----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:05:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 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: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.702049915000000 7.026611714999999 3.460967075000000 b 3.702049915000000 -7.026611714999999 3.460967075000000 c 3.702049915000000 7.026611714999999 -3.460967075000000 Atomic positions (fractional): *1 As 0.39504470303367 0.81956109973112 0.21460580276478 74.922 2 As 0.10495529696633 0.31956109973112 0.42451639669745 74.922 3 As 0.60495529696633 0.18043890026888 0.78539419723522 74.922 4 As 0.89504470303367 0.68043890026888 0.57548360330255 74.922 *5 Rb 0.85530127674917 0.16047586981341 0.01577714656258 85.468 6 Rb 0.64469872325083 0.66047586981341 0.30517459306425 85.468 7 Rb 0.14469872325083 0.83952413018659 0.98422285343742 85.468 8 Rb 0.35530127674917 0.33952413018659 0.69482540693575 85.468 *9 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 10 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.404099830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.053223429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 6.921934150000000 Atomic positions (fractional): *1 As 0.81956109973112 0.39504470303367 0.00000000000000 74.922 > 1 2 As 0.31956109973112 0.10495529696633 0.00000000000000 74.922 > 2 3 As 0.68043890026888 0.10495529696633 0.50000000000000 74.922 > 3 4 As 0.18043890026889 0.39504470303367 0.50000000000000 74.922 > 4 5 As 0.31956109973112 0.89504470303367 0.50000000000000 74.922 > 1 6 As 0.81956109973112 0.60495529696633 0.50000000000000 74.922 > 2 7 As 0.18043890026889 0.60495529696633 0.00000000000000 74.922 > 3 8 As 0.68043890026888 0.89504470303367 0.00000000000000 74.922 > 4 *9 Rb 0.66047586981341 0.35530127674917 0.50000000000000 85.468 > 5 10 Rb 0.16047586981341 0.14469872325083 0.50000000000000 85.468 > 6 11 Rb 0.83952413018659 0.14469872325083 0.00000000000000 85.468 > 7 12 Rb 0.33952413018659 0.35530127674917 0.00000000000000 85.468 > 8 13 Rb 0.16047586981341 0.85530127674917 0.00000000000000 85.468 > 5 14 Rb 0.66047586981341 0.64469872325083 0.00000000000000 85.468 > 6 15 Rb 0.33952413018659 0.64469872325083 0.50000000000000 85.468 > 7 16 Rb 0.83952413018659 0.85530127674917 0.50000000000000 85.468 > 8 *17 Sn 0.50000000000000 0.00000000000000 0.25000000000000 118.710 > 9 18 Sn 0.50000000000000 0.00000000000000 0.75000000000000 118.710 > 10 19 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 9 20 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.808199660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.053223429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 20.765802450000002 Atomic positions (fractional): *1 As 0.40978054986556 0.39504470303367 0.00000000000000 74.922 > 1 2 As 0.90978054986556 0.39504470303367 0.00000000000000 74.922 > 1 3 As 0.40978054986556 0.39504470303367 0.33333333333333 74.922 > 1 4 As 0.90978054986556 0.39504470303367 0.33333333333333 74.922 > 1 5 As 0.40978054986556 0.39504470303367 0.66666666666667 74.922 > 1 6 As 0.90978054986556 0.39504470303367 0.66666666666667 74.922 > 1 7 As 0.15978054986556 0.10495529696633 0.00000000000000 74.922 > 2 8 As 0.65978054986556 0.10495529696633 0.00000000000000 74.922 > 2 9 As 0.15978054986556 0.10495529696633 0.33333333333333 74.922 > 2 10 As 0.65978054986556 0.10495529696633 0.33333333333333 74.922 > 2 11 As 0.15978054986556 0.10495529696633 0.66666666666667 74.922 > 2 12 As 0.65978054986556 0.10495529696633 0.66666666666667 74.922 > 2 13 As 0.34021945013444 0.10495529696633 0.16666666666667 74.922 > 3 14 As 0.84021945013444 0.10495529696633 0.16666666666667 74.922 > 3 15 As 0.34021945013444 0.10495529696633 0.50000000000000 74.922 > 3 16 As 0.84021945013444 0.10495529696633 0.50000000000000 74.922 > 3 17 As 0.34021945013444 0.10495529696633 0.83333333333333 74.922 > 3 18 As 0.84021945013444 0.10495529696633 0.83333333333333 74.922 > 3 19 As 0.09021945013444 0.39504470303367 0.16666666666667 74.922 > 4 20 As 0.59021945013444 0.39504470303367 0.16666666666667 74.922 > 4 21 As 0.09021945013444 0.39504470303367 0.50000000000000 74.922 > 4 22 As 0.59021945013444 0.39504470303367 0.50000000000000 74.922 > 4 23 As 0.09021945013444 0.39504470303367 0.83333333333333 74.922 > 4 24 As 0.59021945013444 0.39504470303367 0.83333333333333 74.922 > 4 25 As 0.15978054986556 0.89504470303367 0.16666666666667 74.922 > 1 26 As 0.65978054986556 0.89504470303367 0.16666666666667 74.922 > 1 27 As 0.15978054986556 0.89504470303367 0.50000000000000 74.922 > 1 28 As 0.65978054986556 0.89504470303367 0.50000000000000 74.922 > 1 29 As 0.15978054986556 0.89504470303367 0.83333333333333 74.922 > 1 30 As 0.65978054986556 0.89504470303367 0.83333333333333 74.922 > 1 31 As 0.40978054986556 0.60495529696633 0.16666666666667 74.922 > 2 32 As 0.90978054986556 0.60495529696633 0.16666666666667 74.922 > 2 33 As 0.40978054986556 0.60495529696633 0.50000000000000 74.922 > 2 34 As 0.90978054986556 0.60495529696633 0.50000000000000 74.922 > 2 35 As 0.40978054986556 0.60495529696633 0.83333333333333 74.922 > 2 36 As 0.90978054986556 0.60495529696633 0.83333333333333 74.922 > 2 37 As 0.09021945013444 0.60495529696633 0.00000000000000 74.922 > 3 38 As 0.59021945013444 0.60495529696633 0.00000000000000 74.922 > 3 39 As 0.09021945013444 0.60495529696633 0.33333333333333 74.922 > 3 40 As 0.59021945013444 0.60495529696633 0.33333333333333 74.922 > 3 41 As 0.09021945013444 0.60495529696633 0.66666666666667 74.922 > 3 42 As 0.59021945013444 0.60495529696633 0.66666666666667 74.922 > 3 43 As 0.34021945013444 0.89504470303367 0.00000000000000 74.922 > 4 44 As 0.84021945013444 0.89504470303367 0.00000000000000 74.922 > 4 45 As 0.34021945013444 0.89504470303367 0.33333333333333 74.922 > 4 46 As 0.84021945013444 0.89504470303367 0.33333333333333 74.922 > 4 47 As 0.34021945013444 0.89504470303367 0.66666666666667 74.922 > 4 48 As 0.84021945013444 0.89504470303367 0.66666666666667 74.922 > 4 *49 Rb 0.33023793490671 0.35530127674917 0.16666666666667 85.468 > 5 50 Rb 0.83023793490671 0.35530127674917 0.16666666666667 85.468 > 5 51 Rb 0.33023793490671 0.35530127674917 0.50000000000000 85.468 > 5 52 Rb 0.83023793490671 0.35530127674917 0.50000000000000 85.468 > 5 53 Rb 0.33023793490671 0.35530127674917 0.83333333333333 85.468 > 5 54 Rb 0.83023793490671 0.35530127674917 0.83333333333333 85.468 > 5 55 Rb 0.08023793490671 0.14469872325083 0.16666666666667 85.468 > 6 56 Rb 0.58023793490671 0.14469872325083 0.16666666666667 85.468 > 6 57 Rb 0.08023793490671 0.14469872325083 0.50000000000000 85.468 > 6 58 Rb 0.58023793490671 0.14469872325083 0.50000000000000 85.468 > 6 59 Rb 0.08023793490671 0.14469872325083 0.83333333333333 85.468 > 6 60 Rb 0.58023793490671 0.14469872325083 0.83333333333333 85.468 > 6 61 Rb 0.41976206509329 0.14469872325083 0.00000000000000 85.468 > 7 62 Rb 0.91976206509329 0.14469872325083 0.00000000000000 85.468 > 7 63 Rb 0.41976206509329 0.14469872325083 0.33333333333333 85.468 > 7 64 Rb 0.91976206509329 0.14469872325083 0.33333333333333 85.468 > 7 65 Rb 0.41976206509329 0.14469872325083 0.66666666666667 85.468 > 7 66 Rb 0.91976206509329 0.14469872325083 0.66666666666667 85.468 > 7 67 Rb 0.16976206509329 0.35530127674917 0.00000000000000 85.468 > 8 68 Rb 0.66976206509329 0.35530127674917 0.00000000000000 85.468 > 8 69 Rb 0.16976206509329 0.35530127674917 0.33333333333333 85.468 > 8 70 Rb 0.66976206509329 0.35530127674917 0.33333333333333 85.468 > 8 71 Rb 0.16976206509329 0.35530127674917 0.66666666666667 85.468 > 8 72 Rb 0.66976206509329 0.35530127674917 0.66666666666667 85.468 > 8 73 Rb 0.08023793490671 0.85530127674917 0.00000000000000 85.468 > 5 74 Rb 0.58023793490671 0.85530127674917 0.00000000000000 85.468 > 5 75 Rb 0.08023793490671 0.85530127674917 0.33333333333333 85.468 > 5 76 Rb 0.58023793490671 0.85530127674917 0.33333333333333 85.468 > 5 77 Rb 0.08023793490671 0.85530127674917 0.66666666666667 85.468 > 5 78 Rb 0.58023793490671 0.85530127674917 0.66666666666667 85.468 > 5 79 Rb 0.33023793490671 0.64469872325083 0.00000000000000 85.468 > 6 80 Rb 0.83023793490671 0.64469872325083 0.00000000000000 85.468 > 6 81 Rb 0.33023793490671 0.64469872325083 0.33333333333333 85.468 > 6 82 Rb 0.83023793490671 0.64469872325083 0.33333333333333 85.468 > 6 83 Rb 0.33023793490671 0.64469872325083 0.66666666666667 85.468 > 6 84 Rb 0.83023793490671 0.64469872325083 0.66666666666667 85.468 > 6 85 Rb 0.16976206509329 0.64469872325083 0.16666666666667 85.468 > 7 86 Rb 0.66976206509329 0.64469872325083 0.16666666666667 85.468 > 7 87 Rb 0.16976206509329 0.64469872325083 0.50000000000000 85.468 > 7 88 Rb 0.66976206509329 0.64469872325083 0.50000000000000 85.468 > 7 89 Rb 0.16976206509329 0.64469872325083 0.83333333333333 85.468 > 7 90 Rb 0.66976206509329 0.64469872325083 0.83333333333333 85.468 > 7 91 Rb 0.41976206509329 0.85530127674917 0.16666666666667 85.468 > 8 92 Rb 0.91976206509329 0.85530127674917 0.16666666666667 85.468 > 8 93 Rb 0.41976206509329 0.85530127674917 0.50000000000000 85.468 > 8 94 Rb 0.91976206509329 0.85530127674917 0.50000000000000 85.468 > 8 95 Rb 0.41976206509329 0.85530127674917 0.83333333333333 85.468 > 8 96 Rb 0.91976206509329 0.85530127674917 0.83333333333333 85.468 > 8 *97 Sn 0.25000000000000 0.00000000000000 0.08333333333333 118.710 > 9 98 Sn 0.75000000000000 0.00000000000000 0.08333333333333 118.710 > 9 99 Sn 0.25000000000000 0.00000000000000 0.41666666666667 118.710 > 9 100 Sn 0.75000000000000 0.00000000000000 0.41666666666667 118.710 > 9 101 Sn 0.25000000000000 0.00000000000000 0.75000000000000 118.710 > 9 102 Sn 0.75000000000000 0.00000000000000 0.75000000000000 118.710 > 9 103 Sn 0.25000000000000 0.00000000000000 0.25000000000000 118.710 > 10 104 Sn 0.75000000000000 0.00000000000000 0.25000000000000 118.710 > 10 105 Sn 0.25000000000000 0.00000000000000 0.58333333333333 118.710 > 10 106 Sn 0.75000000000000 0.00000000000000 0.58333333333333 118.710 > 10 107 Sn 0.25000000000000 0.00000000000000 0.91666666666667 118.710 > 10 108 Sn 0.75000000000000 0.00000000000000 0.91666666666667 118.710 > 10 109 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 9 110 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 9 111 Sn 0.00000000000000 0.50000000000000 0.58333333333333 118.710 > 9 112 Sn 0.50000000000000 0.50000000000000 0.58333333333333 118.710 > 9 113 Sn 0.00000000000000 0.50000000000000 0.91666666666667 118.710 > 9 114 Sn 0.50000000000000 0.50000000000000 0.91666666666667 118.710 > 9 115 Sn 0.00000000000000 0.50000000000000 0.08333333333333 118.710 > 10 116 Sn 0.50000000000000 0.50000000000000 0.08333333333333 118.710 > 10 117 Sn 0.00000000000000 0.50000000000000 0.41666666666667 118.710 > 10 118 Sn 0.50000000000000 0.50000000000000 0.41666666666667 118.710 > 10 119 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 10 120 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1434870 0.0000000 0.0000000 0.0000000 6.0595854 0.0000000 0.0000000 0.0000000 9.5682231 -------------------------- Born effective charges -------------------------- 1 As -1.6547667 -0.4815966 0.0000000 -0.5406983 -1.6263597 0.0000000 0.0000000 0.0000000 -3.4310781 2 As -1.6547667 0.4815966 0.0000000 0.5406983 -1.6263597 0.0000000 0.0000000 0.0000000 -3.4310781 3 As -1.6547667 -0.4815966 0.0000000 -0.5406983 -1.6263597 0.0000000 0.0000000 0.0000000 -3.4310781 4 As -1.6547667 0.4815966 0.0000000 0.5406983 -1.6263597 0.0000000 0.0000000 0.0000000 -3.4310781 5 Rb 1.2911439 0.3352183 0.0000000 0.1337007 1.1989524 0.0000000 0.0000000 0.0000000 1.2470305 6 Rb 1.2911439 -0.3352183 0.0000000 -0.1337007 1.1989524 0.0000000 0.0000000 0.0000000 1.2470305 7 Rb 1.2911439 0.3352183 0.0000000 0.1337007 1.1989524 0.0000000 0.0000000 0.0000000 1.2470305 8 Rb 1.2911439 -0.3352183 0.0000000 -0.1337007 1.1989524 0.0000000 0.0000000 0.0000000 1.2470305 9 Sn 0.7272456 0.0000000 0.0000000 0.0000000 0.8548147 0.0000000 0.0000000 0.0000000 4.3680951 10 Sn 0.7272456 0.0000000 0.0000000 0.0000000 0.8548147 0.0000000 0.0000000 0.0000000 4.3680951 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 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: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.834 Solver_block: 160 / 160 - Time: 0.549 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.493 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 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: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:05:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:05:46]------------------------- 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 1 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 -3.702049915000000 7.026611714999999 3.460967075000000 b 3.702049915000000 -7.026611714999999 3.460967075000000 c 3.702049915000000 7.026611714999999 -3.460967075000000 Atomic positions (fractional): 1 As 0.39504470303367 0.81956109973112 0.21460580276478 74.922 2 As 0.10495529696633 0.31956109973112 0.42451639669745 74.922 3 As 0.60495529696633 0.18043890026888 0.78539419723522 74.922 4 As 0.89504470303367 0.68043890026888 0.57548360330255 74.922 5 Rb 0.85530127674917 0.16047586981341 0.01577714656258 85.468 6 Rb 0.64469872325083 0.66047586981341 0.30517459306425 85.468 7 Rb 0.14469872325083 0.83952413018659 0.98422285343742 85.468 8 Rb 0.35530127674917 0.33952413018659 0.69482540693575 85.468 9 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 10 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.808199660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.053223429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 20.765802450000002 Atomic positions (fractional): 1 As 0.40978054986556 0.39504470303367 0.00000000000000 74.922 > 1 2 As 0.90978054986556 0.39504470303367 0.00000000000000 74.922 > 1 3 As 0.40978054986556 0.39504470303367 0.33333333333333 74.922 > 1 4 As 0.90978054986556 0.39504470303367 0.33333333333333 74.922 > 1 5 As 0.40978054986556 0.39504470303367 0.66666666666667 74.922 > 1 6 As 0.90978054986556 0.39504470303367 0.66666666666667 74.922 > 1 7 As 0.15978054986556 0.10495529696633 0.00000000000000 74.922 > 7 8 As 0.65978054986556 0.10495529696633 0.00000000000000 74.922 > 7 9 As 0.15978054986556 0.10495529696633 0.33333333333333 74.922 > 7 10 As 0.65978054986556 0.10495529696633 0.33333333333333 74.922 > 7 11 As 0.15978054986556 0.10495529696633 0.66666666666667 74.922 > 7 12 As 0.65978054986556 0.10495529696633 0.66666666666667 74.922 > 7 13 As 0.34021945013444 0.10495529696633 0.16666666666667 74.922 > 13 14 As 0.84021945013444 0.10495529696633 0.16666666666667 74.922 > 13 15 As 0.34021945013444 0.10495529696633 0.50000000000000 74.922 > 13 16 As 0.84021945013444 0.10495529696633 0.50000000000000 74.922 > 13 17 As 0.34021945013444 0.10495529696633 0.83333333333333 74.922 > 13 18 As 0.84021945013444 0.10495529696633 0.83333333333333 74.922 > 13 19 As 0.09021945013444 0.39504470303367 0.16666666666667 74.922 > 19 20 As 0.59021945013444 0.39504470303367 0.16666666666667 74.922 > 19 21 As 0.09021945013444 0.39504470303367 0.50000000000000 74.922 > 19 22 As 0.59021945013444 0.39504470303367 0.50000000000000 74.922 > 19 23 As 0.09021945013444 0.39504470303367 0.83333333333333 74.922 > 19 24 As 0.59021945013444 0.39504470303367 0.83333333333333 74.922 > 19 25 As 0.15978054986556 0.89504470303367 0.16666666666667 74.922 > 1 26 As 0.65978054986556 0.89504470303367 0.16666666666667 74.922 > 1 27 As 0.15978054986556 0.89504470303367 0.50000000000000 74.922 > 1 28 As 0.65978054986556 0.89504470303367 0.50000000000000 74.922 > 1 29 As 0.15978054986556 0.89504470303367 0.83333333333333 74.922 > 1 30 As 0.65978054986556 0.89504470303367 0.83333333333333 74.922 > 1 31 As 0.40978054986556 0.60495529696633 0.16666666666667 74.922 > 7 32 As 0.90978054986556 0.60495529696633 0.16666666666667 74.922 > 7 33 As 0.40978054986556 0.60495529696633 0.50000000000000 74.922 > 7 34 As 0.90978054986556 0.60495529696633 0.50000000000000 74.922 > 7 35 As 0.40978054986556 0.60495529696633 0.83333333333333 74.922 > 7 36 As 0.90978054986556 0.60495529696633 0.83333333333333 74.922 > 7 37 As 0.09021945013444 0.60495529696633 0.00000000000000 74.922 > 13 38 As 0.59021945013444 0.60495529696633 0.00000000000000 74.922 > 13 39 As 0.09021945013444 0.60495529696633 0.33333333333333 74.922 > 13 40 As 0.59021945013444 0.60495529696633 0.33333333333333 74.922 > 13 41 As 0.09021945013444 0.60495529696633 0.66666666666667 74.922 > 13 42 As 0.59021945013444 0.60495529696633 0.66666666666667 74.922 > 13 43 As 0.34021945013444 0.89504470303367 0.00000000000000 74.922 > 19 44 As 0.84021945013444 0.89504470303367 0.00000000000000 74.922 > 19 45 As 0.34021945013444 0.89504470303367 0.33333333333333 74.922 > 19 46 As 0.84021945013444 0.89504470303367 0.33333333333333 74.922 > 19 47 As 0.34021945013444 0.89504470303367 0.66666666666667 74.922 > 19 48 As 0.84021945013444 0.89504470303367 0.66666666666667 74.922 > 19 49 Rb 0.33023793490671 0.35530127674917 0.16666666666667 85.468 > 49 50 Rb 0.83023793490671 0.35530127674917 0.16666666666667 85.468 > 49 51 Rb 0.33023793490671 0.35530127674917 0.50000000000000 85.468 > 49 52 Rb 0.83023793490671 0.35530127674917 0.50000000000000 85.468 > 49 53 Rb 0.33023793490671 0.35530127674917 0.83333333333333 85.468 > 49 54 Rb 0.83023793490671 0.35530127674917 0.83333333333333 85.468 > 49 55 Rb 0.08023793490671 0.14469872325083 0.16666666666667 85.468 > 55 56 Rb 0.58023793490671 0.14469872325083 0.16666666666667 85.468 > 55 57 Rb 0.08023793490671 0.14469872325083 0.50000000000000 85.468 > 55 58 Rb 0.58023793490671 0.14469872325083 0.50000000000000 85.468 > 55 59 Rb 0.08023793490671 0.14469872325083 0.83333333333333 85.468 > 55 60 Rb 0.58023793490671 0.14469872325083 0.83333333333333 85.468 > 55 61 Rb 0.41976206509329 0.14469872325083 0.00000000000000 85.468 > 61 62 Rb 0.91976206509329 0.14469872325083 0.00000000000000 85.468 > 61 63 Rb 0.41976206509329 0.14469872325083 0.33333333333333 85.468 > 61 64 Rb 0.91976206509329 0.14469872325083 0.33333333333333 85.468 > 61 65 Rb 0.41976206509329 0.14469872325083 0.66666666666667 85.468 > 61 66 Rb 0.91976206509329 0.14469872325083 0.66666666666667 85.468 > 61 67 Rb 0.16976206509329 0.35530127674917 0.00000000000000 85.468 > 67 68 Rb 0.66976206509329 0.35530127674917 0.00000000000000 85.468 > 67 69 Rb 0.16976206509329 0.35530127674917 0.33333333333333 85.468 > 67 70 Rb 0.66976206509329 0.35530127674917 0.33333333333333 85.468 > 67 71 Rb 0.16976206509329 0.35530127674917 0.66666666666667 85.468 > 67 72 Rb 0.66976206509329 0.35530127674917 0.66666666666667 85.468 > 67 73 Rb 0.08023793490671 0.85530127674917 0.00000000000000 85.468 > 49 74 Rb 0.58023793490671 0.85530127674917 0.00000000000000 85.468 > 49 75 Rb 0.08023793490671 0.85530127674917 0.33333333333333 85.468 > 49 76 Rb 0.58023793490671 0.85530127674917 0.33333333333333 85.468 > 49 77 Rb 0.08023793490671 0.85530127674917 0.66666666666667 85.468 > 49 78 Rb 0.58023793490671 0.85530127674917 0.66666666666667 85.468 > 49 79 Rb 0.33023793490671 0.64469872325083 0.00000000000000 85.468 > 55 80 Rb 0.83023793490671 0.64469872325083 0.00000000000000 85.468 > 55 81 Rb 0.33023793490671 0.64469872325083 0.33333333333333 85.468 > 55 82 Rb 0.83023793490671 0.64469872325083 0.33333333333333 85.468 > 55 83 Rb 0.33023793490671 0.64469872325083 0.66666666666667 85.468 > 55 84 Rb 0.83023793490671 0.64469872325083 0.66666666666667 85.468 > 55 85 Rb 0.16976206509329 0.64469872325083 0.16666666666667 85.468 > 61 86 Rb 0.66976206509329 0.64469872325083 0.16666666666667 85.468 > 61 87 Rb 0.16976206509329 0.64469872325083 0.50000000000000 85.468 > 61 88 Rb 0.66976206509329 0.64469872325083 0.50000000000000 85.468 > 61 89 Rb 0.16976206509329 0.64469872325083 0.83333333333333 85.468 > 61 90 Rb 0.66976206509329 0.64469872325083 0.83333333333333 85.468 > 61 91 Rb 0.41976206509329 0.85530127674917 0.16666666666667 85.468 > 67 92 Rb 0.91976206509329 0.85530127674917 0.16666666666667 85.468 > 67 93 Rb 0.41976206509329 0.85530127674917 0.50000000000000 85.468 > 67 94 Rb 0.91976206509329 0.85530127674917 0.50000000000000 85.468 > 67 95 Rb 0.41976206509329 0.85530127674917 0.83333333333333 85.468 > 67 96 Rb 0.91976206509329 0.85530127674917 0.83333333333333 85.468 > 67 97 Sn 0.25000000000000 0.00000000000000 0.08333333333333 118.710 > 97 98 Sn 0.75000000000000 0.00000000000000 0.08333333333333 118.710 > 97 99 Sn 0.25000000000000 0.00000000000000 0.41666666666667 118.710 > 97 100 Sn 0.75000000000000 0.00000000000000 0.41666666666667 118.710 > 97 101 Sn 0.25000000000000 0.00000000000000 0.75000000000000 118.710 > 97 102 Sn 0.75000000000000 0.00000000000000 0.75000000000000 118.710 > 97 103 Sn 0.25000000000000 0.00000000000000 0.25000000000000 118.710 > 103 104 Sn 0.75000000000000 0.00000000000000 0.25000000000000 118.710 > 103 105 Sn 0.25000000000000 0.00000000000000 0.58333333333333 118.710 > 103 106 Sn 0.75000000000000 0.00000000000000 0.58333333333333 118.710 > 103 107 Sn 0.25000000000000 0.00000000000000 0.91666666666667 118.710 > 103 108 Sn 0.75000000000000 0.00000000000000 0.91666666666667 118.710 > 103 109 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 97 110 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 97 111 Sn 0.00000000000000 0.50000000000000 0.58333333333333 118.710 > 97 112 Sn 0.50000000000000 0.50000000000000 0.58333333333333 118.710 > 97 113 Sn 0.00000000000000 0.50000000000000 0.91666666666667 118.710 > 97 114 Sn 0.50000000000000 0.50000000000000 0.91666666666667 118.710 > 97 115 Sn 0.00000000000000 0.50000000000000 0.08333333333333 118.710 > 103 116 Sn 0.50000000000000 0.50000000000000 0.08333333333333 118.710 > 103 117 Sn 0.00000000000000 0.50000000000000 0.41666666666667 118.710 > 103 118 Sn 0.50000000000000 0.50000000000000 0.41666666666667 118.710 > 103 119 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 103 120 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1434870 0.0000000 0.0000000 0.0000000 6.0595854 0.0000000 0.0000000 0.0000000 9.5682231 -------------------------- Born effective charges -------------------------- 1 As -1.6547667 -0.4815966 0.0000000 -0.5406983 -1.6263597 0.0000000 0.0000000 0.0000000 -3.4310781 2 As -1.6547667 0.4815966 0.0000000 0.5406983 -1.6263597 0.0000000 0.0000000 0.0000000 -3.4310781 3 As -1.6547667 -0.4815966 0.0000000 -0.5406983 -1.6263597 0.0000000 0.0000000 0.0000000 -3.4310781 4 As -1.6547667 0.4815966 0.0000000 0.5406983 -1.6263597 0.0000000 0.0000000 0.0000000 -3.4310781 5 Rb 1.2911439 0.3352183 0.0000000 0.1337007 1.1989524 0.0000000 0.0000000 0.0000000 1.2470305 6 Rb 1.2911439 -0.3352183 0.0000000 -0.1337007 1.1989524 0.0000000 0.0000000 0.0000000 1.2470305 7 Rb 1.2911439 0.3352183 0.0000000 0.1337007 1.1989524 0.0000000 0.0000000 0.0000000 1.2470305 8 Rb 1.2911439 -0.3352183 0.0000000 -0.1337007 1.1989524 0.0000000 0.0000000 0.0000000 1.2470305 9 Sn 0.7272456 0.0000000 0.0000000 0.0000000 0.8548147 0.0000000 0.0000000 0.0000000 4.3680951 10 Sn 0.7272456 0.0000000 0.0000000 0.0000000 0.8548147 0.0000000 0.0000000 0.0000000 4.3680951 ---------------------------------------------------------------------------- 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] Computing fc3[ 97, 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 2026-01-07 23:05:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:05:58]------------------------- 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 1 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 -3.702049915000000 7.026611714999999 3.460967075000000 b 3.702049915000000 -7.026611714999999 3.460967075000000 c 3.702049915000000 7.026611714999999 -3.460967075000000 Atomic positions (fractional): 1 As 0.39504470303367 0.81956109973112 0.21460580276478 74.922 2 As 0.10495529696633 0.31956109973112 0.42451639669745 74.922 3 As 0.60495529696633 0.18043890026888 0.78539419723522 74.922 4 As 0.89504470303367 0.68043890026888 0.57548360330255 74.922 5 Rb 0.85530127674917 0.16047586981341 0.01577714656258 85.468 6 Rb 0.64469872325083 0.66047586981341 0.30517459306425 85.468 7 Rb 0.14469872325083 0.83952413018659 0.98422285343742 85.468 8 Rb 0.35530127674917 0.33952413018659 0.69482540693575 85.468 9 Sn 0.25000000000000 0.75000000000000 0.50000000000000 118.710 10 Sn 0.75000000000000 0.25000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.808199660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.053223429999997 0.000000000000000 c 0.000000000000000 0.000000000000000 20.765802450000002 Atomic positions (fractional): 1 As 0.40978054986556 0.39504470303367 0.00000000000000 74.922 > 1 2 As 0.90978054986556 0.39504470303367 0.00000000000000 74.922 > 1 3 As 0.40978054986556 0.39504470303367 0.33333333333333 74.922 > 1 4 As 0.90978054986556 0.39504470303367 0.33333333333333 74.922 > 1 5 As 0.40978054986556 0.39504470303367 0.66666666666667 74.922 > 1 6 As 0.90978054986556 0.39504470303367 0.66666666666667 74.922 > 1 7 As 0.15978054986556 0.10495529696633 0.00000000000000 74.922 > 7 8 As 0.65978054986556 0.10495529696633 0.00000000000000 74.922 > 7 9 As 0.15978054986556 0.10495529696633 0.33333333333333 74.922 > 7 10 As 0.65978054986556 0.10495529696633 0.33333333333333 74.922 > 7 11 As 0.15978054986556 0.10495529696633 0.66666666666667 74.922 > 7 12 As 0.65978054986556 0.10495529696633 0.66666666666667 74.922 > 7 13 As 0.34021945013444 0.10495529696633 0.16666666666667 74.922 > 13 14 As 0.84021945013444 0.10495529696633 0.16666666666667 74.922 > 13 15 As 0.34021945013444 0.10495529696633 0.50000000000000 74.922 > 13 16 As 0.84021945013444 0.10495529696633 0.50000000000000 74.922 > 13 17 As 0.34021945013444 0.10495529696633 0.83333333333333 74.922 > 13 18 As 0.84021945013444 0.10495529696633 0.83333333333333 74.922 > 13 19 As 0.09021945013444 0.39504470303367 0.16666666666667 74.922 > 19 20 As 0.59021945013444 0.39504470303367 0.16666666666667 74.922 > 19 21 As 0.09021945013444 0.39504470303367 0.50000000000000 74.922 > 19 22 As 0.59021945013444 0.39504470303367 0.50000000000000 74.922 > 19 23 As 0.09021945013444 0.39504470303367 0.83333333333333 74.922 > 19 24 As 0.59021945013444 0.39504470303367 0.83333333333333 74.922 > 19 25 As 0.15978054986556 0.89504470303367 0.16666666666667 74.922 > 1 26 As 0.65978054986556 0.89504470303367 0.16666666666667 74.922 > 1 27 As 0.15978054986556 0.89504470303367 0.50000000000000 74.922 > 1 28 As 0.65978054986556 0.89504470303367 0.50000000000000 74.922 > 1 29 As 0.15978054986556 0.89504470303367 0.83333333333333 74.922 > 1 30 As 0.65978054986556 0.89504470303367 0.83333333333333 74.922 > 1 31 As 0.40978054986556 0.60495529696633 0.16666666666667 74.922 > 7 32 As 0.90978054986556 0.60495529696633 0.16666666666667 74.922 > 7 33 As 0.40978054986556 0.60495529696633 0.50000000000000 74.922 > 7 34 As 0.90978054986556 0.60495529696633 0.50000000000000 74.922 > 7 35 As 0.40978054986556 0.60495529696633 0.83333333333333 74.922 > 7 36 As 0.90978054986556 0.60495529696633 0.83333333333333 74.922 > 7 37 As 0.09021945013444 0.60495529696633 0.00000000000000 74.922 > 13 38 As 0.59021945013444 0.60495529696633 0.00000000000000 74.922 > 13 39 As 0.09021945013444 0.60495529696633 0.33333333333333 74.922 > 13 40 As 0.59021945013444 0.60495529696633 0.33333333333333 74.922 > 13 41 As 0.09021945013444 0.60495529696633 0.66666666666667 74.922 > 13 42 As 0.59021945013444 0.60495529696633 0.66666666666667 74.922 > 13 43 As 0.34021945013444 0.89504470303367 0.00000000000000 74.922 > 19 44 As 0.84021945013444 0.89504470303367 0.00000000000000 74.922 > 19 45 As 0.34021945013444 0.89504470303367 0.33333333333333 74.922 > 19 46 As 0.84021945013444 0.89504470303367 0.33333333333333 74.922 > 19 47 As 0.34021945013444 0.89504470303367 0.66666666666667 74.922 > 19 48 As 0.84021945013444 0.89504470303367 0.66666666666667 74.922 > 19 49 Rb 0.33023793490671 0.35530127674917 0.16666666666667 85.468 > 49 50 Rb 0.83023793490671 0.35530127674917 0.16666666666667 85.468 > 49 51 Rb 0.33023793490671 0.35530127674917 0.50000000000000 85.468 > 49 52 Rb 0.83023793490671 0.35530127674917 0.50000000000000 85.468 > 49 53 Rb 0.33023793490671 0.35530127674917 0.83333333333333 85.468 > 49 54 Rb 0.83023793490671 0.35530127674917 0.83333333333333 85.468 > 49 55 Rb 0.08023793490671 0.14469872325083 0.16666666666667 85.468 > 55 56 Rb 0.58023793490671 0.14469872325083 0.16666666666667 85.468 > 55 57 Rb 0.08023793490671 0.14469872325083 0.50000000000000 85.468 > 55 58 Rb 0.58023793490671 0.14469872325083 0.50000000000000 85.468 > 55 59 Rb 0.08023793490671 0.14469872325083 0.83333333333333 85.468 > 55 60 Rb 0.58023793490671 0.14469872325083 0.83333333333333 85.468 > 55 61 Rb 0.41976206509329 0.14469872325083 0.00000000000000 85.468 > 61 62 Rb 0.91976206509329 0.14469872325083 0.00000000000000 85.468 > 61 63 Rb 0.41976206509329 0.14469872325083 0.33333333333333 85.468 > 61 64 Rb 0.91976206509329 0.14469872325083 0.33333333333333 85.468 > 61 65 Rb 0.41976206509329 0.14469872325083 0.66666666666667 85.468 > 61 66 Rb 0.91976206509329 0.14469872325083 0.66666666666667 85.468 > 61 67 Rb 0.16976206509329 0.35530127674917 0.00000000000000 85.468 > 67 68 Rb 0.66976206509329 0.35530127674917 0.00000000000000 85.468 > 67 69 Rb 0.16976206509329 0.35530127674917 0.33333333333333 85.468 > 67 70 Rb 0.66976206509329 0.35530127674917 0.33333333333333 85.468 > 67 71 Rb 0.16976206509329 0.35530127674917 0.66666666666667 85.468 > 67 72 Rb 0.66976206509329 0.35530127674917 0.66666666666667 85.468 > 67 73 Rb 0.08023793490671 0.85530127674917 0.00000000000000 85.468 > 49 74 Rb 0.58023793490671 0.85530127674917 0.00000000000000 85.468 > 49 75 Rb 0.08023793490671 0.85530127674917 0.33333333333333 85.468 > 49 76 Rb 0.58023793490671 0.85530127674917 0.33333333333333 85.468 > 49 77 Rb 0.08023793490671 0.85530127674917 0.66666666666667 85.468 > 49 78 Rb 0.58023793490671 0.85530127674917 0.66666666666667 85.468 > 49 79 Rb 0.33023793490671 0.64469872325083 0.00000000000000 85.468 > 55 80 Rb 0.83023793490671 0.64469872325083 0.00000000000000 85.468 > 55 81 Rb 0.33023793490671 0.64469872325083 0.33333333333333 85.468 > 55 82 Rb 0.83023793490671 0.64469872325083 0.33333333333333 85.468 > 55 83 Rb 0.33023793490671 0.64469872325083 0.66666666666667 85.468 > 55 84 Rb 0.83023793490671 0.64469872325083 0.66666666666667 85.468 > 55 85 Rb 0.16976206509329 0.64469872325083 0.16666666666667 85.468 > 61 86 Rb 0.66976206509329 0.64469872325083 0.16666666666667 85.468 > 61 87 Rb 0.16976206509329 0.64469872325083 0.50000000000000 85.468 > 61 88 Rb 0.66976206509329 0.64469872325083 0.50000000000000 85.468 > 61 89 Rb 0.16976206509329 0.64469872325083 0.83333333333333 85.468 > 61 90 Rb 0.66976206509329 0.64469872325083 0.83333333333333 85.468 > 61 91 Rb 0.41976206509329 0.85530127674917 0.16666666666667 85.468 > 67 92 Rb 0.91976206509329 0.85530127674917 0.16666666666667 85.468 > 67 93 Rb 0.41976206509329 0.85530127674917 0.50000000000000 85.468 > 67 94 Rb 0.91976206509329 0.85530127674917 0.50000000000000 85.468 > 67 95 Rb 0.41976206509329 0.85530127674917 0.83333333333333 85.468 > 67 96 Rb 0.91976206509329 0.85530127674917 0.83333333333333 85.468 > 67 97 Sn 0.25000000000000 0.00000000000000 0.08333333333333 118.710 > 97 98 Sn 0.75000000000000 0.00000000000000 0.08333333333333 118.710 > 97 99 Sn 0.25000000000000 0.00000000000000 0.41666666666667 118.710 > 97 100 Sn 0.75000000000000 0.00000000000000 0.41666666666667 118.710 > 97 101 Sn 0.25000000000000 0.00000000000000 0.75000000000000 118.710 > 97 102 Sn 0.75000000000000 0.00000000000000 0.75000000000000 118.710 > 97 103 Sn 0.25000000000000 0.00000000000000 0.25000000000000 118.710 > 103 104 Sn 0.75000000000000 0.00000000000000 0.25000000000000 118.710 > 103 105 Sn 0.25000000000000 0.00000000000000 0.58333333333333 118.710 > 103 106 Sn 0.75000000000000 0.00000000000000 0.58333333333333 118.710 > 103 107 Sn 0.25000000000000 0.00000000000000 0.91666666666667 118.710 > 103 108 Sn 0.75000000000000 0.00000000000000 0.91666666666667 118.710 > 103 109 Sn 0.00000000000000 0.50000000000000 0.25000000000000 118.710 > 97 110 Sn 0.50000000000000 0.50000000000000 0.25000000000000 118.710 > 97 111 Sn 0.00000000000000 0.50000000000000 0.58333333333333 118.710 > 97 112 Sn 0.50000000000000 0.50000000000000 0.58333333333333 118.710 > 97 113 Sn 0.00000000000000 0.50000000000000 0.91666666666667 118.710 > 97 114 Sn 0.50000000000000 0.50000000000000 0.91666666666667 118.710 > 97 115 Sn 0.00000000000000 0.50000000000000 0.08333333333333 118.710 > 103 116 Sn 0.50000000000000 0.50000000000000 0.08333333333333 118.710 > 103 117 Sn 0.00000000000000 0.50000000000000 0.41666666666667 118.710 > 103 118 Sn 0.50000000000000 0.50000000000000 0.41666666666667 118.710 > 103 119 Sn 0.00000000000000 0.50000000000000 0.75000000000000 118.710 > 103 120 Sn 0.50000000000000 0.50000000000000 0.75000000000000 118.710 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1434870 0.0000000 0.0000000 0.0000000 6.0595854 0.0000000 0.0000000 0.0000000 9.5682231 -------------------------- Born effective charges -------------------------- 1 As -1.6547667 -0.4815966 0.0000000 -0.5406983 -1.6263597 0.0000000 0.0000000 0.0000000 -3.4310781 2 As -1.6547667 0.4815966 0.0000000 0.5406983 -1.6263597 0.0000000 0.0000000 0.0000000 -3.4310781 3 As -1.6547667 -0.4815966 0.0000000 -0.5406983 -1.6263597 0.0000000 0.0000000 0.0000000 -3.4310781 4 As -1.6547667 0.4815966 0.0000000 0.5406983 -1.6263597 0.0000000 0.0000000 0.0000000 -3.4310781 5 Rb 1.2911439 0.3352183 0.0000000 0.1337007 1.1989524 0.0000000 0.0000000 0.0000000 1.2470305 6 Rb 1.2911439 -0.3352183 0.0000000 -0.1337007 1.1989524 0.0000000 0.0000000 0.0000000 1.2470305 7 Rb 1.2911439 0.3352183 0.0000000 0.1337007 1.1989524 0.0000000 0.0000000 0.0000000 1.2470305 8 Rb 1.2911439 -0.3352183 0.0000000 -0.1337007 1.1989524 0.0000000 0.0000000 0.0000000 1.2470305 9 Sn 0.7272456 0.0000000 0.0000000 0.0000000 0.8548147 0.0000000 0.0000000 0.0000000 4.3680951 10 Sn 0.7272456 0.0000000 0.0000000 0.0000000 0.8548147 0.0000000 0.0000000 0.0000000 4.3680951 ---------------------------------------------------------------------------- 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: [ 1 7 56 ] Grid generation matrix: [ 0 7 7 ] [ 4 0 4 ] [ 7 7 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: 0.58, Number of G-points: 285, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.132 ( 0.000 0.000 0.000) 0.000 1.316 ( 0.000 0.000 0.000) 0.000 1.507 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.675 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.221 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.917 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.351 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.649 ( 0.000 0.000 0.000) 0.000 6.360 ( 0.000 0.000 0.000) 0.000 6.605 ( 0.000 0.000 0.000) 0.000 6.840 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 12.656 -0.000 -3.844) 13.227 0.488 ( 14.490 -0.000 -7.932) 16.519 0.796 ( 10.830 -0.000 -25.291) 27.512 1.128 ( 1.625 -0.000 1.503) 2.214 1.485 ( -5.651 0.000 -5.973) 8.223 1.496 ( -3.925 0.000 0.185) 3.930 1.500 ( -7.421 0.000 -1.005) 7.489 1.574 ( -2.872 0.000 3.811) 4.772 1.655 ( 0.212 -0.000 1.995) 2.006 1.712 ( 1.148 -0.000 -1.944) 2.258 1.776 ( -6.761 0.000 -4.692) 8.229 1.841 ( 5.570 -0.000 1.534) 5.777 2.137 ( -1.484 0.000 -0.617) 1.607 2.171 ( -3.249 0.000 2.615) 4.171 2.273 ( 1.106 -0.000 2.705) 2.922 2.317 ( 2.626 -0.000 -0.800) 2.745 2.476 ( 5.191 -0.000 -6.403) 8.243 2.487 ( 6.099 -0.000 4.109) 7.354 2.592 ( 1.800 -0.000 1.910) 2.625 2.774 ( -2.140 0.000 1.948) 2.894 2.922 ( -0.226 -0.000 1.866) 1.880 3.947 ( 0.435 -0.000 14.988) 14.994 4.828 ( -0.427 0.000 -8.491) 8.502 5.293 ( 0.432 -0.000 -0.680) 0.806 5.420 ( -0.197 -0.000 0.631) 0.661 5.594 ( -1.803 0.000 2.436) 3.031 6.040 ( -18.579 0.000 -23.816) 30.205 6.504 ( 1.449 -0.000 0.566) 1.555 6.571 ( -0.409 -0.000 2.428) 2.463 6.808 ( 0.236 -0.000 3.294) 3.303 ======================= Grid point 2 (3/80) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 13.006 -0.000 -5.796) 14.239 0.859 ( 9.744 -0.000 -5.055) 10.977 1.157 ( 3.128 -0.000 -0.211) 3.135 1.242 ( -0.748 0.000 -1.253) 1.459 1.391 ( -3.084 0.000 3.946) 5.008 1.413 ( -3.714 0.000 -1.317) 3.940 1.436 ( -3.639 0.000 2.942) 4.680 1.540 ( 0.086 0.000 -6.444) 6.444 1.634 ( 0.469 -0.000 -0.849) 0.969 1.705 ( -8.651 0.000 -5.113) 10.049 1.819 ( 0.279 0.000 -4.314) 4.323 1.913 ( 2.361 -0.000 0.174) 2.368 2.042 ( -2.958 0.000 -4.065) 5.028 2.161 ( 1.214 -0.000 -1.087) 1.630 2.270 ( 0.617 -0.000 0.359) 0.714 2.372 ( 1.270 -0.000 0.194) 1.285 2.522 ( 2.147 -0.000 2.164) 3.049 2.568 ( 0.884 -0.000 0.415) 0.976 2.677 ( 0.551 0.000 -2.570) 2.628 2.695 ( 0.702 -0.000 -0.688) 0.983 2.877 ( -1.744 0.000 0.322) 1.774 3.577 ( 0.694 -0.000 21.196) 21.207 5.015 ( -0.368 0.000 -9.969) 9.976 5.322 ( 0.566 -0.000 -1.139) 1.272 5.398 ( -0.291 -0.000 1.076) 1.115 5.504 ( -0.937 -0.000 3.668) 3.786 6.189 ( -7.312 0.000 -14.697) 16.415 6.518 ( 0.848 -0.000 2.505) 2.645 6.528 ( -0.344 0.000 -1.534) 1.572 6.714 ( 0.164 -0.000 6.252) 6.254 ======================= Grid point 3 (4/80) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 10.707 -0.000 -3.889) 11.391 1.063 ( 0.832 0.000 -4.539) 4.615 1.202 ( 1.982 -0.000 1.384) 2.417 1.231 ( 4.439 -0.000 5.201) 6.838 1.247 ( -2.758 0.000 0.364) 2.782 1.293 ( -7.382 0.000 0.778) 7.423 1.355 ( -1.574 0.000 -3.111) 3.487 1.523 ( -4.520 0.000 4.925) 6.685 1.678 ( -5.830 0.000 -5.413) 7.956 1.681 ( 2.931 -0.000 2.162) 3.642 1.789 ( 2.869 -0.000 0.002) 2.869 1.890 ( -2.670 0.000 1.751) 3.193 2.220 ( 2.843 -0.000 -0.275) 2.856 2.256 ( -1.938 0.000 -1.832) 2.667 2.339 ( 1.219 0.000 -5.775) 5.902 2.363 ( -0.276 0.000 0.480) 0.554 2.523 ( 1.245 0.000 -5.775) 5.908 2.629 ( -1.423 0.000 1.325) 1.944 2.670 ( 1.543 0.000 -8.878) 9.011 2.789 ( 0.725 -0.000 -1.306) 1.493 2.850 ( -0.781 0.000 -0.752) 1.084 3.120 ( -0.035 -0.000 22.888) 22.888 5.212 ( 0.008 0.000 -8.934) 8.934 5.354 ( 0.031 -0.000 3.916) 3.917 5.358 ( 0.564 -0.000 -1.240) 1.363 5.409 ( -0.804 -0.000 3.234) 3.332 6.366 ( -2.354 0.000 -11.431) 11.671 6.509 ( 1.717 -0.000 1.385) 2.205 6.537 ( -2.077 0.000 -1.361) 2.483 6.562 ( 1.007 -0.000 8.921) 8.977 ======================= Grid point 7 (5/80) ======================= q-point: (-0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( -0.000 -19.945 -3.751) 20.295 0.564 ( -0.000 -2.988 -10.471) 10.889 1.084 ( -0.000 -0.015 -0.332) 0.332 1.241 ( -0.000 0.304 -16.912) 16.915 1.391 ( 0.000 3.876 3.975) 5.552 1.403 ( 0.000 6.085 -1.093) 6.183 1.508 ( 0.000 5.090 3.992) 6.469 1.525 ( 0.000 1.721 5.115) 5.397 1.733 ( -0.000 -5.070 1.157) 5.200 1.816 ( -0.000 -2.655 -1.524) 3.061 1.866 ( -0.000 0.051 -10.020) 10.020 1.977 ( -0.000 -3.837 -4.745) 6.102 2.115 ( 0.000 2.612 1.193) 2.871 2.158 ( 0.000 0.784 -1.299) 1.518 2.252 ( -0.000 -0.249 -3.246) 3.255 2.334 ( -0.000 -0.197 0.136) 0.239 2.440 ( -0.000 -5.713 0.029) 5.713 2.475 ( 0.000 5.423 -1.239) 5.563 2.630 ( -0.000 -2.568 -4.460) 5.146 2.734 ( 0.000 0.629 3.614) 3.669 2.900 ( 0.000 2.262 0.452) 2.307 3.547 ( 0.000 0.743 21.731) 21.743 5.032 ( -0.000 -0.267 -9.832) 9.835 5.306 ( -0.000 0.061 -1.058) 1.059 5.398 ( 0.000 0.737 0.922) 1.180 5.516 ( 0.000 0.550 4.834) 4.865 6.397 ( 0.000 8.605 -7.855) 11.651 6.398 ( -0.000 0.187 -1.728) 1.738 6.601 ( -0.000 -2.606 2.418) 3.556 6.731 ( 0.000 -1.661 5.010) 5.278 ======================= Grid point 8 (6/80) ======================= q-point: (-0.41 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 4.959 -10.027 -4.945) 12.231 0.845 ( 6.453 -1.443 -6.950) 9.593 1.124 ( 1.301 -0.513 -1.984) 2.428 1.236 ( -1.669 2.318 4.653) 5.460 1.354 ( -1.841 -1.516 3.599) 4.317 1.388 ( -2.065 4.392 2.443) 5.434 1.433 ( -0.010 -0.291 1.136) 1.173 1.532 ( 0.290 7.514 -2.395) 7.892 1.675 ( -0.267 -3.926 0.198) 3.940 1.848 ( -1.102 3.840 1.043) 4.129 1.966 ( -3.985 -5.073 -1.012) 6.530 2.013 ( -5.170 -4.979 -2.991) 7.776 2.098 ( -1.415 4.042 -2.779) 5.105 2.246 ( 3.345 1.177 -1.439) 3.827 2.342 ( 1.798 -0.658 -3.465) 3.959 2.407 ( -2.765 -5.059 -1.913) 6.075 2.468 ( 2.523 3.025 -2.337) 4.581 2.540 ( 1.697 1.868 -8.936) 9.286 2.659 ( -0.154 1.090 -0.635) 1.271 2.749 ( 1.528 -3.076 -3.164) 4.670 2.868 ( -0.173 1.462 2.208) 2.654 3.080 ( 1.094 0.820 23.532) 23.572 5.222 ( -0.310 -0.124 -8.674) 8.680 5.332 ( 0.495 0.078 -0.545) 0.741 5.369 ( -0.467 -0.007 2.267) 2.314 5.407 ( 0.404 0.392 4.961) 4.993 6.432 ( -0.451 1.038 -2.274) 2.541 6.453 ( 0.728 0.107 0.044) 0.737 6.596 ( -1.933 -1.017 2.798) 3.549 6.621 ( -1.583 0.582 -0.708) 1.829 ======================= Grid point 9 (7/80) ======================= q-point: ( 0.45 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.870 ( 9.251 -3.279 0.089) 9.815 1.027 ( 3.724 3.117 -0.797) 4.921 1.137 ( -0.692 -1.485 1.934) 2.534 1.186 ( 1.560 0.265 0.318) 1.613 1.269 ( -1.601 -0.624 1.318) 2.166 1.343 ( -0.189 -2.787 1.886) 3.370 1.384 ( 0.210 1.861 -2.541) 3.156 1.552 ( -1.982 3.258 -0.999) 3.942 1.622 ( -7.750 -1.158 3.723) 8.676 1.766 ( -1.202 2.858 -4.401) 5.383 1.910 ( -3.527 -1.637 0.650) 3.942 2.026 ( -3.445 -6.049 -1.860) 7.206 2.100 ( 2.244 4.261 -1.231) 4.970 2.265 ( -0.592 6.018 1.890) 6.335 2.327 ( 0.123 -3.481 6.305) 7.203 2.413 ( -0.862 -2.155 0.193) 2.329 2.510 ( 4.138 0.567 0.241) 4.184 2.583 ( -0.112 2.071 2.579) 3.310 2.656 ( 0.472 -0.009 12.300) 12.309 2.804 ( 0.234 -1.030 2.471) 2.687 2.823 ( 1.264 -0.965 0.057) 1.591 3.075 ( 1.939 -0.393 -23.406) 23.490 5.223 ( -0.481 0.180 8.419) 8.435 5.354 ( 0.661 0.613 0.476) 1.020 5.365 ( 0.492 -0.591 -0.416) 0.874 5.378 ( -0.276 -0.453 -4.839) 4.868 6.360 ( -1.196 -1.359 11.429) 11.571 6.456 ( 1.949 -0.573 0.550) 2.104 6.546 ( -0.853 0.289 -3.715) 3.822 6.656 ( -3.082 1.496 -5.551) 6.523 ======================= Grid point 10 (8/80) ======================= q-point: ( 0.30 -0.02 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 1.878 3.192 2.368) 4.396 1.108 ( 3.931 0.387 3.493) 5.273 1.118 ( 2.146 -0.961 0.991) 2.552 1.157 ( -0.287 -2.156 3.744) 4.330 1.224 ( 3.092 -1.804 1.438) 3.858 1.338 ( -1.700 -2.846 0.583) 3.366 1.435 ( -2.992 0.660 -0.888) 3.190 1.458 ( 0.771 2.032 1.642) 2.724 1.506 ( -4.016 4.009 -1.766) 5.943 1.791 ( -2.051 -2.671 1.330) 3.620 1.896 ( -0.630 0.449 -3.719) 3.798 1.951 ( 0.759 -0.743 5.768) 5.865 2.037 ( -2.497 -3.485 5.064) 6.635 2.212 ( -3.062 5.683 -0.546) 6.479 2.280 ( 3.151 3.523 -2.067) 5.158 2.384 ( -1.224 -2.294 0.706) 2.694 2.504 ( 0.309 -3.117 -0.766) 3.225 2.569 ( 0.681 2.032 1.973) 2.913 2.612 ( 2.277 0.955 -0.646) 2.552 2.740 ( 0.514 -1.106 4.535) 4.696 2.840 ( 0.692 -1.279 0.072) 1.456 3.574 ( 0.851 -0.103 -21.242) 21.260 5.021 ( -0.509 0.056 9.758) 9.771 5.330 ( 0.234 0.050 1.474) 1.494 5.382 ( 0.551 -0.318 -0.254) 0.685 5.468 ( 0.218 -0.112 -2.829) 2.840 6.046 ( 0.010 -0.815 16.418) 16.438 6.488 ( 1.341 0.388 0.085) 1.398 6.574 ( -1.570 0.149 -1.726) 2.338 6.746 ( -1.271 0.275 -6.370) 6.501 ======================= Grid point 12 (9/80) ======================= q-point: ( 0.16 -0.02 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -11.039 -1.279 2.338) 11.356 0.926 ( -8.865 -2.121 9.927) 13.477 1.100 ( 8.071 1.431 7.772) 11.295 1.168 ( 1.554 1.115 4.422) 4.818 1.190 ( 5.508 3.617 2.899) 7.199 1.342 ( 6.648 -1.912 0.163) 6.919 1.387 ( -9.763 -0.175 0.420) 9.774 1.430 ( 4.010 2.222 0.610) 4.625 1.556 ( -0.651 -0.762 -5.125) 5.222 1.757 ( -0.993 -8.091 0.762) 8.187 1.797 ( -1.087 0.919 0.047) 1.425 1.976 ( -1.069 -0.275 -0.455) 1.194 2.031 ( 1.431 4.731 -1.677) 5.219 2.168 ( -3.967 0.194 -4.178) 5.764 2.327 ( -1.113 -1.513 1.933) 2.696 2.389 ( 1.734 -0.782 -2.008) 2.766 2.510 ( -1.068 2.350 2.571) 3.644 2.596 ( 0.771 -0.107 0.722) 1.062 2.645 ( 0.119 -1.014 0.870) 1.341 2.668 ( 2.814 1.463 -1.464) 3.493 2.858 ( 1.023 0.127 -0.564) 1.175 3.960 ( -0.065 0.055 -14.830) 14.830 4.821 ( -0.052 -0.288 8.449) 8.454 5.307 ( -0.114 0.118 0.865) 0.881 5.397 ( 0.666 0.252 0.028) 0.713 5.486 ( 1.377 0.311 3.897) 4.145 5.745 ( 1.075 0.247 11.762) 11.813 6.497 ( -0.228 1.224 0.009) 1.245 6.586 ( 0.089 -1.276 -1.213) 1.763 6.836 ( -0.633 -0.422 -3.706) 3.784 ======================= Grid point 13 (10/80) ======================= q-point: ( 0.02 -0.02 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -11.515 -1.055 0.000) 11.563 0.572 ( -10.538 -6.662 0.000) 12.467 1.053 ( -19.360 -3.993 0.000) 19.768 1.117 ( 1.295 2.585 0.000) 2.892 1.187 ( 4.483 -0.713 -0.000) 4.540 1.240 ( 1.538 7.822 0.000) 7.972 1.481 ( 4.702 0.418 -0.000) 4.721 1.529 ( 8.429 1.277 -0.000) 8.525 1.623 ( 1.518 -1.551 -0.000) 2.170 1.762 ( 1.003 -9.193 -0.000) 9.248 1.769 ( -2.422 -0.341 0.000) 2.446 1.982 ( -0.427 -2.521 -0.000) 2.557 2.041 ( 0.512 7.137 0.000) 7.156 2.231 ( -1.397 -4.491 -0.000) 4.703 2.271 ( 1.486 1.790 0.000) 2.326 2.385 ( -3.454 -0.365 0.000) 3.473 2.475 ( -2.161 3.181 0.000) 3.846 2.490 ( -1.703 0.502 0.000) 1.776 2.648 ( -1.201 1.391 0.000) 1.838 2.812 ( 5.164 -4.069 -0.000) 6.574 2.917 ( 3.130 6.615 0.000) 7.318 4.131 ( -0.345 -0.155 0.000) 0.378 4.718 ( 0.402 -0.254 -0.000) 0.476 5.291 ( -0.482 0.318 0.000) 0.577 5.363 ( -0.259 -0.701 -0.000) 0.747 5.416 ( 0.225 0.890 0.000) 0.918 5.653 ( -0.158 0.024 0.000) 0.160 6.481 ( -1.581 2.400 0.000) 2.874 6.629 ( 2.647 -2.767 -0.000) 3.829 6.866 ( -0.320 -1.183 -0.000) 1.226 ======================= Grid point 14 (11/80) ======================= q-point: (-0.13 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( -7.020 -8.712 -5.095) 12.294 0.594 ( -8.204 -10.935 -8.162) 15.922 0.831 ( -11.746 -4.682 -20.163) 23.800 1.121 ( -1.110 1.084 0.252) 1.572 1.294 ( 1.363 10.923 -3.308) 11.494 1.447 ( 8.516 4.219 -5.501) 10.981 1.539 ( 2.699 2.351 1.379) 3.836 1.571 ( 1.104 0.462 2.984) 3.215 1.669 ( -1.737 2.037 -0.554) 2.733 1.731 ( 3.356 -3.294 0.705) 4.755 1.825 ( 3.221 -7.093 -3.532) 8.553 1.921 ( -3.531 -6.710 1.677) 7.766 2.071 ( 3.665 6.507 1.838) 7.691 2.181 ( 2.828 -0.867 2.508) 3.878 2.252 ( -3.661 0.607 0.735) 3.783 2.353 ( -2.163 -1.199 -2.124) 3.260 2.457 ( -5.390 2.295 -5.181) 7.820 2.479 ( -1.922 -1.051 1.032) 2.422 2.588 ( -2.259 0.234 -0.013) 2.271 2.814 ( 2.612 -2.082 6.964) 7.724 2.894 ( 0.457 2.695 0.308) 2.751 3.942 ( -0.570 0.532 15.109) 15.129 4.833 ( 0.364 -0.438 -8.428) 8.447 5.292 ( -0.422 0.120 -0.709) 0.834 5.412 ( 0.149 0.858 0.556) 1.033 5.579 ( 1.930 1.706 1.300) 2.885 5.932 ( 10.508 9.246 -25.610) 29.186 6.432 ( -3.383 2.639 -0.324) 4.303 6.654 ( 3.202 -4.067 3.942) 6.507 6.822 ( -0.349 -1.346 3.382) 3.657 ======================= Grid point 15 (12/80) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -0.000 -3.134 6.553) 7.264 0.852 ( 0.000 9.885 -1.487) 9.997 1.125 ( 0.000 0.739 2.600) 2.703 1.217 ( -0.000 -1.458 -5.978) 6.153 1.336 ( -0.000 -3.884 2.193) 4.460 1.357 ( -0.000 -6.345 2.119) 6.690 1.428 ( 0.000 2.129 -2.001) 2.922 1.440 ( 0.000 3.985 -1.031) 4.116 1.763 ( -0.000 -5.830 0.174) 5.833 1.790 ( 0.000 5.962 -2.429) 6.438 2.085 ( 0.000 0.344 3.720) 3.736 2.100 ( 0.000 0.080 0.944) 0.947 2.159 ( 0.000 4.805 1.257) 4.967 2.170 ( -0.000 -1.567 0.489) 1.642 2.327 ( -0.000 -6.860 4.072) 7.978 2.350 ( 0.000 3.614 -0.018) 3.614 2.479 ( 0.000 -2.346 10.909) 11.159 2.543 ( 0.000 5.226 0.263) 5.233 2.640 ( 0.000 -0.925 3.791) 3.902 2.786 ( 0.000 2.173 4.214) 4.741 2.824 ( -0.000 -3.039 -2.489) 3.928 3.046 ( -0.000 -1.588 -23.737) 23.790 5.230 ( 0.000 0.402 8.357) 8.367 5.327 ( 0.000 0.217 0.467) 0.516 5.365 ( -0.000 -0.761 -0.753) 1.070 5.398 ( -0.000 -0.418 -5.442) 5.458 6.419 ( -0.000 -1.457 1.669) 2.215 6.433 ( 0.000 -0.724 2.821) 2.913 6.591 ( -0.000 -2.248 1.512) 2.709 6.675 ( 0.000 3.488 -4.805) 5.938 ======================= Grid point 16 (13/80) ======================= q-point: ( 0.32 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 4.617 3.328 6.349) 8.527 0.886 ( 3.552 9.353 1.333) 10.093 1.103 ( 1.471 0.369 2.573) 2.986 1.183 ( -2.149 -4.214 5.789) 7.476 1.265 ( -0.545 -3.501 5.071) 6.186 1.370 ( 1.258 -2.144 -3.202) 4.053 1.456 ( -0.409 -0.256 -2.662) 2.705 1.533 ( 1.382 1.102 -1.986) 2.659 1.727 ( -4.944 -0.952 -0.694) 5.082 1.806 ( 0.044 1.806 11.028) 11.175 1.878 ( -1.108 -1.652 0.611) 2.081 2.008 ( -3.244 1.145 1.832) 3.897 2.101 ( -0.663 8.580 3.223) 9.189 2.159 ( -2.496 0.275 0.208) 2.519 2.213 ( 0.484 -3.753 -0.633) 3.837 2.408 ( 5.525 -1.041 1.579) 5.840 2.432 ( 3.372 -1.940 0.756) 3.963 2.530 ( -1.383 4.724 -0.473) 4.945 2.639 ( -1.217 -2.387 -0.857) 2.814 2.714 ( 0.140 -0.169 2.358) 2.368 2.851 ( 0.494 -2.885 -0.167) 2.932 3.540 ( 0.966 -1.000 -21.768) 21.812 5.035 ( -0.435 0.556 9.682) 9.708 5.310 ( 0.516 -0.013 1.233) 1.337 5.381 ( 0.109 -1.045 -0.635) 1.227 5.496 ( -0.460 -1.110 -3.872) 4.054 6.196 ( -3.962 -5.999 15.412) 17.006 6.421 ( 2.070 -0.837 0.677) 2.333 6.622 ( -1.731 2.094 -3.954) 4.798 6.765 ( -0.398 1.977 -4.687) 5.103 ======================= Grid point 17 (14/80) ======================= q-point: ( 0.18 -0.04 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 8.237 4.737 4.397) 10.470 0.831 ( 5.768 4.296 12.437) 14.367 1.075 ( 6.396 -4.716 4.615) 9.190 1.107 ( 2.079 -3.156 2.367) 4.459 1.206 ( -2.612 -0.838 1.627) 3.190 1.274 ( -1.787 1.097 6.311) 6.650 1.471 ( -2.396 1.025 -0.456) 2.645 1.501 ( -4.075 -1.998 -0.547) 4.571 1.629 ( -3.496 2.728 -2.430) 5.057 1.746 ( 1.872 -0.614 -1.806) 2.672 1.905 ( -0.499 -4.121 1.737) 4.500 1.930 ( -1.115 6.074 -1.050) 6.264 2.041 ( -2.857 3.949 0.437) 4.894 2.176 ( 0.322 3.080 -4.445) 5.417 2.282 ( 2.167 -1.818 -1.944) 3.432 2.428 ( 3.307 1.201 3.290) 4.817 2.468 ( -1.681 -0.798 0.205) 1.872 2.527 ( 4.706 -0.836 3.254) 5.782 2.637 ( 1.639 0.106 0.728) 1.797 2.693 ( -4.698 -5.440 -4.095) 8.272 2.858 ( -0.170 -0.927 -0.167) 0.958 3.947 ( 0.841 -0.506 -15.174) 15.206 4.834 ( -0.509 0.486 8.435) 8.464 5.298 ( 0.502 -0.214 0.932) 1.080 5.392 ( -0.043 -0.991 -0.231) 1.018 5.502 ( -1.638 -1.584 3.678) 4.327 5.759 ( -1.605 -1.401 14.119) 14.279 6.457 ( 1.933 -0.415 -0.010) 1.977 6.639 ( -2.783 1.349 -2.021) 3.694 6.850 ( -0.232 1.221 -3.542) 3.754 ======================= Grid point 18 (15/80) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 6.823 0.275 -0.000) 6.828 0.860 ( 8.472 4.604 -0.000) 9.642 1.027 ( -5.134 0.308 0.000) 5.143 1.056 ( -4.082 -3.977 -0.000) 5.699 1.135 ( 0.638 -1.417 -0.000) 1.554 1.294 ( 3.554 -4.792 -0.000) 5.966 1.381 ( -4.398 1.651 0.000) 4.698 1.520 ( 2.256 3.480 0.000) 4.147 1.630 ( -1.220 1.321 0.000) 1.798 1.807 ( 1.119 -0.103 -0.000) 1.124 1.882 ( 0.857 -2.291 -0.000) 2.446 1.919 ( -1.140 3.983 0.000) 4.143 1.967 ( -2.900 0.173 0.000) 2.905 2.224 ( -0.312 -0.774 -0.000) 0.835 2.376 ( 3.217 4.484 0.000) 5.518 2.434 ( -1.981 -2.044 -0.000) 2.846 2.438 ( 1.398 0.020 -0.000) 1.399 2.538 ( 2.197 0.115 -0.000) 2.200 2.644 ( -0.502 -2.619 -0.000) 2.667 2.668 ( -2.456 -2.002 -0.000) 3.168 2.854 ( -0.081 -0.187 -0.000) 0.204 4.137 ( 0.226 -0.126 -0.000) 0.259 4.716 ( -0.268 0.143 0.000) 0.304 5.294 ( 0.264 -0.090 -0.000) 0.279 5.385 ( 0.363 0.951 0.000) 1.018 5.392 ( -0.241 -1.129 -0.000) 1.155 5.655 ( 0.066 -0.018 -0.000) 0.069 6.483 ( 0.680 -0.185 -0.000) 0.705 6.616 ( -1.228 0.367 0.000) 1.282 6.884 ( -0.174 0.487 0.000) 0.517 ======================= Grid point 19 (16/80) ======================= q-point: (-0.11 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -7.537 -2.794 -1.806) 8.238 0.969 ( -7.899 -2.524 -11.173) 13.914 1.069 ( 6.099 1.724 -4.542) 7.797 1.116 ( 4.228 2.705 -5.986) 7.812 1.163 ( -1.723 1.174 -4.276) 4.757 1.314 ( -2.729 5.141 -2.288) 6.254 1.378 ( 3.386 -1.420 0.177) 3.675 1.469 ( 0.967 -3.124 3.801) 5.014 1.575 ( 1.504 -1.281 5.043) 5.416 1.781 ( -1.352 0.702 0.529) 1.613 1.888 ( 1.065 -1.730 0.223) 2.044 1.927 ( 0.214 0.345 -0.959) 1.042 1.995 ( 0.874 -1.274 -2.093) 2.602 2.195 ( -1.079 -1.778 4.037) 4.542 2.322 ( -1.724 0.258 2.445) 3.003 2.417 ( 2.588 0.281 0.023) 2.603 2.479 ( -1.749 -0.431 -1.679) 2.463 2.600 ( -2.044 0.538 -2.624) 3.370 2.612 ( 2.703 2.622 3.457) 5.112 2.662 ( -0.584 0.134 -2.378) 2.452 2.856 ( 0.054 0.345 -0.119) 0.369 3.958 ( -0.323 0.160 15.009) 15.014 4.826 ( 0.248 -0.192 -8.520) 8.526 5.305 ( -0.209 0.084 -0.947) 0.973 5.391 ( 0.028 0.387 0.027) 0.389 5.479 ( 0.594 0.410 -3.761) 3.829 5.740 ( 0.450 0.282 -11.065) 11.077 6.483 ( -0.711 0.181 -0.034) 0.735 6.602 ( 0.994 -0.449 1.266) 1.671 6.844 ( 0.202 -0.488 3.690) 3.727 ======================= Grid point 20 (17/80) ======================= q-point: (-0.25 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -6.929 -4.413 -5.005) 9.619 0.986 ( -6.413 -3.299 -3.325) 7.942 1.124 ( 0.157 1.740 -1.575) 2.352 1.174 ( -2.111 2.863 -1.086) 3.719 1.238 ( 1.632 1.679 -2.884) 3.715 1.390 ( -0.673 2.614 0.030) 2.700 1.447 ( 0.814 -0.033 3.140) 3.244 1.523 ( 3.095 -1.094 -1.699) 3.696 1.590 ( 8.533 -0.170 0.182) 8.536 1.810 ( -0.415 -1.682 -4.854) 5.154 1.886 ( -1.884 3.897 -1.324) 4.526 1.966 ( 1.172 -2.552 -3.026) 4.128 2.075 ( 2.221 -3.443 -5.388) 6.769 2.116 ( 0.499 -7.016 0.652) 7.064 2.234 ( -1.249 5.143 2.715) 5.948 2.469 ( 1.915 1.638 0.048) 2.521 2.490 ( -2.350 -2.377 -2.266) 4.038 2.532 ( -3.589 -0.972 1.211) 3.910 2.603 ( 1.797 3.968 1.570) 4.631 2.732 ( -1.272 -0.342 -4.484) 4.673 2.857 ( -0.116 1.484 0.174) 1.499 3.561 ( -1.095 0.670 21.460) 21.499 5.025 ( 0.469 -0.462 -9.693) 9.715 5.322 ( -0.575 0.002 -1.323) 1.443 5.384 ( -0.201 0.718 0.483) 0.889 5.484 ( 0.702 0.885 3.356) 3.541 6.116 ( 3.829 3.161 -16.461) 17.194 6.460 ( -1.839 0.815 -0.371) 2.045 6.588 ( 1.504 -1.588 2.724) 3.493 6.752 ( 0.820 -1.421 5.709) 5.940 ======================= Grid point 21 (18/80) ======================= q-point: (-0.39 -0.04 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -3.396 -0.009 -6.247) 7.110 0.888 ( -3.705 -5.296 1.990) 6.762 1.138 ( -1.248 -0.890 -2.157) 2.646 1.199 ( 1.635 1.722 2.935) 3.775 1.313 ( 1.026 2.620 -1.724) 3.300 1.379 ( 0.636 1.068 4.055) 4.241 1.398 ( -0.245 3.475 -4.226) 5.477 1.478 ( -1.545 -4.156 3.278) 5.514 1.737 ( 2.716 1.174 -1.469) 3.304 1.782 ( 0.955 -0.410 2.875) 3.057 2.023 ( 4.618 2.495 -2.242) 5.708 2.038 ( 4.245 -3.857 -0.520) 5.759 2.150 ( 0.798 -6.826 -1.770) 7.097 2.182 ( -0.032 5.302 1.052) 5.406 2.351 ( -1.596 0.762 -9.879) 10.037 2.415 ( -5.036 1.278 0.450) 5.215 2.479 ( -0.569 1.076 -4.601) 4.759 2.524 ( 1.957 -3.340 0.295) 3.883 2.645 ( -0.724 0.223 -7.326) 7.365 2.794 ( -0.723 -1.633 -3.822) 4.218 2.832 ( -0.676 2.389 2.027) 3.205 3.059 ( -1.244 1.371 23.717) 23.789 5.226 ( 0.353 -0.330 -8.445) 8.459 5.333 ( -0.530 -0.263 -0.231) 0.635 5.365 ( -0.082 0.421 0.872) 0.971 5.397 ( 0.071 0.681 5.046) 5.092 6.409 ( 0.835 1.356 -4.859) 5.113 6.446 ( -1.095 0.993 -1.047) 1.812 6.573 ( 1.599 1.436 -0.990) 2.366 6.660 ( 1.521 -3.060 5.336) 6.337 ======================= Grid point 22 (19/80) ======================= q-point: ( 0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 0.000 6.918 9.628) 11.856 0.487 ( 0.000 23.485 1.585) 23.538 0.716 ( 0.000 3.162 29.298) 29.468 1.112 ( -0.000 -0.631 -0.755) 0.983 1.309 ( -0.000 -12.210 3.744) 12.771 1.533 ( -0.000 -2.353 -6.298) 6.723 1.569 ( -0.000 -7.396 1.599) 7.567 1.602 ( -0.000 -4.383 6.200) 7.592 1.637 ( -0.000 -0.035 -4.756) 4.756 1.781 ( 0.000 5.159 1.800) 5.464 1.862 ( 0.000 5.721 -3.298) 6.603 1.872 ( 0.000 6.231 5.120) 8.065 2.143 ( -0.000 -5.860 -1.415) 6.029 2.163 ( -0.000 -0.641 -1.977) 2.078 2.230 ( 0.000 1.945 -0.197) 1.955 2.324 ( -0.000 -0.889 0.911) 1.273 2.396 ( 0.000 -1.483 6.530) 6.696 2.441 ( 0.000 6.823 -0.027) 6.823 2.567 ( -0.000 -1.271 1.163) 1.723 2.840 ( 0.000 2.690 -7.663) 8.121 2.898 ( -0.000 -2.621 0.427) 2.655 3.936 ( -0.000 -0.686 -15.110) 15.126 4.836 ( 0.000 0.369 8.521) 8.529 5.287 ( 0.000 -0.111 0.665) 0.674 5.414 ( -0.000 -0.907 -0.590) 1.082 5.597 ( -0.000 -1.552 -2.798) 3.200 6.088 ( -0.000 -21.216 24.880) 32.697 6.375 ( 0.000 0.641 0.650) 0.913 6.700 ( 0.000 4.413 -6.381) 7.759 6.815 ( -0.000 0.973 -2.977) 3.132 ======================= Grid point 23 (20/80) ======================= q-point: ( 0.05 -0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 11.969 2.748 -0.000) 12.280 0.383 ( 9.719 9.723 0.000) 13.747 0.680 ( 16.972 16.022 0.000) 23.340 1.099 ( 1.424 -4.229 -0.000) 4.463 1.263 ( -0.887 -12.293 -0.000) 12.325 1.299 ( -5.420 2.649 0.000) 6.032 1.553 ( -3.429 -3.145 -0.000) 4.653 1.638 ( 0.891 -1.245 -0.000) 1.531 1.663 ( -4.466 -2.228 0.000) 4.991 1.738 ( 0.078 2.541 0.000) 2.543 1.782 ( -1.269 10.647 0.000) 10.723 1.951 ( 2.594 6.692 0.000) 7.177 2.094 ( -5.077 -5.667 -0.000) 7.609 2.227 ( -0.591 2.730 0.000) 2.793 2.291 ( -0.057 -1.853 -0.000) 1.854 2.320 ( 2.368 -0.005 -0.000) 2.368 2.351 ( 8.738 -4.297 -0.000) 9.738 2.491 ( 0.703 -1.394 -0.000) 1.561 2.604 ( 3.568 -1.966 -0.000) 4.073 2.879 ( -1.680 0.966 0.000) 1.937 3.001 ( -5.432 -4.450 -0.000) 7.022 4.122 ( 0.603 -0.341 -0.000) 0.692 4.726 ( -0.366 0.399 0.000) 0.542 5.281 ( 0.422 -0.396 -0.000) 0.579 5.359 ( 0.176 0.589 0.000) 0.615 5.419 ( -0.092 -0.950 -0.000) 0.955 5.650 ( 0.141 -0.001 -0.000) 0.141 6.431 ( 3.764 -2.892 -0.000) 4.747 6.706 ( -5.545 3.913 0.000) 6.787 6.861 ( 0.308 1.475 0.000) 1.507 ======================= Grid point 24 (21/80) ======================= q-point: (-0.09 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 10.699 5.108 -3.338) 12.317 0.756 ( 8.631 3.593 -12.085) 15.279 1.107 ( 13.303 0.989 -5.686) 14.501 1.159 ( 3.934 -0.381 -1.564) 4.250 1.263 ( -2.818 -7.803 -2.143) 8.569 1.274 ( -7.818 -1.571 -9.567) 12.455 1.472 ( -5.025 -0.092 1.049) 5.134 1.529 ( -3.967 -0.760 1.339) 4.255 1.593 ( -5.576 0.691 1.150) 5.735 1.750 ( 2.426 1.008 1.201) 2.888 1.775 ( -1.262 7.901 -1.436) 8.129 1.965 ( 0.604 2.814 0.885) 3.011 2.046 ( 0.661 -7.459 -0.356) 7.497 2.127 ( -1.312 2.111 6.060) 6.550 2.304 ( 1.660 0.228 -0.659) 1.801 2.392 ( 1.401 2.292 -0.803) 2.804 2.495 ( 0.356 -2.721 -1.139) 2.971 2.556 ( 4.168 -1.579 -3.918) 5.934 2.631 ( 1.584 0.442 0.885) 1.868 2.746 ( -4.251 0.264 5.114) 6.655 2.879 ( -1.044 -1.862 0.850) 2.298 3.954 ( 0.548 -0.271 14.949) 14.962 4.825 ( -0.382 0.463 -8.370) 8.392 5.301 ( 0.467 -0.132 -0.791) 0.928 5.407 ( -0.393 -0.681 0.365) 0.867 5.528 ( -2.858 -1.240 -2.877) 4.241 5.790 ( -4.141 -1.796 -17.781) 18.345 6.479 ( 1.602 -2.156 0.031) 2.686 6.605 ( -1.804 2.571 2.087) 3.771 6.827 ( 0.271 1.129 3.563) 3.747 ======================= Grid point 25 (22/80) ======================= q-point: (-0.23 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 8.295 -0.300 -4.103) 9.259 1.037 ( 4.851 4.229 -3.905) 7.528 1.164 ( -0.442 -2.829 -1.412) 3.192 1.235 ( -2.545 -0.976 -1.453) 3.089 1.283 ( 2.046 -0.234 0.567) 2.136 1.334 ( -6.693 2.751 0.387) 7.247 1.424 ( 0.048 1.048 6.589) 6.672 1.468 ( -3.559 -4.849 -5.128) 7.904 1.502 ( -2.156 -4.556 -3.994) 6.431 1.766 ( 0.330 5.665 0.802) 5.731 1.864 ( 1.802 1.859 -2.378) 3.515 1.973 ( 0.238 3.616 0.567) 3.668 2.012 ( -1.195 0.968 -8.662) 8.797 2.125 ( 5.039 -5.547 0.150) 7.496 2.330 ( -1.017 -4.239 1.876) 4.746 2.371 ( -0.201 4.979 -0.411) 5.000 2.525 ( -1.351 0.325 2.983) 3.291 2.562 ( 1.135 -1.950 -2.305) 3.225 2.646 ( -1.144 -1.561 0.869) 2.121 2.737 ( 0.909 1.128 -4.470) 4.699 2.854 ( -0.882 0.602 -0.003) 1.068 3.582 ( 0.082 -0.228 21.123) 21.124 5.015 ( 0.077 0.202 -9.876) 9.878 5.330 ( 0.241 -0.042 -1.308) 1.331 5.390 ( -0.292 -0.055 0.584) 0.655 5.479 ( -0.883 -0.373 2.931) 3.084 6.075 ( -3.139 -0.442 -16.497) 16.798 6.500 ( 0.169 -1.217 -0.367) 1.282 6.555 ( 0.400 0.964 1.698) 1.994 6.728 ( 0.469 0.513 6.542) 6.579 ======================= Grid point 26 (23/80) ======================= q-point: (-0.38 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( -3.259 -0.517 -4.106) 5.268 1.103 ( -4.888 -0.000 2.572) 5.524 1.170 ( -4.008 0.035 -2.207) 4.576 1.202 ( 0.170 1.606 0.707) 1.763 1.226 ( 2.309 -0.467 -1.201) 2.644 1.317 ( 2.238 1.157 3.047) 3.954 1.403 ( 0.752 0.084 -1.025) 1.274 1.460 ( 3.513 0.590 0.083) 3.564 1.551 ( -0.321 -4.039 -4.199) 5.835 1.716 ( 3.598 -3.565 6.132) 7.953 1.883 ( -0.532 4.661 -1.397) 4.895 1.956 ( 2.964 5.915 1.851) 6.870 2.171 ( -4.063 -3.068 1.038) 5.196 2.221 ( 3.592 -4.871 -1.296) 6.189 2.335 ( -0.831 -0.036 -5.183) 5.249 2.392 ( 1.092 1.259 -0.333) 1.700 2.569 ( 0.807 1.050 -4.336) 4.533 2.583 ( -2.077 -0.505 0.593) 2.218 2.668 ( -0.753 -0.819 -12.105) 12.156 2.808 ( -0.068 1.234 -1.862) 2.235 2.841 ( -0.650 0.478 -0.250) 0.845 3.105 ( -1.091 -0.148 23.262) 23.288 5.216 ( 0.240 0.034 -8.742) 8.745 5.362 ( -0.105 -0.226 -0.874) 0.909 5.365 ( 0.419 0.776 3.054) 3.178 5.384 ( -0.872 -0.527 3.048) 3.214 6.348 ( -0.099 0.887 -12.455) 12.487 6.493 ( -1.787 -0.127 -0.429) 1.842 6.531 ( 0.644 -0.060 2.907) 2.978 6.598 ( 2.611 -0.654 7.212) 7.698 ======================= Grid point 28 (24/80) ======================= q-point: ( 0.48 -0.05 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -9.109 4.690 5.311) 11.540 0.989 ( -7.742 1.303 3.271) 8.505 1.160 ( -2.272 0.087 0.032) 2.274 1.195 ( 2.141 -1.747 -1.270) 3.041 1.305 ( 2.828 -0.343 -2.581) 3.844 1.364 ( 0.749 -1.607 -1.104) 2.088 1.406 ( 2.919 1.441 -2.489) 4.097 1.541 ( -0.238 -5.412 0.228) 5.422 1.646 ( 3.174 0.262 2.171) 3.855 1.755 ( 6.122 -1.361 -3.475) 7.170 1.898 ( 3.268 4.937 1.471) 6.101 1.987 ( 0.031 7.071 1.303) 7.190 2.069 ( -0.746 -7.195 1.743) 7.441 2.286 ( -0.136 -4.798 1.144) 4.934 2.351 ( 1.298 1.819 5.922) 6.330 2.380 ( -0.842 5.574 2.916) 6.347 2.503 ( -1.050 -0.795 0.198) 1.332 2.578 ( -2.175 -3.046 4.073) 5.532 2.666 ( -0.771 0.228 5.658) 5.714 2.781 ( -1.550 1.963 2.297) 3.396 2.861 ( 0.469 -0.648 -0.979) 1.264 3.102 ( -1.058 -0.770 -23.345) 23.381 5.216 ( 0.247 0.146 8.918) 8.923 5.343 ( -0.638 -0.091 0.065) 0.647 5.362 ( 0.181 0.410 -2.595) 2.633 5.410 ( 0.130 -0.736 -3.885) 3.956 6.408 ( 1.944 -0.981 7.983) 8.274 6.477 ( -1.594 0.297 -1.367) 2.121 6.554 ( 1.903 -0.890 0.077) 2.102 6.590 ( 1.533 1.267 -5.055) 5.432 ======================= Grid point 29 (25/80) ======================= q-point: ( 0.34 -0.05 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -4.515 10.401 6.486) 13.063 0.708 ( -10.196 7.233 5.841) 13.798 1.103 ( -1.842 -0.153 0.288) 1.871 1.236 ( 0.625 -1.458 10.608) 10.726 1.372 ( 2.384 -7.319 3.119) 8.305 1.403 ( -0.724 -1.853 -3.707) 4.207 1.490 ( 1.508 -1.969 -3.491) 4.283 1.531 ( -0.003 -1.638 -2.340) 2.856 1.698 ( 3.168 4.121 -1.554) 5.425 1.810 ( 1.936 -1.861 9.383) 9.760 1.888 ( -2.012 1.617 2.823) 3.825 1.934 ( 2.395 8.485 4.255) 9.789 2.037 ( 4.075 -4.764 -0.637) 6.301 2.167 ( 3.470 -0.561 1.863) 3.978 2.259 ( -3.100 -1.316 1.146) 3.557 2.383 ( -2.071 3.713 0.797) 4.325 2.453 ( -2.618 1.796 -1.022) 3.335 2.505 ( -2.083 -4.135 0.292) 4.639 2.650 ( -1.865 1.569 4.284) 4.928 2.716 ( 1.561 -0.476 -2.819) 3.257 2.892 ( 0.747 -1.685 -0.373) 1.881 3.555 ( -0.784 -0.674 -21.575) 21.600 5.027 ( 0.453 0.298 9.836) 9.851 5.311 ( -0.500 -0.051 1.092) 1.202 5.397 ( 0.097 -0.639 -0.940) 1.140 5.511 ( 0.453 -0.601 -4.458) 4.521 6.297 ( 6.505 -4.351 10.886) 13.407 6.452 ( -2.117 -3.017 1.508) 3.983 6.580 ( 1.533 2.530 -2.319) 3.759 6.731 ( 0.141 1.656 -5.360) 5.612 ======================= Grid point 30 (26/80) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.110 ( -0.000 0.000 -7.146) 7.146 0.278 ( -0.000 0.000 -13.033) 13.033 0.695 ( -0.000 0.000 -31.771) 31.771 1.111 ( 0.000 -0.000 1.675) 1.675 1.506 ( 0.000 -0.000 0.503) 0.503 1.537 ( 0.000 -0.000 3.851) 3.851 1.623 ( -0.000 0.000 -1.069) 1.069 1.634 ( 0.000 -0.000 2.329) 2.329 1.641 ( 0.000 -0.000 2.636) 2.636 1.738 ( -0.000 0.000 -3.648) 3.648 1.756 ( 0.000 -0.000 2.944) 2.944 1.853 ( -0.000 0.000 -5.958) 5.958 2.157 ( 0.000 -0.000 1.625) 1.625 2.213 ( -0.000 0.000 -0.558) 0.558 2.239 ( 0.000 -0.000 4.046) 4.046 2.300 ( -0.000 0.000 -1.103) 1.103 2.371 ( -0.000 0.000 -1.503) 1.503 2.407 ( -0.000 0.000 -8.101) 8.101 2.579 ( 0.000 -0.000 0.587) 0.587 2.796 ( 0.000 -0.000 2.148) 2.148 2.921 ( -0.000 0.000 -0.309) 0.309 3.942 ( 0.000 -0.000 15.127) 15.127 4.833 ( -0.000 0.000 -8.573) 8.573 5.288 ( -0.000 0.000 -0.648) 0.648 5.422 ( 0.000 -0.000 0.647) 0.647 5.610 ( 0.000 -0.000 3.435) 3.435 6.369 ( -0.000 0.000 -0.903) 0.903 6.434 ( -0.000 0.000 -5.079) 5.079 6.575 ( 0.000 -0.000 2.728) 2.728 6.806 ( 0.000 -0.000 3.177) 3.177 ======================= Grid point 31 (27/80) ======================= q-point: (-0.21 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 10.485 -0.000 -7.315) 12.785 0.650 ( 10.373 -0.000 -8.386) 13.338 1.105 ( 2.034 -0.000 0.393) 2.072 1.247 ( 0.235 0.000 -13.174) 13.176 1.420 ( -0.727 -0.000 5.139) 5.191 1.444 ( -0.113 -0.000 2.818) 2.820 1.540 ( -6.397 0.000 2.106) 6.734 1.560 ( -1.891 0.000 -0.128) 1.896 1.630 ( 0.261 -0.000 -0.815) 0.855 1.820 ( 5.840 -0.000 -0.299) 5.847 1.842 ( -2.178 0.000 -10.121) 10.352 1.876 ( -7.259 0.000 -4.785) 8.694 2.110 ( -3.592 0.000 1.402) 3.856 2.170 ( -0.830 0.000 -2.196) 2.348 2.258 ( 0.701 -0.000 -1.338) 1.511 2.335 ( 1.781 -0.000 -0.675) 1.905 2.443 ( 4.965 -0.000 0.963) 5.057 2.562 ( 0.048 -0.000 1.244) 1.245 2.613 ( 3.856 -0.000 -6.141) 7.251 2.723 ( -1.598 0.000 2.695) 3.133 2.908 ( -1.244 0.000 0.569) 1.368 3.562 ( 0.724 -0.000 21.508) 21.520 5.024 ( -0.483 0.000 -9.913) 9.924 5.311 ( 0.492 -0.000 -1.068) 1.176 5.403 ( -0.189 -0.000 1.081) 1.098 5.517 ( -0.404 -0.000 4.659) 4.676 6.334 ( -6.565 0.000 -8.016) 10.361 6.506 ( 0.357 -0.000 3.509) 3.527 6.539 ( -0.935 0.000 -3.945) 4.054 6.714 ( -0.117 -0.000 5.714) 5.716 ======================= Grid point 32 (28/80) ======================= q-point: (-0.36 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 11.861 -0.000 -5.331) 13.004 0.972 ( 7.402 -0.000 -5.707) 9.347 1.160 ( 2.778 -0.000 0.731) 2.873 1.216 ( -2.605 0.000 2.179) 3.396 1.298 ( -2.255 0.000 3.079) 3.816 1.393 ( -3.202 0.000 2.959) 4.360 1.394 ( -2.521 0.000 1.355) 2.862 1.576 ( 0.225 -0.000 0.636) 0.674 1.671 ( -1.382 0.000 -1.217) 1.841 1.790 ( -4.105 0.000 2.763) 4.948 1.812 ( -7.668 0.000 -4.984) 9.146 1.921 ( 0.568 -0.000 -0.608) 0.832 2.182 ( -0.055 0.000 -0.860) 0.862 2.253 ( 2.685 -0.000 -1.008) 2.868 2.333 ( -1.165 0.000 -9.696) 9.766 2.362 ( 0.695 -0.000 0.813) 1.069 2.510 ( 0.289 0.000 -1.897) 1.919 2.619 ( 3.411 -0.000 -9.538) 10.130 2.651 ( -1.038 0.000 1.609) 1.914 2.761 ( 2.167 -0.000 -1.920) 2.895 2.867 ( -0.880 0.000 0.549) 1.037 3.110 ( 1.020 -0.000 23.139) 23.162 5.215 ( -0.269 0.000 -8.969) 8.973 5.345 ( 0.698 -0.000 -0.958) 1.185 5.357 ( -0.368 -0.000 3.763) 3.781 5.417 ( -0.026 -0.000 3.877) 3.877 6.419 ( -2.647 0.000 -8.244) 8.658 6.471 ( 1.948 -0.000 1.842) 2.681 6.561 ( -0.591 -0.000 8.553) 8.573 6.581 ( -2.685 0.000 -3.490) 4.403 ======================= Grid point 33 (29/80) ======================= q-point: ( 0.50 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 6.059 -0.000 1.269) 6.191 1.128 ( -1.754 0.000 -0.239) 1.770 1.141 ( 5.483 -0.000 2.110) 5.875 1.182 ( 1.953 -0.000 0.708) 2.077 1.255 ( -2.341 0.000 -1.463) 2.760 1.291 ( -0.031 0.000 -0.328) 0.329 1.408 ( -8.693 0.000 4.153) 9.634 1.449 ( 3.103 -0.000 -4.779) 5.698 1.599 ( 2.255 -0.000 4.225) 4.789 1.769 ( -5.888 0.000 -2.377) 6.350 1.845 ( 1.744 -0.000 -3.954) 4.321 1.867 ( -4.706 0.000 -0.507) 4.733 2.207 ( 2.777 -0.000 3.536) 4.496 2.261 ( -1.090 0.000 -0.293) 1.129 2.351 ( 0.110 -0.000 0.891) 0.898 2.368 ( -0.966 0.000 0.278) 1.005 2.555 ( -1.816 -0.000 9.359) 9.534 2.589 ( 2.845 -0.000 -1.136) 3.064 2.679 ( 0.459 -0.000 8.681) 8.693 2.793 ( 0.136 -0.000 1.394) 1.400 2.836 ( 0.787 -0.000 1.371) 1.581 3.107 ( 1.328 0.000 -22.822) 22.861 5.215 ( -0.333 -0.000 8.629) 8.635 5.357 ( -0.215 0.000 -3.498) 3.505 5.365 ( -0.126 -0.000 1.716) 1.721 5.389 ( 1.094 -0.000 -3.228) 3.408 6.339 ( 0.427 -0.000 12.518) 12.525 6.495 ( 2.241 -0.000 0.366) 2.270 6.532 ( -0.891 0.000 -3.524) 3.635 6.605 ( -3.117 0.000 -6.576) 7.277 ======================= Grid point 34 (30/80) ======================= q-point: ( 0.36 -0.07 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -12.492 0.000 4.971) 13.445 0.986 ( -3.005 0.000 2.772) 4.089 1.210 ( -1.658 0.000 2.320) 2.852 1.226 ( 2.007 -0.000 -0.245) 2.022 1.281 ( 7.170 -0.000 1.183) 7.267 1.315 ( 4.541 -0.000 -1.250) 4.710 1.412 ( -0.264 0.000 -7.126) 7.131 1.529 ( 1.784 -0.000 7.244) 7.461 1.567 ( 4.698 -0.000 4.924) 6.806 1.674 ( -3.879 0.000 0.582) 3.922 1.852 ( -2.806 0.000 -1.428) 3.149 1.930 ( -0.088 0.000 -2.208) 2.210 2.005 ( 0.949 -0.000 9.865) 9.910 2.218 ( -3.802 0.000 -0.052) 3.802 2.287 ( -1.282 0.000 0.362) 1.332 2.374 ( 0.850 -0.000 -0.646) 1.067 2.516 ( 2.062 -0.000 -3.259) 3.856 2.596 ( -1.296 0.000 1.625) 2.078 2.650 ( 1.821 -0.000 -0.586) 1.913 2.728 ( -0.917 -0.000 4.175) 4.274 2.846 ( 1.364 -0.000 0.031) 1.364 3.584 ( 0.062 0.000 -21.050) 21.050 5.013 ( -0.168 -0.000 9.944) 9.946 5.331 ( -0.247 -0.000 1.291) 1.315 5.391 ( 0.470 -0.000 -0.774) 0.906 5.483 ( 1.066 -0.000 -2.835) 3.029 6.079 ( 3.851 -0.000 16.313) 16.762 6.518 ( 0.847 -0.000 0.522) 0.995 6.540 ( -1.482 0.000 -1.601) 2.182 6.723 ( -0.899 0.000 -6.632) 6.693 ======================= Grid point 35 (31/80) ======================= q-point: ( 0.21 -0.07 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( -13.469 0.000 3.525) 13.922 0.722 ( -10.224 0.000 10.735) 14.825 1.088 ( -17.158 0.000 9.976) 19.847 1.163 ( -1.593 0.000 -0.718) 1.747 1.291 ( 9.651 -0.000 10.167) 14.018 1.405 ( 5.896 -0.000 1.056) 5.990 1.428 ( 4.628 -0.000 0.313) 4.638 1.529 ( 1.487 -0.000 -3.992) 4.260 1.617 ( 8.295 -0.000 2.792) 8.752 1.646 ( 0.756 -0.000 -1.282) 1.488 1.762 ( -3.043 0.000 0.179) 3.048 1.933 ( -3.391 0.000 -1.405) 3.671 2.103 ( 3.423 -0.000 -4.828) 5.919 2.142 ( -2.445 0.000 0.660) 2.532 2.279 ( 0.233 -0.000 -0.519) 0.568 2.374 ( -2.448 0.000 -0.161) 2.453 2.536 ( -0.653 0.000 0.493) 0.818 2.565 ( -3.494 0.000 5.654) 6.646 2.630 ( -0.882 0.000 -4.329) 4.418 2.724 ( 2.640 -0.000 -1.350) 2.965 2.902 ( 1.820 -0.000 -3.233) 3.710 3.956 ( -0.436 0.000 -14.738) 14.744 4.820 ( 0.351 -0.000 8.383) 8.391 5.302 ( -0.476 0.000 0.742) 0.881 5.414 ( 0.523 -0.000 -0.453) 0.691 5.540 ( 3.315 -0.000 2.227) 3.993 5.809 ( 6.052 -0.000 19.484) 20.402 6.517 ( -0.199 0.000 -0.287) 0.349 6.564 ( 0.191 0.000 -1.727) 1.738 6.816 ( -0.584 0.000 -3.543) 3.590 ======================= Grid point 36 (32/80) ======================= q-point: ( 0.07 -0.07 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( -12.979 0.000 0.000) 12.979 0.266 ( -13.495 0.000 0.000) 13.495 0.522 ( -26.366 0.000 0.000) 26.366 1.147 ( -1.412 0.000 0.000) 1.412 1.265 ( 4.884 -0.000 -0.000) 4.884 1.482 ( 4.710 -0.000 -0.000) 4.710 1.505 ( 2.662 -0.000 -0.000) 2.662 1.656 ( 2.561 -0.000 -0.000) 2.561 1.676 ( 0.174 -0.000 -0.000) 0.174 1.696 ( 5.378 -0.000 -0.000) 5.378 1.708 ( -2.868 0.000 0.000) 2.868 1.857 ( -5.533 0.000 0.000) 5.533 2.139 ( 3.264 -0.000 -0.000) 3.264 2.194 ( 1.372 -0.000 -0.000) 1.372 2.309 ( -3.309 0.000 0.000) 3.309 2.319 ( 1.118 -0.000 -0.000) 1.118 2.395 ( -6.359 0.000 0.000) 6.359 2.562 ( 1.927 -0.000 -0.000) 1.927 2.674 ( -0.628 0.000 0.000) 0.628 2.795 ( 2.364 -0.000 -0.000) 2.364 3.057 ( 2.800 -0.000 -0.000) 2.800 4.121 ( -0.269 0.000 0.000) 0.269 4.723 ( 0.314 -0.000 -0.000) 0.314 5.285 ( -0.397 0.000 0.000) 0.397 5.353 ( -0.133 0.000 0.000) 0.133 5.428 ( 0.111 -0.000 -0.000) 0.111 5.650 ( -0.156 0.000 0.000) 0.156 6.527 ( 0.022 -0.000 -0.000) 0.022 6.597 ( 0.728 -0.000 -0.000) 0.728 6.844 ( -0.349 0.000 0.000) 0.349 ======================= Grid point 37 (33/80) ======================= q-point: (-0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -0.000 -13.738 -3.880) 14.276 0.774 ( -0.000 -0.939 -9.784) 9.829 1.111 ( -0.000 -0.580 -2.767) 2.827 1.252 ( 0.000 2.425 6.761) 7.183 1.374 ( -0.000 -3.194 4.804) 5.769 1.412 ( 0.000 2.411 4.337) 4.962 1.434 ( 0.000 4.001 -2.730) 4.843 1.527 ( 0.000 11.199 -3.680) 11.788 1.674 ( -0.000 -6.832 2.198) 7.177 1.842 ( 0.000 1.122 -1.118) 1.584 2.055 ( -0.000 -3.818 -2.314) 4.465 2.072 ( -0.000 -0.759 -4.578) 4.641 2.099 ( -0.000 -1.481 0.033) 1.481 2.194 ( 0.000 1.165 -1.693) 2.055 2.319 ( 0.000 0.069 1.205) 1.207 2.437 ( 0.000 4.562 -6.792) 8.182 2.444 ( -0.000 -5.535 -0.312) 5.544 2.516 ( -0.000 2.345 -11.833) 12.063 2.663 ( 0.000 1.197 0.932) 1.517 2.733 ( -0.000 -3.488 -3.444) 4.902 2.869 ( 0.000 1.884 2.914) 3.471 3.068 ( 0.000 0.798 23.652) 23.666 5.225 ( -0.000 -0.121 -8.548) 8.548 5.326 ( -0.000 0.080 -0.690) 0.695 5.375 ( 0.000 0.392 1.259) 1.319 5.401 ( 0.000 0.009 6.192) 6.192 6.433 ( 0.000 -0.357 1.909) 1.942 6.448 ( 0.000 1.653 -2.843) 3.289 6.614 ( -0.000 -3.063 6.127) 6.850 6.640 ( 0.000 2.690 -4.524) 5.263 ======================= Grid point 38 (34/80) ======================= q-point: ( 0.52 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 5.860 -5.881 0.187) 8.305 0.967 ( 2.159 2.413 -3.811) 5.000 1.147 ( 1.121 0.191 2.019) 2.317 1.175 ( -1.656 -1.125 -0.793) 2.153 1.285 ( -0.048 -0.533 1.903) 1.977 1.324 ( 1.213 -1.169 3.375) 3.772 1.413 ( -2.384 0.256 0.157) 2.402 1.586 ( -1.246 6.066 -2.431) 6.652 1.687 ( 0.942 0.109 -0.870) 1.287 1.831 ( -4.884 2.511 -0.219) 5.496 1.974 ( -3.160 -3.702 0.063) 4.868 2.071 ( -2.953 -4.967 -2.272) 6.209 2.120 ( -1.967 4.186 0.690) 4.676 2.248 ( 2.078 3.567 0.790) 4.203 2.297 ( 3.361 -3.946 8.097) 9.614 2.420 ( -0.235 -2.728 0.754) 2.840 2.451 ( 1.674 2.929 1.683) 3.770 2.595 ( -1.360 3.012 2.475) 4.129 2.647 ( 0.543 0.095 10.055) 10.070 2.789 ( 1.742 -1.973 -0.556) 2.690 2.805 ( -0.012 -0.384 3.575) 3.596 3.037 ( 1.761 -1.011 -24.036) 24.121 5.233 ( -0.522 0.416 8.288) 8.315 5.341 ( 0.585 0.629 0.572) 1.032 5.355 ( 0.438 -0.656 -0.226) 0.820 5.384 ( -0.217 -0.777 -5.052) 5.116 6.385 ( -1.136 -1.287 8.418) 8.592 6.423 ( 1.341 -1.097 2.497) 3.040 6.562 ( -0.746 0.009 -3.871) 3.942 6.708 ( -2.062 2.053 -4.385) 5.263 ======================= Grid point 39 (35/80) ======================= q-point: ( 0.38 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 8.318 1.271 2.764) 8.857 1.013 ( 3.767 0.573 2.814) 4.737 1.091 ( -0.832 -1.397 1.952) 2.541 1.154 ( 2.166 0.389 4.454) 4.968 1.224 ( -1.153 -0.954 0.925) 1.759 1.350 ( 0.095 -1.994 0.002) 1.996 1.439 ( 0.711 -0.435 -1.654) 1.853 1.536 ( -5.668 0.316 3.245) 6.539 1.612 ( -6.479 1.591 -3.472) 7.521 1.827 ( -1.201 0.170 9.890) 9.964 1.870 ( 2.203 2.906 -4.440) 5.745 1.976 ( -2.415 -0.667 4.499) 5.150 2.089 ( -2.615 -4.673 -0.122) 5.357 2.204 ( 2.502 4.372 -1.583) 5.281 2.248 ( 0.588 6.063 1.204) 6.209 2.422 ( -1.802 -2.584 -0.389) 3.174 2.500 ( 4.164 -2.273 0.149) 4.746 2.521 ( -0.567 -1.452 0.828) 1.765 2.594 ( -0.260 2.544 0.102) 2.559 2.723 ( 1.173 -1.148 5.096) 5.354 2.824 ( 1.024 -1.871 -0.039) 2.133 3.551 ( 1.455 -0.453 -21.593) 21.647 5.033 ( -0.683 0.334 9.609) 9.639 5.322 ( 0.577 0.053 1.563) 1.667 5.371 ( 0.536 -0.654 -0.251) 0.882 5.470 ( -0.270 -0.631 -2.973) 3.051 6.067 ( -1.951 -2.062 16.543) 16.785 6.453 ( 2.138 -0.088 -0.151) 2.145 6.612 ( -2.194 0.968 -2.658) 3.580 6.773 ( -1.411 0.872 -5.420) 5.668 ======================= Grid point 40 (36/80) ======================= q-point: ( 0.23 -0.09 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 6.280 3.254 4.153) 8.202 1.014 ( 6.095 2.337 8.364) 10.610 1.050 ( -4.232 -0.468 5.072) 6.622 1.082 ( -4.961 -1.389 4.424) 6.790 1.139 ( 3.036 -1.232 4.393) 5.480 1.221 ( 3.986 -4.776 3.094) 6.948 1.403 ( -1.032 1.583 -0.901) 2.093 1.488 ( -1.144 -1.329 -2.041) 2.690 1.602 ( -3.925 1.653 -4.782) 6.404 1.773 ( 1.338 -0.148 -1.274) 1.853 1.839 ( -4.046 -1.512 2.075) 4.792 2.005 ( -0.868 1.610 -1.846) 2.599 2.021 ( -1.716 2.821 -1.442) 3.603 2.224 ( -1.070 1.974 -0.136) 2.249 2.337 ( 3.138 1.413 -3.407) 4.842 2.369 ( -3.476 -3.242 0.201) 4.757 2.523 ( 0.317 1.630 2.434) 2.947 2.547 ( 2.452 -1.486 -1.676) 3.321 2.616 ( 2.698 0.735 2.522) 3.766 2.646 ( 0.553 -1.668 1.412) 2.255 2.842 ( 0.614 -1.066 -0.362) 1.283 3.955 ( 0.600 -0.163 -14.952) 14.965 4.827 ( -0.566 -0.006 8.537) 8.556 5.305 ( 0.358 0.033 0.949) 1.015 5.384 ( 0.586 -0.332 0.107) 0.682 5.473 ( 0.109 -0.266 3.500) 3.512 5.736 ( 0.007 -0.159 10.364) 10.365 6.488 ( 1.100 0.522 -0.010) 1.218 6.603 ( -1.870 -0.214 -1.040) 2.151 6.851 ( -0.929 0.277 -3.687) 3.813 ======================= Grid point 42 (37/80) ======================= q-point: ( 0.09 -0.09 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -7.342 -0.390 0.000) 7.353 0.792 ( -11.894 -2.871 0.000) 12.235 1.023 ( 5.007 -0.130 -0.000) 5.009 1.146 ( 7.838 5.641 -0.000) 9.657 1.156 ( 1.330 0.804 -0.000) 1.554 1.343 ( 7.147 -1.724 -0.000) 7.352 1.377 ( -8.084 2.683 0.000) 8.517 1.442 ( -1.921 -3.028 -0.000) 3.586 1.613 ( -0.843 -0.622 0.000) 1.048 1.748 ( -0.525 -8.262 -0.000) 8.279 1.805 ( -0.979 -0.200 0.000) 0.999 1.985 ( -0.220 1.933 0.000) 1.945 2.042 ( -0.327 7.614 0.000) 7.621 2.240 ( 1.533 0.906 -0.000) 1.780 2.284 ( -3.967 -5.214 -0.000) 6.552 2.435 ( -1.451 -0.268 0.000) 1.476 2.466 ( 0.946 1.952 0.000) 2.169 2.533 ( -0.814 -0.558 0.000) 0.987 2.660 ( -0.066 0.284 0.000) 0.292 2.701 ( 5.840 -0.223 -0.000) 5.844 2.871 ( 1.710 1.986 0.000) 2.621 4.135 ( -0.056 -0.259 -0.000) 0.265 4.714 ( 0.033 -0.064 -0.000) 0.072 5.297 ( -0.119 0.211 0.000) 0.242 5.368 ( -0.226 -0.837 -0.000) 0.867 5.410 ( 0.397 0.788 0.000) 0.882 5.656 ( -0.039 0.014 0.000) 0.042 6.497 ( -0.152 1.299 0.000) 1.307 6.600 ( 0.414 -1.400 -0.000) 1.460 6.875 ( -0.671 -0.418 0.000) 0.791 ======================= Grid point 45 (38/80) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.000 1.938 7.362) 7.612 0.852 ( 0.000 13.518 0.344) 13.522 1.088 ( 0.000 0.623 2.798) 2.867 1.223 ( 0.000 -2.049 10.405) 10.605 1.253 ( -0.000 -6.800 6.376) 9.322 1.356 ( -0.000 -1.913 -6.817) 7.081 1.464 ( 0.000 1.982 -1.612) 2.554 1.511 ( -0.000 -1.639 -4.721) 4.997 1.776 ( -0.000 -3.696 -1.187) 3.881 1.804 ( 0.000 2.680 11.566) 11.873 1.893 ( 0.000 3.205 1.124) 3.397 2.066 ( 0.000 0.155 2.134) 2.139 2.124 ( 0.000 6.698 1.882) 6.957 2.135 ( -0.000 -1.798 1.626) 2.425 2.239 ( -0.000 -3.091 0.393) 3.116 2.338 ( 0.000 0.762 1.351) 1.551 2.391 ( -0.000 -2.614 0.616) 2.685 2.544 ( 0.000 5.293 -0.438) 5.312 2.646 ( 0.000 -0.743 2.426) 2.537 2.720 ( -0.000 -0.997 -1.265) 1.611 2.844 ( -0.000 -3.884 0.060) 3.884 3.530 ( -0.000 -1.132 -21.915) 21.944 5.039 ( 0.000 0.561 9.715) 9.732 5.305 ( 0.000 -0.021 1.178) 1.179 5.380 ( -0.000 -1.164 -0.680) 1.348 5.500 ( -0.000 -1.148 -4.118) 4.275 6.242 ( -0.000 -7.994 14.826) 16.843 6.395 ( 0.000 -0.125 0.613) 0.625 6.641 ( 0.000 2.035 -4.714) 5.135 6.768 ( 0.000 2.207 -4.051) 4.613 ======================= Grid point 46 (39/80) ======================= q-point: ( 0.25 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 6.140 5.780 5.280) 9.949 0.744 ( 3.746 4.811 18.224) 19.217 0.960 ( 3.994 5.292 3.666) 7.576 1.078 ( 0.421 -4.145 3.832) 5.661 1.169 ( 3.225 0.155 3.288) 4.608 1.390 ( -6.604 -1.725 3.461) 7.653 1.493 ( -1.205 -0.908 -1.444) 2.088 1.556 ( -0.771 -2.475 -1.612) 3.052 1.638 ( 2.915 -0.899 1.552) 3.423 1.761 ( -3.256 1.392 -1.997) 4.065 1.940 ( -2.082 -0.349 -2.511) 3.281 1.974 ( -4.047 0.988 1.199) 4.335 2.063 ( 0.408 8.413 0.300) 8.428 2.192 ( -0.463 0.301 -2.523) 2.582 2.241 ( 1.437 -1.113 -2.203) 2.856 2.349 ( 4.537 -1.107 3.828) 6.039 2.414 ( 4.219 -1.431 2.239) 4.986 2.514 ( -1.414 1.425 3.025) 3.630 2.596 ( 2.448 1.564 0.629) 2.973 2.780 ( -3.910 -5.355 -5.083) 8.355 2.858 ( 0.362 -1.799 -1.766) 2.547 3.929 ( 0.830 -0.839 -15.204) 15.250 4.842 ( -0.339 0.615 8.405) 8.434 5.288 ( 0.428 -0.279 0.880) 1.017 5.392 ( -0.019 -1.287 -0.416) 1.353 5.535 ( -1.545 -2.928 2.139) 3.941 5.802 ( -2.606 -4.592 19.590) 20.289 6.415 ( 2.185 0.089 0.029) 2.187 6.703 ( -3.478 1.780 -3.469) 5.225 6.848 ( 0.500 1.399 -3.208) 3.535 ======================= Grid point 47 (40/80) ======================= q-point: ( 0.11 -0.11 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 10.301 1.368 -0.000) 10.392 0.704 ( 7.380 7.516 0.000) 10.533 1.019 ( 6.320 -5.930 -0.000) 8.666 1.067 ( 2.079 -2.808 -0.000) 3.494 1.194 ( -7.160 0.094 0.000) 7.161 1.229 ( 4.153 3.023 -0.000) 5.137 1.476 ( -2.430 0.619 0.000) 2.508 1.507 ( -4.174 -0.680 0.000) 4.229 1.660 ( -0.901 2.493 0.000) 2.651 1.775 ( 1.394 0.191 -0.000) 1.407 1.884 ( -1.846 -4.161 -0.000) 4.552 1.941 ( -0.949 5.984 0.000) 6.059 2.040 ( -3.478 3.187 0.000) 4.718 2.234 ( -0.668 -2.097 -0.000) 2.201 2.317 ( 2.588 5.074 0.000) 5.696 2.389 ( 3.442 0.041 -0.000) 3.442 2.443 ( 3.718 -0.630 -0.000) 3.771 2.474 ( 1.664 -1.584 -0.000) 2.298 2.634 ( 1.041 -0.206 -0.000) 1.061 2.759 ( -5.163 -8.828 -0.000) 10.227 2.865 ( -1.445 0.157 0.000) 1.454 4.127 ( 0.747 -0.524 -0.000) 0.913 4.725 ( -0.608 0.413 0.000) 0.735 5.285 ( 0.610 -0.269 -0.000) 0.666 5.378 ( 0.403 0.831 0.000) 0.923 5.396 ( -0.132 -1.323 -0.000) 1.330 5.653 ( 0.144 -0.025 -0.000) 0.146 6.458 ( 1.908 -0.370 -0.000) 1.944 6.662 ( -3.462 1.054 0.000) 3.619 6.888 ( -0.180 1.178 0.000) 1.192 ======================= Grid point 49 (41/80) ======================= q-point: (-0.18 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -3.923 -2.105 -3.417) 5.612 1.094 ( -3.769 -1.565 -4.138) 5.812 1.129 ( -0.852 0.810 -1.821) 2.168 1.200 ( 1.079 2.557 -2.977) 4.070 1.267 ( -6.378 1.811 1.508) 6.800 1.391 ( 1.385 1.785 -2.211) 3.161 1.406 ( 5.328 -2.420 -0.224) 5.856 1.436 ( 3.821 1.173 -3.794) 5.511 1.448 ( 3.118 -1.301 5.815) 6.725 1.818 ( -0.347 -0.474 3.916) 3.960 1.899 ( 0.454 -0.412 -6.287) 6.317 1.974 ( -0.989 2.497 -3.943) 4.770 2.056 ( -0.387 -2.623 -7.146) 7.622 2.113 ( 0.180 -4.163 2.077) 4.655 2.258 ( -0.958 2.359 4.079) 4.808 2.417 ( 2.132 0.422 0.081) 2.175 2.522 ( -0.853 -0.663 -2.179) 2.432 2.556 ( 0.658 -0.058 0.830) 1.061 2.608 ( -1.403 1.612 0.533) 2.202 2.752 ( -0.585 -0.103 -4.355) 4.395 2.857 ( 0.009 0.452 0.066) 0.456 3.577 ( -0.452 0.235 21.233) 21.239 5.019 ( 0.188 -0.187 -9.771) 9.775 5.330 ( -0.236 -0.001 -1.381) 1.401 5.388 ( -0.128 0.255 0.280) 0.400 5.472 ( 0.376 0.349 3.019) 3.063 6.063 ( 1.479 0.919 -16.651) 16.741 6.486 ( -0.732 0.284 -0.269) 0.830 6.568 ( 0.526 -0.546 1.922) 2.066 6.738 ( 0.439 -0.531 6.419) 6.456 ======================= Grid point 50 (42/80) ======================= q-point: (-0.32 -0.11 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -6.141 -2.980 -5.756) 8.929 0.991 ( -6.720 0.428 2.992) 7.368 1.161 ( 0.623 0.792 -1.614) 1.903 1.173 ( -0.976 -0.166 -0.158) 1.002 1.293 ( 1.460 0.712 -1.742) 2.382 1.352 ( 1.430 -0.412 3.777) 4.060 1.412 ( -0.579 4.017 -2.190) 4.611 1.480 ( 1.450 -2.830 3.523) 4.746 1.648 ( 6.348 0.920 -4.026) 7.573 1.742 ( 3.512 -0.134 5.034) 6.140 1.963 ( 0.882 4.442 -1.959) 4.934 1.987 ( 0.632 -5.172 0.541) 5.239 2.131 ( 1.072 -8.247 -1.647) 8.478 2.175 ( 0.446 7.048 2.443) 7.472 2.357 ( 0.879 0.219 -12.128) 12.162 2.456 ( 2.449 1.189 1.397) 3.060 2.513 ( -2.433 -4.333 -0.672) 5.015 2.527 ( -4.001 2.220 0.143) 4.578 2.662 ( -0.701 0.388 -11.598) 11.626 2.809 ( -0.734 -0.733 -2.947) 3.125 2.844 ( -0.443 1.228 1.277) 1.826 3.086 ( -1.360 0.892 23.700) 23.756 5.219 ( 0.287 -0.197 -8.707) 8.714 5.345 ( -0.690 -0.337 0.171) 0.786 5.368 ( -0.187 -0.188 1.273) 1.300 5.393 ( 0.373 1.086 4.213) 4.367 6.387 ( 1.405 1.427 -9.358) 9.570 6.471 ( -1.438 0.887 -0.136) 1.695 6.543 ( 1.241 0.105 0.671) 1.415 6.622 ( 2.213 -2.099 6.575) 7.248 ======================= Grid point 52 (43/80) ======================= q-point: ( 0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.129 ( 0.000 7.011 0.000) 7.011 0.226 ( 0.000 12.110 0.000) 12.110 0.507 ( 0.000 27.664 0.000) 27.664 1.084 ( -0.000 -4.440 -0.000) 4.440 1.267 ( -0.000 -13.496 -0.000) 13.496 1.360 ( 0.000 3.840 0.000) 3.840 1.616 ( -0.000 -3.468 -0.000) 3.468 1.619 ( -0.000 -4.932 -0.000) 4.932 1.703 ( -0.000 -2.595 -0.000) 2.595 1.746 ( 0.000 3.630 0.000) 3.630 1.802 ( 0.000 13.147 0.000) 13.147 1.916 ( 0.000 4.629 0.000) 4.629 2.161 ( -0.000 -6.666 -0.000) 6.666 2.200 ( -0.000 -1.569 -0.000) 1.569 2.252 ( 0.000 1.939 0.000) 1.939 2.274 ( 0.000 0.110 0.000) 0.110 2.310 ( -0.000 -2.099 -0.000) 2.099 2.442 ( 0.000 7.810 0.000) 7.810 2.560 ( -0.000 -2.713 -0.000) 2.713 2.892 ( -0.000 -2.761 -0.000) 2.761 3.078 ( -0.000 -3.742 -0.000) 3.742 4.111 ( -0.000 -0.743 -0.000) 0.743 4.730 ( 0.000 0.455 0.000) 0.455 5.277 ( -0.000 -0.427 -0.000) 0.427 5.357 ( 0.000 0.546 0.000) 0.546 5.420 ( -0.000 -0.969 -0.000) 0.969 5.649 ( 0.000 0.018 0.000) 0.018 6.368 ( 0.000 0.917 0.000) 0.917 6.807 ( 0.000 0.048 0.000) 0.048 6.847 ( 0.000 0.758 0.000) 0.758 ======================= Grid point 54 (44/80) ======================= q-point: (-0.16 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 9.772 4.748 -5.552) 12.201 0.904 ( 9.199 4.621 -4.612) 11.280 1.147 ( 2.236 -0.979 -0.562) 2.505 1.222 ( -0.145 -2.044 -0.267) 2.066 1.318 ( -2.874 -6.257 -2.221) 7.235 1.418 ( 0.576 -0.009 2.453) 2.520 1.441 ( -3.868 0.404 1.605) 4.208 1.521 ( -1.180 -1.394 -3.623) 4.057 1.602 ( -6.657 -1.213 -1.159) 6.865 1.776 ( -1.141 2.916 -2.726) 4.151 1.854 ( -1.444 5.112 -6.106) 8.093 1.965 ( 0.328 4.317 -1.818) 4.696 2.012 ( 2.941 -3.344 0.815) 4.527 2.090 ( -3.315 -2.754 -3.605) 5.619 2.312 ( 2.067 -2.158 -0.147) 2.992 2.390 ( -0.772 5.159 0.979) 5.308 2.521 ( 3.185 -0.883 -0.705) 3.379 2.534 ( 0.620 -2.013 1.866) 2.814 2.667 ( -1.011 -2.805 1.405) 3.296 2.708 ( 1.633 2.148 -4.107) 4.914 2.874 ( -1.076 -0.484 0.183) 1.193 3.572 ( 0.799 -0.492 21.279) 21.300 5.018 ( -0.375 0.318 -9.872) 9.884 5.322 ( 0.568 -0.039 -1.173) 1.303 5.394 ( -0.145 -0.390 0.878) 0.972 5.498 ( -0.909 -0.616 3.601) 3.765 6.167 ( -6.237 -2.275 -15.447) 16.813 6.485 ( 1.288 -1.919 -0.483) 2.361 6.558 ( -0.687 1.786 1.990) 2.761 6.727 ( -0.173 1.281 6.037) 6.174 ======================= Grid point 55 (45/80) ======================= q-point: (-0.30 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 7.017 0.021 -5.494) 8.912 1.107 ( 3.310 3.463 -1.355) 4.978 1.177 ( 1.987 -2.072 0.351) 2.892 1.216 ( 2.341 -1.134 2.694) 3.745 1.248 ( -3.363 -0.100 0.913) 3.486 1.314 ( -4.623 1.275 2.507) 5.411 1.366 ( 0.190 1.832 -2.285) 2.935 1.505 ( -4.196 -2.480 1.885) 5.226 1.580 ( -2.373 -5.173 -4.871) 7.492 1.679 ( -0.891 -1.421 5.808) 6.045 1.880 ( 0.884 7.265 -1.592) 7.490 1.949 ( -2.164 5.139 1.275) 5.720 2.138 ( 4.620 -5.562 -1.350) 7.356 2.246 ( -3.437 -3.199 -0.380) 4.711 2.346 ( 0.052 -1.012 -4.660) 4.768 2.383 ( -0.290 3.121 -1.263) 3.379 2.533 ( 2.126 1.014 -4.178) 4.796 2.605 ( 0.248 -1.593 -0.291) 1.638 2.677 ( 0.099 -0.130 -9.717) 9.718 2.803 ( 0.650 1.326 -1.740) 2.283 2.851 ( -0.513 0.056 0.110) 0.528 3.115 ( 0.103 -0.551 23.272) 23.279 5.213 ( -0.011 0.142 -8.976) 8.977 5.355 ( 0.565 0.061 0.870) 1.039 5.362 ( 0.087 0.450 1.839) 1.895 5.401 ( -0.760 -0.789 3.172) 3.356 6.368 ( -1.862 0.034 -11.625) 11.773 6.508 ( 1.184 -0.406 0.167) 1.263 6.528 ( -0.901 -0.382 0.488) 1.094 6.570 ( -0.049 0.707 8.414) 8.444 ======================= Grid point 59 (46/80) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( -0.000 0.000 -9.472) 9.472 0.533 ( -0.000 0.000 -11.679) 11.679 1.084 ( 0.000 -0.000 0.439) 0.439 1.243 ( -0.000 0.000 -18.837) 18.837 1.426 ( 0.000 -0.000 5.381) 5.381 1.442 ( 0.000 -0.000 6.083) 6.083 1.585 ( 0.000 -0.000 2.247) 2.247 1.625 ( -0.000 0.000 -1.757) 1.757 1.659 ( 0.000 -0.000 6.127) 6.127 1.699 ( -0.000 0.000 -4.440) 4.440 1.871 ( -0.000 0.000 -10.274) 10.274 1.968 ( -0.000 0.000 -5.106) 5.106 2.153 ( 0.000 -0.000 4.259) 4.259 2.164 ( -0.000 0.000 -1.707) 1.707 2.249 ( -0.000 0.000 -4.056) 4.056 2.325 ( -0.000 0.000 -1.177) 1.177 2.381 ( 0.000 -0.000 0.378) 0.378 2.562 ( 0.000 -0.000 1.024) 1.024 2.566 ( -0.000 0.000 -6.908) 6.908 2.740 ( 0.000 -0.000 2.971) 2.971 2.921 ( 0.000 -0.000 0.647) 0.647 3.554 ( 0.000 -0.000 21.676) 21.676 5.030 ( -0.000 0.000 -9.885) 9.885 5.306 ( -0.000 0.000 -1.044) 1.044 5.404 ( 0.000 -0.000 1.027) 1.027 5.520 ( 0.000 -0.000 5.087) 5.087 6.400 ( -0.000 0.000 -2.262) 2.262 6.503 ( 0.000 -0.000 3.931) 3.931 6.555 ( -0.000 0.000 -6.013) 6.013 6.715 ( 0.000 -0.000 5.477) 5.477 ======================= Grid point 60 (47/80) ======================= q-point: (-0.29 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 8.349 -0.000 -6.650) 10.674 0.829 ( 6.336 -0.000 -8.639) 10.713 1.120 ( 1.387 -0.000 -1.795) 2.268 1.267 ( -2.139 0.000 5.480) 5.882 1.326 ( -0.597 -0.000 3.729) 3.776 1.425 ( -0.373 -0.000 2.234) 2.265 1.463 ( -4.485 0.000 4.296) 6.211 1.566 ( -0.017 0.000 -1.460) 1.460 1.687 ( -0.360 0.000 -4.010) 4.026 1.851 ( 5.066 -0.000 -2.197) 5.522 1.919 ( -7.783 0.000 2.796) 8.270 1.965 ( -7.276 0.000 -3.733) 8.178 2.177 ( 4.923 -0.000 -2.879) 5.703 2.215 ( -1.446 0.000 -1.944) 2.423 2.338 ( 1.046 -0.000 0.604) 1.208 2.360 ( -1.174 0.000 -3.999) 4.168 2.496 ( 1.531 0.000 -6.623) 6.798 2.564 ( 1.560 0.000 -8.045) 8.194 2.671 ( -0.717 0.000 2.070) 2.191 2.712 ( 2.371 -0.000 -3.028) 3.846 2.881 ( -0.548 -0.000 2.042) 2.114 3.087 ( 1.130 -0.000 23.639) 23.666 5.221 ( -0.326 0.000 -8.774) 8.780 5.333 ( 0.513 -0.000 -0.912) 1.046 5.368 ( -0.715 -0.000 3.088) 3.170 5.411 ( 0.632 -0.000 4.912) 4.953 6.440 ( 1.138 -0.000 2.609) 2.847 6.456 ( -1.160 0.000 -5.082) 5.213 6.575 ( -0.681 -0.000 7.824) 7.854 6.637 ( -2.730 0.000 -4.801) 5.523 ======================= Grid point 61 (48/80) ======================= q-point: (-0.43 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 10.660 -0.000 -1.528) 10.769 1.062 ( 4.727 -0.000 -1.387) 4.926 1.117 ( -1.323 0.000 2.421) 2.759 1.181 ( 0.932 -0.000 0.175) 0.948 1.286 ( -0.843 0.000 -1.260) 1.516 1.304 ( -1.480 -0.000 5.564) 5.758 1.402 ( 1.584 -0.000 -2.131) 2.656 1.571 ( -3.216 0.000 -0.979) 3.362 1.620 ( -8.118 0.000 4.474) 9.270 1.823 ( 0.526 0.000 -4.538) 4.569 1.891 ( -6.222 0.000 -1.515) 6.404 1.939 ( -1.643 0.000 -2.054) 2.630 2.172 ( -0.219 -0.000 4.118) 4.123 2.261 ( 1.221 -0.000 -0.465) 1.306 2.335 ( 1.635 -0.000 1.857) 2.474 2.388 ( -0.618 0.000 0.007) 0.618 2.527 ( 2.998 -0.000 0.102) 2.999 2.587 ( -1.465 -0.000 9.859) 9.967 2.663 ( 0.927 -0.000 7.349) 7.407 2.790 ( -0.057 -0.000 1.937) 1.938 2.814 ( 1.649 -0.000 1.301) 2.100 3.071 ( 2.241 0.000 -23.038) 23.147 5.224 ( -0.619 -0.000 8.317) 8.340 5.357 ( 0.382 -0.000 -0.998) 1.069 5.362 ( 0.436 -0.000 2.080) 2.125 5.374 ( 0.286 0.000 -5.498) 5.505 6.347 ( -1.080 -0.000 12.158) 12.206 6.451 ( 2.242 -0.000 0.419) 2.281 6.549 ( -0.873 0.000 -4.628) 4.710 6.670 ( -3.411 0.000 -5.084) 6.122 ======================= Grid point 62 (49/80) ======================= q-point: ( 0.43 -0.14 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 3.628 -0.000 1.046) 3.776 1.092 ( -4.634 0.000 2.749) 5.388 1.116 ( 5.856 -0.000 0.888) 5.923 1.136 ( 3.151 -0.000 3.777) 4.919 1.219 ( 1.701 -0.000 5.457) 5.716 1.304 ( -1.233 0.000 -1.822) 2.200 1.439 ( -2.878 0.000 -3.288) 4.370 1.484 ( 2.550 -0.000 4.217) 4.928 1.545 ( -2.255 0.000 -0.397) 2.290 1.763 ( -4.633 0.000 1.222) 4.792 1.914 ( -3.281 0.000 0.193) 3.287 1.932 ( -0.163 0.000 -4.317) 4.320 1.998 ( -0.149 -0.000 8.020) 8.021 2.278 ( -1.707 0.000 -1.338) 2.169 2.315 ( -1.013 0.000 2.172) 2.397 2.362 ( -0.386 0.000 0.141) 0.411 2.463 ( 2.553 -0.000 -1.693) 3.063 2.601 ( 3.484 -0.000 -0.197) 3.490 2.613 ( -0.577 0.000 1.349) 1.467 2.727 ( 0.763 -0.000 4.650) 4.712 2.825 ( 0.924 -0.000 0.234) 0.953 3.573 ( 1.024 0.000 -21.215) 21.240 5.021 ( -0.655 -0.000 9.781) 9.803 5.331 ( 0.230 -0.000 1.514) 1.531 5.379 ( 0.736 -0.000 -0.325) 0.804 5.468 ( 0.485 0.000 -2.666) 2.710 6.038 ( 0.557 -0.000 16.225) 16.234 6.493 ( 1.751 -0.000 -0.028) 1.751 6.575 ( -2.138 0.000 -1.532) 2.630 6.748 ( -1.612 0.000 -6.363) 6.564 ======================= Grid point 63 (50/80) ======================= q-point: ( 0.29 -0.14 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -13.309 0.000 3.317) 13.716 0.905 ( -8.923 0.000 8.393) 12.250 1.114 ( 8.846 -0.000 11.008) 14.122 1.173 ( 0.964 -0.000 1.109) 1.469 1.243 ( 10.507 -0.000 2.113) 10.717 1.316 ( 6.796 -0.000 1.183) 6.898 1.367 ( -9.277 0.000 0.520) 9.292 1.485 ( 3.384 -0.000 2.649) 4.298 1.550 ( -2.007 0.000 -5.164) 5.540 1.661 ( -4.025 0.000 0.629) 4.074 1.806 ( -1.200 0.000 0.823) 1.455 1.980 ( -1.920 0.000 -2.357) 3.040 2.051 ( 1.656 0.000 -5.776) 6.009 2.219 ( -4.925 0.000 -0.081) 4.926 2.271 ( 0.492 -0.000 1.224) 1.319 2.395 ( 0.396 0.000 -1.592) 1.641 2.535 ( 0.960 -0.000 2.050) 2.264 2.600 ( -0.274 -0.000 5.572) 5.579 2.623 ( 1.000 0.000 -3.772) 3.902 2.680 ( 2.154 -0.000 -0.145) 2.159 2.861 ( 2.113 -0.000 -1.851) 2.809 3.961 ( 0.030 0.000 -14.672) 14.672 4.818 ( -0.177 -0.000 8.413) 8.415 5.308 ( -0.103 -0.000 0.811) 0.817 5.399 ( 0.949 -0.000 0.081) 0.953 5.489 ( 1.726 -0.000 3.929) 4.291 5.748 ( 1.397 -0.000 12.046) 12.126 6.514 ( 0.582 -0.000 -0.045) 0.584 6.569 ( -0.860 0.000 -1.070) 1.373 6.832 ( -1.020 0.000 -3.722) 3.859 ======================= Grid point 64 (51/80) ======================= q-point: ( 0.14 -0.14 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -13.388 0.000 0.000) 13.388 0.514 ( -11.998 0.000 0.000) 11.998 1.003 ( -23.000 0.000 0.000) 23.000 1.147 ( 6.842 -0.000 -0.000) 6.842 1.174 ( -0.835 0.000 0.000) 0.835 1.389 ( 5.649 -0.000 -0.000) 5.649 1.430 ( 4.981 -0.000 -0.000) 4.981 1.552 ( 8.110 -0.000 -0.000) 8.110 1.609 ( 1.751 -0.000 -0.000) 1.751 1.663 ( 1.188 -0.000 -0.000) 1.188 1.766 ( -2.746 0.000 0.000) 2.746 1.951 ( -3.760 0.000 0.000) 3.760 2.136 ( -2.764 0.000 0.000) 2.764 2.161 ( 1.870 -0.000 -0.000) 1.870 2.289 ( 1.889 -0.000 -0.000) 1.889 2.380 ( -3.573 0.000 0.000) 3.573 2.492 ( -3.268 0.000 0.000) 3.268 2.526 ( 1.556 -0.000 -0.000) 1.556 2.679 ( 0.202 -0.000 -0.000) 0.202 2.739 ( 3.086 -0.000 -0.000) 3.086 2.984 ( 4.551 -0.000 -0.000) 4.551 4.127 ( -0.321 0.000 0.000) 0.321 4.716 ( 0.317 -0.000 -0.000) 0.317 5.294 ( -0.440 0.000 0.000) 0.440 5.356 ( -0.191 0.000 0.000) 0.191 5.425 ( 0.266 -0.000 -0.000) 0.266 5.654 ( -0.160 0.000 0.000) 0.160 6.525 ( 0.243 -0.000 -0.000) 0.243 6.582 ( 0.619 -0.000 -0.000) 0.619 6.854 ( -0.712 0.000 0.000) 0.712 ======================= Grid point 66 (52/80) ======================= q-point: ( 0.59 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -0.000 -7.187 0.483) 7.203 0.946 ( -0.000 1.626 -5.748) 5.974 1.133 ( 0.000 0.403 3.646) 3.669 1.199 ( -0.000 -0.708 -5.544) 5.589 1.279 ( -0.000 -2.581 4.539) 5.222 1.314 ( 0.000 1.070 5.003) 5.116 1.446 ( -0.000 -0.514 0.581) 0.776 1.591 ( 0.000 11.927 -2.119) 12.114 1.671 ( -0.000 -3.801 -1.881) 4.241 1.872 ( 0.000 2.705 -2.192) 3.482 2.058 ( -0.000 -5.144 1.511) 5.362 2.097 ( 0.000 -0.212 0.814) 0.841 2.120 ( -0.000 -2.912 -1.142) 3.128 2.218 ( 0.000 1.836 -0.473) 1.896 2.253 ( 0.000 -0.322 8.492) 8.498 2.427 ( -0.000 -3.250 3.118) 4.503 2.433 ( 0.000 4.917 1.825) 5.244 2.618 ( 0.000 2.911 0.691) 2.992 2.638 ( 0.000 0.568 10.488) 10.504 2.766 ( -0.000 -3.134 -1.455) 3.456 2.807 ( 0.000 0.278 4.837) 4.845 3.017 ( -0.000 -1.391 -24.707) 24.747 5.239 ( 0.000 0.536 8.343) 8.360 5.335 ( 0.000 0.608 0.825) 1.025 5.350 ( -0.000 -0.771 -0.478) 0.907 5.386 ( -0.000 -0.810 -5.155) 5.219 6.399 ( -0.000 -0.799 0.966) 1.254 6.408 ( 0.000 -1.622 9.407) 9.545 6.570 ( -0.000 -0.261 -3.846) 3.855 6.729 ( 0.000 2.262 -3.885) 4.495 ======================= Grid point 67 (53/80) ======================= q-point: ( 0.45 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 6.111 -0.517 2.615) 6.667 0.979 ( 0.393 1.838 1.535) 2.426 1.112 ( -0.120 -0.001 6.161) 6.162 1.130 ( -1.030 -0.977 4.217) 4.450 1.222 ( 1.332 -1.750 2.219) 3.124 1.340 ( 0.863 -1.131 -3.496) 3.774 1.441 ( -0.929 -2.274 -2.251) 3.332 1.608 ( -1.435 6.857 1.075) 7.087 1.715 ( -2.507 0.631 -2.616) 3.678 1.839 ( -0.206 1.255 16.429) 16.478 1.871 ( -4.194 1.384 -2.851) 5.257 2.015 ( -1.326 -1.536 1.247) 2.382 2.124 ( -1.222 -5.459 -2.406) 6.089 2.168 ( 2.559 1.406 1.172) 3.147 2.229 ( 1.214 3.922 1.194) 4.276 2.393 ( 2.900 1.450 1.194) 3.456 2.436 ( 1.792 1.191 0.550) 2.220 2.573 ( -3.355 -2.673 -1.918) 4.699 2.606 ( -0.766 1.568 -0.156) 1.752 2.701 ( 0.820 -1.127 5.641) 5.811 2.797 ( 1.753 -2.783 -0.028) 3.289 3.523 ( 1.199 -0.741 -21.988) 22.033 5.045 ( -0.505 0.508 9.592) 9.619 5.311 ( 0.515 0.062 1.522) 1.608 5.363 ( 0.289 -0.868 -0.402) 1.000 5.476 ( -0.271 -1.004 -3.180) 3.346 6.109 ( -2.052 -3.428 16.769) 17.238 6.413 ( 1.788 -0.143 -0.253) 1.811 6.652 ( -1.797 1.260 -4.218) 4.755 6.795 ( -0.771 1.294 -4.045) 4.317 ======================= Grid point 68 (54/80) ======================= q-point: ( 0.30 -0.16 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 7.856 2.709 6.880) 10.788 0.899 ( 4.084 3.086 8.100) 9.581 1.004 ( 6.678 -2.586 6.381) 9.592 1.064 ( 3.533 -1.892 3.421) 5.269 1.199 ( -5.641 0.255 1.478) 5.837 1.263 ( -4.233 -2.046 3.787) 6.037 1.453 ( -2.608 -2.324 -0.848) 3.595 1.501 ( -2.231 0.303 -0.277) 2.268 1.681 ( -2.563 2.911 -2.202) 4.460 1.734 ( 0.980 -0.249 -2.003) 2.244 1.882 ( -0.234 2.041 1.571) 2.586 2.013 ( -0.760 2.580 -3.751) 4.616 2.095 ( -4.410 0.919 -0.000) 4.505 2.220 ( 0.795 1.639 1.092) 2.124 2.269 ( 3.684 1.024 -3.918) 5.474 2.434 ( -1.344 -1.650 -0.746) 2.255 2.466 ( 4.894 2.598 1.935) 5.869 2.528 ( 0.482 -0.322 2.703) 2.764 2.588 ( -1.530 -4.752 0.423) 5.010 2.636 ( 0.363 -0.722 0.892) 1.204 2.831 ( 0.618 -1.885 -0.772) 2.129 3.938 ( 1.141 -0.418 -15.157) 15.206 4.840 ( -0.733 0.257 8.531) 8.567 5.295 ( 0.635 -0.122 1.057) 1.239 5.375 ( 0.329 -0.757 -0.125) 0.835 5.478 ( -0.549 -0.954 3.535) 3.703 5.742 ( -0.567 -0.573 11.438) 11.467 6.458 ( 1.908 0.261 -0.190) 1.935 6.656 ( -3.398 0.535 -1.556) 3.776 6.867 ( -0.573 0.702 -3.436) 3.553 ======================= Grid point 69 (55/80) ======================= q-point: ( 0.16 -0.16 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 6.159 -0.004 -0.000) 6.159 0.949 ( 5.889 4.997 0.000) 7.724 1.012 ( -3.443 -1.047 0.000) 3.599 1.034 ( -5.650 0.446 0.000) 5.668 1.109 ( 2.877 -1.316 -0.000) 3.163 1.205 ( 5.263 -5.047 -0.000) 7.292 1.412 ( -1.468 1.918 0.000) 2.415 1.520 ( -0.432 -3.113 -0.000) 3.143 1.656 ( -3.283 1.346 0.000) 3.549 1.801 ( 1.417 -0.484 -0.000) 1.497 1.815 ( -4.584 -1.584 0.000) 4.850 2.005 ( -2.623 3.679 0.000) 4.519 2.051 ( -0.531 6.296 0.000) 6.319 2.216 ( 0.994 -0.210 -0.000) 1.016 2.371 ( -4.245 -3.897 -0.000) 5.763 2.436 ( 1.356 -0.202 -0.000) 1.371 2.442 ( 1.226 2.238 0.000) 2.552 2.528 ( 1.288 -1.976 -0.000) 2.359 2.601 ( 4.109 -0.283 -0.000) 4.119 2.651 ( 0.848 -0.733 -0.000) 1.121 2.849 ( 0.627 -0.491 -0.000) 0.796 4.131 ( 0.458 -0.360 -0.000) 0.583 4.718 ( -0.504 0.139 0.000) 0.523 5.294 ( 0.426 0.072 -0.000) 0.432 5.371 ( -0.135 -0.950 -0.000) 0.959 5.401 ( 0.536 0.658 0.000) 0.849 5.655 ( 0.091 -0.013 -0.000) 0.092 6.488 ( 1.052 0.556 -0.000) 1.190 6.614 ( -1.965 -0.389 0.000) 2.003 6.891 ( -0.878 0.274 0.000) 0.919 ======================= Grid point 74 (56/80) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 0.000 6.617 5.267) 8.457 0.699 ( 0.000 3.055 24.439) 24.629 0.927 ( 0.000 14.094 0.166) 14.095 1.089 ( 0.000 0.755 4.043) 4.113 1.122 ( -0.000 -8.340 5.455) 9.966 1.487 ( -0.000 -1.045 1.219) 1.605 1.489 ( -0.000 -2.371 -5.616) 6.096 1.561 ( 0.000 -0.314 6.289) 6.297 1.594 ( -0.000 -4.722 -2.737) 5.458 1.800 ( 0.000 0.625 -0.868) 1.069 1.960 ( 0.000 5.178 -3.113) 6.041 2.021 ( 0.000 1.905 1.936) 2.716 2.098 ( 0.000 5.601 0.347) 5.612 2.129 ( -0.000 -3.042 -1.044) 3.216 2.256 ( -0.000 -0.695 -1.385) 1.549 2.295 ( -0.000 -1.761 2.545) 3.095 2.369 ( 0.000 0.173 2.593) 2.599 2.540 ( 0.000 -1.477 4.678) 4.905 2.557 ( 0.000 5.555 -0.661) 5.594 2.833 ( -0.000 -4.411 0.726) 4.470 2.841 ( -0.000 -2.753 -8.602) 9.032 3.920 ( -0.000 -0.982 -15.104) 15.136 4.846 ( 0.000 0.646 8.441) 8.466 5.284 ( -0.000 -0.297 0.842) 0.893 5.392 ( -0.000 -1.368 -0.477) 1.449 5.551 ( -0.000 -3.386 0.897) 3.503 5.835 ( 0.000 -7.642 22.578) 23.837 6.389 ( 0.000 0.927 0.063) 0.929 6.747 ( -0.000 1.590 -4.917) 5.168 6.837 ( 0.000 1.346 -2.511) 2.849 ======================= Grid point 75 (57/80) ======================= q-point: ( 0.18 -0.18 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 9.222 3.503 -0.000) 9.865 0.542 ( 9.597 7.993 0.000) 12.490 0.938 ( 0.418 5.365 0.000) 5.382 1.021 ( 2.061 -4.270 -0.000) 4.741 1.134 ( 5.265 2.979 -0.000) 6.050 1.336 ( -7.027 1.397 0.000) 7.165 1.506 ( -2.137 -1.158 0.000) 2.430 1.594 ( -2.721 -4.893 -0.000) 5.598 1.625 ( 4.095 -0.162 -0.000) 4.098 1.785 ( -1.866 2.676 0.000) 3.262 1.959 ( -1.715 7.653 0.000) 7.843 1.967 ( -5.318 -6.797 -0.000) 8.630 2.071 ( 0.385 6.941 0.000) 6.952 2.248 ( -0.694 -2.809 -0.000) 2.894 2.271 ( 4.855 1.265 -0.000) 5.017 2.318 ( 4.222 1.006 -0.000) 4.340 2.319 ( 3.395 -0.086 -0.000) 3.396 2.482 ( -1.022 -1.542 -0.000) 1.850 2.601 ( 2.369 1.974 0.000) 3.083 2.817 ( -0.992 -6.430 -0.000) 6.506 2.930 ( -4.489 -4.075 -0.000) 6.063 4.108 ( 1.103 -0.989 -0.000) 1.481 4.736 ( -0.494 0.623 0.000) 0.795 5.274 ( 0.507 -0.422 -0.000) 0.659 5.371 ( 0.264 0.701 0.000) 0.749 5.397 ( -0.049 -1.403 -0.000) 1.404 5.650 ( 0.106 0.012 -0.000) 0.107 6.415 ( 2.231 0.320 -0.000) 2.254 6.743 ( -4.630 1.025 0.000) 4.742 6.885 ( 0.743 1.138 0.000) 1.359 ======================= Grid point 78 (58/80) ======================= q-point: (-0.25 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -3.283 -1.540 -6.282) 7.254 1.126 ( -6.201 1.733 4.464) 7.835 1.162 ( -1.827 -0.734 -2.374) 3.084 1.201 ( -0.807 0.321 1.886) 2.077 1.248 ( 3.215 0.304 -2.411) 4.030 1.321 ( 1.638 -0.077 4.613) 4.895 1.425 ( 0.636 -3.820 -1.292) 4.083 1.438 ( 0.304 3.507 -0.543) 3.562 1.525 ( 5.273 1.412 -5.771) 7.943 1.674 ( 2.358 -1.045 8.039) 8.443 1.969 ( -0.465 2.397 -1.984) 3.146 1.999 ( -1.114 -1.715 0.707) 2.164 2.112 ( 0.807 -4.420 -1.681) 4.797 2.171 ( -0.024 3.229 3.832) 5.011 2.337 ( 0.759 0.125 -9.393) 9.424 2.409 ( 1.592 0.308 0.875) 1.843 2.559 ( -1.647 -1.703 -1.718) 2.926 2.587 ( -1.798 0.569 0.883) 2.083 2.666 ( 0.212 0.633 -14.543) 14.558 2.820 ( -0.281 -0.180 -2.267) 2.291 2.849 ( -0.130 0.347 0.823) 0.902 3.106 ( -0.545 0.309 23.740) 23.748 5.216 ( 0.090 -0.065 -8.942) 8.942 5.357 ( -0.461 -0.226 -0.644) 0.823 5.372 ( -0.274 -0.692 3.567) 3.644 5.383 ( 0.557 1.118 2.731) 3.003 6.363 ( 0.794 0.623 -12.149) 12.190 6.496 ( -0.928 0.516 -0.570) 1.205 6.529 ( 0.236 -0.236 1.700) 1.732 6.584 ( 1.371 -0.837 8.334) 8.487 ======================= Grid point 89 (59/80) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -0.000 0.000 -7.621) 7.621 0.762 ( -0.000 0.000 -10.498) 10.498 1.106 ( -0.000 0.000 -2.675) 2.675 1.289 ( 0.000 -0.000 8.006) 8.006 1.330 ( 0.000 -0.000 3.977) 3.977 1.425 ( 0.000 -0.000 0.057) 0.057 1.524 ( 0.000 -0.000 6.293) 6.293 1.570 ( -0.000 0.000 -1.942) 1.942 1.690 ( -0.000 0.000 -3.968) 3.968 1.783 ( -0.000 0.000 -3.567) 3.567 2.058 ( -0.000 0.000 -3.432) 3.432 2.062 ( 0.000 -0.000 4.540) 4.540 2.065 ( -0.000 0.000 -4.726) 4.726 2.205 ( -0.000 0.000 -1.924) 1.924 2.340 ( 0.000 -0.000 0.119) 0.119 2.372 ( 0.000 -0.000 0.054) 0.054 2.474 ( -0.000 0.000 -14.125) 14.125 2.554 ( -0.000 0.000 -5.157) 5.157 2.668 ( -0.000 0.000 -0.706) 0.706 2.695 ( -0.000 0.000 -0.825) 0.825 2.886 ( 0.000 -0.000 2.748) 2.748 3.075 ( 0.000 -0.000 23.986) 23.986 5.224 ( -0.000 0.000 -8.656) 8.656 5.328 ( -0.000 0.000 -0.924) 0.924 5.379 ( 0.000 -0.000 1.516) 1.516 5.400 ( 0.000 -0.000 6.614) 6.614 6.429 ( 0.000 -0.000 2.909) 2.909 6.467 ( -0.000 0.000 -4.213) 4.213 6.582 ( 0.000 -0.000 7.535) 7.535 6.667 ( -0.000 0.000 -4.655) 4.655 ======================= Grid point 90 (60/80) ======================= q-point: (-0.36 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 7.250 -0.000 -2.416) 7.642 0.984 ( 3.007 -0.000 -5.190) 5.998 1.154 ( 1.394 -0.000 3.980) 4.217 1.158 ( -2.503 0.000 -0.763) 2.616 1.279 ( 1.545 -0.000 -0.007) 1.545 1.331 ( -1.085 -0.000 6.275) 6.368 1.402 ( -1.524 0.000 1.087) 1.872 1.614 ( -2.130 0.000 -2.989) 3.670 1.766 ( -2.927 0.000 -2.179) 3.649 1.855 ( -6.241 0.000 1.040) 6.327 1.894 ( 3.798 -0.000 -1.708) 4.164 2.023 ( -6.106 0.000 -1.703) 6.339 2.197 ( 5.583 -0.000 0.104) 5.583 2.220 ( -3.281 0.000 5.449) 6.360 2.288 ( 3.056 -0.000 3.385) 4.560 2.389 ( 0.119 0.000 -1.126) 1.132 2.493 ( 0.700 -0.000 1.646) 1.789 2.617 ( -1.806 -0.000 9.710) 9.877 2.648 ( 0.523 -0.000 4.955) 4.982 2.771 ( 2.669 -0.000 0.606) 2.737 2.798 ( -0.647 -0.000 3.406) 3.466 3.027 ( 2.093 0.000 -24.067) 24.158 5.237 ( -0.639 -0.000 8.302) 8.327 5.347 ( 0.469 -0.000 -0.468) 0.663 5.350 ( 0.641 -0.000 2.056) 2.154 5.374 ( -0.136 0.000 -5.946) 5.948 6.372 ( -1.248 -0.000 10.505) 10.579 6.413 ( 1.567 -0.000 1.778) 2.370 6.564 ( -0.596 0.000 -5.261) 5.294 6.727 ( -2.252 0.000 -3.992) 4.583 ======================= Grid point 91 (61/80) ======================= q-point: ( 0.50 -0.21 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 9.594 -0.000 0.865) 9.633 1.019 ( 3.200 -0.000 3.849) 5.005 1.080 ( -0.744 0.000 1.695) 1.852 1.164 ( 2.439 -0.000 6.375) 6.826 1.211 ( -1.529 0.000 -0.294) 1.557 1.324 ( -0.747 0.000 -1.281) 1.483 1.438 ( 2.069 -0.000 0.760) 2.204 1.538 ( -6.996 0.000 3.051) 7.632 1.628 ( -5.710 0.000 -4.200) 7.088 1.831 ( -2.123 -0.000 9.357) 9.595 1.933 ( 0.101 0.000 -5.755) 5.755 1.965 ( -1.137 -0.000 6.473) 6.572 2.009 ( -1.403 0.000 -2.974) 3.288 2.271 ( 2.210 -0.000 -0.423) 2.250 2.301 ( 2.058 -0.000 2.017) 2.882 2.394 ( -2.154 0.000 -0.923) 2.344 2.459 ( -2.252 0.000 -0.057) 2.253 2.518 ( 4.539 -0.000 0.648) 4.585 2.621 ( -0.347 0.000 0.656) 0.743 2.707 ( 1.192 -0.000 5.683) 5.807 2.805 ( 1.362 -0.000 0.155) 1.371 3.547 ( 1.624 0.000 -21.630) 21.691 5.036 ( -0.812 -0.000 9.609) 9.643 5.323 ( 0.573 -0.000 1.685) 1.780 5.365 ( 0.675 -0.000 -0.214) 0.708 5.464 ( -0.021 0.000 -2.772) 2.772 6.048 ( -1.341 -0.000 16.375) 16.430 6.453 ( 2.269 -0.000 -0.373) 2.299 6.620 ( -2.464 0.000 -2.559) 3.552 6.781 ( -1.655 0.000 -5.295) 5.548 ======================= Grid point 93 (62/80) ======================= q-point: ( 0.36 -0.21 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 8.539 -0.000 8.383) 11.967 1.039 ( -3.448 0.000 2.145) 4.061 1.046 ( 1.501 -0.000 3.994) 4.266 1.067 ( -6.665 0.000 5.368) 8.558 1.127 ( 3.200 -0.000 3.058) 4.426 1.170 ( 7.322 -0.000 6.287) 9.651 1.433 ( -0.005 0.000 -2.219) 2.219 1.453 ( -0.023 -0.000 0.463) 0.464 1.620 ( -4.700 0.000 -4.343) 6.399 1.774 ( -1.181 0.000 -1.537) 1.938 1.829 ( -4.911 0.000 2.320) 5.431 2.015 ( -1.751 0.000 -3.374) 3.801 2.047 ( -1.164 0.000 -4.566) 4.712 2.261 ( 0.686 -0.000 3.014) 3.091 2.309 ( -3.362 0.000 -1.425) 3.651 2.373 ( 0.756 -0.000 -1.664) 1.828 2.496 ( 2.319 -0.000 -0.022) 2.319 2.584 ( 2.022 -0.000 4.051) 4.528 2.614 ( -0.118 0.000 -1.678) 1.682 2.624 ( 3.724 -0.000 2.781) 4.648 2.830 ( 1.134 -0.000 -0.741) 1.355 3.953 ( 0.717 0.000 -14.866) 14.883 4.827 ( -0.709 -0.000 8.521) 8.551 5.305 ( 0.418 -0.000 0.921) 1.012 5.381 ( 0.851 -0.000 0.239) 0.884 5.471 ( 0.376 -0.000 3.345) 3.367 5.735 ( 0.158 -0.000 10.076) 10.077 6.494 ( 1.434 -0.000 -0.054) 1.435 6.600 ( -2.413 0.000 -0.872) 2.566 6.854 ( -1.209 0.000 -3.688) 3.881 ======================= Grid point 94 (63/80) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -7.517 0.000 0.000) 7.517 0.765 ( -13.611 0.000 0.000) 13.611 1.022 ( 4.968 -0.000 -0.000) 4.968 1.163 ( 2.168 -0.000 -0.000) 2.168 1.216 ( 11.670 -0.000 -0.000) 11.670 1.312 ( 7.246 -0.000 -0.000) 7.246 1.374 ( -13.163 0.000 0.000) 13.163 1.457 ( 1.847 -0.000 -0.000) 1.847 1.607 ( -1.758 0.000 0.000) 1.758 1.655 ( -2.485 0.000 0.000) 2.485 1.803 ( -0.901 0.000 0.000) 0.901 2.008 ( -2.475 0.000 0.000) 2.475 2.128 ( 1.503 -0.000 -0.000) 1.503 2.220 ( -5.303 0.000 0.000) 5.303 2.250 ( 2.038 -0.000 -0.000) 2.038 2.432 ( -1.506 0.000 0.000) 1.506 2.504 ( 0.885 -0.000 -0.000) 0.885 2.513 ( 0.946 -0.000 -0.000) 0.946 2.665 ( 1.225 -0.000 -0.000) 1.225 2.684 ( 2.853 -0.000 -0.000) 2.853 2.897 ( 3.955 -0.000 -0.000) 3.955 4.132 ( -0.063 0.000 0.000) 0.063 4.713 ( -0.065 0.000 0.000) 0.065 5.300 ( -0.059 0.000 0.000) 0.059 5.360 ( -0.163 0.000 0.000) 0.163 5.418 ( 0.456 -0.000 -0.000) 0.456 5.656 ( -0.026 0.000 0.000) 0.026 6.515 ( 0.746 -0.000 -0.000) 0.746 6.580 ( -0.586 0.000 0.000) 0.586 6.871 ( -1.070 0.000 0.000) 1.070 ======================= Grid point 97 (64/80) ======================= q-point: ( 0.52 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( -0.000 -1.149 2.780) 3.009 0.977 ( 0.000 1.999 1.002) 2.236 1.109 ( 0.000 1.279 5.796) 5.936 1.172 ( -0.000 -2.972 2.508) 3.889 1.182 ( 0.000 -1.271 7.697) 7.802 1.329 ( -0.000 -1.067 -6.603) 6.688 1.457 ( -0.000 -3.757 -1.788) 4.161 1.609 ( 0.000 12.870 0.414) 12.877 1.734 ( -0.000 -1.073 -3.775) 3.925 1.840 ( 0.000 1.534 17.833) 17.899 1.953 ( 0.000 2.718 -4.145) 4.957 2.060 ( 0.000 -0.097 2.504) 2.505 2.073 ( -0.000 -7.667 2.192) 7.974 2.145 ( -0.000 -3.819 -0.997) 3.947 2.213 ( 0.000 2.114 0.738) 2.239 2.384 ( 0.000 4.435 2.929) 5.315 2.404 ( 0.000 2.874 -1.139) 3.091 2.613 ( 0.000 2.160 -0.207) 2.170 2.614 ( -0.000 -2.457 -2.154) 3.267 2.696 ( 0.000 -1.578 4.926) 5.173 2.773 ( -0.000 -3.569 0.470) 3.600 3.511 ( -0.000 -0.858 -22.168) 22.185 5.050 ( 0.000 0.556 9.636) 9.652 5.305 ( 0.000 0.071 1.465) 1.467 5.360 ( -0.000 -0.939 -0.474) 1.052 5.478 ( -0.000 -1.136 -3.288) 3.478 6.132 ( 0.000 -4.157 16.910) 17.413 6.394 ( -0.000 -0.016 -0.346) 0.346 6.671 ( -0.000 1.240 -5.137) 5.285 6.802 ( 0.000 1.487 -3.241) 3.566 ======================= Grid point 98 (65/80) ======================= q-point: ( 0.38 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 5.363 2.920 4.439) 7.549 0.802 ( 5.768 2.202 18.504) 19.507 0.955 ( -1.113 -2.306 3.540) 4.369 1.011 ( 1.228 -2.561 5.236) 5.957 1.229 ( 1.416 2.039 -1.621) 2.965 1.372 ( -6.226 -0.773 1.134) 6.376 1.478 ( -1.128 -3.909 -1.402) 4.304 1.564 ( -1.735 6.614 0.845) 6.890 1.642 ( 3.533 0.690 2.393) 4.323 1.784 ( -2.922 1.325 -3.358) 4.644 1.904 ( -3.695 0.125 0.100) 3.698 2.031 ( -0.822 1.886 -1.559) 2.581 2.145 ( 1.258 -1.207 0.697) 1.878 2.195 ( 2.035 -2.115 -3.176) 4.324 2.211 ( 1.162 0.627 -0.696) 1.493 2.348 ( 4.284 3.049 2.820) 5.967 2.444 ( 0.930 4.151 -0.249) 4.261 2.519 ( 0.152 -0.296 6.691) 6.700 2.622 ( -0.000 -0.573 -0.528) 0.779 2.672 ( -4.692 -5.270 -2.645) 7.535 2.810 ( 1.808 -3.084 -1.779) 3.993 3.915 ( 1.027 -0.629 -15.198) 15.245 4.853 ( -0.465 0.463 8.464) 8.489 5.283 ( 0.499 -0.260 1.148) 1.279 5.371 ( 0.132 -0.976 -0.331) 1.039 5.491 ( -0.622 -1.802 3.531) 4.013 5.755 ( -0.679 -1.259 13.594) 13.670 6.421 ( 1.605 0.452 -0.397) 1.714 6.725 ( -3.470 0.800 -2.672) 4.452 6.869 ( 0.466 0.850 -2.850) 3.011 ======================= Grid point 99 (66/80) ======================= q-point: ( 0.23 -0.23 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 8.964 0.912 -0.000) 9.010 0.824 ( 5.681 5.472 0.000) 7.888 0.939 ( 7.520 -2.562 -0.000) 7.945 1.023 ( 3.953 -1.890 -0.000) 4.381 1.193 ( -8.163 -0.105 0.000) 8.164 1.236 ( -3.591 -1.655 0.000) 3.954 1.464 ( -3.613 -1.184 0.000) 3.802 1.510 ( -0.121 -1.204 -0.000) 1.211 1.706 ( 0.481 2.452 0.000) 2.499 1.772 ( -0.662 -0.541 -0.000) 0.855 1.858 ( -0.774 3.426 0.000) 3.512 2.053 ( -0.077 4.371 0.000) 4.372 2.093 ( -4.586 2.416 0.000) 5.184 2.202 ( 0.385 -1.338 -0.000) 1.392 2.383 ( 2.019 1.155 -0.000) 2.326 2.387 ( 3.422 -0.147 -0.000) 3.425 2.440 ( 4.941 -1.074 -0.000) 5.056 2.462 ( 0.650 3.140 0.000) 3.207 2.600 ( -4.064 -7.781 -0.000) 8.778 2.639 ( 0.281 -0.199 -0.000) 0.344 2.845 ( -0.116 -1.926 -0.000) 1.929 4.116 ( 1.114 -0.595 -0.000) 1.263 4.732 ( -0.818 0.333 0.000) 0.883 5.282 ( 0.775 -0.090 -0.000) 0.780 5.373 ( -0.059 -1.012 -0.000) 1.013 5.390 ( 0.537 0.529 0.000) 0.754 5.653 ( 0.126 -0.016 -0.000) 0.127 6.460 ( 1.779 0.349 -0.000) 1.813 6.672 ( -3.876 0.240 0.000) 3.884 6.905 ( -0.403 0.625 0.000) 0.744 ======================= Grid point 105 (67/80) ======================= 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.245 ( 0.000 5.825 0.000) 5.825 0.420 ( 0.000 9.314 0.000) 9.314 0.963 ( 0.000 22.544 0.000) 22.544 0.999 ( -0.000 -4.634 -0.000) 4.634 1.060 ( -0.000 -9.370 -0.000) 9.370 1.428 ( 0.000 3.546 0.000) 3.546 1.541 ( -0.000 -2.680 -0.000) 2.680 1.559 ( -0.000 -2.786 -0.000) 2.786 1.615 ( -0.000 -6.124 -0.000) 6.124 1.809 ( 0.000 3.358 0.000) 3.358 1.997 ( 0.000 4.080 0.000) 4.080 1.999 ( 0.000 3.147 0.000) 3.147 2.101 ( 0.000 4.853 0.000) 4.853 2.151 ( -0.000 -3.850 -0.000) 3.850 2.260 ( -0.000 -3.350 -0.000) 3.350 2.277 ( 0.000 0.158 0.000) 0.158 2.305 ( 0.000 3.396 0.000) 3.396 2.500 ( -0.000 -3.375 -0.000) 3.375 2.565 ( 0.000 5.688 0.000) 5.688 2.824 ( -0.000 -4.606 -0.000) 4.606 2.982 ( -0.000 -6.903 -0.000) 6.903 4.095 ( -0.000 -1.018 -0.000) 1.018 4.741 ( 0.000 0.705 0.000) 0.705 5.268 ( -0.000 -0.485 -0.000) 0.485 5.368 ( 0.000 0.653 0.000) 0.653 5.398 ( -0.000 -1.427 -0.000) 1.427 5.649 ( 0.000 0.035 0.000) 0.035 6.389 ( 0.000 1.299 0.000) 1.299 6.808 ( 0.000 0.068 0.000) 0.068 6.864 ( 0.000 1.052 0.000) 1.052 ======================= Grid point 120 (68/80) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -0.000 0.000 -2.806) 2.806 0.954 ( -0.000 0.000 -7.236) 7.236 1.139 ( 0.000 -0.000 5.447) 5.447 1.192 ( -0.000 0.000 -5.458) 5.458 1.253 ( 0.000 -0.000 3.947) 3.947 1.342 ( 0.000 -0.000 6.490) 6.490 1.426 ( 0.000 -0.000 2.689) 2.689 1.638 ( -0.000 0.000 -3.952) 3.952 1.778 ( -0.000 0.000 -4.342) 4.342 1.846 ( -0.000 0.000 -2.583) 2.583 1.975 ( 0.000 -0.000 3.312) 3.312 2.095 ( 0.000 -0.000 0.588) 0.588 2.102 ( -0.000 0.000 -0.326) 0.326 2.233 ( -0.000 0.000 -0.557) 0.557 2.264 ( 0.000 -0.000 10.494) 10.494 2.389 ( -0.000 0.000 -1.758) 1.758 2.487 ( 0.000 -0.000 2.051) 2.051 2.641 ( 0.000 -0.000 1.191) 1.191 2.646 ( 0.000 -0.000 13.011) 13.011 2.733 ( -0.000 0.000 -1.034) 1.034 2.807 ( 0.000 -0.000 4.976) 4.976 3.004 ( -0.000 0.000 -25.340) 25.340 5.245 ( 0.000 -0.000 8.471) 8.471 5.342 ( -0.000 0.000 -0.515) 0.515 5.343 ( 0.000 -0.000 1.856) 1.856 5.376 ( -0.000 0.000 -5.881) 5.881 6.391 ( 0.000 -0.000 11.467) 11.467 6.391 ( 0.000 -0.000 0.701) 0.701 6.570 ( -0.000 0.000 -5.529) 5.529 6.750 ( -0.000 0.000 -3.507) 3.507 ======================= Grid point 121 (69/80) ======================= q-point: ( 0.57 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 6.721 -0.000 0.322) 6.729 0.990 ( 0.383 -0.000 2.677) 2.704 1.107 ( -1.554 -0.000 6.666) 6.845 1.131 ( 0.473 -0.000 3.495) 3.526 1.206 ( 1.523 -0.000 2.096) 2.591 1.328 ( 0.466 0.000 -3.341) 3.374 1.414 ( 0.276 0.000 -1.475) 1.501 1.669 ( -5.524 0.000 -0.942) 5.604 1.753 ( -6.699 0.000 -0.146) 6.700 1.849 ( -0.062 -0.000 15.530) 15.530 1.933 ( -0.582 0.000 -6.115) 6.143 1.937 ( 2.700 -0.000 2.181) 3.471 2.069 ( -3.934 0.000 -0.424) 3.956 2.183 ( 6.951 -0.000 0.981) 7.020 2.259 ( 2.286 -0.000 1.665) 2.828 2.424 ( -0.924 0.000 -1.681) 1.918 2.460 ( 1.298 -0.000 0.814) 1.532 2.526 ( -4.134 0.000 -1.219) 4.310 2.626 ( -0.115 0.000 0.301) 0.322 2.686 ( 0.810 -0.000 6.957) 7.004 2.769 ( 2.215 -0.000 0.012) 2.215 3.516 ( 1.311 0.000 -22.085) 22.124 5.050 ( -0.566 -0.000 9.583) 9.600 5.312 ( 0.505 -0.000 1.699) 1.772 5.355 ( 0.356 -0.000 -0.337) 0.490 5.466 ( -0.121 0.000 -2.889) 2.891 6.079 ( -1.506 -0.000 16.807) 16.874 6.412 ( 1.745 -0.000 -0.592) 1.843 6.664 ( -1.825 0.000 -4.221) 4.598 6.807 ( -0.938 0.000 -3.782) 3.896 ======================= Grid point 123 (70/80) ======================= q-point: ( 0.43 -0.29 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 7.970 -0.000 7.989) 11.285 0.930 ( 2.470 -0.000 4.485) 5.120 0.981 ( 9.003 -0.000 7.649) 11.813 1.046 ( 3.877 -0.000 4.005) 5.574 1.211 ( -4.861 0.000 0.109) 4.862 1.231 ( -7.270 0.000 5.519) 9.128 1.428 ( -0.003 0.000 -1.801) 1.801 1.497 ( -5.186 0.000 1.065) 5.295 1.718 ( -5.202 0.000 -3.787) 6.435 1.727 ( 3.917 -0.000 -0.082) 3.918 1.919 ( -2.470 0.000 0.476) 2.516 2.042 ( -0.826 0.000 -4.137) 4.218 2.077 ( -1.057 0.000 -3.025) 3.204 2.240 ( 1.460 -0.000 3.481) 3.775 2.291 ( 3.660 -0.000 -2.278) 4.311 2.418 ( -2.967 0.000 -0.822) 3.078 2.490 ( -2.300 0.000 -1.353) 2.669 2.510 ( 4.400 -0.000 -0.109) 4.401 2.562 ( 2.643 -0.000 7.997) 8.422 2.622 ( -0.618 0.000 -0.777) 0.992 2.810 ( 1.125 -0.000 -0.704) 1.327 3.934 ( 1.264 0.000 -15.106) 15.159 4.843 ( -0.858 -0.000 8.560) 8.603 5.294 ( 0.724 -0.000 1.091) 1.310 5.368 ( 0.481 -0.000 -0.059) 0.484 5.469 ( -0.171 -0.000 3.274) 3.279 5.737 ( -0.346 -0.000 10.582) 10.588 6.461 ( 1.925 -0.000 -0.286) 1.946 6.660 ( -3.661 0.000 -1.319) 3.892 6.874 ( -0.697 0.000 -3.373) 3.445 ======================= Grid point 125 (71/80) ======================= q-point: ( 0.29 -0.29 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 5.841 -0.000 -0.000) 5.841 0.996 ( 8.562 -0.000 -0.000) 8.562 1.020 ( -11.031 0.000 0.000) 11.031 1.039 ( -6.513 0.000 0.000) 6.513 1.096 ( 4.422 -0.000 -0.000) 4.422 1.143 ( 10.213 -0.000 -0.000) 10.213 1.447 ( -0.514 0.000 0.000) 0.514 1.465 ( 0.352 -0.000 -0.000) 0.352 1.669 ( -4.311 0.000 0.000) 4.311 1.795 ( 1.763 -0.000 -0.000) 1.763 1.805 ( -9.340 0.000 0.000) 9.340 2.053 ( -2.161 0.000 0.000) 2.161 2.110 ( 0.085 -0.000 -0.000) 0.085 2.214 ( 1.571 -0.000 -0.000) 1.571 2.325 ( -5.235 0.000 0.000) 5.235 2.433 ( 1.321 -0.000 -0.000) 1.321 2.476 ( 2.386 -0.000 -0.000) 2.386 2.487 ( 0.714 -0.000 -0.000) 0.714 2.612 ( 4.916 -0.000 -0.000) 4.916 2.640 ( 0.961 -0.000 -0.000) 0.961 2.843 ( 1.656 -0.000 -0.000) 1.656 4.128 ( 0.533 -0.000 -0.000) 0.533 4.720 ( -0.603 0.000 0.000) 0.603 5.295 ( 0.507 -0.000 -0.000) 0.507 5.362 ( -0.097 0.000 0.000) 0.097 5.407 ( 0.600 -0.000 -0.000) 0.600 5.655 ( 0.101 -0.000 -0.000) 0.101 6.495 ( 1.385 -0.000 -0.000) 1.385 6.609 ( -2.472 0.000 0.000) 2.472 6.893 ( -1.136 0.000 0.000) 1.136 ======================= Grid point 129 (72/80) ======================= q-point: ( 0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 0.000 3.211 1.835) 3.698 0.738 ( 0.000 1.612 24.862) 24.915 0.963 ( -0.000 -2.727 1.989) 3.376 1.021 ( -0.000 -3.055 6.879) 7.526 1.201 ( 0.000 4.063 -2.544) 4.794 1.452 ( -0.000 -1.864 -4.803) 5.152 1.502 ( -0.000 -4.367 -2.036) 4.818 1.544 ( 0.000 3.886 6.250) 7.360 1.610 ( 0.000 8.908 2.348) 9.212 1.814 ( -0.000 0.662 -3.672) 3.731 2.003 ( 0.000 -0.837 2.763) 2.887 2.038 ( 0.000 0.367 -0.119) 0.386 2.051 ( -0.000 -3.063 -2.249) 3.800 2.188 ( -0.000 -5.089 -3.626) 6.249 2.199 ( 0.000 0.710 0.312) 0.775 2.317 ( 0.000 5.940 3.326) 6.808 2.429 ( 0.000 5.229 0.906) 5.307 2.520 ( 0.000 -0.584 5.738) 5.768 2.620 ( 0.000 0.844 -0.275) 0.887 2.756 ( -0.000 -6.108 -6.435) 8.872 2.758 ( -0.000 -3.114 0.712) 3.194 3.904 ( -0.000 -0.702 -15.146) 15.163 4.857 ( 0.000 0.554 8.432) 8.450 5.278 ( 0.000 -0.312 1.180) 1.221 5.370 ( -0.000 -1.040 -0.404) 1.116 5.497 ( -0.000 -2.225 3.417) 4.078 5.763 ( 0.000 -1.722 14.788) 14.888 6.404 ( 0.000 0.668 -0.493) 0.831 6.767 ( -0.000 0.714 -3.747) 3.815 6.859 ( 0.000 0.932 -2.068) 2.269 ======================= Grid point 130 (73/80) ======================= q-point: ( 0.30 -0.30 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 7.092 2.417 -0.000) 7.493 0.658 ( 9.654 4.715 -0.000) 10.744 0.904 ( -2.440 -2.881 -0.000) 3.775 0.956 ( 2.684 -2.768 -0.000) 3.856 1.257 ( 0.831 3.677 0.000) 3.769 1.350 ( -7.919 0.274 0.000) 7.924 1.498 ( -0.929 -3.800 -0.000) 3.912 1.563 ( -3.082 5.522 0.000) 6.324 1.629 ( 5.777 0.394 -0.000) 5.790 1.828 ( -3.125 1.929 0.000) 3.673 1.893 ( -3.474 -0.588 0.000) 3.523 2.048 ( 0.396 2.674 0.000) 2.703 2.137 ( 1.422 -1.559 -0.000) 2.110 2.199 ( -0.046 -2.295 -0.000) 2.295 2.308 ( 5.098 4.494 0.000) 6.796 2.317 ( 3.377 -0.065 -0.000) 3.377 2.344 ( 1.767 0.435 -0.000) 1.820 2.483 ( -1.257 3.303 0.000) 3.534 2.628 ( 0.429 -1.213 -0.000) 1.286 2.700 ( -4.583 -4.934 -0.000) 6.735 2.847 ( 0.105 -4.809 -0.000) 4.810 4.092 ( 1.196 -0.739 -0.000) 1.406 4.746 ( -0.628 0.487 0.000) 0.795 5.268 ( 0.622 -0.235 -0.000) 0.665 5.374 ( -0.026 -1.026 -0.000) 1.026 5.382 ( 0.349 0.424 0.000) 0.549 5.651 ( 0.071 0.013 -0.000) 0.072 6.426 ( 1.502 0.646 -0.000) 1.635 6.754 ( -4.255 0.341 0.000) 4.269 6.901 ( 0.905 0.635 -0.000) 1.105 ======================= Grid point 152 (74/80) ======================= q-point: ( 0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.000 -0.000 0.153) 0.153 0.987 ( 0.000 -0.000 2.476) 2.476 1.124 ( 0.000 -0.000 10.418) 10.418 1.139 ( -0.000 0.000 -3.928) 3.928 1.179 ( 0.000 -0.000 8.954) 8.954 1.319 ( -0.000 0.000 -6.410) 6.410 1.415 ( -0.000 0.000 -1.286) 1.286 1.726 ( -0.000 0.000 -4.505) 4.505 1.827 ( 0.000 -0.000 0.881) 0.881 1.846 ( 0.000 -0.000 15.085) 15.085 1.906 ( 0.000 -0.000 2.934) 2.934 1.978 ( -0.000 0.000 -4.863) 4.863 2.061 ( 0.000 -0.000 2.524) 2.524 2.122 ( 0.000 -0.000 1.181) 1.181 2.225 ( 0.000 -0.000 1.242) 1.242 2.441 ( 0.000 -0.000 2.331) 2.331 2.443 ( -0.000 0.000 -3.427) 3.427 2.582 ( -0.000 0.000 -2.799) 2.799 2.624 ( 0.000 -0.000 0.734) 0.734 2.679 ( 0.000 -0.000 7.557) 7.557 2.739 ( 0.000 -0.000 0.168) 0.168 3.503 ( -0.000 0.000 -22.293) 22.293 5.056 ( 0.000 -0.000 9.622) 9.622 5.306 ( 0.000 -0.000 1.657) 1.657 5.351 ( -0.000 0.000 -0.407) 0.407 5.467 ( -0.000 0.000 -2.945) 2.945 6.095 ( 0.000 -0.000 17.068) 17.068 6.394 ( -0.000 0.000 -0.712) 0.712 6.683 ( -0.000 0.000 -5.162) 5.162 6.816 ( -0.000 0.000 -2.934) 2.934 ======================= Grid point 154 (75/80) ======================= q-point: ( 0.50 -0.36 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 5.230 -0.000 3.728) 6.423 0.823 ( 6.626 -0.000 18.124) 19.297 0.931 ( -1.126 0.000 3.201) 3.393 0.990 ( 1.161 -0.000 6.231) 6.338 1.240 ( 0.775 0.000 -2.679) 2.789 1.364 ( -6.207 0.000 0.469) 6.225 1.437 ( -0.814 0.000 -1.287) 1.522 1.639 ( 4.899 -0.000 2.330) 5.424 1.645 ( -9.093 0.000 1.654) 9.242 1.806 ( -3.431 0.000 -3.290) 4.754 1.931 ( 0.756 -0.000 0.149) 0.771 2.037 ( 1.577 -0.000 -2.411) 2.880 2.088 ( -0.671 0.000 -1.054) 1.250 2.190 ( 6.132 -0.000 -3.216) 6.924 2.210 ( 1.497 -0.000 2.610) 3.008 2.409 ( 1.614 -0.000 1.480) 2.190 2.504 ( -1.021 0.000 -2.279) 2.497 2.516 ( 1.190 -0.000 8.389) 8.473 2.565 ( -4.159 0.000 -0.858) 4.246 2.638 ( -1.396 0.000 -1.814) 2.289 2.778 ( 2.311 -0.000 -0.990) 2.514 3.909 ( 1.096 0.000 -15.189) 15.228 4.857 ( -0.558 -0.000 8.500) 8.518 5.280 ( 0.560 -0.000 1.268) 1.386 5.362 ( 0.196 -0.000 -0.306) 0.363 5.474 ( -0.276 -0.000 3.387) 3.399 5.745 ( -0.403 -0.000 11.919) 11.926 6.426 ( 1.473 -0.000 -0.578) 1.582 6.732 ( -3.478 0.000 -2.345) 4.195 6.877 ( 0.415 0.000 -2.688) 2.720 ======================= Grid point 156 (76/80) ======================= q-point: ( 0.36 -0.36 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 8.353 -0.000 -0.000) 8.353 0.874 ( 2.679 -0.000 -0.000) 2.679 0.924 ( 12.144 -0.000 -0.000) 12.144 1.006 ( 4.598 -0.000 -0.000) 4.598 1.192 ( -8.393 0.000 0.000) 8.393 1.212 ( -6.917 0.000 0.000) 6.917 1.453 ( 0.267 -0.000 -0.000) 0.267 1.487 ( -4.419 0.000 0.000) 4.419 1.736 ( 4.325 -0.000 -0.000) 4.325 1.761 ( -4.875 0.000 0.000) 4.875 1.918 ( -2.319 0.000 0.000) 2.319 2.084 ( -0.608 0.000 0.000) 0.608 2.117 ( -0.061 0.000 0.000) 0.061 2.190 ( 0.939 -0.000 -0.000) 0.939 2.386 ( 3.386 -0.000 -0.000) 3.386 2.389 ( 0.634 -0.000 -0.000) 0.634 2.438 ( 1.534 -0.000 -0.000) 1.534 2.501 ( -2.672 0.000 0.000) 2.672 2.516 ( 2.550 -0.000 -0.000) 2.550 2.636 ( -0.515 0.000 0.000) 0.515 2.822 ( 0.900 -0.000 -0.000) 0.900 4.110 ( 1.222 -0.000 -0.000) 1.222 4.735 ( -0.906 0.000 0.000) 0.906 5.281 ( 0.862 -0.000 -0.000) 0.862 5.364 ( -0.045 0.000 0.000) 0.045 5.395 ( 0.593 -0.000 -0.000) 0.593 5.653 ( 0.117 -0.000 -0.000) 0.117 6.464 ( 1.754 -0.000 -0.000) 1.754 6.674 ( -4.079 0.000 0.000) 4.079 6.910 ( -0.470 0.000 0.000) 0.470 ======================= Grid point 162 (77/80) ======================= 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 3.551 0.000) 3.551 0.548 ( 0.000 4.984 0.000) 4.984 0.929 ( -0.000 -3.038 -0.000) 3.038 0.942 ( -0.000 -3.924 -0.000) 3.924 1.240 ( 0.000 6.787 0.000) 6.787 1.479 ( 0.000 2.005 0.000) 2.005 1.510 ( -0.000 -4.936 -0.000) 4.936 1.520 ( -0.000 -1.573 -0.000) 1.573 1.591 ( 0.000 9.847 0.000) 9.847 1.862 ( 0.000 2.451 0.000) 2.451 1.966 ( -0.000 -2.438 -0.000) 2.438 2.030 ( -0.000 -3.717 -0.000) 3.717 2.081 ( -0.000 -1.019 -0.000) 1.019 2.201 ( -0.000 -2.872 -0.000) 2.872 2.272 ( 0.000 9.678 0.000) 9.678 2.279 ( 0.000 0.113 0.000) 0.113 2.325 ( -0.000 -1.712 -0.000) 1.712 2.497 ( 0.000 4.141 0.000) 4.141 2.622 ( -0.000 -0.173 -0.000) 0.173 2.750 ( -0.000 -2.497 -0.000) 2.497 2.843 ( -0.000 -8.251 -0.000) 8.251 4.079 ( -0.000 -0.696 -0.000) 0.696 4.753 ( 0.000 0.549 0.000) 0.549 5.261 ( -0.000 -0.295 -0.000) 0.295 5.374 ( -0.000 -1.055 -0.000) 1.055 5.378 ( 0.000 0.413 0.000) 0.413 5.650 ( 0.000 0.031 0.000) 0.031 6.410 ( 0.000 0.920 0.000) 0.920 6.809 ( 0.000 0.047 0.000) 0.047 6.881 ( 0.000 0.731 0.000) 0.731 ======================= Grid point 186 (78/80) ======================= q-point: ( 0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 0.000 -0.000 0.238) 0.238 0.754 ( 0.000 -0.000 24.442) 24.442 0.934 ( 0.000 -0.000 2.583) 2.583 0.998 ( 0.000 -0.000 7.646) 7.646 1.224 ( -0.000 0.000 -4.167) 4.167 1.429 ( -0.000 0.000 -3.457) 3.457 1.465 ( -0.000 0.000 -3.175) 3.175 1.568 ( 0.000 -0.000 7.614) 7.614 1.785 ( 0.000 -0.000 2.096) 2.096 1.819 ( -0.000 0.000 -4.373) 4.373 1.918 ( -0.000 0.000 -0.543) 0.543 1.998 ( 0.000 -0.000 3.345) 3.345 2.099 ( 0.000 -0.000 0.892) 0.892 2.121 ( -0.000 0.000 -7.727) 7.727 2.192 ( 0.000 -0.000 1.618) 1.618 2.397 ( 0.000 -0.000 1.668) 1.668 2.487 ( 0.000 -0.000 8.036) 8.036 2.531 ( -0.000 0.000 -1.863) 1.863 2.604 ( 0.000 -0.000 1.075) 1.075 2.675 ( -0.000 0.000 -5.069) 5.069 2.737 ( -0.000 0.000 -0.052) 0.052 3.898 ( -0.000 0.000 -15.178) 15.178 4.863 ( 0.000 -0.000 8.452) 8.452 5.275 ( 0.000 -0.000 1.347) 1.347 5.360 ( -0.000 0.000 -0.389) 0.389 5.478 ( 0.000 -0.000 3.420) 3.420 5.750 ( 0.000 -0.000 12.634) 12.634 6.411 ( -0.000 0.000 -0.716) 0.716 6.773 ( -0.000 0.000 -3.327) 3.327 6.867 ( -0.000 0.000 -1.891) 1.891 ======================= Grid point 188 (79/80) ======================= q-point: ( 0.43 -0.43 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 6.279 -0.000 -0.000) 6.279 0.701 ( 9.919 -0.000 -0.000) 9.919 0.880 ( -2.198 0.000 0.000) 2.198 0.930 ( 2.955 -0.000 -0.000) 2.955 1.277 ( -0.732 0.000 0.000) 0.732 1.352 ( -8.066 0.000 0.000) 8.066 1.457 ( -0.484 0.000 0.000) 0.484 1.626 ( -9.098 0.000 0.000) 9.098 1.633 ( 6.188 -0.000 -0.000) 6.188 1.847 ( -3.688 0.000 0.000) 3.688 1.929 ( 0.365 -0.000 -0.000) 0.365 2.046 ( 5.231 -0.000 -0.000) 5.231 2.103 ( 1.136 -0.000 -0.000) 1.136 2.177 ( 0.440 -0.000 -0.000) 0.440 2.316 ( 3.292 -0.000 -0.000) 3.292 2.325 ( 3.169 -0.000 -0.000) 3.169 2.396 ( 1.697 -0.000 -0.000) 1.697 2.544 ( -2.540 0.000 0.000) 2.540 2.567 ( -2.798 0.000 0.000) 2.798 2.666 ( -2.958 0.000 0.000) 2.958 2.796 ( 2.052 -0.000 -0.000) 2.052 4.085 ( 1.188 -0.000 -0.000) 1.188 4.751 ( -0.686 0.000 0.000) 0.686 5.266 ( 0.681 -0.000 -0.000) 0.681 5.364 ( -0.021 0.000 0.000) 0.021 5.386 ( 0.379 -0.000 -0.000) 0.379 5.651 ( 0.055 -0.000 -0.000) 0.055 6.432 ( 1.323 -0.000 -0.000) 1.323 6.757 ( -4.181 0.000 0.000) 4.181 6.906 ( 0.906 -0.000 -0.000) 0.906 ======================= Grid point 220 (80/80) ======================= 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( -0.000 0.000 0.000) 0.000 0.593 ( -0.000 0.000 0.000) 0.000 0.900 ( -0.000 0.000 -0.000) 0.000 0.910 ( -0.000 0.000 0.000) 0.000 1.278 ( -0.000 0.000 -0.000) 0.000 1.463 ( -0.000 0.000 -0.000) 0.000 1.497 ( -0.000 0.000 0.000) 0.000 1.505 ( -0.000 0.000 0.000) 0.000 1.761 ( -0.000 0.000 0.000) 0.000 1.886 ( -0.000 0.000 -0.000) 0.000 1.923 ( -0.000 0.000 -0.000) 0.000 1.943 ( -0.000 0.000 -0.000) 0.000 2.090 ( -0.000 0.000 -0.000) 0.000 2.173 ( -0.000 0.000 0.000) 0.000 2.280 ( -0.000 0.000 0.000) 0.000 2.299 ( -0.000 0.000 -0.000) 0.000 2.379 ( 0.000 0.000 -0.000) 0.000 2.571 ( -0.000 0.000 -0.000) 0.000 2.590 ( -0.000 0.000 -0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 -0.000 -0.000) 0.000 4.072 ( -0.000 0.000 -0.000) 0.000 4.758 ( -0.000 0.000 -0.000) 0.000 5.258 ( -0.000 0.000 -0.000) 0.000 5.364 ( -0.000 0.000 -0.000) 0.000 5.382 ( -0.000 0.000 -0.000) 0.000 5.650 ( -0.000 0.000 -0.000) 0.000 6.419 ( -0.000 0.000 -0.000) 0.000 6.809 ( -0.000 0.000 -0.000) 0.000 6.888 ( -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 3/11760 10.0 28.829 22.795 19.005 0.000 0.000 0.000 3/11760 20.0 7.509 5.384 6.911 0.000 0.000 0.000 3/11760 30.0 4.011 2.858 4.247 0.000 0.000 0.000 3/11760 40.0 2.762 2.000 3.367 0.000 0.000 0.000 3/11760 50.0 2.130 1.565 2.966 0.000 0.000 0.000 3/11760 60.0 1.746 1.297 2.722 0.000 0.000 0.000 3/11760 70.0 1.486 1.113 2.535 0.000 0.000 0.000 3/11760 80.0 1.297 0.977 2.376 0.000 0.000 0.000 3/11760 90.0 1.152 0.873 2.233 0.000 0.000 0.000 3/11760 100.0 1.038 0.789 2.102 0.000 0.000 0.000 3/11760 110.0 0.945 0.721 1.982 0.000 0.000 0.000 3/11760 120.0 0.868 0.663 1.871 0.000 0.000 0.000 3/11760 130.0 0.802 0.614 1.770 0.000 0.000 0.000 3/11760 140.0 0.746 0.572 1.678 0.000 0.000 0.000 3/11760 150.0 0.698 0.535 1.593 0.000 0.000 0.000 3/11760 160.0 0.655 0.503 1.515 0.000 0.000 0.000 3/11760 170.0 0.617 0.475 1.444 0.000 0.000 0.000 3/11760 180.0 0.583 0.449 1.378 0.000 0.000 0.000 3/11760 190.0 0.553 0.426 1.318 0.000 0.000 0.000 3/11760 200.0 0.526 0.406 1.262 0.000 0.000 0.000 3/11760 210.0 0.502 0.387 1.211 0.000 0.000 0.000 3/11760 220.0 0.479 0.370 1.163 0.000 0.000 0.000 3/11760 230.0 0.459 0.354 1.118 0.000 0.000 0.000 3/11760 240.0 0.440 0.340 1.077 0.000 0.000 0.000 3/11760 250.0 0.422 0.326 1.038 0.000 0.000 0.000 3/11760 260.0 0.406 0.314 1.002 0.000 0.000 0.000 3/11760 270.0 0.392 0.303 0.969 0.000 0.000 0.000 3/11760 280.0 0.378 0.292 0.937 0.000 0.000 0.000 3/11760 290.0 0.365 0.282 0.908 0.000 0.000 0.000 3/11760 300.0 0.353 0.273 0.880 0.000 0.000 0.000 3/11760 310.0 0.342 0.264 0.853 0.000 0.000 0.000 3/11760 320.0 0.331 0.256 0.828 0.000 0.000 0.000 3/11760 330.0 0.321 0.248 0.805 0.000 0.000 0.000 3/11760 340.0 0.312 0.241 0.783 0.000 0.000 0.000 3/11760 350.0 0.303 0.234 0.762 0.000 0.000 0.000 3/11760 360.0 0.295 0.228 0.742 0.000 0.000 0.000 3/11760 370.0 0.287 0.222 0.723 0.000 0.000 0.000 3/11760 380.0 0.279 0.216 0.705 0.000 0.000 0.000 3/11760 390.0 0.272 0.211 0.688 0.000 0.000 0.000 3/11760 400.0 0.265 0.205 0.671 0.000 0.000 0.000 3/11760 410.0 0.259 0.201 0.656 0.000 0.000 0.000 3/11760 420.0 0.253 0.196 0.641 0.000 0.000 0.000 3/11760 430.0 0.247 0.191 0.626 0.000 0.000 0.000 3/11760 440.0 0.241 0.187 0.613 0.000 0.000 0.000 3/11760 450.0 0.236 0.183 0.600 0.000 0.000 0.000 3/11760 460.0 0.231 0.179 0.587 0.000 0.000 0.000 3/11760 470.0 0.226 0.175 0.575 0.000 0.000 0.000 3/11760 480.0 0.221 0.172 0.563 0.000 0.000 0.000 3/11760 490.0 0.217 0.168 0.552 0.000 0.000 0.000 3/11760 500.0 0.213 0.165 0.542 0.000 0.000 0.000 3/11760 510.0 0.208 0.162 0.531 0.000 0.000 0.000 3/11760 520.0 0.205 0.158 0.521 0.000 0.000 0.000 3/11760 530.0 0.201 0.155 0.512 0.000 0.000 0.000 3/11760 540.0 0.197 0.153 0.503 0.000 0.000 0.000 3/11760 550.0 0.193 0.150 0.494 0.000 0.000 0.000 3/11760 560.0 0.190 0.147 0.485 0.000 0.000 0.000 3/11760 570.0 0.187 0.145 0.477 0.000 0.000 0.000 3/11760 580.0 0.183 0.142 0.469 0.000 0.000 0.000 3/11760 590.0 0.180 0.140 0.461 0.000 0.000 0.000 3/11760 600.0 0.177 0.137 0.454 0.000 0.000 0.000 3/11760 610.0 0.174 0.135 0.446 0.000 0.000 0.000 3/11760 620.0 0.172 0.133 0.439 0.000 0.000 0.000 3/11760 630.0 0.169 0.131 0.433 0.000 0.000 0.000 3/11760 640.0 0.166 0.129 0.426 0.000 0.000 0.000 3/11760 650.0 0.164 0.127 0.419 0.000 0.000 0.000 3/11760 660.0 0.161 0.125 0.413 0.000 0.000 0.000 3/11760 670.0 0.159 0.123 0.407 0.000 0.000 0.000 3/11760 680.0 0.157 0.121 0.401 0.000 0.000 0.000 3/11760 690.0 0.154 0.120 0.396 0.000 0.000 0.000 3/11760 700.0 0.152 0.118 0.390 0.000 0.000 0.000 3/11760 710.0 0.150 0.116 0.385 0.000 0.000 0.000 3/11760 720.0 0.148 0.115 0.379 0.000 0.000 0.000 3/11760 730.0 0.146 0.113 0.374 0.000 0.000 0.000 3/11760 740.0 0.144 0.112 0.369 0.000 0.000 0.000 3/11760 750.0 0.142 0.110 0.365 0.000 0.000 0.000 3/11760 760.0 0.140 0.109 0.360 0.000 0.000 0.000 3/11760 770.0 0.138 0.107 0.355 0.000 0.000 0.000 3/11760 780.0 0.137 0.106 0.351 0.000 0.000 0.000 3/11760 790.0 0.135 0.105 0.346 0.000 0.000 0.000 3/11760 800.0 0.133 0.103 0.342 0.000 0.000 0.000 3/11760 810.0 0.132 0.102 0.338 0.000 0.000 0.000 3/11760 820.0 0.130 0.101 0.334 0.000 0.000 0.000 3/11760 830.0 0.128 0.100 0.330 0.000 0.000 0.000 3/11760 840.0 0.127 0.098 0.326 0.000 0.000 0.000 3/11760 850.0 0.125 0.097 0.322 0.000 0.000 0.000 3/11760 860.0 0.124 0.096 0.319 0.000 0.000 0.000 3/11760 870.0 0.122 0.095 0.315 0.000 0.000 0.000 3/11760 880.0 0.121 0.094 0.311 0.000 0.000 0.000 3/11760 890.0 0.120 0.093 0.308 0.000 0.000 0.000 3/11760 900.0 0.118 0.092 0.305 0.000 0.000 0.000 3/11760 910.0 0.117 0.091 0.301 0.000 0.000 0.000 3/11760 920.0 0.116 0.090 0.298 0.000 0.000 0.000 3/11760 930.0 0.115 0.089 0.295 0.000 0.000 0.000 3/11760 940.0 0.113 0.088 0.292 0.000 0.000 0.000 3/11760 950.0 0.112 0.087 0.289 0.000 0.000 0.000 3/11760 960.0 0.111 0.086 0.286 0.000 0.000 0.000 3/11760 970.0 0.110 0.085 0.283 0.000 0.000 0.000 3/11760 980.0 0.109 0.084 0.280 0.000 0.000 0.000 3/11760 990.0 0.108 0.084 0.277 0.000 0.000 0.000 3/11760 1000.0 0.107 0.083 0.274 0.000 0.000 0.000 3/11760 Thermal conductivity related properties were written into "kappa-m1756.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:06:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|