 2.905 3.902 ( 0.177 -0.059 5.021) 5.024 4.073 ( -0.051 -0.021 -2.871) 2.871 11.174 ( 0.247 0.687 3.480) 3.555 11.191 ( 0.058 -0.158 3.218) 3.223 13.341 ( -0.489 -3.181 27.879) 28.064 13.718 ( 7.065 0.602 -4.275) 8.280 14.009 ( -1.922 -3.282 -1.720) 4.174 14.799 ( -5.813 5.031 -16.753) 18.432 ======================= Grid point 61 (42/107) ======================= q-point: ( 0.31 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -5.816 -0.000 3.243) 6.659 0.618 ( -4.433 -0.000 3.479) 5.635 0.916 ( 3.426 0.000 11.281) 11.789 1.071 ( -0.452 0.000 22.482) 22.486 1.634 ( 1.557 -0.000 -6.458) 6.643 1.759 ( 0.089 -0.000 -9.926) 9.926 1.794 ( 0.994 -0.000 -8.573) 8.630 2.552 ( 0.046 0.000 5.563) 5.563 2.573 ( 0.481 0.000 5.655) 5.675 2.704 ( -0.440 -0.000 -15.260) 15.266 3.786 ( -0.014 0.000 6.317) 6.317 4.123 ( 0.005 -0.000 -2.200) 2.200 11.086 ( 0.073 0.000 5.423) 5.423 11.105 ( 0.226 0.000 3.949) 3.956 12.890 ( 11.408 0.000 35.191) 36.994 13.680 ( -4.917 -0.000 -0.120) 4.919 14.106 ( 0.210 -0.000 -3.709) 3.714 14.936 ( -2.996 -0.000 -15.601) 15.886 ======================= Grid point 63 (43/107) ======================= q-point: ( 0.31 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 0.057 5.318 3.655) 6.453 0.570 ( 4.002 4.018 0.660) 5.709 1.074 ( -2.372 -0.329 10.448) 10.719 1.099 ( -0.187 0.567 20.386) 20.395 1.677 ( 0.190 -0.844 -8.639) 8.682 1.729 ( 0.089 -0.582 -9.860) 9.877 1.813 ( -1.345 -0.513 -5.542) 5.725 2.528 ( -0.012 -0.843 5.859) 5.919 2.539 ( 0.778 -0.819 5.188) 5.310 2.720 ( -0.033 0.911 -15.059) 15.087 3.784 ( 0.157 -0.084 6.033) 6.035 4.126 ( -0.055 -0.012 -2.028) 2.028 11.068 ( 0.166 0.440 3.702) 3.732 11.117 ( -0.165 -0.399 4.182) 4.204 12.969 ( -4.603 -12.445 29.843) 32.660 13.674 ( 2.022 2.879 -3.156) 4.726 14.178 ( -2.376 -0.745 -3.775) 4.522 15.000 ( -0.146 6.406 -12.270) 13.843 ======================= Grid point 64 (44/107) ======================= q-point: ( 0.31 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 2.155 2.857 4.494) 5.745 0.732 ( 1.638 -1.242 0.436) 2.102 0.942 ( -3.557 0.764 9.957) 10.601 1.087 ( -0.428 -0.045 20.785) 20.790 1.669 ( -1.735 -1.007 -6.562) 6.862 1.721 ( 0.807 0.245 -9.286) 9.324 1.752 ( 0.439 0.046 -8.893) 8.904 2.525 ( 0.369 0.317 6.321) 6.339 2.559 ( 0.881 -0.855 5.527) 5.662 2.726 ( -0.513 0.348 -15.060) 15.073 3.789 ( -0.034 0.033 6.033) 6.033 4.124 ( -0.014 -0.017 -2.046) 2.047 11.083 ( -0.101 0.368 5.014) 5.028 11.103 ( -0.038 -0.227 4.561) 4.567 12.683 ( 0.062 -2.693 31.533) 31.648 13.814 ( -2.337 5.495 0.445) 5.988 14.092 ( 1.787 -4.364 -5.318) 7.108 15.050 ( -2.747 2.370 -14.420) 14.870 ======================= Grid point 65 (45/107) ======================= q-point: ( 0.19 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( -7.887 -0.000 4.116) 8.896 0.405 ( -8.004 -0.000 3.940) 8.922 0.583 ( -2.254 0.000 21.181) 21.301 0.822 ( 5.588 0.000 6.746) 8.759 1.786 ( 2.933 0.000 -3.379) 4.474 1.974 ( -0.446 -0.000 -10.978) 10.987 1.990 ( -0.228 -0.000 -9.169) 9.172 2.404 ( -0.190 0.000 8.257) 8.260 2.430 ( 0.177 0.000 8.453) 8.455 2.977 ( -0.074 -0.000 -10.833) 10.833 3.650 ( -0.075 0.000 6.256) 6.257 4.162 ( 0.109 -0.000 -1.324) 1.328 10.980 ( -0.194 0.000 4.217) 4.221 11.040 ( 0.160 0.000 2.622) 2.627 12.392 ( 15.172 0.000 39.764) 42.560 13.666 ( -0.214 -0.000 -2.973) 2.980 14.181 ( -0.050 -0.000 -3.592) 3.592 15.108 ( -3.235 -0.000 -7.005) 7.716 ======================= Grid point 66 (46/107) ======================= q-point: ( 0.19 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( -0.000 8.244 2.339) 8.569 0.271 ( -0.000 8.008 6.160) 10.104 0.574 ( 0.000 3.534 23.539) 23.803 0.948 ( 0.000 -0.210 6.049) 6.052 1.864 ( 0.000 -1.043 -3.916) 4.053 1.956 ( -0.000 -0.415 -10.165) 10.174 1.962 ( -0.000 -0.113 -9.535) 9.535 2.395 ( 0.000 -0.501 8.514) 8.529 2.412 ( 0.000 -0.629 7.603) 7.629 2.983 ( -0.000 0.514 -11.015) 11.027 3.651 ( 0.000 0.185 6.247) 6.250 4.163 ( -0.000 -0.203 -1.213) 1.230 10.989 ( -0.000 1.347 2.887) 3.186 11.044 ( 0.000 -0.045 3.161) 3.162 12.821 ( 0.000 -38.639 46.398) 60.380 13.603 ( -0.000 4.195 0.018) 4.195 14.307 ( -0.000 1.051 -7.264) 7.340 15.085 ( -0.000 4.354 -6.614) 7.918 ======================= Grid point 67 (47/107) ======================= q-point: ( 0.19 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 1.908 4.872 5.799) 7.810 0.596 ( 2.128 3.527 11.820) 12.517 0.717 ( 2.432 2.815 7.542) 8.409 0.840 ( -4.362 0.596 6.135) 7.551 1.796 ( -1.932 0.391 -3.405) 3.934 1.937 ( -0.366 -1.251 -9.083) 9.176 1.967 ( 1.007 -0.892 -11.170) 11.251 2.370 ( -0.139 -0.904 8.746) 8.794 2.416 ( 0.796 -0.851 8.097) 8.181 2.998 ( -0.115 0.440 -10.947) 10.957 3.659 ( 0.005 0.219 5.917) 5.921 4.158 ( -0.023 -0.071 -1.151) 1.153 10.999 ( -0.578 0.359 2.522) 2.612 11.029 ( -0.272 -0.500 3.241) 3.291 12.189 ( -3.247 -4.485 28.540) 29.072 13.728 ( -1.313 5.727 -0.946) 5.952 14.251 ( -1.045 -0.631 -4.440) 4.605 15.219 ( 0.746 3.887 -7.482) 8.464 ======================= Grid point 68 (48/107) ======================= q-point: ( 0.19 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( 1.344 2.513 3.298) 4.359 0.633 ( -1.547 0.957 15.347) 15.454 0.658 ( -1.827 -1.299 11.107) 11.331 0.761 ( -2.471 -2.091 0.999) 3.388 1.734 ( -0.470 -0.520 -2.833) 2.918 1.943 ( 0.742 1.129 -10.131) 10.221 1.988 ( 0.632 -0.600 -11.041) 11.075 2.378 ( 0.484 0.937 8.567) 8.632 2.426 ( 0.478 -0.722 8.361) 8.405 2.990 ( -0.363 -0.058 -10.657) 10.663 3.657 ( -0.169 -0.019 5.940) 5.942 4.158 ( 0.040 0.023 -1.190) 1.191 10.985 ( -0.170 0.107 3.613) 3.619 11.025 ( 0.276 0.233 2.775) 2.799 12.121 ( 1.531 -0.245 22.739) 22.792 13.719 ( -3.670 3.351 0.800) 5.033 14.207 ( 0.839 -2.981 -2.795) 4.171 15.242 ( -2.121 0.224 -7.927) 8.209 ======================= Grid point 69 (49/107) ======================= q-point: ( 0.12 -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 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( -4.800 -0.000 -0.000) 4.800 0.359 ( -8.784 -0.000 -0.000) 8.784 0.403 ( -8.593 -0.000 -0.000) 8.593 0.748 ( 6.019 0.000 0.000) 6.019 1.821 ( 2.921 0.000 0.000) 2.921 2.141 ( -0.743 -0.000 -0.000) 0.743 2.167 ( -0.374 -0.000 -0.000) 0.374 2.240 ( -0.135 -0.000 -0.000) 0.135 2.281 ( 0.533 0.000 0.000) 0.533 3.105 ( 0.053 0.000 0.000) 0.053 3.569 ( -0.242 -0.000 -0.000) 0.242 4.176 ( 0.131 0.000 0.000) 0.131 10.931 ( -0.310 -0.000 -0.000) 0.310 11.011 ( 0.025 0.000 0.000) 0.025 11.866 ( 0.202 0.000 0.000) 0.202 13.699 ( 1.214 0.000 0.000) 1.214 14.226 ( 0.391 0.000 0.000) 0.391 15.180 ( -3.691 -0.000 -0.000) 3.691 ======================= Grid point 70 (50/107) ======================= q-point: ( 0.12 -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 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.173 ( -0.000 8.066 0.000) 8.066 0.214 ( -0.000 9.515 0.000) 9.515 0.230 ( -0.000 10.822 0.000) 10.822 0.881 ( 0.000 -0.163 -0.000) 0.163 1.899 ( 0.000 -0.443 -0.000) 0.443 2.109 ( 0.000 -0.177 -0.000) 0.177 2.138 ( 0.000 -1.281 -0.000) 1.281 2.228 ( 0.000 -0.622 -0.000) 0.622 2.287 ( 0.000 -0.570 -0.000) 0.570 3.114 ( -0.000 0.416 0.000) 0.416 3.570 ( -0.000 0.508 0.000) 0.508 4.176 ( 0.000 -0.262 -0.000) 0.262 10.958 ( -0.000 2.510 0.000) 2.510 11.008 ( 0.000 -0.304 -0.000) 0.304 11.853 ( 0.000 -1.325 -0.000) 1.325 13.604 ( -0.000 5.244 0.000) 5.244 14.423 ( 0.000 -1.840 -0.000) 1.840 15.153 ( -0.000 4.978 0.000) 4.978 ======================= Grid point 71 (51/107) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 1.402 6.414 0.000) 6.566 0.373 ( 0.833 5.150 0.000) 5.217 0.682 ( 4.026 3.773 0.000) 5.517 0.776 ( -4.012 1.372 -0.000) 4.240 1.829 ( -2.330 0.216 -0.000) 2.340 2.094 ( 0.071 -0.917 -0.000) 0.919 2.153 ( 1.509 -1.043 0.000) 1.835 2.211 ( -0.003 -0.750 -0.000) 0.750 2.267 ( 0.170 -0.962 -0.000) 0.977 3.128 ( -0.163 0.184 -0.000) 0.245 3.582 ( -0.044 0.396 0.000) 0.399 4.170 ( -0.012 -0.105 -0.000) 0.106 10.972 ( -1.031 0.415 -0.000) 1.111 10.993 ( -0.133 -0.543 -0.000) 0.559 11.855 ( 0.699 0.205 0.000) 0.729 13.739 ( -2.158 6.211 -0.000) 6.575 14.302 ( -1.825 -0.847 -0.000) 2.012 15.298 ( 0.972 3.552 0.000) 3.682 ======================= Grid point 72 (52/107) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( -2.688 -0.493 -0.000) 2.733 0.488 ( 4.816 0.773 0.000) 4.878 0.568 ( -5.411 2.383 -0.000) 5.912 0.757 ( -2.763 -3.255 -0.000) 4.270 1.763 ( -0.332 -0.303 -0.000) 0.449 2.114 ( 0.521 1.411 0.000) 1.504 2.179 ( 0.647 -0.904 0.000) 1.112 2.220 ( 0.432 0.786 0.000) 0.896 2.266 ( 0.489 -0.606 0.000) 0.779 3.116 ( -0.318 -0.112 -0.000) 0.338 3.581 ( -0.213 0.009 -0.000) 0.213 4.171 ( 0.061 0.039 0.000) 0.072 10.945 ( -0.263 0.016 -0.000) 0.263 10.996 ( 0.331 0.437 0.000) 0.548 11.869 ( -0.112 -0.327 -0.000) 0.346 13.711 ( -3.653 3.496 -0.000) 5.056 14.238 ( 0.782 -2.903 -0.000) 3.007 15.324 ( -1.968 0.059 -0.000) 1.969 ======================= Grid point 77 (53/107) ======================= q-point: (-0.12 -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 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( -0.000 -0.000 -4.973) 4.973 0.341 ( -0.000 -0.000 -8.546) 8.546 1.051 ( -0.000 -0.000 -24.674) 24.674 1.114 ( -0.000 -0.000 -9.225) 9.225 1.730 ( 0.000 0.000 10.225) 10.225 1.755 ( 0.000 0.000 9.477) 9.477 1.798 ( 0.000 0.000 5.038) 5.038 2.542 ( -0.000 -0.000 -5.586) 5.586 2.559 ( -0.000 -0.000 -5.423) 5.423 2.695 ( 0.000 0.000 15.557) 15.557 3.790 ( -0.000 -0.000 -6.553) 6.553 4.126 ( 0.000 0.000 2.423) 2.423 11.080 ( -0.000 -0.000 -5.570) 5.570 11.116 ( -0.000 -0.000 -3.742) 3.742 13.520 ( 0.000 0.000 7.827) 7.827 13.596 ( -0.000 -0.000 -2.956) 2.956 14.352 ( -0.000 -0.000 -7.180) 7.180 14.839 ( 0.000 0.000 13.013) 13.013 ======================= Grid point 78 (54/107) ======================= q-point: (-0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 5.878 -0.459 -6.154) 8.523 0.579 ( 5.904 4.085 -2.374) 7.562 1.004 ( -4.386 0.117 -10.333) 11.226 1.075 ( 0.079 1.011 -22.278) 22.301 1.676 ( -1.716 -0.127 6.984) 7.193 1.752 ( 0.612 -0.281 10.233) 10.255 1.796 ( -0.981 -0.848 7.453) 7.565 2.543 ( -0.051 -0.586 -5.742) 5.773 2.571 ( 0.560 -0.451 -5.342) 5.390 2.704 ( 0.105 0.505 15.435) 15.444 3.787 ( -0.030 0.020 -6.291) 6.291 4.124 ( -0.057 0.028 2.195) 2.196 11.077 ( 0.259 -0.539 -4.923) 4.959 11.114 ( -0.323 0.161 -4.026) 4.042 13.062 ( -11.743 -8.842 -32.347) 35.531 13.631 ( 1.668 2.832 0.545) 3.332 14.135 ( -0.883 1.274 3.364) 3.704 14.911 ( 1.491 2.565 14.585) 14.883 ======================= Grid point 79 (55/107) ======================= q-point: (-0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 0.000 0.000 -4.975) 4.975 0.768 ( 0.000 0.000 0.579) 0.579 0.878 ( 0.000 0.000 -12.250) 12.250 1.081 ( 0.000 0.000 -21.378) 21.378 1.664 ( -0.000 -0.000 4.959) 4.959 1.722 ( 0.000 0.000 9.430) 9.430 1.762 ( 0.000 0.000 10.715) 10.715 2.525 ( 0.000 0.000 -6.429) 6.429 2.581 ( 0.000 0.000 -5.538) 5.538 2.715 ( 0.000 0.000 15.355) 15.355 3.787 ( 0.000 0.000 -6.138) 6.138 4.124 ( 0.000 0.000 2.064) 2.064 11.079 ( 0.000 0.000 -5.285) 5.285 11.106 ( 0.000 0.000 -4.680) 4.680 12.722 ( 0.000 0.000 -32.587) 32.587 13.711 ( 0.000 0.000 -2.608) 2.608 14.168 ( 0.000 0.000 4.755) 4.755 14.988 ( 0.000 0.000 15.887) 15.887 ======================= Grid point 82 (56/107) ======================= q-point: (-0.25 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 6.337 0.000 -4.118) 7.558 0.534 ( 3.196 -0.000 -5.708) 6.541 1.284 ( -2.797 -0.000 -9.490) 9.893 1.545 ( -0.286 -0.000 -22.157) 22.159 1.566 ( 0.832 0.000 5.771) 5.831 1.569 ( -1.105 0.000 6.771) 6.861 1.663 ( -0.741 0.000 6.719) 6.759 2.341 ( 0.062 0.000 18.354) 18.354 2.630 ( 0.267 -0.000 -2.605) 2.619 2.646 ( 0.499 -0.000 -2.224) 2.279 3.912 ( -0.114 -0.000 -5.217) 5.218 4.067 ( 0.018 0.000 3.244) 3.244 11.181 ( 0.204 -0.000 -3.581) 3.587 11.183 ( -0.030 -0.000 -2.524) 2.524 13.435 ( 4.194 0.000 2.806) 5.046 13.704 ( 1.857 -0.000 -7.293) 7.526 14.413 ( -11.517 -0.000 -12.412) 16.932 14.487 ( 0.170 0.000 21.311) 21.312 ======================= Grid point 83 (57/107) ======================= q-point: (-0.25 -0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 4.210 -0.839 -4.488) 6.210 0.714 ( 3.627 1.022 -1.341) 4.000 1.152 ( -2.520 0.338 -10.771) 11.067 1.503 ( -1.347 1.145 5.105) 5.402 1.532 ( -0.344 -0.013 -19.432) 19.436 1.576 ( 0.123 -0.740 7.045) 7.085 1.614 ( -1.426 -1.219 6.395) 6.664 2.354 ( 0.358 0.322 18.251) 18.258 2.636 ( 0.032 -0.384 -3.079) 3.103 2.659 ( 0.144 0.086 -2.310) 2.316 3.906 ( -0.051 -0.032 -5.198) 5.198 4.070 ( 0.056 0.091 2.980) 2.982 11.182 ( 0.289 -0.291 -3.977) 3.998 11.190 ( 0.054 0.360 -3.218) 3.238 13.521 ( -4.347 -4.497 -27.619) 28.319 13.731 ( 2.808 2.111 -5.619) 6.627 14.049 ( -1.381 0.519 3.636) 3.924 14.550 ( 1.031 1.736 22.314) 22.405 ======================= Grid point 84 (58/107) ======================= q-point: (-0.25 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -3.420 -0.164 -4.853) 5.939 0.733 ( -3.159 -0.627 -0.093) 3.222 1.160 ( 2.664 -0.397 -11.086) 11.408 1.523 ( -0.519 0.643 -10.417) 10.450 1.535 ( 0.347 -0.586 -1.934) 2.051 1.555 ( 0.215 0.484 5.319) 5.345 1.591 ( 2.172 0.453 6.648) 7.008 2.363 ( 0.003 -0.498 18.271) 18.278 2.629 ( -0.119 0.172 -3.541) 3.547 2.657 ( -0.519 0.281 -2.330) 2.403 3.905 ( -0.021 0.044 -5.137) 5.137 4.072 ( 0.018 -0.058 2.932) 2.933 11.178 ( -0.481 0.068 -4.076) 4.105 11.195 ( -0.127 -0.048 -3.360) 3.363 13.423 ( 0.902 4.124 -29.149) 29.453 13.775 ( -1.622 -2.095 -4.331) 5.077 14.040 ( -0.176 1.513 5.097) 5.319 14.609 ( 2.330 -3.421 21.101) 21.503 ======================= Grid point 86 (59/107) ======================= q-point: (-0.38 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 6.152 0.000 -1.328) 6.294 0.681 ( 3.712 0.000 -1.506) 4.006 1.390 ( -3.007 -0.000 -6.715) 7.357 1.420 ( -2.803 0.000 6.784) 7.340 1.494 ( 0.126 0.000 3.584) 3.586 1.537 ( -0.233 -0.000 -2.147) 2.160 1.944 ( 0.293 0.000 19.867) 19.869 1.993 ( -0.790 -0.000 -20.611) 20.626 2.661 ( 0.415 0.000 0.328) 0.529 2.670 ( 0.405 0.000 0.709) 0.817 3.994 ( 0.175 0.000 3.967) 3.971 4.004 ( -0.097 -0.000 -3.896) 3.897 11.215 ( 0.204 0.000 -0.129) 0.242 11.226 ( 0.230 0.000 -0.019) 0.230 13.575 ( 8.033 0.000 -2.501) 8.413 13.904 ( 3.296 0.000 -3.817) 5.043 13.973 ( 0.434 0.000 27.216) 27.220 14.479 ( -12.538 -0.000 -19.017) 22.778 ======================= Grid point 87 (60/107) ======================= q-point: ( 0.62 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -0.603 -0.170 -1.248) 1.397 0.764 ( 0.603 -0.170 1.248) 1.397 1.339 ( 0.523 1.035 -8.472) 8.551 1.339 ( -0.523 1.035 8.472) 8.551 1.496 ( -0.641 -1.045 -0.713) 1.418 1.496 ( 0.641 -1.045 0.713) 1.418 1.961 ( -0.436 -0.079 -20.159) 20.164 1.961 ( 0.436 -0.079 20.159) 20.164 2.676 ( 0.077 0.095 -0.573) 0.586 2.676 ( -0.077 0.095 0.573) 0.586 4.000 ( -0.076 0.022 -3.967) 3.968 4.000 ( 0.076 0.022 3.967) 3.968 11.229 ( -0.161 0.215 -0.205) 0.337 11.229 ( 0.161 0.215 0.205) 0.337 13.902 ( 3.395 0.636 -5.056) 6.123 13.902 ( -3.395 0.636 5.056) 6.123 14.057 ( -3.713 -0.595 -28.199) 28.448 14.057 ( 3.713 -0.595 28.199) 28.448 ======================= Grid point 89 (61/107) ======================= q-point: ( 0.62 -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 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -4.781 -0.897 -1.531) 5.100 0.633 ( -4.781 0.897 1.531) 5.100 1.400 ( 1.140 -1.018 -6.279) 6.462 1.400 ( 1.140 1.018 6.279) 6.462 1.519 ( 1.803 -0.647 -2.864) 3.446 1.519 ( 1.803 0.647 2.864) 3.446 1.965 ( 0.179 0.870 -19.973) 19.993 1.965 ( 0.179 -0.870 19.973) 19.993 2.663 ( -0.583 -0.162 -0.416) 0.734 2.663 ( -0.583 0.162 0.416) 0.734 4.000 ( -0.025 0.176 -4.048) 4.052 4.000 ( -0.025 -0.176 4.048) 4.052 11.218 ( -0.516 0.122 -0.749) 0.918 11.218 ( -0.516 -0.122 0.749) 0.918 13.673 ( -6.832 -3.880 -5.095) 9.364 13.673 ( -6.832 3.880 5.095) 9.364 14.293 ( 7.190 6.833 -16.747) 19.464 14.293 ( 7.190 -6.833 16.747) 19.464 ======================= Grid point 91 (62/107) ======================= q-point: (-0.38 -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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 0.000 -2.201 -3.559) 4.184 0.566 ( -0.000 1.902 -1.046) 2.171 1.443 ( -0.000 1.711 -2.200) 2.787 1.446 ( -0.000 1.856 4.025) 4.432 1.546 ( 0.000 -1.783 -5.175) 5.473 1.547 ( 0.000 -1.755 4.677) 4.996 1.946 ( 0.000 -0.707 19.777) 19.789 1.999 ( -0.000 1.128 -20.302) 20.333 2.648 ( -0.000 0.134 0.309) 0.337 2.653 ( -0.000 0.307 0.504) 0.590 3.992 ( 0.000 -0.261 4.170) 4.178 4.004 ( -0.000 0.165 -3.965) 3.968 11.208 ( -0.000 0.235 0.441) 0.500 11.212 ( -0.000 0.433 -0.697) 0.821 13.418 ( 0.000 -3.165 -2.522) 4.047 13.653 ( -0.000 7.875 3.062) 8.449 14.191 ( 0.000 -12.676 15.193) 19.787 14.694 ( -0.000 8.008 -12.167) 14.566 ======================= Grid point 92 (63/107) ======================= q-point: ( 0.50 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 3.260 0.000 1.992) 3.820 0.740 ( 2.005 0.000 1.550) 2.535 1.168 ( -2.754 0.000 10.573) 10.926 1.466 ( -0.499 0.000 0.727) 0.882 1.542 ( -1.084 0.000 11.407) 11.459 1.549 ( 1.091 -0.000 -6.205) 6.300 1.621 ( -0.424 -0.000 -4.945) 4.963 2.378 ( -0.863 -0.000 -18.042) 18.063 2.636 ( 0.629 0.000 3.025) 3.090 2.637 ( 0.402 0.000 3.155) 3.180 3.904 ( 0.090 0.000 5.017) 5.018 4.072 ( -0.047 -0.000 -2.880) 2.880 11.183 ( 0.026 0.000 3.511) 3.511 11.188 ( -0.048 0.000 3.543) 3.544 13.320 ( 2.458 0.000 31.865) 31.959 13.884 ( 6.811 0.000 -5.345) 8.658 13.924 ( -3.362 -0.000 0.996) 3.506 14.715 ( -6.599 -0.000 -20.740) 21.765 ======================= Grid point 95 (64/107) ======================= q-point: ( 0.50 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 1.944 0.051 -1.330) 2.356 0.606 ( 2.819 2.137 -0.500) 3.572 1.271 ( -1.657 -0.038 9.864) 10.002 1.488 ( -0.067 0.118 3.992) 3.994 1.540 ( -0.165 -1.073 8.029) 8.102 1.568 ( -0.075 0.197 -2.743) 2.751 1.671 ( -1.382 -0.886 -6.458) 6.663 2.393 ( -0.294 1.317 -17.774) 17.825 2.615 ( 0.268 -0.135 3.341) 3.355 2.620 ( 0.525 -0.255 2.954) 3.011 3.898 ( 0.179 -0.098 5.059) 5.063 4.074 ( -0.041 -0.035 -2.860) 2.861 11.171 ( 0.126 1.210 3.225) 3.447 11.190 ( 0.053 -0.086 2.914) 2.916 13.358 ( -1.040 -2.235 24.321) 24.445 13.583 ( 5.527 -0.754 -5.864) 8.093 14.046 ( -1.497 -5.895 -2.082) 6.429 14.901 ( -3.829 7.067 -12.927) 15.222 ======================= Grid point 96 (65/107) ======================= q-point: ( 0.38 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 0.460 0.000 3.060) 3.095 0.695 ( -2.076 -0.000 2.614) 3.338 0.895 ( -1.552 0.000 11.018) 11.126 1.079 ( -0.376 0.000 21.645) 21.649 1.624 ( -0.638 -0.000 -6.672) 6.703 1.748 ( 0.962 -0.000 -9.947) 9.994 1.772 ( 1.059 -0.000 -8.467) 8.533 2.547 ( 0.417 0.000 5.655) 5.671 2.559 ( 0.787 0.000 5.797) 5.850 2.716 ( -0.665 -0.000 -15.093) 15.108 3.787 ( -0.110 0.000 6.169) 6.170 4.123 ( -0.008 -0.000 -2.114) 2.114 11.085 ( -0.023 0.000 5.293) 5.293 11.101 ( 0.140 0.000 4.201) 4.203 12.720 ( 5.649 0.000 32.818) 33.301 13.790 ( -5.866 -0.000 1.359) 6.022 14.083 ( 2.370 -0.000 -4.371) 4.972 15.003 ( -3.598 -0.000 -15.519) 15.930 ======================= Grid point 98 (66/107) ======================= q-point: ( 0.38 -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 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -0.000 6.703 1.395) 6.846 0.518 ( -0.000 4.287 1.893) 4.687 1.099 ( 0.000 0.727 21.673) 21.685 1.101 ( 0.000 -0.717 9.186) 9.214 1.674 ( -0.000 -1.120 -8.974) 9.044 1.729 ( -0.000 -0.541 -9.651) 9.666 1.827 ( -0.000 -0.347 -5.282) 5.294 2.528 ( 0.000 -0.876 5.013) 5.089 2.530 ( 0.000 -0.789 5.856) 5.909 2.720 ( -0.000 0.934 -14.931) 14.960 3.783 ( 0.000 -0.129 6.046) 6.047 4.126 ( -0.000 -0.022 -2.021) 2.021 11.066 ( 0.000 0.527 3.432) 3.472 11.119 ( 0.000 -0.443 4.115) 4.138 13.020 ( 0.000 -14.048 28.002) 31.329 13.649 ( -0.000 2.066 -3.995) 4.498 14.209 ( 0.000 -1.153 -2.961) 3.178 15.002 ( -0.000 6.949 -11.716) 13.622 ======================= Grid point 99 (67/107) ======================= q-point: ( 0.38 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.916 3.940 2.912) 4.984 0.686 ( 2.685 -0.071 -0.684) 2.772 1.012 ( -3.122 0.142 9.582) 10.079 1.095 ( -0.314 -0.242 20.112) 20.116 1.682 ( 0.581 0.221 -8.622) 8.645 1.719 ( -0.372 -0.721 -9.303) 9.338 1.760 ( -1.348 -0.552 -6.042) 6.215 2.519 ( 0.296 -0.082 6.410) 6.417 2.539 ( 0.985 -0.812 5.582) 5.726 2.735 ( -0.345 0.597 -14.877) 14.893 3.788 ( 0.129 0.037 5.916) 5.918 4.124 ( -0.031 -0.038 -2.020) 2.020 11.086 ( -0.144 0.800 4.586) 4.658 11.105 ( -0.155 -0.307 4.592) 4.605 12.707 ( -2.184 -4.949 31.278) 31.742 13.811 ( 2.789 4.775 -4.303) 7.007 14.091 ( -2.014 -3.480 -5.253) 6.615 15.103 ( -2.366 4.137 -12.150) 13.051 ======================= Grid point 100 (68/107) ======================= q-point: ( 0.25 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -5.843 0.000 7.597) 9.584 0.559 ( -6.636 -0.000 2.177) 6.984 0.629 ( -2.089 0.000 15.611) 15.750 0.704 ( 5.286 0.000 8.207) 9.762 1.737 ( 1.617 -0.000 -3.299) 3.674 1.978 ( 0.139 -0.000 -10.833) 10.834 1.986 ( 0.549 -0.000 -9.674) 9.689 2.405 ( 0.125 0.000 8.298) 8.299 2.423 ( 0.553 0.000 8.565) 8.583 2.981 ( -0.322 -0.000 -10.699) 10.704 3.652 ( -0.180 0.000 6.057) 6.060 4.160 ( 0.088 -0.000 -1.273) 1.276 10.983 ( -0.126 0.000 4.004) 4.006 11.035 ( 0.280 0.000 2.477) 2.492 12.195 ( 5.911 0.000 28.633) 29.237 13.690 ( -2.416 -0.000 -0.561) 2.480 14.180 ( 0.321 -0.000 -3.045) 3.062 15.178 ( -3.515 -0.000 -7.679) 8.445 ======================= Grid point 102 (69/107) ======================= q-point: ( 0.25 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( -2.919 8.295 3.731) 9.553 0.537 ( 3.802 6.278 4.547) 8.634 0.674 ( 1.528 3.562 15.995) 16.458 0.911 ( -2.492 -0.464 6.029) 6.540 1.829 ( -1.209 -0.263 -4.608) 4.771 1.944 ( -0.278 -1.274 -8.209) 8.312 1.950 ( 0.596 -0.849 -10.624) 10.674 2.373 ( -0.139 -1.132 8.839) 8.912 2.400 ( 0.678 -1.085 7.809) 7.913 2.997 ( 0.150 0.427 -10.860) 10.869 3.658 ( 0.101 0.232 5.795) 5.801 4.159 ( -0.026 -0.094 -1.120) 1.124 11.010 ( -0.442 0.551 1.820) 1.953 11.034 ( -0.142 -0.679 3.392) 3.462 12.264 ( -3.640 -9.022 33.818) 35.190 13.735 ( 0.554 6.223 -2.353) 6.676 14.289 ( -2.316 0.153 -5.453) 5.926 15.206 ( 0.530 5.071 -7.040) 8.693 ======================= Grid point 103 (70/107) ======================= q-point: ( 0.25 -0.12 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 1.892 3.511 5.196) 6.551 0.654 ( -0.389 0.954 14.422) 14.458 0.715 ( -2.205 -1.634 6.776) 7.311 0.810 ( -2.624 1.059 2.093) 3.519 1.760 ( -1.980 -0.188 -2.643) 3.308 1.928 ( 0.691 0.470 -10.312) 10.346 1.969 ( 1.160 -0.940 -11.052) 11.152 2.368 ( 0.491 0.506 8.634) 8.663 2.412 ( 0.882 -1.008 8.341) 8.448 2.999 ( -0.397 0.132 -10.598) 10.606 3.661 ( -0.155 0.081 5.863) 5.866 4.157 ( 0.014 0.005 -1.162) 1.162 10.992 ( -0.465 0.120 3.405) 3.438 11.021 ( 0.182 -0.050 2.977) 2.983 12.108 ( -0.101 -1.110 21.588) 21.617 13.811 ( -5.000 6.521 -0.082) 8.218 14.186 ( 0.894 -4.241 -3.412) 5.516 15.277 ( -1.344 1.655 -7.328) 7.632 ======================= Grid point 104 (71/107) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( -4.399 -0.000 -0.000) 4.399 0.531 ( -8.106 -0.000 -0.000) 8.106 0.551 ( -5.877 -0.000 -0.000) 5.877 0.615 ( 6.806 0.000 0.000) 6.806 1.771 ( 1.705 0.000 0.000) 1.705 2.150 ( -0.092 -0.000 -0.000) 0.092 2.169 ( 0.242 0.000 0.000) 0.242 2.241 ( 0.107 0.000 0.000) 0.107 2.268 ( 0.715 0.000 0.000) 0.715 3.107 ( -0.241 -0.000 -0.000) 0.241 3.575 ( -0.296 -0.000 -0.000) 0.296 4.174 ( 0.130 0.000 0.000) 0.130 10.938 ( -0.381 -0.000 -0.000) 0.381 11.009 ( 0.219 0.000 0.000) 0.219 11.863 ( 0.076 0.000 0.000) 0.076 13.697 ( -1.319 -0.000 -0.000) 1.319 14.215 ( 0.731 0.000 0.000) 0.731 15.257 ( -3.753 -0.000 -0.000) 3.753 ======================= Grid point 106 (72/107) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( -4.972 10.213 -0.000) 11.359 0.357 ( 0.618 7.040 0.000) 7.067 0.577 ( 5.941 7.315 0.000) 9.424 0.845 ( -2.481 -0.359 -0.000) 2.507 1.871 ( -1.633 -0.150 -0.000) 1.640 2.095 ( -0.124 -1.105 -0.000) 1.112 2.123 ( 1.350 -1.181 0.000) 1.793 2.211 ( 0.043 -0.902 -0.000) 0.903 2.265 ( 0.077 -1.352 -0.000) 1.354 3.126 ( 0.335 0.018 0.000) 0.335 3.583 ( -0.032 0.524 0.000) 0.525 4.171 ( -0.011 -0.132 -0.000) 0.132 10.990 ( -0.623 0.092 -0.000) 0.630 10.996 ( -0.198 -0.262 -0.000) 0.329 11.843 ( 0.495 0.268 0.000) 0.563 13.761 ( -0.002 7.444 0.000) 7.444 14.354 ( -2.956 -0.536 -0.000) 3.004 15.280 ( 0.688 4.646 0.000) 4.697 ======================= Grid point 107 (73/107) ======================= q-point: ( 0.19 -0.19 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 1.688 3.036 0.000) 3.474 0.435 ( -2.038 1.471 -0.000) 2.514 0.664 ( -3.309 0.262 -0.000) 3.319 0.798 ( -1.603 0.145 -0.000) 1.609 1.787 ( -1.943 -0.083 -0.000) 1.945 2.101 ( 0.761 0.877 0.000) 1.161 2.158 ( 1.412 -1.237 0.000) 1.878 2.210 ( 0.474 0.401 0.000) 0.621 2.254 ( 0.642 -0.973 0.000) 1.166 3.124 ( -0.358 -0.004 -0.000) 0.358 3.585 ( -0.208 0.142 -0.000) 0.252 4.170 ( 0.024 0.014 0.000) 0.027 10.954 ( -0.594 -0.075 -0.000) 0.598 10.988 ( 0.372 0.072 0.000) 0.378 11.869 ( 0.033 0.023 0.000) 0.040 13.813 ( -5.980 6.808 -0.000) 9.062 14.224 ( 0.375 -4.115 -0.000) 4.132 15.353 ( -0.904 1.312 -0.000) 1.593 ======================= Grid point 116 (74/107) ======================= q-point: (-0.19 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( -0.000 -0.000 -4.958) 4.958 0.500 ( -0.000 -0.000 -6.240) 6.240 1.314 ( -0.000 -0.000 -9.653) 9.653 1.548 ( -0.000 -0.000 -22.362) 22.362 1.556 ( 0.000 0.000 5.963) 5.963 1.580 ( 0.000 0.000 7.003) 7.003 1.672 ( 0.000 0.000 6.475) 6.475 2.341 ( 0.000 0.000 18.385) 18.385 2.627 ( -0.000 -0.000 -2.602) 2.602 2.640 ( -0.000 -0.000 -2.316) 2.316 3.913 ( -0.000 -0.000 -5.204) 5.204 4.066 ( 0.000 0.000 3.305) 3.305 11.179 ( -0.000 -0.000 -3.558) 3.558 11.183 ( -0.000 -0.000 -2.420) 2.420 13.391 ( 0.000 0.000 3.757) 3.757 13.681 ( -0.000 -0.000 -5.167) 5.167 14.486 ( 0.000 0.000 20.877) 20.877 14.541 ( -0.000 -0.000 -10.848) 10.848 ======================= Grid point 118 (75/107) ======================= q-point: (-0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 0.000 0.000 -4.897) 4.897 0.767 ( 0.000 0.000 -0.345) 0.345 1.130 ( 0.000 0.000 -11.664) 11.664 1.527 ( 0.000 0.000 -21.054) 21.054 1.535 ( 0.000 0.000 7.218) 7.218 1.549 ( 0.000 0.000 6.582) 6.582 1.568 ( 0.000 0.000 7.400) 7.400 2.363 ( 0.000 0.000 18.309) 18.309 2.631 ( 0.000 0.000 -3.669) 3.669 2.662 ( 0.000 0.000 -2.295) 2.295 3.905 ( 0.000 0.000 -5.146) 5.146 4.072 ( 0.000 0.000 2.923) 2.923 11.182 ( 0.000 0.000 -4.101) 4.101 11.197 ( 0.000 0.000 -3.538) 3.538 13.410 ( 0.000 0.000 -32.472) 32.472 13.789 ( 0.000 0.000 -4.895) 4.895 14.051 ( 0.000 0.000 6.388) 6.388 14.583 ( 0.000 0.000 22.807) 22.807 ======================= Grid point 121 (76/107) ======================= q-point: (-0.31 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 4.763 0.000 -3.261) 5.772 0.614 ( 2.556 0.000 -2.007) 3.250 1.451 ( -2.908 -0.000 -5.475) 6.200 1.466 ( -1.643 0.000 5.324) 5.572 1.493 ( -0.020 0.000 5.591) 5.591 1.531 ( 0.825 -0.000 -3.559) 3.653 1.940 ( 0.152 0.000 19.985) 19.985 2.007 ( -0.529 -0.000 -20.759) 20.765 2.653 ( 0.291 0.000 0.400) 0.495 2.661 ( 0.400 0.000 0.717) 0.821 3.991 ( 0.126 0.000 4.056) 4.058 4.005 ( -0.073 -0.000 -3.837) 3.837 11.212 ( 0.075 -0.000 -0.217) 0.230 11.221 ( 0.207 0.000 -0.119) 0.239 13.436 ( 5.232 0.000 -2.868) 5.966 13.838 ( 2.729 -0.000 -6.149) 6.727 13.974 ( -0.363 0.000 27.515) 27.518 14.699 ( -8.389 -0.000 -14.403) 16.668 ======================= Grid point 123 (77/107) ======================= q-point: ( 0.69 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -3.587 0.067 -1.600) 3.928 0.722 ( -3.587 -0.067 1.600) 3.928 1.372 ( 1.432 -0.691 -8.915) 9.056 1.372 ( 1.432 0.691 8.915) 9.056 1.489 ( 0.984 -0.804 -0.990) 1.610 1.489 ( 0.984 0.804 0.990) 1.610 1.962 ( 0.126 0.443 -20.183) 20.188 1.962 ( 0.126 -0.443 20.183) 20.188 2.673 ( -0.367 -0.103 -0.681) 0.780 2.673 ( -0.367 0.103 0.681) 0.780 4.000 ( -0.010 0.081 -3.998) 3.999 4.000 ( -0.010 -0.081 3.998) 3.999 11.228 ( -0.394 0.133 -0.464) 0.624 11.228 ( -0.394 -0.133 0.464) 0.624 13.815 ( -6.818 -2.723 -6.159) 9.583 13.815 ( -6.818 2.723 6.159) 9.583 14.145 ( 7.008 3.397 -20.690) 22.107 14.145 ( 7.008 -3.397 20.690) 22.107 ======================= Grid point 126 (78/107) ======================= q-point: (-0.44 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 3.820 0.000 -0.193) 3.825 0.686 ( 2.997 0.000 0.630) 3.063 1.226 ( -2.720 0.000 10.457) 10.805 1.481 ( -0.882 0.000 8.291) 8.338 1.530 ( 0.811 -0.000 -5.586) 5.645 1.563 ( -0.757 0.000 5.148) 5.204 1.637 ( -1.126 -0.000 -5.918) 6.025 2.395 ( -0.819 -0.000 -17.905) 17.924 2.623 ( 0.566 0.000 3.240) 3.289 2.627 ( 0.539 0.000 3.350) 3.394 3.901 ( 0.198 0.000 4.947) 4.951 4.073 ( -0.038 -0.000 -2.833) 2.833 11.184 ( -0.153 0.000 3.037) 3.041 11.189 ( 0.002 0.000 3.356) 3.356 13.304 ( -0.616 0.000 30.527) 30.534 13.728 ( 8.140 0.000 -5.831) 10.013 13.966 ( -0.921 -0.000 -2.876) 3.020 14.859 ( -7.204 -0.000 -16.637) 18.130 ======================= Grid point 129 (79/107) ======================= q-point: ( 0.56 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.000 -0.899 -3.252) 3.375 0.574 ( -0.000 3.290 -0.089) 3.291 1.288 ( 0.000 -0.090 9.689) 9.690 1.489 ( 0.000 0.319 3.645) 3.659 1.542 ( 0.000 -1.143 11.434) 11.491 1.569 ( -0.000 0.139 -5.281) 5.283 1.686 ( -0.000 -1.147 -6.543) 6.643 2.396 ( -0.000 1.505 -17.676) 17.740 2.613 ( 0.000 -0.269 2.983) 2.995 2.613 ( 0.000 -0.099 3.286) 3.287 3.896 ( 0.000 -0.113 5.094) 5.095 4.075 ( -0.000 -0.042 -2.858) 2.859 11.169 ( -0.000 1.433 3.113) 3.427 11.189 ( 0.000 -0.063 2.801) 2.802 13.373 ( 0.000 -1.231 23.512) 23.545 13.521 ( 0.000 -1.563 -7.104) 7.274 14.062 ( 0.000 -7.413 -2.302) 7.762 14.941 ( -0.000 7.907 -11.354) 13.835 ======================= Grid point 130 (80/107) ======================= q-point: ( 0.44 -0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 1.614 0.000 3.040) 3.441 0.703 ( 1.010 0.000 1.748) 2.019 0.952 ( -3.336 0.000 9.351) 9.928 1.086 ( -0.308 0.000 20.644) 20.646 1.656 ( -2.180 -0.000 -7.096) 7.423 1.722 ( 1.450 -0.000 -9.855) 9.961 1.756 ( 0.480 -0.000 -7.661) 7.676 2.535 ( 0.673 0.000 5.875) 5.914 2.543 ( 0.842 0.000 5.917) 5.977 2.730 ( -0.687 -0.000 -14.911) 14.927 3.789 ( -0.051 0.000 6.013) 6.014 4.123 ( -0.004 -0.000 -2.063) 2.063 11.089 ( -0.341 0.000 5.073) 5.084 11.100 ( 0.020 0.000 4.467) 4.467 12.652 ( 1.410 0.000 31.041) 31.073 13.913 ( -6.170 -0.000 0.150) 6.172 14.006 ( 5.215 0.000 -5.869) 7.851 15.078 ( -3.809 -0.000 -14.030) 14.538 ======================= Grid point 133 (81/107) ======================= q-point: ( 0.44 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.905 4.234 0.342) 4.343 0.630 ( 2.668 1.408 -1.722) 3.473 1.063 ( -1.792 -0.560 9.756) 9.935 1.099 ( -0.103 -0.419 19.801) 19.806 1.668 ( 0.559 0.090 -8.963) 8.981 1.723 ( -0.084 -0.123 -9.210) 9.212 1.792 ( -1.366 -1.200 -5.044) 5.362 2.514 ( 0.151 -0.377 6.356) 6.369 2.522 ( 0.678 -0.637 5.751) 5.825 2.739 ( -0.118 0.732 -14.658) 14.677 3.784 ( 0.192 0.033 5.846) 5.849 4.125 ( -0.033 -0.063 -2.005) 2.006 11.089 ( -0.153 1.211 4.226) 4.399 11.107 ( -0.070 -0.347 4.599) 4.612 12.756 ( -2.240 -6.699 31.336) 32.123 13.735 ( 3.714 2.335 -7.698) 8.861 14.148 ( -2.760 -1.777 -6.475) 7.260 15.141 ( -1.369 5.512 -9.910) 11.422 ======================= Grid point 134 (82/107) ======================= q-point: ( 0.31 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 3.609 0.000 5.708) 6.754 0.631 ( -3.440 0.000 14.265) 14.674 0.661 ( -1.009 0.000 6.791) 6.865 0.720 ( -5.497 -0.000 4.561) 7.143 1.727 ( -0.590 -0.000 -3.124) 3.179 1.967 ( 0.954 -0.000 -10.809) 10.851 1.970 ( 0.936 -0.000 -10.217) 10.260 2.398 ( 0.573 0.000 8.391) 8.411 2.409 ( 0.777 0.000 8.480) 8.516 2.990 ( -0.534 -0.000 -10.609) 10.623 3.657 ( -0.249 0.000 5.926) 5.932 4.158 ( 0.057 -0.000 -1.210) 1.211 10.986 ( -0.240 0.000 3.713) 3.721 11.029 ( 0.384 0.000 2.526) 2.555 12.118 ( 2.176 0.000 22.835) 22.938 13.770 ( -5.606 -0.000 0.618) 5.640 14.162 ( 1.651 -0.000 -2.907) 3.343 15.245 ( -3.018 -0.000 -7.726) 8.294 ======================= Grid point 136 (83/107) ======================= q-point: ( 0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( -0.000 8.007 0.924) 8.061 0.463 ( -0.000 8.664 3.296) 9.270 0.659 ( 0.000 3.670 19.256) 19.602 0.937 ( 0.000 -0.864 6.017) 6.079 1.841 ( -0.000 -0.745 -5.328) 5.379 1.943 ( -0.000 -0.722 -10.396) 10.421 1.948 ( -0.000 -1.181 -7.600) 7.691 2.374 ( 0.000 -1.163 8.940) 9.015 2.392 ( 0.000 -1.167 7.599) 7.688 2.995 ( -0.000 0.434 -10.696) 10.704 3.656 ( 0.000 0.246 5.718) 5.723 4.159 ( -0.000 -0.104 -1.102) 1.107 11.015 ( -0.000 0.683 1.493) 1.642 11.035 ( 0.000 -0.800 3.494) 3.585 12.307 ( 0.000 -12.107 36.389) 38.350 13.725 ( -0.000 6.297 -2.868) 6.919 14.318 ( -0.000 0.424 -5.925) 5.940 15.200 ( -0.000 5.476 -6.865) 8.781 ======================= Grid point 137 (84/107) ======================= q-point: ( 0.31 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -1.706 6.325 3.585) 7.468 0.655 ( 0.212 1.482 9.747) 9.861 0.735 ( -0.060 -1.019 7.538) 7.607 0.863 ( -2.341 1.312 4.251) 5.027 1.803 ( -1.975 0.224 -2.928) 3.538 1.916 ( 0.478 -0.601 -9.971) 10.001 1.946 ( 0.982 -0.905 -10.786) 10.869 2.359 ( 0.393 -0.055 8.763) 8.772 2.393 ( 1.011 -1.130 8.277) 8.415 3.004 ( -0.102 0.146 -10.445) 10.447 3.662 ( -0.023 0.119 5.722) 5.723 4.157 ( -0.015 0.005 -1.149) 1.149 11.002 ( -0.509 -0.023 3.125) 3.166 11.018 ( 0.064 -0.436 3.321) 3.350 12.121 ( -1.068 -1.843 22.646) 22.746 13.887 ( -1.535 7.985 -2.766) 8.589 14.197 ( -2.619 -4.148 -4.222) 6.472 15.296 ( -0.566 2.716 -6.306) 6.889 ======================= Grid point 138 (85/107) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -3.856 -0.000 -0.000) 3.856 0.492 ( 4.685 0.000 0.000) 4.685 0.638 ( -2.706 -0.000 -0.000) 2.706 0.682 ( -6.660 -0.000 -0.000) 6.660 1.758 ( -0.454 -0.000 -0.000) 0.454 2.145 ( 0.548 0.000 0.000) 0.548 2.156 ( 1.092 0.000 0.000) 1.092 2.235 ( 0.490 0.000 0.000) 0.490 2.253 ( 0.809 0.000 0.000) 0.809 3.114 ( -0.490 -0.000 -0.000) 0.490 3.581 ( -0.301 -0.000 -0.000) 0.301 4.171 ( 0.087 0.000 0.000) 0.087 10.946 ( -0.382 -0.000 -0.000) 0.382 11.002 ( 0.478 0.000 0.000) 0.478 11.864 ( -0.158 -0.000 -0.000) 0.158 13.764 ( -5.472 -0.000 -0.000) 5.472 14.194 ( 1.480 0.000 0.000) 1.480 15.325 ( -2.832 -0.000 -0.000) 2.832 ======================= Grid point 140 (86/107) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( -0.000 7.773 0.000) 7.773 0.414 ( -0.000 8.447 0.000) 8.447 0.471 ( -0.000 10.605 0.000) 10.605 0.871 ( 0.000 -0.862 -0.000) 0.862 1.889 ( 0.000 -0.401 -0.000) 0.401 2.102 ( 0.000 -0.509 -0.000) 0.509 2.103 ( 0.000 -1.795 -0.000) 1.795 2.210 ( 0.000 -0.944 -0.000) 0.944 2.264 ( 0.000 -1.504 -0.000) 1.504 3.121 ( -0.000 0.054 0.000) 0.054 3.583 ( -0.000 0.569 0.000) 0.569 4.171 ( 0.000 -0.139 -0.000) 0.139 10.995 ( 0.000 -0.881 -0.000) 0.881 11.000 ( -0.000 0.696 0.000) 0.696 11.837 ( -0.000 0.291 0.000) 0.291 13.756 ( -0.000 7.929 0.000) 7.929 14.391 ( 0.000 -0.595 -0.000) 0.595 15.273 ( -0.000 5.040 0.000) 5.040 ======================= Grid point 141 (87/107) ======================= q-point: ( 0.25 -0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( -3.332 6.912 -0.000) 7.673 0.469 ( -1.353 3.237 -0.000) 3.508 0.699 ( -0.424 -1.416 -0.000) 1.478 0.827 ( -1.137 2.417 -0.000) 2.671 1.832 ( -2.226 0.020 -0.000) 2.226 2.085 ( 0.788 0.061 0.000) 0.790 2.127 ( 1.563 -1.224 0.000) 1.985 2.201 ( 0.428 -0.107 0.000) 0.441 2.241 ( 0.613 -1.283 0.000) 1.422 3.127 ( 0.073 -0.164 0.000) 0.180 3.589 ( -0.170 0.232 -0.000) 0.288 4.170 ( -0.011 0.025 -0.000) 0.027 10.968 ( -0.647 -0.573 -0.000) 0.864 10.981 ( 0.294 -0.458 0.000) 0.545 11.868 ( 0.113 0.745 0.000) 0.754 13.917 ( -3.212 9.067 -0.000) 9.619 14.244 ( -3.109 -4.319 -0.000) 5.321 15.362 ( -0.013 2.038 0.000) 2.038 ======================= Grid point 154 (88/107) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( -0.000 -0.000 -4.357) 4.357 0.587 ( -0.000 -0.000 -2.262) 2.262 1.482 ( 0.000 0.000 1.892) 1.892 1.494 ( 0.000 0.000 9.201) 9.201 1.499 ( -0.000 -0.000 -0.643) 0.643 1.505 ( -0.000 -0.000 -8.496) 8.496 1.938 ( 0.000 0.000 20.053) 20.053 2.012 ( -0.000 -0.000 -20.797) 20.797 2.650 ( 0.000 0.000 0.418) 0.418 2.657 ( 0.000 0.000 0.672) 0.672 3.989 ( 0.000 0.000 4.107) 4.107 4.006 ( -0.000 -0.000 -3.811) 3.811 11.211 ( -0.000 -0.000 -0.250) 0.250 11.218 ( -0.000 -0.000 -0.175) 0.175 13.381 ( -0.000 -0.000 -2.858) 2.858 13.808 ( -0.000 -0.000 -6.981) 6.981 13.979 ( 0.000 0.000 27.494) 27.494 14.788 ( -0.000 -0.000 -12.415) 12.415 ======================= Grid point 156 (89/107) ======================= q-point: ( 0.75 -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 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 0.000 -0.000 -1.591) 1.591 0.762 ( 0.000 -0.000 1.591) 1.591 1.355 ( 0.000 -0.000 -9.811) 9.811 1.355 ( 0.000 -0.000 9.811) 9.811 1.480 ( 0.000 -0.000 -0.506) 0.506 1.480 ( 0.000 -0.000 0.506) 0.506 1.960 ( 0.000 -0.000 -20.267) 20.267 1.960 ( 0.000 -0.000 20.267) 20.267 2.677 ( 0.000 -0.000 -0.797) 0.797 2.677 ( 0.000 -0.000 0.797) 0.797 4.000 ( 0.000 -0.000 -3.987) 3.987 4.000 ( 0.000 -0.000 3.987) 3.987 11.232 ( 0.000 -0.000 -0.406) 0.406 11.232 ( 0.000 -0.000 0.406) 0.406 13.911 ( 0.000 -0.000 -6.656) 6.656 13.911 ( -0.000 0.000 6.656) 6.656 14.048 ( 0.000 -0.000 -28.464) 28.464 14.048 ( 0.000 -0.000 28.464) 28.464 ======================= Grid point 161 (90/107) ======================= q-point: (-0.38 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 2.640 0.000 -2.803) 3.850 0.633 ( 1.968 0.000 -0.278) 1.987 1.271 ( -1.616 0.000 10.455) 10.580 1.499 ( -0.795 0.000 15.676) 15.697 1.517 ( 0.394 -0.000 -5.030) 5.046 1.571 ( -0.092 -0.000 -1.698) 1.701 1.660 ( -0.952 -0.000 -6.132) 6.205 2.409 ( -0.522 -0.000 -17.814) 17.821 2.614 ( 0.358 0.000 3.376) 3.395 2.617 ( 0.404 0.000 3.494) 3.517 3.897 ( 0.191 0.000 4.959) 4.962 4.074 ( -0.031 -0.000 -2.796) 2.796 11.188 ( -0.146 0.000 2.642) 2.646 11.188 ( 0.003 0.000 3.080) 3.080 13.333 ( -1.911 0.000 29.541) 29.602 13.577 ( 6.250 0.000 -6.155) 8.772 13.972 ( 0.118 -0.000 -6.847) 6.848 14.985 ( -4.796 -0.000 -12.594) 13.476 ======================= Grid point 165 (91/107) ======================= q-point: ( 0.50 -0.25 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 0.587 -0.000 0.156) 0.607 0.670 ( 1.813 0.000 0.632) 1.920 1.014 ( -2.638 -0.000 9.225) 9.595 1.091 ( -0.145 -0.000 19.791) 19.792 1.694 ( 1.301 -0.000 -9.604) 9.692 1.699 ( -1.741 0.000 -8.214) 8.396 1.756 ( -0.574 -0.000 -5.861) 5.889 2.522 ( 0.651 0.000 6.182) 6.216 2.526 ( 0.750 -0.000 6.069) 6.116 2.742 ( -0.462 -0.000 -14.670) 14.677 3.788 ( 0.128 -0.000 5.882) 5.884 4.124 ( -0.014 -0.000 -2.047) 2.047 11.098 ( -0.499 -0.000 4.906) 4.931 11.100 ( -0.090 0.000 4.680) 4.681 12.651 ( -1.058 -0.000 30.562) 30.580 13.883 ( 6.518 -0.000 -7.979) 10.303 14.032 ( -5.441 -0.000 -3.453) 6.444 15.152 ( -3.350 -0.000 -11.338) 11.823 ======================= Grid point 169 (92/107) ======================= q-point: ( 0.50 -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 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -0.000 4.457 -0.147) 4.459 0.585 ( -0.000 1.809 -2.888) 3.408 1.082 ( 0.000 -0.893 9.683) 9.724 1.100 ( 0.000 -0.448 19.945) 19.951 1.662 ( -0.000 0.013 -8.909) 8.909 1.723 ( -0.000 0.002 -9.063) 9.063 1.806 ( 0.000 -1.318 -4.942) 5.115 2.513 ( 0.000 -0.442 5.795) 5.812 2.514 ( 0.000 -0.576 6.356) 6.382 2.740 ( -0.000 0.771 -14.547) 14.567 3.782 ( 0.000 0.037 5.827) 5.827 4.125 ( -0.000 -0.074 -2.000) 2.002 11.091 ( -0.000 1.407 4.065) 4.301 11.108 ( 0.000 -0.392 4.622) 4.639 12.782 ( 0.000 -7.411 31.402) 32.265 13.693 ( -0.000 1.613 -8.714) 8.862 14.179 ( -0.000 -1.541 -7.419) 7.578 15.155 ( -0.000 6.051 -8.959) 10.811 ======================= Grid point 170 (93/107) ======================= q-point: ( 0.38 -0.25 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( -0.058 0.000 6.045) 6.046 0.663 ( 0.171 0.000 9.312) 9.313 0.688 ( -1.821 0.000 9.293) 9.469 0.820 ( -4.097 -0.000 3.071) 5.120 1.757 ( -2.196 -0.000 -2.868) 3.612 1.941 ( 1.523 -0.000 -10.832) 10.938 1.951 ( 0.929 -0.000 -10.444) 10.485 2.383 ( 0.909 0.000 8.551) 8.599 2.392 ( 0.891 0.000 8.416) 8.463 3.000 ( -0.444 -0.000 -10.475) 10.484 3.661 ( -0.192 0.000 5.827) 5.830 4.157 ( 0.017 -0.000 -1.178) 1.178 10.993 ( -0.394 0.000 3.640) 3.662 11.020 ( 0.409 0.000 2.831) 2.860 12.095 ( 0.247 0.000 20.557) 20.559 13.915 ( -8.521 -0.000 -0.189) 8.523 14.111 ( 3.404 0.000 -3.827) 5.122 15.296 ( -2.069 -0.000 -6.943) 7.245 ======================= Grid point 173 (94/107) ======================= q-point: ( 0.38 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -3.209 7.156 1.012) 7.907 0.645 ( 0.787 3.211 4.123) 5.285 0.727 ( 0.601 0.891 11.169) 11.221 0.898 ( -1.119 -0.506 5.679) 5.811 1.832 ( -0.801 0.570 -4.467) 4.574 1.911 ( -0.028 -1.642 -8.432) 8.590 1.932 ( 0.431 -0.682 -10.314) 10.345 2.353 ( 0.182 -0.573 8.919) 8.940 2.374 ( 0.728 -1.095 8.165) 8.270 3.003 ( 0.152 0.116 -10.144) 10.146 3.662 ( 0.071 0.142 5.513) 5.516 4.158 ( -0.024 0.014 -1.141) 1.141 11.011 ( -0.342 -0.287 3.032) 3.064 11.017 ( 0.034 -0.678 3.488) 3.553 12.145 ( -1.114 -2.662 24.550) 24.719 13.875 ( 1.718 5.635 -5.224) 7.874 14.280 ( -4.354 -0.774 -5.356) 6.945 15.302 ( -0.071 3.263 -5.318) 6.240 ======================= Grid point 174 (95/107) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -0.979 -0.000 -0.000) 0.979 0.451 ( -3.151 -0.000 -0.000) 3.151 0.667 ( -0.479 -0.000 -0.000) 0.479 0.795 ( -4.402 -0.000 -0.000) 4.402 1.786 ( -2.049 -0.000 -0.000) 2.049 2.127 ( 1.716 0.000 0.000) 1.716 2.129 ( 0.970 0.000 0.000) 0.970 2.221 ( 0.818 0.000 0.000) 0.818 2.237 ( 0.792 0.000 0.000) 0.792 3.123 ( -0.317 -0.000 -0.000) 0.317 3.587 ( -0.268 -0.000 -0.000) 0.268 4.170 ( 0.023 0.000 0.000) 0.023 10.953 ( -0.324 -0.000 -0.000) 0.324 10.990 ( 0.666 0.000 0.000) 0.666 11.870 ( -0.368 -0.000 -0.000) 0.368 13.917 ( -9.518 -0.000 -0.000) 9.518 14.152 ( 2.666 0.000 0.000) 2.666 15.368 ( -1.461 -0.000 -0.000) 1.461 ======================= Grid point 177 (96/107) ======================= q-point: ( 0.31 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( -0.671 4.493 0.000) 4.543 0.519 ( -4.553 8.010 -0.000) 9.214 0.691 ( 1.095 2.069 0.000) 2.341 0.840 ( -0.204 0.341 -0.000) 0.397 1.870 ( -1.390 0.006 -0.000) 1.390 2.071 ( 0.513 -0.866 0.000) 1.006 2.100 ( 1.015 -0.847 0.000) 1.322 2.194 ( 0.278 -0.541 0.000) 0.609 2.231 ( 0.358 -1.495 -0.000) 1.537 3.122 ( 0.380 -0.308 0.000) 0.489 3.592 ( -0.098 0.282 -0.000) 0.298 4.170 ( -0.021 0.052 -0.000) 0.056 10.974 ( 0.090 -0.778 -0.000) 0.783 10.981 ( -0.346 -1.267 -0.000) 1.313 11.865 ( 0.093 1.446 0.000) 1.449 13.932 ( 0.857 6.979 0.000) 7.031 14.340 ( -5.105 -0.643 -0.000) 5.146 15.358 ( 0.324 2.214 0.000) 2.238 ======================= Grid point 195 (97/107) ======================= q-point: (-0.31 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -0.000 -0.000 -4.041) 4.041 0.612 ( -0.000 -0.000 -0.679) 0.679 1.288 ( 0.000 0.000 10.456) 10.456 1.508 ( 0.000 0.000 19.945) 19.945 1.514 ( -0.000 -0.000 -4.817) 4.817 1.571 ( -0.000 -0.000 -5.788) 5.788 1.670 ( -0.000 -0.000 -6.180) 6.180 2.415 ( -0.000 -0.000 -17.802) 17.802 2.610 ( 0.000 0.000 3.423) 3.423 2.613 ( 0.000 0.000 3.564) 3.564 3.895 ( 0.000 0.000 4.982) 4.982 4.074 ( -0.000 -0.000 -2.782) 2.782 11.188 ( 0.000 0.000 2.951) 2.951 11.189 ( 0.000 0.000 2.498) 2.498 13.361 ( 0.000 0.000 31.463) 31.463 13.504 ( -0.000 -0.000 -8.554) 8.554 13.969 ( -0.000 -0.000 -8.485) 8.485 15.036 ( -0.000 -0.000 -10.938) 10.938 ======================= Grid point 200 (98/107) ======================= q-point: ( 0.56 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 0.013 -0.000 -3.484) 3.484 0.640 ( 1.093 0.000 -0.465) 1.188 1.055 ( -1.416 0.000 9.819) 9.921 1.092 ( -0.021 0.000 19.410) 19.410 1.673 ( 0.711 -0.000 -9.338) 9.365 1.720 ( -0.498 -0.000 -8.833) 8.847 1.775 ( -1.028 -0.000 -4.677) 4.789 2.511 ( 0.368 0.000 6.471) 6.481 2.514 ( 0.470 0.000 6.210) 6.228 2.748 ( -0.170 -0.000 -14.416) 14.417 3.785 ( 0.185 0.000 5.799) 5.802 4.124 ( -0.020 -0.000 -2.048) 2.048 11.103 ( -0.102 0.000 4.820) 4.821 11.106 ( -0.326 0.000 4.851) 4.862 12.681 ( -1.531 0.000 30.873) 30.911 13.763 ( 4.770 -0.000 -9.848) 10.943 14.123 ( -3.309 -0.000 -7.551) 8.244 15.208 ( -2.005 -0.000 -8.565) 8.796 ======================= Grid point 205 (99/107) ======================= q-point: ( 0.44 -0.31 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -3.695 -0.000 3.227) 4.905 0.654 ( 0.458 0.000 2.877) 2.913 0.716 ( -0.887 0.000 13.329) 13.359 0.880 ( -1.763 0.000 3.186) 3.641 1.805 ( -2.367 -0.000 -2.614) 3.526 1.910 ( 1.493 -0.000 -10.773) 10.876 1.934 ( 0.687 -0.000 -10.287) 10.310 2.364 ( 0.929 0.000 8.767) 8.816 2.374 ( 0.841 0.000 8.399) 8.441 3.005 ( -0.075 -0.000 -10.163) 10.163 3.664 ( -0.035 0.000 5.663) 5.663 4.158 ( -0.022 -0.000 -1.181) 1.181 11.001 ( -0.387 0.000 3.816) 3.836 11.013 ( 0.332 0.000 3.319) 3.335 12.102 ( -0.746 0.000 20.362) 20.376 14.029 ( 4.455 0.000 -5.395) 6.997 14.100 ( -9.368 -0.000 -2.723) 9.756 15.327 ( -1.003 -0.000 -5.537) 5.627 ======================= Grid point 209 (100/107) ======================= q-point: ( 0.44 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -0.000 5.630 0.006) 5.630 0.628 ( -0.000 5.852 0.666) 5.890 0.720 ( 0.000 1.597 13.815) 13.907 0.909 ( 0.000 -1.531 6.308) 6.491 1.839 ( -0.000 0.584 -5.662) 5.692 1.913 ( 0.000 -1.907 -7.207) 7.455 1.928 ( -0.000 -0.616 -10.109) 10.128 2.351 ( 0.000 -0.822 9.042) 9.079 2.366 ( 0.000 -1.015 8.057) 8.120 3.001 ( -0.000 0.120 -9.965) 9.966 3.661 ( 0.000 0.160 5.403) 5.405 4.158 ( -0.000 0.019 -1.137) 1.137 11.015 ( 0.000 -0.798 3.760) 3.844 11.016 ( 0.000 -0.378 2.787) 2.813 12.158 ( 0.000 -3.105 25.529) 25.717 13.853 ( -0.000 4.703 -5.988) 7.614 14.330 ( -0.000 0.532 -6.141) 6.164 15.302 ( -0.000 3.397 -4.899) 5.961 ======================= Grid point 210 (101/107) ======================= q-point: ( 0.38 -0.38 0.62) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -2.258 -0.000 -0.000) 2.258 0.525 ( -5.740 -0.000 -0.000) 5.740 0.667 ( 0.316 0.000 0.000) 0.316 0.855 ( -1.495 -0.000 -0.000) 1.495 1.832 ( -2.268 -0.000 -0.000) 2.268 2.091 ( 1.742 0.000 0.000) 1.742 2.108 ( 1.049 0.000 0.000) 1.049 2.204 ( 0.880 0.000 0.000) 0.880 2.222 ( 0.643 0.000 0.000) 0.643 3.125 ( 0.203 0.000 0.000) 0.203 3.592 ( -0.205 -0.000 -0.000) 0.205 4.170 ( -0.031 -0.000 -0.000) 0.031 10.958 ( -0.229 -0.000 -0.000) 0.229 10.976 ( 0.658 0.000 0.000) 0.658 11.878 ( -0.425 -0.000 -0.000) 0.425 14.088 ( 3.573 0.000 0.000) 3.573 14.131 ( -11.038 -0.000 -0.000) 11.038 15.385 ( -0.197 -0.000 -0.000) 0.197 ======================= Grid point 214 (102/107) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -0.000 4.952 0.000) 4.952 0.577 ( -0.000 6.121 0.000) 6.121 0.671 ( -0.000 6.833 0.000) 6.833 0.841 ( 0.000 -1.841 -0.000) 1.841 1.884 ( 0.000 -0.022 -0.000) 0.022 2.066 ( 0.000 -1.356 -0.000) 1.356 2.089 ( 0.000 -0.546 -0.000) 0.546 2.191 ( 0.000 -0.712 -0.000) 0.712 2.227 ( 0.000 -1.571 -0.000) 1.571 3.117 ( 0.000 -0.315 -0.000) 0.315 3.593 ( -0.000 0.298 0.000) 0.298 4.170 ( -0.000 0.066 0.000) 0.066 10.973 ( 0.000 -0.943 -0.000) 0.943 10.986 ( 0.000 -1.520 -0.000) 1.520 11.864 ( -0.000 1.733 0.000) 1.733 13.919 ( -0.000 5.962 0.000) 5.962 14.399 ( -0.000 1.002 0.000) 1.002 15.354 ( -0.000 2.167 0.000) 2.167 ======================= Grid point 237 (103/107) ======================= q-point: ( 0.62 -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 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -0.000 -0.000 -5.098) 5.098 0.629 ( -0.000 -0.000 -0.937) 0.937 1.070 ( 0.000 0.000 10.162) 10.162 1.092 ( 0.000 0.000 19.334) 19.334 1.666 ( -0.000 -0.000 -9.231) 9.231 1.724 ( -0.000 -0.000 -8.668) 8.668 1.787 ( -0.000 -0.000 -4.631) 4.631 2.507 ( 0.000 0.000 6.596) 6.596 2.509 ( 0.000 0.000 6.268) 6.268 2.750 ( -0.000 -0.000 -14.302) 14.302 3.783 ( 0.000 0.000 5.771) 5.771 4.124 ( -0.000 -0.000 -2.051) 2.051 11.104 ( 0.000 0.000 4.870) 4.870 11.110 ( 0.000 0.000 4.847) 4.847 12.699 ( 0.000 0.000 31.176) 31.176 13.712 ( -0.000 -0.000 -10.646) 10.646 14.158 ( -0.000 -0.000 -9.382) 9.382 15.229 ( -0.000 -0.000 -7.362) 7.362 ======================= Grid point 243 (104/107) ======================= q-point: ( 0.50 -0.38 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.103 -0.000 0.173) 0.201 0.657 ( -3.963 0.000 -0.986) 4.084 0.726 ( -0.225 -0.000 14.354) 14.356 0.893 ( 0.248 -0.000 4.845) 4.851 1.845 ( -1.441 -0.000 -2.435) 2.830 1.885 ( 0.883 -0.000 -10.623) 10.659 1.924 ( 0.358 -0.000 -9.976) 9.982 2.348 ( 0.581 -0.000 8.984) 9.002 2.360 ( 0.536 -0.000 8.388) 8.406 3.004 ( 0.161 -0.000 -9.747) 9.749 3.663 ( 0.055 -0.000 5.443) 5.444 4.158 ( -0.031 -0.000 -1.196) 1.197 11.007 ( -0.216 -0.000 4.030) 4.035 11.008 ( 0.181 0.000 3.781) 3.785 12.119 ( -0.811 -0.000 21.119) 21.135 13.945 ( 3.389 -0.000 -6.792) 7.590 14.267 ( -6.459 -0.000 -5.638) 8.574 15.339 ( -0.218 -0.000 -4.091) 4.097 ======================= Grid point 248 (105/107) ======================= q-point: ( 0.44 -0.44 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -1.185 -0.000 -0.000) 1.185 0.655 ( -6.469 -0.000 -0.000) 6.469 0.660 ( 0.296 0.000 0.000) 0.296 0.853 ( 1.662 0.000 0.000) 1.662 1.870 ( -1.408 -0.000 -0.000) 1.408 2.061 ( 1.085 0.000 0.000) 1.085 2.090 ( 0.707 0.000 0.000) 0.707 2.188 ( 0.574 0.000 0.000) 0.574 2.211 ( 0.363 0.000 0.000) 0.363 3.117 ( 0.421 0.000 0.000) 0.421 3.595 ( -0.112 -0.000 -0.000) 0.112 4.171 ( -0.040 -0.000 -0.000) 0.040 10.962 ( -0.117 -0.000 -0.000) 0.117 10.965 ( 0.411 0.000 0.000) 0.411 11.885 ( -0.282 -0.000 -0.000) 0.282 14.019 ( 2.809 0.000 0.000) 2.809 14.330 ( -7.810 -0.000 -0.000) 7.810 15.381 ( 0.405 0.000 0.000) 0.405 ======================= Grid point 280 (106/107) ======================= q-point: ( 0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -0.000 -0.000 -0.787) 0.787 0.704 ( -0.000 -0.000 -4.022) 4.022 0.728 ( 0.000 0.000 14.735) 14.735 0.886 ( 0.000 0.000 6.902) 6.902 1.860 ( -0.000 -0.000 -2.369) 2.369 1.876 ( -0.000 -0.000 -10.537) 10.537 1.920 ( -0.000 -0.000 -9.827) 9.827 2.342 ( 0.000 0.000 9.081) 9.081 2.354 ( 0.000 0.000 8.381) 8.381 3.002 ( -0.000 -0.000 -9.545) 9.545 3.663 ( 0.000 0.000 5.333) 5.333 4.159 ( -0.000 -0.000 -1.204) 1.204 11.006 ( 0.000 0.000 3.972) 3.972 11.010 ( 0.000 0.000 4.113) 4.113 12.128 ( 0.000 0.000 21.600) 21.600 13.908 ( -0.000 -0.000 -7.350) 7.350 14.336 ( -0.000 -0.000 -6.970) 6.970 15.340 ( -0.000 -0.000 -3.440) 3.440 ======================= Grid point 286 (107/107) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -0.000 0.000 0.000) 0.000 0.657 ( -0.000 0.000 0.000) 0.000 0.749 ( -0.000 0.000 0.000) 0.000 0.809 ( -0.000 0.000 0.000) 0.000 1.885 ( -0.000 0.000 0.000) 0.000 2.050 ( -0.000 0.000 0.000) 0.000 2.082 ( -0.000 0.000 0.000) 0.000 2.182 ( -0.000 0.000 0.000) 0.000 2.208 ( -0.000 0.000 0.000) 0.000 3.112 ( -0.000 0.000 0.000) 0.000 3.596 ( -0.000 0.000 0.000) 0.000 4.172 ( -0.000 0.000 0.000) 0.000 10.961 ( -0.000 0.000 0.000) 0.000 10.963 ( -0.000 0.000 0.000) 0.000 11.888 ( -0.000 0.000 0.000) 0.000 13.989 ( -0.000 0.000 0.000) 0.000 14.414 ( -0.000 0.000 0.000) 0.000 15.375 ( -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 3/9216 10.0 4.371 3.185 11.806 0.000 0.000 -0.000 3/9216 20.0 1.972 1.474 12.765 0.000 0.000 -0.000 3/9216 30.0 1.269 0.960 13.109 0.000 0.000 -0.000 3/9216 40.0 0.940 0.716 12.504 0.000 0.000 -0.000 3/9216 50.0 0.749 0.573 11.540 0.000 0.000 -0.000 3/9216 60.0 0.624 0.478 10.537 0.000 0.000 -0.000 3/9216 70.0 0.535 0.411 9.618 0.000 0.000 -0.000 3/9216 80.0 0.471 0.363 8.819 0.000 0.000 -0.000 3/9216 90.0 0.422 0.326 8.138 0.000 0.000 -0.000 3/9216 100.0 0.384 0.299 7.563 0.000 0.000 -0.000 3/9216 110.0 0.354 0.277 7.074 0.000 0.000 -0.000 3/9216 120.0 0.330 0.260 6.657 0.000 0.000 -0.000 3/9216 130.0 0.310 0.246 6.295 0.000 0.000 -0.000 3/9216 140.0 0.293 0.234 5.979 0.000 0.000 -0.000 3/9216 150.0 0.279 0.224 5.699 0.000 0.000 -0.000 3/9216 160.0 0.266 0.215 5.449 0.000 0.000 -0.000 3/9216 170.0 0.255 0.208 5.222 0.000 0.000 -0.000 3/9216 180.0 0.245 0.201 5.016 0.000 0.000 -0.000 3/9216 190.0 0.236 0.194 4.826 0.000 0.000 -0.000 3/9216 200.0 0.227 0.188 4.650 0.000 0.000 -0.000 3/9216 210.0 0.220 0.183 4.487 0.000 0.000 -0.000 3/9216 220.0 0.212 0.177 4.335 0.000 0.000 -0.000 3/9216 230.0 0.206 0.172 4.193 0.000 0.000 -0.000 3/9216 240.0 0.199 0.168 4.059 0.000 0.000 -0.000 3/9216 250.0 0.193 0.163 3.934 0.000 0.000 -0.000 3/9216 260.0 0.188 0.159 3.815 0.000 0.000 -0.000 3/9216 270.0 0.182 0.155 3.703 0.000 0.000 -0.000 3/9216 280.0 0.177 0.151 3.597 0.000 0.000 -0.000 3/9216 290.0 0.173 0.147 3.497 0.000 0.000 -0.000 3/9216 300.0 0.168 0.144 3.401 0.000 0.000 -0.000 3/9216 310.0 0.164 0.140 3.311 0.000 0.000 -0.000 3/9216 320.0 0.160 0.137 3.224 0.000 0.000 -0.000 3/9216 330.0 0.156 0.134 3.142 0.000 0.000 -0.000 3/9216 340.0 0.152 0.131 3.064 0.000 0.000 -0.000 3/9216 350.0 0.148 0.128 2.989 0.000 0.000 -0.000 3/9216 360.0 0.145 0.125 2.918 0.000 0.000 -0.000 3/9216 370.0 0.141 0.122 2.849 0.000 0.000 -0.000 3/9216 380.0 0.138 0.120 2.784 0.000 0.000 -0.000 3/9216 390.0 0.135 0.117 2.722 0.000 0.000 -0.000 3/9216 400.0 0.132 0.115 2.662 0.000 0.000 -0.000 3/9216 410.0 0.130 0.112 2.604 0.000 0.000 -0.000 3/9216 420.0 0.127 0.110 2.549 0.000 0.000 -0.000 3/9216 430.0 0.124 0.108 2.496 0.000 0.000 -0.000 3/9216 440.0 0.122 0.106 2.445 0.000 0.000 -0.000 3/9216 450.0 0.119 0.104 2.396 0.000 0.000 -0.000 3/9216 460.0 0.117 0.102 2.349 0.000 0.000 -0.000 3/9216 470.0 0.115 0.100 2.303 0.000 0.000 -0.000 3/9216 480.0 0.113 0.098 2.259 0.000 0.000 -0.000 3/9216 490.0 0.111 0.097 2.217 0.000 0.000 -0.000 3/9216 500.0 0.109 0.095 2.176 0.000 0.000 -0.000 3/9216 510.0 0.107 0.093 2.137 0.000 0.000 -0.000 3/9216 520.0 0.105 0.092 2.099 0.000 0.000 -0.000 3/9216 530.0 0.103 0.090 2.062 0.000 0.000 -0.000 3/9216 540.0 0.101 0.089 2.027 0.000 0.000 -0.000 3/9216 550.0 0.100 0.087 1.993 0.000 0.000 -0.000 3/9216 560.0 0.098 0.086 1.959 0.000 0.000 -0.000 3/9216 570.0 0.096 0.084 1.927 0.000 0.000 -0.000 3/9216 580.0 0.095 0.083 1.896 0.000 0.000 -0.000 3/9216 590.0 0.093 0.082 1.866 0.000 0.000 -0.000 3/9216 600.0 0.092 0.081 1.837 0.000 0.000 -0.000 3/9216 610.0 0.090 0.079 1.808 0.000 0.000 -0.000 3/9216 620.0 0.089 0.078 1.781 0.000 0.000 -0.000 3/9216 630.0 0.088 0.077 1.754 0.000 0.000 -0.000 3/9216 640.0 0.086 0.076 1.728 0.000 0.000 -0.000 3/9216 650.0 0.085 0.075 1.703 0.000 0.000 -0.000 3/9216 660.0 0.084 0.074 1.678 0.000 0.000 -0.000 3/9216 670.0 0.083 0.073 1.654 0.000 0.000 -0.000 3/9216 680.0 0.082 0.072 1.631 0.000 0.000 -0.000 3/9216 690.0 0.081 0.071 1.609 0.000 0.000 -0.000 3/9216 700.0 0.079 0.070 1.587 0.000 0.000 -0.000 3/9216 710.0 0.078 0.069 1.565 0.000 0.000 -0.000 3/9216 720.0 0.077 0.068 1.544 0.000 0.000 -0.000 3/9216 730.0 0.076 0.067 1.524 0.000 0.000 -0.000 3/9216 740.0 0.075 0.066 1.504 0.000 0.000 -0.000 3/9216 750.0 0.074 0.065 1.485 0.000 0.000 -0.000 3/9216 760.0 0.073 0.065 1.466 0.000 0.000 -0.000 3/9216 770.0 0.073 0.064 1.448 0.000 0.000 -0.000 3/9216 780.0 0.072 0.063 1.430 0.000 0.000 -0.000 3/9216 790.0 0.071 0.062 1.413 0.000 0.000 -0.000 3/9216 800.0 0.070 0.062 1.396 0.000 0.000 -0.000 3/9216 810.0 0.069 0.061 1.379 0.000 0.000 -0.000 3/9216 820.0 0.068 0.060 1.363 0.000 0.000 -0.000 3/9216 830.0 0.068 0.059 1.347 0.000 0.000 -0.000 3/9216 840.0 0.067 0.059 1.331 0.000 0.000 -0.000 3/9216 850.0 0.066 0.058 1.316 0.000 0.000 -0.000 3/9216 860.0 0.065 0.058 1.301 0.000 0.000 -0.000 3/9216 870.0 0.065 0.057 1.287 0.000 0.000 -0.000 3/9216 880.0 0.064 0.056 1.272 0.000 0.000 -0.000 3/9216 890.0 0.063 0.056 1.259 0.000 0.000 -0.000 3/9216 900.0 0.062 0.055 1.245 0.000 0.000 -0.000 3/9216 910.0 0.062 0.054 1.232 0.000 0.000 -0.000 3/9216 920.0 0.061 0.054 1.219 0.000 0.000 -0.000 3/9216 930.0 0.060 0.053 1.206 0.000 0.000 -0.000 3/9216 940.0 0.060 0.053 1.193 0.000 0.000 -0.000 3/9216 950.0 0.059 0.052 1.181 0.000 0.000 -0.000 3/9216 960.0 0.059 0.052 1.169 0.000 0.000 -0.000 3/9216 970.0 0.058 0.051 1.157 0.000 0.000 -0.000 3/9216 980.0 0.057 0.051 1.146 0.000 0.000 -0.000 3/9216 990.0 0.057 0.050 1.134 0.000 0.000 -0.000 3/9216 1000.0 0.056 0.050 1.123 0.000 0.000 -0.000 3/9216 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:07:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|