----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:46:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.746935210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.746935210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.051651250000001 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.92940095672497 15.999 2 O 0.50000000000000 0.00000000000000 0.07059904327503 15.999 *3 O 0.00000000000000 0.50000000000000 0.59198962163592 15.999 4 O 0.50000000000000 0.00000000000000 0.40801037836408 15.999 *5 O 0.00000000000000 0.00000000000000 0.23768239394255 15.999 6 O 0.50000000000000 0.50000000000000 0.23768239394255 15.999 7 O 0.00000000000000 0.00000000000000 0.76231760605745 15.999 8 O 0.50000000000000 0.50000000000000 0.76231760605745 15.999 *9 Na 0.50000000000000 0.00000000000000 0.58353741369668 22.990 10 Na 0.00000000000000 0.50000000000000 0.41646258630332 22.990 *11 Ti 0.50000000000000 0.00000000000000 0.27396150294802 47.867 12 Ti 0.00000000000000 0.50000000000000 0.72603849705198 47.867 *13 La 0.00000000000000 0.50000000000000 0.10917108349689 138.905 14 La 0.50000000000000 0.00000000000000 0.89082891650311 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.746935210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.746935210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.051651250000001 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.92940095672497 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.07059904327503 15.999 > 2 *3 O 0.00000000000000 0.50000000000000 0.59198962163592 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.40801037836408 15.999 > 4 *5 O 0.00000000000000 0.00000000000000 0.23768239394255 15.999 > 5 6 O 0.50000000000000 0.50000000000000 0.23768239394255 15.999 > 6 7 O 0.00000000000000 0.00000000000000 0.76231760605745 15.999 > 7 8 O 0.50000000000000 0.50000000000000 0.76231760605745 15.999 > 8 *9 Na 0.50000000000000 0.00000000000000 0.58353741369668 22.990 > 9 10 Na 0.00000000000000 0.50000000000000 0.41646258630332 22.990 > 10 *11 Ti 0.50000000000000 0.00000000000000 0.27396150294802 47.867 > 11 12 Ti 0.00000000000000 0.50000000000000 0.72603849705198 47.867 > 12 *13 La 0.00000000000000 0.50000000000000 0.10917108349689 138.905 > 13 14 La 0.50000000000000 0.00000000000000 0.89082891650311 138.905 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.240805630000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.240805630000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.051651250000001 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.92940095672497 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.92940095672497 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.92940095672497 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.92940095672497 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.92940095672497 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.92940095672497 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.92940095672497 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.92940095672497 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.92940095672497 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.07059904327503 15.999 > 2 11 O 0.50000000000000 0.00000000000000 0.07059904327503 15.999 > 2 12 O 0.83333333333333 0.00000000000000 0.07059904327503 15.999 > 2 13 O 0.16666666666667 0.33333333333333 0.07059904327503 15.999 > 2 14 O 0.50000000000000 0.33333333333333 0.07059904327503 15.999 > 2 15 O 0.83333333333333 0.33333333333333 0.07059904327503 15.999 > 2 16 O 0.16666666666667 0.66666666666667 0.07059904327503 15.999 > 2 17 O 0.50000000000000 0.66666666666667 0.07059904327503 15.999 > 2 18 O 0.83333333333333 0.66666666666667 0.07059904327503 15.999 > 2 *19 O 0.00000000000000 0.16666666666667 0.59198962163592 15.999 > 3 20 O 0.33333333333333 0.16666666666667 0.59198962163592 15.999 > 3 21 O 0.66666666666667 0.16666666666667 0.59198962163592 15.999 > 3 22 O 0.00000000000000 0.50000000000000 0.59198962163592 15.999 > 3 23 O 0.33333333333333 0.50000000000000 0.59198962163592 15.999 > 3 24 O 0.66666666666667 0.50000000000000 0.59198962163592 15.999 > 3 25 O 0.00000000000000 0.83333333333333 0.59198962163592 15.999 > 3 26 O 0.33333333333333 0.83333333333333 0.59198962163592 15.999 > 3 27 O 0.66666666666667 0.83333333333333 0.59198962163592 15.999 > 3 28 O 0.16666666666667 0.00000000000000 0.40801037836408 15.999 > 4 29 O 0.50000000000000 0.00000000000000 0.40801037836408 15.999 > 4 30 O 0.83333333333333 0.00000000000000 0.40801037836408 15.999 > 4 31 O 0.16666666666667 0.33333333333333 0.40801037836408 15.999 > 4 32 O 0.50000000000000 0.33333333333333 0.40801037836408 15.999 > 4 33 O 0.83333333333333 0.33333333333333 0.40801037836408 15.999 > 4 34 O 0.16666666666667 0.66666666666667 0.40801037836408 15.999 > 4 35 O 0.50000000000000 0.66666666666667 0.40801037836408 15.999 > 4 36 O 0.83333333333333 0.66666666666667 0.40801037836408 15.999 > 4 *37 O 0.00000000000000 0.00000000000000 0.23768239394255 15.999 > 5 38 O 0.33333333333333 0.00000000000000 0.23768239394255 15.999 > 5 39 O 0.66666666666667 0.00000000000000 0.23768239394255 15.999 > 5 40 O 0.00000000000000 0.33333333333333 0.23768239394255 15.999 > 5 41 O 0.33333333333333 0.33333333333333 0.23768239394255 15.999 > 5 42 O 0.66666666666667 0.33333333333333 0.23768239394255 15.999 > 5 43 O 0.00000000000000 0.66666666666667 0.23768239394255 15.999 > 5 44 O 0.33333333333333 0.66666666666667 0.23768239394255 15.999 > 5 45 O 0.66666666666667 0.66666666666667 0.23768239394255 15.999 > 5 46 O 0.16666666666667 0.16666666666667 0.23768239394255 15.999 > 6 47 O 0.50000000000000 0.16666666666667 0.23768239394255 15.999 > 6 48 O 0.83333333333333 0.16666666666667 0.23768239394255 15.999 > 6 49 O 0.16666666666667 0.50000000000000 0.23768239394255 15.999 > 6 50 O 0.50000000000000 0.50000000000000 0.23768239394255 15.999 > 6 51 O 0.83333333333333 0.50000000000000 0.23768239394255 15.999 > 6 52 O 0.16666666666667 0.83333333333333 0.23768239394255 15.999 > 6 53 O 0.50000000000000 0.83333333333333 0.23768239394255 15.999 > 6 54 O 0.83333333333333 0.83333333333333 0.23768239394255 15.999 > 6 55 O 0.00000000000000 0.00000000000000 0.76231760605745 15.999 > 7 56 O 0.33333333333333 0.00000000000000 0.76231760605745 15.999 > 7 57 O 0.66666666666667 0.00000000000000 0.76231760605745 15.999 > 7 58 O 0.00000000000000 0.33333333333333 0.76231760605745 15.999 > 7 59 O 0.33333333333333 0.33333333333333 0.76231760605745 15.999 > 7 60 O 0.66666666666667 0.33333333333333 0.76231760605745 15.999 > 7 61 O 0.00000000000000 0.66666666666667 0.76231760605745 15.999 > 7 62 O 0.33333333333333 0.66666666666667 0.76231760605745 15.999 > 7 63 O 0.66666666666667 0.66666666666667 0.76231760605745 15.999 > 7 64 O 0.16666666666667 0.16666666666667 0.76231760605745 15.999 > 8 65 O 0.50000000000000 0.16666666666667 0.76231760605745 15.999 > 8 66 O 0.83333333333333 0.16666666666667 0.76231760605745 15.999 > 8 67 O 0.16666666666667 0.50000000000000 0.76231760605745 15.999 > 8 68 O 0.50000000000000 0.50000000000000 0.76231760605745 15.999 > 8 69 O 0.83333333333333 0.50000000000000 0.76231760605745 15.999 > 8 70 O 0.16666666666667 0.83333333333333 0.76231760605745 15.999 > 8 71 O 0.50000000000000 0.83333333333333 0.76231760605745 15.999 > 8 72 O 0.83333333333333 0.83333333333333 0.76231760605745 15.999 > 8 *73 Na 0.16666666666667 0.00000000000000 0.58353741369668 22.990 > 9 74 Na 0.50000000000000 0.00000000000000 0.58353741369668 22.990 > 9 75 Na 0.83333333333333 0.00000000000000 0.58353741369668 22.990 > 9 76 Na 0.16666666666667 0.33333333333333 0.58353741369668 22.990 > 9 77 Na 0.50000000000000 0.33333333333333 0.58353741369668 22.990 > 9 78 Na 0.83333333333333 0.33333333333333 0.58353741369668 22.990 > 9 79 Na 0.16666666666667 0.66666666666667 0.58353741369668 22.990 > 9 80 Na 0.50000000000000 0.66666666666667 0.58353741369668 22.990 > 9 81 Na 0.83333333333333 0.66666666666667 0.58353741369668 22.990 > 9 82 Na 0.00000000000000 0.16666666666667 0.41646258630332 22.990 > 10 83 Na 0.33333333333333 0.16666666666667 0.41646258630332 22.990 > 10 84 Na 0.66666666666667 0.16666666666667 0.41646258630332 22.990 > 10 85 Na 0.00000000000000 0.50000000000000 0.41646258630332 22.990 > 10 86 Na 0.33333333333333 0.50000000000000 0.41646258630332 22.990 > 10 87 Na 0.66666666666667 0.50000000000000 0.41646258630332 22.990 > 10 88 Na 0.00000000000000 0.83333333333333 0.41646258630332 22.990 > 10 89 Na 0.33333333333333 0.83333333333333 0.41646258630332 22.990 > 10 90 Na 0.66666666666667 0.83333333333333 0.41646258630332 22.990 > 10 *91 Ti 0.16666666666667 0.00000000000000 0.27396150294802 47.867 > 11 92 Ti 0.50000000000000 0.00000000000000 0.27396150294802 47.867 > 11 93 Ti 0.83333333333333 0.00000000000000 0.27396150294802 47.867 > 11 94 Ti 0.16666666666667 0.33333333333333 0.27396150294802 47.867 > 11 95 Ti 0.50000000000000 0.33333333333333 0.27396150294802 47.867 > 11 96 Ti 0.83333333333333 0.33333333333333 0.27396150294802 47.867 > 11 97 Ti 0.16666666666667 0.66666666666667 0.27396150294802 47.867 > 11 98 Ti 0.50000000000000 0.66666666666667 0.27396150294802 47.867 > 11 99 Ti 0.83333333333333 0.66666666666667 0.27396150294802 47.867 > 11 100 Ti 0.00000000000000 0.16666666666667 0.72603849705198 47.867 > 12 101 Ti 0.33333333333333 0.16666666666667 0.72603849705198 47.867 > 12 102 Ti 0.66666666666667 0.16666666666667 0.72603849705198 47.867 > 12 103 Ti 0.00000000000000 0.50000000000000 0.72603849705198 47.867 > 12 104 Ti 0.33333333333333 0.50000000000000 0.72603849705198 47.867 > 12 105 Ti 0.66666666666667 0.50000000000000 0.72603849705198 47.867 > 12 106 Ti 0.00000000000000 0.83333333333333 0.72603849705198 47.867 > 12 107 Ti 0.33333333333333 0.83333333333333 0.72603849705198 47.867 > 12 108 Ti 0.66666666666667 0.83333333333333 0.72603849705198 47.867 > 12 *109 La 0.00000000000000 0.16666666666667 0.10917108349689 138.905 > 13 110 La 0.33333333333333 0.16666666666667 0.10917108349689 138.905 > 13 111 La 0.66666666666667 0.16666666666667 0.10917108349689 138.905 > 13 112 La 0.00000000000000 0.50000000000000 0.10917108349689 138.905 > 13 113 La 0.33333333333333 0.50000000000000 0.10917108349689 138.905 > 13 114 La 0.66666666666667 0.50000000000000 0.10917108349689 138.905 > 13 115 La 0.00000000000000 0.83333333333333 0.10917108349689 138.905 > 13 116 La 0.33333333333333 0.83333333333333 0.10917108349689 138.905 > 13 117 La 0.66666666666667 0.83333333333333 0.10917108349689 138.905 > 13 118 La 0.16666666666667 0.00000000000000 0.89082891650311 138.905 > 14 119 La 0.50000000000000 0.00000000000000 0.89082891650311 138.905 > 14 120 La 0.83333333333333 0.00000000000000 0.89082891650311 138.905 > 14 121 La 0.16666666666667 0.33333333333333 0.89082891650311 138.905 > 14 122 La 0.50000000000000 0.33333333333333 0.89082891650311 138.905 > 14 123 La 0.83333333333333 0.33333333333333 0.89082891650311 138.905 > 14 124 La 0.16666666666667 0.66666666666667 0.89082891650311 138.905 > 14 125 La 0.50000000000000 0.66666666666667 0.89082891650311 138.905 > 14 126 La 0.83333333333333 0.66666666666667 0.89082891650311 138.905 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8114352 0.0000000 0.0000000 0.0000000 4.8114352 0.0000000 0.0000000 0.0000000 4.2428542 -------------------------- Born effective charges -------------------------- 1 O -2.5120311 0.0000000 0.0000000 0.0000000 -2.5120311 0.0000000 0.0000000 0.0000000 -2.4263078 2 O -2.5120311 0.0000000 0.0000000 0.0000000 -2.5120311 0.0000000 0.0000000 0.0000000 -2.4263078 3 O -1.1600956 0.0000000 0.0000000 0.0000000 -1.1600956 0.0000000 0.0000000 0.0000000 -3.5676304 4 O -1.1600956 0.0000000 0.0000000 0.0000000 -1.1600956 0.0000000 0.0000000 0.0000000 -3.5676304 5 O -4.7331516 0.0000000 0.0000000 0.0000000 -2.1395239 0.0000000 0.0000000 0.0000000 -1.4453915 6 O -2.1395239 0.0000000 0.0000000 0.0000000 -4.7331516 0.0000000 0.0000000 0.0000000 -1.4453915 7 O -2.1395239 0.0000000 0.0000000 0.0000000 -4.7331516 0.0000000 0.0000000 0.0000000 -1.4453915 8 O -4.7331516 0.0000000 0.0000000 0.0000000 -2.1395239 0.0000000 0.0000000 0.0000000 -1.4453915 9 Na 1.0736015 0.0000000 0.0000000 0.0000000 1.0736015 0.0000000 0.0000000 0.0000000 1.5531880 10 Na 1.0736015 0.0000000 0.0000000 0.0000000 1.0736015 0.0000000 0.0000000 0.0000000 1.5531880 11 Ti 5.6134285 0.0000000 0.0000000 0.0000000 5.6134285 0.0000000 0.0000000 0.0000000 3.8014462 12 Ti 5.6134285 0.0000000 0.0000000 0.0000000 5.6134285 0.0000000 0.0000000 0.0000000 3.8014462 13 La 3.8577722 0.0000000 0.0000000 0.0000000 3.8577722 0.0000000 0.0000000 0.0000000 3.5300869 14 La 3.8577722 0.0000000 0.0000000 0.0000000 3.8577722 0.0000000 0.0000000 0.0000000 3.5300869 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 620 Number of blocks in projector: 627 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (620, 607), data: False |-- (56, 56), data: True |-- (144, 138), data: True |-- (196, 196), data: True |-- (224, 217), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.558 Solver_block: 160 / 160 - Time: 0.391 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.962 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 8421/8421 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 620 Number of blocks in projector: 627 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 56 Use standard eigh solver. Tree of FC basis block matrices: - (620, 607), data: False |-- (56, 56), data: True |-- (144, 138), data: True |-- (196, 196), data: True |-- (224, 217), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 21:46:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:46:58]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.746935210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.746935210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.051651250000001 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.92940095672497 15.999 2 O 0.50000000000000 0.00000000000000 0.07059904327503 15.999 3 O 0.00000000000000 0.50000000000000 0.59198962163592 15.999 4 O 0.50000000000000 0.00000000000000 0.40801037836408 15.999 5 O 0.00000000000000 0.00000000000000 0.23768239394255 15.999 6 O 0.50000000000000 0.50000000000000 0.23768239394255 15.999 7 O 0.00000000000000 0.00000000000000 0.76231760605745 15.999 8 O 0.50000000000000 0.50000000000000 0.76231760605745 15.999 9 Na 0.50000000000000 0.00000000000000 0.58353741369668 22.990 10 Na 0.00000000000000 0.50000000000000 0.41646258630332 22.990 11 Ti 0.50000000000000 0.00000000000000 0.27396150294802 47.867 12 Ti 0.00000000000000 0.50000000000000 0.72603849705198 47.867 13 La 0.00000000000000 0.50000000000000 0.10917108349689 138.905 14 La 0.50000000000000 0.00000000000000 0.89082891650311 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.240805630000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.240805630000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.051651250000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.92940095672497 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.92940095672497 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.92940095672497 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.92940095672497 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.92940095672497 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.92940095672497 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.92940095672497 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.92940095672497 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.92940095672497 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.07059904327503 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.07059904327503 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.07059904327503 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.07059904327503 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.07059904327503 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.07059904327503 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.07059904327503 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.07059904327503 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.07059904327503 15.999 > 10 19 O 0.00000000000000 0.16666666666667 0.59198962163592 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.59198962163592 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.59198962163592 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.59198962163592 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.59198962163592 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.59198962163592 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.59198962163592 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.59198962163592 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.59198962163592 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.40801037836408 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.40801037836408 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.40801037836408 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.40801037836408 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.40801037836408 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.40801037836408 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.40801037836408 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.40801037836408 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.40801037836408 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.23768239394255 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.23768239394255 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.23768239394255 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.23768239394255 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.23768239394255 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.23768239394255 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.23768239394255 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.23768239394255 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.23768239394255 15.999 > 37 46 O 0.16666666666667 0.16666666666667 0.23768239394255 15.999 > 46 47 O 0.50000000000000 0.16666666666667 0.23768239394255 15.999 > 46 48 O 0.83333333333333 0.16666666666667 0.23768239394255 15.999 > 46 49 O 0.16666666666667 0.50000000000000 0.23768239394255 15.999 > 46 50 O 0.50000000000000 0.50000000000000 0.23768239394255 15.999 > 46 51 O 0.83333333333333 0.50000000000000 0.23768239394255 15.999 > 46 52 O 0.16666666666667 0.83333333333333 0.23768239394255 15.999 > 46 53 O 0.50000000000000 0.83333333333333 0.23768239394255 15.999 > 46 54 O 0.83333333333333 0.83333333333333 0.23768239394255 15.999 > 46 55 O 0.00000000000000 0.00000000000000 0.76231760605745 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.76231760605745 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.76231760605745 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.76231760605745 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.76231760605745 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.76231760605745 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.76231760605745 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.76231760605745 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.76231760605745 15.999 > 55 64 O 0.16666666666667 0.16666666666667 0.76231760605745 15.999 > 64 65 O 0.50000000000000 0.16666666666667 0.76231760605745 15.999 > 64 66 O 0.83333333333333 0.16666666666667 0.76231760605745 15.999 > 64 67 O 0.16666666666667 0.50000000000000 0.76231760605745 15.999 > 64 68 O 0.50000000000000 0.50000000000000 0.76231760605745 15.999 > 64 69 O 0.83333333333333 0.50000000000000 0.76231760605745 15.999 > 64 70 O 0.16666666666667 0.83333333333333 0.76231760605745 15.999 > 64 71 O 0.50000000000000 0.83333333333333 0.76231760605745 15.999 > 64 72 O 0.83333333333333 0.83333333333333 0.76231760605745 15.999 > 64 73 Na 0.16666666666667 0.00000000000000 0.58353741369668 22.990 > 73 74 Na 0.50000000000000 0.00000000000000 0.58353741369668 22.990 > 73 75 Na 0.83333333333333 0.00000000000000 0.58353741369668 22.990 > 73 76 Na 0.16666666666667 0.33333333333333 0.58353741369668 22.990 > 73 77 Na 0.50000000000000 0.33333333333333 0.58353741369668 22.990 > 73 78 Na 0.83333333333333 0.33333333333333 0.58353741369668 22.990 > 73 79 Na 0.16666666666667 0.66666666666667 0.58353741369668 22.990 > 73 80 Na 0.50000000000000 0.66666666666667 0.58353741369668 22.990 > 73 81 Na 0.83333333333333 0.66666666666667 0.58353741369668 22.990 > 73 82 Na 0.00000000000000 0.16666666666667 0.41646258630332 22.990 > 82 83 Na 0.33333333333333 0.16666666666667 0.41646258630332 22.990 > 82 84 Na 0.66666666666667 0.16666666666667 0.41646258630332 22.990 > 82 85 Na 0.00000000000000 0.50000000000000 0.41646258630332 22.990 > 82 86 Na 0.33333333333333 0.50000000000000 0.41646258630332 22.990 > 82 87 Na 0.66666666666667 0.50000000000000 0.41646258630332 22.990 > 82 88 Na 0.00000000000000 0.83333333333333 0.41646258630332 22.990 > 82 89 Na 0.33333333333333 0.83333333333333 0.41646258630332 22.990 > 82 90 Na 0.66666666666667 0.83333333333333 0.41646258630332 22.990 > 82 91 Ti 0.16666666666667 0.00000000000000 0.27396150294802 47.867 > 91 92 Ti 0.50000000000000 0.00000000000000 0.27396150294802 47.867 > 91 93 Ti 0.83333333333333 0.00000000000000 0.27396150294802 47.867 > 91 94 Ti 0.16666666666667 0.33333333333333 0.27396150294802 47.867 > 91 95 Ti 0.50000000000000 0.33333333333333 0.27396150294802 47.867 > 91 96 Ti 0.83333333333333 0.33333333333333 0.27396150294802 47.867 > 91 97 Ti 0.16666666666667 0.66666666666667 0.27396150294802 47.867 > 91 98 Ti 0.50000000000000 0.66666666666667 0.27396150294802 47.867 > 91 99 Ti 0.83333333333333 0.66666666666667 0.27396150294802 47.867 > 91 100 Ti 0.00000000000000 0.16666666666667 0.72603849705198 47.867 > 100 101 Ti 0.33333333333333 0.16666666666667 0.72603849705198 47.867 > 100 102 Ti 0.66666666666667 0.16666666666667 0.72603849705198 47.867 > 100 103 Ti 0.00000000000000 0.50000000000000 0.72603849705198 47.867 > 100 104 Ti 0.33333333333333 0.50000000000000 0.72603849705198 47.867 > 100 105 Ti 0.66666666666667 0.50000000000000 0.72603849705198 47.867 > 100 106 Ti 0.00000000000000 0.83333333333333 0.72603849705198 47.867 > 100 107 Ti 0.33333333333333 0.83333333333333 0.72603849705198 47.867 > 100 108 Ti 0.66666666666667 0.83333333333333 0.72603849705198 47.867 > 100 109 La 0.00000000000000 0.16666666666667 0.10917108349689 138.905 > 109 110 La 0.33333333333333 0.16666666666667 0.10917108349689 138.905 > 109 111 La 0.66666666666667 0.16666666666667 0.10917108349689 138.905 > 109 112 La 0.00000000000000 0.50000000000000 0.10917108349689 138.905 > 109 113 La 0.33333333333333 0.50000000000000 0.10917108349689 138.905 > 109 114 La 0.66666666666667 0.50000000000000 0.10917108349689 138.905 > 109 115 La 0.00000000000000 0.83333333333333 0.10917108349689 138.905 > 109 116 La 0.33333333333333 0.83333333333333 0.10917108349689 138.905 > 109 117 La 0.66666666666667 0.83333333333333 0.10917108349689 138.905 > 109 118 La 0.16666666666667 0.00000000000000 0.89082891650311 138.905 > 118 119 La 0.50000000000000 0.00000000000000 0.89082891650311 138.905 > 118 120 La 0.83333333333333 0.00000000000000 0.89082891650311 138.905 > 118 121 La 0.16666666666667 0.33333333333333 0.89082891650311 138.905 > 118 122 La 0.50000000000000 0.33333333333333 0.89082891650311 138.905 > 118 123 La 0.83333333333333 0.33333333333333 0.89082891650311 138.905 > 118 124 La 0.16666666666667 0.66666666666667 0.89082891650311 138.905 > 118 125 La 0.50000000000000 0.66666666666667 0.89082891650311 138.905 > 118 126 La 0.83333333333333 0.66666666666667 0.89082891650311 138.905 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8114352 0.0000000 0.0000000 0.0000000 4.8114352 0.0000000 0.0000000 0.0000000 4.2428542 -------------------------- Born effective charges -------------------------- 1 O -2.5120311 0.0000000 0.0000000 0.0000000 -2.5120311 0.0000000 0.0000000 0.0000000 -2.4263078 2 O -2.5120311 0.0000000 0.0000000 0.0000000 -2.5120311 0.0000000 0.0000000 0.0000000 -2.4263078 3 O -1.1600956 0.0000000 0.0000000 0.0000000 -1.1600956 0.0000000 0.0000000 0.0000000 -3.5676304 4 O -1.1600956 0.0000000 0.0000000 0.0000000 -1.1600956 0.0000000 0.0000000 0.0000000 -3.5676304 5 O -4.7331516 0.0000000 0.0000000 0.0000000 -2.1395239 0.0000000 0.0000000 0.0000000 -1.4453915 6 O -2.1395239 0.0000000 0.0000000 0.0000000 -4.7331516 0.0000000 0.0000000 0.0000000 -1.4453915 7 O -2.1395239 0.0000000 0.0000000 0.0000000 -4.7331516 0.0000000 0.0000000 0.0000000 -1.4453915 8 O -4.7331516 0.0000000 0.0000000 0.0000000 -2.1395239 0.0000000 0.0000000 0.0000000 -1.4453915 9 Na 1.0736015 0.0000000 0.0000000 0.0000000 1.0736015 0.0000000 0.0000000 0.0000000 1.5531880 10 Na 1.0736015 0.0000000 0.0000000 0.0000000 1.0736015 0.0000000 0.0000000 0.0000000 1.5531880 11 Ti 5.6134285 0.0000000 0.0000000 0.0000000 5.6134285 0.0000000 0.0000000 0.0000000 3.8014462 12 Ti 5.6134285 0.0000000 0.0000000 0.0000000 5.6134285 0.0000000 0.0000000 0.0000000 3.8014462 13 La 3.8577722 0.0000000 0.0000000 0.0000000 3.8577722 0.0000000 0.0000000 0.0000000 3.5300869 14 La 3.8577722 0.0000000 0.0000000 0.0000000 3.8577722 0.0000000 0.0000000 0.0000000 3.5300869 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 21:47:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:47:11]------------------------- 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): [3 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.746935210000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.746935210000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.051651250000001 Atomic positions (fractional): 1 O 0.00000000000000 0.50000000000000 0.92940095672497 15.999 2 O 0.50000000000000 0.00000000000000 0.07059904327503 15.999 3 O 0.00000000000000 0.50000000000000 0.59198962163592 15.999 4 O 0.50000000000000 0.00000000000000 0.40801037836408 15.999 5 O 0.00000000000000 0.00000000000000 0.23768239394255 15.999 6 O 0.50000000000000 0.50000000000000 0.23768239394255 15.999 7 O 0.00000000000000 0.00000000000000 0.76231760605745 15.999 8 O 0.50000000000000 0.50000000000000 0.76231760605745 15.999 9 Na 0.50000000000000 0.00000000000000 0.58353741369668 22.990 10 Na 0.00000000000000 0.50000000000000 0.41646258630332 22.990 11 Ti 0.50000000000000 0.00000000000000 0.27396150294802 47.867 12 Ti 0.00000000000000 0.50000000000000 0.72603849705198 47.867 13 La 0.00000000000000 0.50000000000000 0.10917108349689 138.905 14 La 0.50000000000000 0.00000000000000 0.89082891650311 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.240805630000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.240805630000001 0.000000000000000 c 0.000000000000000 0.000000000000000 13.051651250000001 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.92940095672497 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.92940095672497 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.92940095672497 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.92940095672497 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.92940095672497 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.92940095672497 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.92940095672497 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.92940095672497 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.92940095672497 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.07059904327503 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.07059904327503 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.07059904327503 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.07059904327503 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.07059904327503 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.07059904327503 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.07059904327503 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.07059904327503 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.07059904327503 15.999 > 10 19 O 0.00000000000000 0.16666666666667 0.59198962163592 15.999 > 19 20 O 0.33333333333333 0.16666666666667 0.59198962163592 15.999 > 19 21 O 0.66666666666667 0.16666666666667 0.59198962163592 15.999 > 19 22 O 0.00000000000000 0.50000000000000 0.59198962163592 15.999 > 19 23 O 0.33333333333333 0.50000000000000 0.59198962163592 15.999 > 19 24 O 0.66666666666667 0.50000000000000 0.59198962163592 15.999 > 19 25 O 0.00000000000000 0.83333333333333 0.59198962163592 15.999 > 19 26 O 0.33333333333333 0.83333333333333 0.59198962163592 15.999 > 19 27 O 0.66666666666667 0.83333333333333 0.59198962163592 15.999 > 19 28 O 0.16666666666667 0.00000000000000 0.40801037836408 15.999 > 28 29 O 0.50000000000000 0.00000000000000 0.40801037836408 15.999 > 28 30 O 0.83333333333333 0.00000000000000 0.40801037836408 15.999 > 28 31 O 0.16666666666667 0.33333333333333 0.40801037836408 15.999 > 28 32 O 0.50000000000000 0.33333333333333 0.40801037836408 15.999 > 28 33 O 0.83333333333333 0.33333333333333 0.40801037836408 15.999 > 28 34 O 0.16666666666667 0.66666666666667 0.40801037836408 15.999 > 28 35 O 0.50000000000000 0.66666666666667 0.40801037836408 15.999 > 28 36 O 0.83333333333333 0.66666666666667 0.40801037836408 15.999 > 28 37 O 0.00000000000000 0.00000000000000 0.23768239394255 15.999 > 37 38 O 0.33333333333333 0.00000000000000 0.23768239394255 15.999 > 37 39 O 0.66666666666667 0.00000000000000 0.23768239394255 15.999 > 37 40 O 0.00000000000000 0.33333333333333 0.23768239394255 15.999 > 37 41 O 0.33333333333333 0.33333333333333 0.23768239394255 15.999 > 37 42 O 0.66666666666667 0.33333333333333 0.23768239394255 15.999 > 37 43 O 0.00000000000000 0.66666666666667 0.23768239394255 15.999 > 37 44 O 0.33333333333333 0.66666666666667 0.23768239394255 15.999 > 37 45 O 0.66666666666667 0.66666666666667 0.23768239394255 15.999 > 37 46 O 0.16666666666667 0.16666666666667 0.23768239394255 15.999 > 46 47 O 0.50000000000000 0.16666666666667 0.23768239394255 15.999 > 46 48 O 0.83333333333333 0.16666666666667 0.23768239394255 15.999 > 46 49 O 0.16666666666667 0.50000000000000 0.23768239394255 15.999 > 46 50 O 0.50000000000000 0.50000000000000 0.23768239394255 15.999 > 46 51 O 0.83333333333333 0.50000000000000 0.23768239394255 15.999 > 46 52 O 0.16666666666667 0.83333333333333 0.23768239394255 15.999 > 46 53 O 0.50000000000000 0.83333333333333 0.23768239394255 15.999 > 46 54 O 0.83333333333333 0.83333333333333 0.23768239394255 15.999 > 46 55 O 0.00000000000000 0.00000000000000 0.76231760605745 15.999 > 55 56 O 0.33333333333333 0.00000000000000 0.76231760605745 15.999 > 55 57 O 0.66666666666667 0.00000000000000 0.76231760605745 15.999 > 55 58 O 0.00000000000000 0.33333333333333 0.76231760605745 15.999 > 55 59 O 0.33333333333333 0.33333333333333 0.76231760605745 15.999 > 55 60 O 0.66666666666667 0.33333333333333 0.76231760605745 15.999 > 55 61 O 0.00000000000000 0.66666666666667 0.76231760605745 15.999 > 55 62 O 0.33333333333333 0.66666666666667 0.76231760605745 15.999 > 55 63 O 0.66666666666667 0.66666666666667 0.76231760605745 15.999 > 55 64 O 0.16666666666667 0.16666666666667 0.76231760605745 15.999 > 64 65 O 0.50000000000000 0.16666666666667 0.76231760605745 15.999 > 64 66 O 0.83333333333333 0.16666666666667 0.76231760605745 15.999 > 64 67 O 0.16666666666667 0.50000000000000 0.76231760605745 15.999 > 64 68 O 0.50000000000000 0.50000000000000 0.76231760605745 15.999 > 64 69 O 0.83333333333333 0.50000000000000 0.76231760605745 15.999 > 64 70 O 0.16666666666667 0.83333333333333 0.76231760605745 15.999 > 64 71 O 0.50000000000000 0.83333333333333 0.76231760605745 15.999 > 64 72 O 0.83333333333333 0.83333333333333 0.76231760605745 15.999 > 64 73 Na 0.16666666666667 0.00000000000000 0.58353741369668 22.990 > 73 74 Na 0.50000000000000 0.00000000000000 0.58353741369668 22.990 > 73 75 Na 0.83333333333333 0.00000000000000 0.58353741369668 22.990 > 73 76 Na 0.16666666666667 0.33333333333333 0.58353741369668 22.990 > 73 77 Na 0.50000000000000 0.33333333333333 0.58353741369668 22.990 > 73 78 Na 0.83333333333333 0.33333333333333 0.58353741369668 22.990 > 73 79 Na 0.16666666666667 0.66666666666667 0.58353741369668 22.990 > 73 80 Na 0.50000000000000 0.66666666666667 0.58353741369668 22.990 > 73 81 Na 0.83333333333333 0.66666666666667 0.58353741369668 22.990 > 73 82 Na 0.00000000000000 0.16666666666667 0.41646258630332 22.990 > 82 83 Na 0.33333333333333 0.16666666666667 0.41646258630332 22.990 > 82 84 Na 0.66666666666667 0.16666666666667 0.41646258630332 22.990 > 82 85 Na 0.00000000000000 0.50000000000000 0.41646258630332 22.990 > 82 86 Na 0.33333333333333 0.50000000000000 0.41646258630332 22.990 > 82 87 Na 0.66666666666667 0.50000000000000 0.41646258630332 22.990 > 82 88 Na 0.00000000000000 0.83333333333333 0.41646258630332 22.990 > 82 89 Na 0.33333333333333 0.83333333333333 0.41646258630332 22.990 > 82 90 Na 0.66666666666667 0.83333333333333 0.41646258630332 22.990 > 82 91 Ti 0.16666666666667 0.00000000000000 0.27396150294802 47.867 > 91 92 Ti 0.50000000000000 0.00000000000000 0.27396150294802 47.867 > 91 93 Ti 0.83333333333333 0.00000000000000 0.27396150294802 47.867 > 91 94 Ti 0.16666666666667 0.33333333333333 0.27396150294802 47.867 > 91 95 Ti 0.50000000000000 0.33333333333333 0.27396150294802 47.867 > 91 96 Ti 0.83333333333333 0.33333333333333 0.27396150294802 47.867 > 91 97 Ti 0.16666666666667 0.66666666666667 0.27396150294802 47.867 > 91 98 Ti 0.50000000000000 0.66666666666667 0.27396150294802 47.867 > 91 99 Ti 0.83333333333333 0.66666666666667 0.27396150294802 47.867 > 91 100 Ti 0.00000000000000 0.16666666666667 0.72603849705198 47.867 > 100 101 Ti 0.33333333333333 0.16666666666667 0.72603849705198 47.867 > 100 102 Ti 0.66666666666667 0.16666666666667 0.72603849705198 47.867 > 100 103 Ti 0.00000000000000 0.50000000000000 0.72603849705198 47.867 > 100 104 Ti 0.33333333333333 0.50000000000000 0.72603849705198 47.867 > 100 105 Ti 0.66666666666667 0.50000000000000 0.72603849705198 47.867 > 100 106 Ti 0.00000000000000 0.83333333333333 0.72603849705198 47.867 > 100 107 Ti 0.33333333333333 0.83333333333333 0.72603849705198 47.867 > 100 108 Ti 0.66666666666667 0.83333333333333 0.72603849705198 47.867 > 100 109 La 0.00000000000000 0.16666666666667 0.10917108349689 138.905 > 109 110 La 0.33333333333333 0.16666666666667 0.10917108349689 138.905 > 109 111 La 0.66666666666667 0.16666666666667 0.10917108349689 138.905 > 109 112 La 0.00000000000000 0.50000000000000 0.10917108349689 138.905 > 109 113 La 0.33333333333333 0.50000000000000 0.10917108349689 138.905 > 109 114 La 0.66666666666667 0.50000000000000 0.10917108349689 138.905 > 109 115 La 0.00000000000000 0.83333333333333 0.10917108349689 138.905 > 109 116 La 0.33333333333333 0.83333333333333 0.10917108349689 138.905 > 109 117 La 0.66666666666667 0.83333333333333 0.10917108349689 138.905 > 109 118 La 0.16666666666667 0.00000000000000 0.89082891650311 138.905 > 118 119 La 0.50000000000000 0.00000000000000 0.89082891650311 138.905 > 118 120 La 0.83333333333333 0.00000000000000 0.89082891650311 138.905 > 118 121 La 0.16666666666667 0.33333333333333 0.89082891650311 138.905 > 118 122 La 0.50000000000000 0.33333333333333 0.89082891650311 138.905 > 118 123 La 0.83333333333333 0.33333333333333 0.89082891650311 138.905 > 118 124 La 0.16666666666667 0.66666666666667 0.89082891650311 138.905 > 118 125 La 0.50000000000000 0.66666666666667 0.89082891650311 138.905 > 118 126 La 0.83333333333333 0.66666666666667 0.89082891650311 138.905 > 118 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8114352 0.0000000 0.0000000 0.0000000 4.8114352 0.0000000 0.0000000 0.0000000 4.2428542 -------------------------- Born effective charges -------------------------- 1 O -2.5120311 0.0000000 0.0000000 0.0000000 -2.5120311 0.0000000 0.0000000 0.0000000 -2.4263078 2 O -2.5120311 0.0000000 0.0000000 0.0000000 -2.5120311 0.0000000 0.0000000 0.0000000 -2.4263078 3 O -1.1600956 0.0000000 0.0000000 0.0000000 -1.1600956 0.0000000 0.0000000 0.0000000 -3.5676304 4 O -1.1600956 0.0000000 0.0000000 0.0000000 -1.1600956 0.0000000 0.0000000 0.0000000 -3.5676304 5 O -4.7331516 0.0000000 0.0000000 0.0000000 -2.1395239 0.0000000 0.0000000 0.0000000 -1.4453915 6 O -2.1395239 0.0000000 0.0000000 0.0000000 -4.7331516 0.0000000 0.0000000 0.0000000 -1.4453915 7 O -2.1395239 0.0000000 0.0000000 0.0000000 -4.7331516 0.0000000 0.0000000 0.0000000 -1.4453915 8 O -4.7331516 0.0000000 0.0000000 0.0000000 -2.1395239 0.0000000 0.0000000 0.0000000 -1.4453915 9 Na 1.0736015 0.0000000 0.0000000 0.0000000 1.0736015 0.0000000 0.0000000 0.0000000 1.5531880 10 Na 1.0736015 0.0000000 0.0000000 0.0000000 1.0736015 0.0000000 0.0000000 0.0000000 1.5531880 11 Ti 5.6134285 0.0000000 0.0000000 0.0000000 5.6134285 0.0000000 0.0000000 0.0000000 3.8014462 12 Ti 5.6134285 0.0000000 0.0000000 0.0000000 5.6134285 0.0000000 0.0000000 0.0000000 3.8014462 13 La 3.8577722 0.0000000 0.0000000 0.0000000 3.8577722 0.0000000 0.0000000 0.0000000 3.5300869 14 La 3.8577722 0.0000000 0.0000000 0.0000000 3.8577722 0.0000000 0.0000000 0.0000000 3.5300869 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 13 13 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.73, Number of G-points: 295, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 84 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 1.997 ( 0.000 -0.000 0.000) 0.000 1.997 ( -0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.358 ( -0.000 0.000 -0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.780 ( -0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 4.053 ( 0.000 -0.000 0.000) 0.000 4.053 ( -0.000 -0.000 -0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 -0.000 0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 -0.000 0.000) 0.000 6.381 ( -0.000 0.000 0.000) 0.000 6.556 ( -0.000 0.000 0.000) 0.000 6.598 ( 0.000 -0.000 0.000) 0.000 6.598 ( 0.000 0.000 -0.000) 0.000 7.105 ( 0.000 -0.000 0.000) 0.000 7.125 ( 0.000 0.000 0.000) 0.000 7.125 ( 0.000 0.000 0.000) 0.000 7.791 ( 0.000 0.000 0.000) 0.000 7.791 ( -0.000 0.000 0.000) 0.000 8.681 ( 0.000 0.000 0.000) 0.000 8.717 ( 0.000 0.000 0.000) 0.000 9.278 ( 0.000 0.000 -0.000) 0.000 9.278 ( 0.000 0.000 0.000) 0.000 9.353 ( 0.000 -0.000 -0.000) 0.000 9.353 ( 0.000 0.000 -0.000) 0.000 11.735 ( -0.000 0.000 -0.000) 0.000 13.424 ( 0.000 0.000 -0.000) 0.000 15.110 ( 0.000 0.000 0.000) 0.000 15.380 ( 0.000 0.000 0.000) 0.000 17.956 ( 0.000 0.000 -0.000) 0.000 17.956 ( 0.000 0.000 -0.000) 0.000 17.966 ( 0.000 0.000 -0.000) 0.000 17.966 ( 0.000 0.000 -0.000) 0.000 24.774 ( 0.000 0.000 -0.000) 0.000 26.846 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 33.023 0.000 0.000) 33.023 0.753 ( 35.042 0.000 0.000) 35.042 1.227 ( 55.517 0.000 0.000) 55.517 2.113 ( 10.210 0.000 0.000) 10.210 2.131 ( 11.780 0.000 0.000) 11.780 2.377 ( 1.788 0.000 0.000) 1.788 2.505 ( 4.167 0.000 0.000) 4.167 3.253 ( -0.428 0.000 0.000) 0.428 3.319 ( 5.542 0.000 0.000) 5.542 3.820 ( 3.634 0.000 0.000) 3.634 3.903 ( -15.065 0.000 0.000) 15.065 3.913 ( -4.272 0.000 0.000) 4.272 4.071 ( 1.669 0.000 0.000) 1.669 4.854 ( 29.789 0.000 0.000) 29.789 4.866 ( 28.468 0.000 0.000) 28.468 5.161 ( 7.741 0.000 0.000) 7.741 5.830 ( -14.037 0.000 0.000) 14.037 6.025 ( -22.718 0.000 0.000) 22.718 6.416 ( 1.191 0.000 0.000) 1.191 6.632 ( 3.242 0.000 0.000) 3.242 6.998 ( -1.066 0.000 0.000) 1.066 7.088 ( 20.572 0.000 0.000) 20.572 7.192 ( 6.283 0.000 0.000) 6.283 7.498 ( 26.137 0.000 0.000) 26.137 7.822 ( 2.867 0.000 0.000) 2.867 7.908 ( 10.146 0.000 0.000) 10.146 8.806 ( 11.466 0.000 0.000) 11.466 8.885 ( 15.959 0.000 0.000) 15.959 9.354 ( 7.473 0.000 0.000) 7.473 9.425 ( 7.105 0.000 0.000) 7.105 9.583 ( 18.420 0.000 0.000) 18.420 11.692 ( -3.776 0.000 0.000) 3.776 13.278 ( -11.211 0.000 0.000) 11.211 13.640 ( 0.288 0.000 0.000) 0.288 15.056 ( -4.878 0.000 0.000) 4.878 15.323 ( -4.998 0.000 0.000) 4.998 17.916 ( -3.912 0.000 0.000) 3.912 17.925 ( -3.962 0.000 0.000) 3.962 18.491 ( 46.003 0.000 0.000) 46.003 22.518 ( 3.223 0.000 0.000) 3.223 24.770 ( -0.413 0.000 0.000) 0.413 26.685 ( -14.704 0.000 0.000) 14.704 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 38.729 0.000 0.000) 38.729 1.413 ( 28.804 0.000 0.000) 28.804 2.160 ( 30.113 0.000 0.000) 30.113 2.357 ( 12.246 0.000 0.000) 12.246 2.417 ( 14.939 0.000 0.000) 14.939 2.429 ( 3.238 0.000 0.000) 3.238 2.725 ( 21.215 0.000 0.000) 21.215 3.239 ( -0.928 0.000 0.000) 0.928 3.461 ( 7.836 0.000 0.000) 7.836 3.641 ( -9.276 0.000 0.000) 9.276 3.909 ( 4.504 0.000 0.000) 4.504 3.976 ( 10.188 0.000 0.000) 10.188 4.115 ( 2.401 0.000 0.000) 2.401 5.279 ( 1.258 0.000 0.000) 1.258 5.396 ( 14.866 0.000 0.000) 14.866 5.399 ( 11.615 0.000 0.000) 11.615 5.698 ( 10.167 0.000 0.000) 10.167 5.731 ( 2.561 0.000 0.000) 2.561 6.408 ( -1.618 0.000 0.000) 1.618 6.724 ( 5.403 0.000 0.000) 5.403 7.056 ( 6.990 0.000 0.000) 6.990 7.359 ( 9.203 0.000 0.000) 9.203 7.457 ( 15.778 0.000 0.000) 15.778 7.894 ( 3.712 0.000 0.000) 3.712 8.169 ( 38.157 0.000 0.000) 38.157 8.195 ( 18.247 0.000 0.000) 18.247 9.101 ( 15.794 0.000 0.000) 15.794 9.313 ( 24.221 0.000 0.000) 24.221 9.591 ( 15.673 0.000 0.000) 15.673 9.652 ( 15.107 0.000 0.000) 15.107 9.915 ( 10.967 0.000 0.000) 10.967 11.607 ( -3.548 0.000 0.000) 3.548 13.106 ( -3.039 0.000 0.000) 3.039 13.620 ( -3.153 0.000 0.000) 3.153 14.944 ( -4.812 0.000 0.000) 4.812 15.202 ( -6.150 0.000 0.000) 6.150 17.799 ( -7.356 0.000 0.000) 7.356 17.807 ( -7.445 0.000 0.000) 7.445 19.593 ( 55.953 0.000 0.000) 55.953 22.596 ( 3.732 0.000 0.000) 3.732 24.753 ( -1.385 0.000 0.000) 1.385 26.303 ( -21.021 0.000 0.000) 21.021 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 21.580 0.000 0.000) 21.580 2.088 ( 34.023 0.000 0.000) 34.023 2.433 ( 2.582 0.000 0.000) 2.582 2.507 ( 4.213 0.000 0.000) 4.213 2.577 ( 8.680 0.000 0.000) 8.680 2.739 ( 17.296 0.000 0.000) 17.296 3.214 ( -1.565 0.000 0.000) 1.565 3.282 ( 22.238 0.000 0.000) 22.238 3.627 ( 8.080 0.000 0.000) 8.080 3.649 ( 14.589 0.000 0.000) 14.589 3.993 ( 3.557 0.000 0.000) 3.557 4.160 ( 1.843 0.000 0.000) 1.843 4.284 ( 18.104 0.000 0.000) 18.104 5.098 ( -11.778 0.000 0.000) 11.778 5.244 ( -13.901 0.000 0.000) 13.901 5.752 ( 19.099 0.000 0.000) 19.099 5.985 ( 8.647 0.000 0.000) 8.647 6.123 ( 21.698 0.000 0.000) 21.698 6.390 ( 1.935 0.000 0.000) 1.935 6.840 ( 5.622 0.000 0.000) 5.622 7.292 ( 15.508 0.000 0.000) 15.508 7.543 ( 8.318 0.000 0.000) 8.318 7.736 ( 11.604 0.000 0.000) 11.604 7.960 ( 2.415 0.000 0.000) 2.415 8.607 ( 18.488 0.000 0.000) 18.488 8.989 ( 39.184 0.000 0.000) 39.184 9.397 ( 11.768 0.000 0.000) 11.768 9.839 ( 26.197 0.000 0.000) 26.197 9.989 ( 22.559 0.000 0.000) 22.559 10.037 ( 21.874 0.000 0.000) 21.874 10.052 ( 5.866 0.000 0.000) 5.866 11.595 ( 3.721 0.000 0.000) 3.721 13.168 ( 7.453 0.000 0.000) 7.453 13.474 ( -11.716 0.000 0.000) 11.716 14.916 ( 3.266 0.000 0.000) 3.266 15.103 ( -2.400 0.000 0.000) 2.400 17.621 ( -9.761 0.000 0.000) 9.761 17.627 ( -9.868 0.000 0.000) 9.868 20.647 ( 44.991 0.000 0.000) 44.991 22.648 ( 0.843 0.000 0.000) 0.843 24.708 ( -3.121 0.000 0.000) 3.121 25.865 ( -21.038 0.000 0.000) 21.038 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 15.120 0.000 0.000) 15.120 2.448 ( 1.867 0.000 0.000) 1.867 2.601 ( 5.018 0.000 0.000) 5.018 2.645 ( 19.319 0.000 0.000) 19.319 2.708 ( 4.126 0.000 0.000) 4.126 3.173 ( -2.491 0.000 0.000) 2.491 3.177 ( 25.513 0.000 0.000) 25.513 3.589 ( 12.391 0.000 0.000) 12.391 3.781 ( 6.650 0.000 0.000) 6.650 4.055 ( 2.548 0.000 0.000) 2.548 4.075 ( 17.204 0.000 0.000) 17.204 4.186 ( 0.589 0.000 0.000) 0.589 4.636 ( 12.418 0.000 0.000) 12.418 4.892 ( -6.184 0.000 0.000) 6.184 4.974 ( -8.723 0.000 0.000) 8.723 5.973 ( -7.331 0.000 0.000) 7.331 6.151 ( 19.107 0.000 0.000) 19.107 6.498 ( 14.666 0.000 0.000) 14.666 6.522 ( 8.869 0.000 0.000) 8.869 6.940 ( 3.732 0.000 0.000) 3.732 7.646 ( 17.680 0.000 0.000) 17.680 7.692 ( 6.149 0.000 0.000) 6.149 7.948 ( 9.298 0.000 0.000) 9.298 7.989 ( 0.475 0.000 0.000) 0.475 8.844 ( 4.785 0.000 0.000) 4.785 9.490 ( 1.350 0.000 0.000) 1.350 9.740 ( 28.209 0.000 0.000) 28.209 10.204 ( 12.090 0.000 0.000) 12.090 10.436 ( 28.368 0.000 0.000) 28.368 10.481 ( 24.219 0.000 0.000) 24.219 10.514 ( 23.494 0.000 0.000) 23.494 11.800 ( 16.154 0.000 0.000) 16.154 13.141 ( -20.067 0.000 0.000) 20.067 13.313 ( 4.209 0.000 0.000) 4.209 15.094 ( 13.602 0.000 0.000) 13.602 15.152 ( 8.055 0.000 0.000) 8.055 17.410 ( -10.357 0.000 0.000) 10.357 17.414 ( -10.459 0.000 0.000) 10.459 21.417 ( 30.196 0.000 0.000) 30.196 22.618 ( -3.812 0.000 0.000) 3.812 24.630 ( -4.123 0.000 0.000) 4.123 25.452 ( -19.093 0.000 0.000) 19.093 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 8.717 0.000 0.000) 8.717 2.566 ( 9.500 0.000 0.000) 9.500 2.720 ( 6.840 0.000 0.000) 6.840 2.753 ( 0.548 0.000 0.000) 0.548 2.913 ( 7.615 0.000 0.000) 7.615 3.108 ( -3.905 0.000 0.000) 3.905 3.697 ( 21.841 0.000 0.000) 21.841 3.821 ( 9.641 0.000 0.000) 9.641 3.886 ( 3.342 0.000 0.000) 3.342 4.100 ( 1.958 0.000 0.000) 1.958 4.178 ( -5.324 0.000 0.000) 5.324 4.186 ( -0.544 0.000 0.000) 0.544 4.623 ( -4.340 0.000 0.000) 4.340 4.907 ( 4.958 0.000 0.000) 4.958 5.092 ( 12.916 0.000 0.000) 12.916 5.766 ( -11.750 0.000 0.000) 11.750 6.512 ( 15.655 0.000 0.000) 15.655 6.693 ( 7.213 0.000 0.000) 7.213 6.726 ( 7.708 0.000 0.000) 7.708 6.982 ( 0.112 0.000 0.000) 0.112 7.800 ( 4.508 0.000 0.000) 4.508 7.973 ( 13.372 0.000 0.000) 13.372 7.981 ( -1.198 0.000 0.000) 1.198 8.119 ( 7.132 0.000 0.000) 7.132 8.891 ( 1.988 0.000 0.000) 1.988 9.387 ( -9.328 0.000 0.000) 9.328 10.220 ( 17.907 0.000 0.000) 17.907 10.437 ( 9.266 0.000 0.000) 9.266 10.934 ( 18.767 0.000 0.000) 18.767 10.953 ( 18.098 0.000 0.000) 18.098 11.020 ( 27.861 0.000 0.000) 27.861 12.194 ( 18.994 0.000 0.000) 18.994 12.692 ( -21.506 0.000 0.000) 21.506 13.286 ( -6.823 0.000 0.000) 6.823 15.415 ( 15.528 0.000 0.000) 15.528 15.424 ( 16.657 0.000 0.000) 16.657 17.214 ( -8.262 0.000 0.000) 8.262 17.216 ( -8.342 0.000 0.000) 8.342 21.901 ( 17.454 0.000 0.000) 17.454 22.500 ( -7.259 0.000 0.000) 7.259 24.565 ( -1.343 0.000 0.000) 1.343 25.085 ( -16.417 0.000 0.000) 16.417 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.676 ( 4.177 0.000 0.000) 4.177 2.738 ( -1.932 0.000 0.000) 1.932 2.796 ( 11.308 0.000 0.000) 11.308 2.873 ( 7.425 0.000 0.000) 7.425 2.960 ( -3.297 0.000 0.000) 3.297 3.009 ( -5.750 0.000 0.000) 5.750 3.917 ( 2.557 0.000 0.000) 2.557 3.968 ( 4.388 0.000 0.000) 4.388 3.981 ( 4.209 0.000 0.000) 4.209 4.019 ( -7.559 0.000 0.000) 7.559 4.137 ( 1.619 0.000 0.000) 1.619 4.167 ( -1.240 0.000 0.000) 1.240 4.708 ( 11.609 0.000 0.000) 11.609 4.923 ( -5.641 0.000 0.000) 5.641 5.331 ( 10.087 0.000 0.000) 10.087 5.530 ( -10.368 0.000 0.000) 10.368 6.781 ( 10.361 0.000 0.000) 10.361 6.803 ( 3.326 0.000 0.000) 3.326 6.821 ( 1.732 0.000 0.000) 1.732 6.936 ( -4.768 0.000 0.000) 4.768 7.881 ( 3.469 0.000 0.000) 3.469 7.943 ( -2.485 0.000 0.000) 2.485 8.175 ( 6.063 0.000 0.000) 6.063 8.218 ( 1.798 0.000 0.000) 1.798 8.976 ( 6.799 0.000 0.000) 6.799 9.166 ( -10.989 0.000 0.000) 10.989 10.483 ( 7.908 0.000 0.000) 7.908 10.550 ( 1.279 0.000 0.000) 1.279 11.209 ( 7.272 0.000 0.000) 7.272 11.215 ( 6.658 0.000 0.000) 6.658 11.575 ( 26.318 0.000 0.000) 26.318 12.100 ( -24.017 0.000 0.000) 24.017 12.705 ( 18.143 0.000 0.000) 18.143 13.056 ( -14.875 0.000 0.000) 14.875 15.682 ( 8.116 0.000 0.000) 8.116 15.691 ( 7.398 0.000 0.000) 7.398 17.092 ( -3.207 0.000 0.000) 3.207 17.092 ( -3.265 0.000 0.000) 3.265 22.168 ( 9.624 0.000 0.000) 9.624 22.340 ( -7.927 0.000 0.000) 7.927 24.604 ( 5.482 0.000 0.000) 5.482 24.788 ( -12.148 0.000 0.000) 12.148 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 24.098 24.098 0.000) 34.080 0.929 ( 19.989 19.989 0.000) 28.268 1.674 ( 30.296 30.296 0.000) 42.845 2.067 ( 2.965 2.965 0.000) 4.193 2.343 ( 12.039 12.039 0.000) 17.026 2.427 ( 3.342 3.342 0.000) 4.726 2.542 ( 6.480 6.480 0.000) 9.164 3.288 ( 1.481 1.481 0.000) 2.094 3.341 ( 3.707 3.707 0.000) 5.243 3.766 ( -3.889 -3.889 0.000) 5.501 3.773 ( -8.271 -8.271 0.000) 11.697 3.941 ( 6.630 6.630 0.000) 9.377 4.291 ( 10.742 10.742 0.000) 15.191 4.821 ( -9.936 -9.936 0.000) 14.052 5.047 ( 18.655 18.655 0.000) 26.382 5.070 ( 19.806 19.806 0.000) 28.009 5.871 ( -7.327 -7.327 0.000) 10.362 5.874 ( -12.612 -12.612 0.000) 17.836 6.493 ( 3.265 3.265 0.000) 4.617 6.545 ( -1.202 -1.202 0.000) 1.700 7.115 ( 8.692 8.692 0.000) 12.292 7.236 ( 5.179 5.179 0.000) 7.325 7.338 ( 16.526 16.526 0.000) 23.372 7.715 ( 20.807 20.807 0.000) 29.425 7.894 ( 4.743 4.743 0.000) 6.707 8.017 ( 10.670 10.670 0.000) 15.090 8.881 ( 8.141 8.141 0.000) 11.513 9.006 ( 12.251 12.251 0.000) 17.326 9.422 ( 7.147 7.147 0.000) 10.107 9.456 ( 5.375 5.375 0.000) 7.601 9.747 ( 11.309 11.309 0.000) 15.993 11.658 ( -2.995 -2.995 0.000) 4.236 13.200 ( -5.744 -5.744 0.000) 8.123 13.673 ( 0.695 0.695 0.000) 0.982 15.015 ( -3.702 -3.702 0.000) 5.236 15.274 ( -4.338 -4.338 0.000) 6.134 17.807 ( -7.009 -7.009 0.000) 9.912 17.829 ( -6.522 -6.522 0.000) 9.224 18.976 ( 40.805 40.805 0.000) 57.707 22.615 ( 6.170 6.170 0.000) 8.726 24.769 ( -0.150 -0.150 0.000) 0.213 26.542 ( -13.041 -13.041 0.000) 18.443 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 25.263 2.497 0.000) 25.386 1.454 ( 33.918 12.912 0.000) 36.293 2.132 ( 12.086 -2.727 0.000) 12.390 2.219 ( 10.694 -4.766 0.000) 11.708 2.508 ( 4.915 5.027 0.000) 7.030 2.577 ( 10.678 7.040 0.000) 12.790 2.862 ( 23.508 13.103 0.000) 26.913 3.290 ( -0.621 4.295 0.000) 4.340 3.469 ( 7.536 0.935 0.000) 7.594 3.594 ( -4.848 3.538 0.000) 6.002 3.817 ( 7.887 -2.312 0.000) 8.219 4.140 ( 8.974 10.733 0.000) 13.990 4.473 ( 8.146 19.962 0.000) 21.560 4.755 ( 2.261 -25.326 0.000) 25.427 5.442 ( 1.998 2.896 0.000) 3.519 5.526 ( 20.864 7.081 0.000) 22.033 5.685 ( -4.675 -6.433 0.000) 7.952 5.712 ( 9.105 -0.218 0.000) 9.108 6.505 ( -1.249 5.037 0.000) 5.189 6.620 ( 7.462 -5.470 0.000) 9.252 7.216 ( 4.993 14.082 0.000) 14.941 7.518 ( 17.736 8.276 0.000) 19.572 7.653 ( 13.039 15.088 0.000) 19.941 8.024 ( 7.671 6.654 0.000) 10.155 8.245 ( 28.361 14.009 0.000) 31.632 8.271 ( 13.805 12.566 0.000) 18.668 9.132 ( 15.384 3.578 0.000) 15.794 9.366 ( 21.267 5.413 0.000) 21.945 9.665 ( 17.242 6.447 0.000) 18.408 9.690 ( 17.537 4.069 0.000) 18.003 9.910 ( 3.831 -1.475 0.000) 4.105 11.591 ( -2.857 -1.569 0.000) 3.260 13.131 ( 0.421 2.577 0.000) 2.611 13.632 ( -5.079 -0.262 0.000) 5.085 14.933 ( -3.259 -0.918 0.000) 3.386 15.166 ( -5.578 -3.266 0.000) 6.464 17.659 ( -7.778 -11.281 0.000) 13.702 17.682 ( -7.957 -10.105 0.000) 12.862 19.944 ( 49.331 30.495 0.000) 57.995 22.729 ( 4.739 10.712 0.000) 11.714 24.760 ( -0.930 0.579 0.000) 1.095 26.199 ( -19.135 -9.611 0.000) 21.413 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 15.167 -6.224 0.000) 16.395 2.134 ( 30.009 5.048 0.000) 30.430 2.277 ( 6.208 -8.336 0.000) 10.394 2.461 ( 12.322 -6.688 0.000) 14.020 2.625 ( 6.195 5.330 0.000) 8.172 2.808 ( 12.805 2.712 0.000) 13.089 3.271 ( -1.162 4.940 0.000) 5.075 3.304 ( 15.839 2.276 0.000) 16.001 3.629 ( 7.696 0.128 0.000) 7.697 3.696 ( 15.435 7.365 0.000) 17.102 4.022 ( 10.577 -1.115 0.000) 10.635 4.234 ( 1.312 18.034 0.000) 18.081 4.656 ( 9.933 21.375 0.000) 23.570 4.864 ( 4.741 -19.167 0.000) 19.745 5.229 ( -14.581 -0.891 0.000) 14.608 5.535 ( -0.076 -13.495 0.000) 13.496 6.030 ( 19.194 2.260 0.000) 19.326 6.095 ( 19.061 -1.757 0.000) 19.141 6.470 ( -1.272 4.680 0.000) 4.850 6.815 ( 10.767 -1.805 0.000) 10.917 7.373 ( 10.088 8.946 0.000) 13.483 7.851 ( 6.347 9.965 0.000) 11.815 7.870 ( 15.642 22.046 0.000) 27.031 8.176 ( 6.962 15.502 0.000) 16.994 8.569 ( 13.459 2.567 0.000) 13.702 8.799 ( 24.556 -8.130 0.000) 25.867 9.435 ( 11.751 4.149 0.000) 12.462 9.803 ( 7.304 -5.913 0.000) 9.397 9.869 ( 14.179 -4.008 0.000) 14.734 10.166 ( 31.300 12.375 0.000) 33.658 10.269 ( 31.279 10.770 0.000) 33.081 11.581 ( 3.151 -1.342 0.000) 3.425 13.214 ( 6.297 4.049 0.000) 7.486 13.446 ( -13.260 -3.131 0.000) 13.625 14.927 ( 3.671 1.071 0.000) 3.824 15.079 ( -1.898 -2.212 0.000) 2.915 17.482 ( -9.321 -12.026 0.000) 15.216 17.500 ( -9.626 -11.025 0.000) 14.636 20.883 ( 40.581 21.031 0.000) 45.707 22.795 ( 1.284 12.773 0.000) 12.837 24.724 ( -2.646 1.556 0.000) 3.070 25.795 ( -19.644 -6.513 0.000) 20.696 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 5.792 -15.864 0.000) 16.889 2.482 ( 12.153 0.506 0.000) 12.164 2.547 ( 9.294 -5.369 0.000) 10.733 2.752 ( 15.190 1.589 0.000) 15.273 2.755 ( 6.432 7.942 0.000) 10.220 3.116 ( 12.449 -1.620 0.000) 12.554 3.279 ( 7.150 5.329 0.000) 8.917 3.572 ( 11.923 -0.464 0.000) 11.932 3.774 ( 6.165 -0.748 0.000) 6.210 4.001 ( 7.931 -2.853 0.000) 8.429 4.216 ( 8.218 4.139 0.000) 9.202 4.296 ( 6.752 16.957 0.000) 18.252 4.852 ( 0.042 15.908 0.000) 15.908 4.863 ( -2.938 -2.624 0.000) 3.939 4.933 ( -4.719 -1.818 0.000) 5.056 5.621 ( 4.663 -21.186 0.000) 21.693 6.327 ( 9.737 6.051 0.000) 11.464 6.427 ( 13.181 -5.032 0.000) 14.108 6.521 ( 7.837 0.488 0.000) 7.852 7.026 ( 8.834 5.971 0.000) 10.662 7.601 ( 11.198 5.313 0.000) 12.394 7.930 ( 1.956 3.189 0.000) 3.741 8.149 ( 11.658 30.134 0.000) 32.311 8.316 ( 6.603 23.976 0.000) 24.868 8.764 ( 5.394 -5.470 0.000) 7.682 9.228 ( 15.758 -27.975 0.000) 32.108 9.578 ( 3.385 1.948 0.000) 3.906 9.794 ( 1.727 -22.594 0.000) 22.660 10.381 ( 26.675 -3.123 0.000) 26.857 10.848 ( 31.783 23.418 0.000) 39.478 10.942 ( 31.700 23.231 0.000) 39.301 11.763 ( 14.889 -3.604 0.000) 15.319 13.094 ( -20.475 -4.601 0.000) 20.986 13.314 ( 1.705 -0.026 0.000) 1.705 15.099 ( 12.767 0.451 0.000) 12.775 15.135 ( 8.126 -1.571 0.000) 8.276 17.284 ( -9.711 -11.310 0.000) 14.907 17.296 ( -9.978 -10.637 0.000) 14.585 21.587 ( 28.008 15.247 0.000) 31.890 22.772 ( -3.599 13.717 0.000) 14.182 24.654 ( -3.934 2.319 0.000) 4.567 25.406 ( -18.109 -4.248 0.000) 18.601 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 9.917 -15.691 0.000) 18.562 2.633 ( 0.463 -7.126 0.000) 7.141 2.710 ( 9.533 1.134 0.000) 9.600 2.893 ( 7.104 11.099 0.000) 13.178 2.975 ( 5.606 1.931 0.000) 5.929 3.156 ( -1.157 4.348 0.000) 4.499 3.654 ( 19.631 -2.609 0.000) 19.804 3.789 ( 8.493 -2.327 0.000) 8.806 3.871 ( 3.083 -1.484 0.000) 3.421 4.044 ( -0.540 -2.745 0.000) 2.797 4.367 ( 5.480 13.110 0.000) 14.209 4.381 ( -1.427 14.626 0.000) 14.695 4.604 ( -9.041 -1.030 0.000) 9.099 4.861 ( 3.061 -3.495 0.000) 4.646 5.120 ( 10.220 3.712 0.000) 10.873 5.612 ( -5.399 -11.925 0.000) 13.090 6.519 ( 9.648 -0.429 0.000) 9.657 6.636 ( 7.206 -5.757 0.000) 9.223 6.735 ( 11.264 3.025 0.000) 11.663 7.145 ( 2.295 11.953 0.000) 12.171 7.801 ( 7.804 5.321 0.000) 9.445 7.956 ( 0.878 0.303 0.000) 0.929 8.355 ( 8.321 30.183 0.000) 31.309 8.437 ( 4.858 27.257 0.000) 27.686 8.836 ( 3.215 -5.920 0.000) 6.736 9.322 ( -5.983 -13.066 0.000) 14.371 9.716 ( 10.257 -24.984 0.000) 27.008 9.875 ( 4.771 -34.398 0.000) 34.728 10.930 ( 26.618 -4.752 0.000) 27.039 11.390 ( 20.626 28.063 0.000) 34.828 11.493 ( 20.755 30.089 0.000) 36.553 12.139 ( 17.881 -5.052 0.000) 18.581 12.647 ( -20.501 -4.182 0.000) 20.923 13.247 ( -8.123 -3.810 0.000) 8.972 15.393 ( 15.164 -2.020 0.000) 15.298 15.410 ( 15.848 -1.301 0.000) 15.901 17.100 ( -7.739 -10.303 0.000) 12.886 17.107 ( -7.947 -9.889 0.000) 12.687 22.044 ( 16.969 12.897 0.000) 21.314 22.656 ( -7.267 14.065 0.000) 15.831 24.587 ( -1.738 2.224 0.000) 2.823 25.058 ( -15.581 -2.478 0.000) 15.776 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 10.013 -12.768 0.000) 16.226 2.583 ( -5.262 -9.191 0.000) 10.591 2.873 ( 6.571 0.086 0.000) 6.572 2.981 ( -3.591 -0.272 0.000) 3.601 3.038 ( 6.527 11.034 0.000) 12.820 3.133 ( -2.257 8.280 0.000) 8.582 3.894 ( 1.737 -5.328 0.000) 5.604 3.901 ( 0.483 -3.299 0.000) 3.334 3.952 ( 8.688 1.879 0.000) 8.888 4.034 ( -0.605 3.952 0.000) 3.998 4.310 ( -2.889 8.756 0.000) 9.220 4.325 ( -4.437 6.510 0.000) 7.878 4.688 ( 11.544 3.140 0.000) 11.963 4.873 ( -4.267 -1.402 0.000) 4.491 5.304 ( 7.757 -2.384 0.000) 8.115 5.460 ( -7.977 -6.077 0.000) 10.028 6.680 ( 5.185 -4.263 0.000) 6.712 6.722 ( 1.107 -5.300 0.000) 5.414 6.957 ( 9.892 7.730 0.000) 12.554 7.116 ( -4.984 11.715 0.000) 12.732 7.918 ( 3.745 5.525 0.000) 6.675 7.961 ( -0.661 2.839 0.000) 2.915 8.481 ( 3.744 27.616 0.000) 27.869 8.504 ( 1.381 26.836 0.000) 26.871 8.939 ( 7.291 -4.926 0.000) 8.799 9.130 ( -10.561 -5.713 0.000) 12.007 9.891 ( 5.740 -37.776 0.000) 38.210 9.940 ( 0.826 -39.571 0.000) 39.580 11.464 ( 24.697 -3.022 0.000) 24.881 11.686 ( 7.029 28.213 0.000) 29.075 11.775 ( 7.208 28.952 0.000) 29.836 12.040 ( -21.886 -4.698 0.000) 22.385 12.666 ( 17.080 -3.420 0.000) 17.419 13.005 ( -14.807 -4.914 0.000) 15.601 15.655 ( 8.013 -2.580 0.000) 8.418 15.666 ( 7.089 -2.399 0.000) 7.484 16.986 ( -2.956 -9.611 0.000) 10.056 16.988 ( -3.197 -9.450 0.000) 9.976 22.312 ( 10.023 12.984 0.000) 16.403 22.493 ( -8.266 13.785 0.000) 16.073 24.612 ( 4.626 0.988 0.000) 4.731 24.779 ( -11.260 -0.772 0.000) 11.286 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 10.114 10.114 0.000) 14.303 1.837 ( 23.086 23.086 0.000) 32.649 2.061 ( -3.325 -3.325 0.000) 4.703 2.211 ( 3.977 3.977 0.000) 5.624 2.600 ( 4.050 4.050 0.000) 5.728 2.690 ( 5.268 5.268 0.000) 7.450 3.153 ( 12.755 12.755 0.000) 18.038 3.371 ( 2.408 2.408 0.000) 3.405 3.517 ( 4.288 4.288 0.000) 6.064 3.822 ( 13.189 13.189 0.000) 18.652 3.901 ( 8.427 8.427 0.000) 11.917 4.151 ( 2.474 2.474 0.000) 3.499 4.581 ( 0.703 0.703 0.000) 0.994 4.812 ( 12.955 12.955 0.000) 18.321 5.408 ( -6.594 -6.594 0.000) 9.325 5.482 ( -10.849 -10.849 0.000) 15.342 5.773 ( 16.102 16.102 0.000) 22.772 5.831 ( 11.373 11.373 0.000) 16.083 6.551 ( -0.109 -0.109 0.000) 0.154 6.608 ( 4.765 4.765 0.000) 6.739 7.475 ( 4.722 4.722 0.000) 6.677 7.656 ( 14.077 14.077 0.000) 19.907 7.948 ( 11.303 11.303 0.000) 15.985 8.095 ( 3.631 3.631 0.000) 5.136 8.721 ( 25.200 25.200 0.000) 35.638 8.788 ( 30.717 30.717 0.000) 43.440 9.264 ( 10.404 10.404 0.000) 14.713 9.547 ( 12.164 12.164 0.000) 17.202 9.817 ( -7.135 -7.135 0.000) 10.090 9.861 ( 14.353 14.353 0.000) 20.298 9.878 ( 16.602 16.602 0.000) 23.479 11.551 ( -1.836 -1.836 0.000) 2.597 13.212 ( 4.905 4.905 0.000) 6.937 13.558 ( -7.419 -7.419 0.000) 10.492 14.920 ( 0.125 0.125 0.000) 0.176 15.084 ( -4.159 -4.159 0.000) 5.881 17.418 ( -11.358 -11.358 0.000) 16.063 17.458 ( -11.080 -11.080 0.000) 15.669 20.677 ( 37.632 37.632 0.000) 53.220 22.948 ( 9.368 9.368 0.000) 13.248 24.772 ( 0.400 0.400 0.000) 0.565 25.939 ( -14.888 -14.888 0.000) 21.055 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 3.542 -3.308 0.000) 4.846 2.102 ( 11.199 -9.780 0.000) 14.868 2.295 ( 14.531 8.245 0.000) 16.707 2.396 ( 18.280 3.202 0.000) 18.558 2.685 ( 4.549 0.936 0.000) 4.644 2.839 ( 9.748 1.570 0.000) 9.874 3.375 ( 9.751 4.362 0.000) 10.682 3.384 ( -0.584 5.254 0.000) 5.286 3.633 ( 6.210 0.405 0.000) 6.223 3.973 ( 5.694 18.584 0.000) 19.436 4.098 ( 10.260 6.187 0.000) 11.981 4.505 ( 22.688 -8.079 0.000) 24.084 4.574 ( -0.100 8.393 0.000) 8.393 5.019 ( 6.331 13.474 0.000) 14.887 5.226 ( -9.453 0.126 0.000) 9.454 5.270 ( -8.869 -12.332 0.000) 15.190 6.090 ( 12.744 1.752 0.000) 12.864 6.132 ( 17.170 8.302 0.000) 19.072 6.524 ( -1.802 0.733 0.000) 1.945 6.800 ( 13.122 0.887 0.000) 13.152 7.544 ( 5.246 3.293 0.000) 6.194 8.028 ( 18.766 -1.524 0.000) 18.828 8.072 ( 1.591 9.779 0.000) 9.907 8.218 ( 7.389 -5.146 0.000) 9.004 9.103 ( 10.315 41.305 0.000) 42.574 9.165 ( 7.298 40.079 0.000) 40.738 9.570 ( 13.211 9.703 0.000) 16.391 9.628 ( -9.465 -7.854 0.000) 12.299 9.868 ( 18.880 2.422 0.000) 19.034 10.396 ( 39.001 9.973 0.000) 40.256 10.480 ( 40.161 10.374 0.000) 41.479 11.540 ( 1.545 -2.554 0.000) 2.985 13.303 ( 2.977 3.640 0.000) 4.703 13.324 ( -15.169 -9.051 0.000) 17.664 14.960 ( 4.325 2.159 0.000) 4.834 15.027 ( -0.515 -2.358 0.000) 2.413 17.199 ( -10.059 -14.230 0.000) 17.426 17.235 ( -10.553 -13.661 0.000) 17.263 21.403 ( 31.906 27.209 0.000) 41.933 23.088 ( 3.913 13.903 0.000) 14.443 24.767 ( -1.127 2.358 0.000) 2.613 25.616 ( -16.089 -10.379 0.000) 19.146 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 4.416 -8.224 0.000) 9.334 2.432 ( 17.035 -7.224 0.000) 18.504 2.475 ( 5.840 -1.240 0.000) 5.970 2.791 ( 5.869 -3.501 0.000) 6.834 2.798 ( 15.230 3.509 0.000) 15.629 3.095 ( 14.299 -0.316 0.000) 14.303 3.374 ( 1.133 3.540 0.000) 3.717 3.570 ( 8.999 0.141 0.000) 9.000 3.751 ( 4.949 -1.495 0.000) 5.170 4.064 ( 2.517 10.657 0.000) 10.950 4.323 ( 11.841 4.457 0.000) 12.652 4.621 ( 4.964 12.325 0.000) 13.287 4.800 ( 1.180 -3.156 0.000) 3.370 4.906 ( -13.283 2.831 0.000) 13.581 5.204 ( 3.888 13.995 0.000) 14.525 5.228 ( 7.619 -16.255 0.000) 17.952 6.336 ( 10.913 -3.572 0.000) 11.483 6.398 ( 5.737 1.974 0.000) 6.067 6.554 ( 8.524 3.083 0.000) 9.064 7.107 ( 15.533 0.539 0.000) 15.542 7.707 ( 10.113 -1.052 0.000) 10.167 8.044 ( -3.561 6.618 0.000) 7.515 8.373 ( 14.090 -14.644 0.000) 20.321 8.375 ( 7.425 -13.701 0.000) 15.584 9.196 ( 0.749 36.432 0.000) 36.439 9.242 ( 1.641 39.040 0.000) 39.074 9.474 ( -4.868 -0.637 0.000) 4.910 9.703 ( 0.742 11.452 0.000) 11.476 10.306 ( 23.106 -3.433 0.000) 23.359 11.270 ( 40.129 17.114 0.000) 43.626 11.356 ( 41.203 16.891 0.000) 44.531 11.655 ( 11.055 -6.799 0.000) 12.978 12.952 ( -20.513 -9.172 0.000) 22.470 13.296 ( -4.225 -2.217 0.000) 4.771 15.099 ( 8.086 -1.512 0.000) 8.226 15.113 ( 10.637 0.957 0.000) 10.680 17.003 ( -8.967 -14.754 0.000) 17.265 17.027 ( -9.550 -14.358 0.000) 17.244 21.969 ( 23.237 20.111 0.000) 30.732 23.103 ( -2.356 16.535 0.000) 16.702 24.723 ( -3.031 4.239 0.000) 5.212 25.292 ( -15.257 -6.357 0.000) 16.528 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 12.190 -7.272 0.000) 14.194 2.532 ( -0.492 -2.163 0.000) 2.218 2.719 ( 10.207 -0.791 0.000) 10.238 2.938 ( 8.530 -8.173 0.000) 11.814 2.979 ( 3.011 -1.015 0.000) 3.178 3.249 ( 0.754 4.010 0.000) 4.080 3.579 ( 17.245 -5.151 0.000) 17.998 3.719 ( 5.059 -3.309 0.000) 6.045 3.826 ( 2.382 -2.791 0.000) 3.669 4.111 ( 3.196 10.101 0.000) 10.595 4.545 ( 1.734 2.586 0.000) 3.113 4.572 ( -10.838 0.552 0.000) 10.852 4.675 ( -0.290 9.456 0.000) 9.460 4.861 ( 8.271 5.498 0.000) 9.932 5.260 ( 1.300 9.026 0.000) 9.119 5.373 ( 2.096 -10.376 0.000) 10.585 6.482 ( 5.169 -3.081 0.000) 6.018 6.524 ( 7.067 -5.304 0.000) 8.836 6.803 ( 13.356 3.996 0.000) 13.941 7.362 ( 6.802 6.360 0.000) 9.312 7.926 ( 10.190 0.797 0.000) 10.221 7.982 ( -0.500 0.895 0.000) 1.025 8.501 ( 4.600 -22.770 0.000) 23.230 8.578 ( 5.414 -31.044 0.000) 31.513 9.201 ( 0.788 24.317 0.000) 24.330 9.260 ( 0.491 41.005 0.000) 41.008 9.419 ( -1.030 11.757 0.000) 11.803 9.639 ( -5.990 10.870 0.000) 12.411 10.799 ( 24.637 -7.323 0.000) 25.702 11.803 ( 14.882 3.335 0.000) 15.251 12.059 ( 25.544 24.464 0.000) 35.369 12.071 ( 20.286 5.843 0.000) 21.111 12.540 ( -15.034 -5.087 0.000) 15.871 13.128 ( -11.595 -7.835 0.000) 13.994 15.340 ( 13.892 -2.864 0.000) 14.184 15.375 ( 13.604 -2.007 0.000) 13.751 16.838 ( -6.770 -14.030 0.000) 15.578 16.852 ( -7.204 -13.861 0.000) 15.621 22.365 ( 15.721 16.681 0.000) 22.922 23.002 ( -7.035 17.564 0.000) 18.921 24.660 ( -2.366 4.908 0.000) 5.449 24.999 ( -13.030 -2.762 0.000) 13.319 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 12.849 -5.113 0.000) 13.829 2.450 ( -7.547 -3.222 0.000) 8.206 2.872 ( 5.597 -0.310 0.000) 5.606 2.965 ( -3.274 -1.497 0.000) 3.600 3.112 ( 7.467 -5.761 0.000) 9.431 3.223 ( -3.246 -0.805 0.000) 3.345 3.787 ( 2.117 -4.169 0.000) 4.676 3.813 ( 0.424 -4.654 0.000) 4.673 3.966 ( 15.574 -2.923 0.000) 15.846 4.197 ( 2.453 11.481 0.000) 11.740 4.317 ( -10.784 -5.659 0.000) 12.179 4.381 ( -8.565 5.620 0.000) 10.244 4.899 ( 11.607 11.347 0.000) 16.232 5.001 ( 2.946 11.471 0.000) 11.843 5.263 ( -0.291 -0.123 0.000) 0.316 5.313 ( -5.454 -7.633 0.000) 9.382 6.589 ( 3.992 -5.049 0.000) 6.437 6.615 ( 1.638 -5.482 0.000) 5.722 7.083 ( 13.590 4.579 0.000) 14.341 7.327 ( -8.802 7.589 0.000) 11.622 8.052 ( 5.044 4.495 0.000) 6.756 8.079 ( 3.548 7.622 0.000) 8.407 8.567 ( 2.194 -35.847 0.000) 35.914 8.607 ( -1.437 -42.895 0.000) 42.919 9.237 ( 2.250 25.519 0.000) 25.618 9.266 ( -0.252 38.463 0.000) 38.464 9.423 ( 1.714 14.435 0.000) 14.536 9.504 ( -6.050 9.832 0.000) 11.544 11.311 ( 25.087 -9.837 0.000) 26.946 11.798 ( -19.778 -11.543 0.000) 22.900 12.234 ( 10.877 12.854 0.000) 16.838 12.362 ( 3.230 25.337 0.000) 25.542 12.629 ( 12.318 4.759 0.000) 13.205 12.866 ( -12.450 -7.757 0.000) 14.669 15.583 ( 7.590 -4.257 0.000) 8.702 15.598 ( 6.222 -4.045 0.000) 7.421 16.739 ( -2.491 -13.334 0.000) 13.565 16.745 ( -2.972 -13.285 0.000) 13.614 22.632 ( 10.882 16.385 0.000) 19.670 22.833 ( -9.028 17.321 0.000) 19.533 24.656 ( 2.492 3.519 0.000) 4.312 24.772 ( -8.700 0.604 0.000) 8.721 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 0.055 0.055 0.000) 0.078 1.932 ( -0.002 -0.002 0.000) 0.002 2.393 ( 4.814 4.814 0.000) 6.808 2.639 ( 15.023 15.023 0.000) 21.245 2.703 ( 1.311 1.311 0.000) 1.855 2.912 ( 6.184 6.184 0.000) 8.746 3.452 ( 0.654 0.654 0.000) 0.925 3.476 ( 5.396 5.396 0.000) 7.631 3.657 ( 2.251 2.251 0.000) 3.183 4.226 ( 6.468 6.468 0.000) 9.148 4.333 ( 7.054 7.054 0.000) 9.976 4.474 ( 13.645 13.645 0.000) 19.297 4.707 ( 3.604 3.604 0.000) 5.097 5.036 ( -10.167 -10.167 0.000) 14.378 5.162 ( -4.516 -4.516 0.000) 6.387 5.270 ( 9.186 9.186 0.000) 12.992 6.160 ( 4.681 4.681 0.000) 6.619 6.339 ( 9.585 9.585 0.000) 13.555 6.526 ( 0.936 0.936 0.000) 1.324 6.862 ( 5.235 5.235 0.000) 7.404 7.475 ( -5.733 -5.733 0.000) 8.108 8.112 ( 7.803 7.803 0.000) 11.035 8.139 ( -0.874 -0.874 0.000) 1.236 8.209 ( 1.628 1.628 0.000) 2.303 9.377 ( -7.771 -7.771 0.000) 10.989 9.672 ( 8.289 8.289 0.000) 11.722 9.969 ( 8.568 8.568 0.000) 12.118 10.066 ( 34.381 34.381 0.000) 48.622 10.148 ( 34.220 34.220 0.000) 48.394 10.677 ( 25.833 25.833 0.000) 36.533 10.800 ( 27.020 27.020 0.000) 38.211 11.489 ( -1.833 -1.833 0.000) 2.592 13.074 ( -15.080 -15.080 0.000) 21.327 13.327 ( -2.006 -2.006 0.000) 2.837 15.007 ( 1.018 1.018 0.000) 1.440 15.022 ( 4.144 4.144 0.000) 5.860 16.929 ( -11.797 -11.797 0.000) 16.684 16.966 ( -12.212 -12.212 0.000) 17.270 21.933 ( 23.594 23.594 0.000) 33.367 23.314 ( 7.473 7.473 0.000) 10.568 24.809 ( 1.447 1.447 0.000) 2.046 25.390 ( -11.273 -11.273 0.000) 15.942 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 2.217 -0.112 0.000) 2.220 2.174 ( 17.462 -13.263 0.000) 21.928 2.500 ( 4.672 3.473 0.000) 5.822 2.737 ( 1.836 -0.914 0.000) 2.051 2.872 ( 6.026 1.982 0.000) 6.344 3.136 ( 15.717 5.649 0.000) 16.701 3.410 ( -4.120 -0.515 0.000) 4.152 3.589 ( 5.353 1.674 0.000) 5.609 3.716 ( 2.892 -1.631 0.000) 3.320 4.364 ( 0.089 15.497 0.000) 15.497 4.390 ( 9.745 3.342 0.000) 10.302 4.732 ( -4.671 -2.912 0.000) 5.504 4.782 ( 7.050 3.706 0.000) 7.965 4.971 ( 11.338 -8.291 0.000) 14.046 5.010 ( -8.767 4.712 0.000) 9.953 5.425 ( 4.658 8.638 0.000) 9.814 6.276 ( 6.485 -2.437 0.000) 6.927 6.404 ( -1.116 -1.437 0.000) 1.819 6.668 ( 10.978 7.666 0.000) 13.390 7.012 ( 9.194 -9.462 0.000) 13.193 7.415 ( 0.317 -22.150 0.000) 22.152 8.137 ( -7.558 0.678 0.000) 7.589 8.159 ( 1.313 -5.026 0.000) 5.194 8.256 ( 5.199 2.352 0.000) 5.706 9.248 ( -3.675 -2.918 0.000) 4.693 9.770 ( 1.234 10.814 0.000) 10.884 10.174 ( 10.939 9.766 0.000) 14.664 10.456 ( 4.917 56.228 0.000) 56.442 10.482 ( 11.997 48.080 0.000) 49.554 11.494 ( 3.511 -8.244 0.000) 8.961 11.556 ( 46.742 11.328 0.000) 48.095 11.649 ( 47.105 12.417 0.000) 48.714 12.727 ( -17.663 -12.248 0.000) 21.494 13.204 ( -9.961 -7.079 0.000) 12.220 15.088 ( 7.083 0.693 0.000) 7.117 15.142 ( 7.746 1.999 0.000) 8.000 16.716 ( -8.989 -12.684 0.000) 15.546 16.740 ( -9.713 -13.084 0.000) 16.295 22.358 ( 17.831 17.055 0.000) 24.675 23.383 ( -0.698 9.627 0.000) 9.652 24.816 ( -0.858 4.453 0.000) 4.535 25.165 ( -10.490 -5.680 0.000) 11.929 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 13.410 -1.668 0.000) 13.514 2.542 ( 17.226 -16.184 0.000) 23.636 2.547 ( -0.892 3.201 0.000) 3.323 2.778 ( 2.328 -2.480 0.000) 3.401 2.921 ( -0.300 -5.460 0.000) 5.468 3.278 ( -6.605 -2.567 0.000) 7.086 3.508 ( 17.258 1.102 0.000) 17.293 3.682 ( 3.440 -0.836 0.000) 3.540 3.761 ( 1.576 -3.312 0.000) 3.668 4.373 ( 0.807 12.227 0.000) 12.254 4.519 ( -11.884 -2.175 0.000) 12.082 4.591 ( 6.734 2.887 0.000) 7.327 4.868 ( -2.004 7.634 0.000) 7.892 4.965 ( 9.985 2.469 0.000) 10.286 5.206 ( 6.792 -5.442 0.000) 8.703 5.452 ( -1.846 9.452 0.000) 9.631 6.401 ( 1.791 -4.532 0.000) 4.873 6.407 ( 5.571 -6.451 0.000) 8.523 6.899 ( 11.475 5.004 0.000) 12.519 7.222 ( 10.287 -23.231 0.000) 25.406 7.473 ( 4.563 -37.854 0.000) 38.128 7.897 ( -14.164 -7.757 0.000) 16.149 8.197 ( 1.419 -2.077 0.000) 2.516 8.308 ( -0.153 1.707 0.000) 1.714 9.240 ( 2.844 3.543 0.000) 4.544 9.716 ( -6.199 11.215 0.000) 12.814 10.363 ( 6.658 34.780 0.000) 35.412 10.505 ( 0.635 59.289 0.000) 59.292 10.751 ( 15.906 19.508 0.000) 25.171 11.606 ( 5.610 -14.940 0.000) 15.958 12.190 ( 0.286 -2.558 0.000) 2.574 12.491 ( 32.200 17.587 0.000) 36.690 12.574 ( 17.283 10.575 0.000) 20.262 12.931 ( -16.068 -10.981 0.000) 19.462 15.286 ( 11.277 -2.261 0.000) 11.502 15.334 ( 10.223 -1.837 0.000) 10.386 16.560 ( -6.134 -12.552 0.000) 13.970 16.572 ( -6.611 -12.948 0.000) 14.539 22.675 ( 13.387 12.770 0.000) 18.501 23.301 ( -6.721 10.281 0.000) 12.283 24.782 ( -1.934 6.615 0.000) 6.892 24.966 ( -8.692 -0.163 0.000) 8.693 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 14.657 -0.089 0.000) 14.658 2.447 ( -8.882 2.036 0.000) 9.112 2.814 ( 5.070 -12.586 0.000) 13.569 2.879 ( 11.438 -6.157 0.000) 12.990 2.885 ( -2.791 -7.761 0.000) 8.247 3.108 ( -9.756 -7.800 0.000) 12.490 3.731 ( 1.564 -1.897 0.000) 2.459 3.745 ( 1.067 -1.977 0.000) 2.247 3.891 ( 15.388 -2.114 0.000) 15.532 4.210 ( -14.651 -3.165 0.000) 14.989 4.462 ( 4.244 12.603 0.000) 13.298 4.568 ( -5.335 10.058 0.000) 11.385 5.003 ( 10.722 -0.273 0.000) 10.726 5.145 ( 3.156 -5.287 0.000) 6.157 5.237 ( 0.790 7.509 0.000) 7.550 5.363 ( -6.452 8.982 0.000) 11.059 6.463 ( 2.971 -7.307 0.000) 7.888 6.482 ( 1.451 -7.741 0.000) 7.875 7.150 ( 12.919 1.895 0.000) 13.058 7.351 ( -1.654 -14.198 0.000) 14.294 7.561 ( 3.017 -50.062 0.000) 50.153 7.632 ( -8.182 -33.990 0.000) 34.961 8.220 ( 1.345 4.238 0.000) 4.447 8.267 ( -2.981 5.291 0.000) 6.073 9.356 ( 7.997 7.807 0.000) 11.176 9.545 ( -9.653 10.011 0.000) 13.907 10.457 ( 2.957 52.817 0.000) 52.900 10.498 ( -1.169 58.646 0.000) 58.657 11.129 ( 20.003 -2.583 0.000) 20.169 11.519 ( -15.483 -13.527 0.000) 20.559 12.218 ( 11.730 -7.723 0.000) 14.044 12.556 ( -18.436 -9.176 0.000) 20.593 12.942 ( 10.514 18.543 0.000) 21.316 12.944 ( 10.316 19.592 0.000) 22.142 15.488 ( 6.592 -4.858 0.000) 8.188 15.506 ( 4.869 -4.751 0.000) 6.802 16.471 ( -2.244 -12.287 0.000) 12.490 16.475 ( -2.599 -12.471 0.000) 12.739 22.921 ( 10.886 10.814 0.000) 15.344 23.130 ( -9.489 10.386 0.000) 14.068 24.762 ( 0.551 6.655 0.000) 6.677 24.820 ( -5.156 4.207 0.000) 6.654 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( -2.986 -2.986 0.000) 4.223 2.137 ( 9.166 9.166 0.000) 12.963 2.593 ( 4.732 4.732 0.000) 6.692 2.730 ( -0.186 -0.186 0.000) 0.262 2.846 ( -4.077 -4.077 0.000) 5.765 3.336 ( 12.808 12.808 0.000) 18.114 3.339 ( -6.279 -6.279 0.000) 8.879 3.631 ( 2.199 2.199 0.000) 3.110 3.697 ( -0.127 -0.127 0.000) 0.180 4.501 ( 7.596 7.596 0.000) 10.742 4.570 ( 2.993 2.993 0.000) 4.233 4.634 ( -6.667 -6.667 0.000) 9.428 4.886 ( 4.354 4.354 0.000) 6.158 4.930 ( 7.939 7.939 0.000) 11.228 5.031 ( -2.447 -2.447 0.000) 3.460 5.587 ( 6.470 6.470 0.000) 9.150 6.238 ( -1.014 -1.014 0.000) 1.434 6.355 ( -2.852 -2.852 0.000) 4.034 6.785 ( -10.750 -10.750 0.000) 15.202 6.836 ( 8.106 8.106 0.000) 11.464 6.994 ( -17.291 -17.291 0.000) 24.453 8.027 ( -10.655 -10.655 0.000) 15.069 8.155 ( 2.641 2.641 0.000) 3.735 8.326 ( 3.163 3.163 0.000) 4.474 9.265 ( 4.240 4.240 0.000) 5.996 9.934 ( 5.006 5.006 0.000) 7.079 10.259 ( 5.754 5.754 0.000) 8.137 11.305 ( -1.265 -1.265 0.000) 1.789 11.484 ( 19.810 19.810 0.000) 28.015 11.504 ( 33.066 33.066 0.000) 46.763 11.873 ( 30.335 30.335 0.000) 42.900 11.988 ( 29.455 29.455 0.000) 41.655 12.492 ( -8.053 -8.053 0.000) 11.389 13.003 ( -12.324 -12.324 0.000) 17.429 15.136 ( 4.121 4.121 0.000) 5.827 15.202 ( 3.959 3.959 0.000) 5.599 16.490 ( -9.287 -9.287 0.000) 13.134 16.502 ( -9.981 -9.981 0.000) 14.116 22.659 ( 12.478 12.478 0.000) 17.647 23.479 ( -0.020 -0.020 0.000) 0.028 24.889 ( 2.329 2.329 0.000) 3.293 25.065 ( -4.133 -4.133 0.000) 5.846 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 11.977 -11.658 0.000) 16.714 2.391 ( 13.222 3.721 0.000) 13.736 2.628 ( -4.548 2.100 0.000) 5.009 2.736 ( 1.239 -2.392 0.000) 2.694 2.752 ( -2.316 -8.538 0.000) 8.847 3.172 ( -9.363 -6.767 0.000) 11.553 3.623 ( 14.275 8.636 0.000) 16.684 3.671 ( 1.548 -0.273 0.000) 1.572 3.702 ( 0.569 -2.216 0.000) 2.288 4.444 ( -10.684 -0.724 0.000) 10.708 4.606 ( 1.610 4.685 0.000) 4.954 4.677 ( 8.174 5.514 0.000) 9.860 4.956 ( -3.316 1.023 0.000) 3.470 4.977 ( 5.064 0.256 0.000) 5.071 5.165 ( 11.503 1.500 0.000) 11.601 5.648 ( -0.929 9.306 0.000) 9.352 6.247 ( 1.829 -9.314 0.000) 9.492 6.304 ( -1.764 -4.760 0.000) 5.077 6.612 ( -5.880 -30.183 0.000) 30.751 6.717 ( -9.815 -33.202 0.000) 34.622 6.996 ( 7.639 4.002 0.000) 8.624 7.736 ( -16.321 -9.466 0.000) 18.867 8.228 ( 3.892 2.946 0.000) 4.881 8.367 ( 0.640 2.595 0.000) 2.673 9.396 ( 8.003 10.773 0.000) 13.421 9.946 ( -4.107 10.861 0.000) 11.612 10.447 ( 12.383 -2.367 0.000) 12.608 11.241 ( -3.288 -13.577 0.000) 13.969 11.597 ( -0.136 24.939 0.000) 24.939 11.785 ( 4.436 52.066 0.000) 52.255 12.213 ( -1.532 20.583 0.000) 20.640 12.652 ( -3.348 -6.101 0.000) 6.960 12.825 ( 33.565 11.573 0.000) 35.505 12.845 ( 24.020 9.934 0.000) 25.993 15.254 ( 7.023 -0.668 0.000) 7.054 15.305 ( 5.818 -0.852 0.000) 5.880 16.333 ( -6.055 -9.498 0.000) 11.264 16.334 ( -6.370 -10.063 0.000) 11.910 22.883 ( 9.676 7.777 0.000) 12.414 23.406 ( -6.313 0.407 0.000) 6.326 24.910 ( -0.012 5.285 0.000) 5.285 24.988 ( -3.448 1.825 0.000) 3.901 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 17.627 -13.795 0.000) 22.384 2.415 ( -14.183 -9.984 0.000) 17.345 2.622 ( 8.374 0.462 0.000) 8.387 2.727 ( -2.372 -1.279 0.000) 2.694 2.804 ( 5.998 -4.212 0.000) 7.330 2.973 ( -9.592 -6.219 0.000) 11.431 3.693 ( 0.630 -1.800 0.000) 1.907 3.700 ( -0.102 -2.392 0.000) 2.395 3.923 ( 14.090 4.910 0.000) 14.921 4.200 ( -12.835 2.054 0.000) 12.998 4.663 ( 3.811 6.120 0.000) 7.209 4.740 ( -2.436 6.201 0.000) 6.662 4.974 ( 4.793 -1.374 0.000) 4.986 5.040 ( -0.110 -3.248 0.000) 3.250 5.383 ( 9.837 5.658 0.000) 11.349 5.561 ( -7.024 9.369 0.000) 11.710 6.285 ( 1.126 -12.467 0.000) 12.517 6.290 ( 0.140 -10.082 0.000) 10.083 6.544 ( -0.833 -42.707 0.000) 42.715 6.577 ( -4.118 -42.864 0.000) 43.062 7.167 ( 9.593 -0.238 0.000) 9.596 7.411 ( -14.335 -5.367 0.000) 15.307 8.302 ( 3.165 3.089 0.000) 4.422 8.354 ( -1.736 2.882 0.000) 3.364 9.583 ( 9.965 13.590 0.000) 16.852 9.792 ( -9.805 13.608 0.000) 16.772 10.747 ( 16.152 -7.568 0.000) 17.837 11.069 ( -13.720 -10.984 0.000) 17.575 11.672 ( 7.475 17.047 0.000) 18.614 11.800 ( -3.063 38.880 0.000) 39.001 12.220 ( 3.532 26.208 0.000) 26.445 12.384 ( -12.421 4.308 0.000) 13.147 13.319 ( 12.472 16.363 0.000) 20.574 13.320 ( 12.426 16.681 0.000) 20.801 15.389 ( 4.767 -4.652 0.000) 6.661 15.408 ( 2.974 -4.694 0.000) 5.557 16.244 ( -2.279 -9.963 0.000) 10.221 16.245 ( -2.357 -9.721 0.000) 10.002 23.070 ( 8.820 4.180 0.000) 9.760 23.249 ( -8.500 1.743 0.000) 8.677 24.906 ( 0.115 6.649 0.000) 6.650 24.928 ( -2.134 5.573 0.000) 5.968 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 0.528 0.528 0.000) 0.747 2.435 ( -14.803 -14.803 0.000) 20.934 2.560 ( 9.914 9.914 0.000) 14.021 2.690 ( -1.359 -1.359 0.000) 1.922 2.767 ( 3.594 3.594 0.000) 5.082 3.008 ( -8.898 -8.898 0.000) 12.584 3.667 ( -0.204 -0.204 0.000) 0.288 3.670 ( -0.904 -0.904 0.000) 1.278 3.833 ( 11.157 11.157 0.000) 15.778 4.412 ( -3.655 -3.655 0.000) 5.169 4.644 ( 1.367 1.367 0.000) 1.933 4.801 ( 5.287 5.287 0.000) 7.477 4.940 ( -1.194 -1.194 0.000) 1.689 5.002 ( 2.001 2.001 0.000) 2.830 5.252 ( 6.351 6.351 0.000) 8.982 5.772 ( -0.403 -0.403 0.000) 0.570 6.045 ( -8.499 -8.499 0.000) 12.019 6.112 ( -16.285 -16.285 0.000) 23.031 6.142 ( -22.152 -22.152 0.000) 31.327 6.218 ( -3.910 -3.910 0.000) 5.530 7.071 ( 3.526 3.526 0.000) 4.987 7.509 ( -11.653 -11.653 0.000) 16.479 8.290 ( 2.861 2.861 0.000) 4.046 8.398 ( 0.429 0.429 0.000) 0.607 9.643 ( 12.436 12.436 0.000) 17.587 10.116 ( 3.937 3.937 0.000) 5.568 10.457 ( 3.986 3.986 0.000) 5.636 10.969 ( -10.227 -10.227 0.000) 14.463 11.627 ( -6.360 -6.360 0.000) 8.994 12.146 ( -12.220 -12.220 0.000) 17.281 12.960 ( 20.961 20.961 0.000) 29.644 13.017 ( 23.900 23.900 0.000) 33.800 13.024 ( 23.463 23.463 0.000) 33.181 13.104 ( 23.567 23.567 0.000) 33.329 15.262 ( 1.429 1.429 0.000) 2.021 15.302 ( 0.596 0.596 0.000) 0.842 16.162 ( -6.576 -6.576 0.000) 9.301 16.169 ( -6.437 -6.437 0.000) 9.103 23.013 ( 5.350 5.350 0.000) 7.566 23.351 ( -4.891 -4.891 0.000) 6.917 24.987 ( 2.273 2.273 0.000) 3.214 25.018 ( 0.817 0.817 0.000) 1.155 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 14.094 -11.954 0.000) 18.481 2.107 ( -16.748 -16.366 0.000) 23.417 2.704 ( 3.244 -3.501 0.000) 4.773 2.737 ( 6.398 6.206 0.000) 8.914 2.796 ( -2.098 3.390 0.000) 3.987 2.835 ( -6.418 -5.678 0.000) 8.569 3.660 ( -0.141 -1.444 0.000) 1.451 3.662 ( -0.277 -1.223 0.000) 1.254 4.064 ( 11.067 8.226 0.000) 13.789 4.275 ( -9.089 4.417 0.000) 10.106 4.708 ( 4.513 -0.886 0.000) 4.599 4.803 ( -3.998 -0.442 0.000) 4.023 4.986 ( 4.119 3.196 0.000) 5.213 5.033 ( -0.031 2.239 0.000) 2.240 5.434 ( 12.072 -2.796 0.000) 12.392 5.688 ( -1.976 -13.200 0.000) 13.347 5.740 ( -15.987 -14.312 0.000) 21.458 5.795 ( -11.361 -25.656 0.000) 28.058 6.085 ( 3.699 -10.321 0.000) 10.964 6.153 ( -2.887 -7.153 0.000) 7.714 7.155 ( 5.066 -0.557 0.000) 5.097 7.294 ( -8.739 -5.524 0.000) 10.339 8.344 ( 2.420 1.187 0.000) 2.696 8.386 ( -1.503 0.369 0.000) 1.547 9.884 ( 10.729 14.872 0.000) 18.338 10.074 ( -7.043 12.712 0.000) 14.533 10.606 ( 9.738 -4.679 0.000) 10.804 10.803 ( -8.213 -11.579 0.000) 14.196 11.593 ( 5.380 -10.316 0.000) 11.634 11.829 ( -15.528 -14.089 0.000) 20.967 13.118 ( 2.819 42.393 0.000) 42.487 13.121 ( 2.436 43.175 0.000) 43.244 13.603 ( 14.991 11.110 0.000) 18.659 13.611 ( 14.163 11.541 0.000) 18.270 15.303 ( 2.001 -3.496 0.000) 4.028 15.319 ( 0.512 -3.756 0.000) 3.790 16.069 ( -2.319 -6.974 0.000) 7.349 16.073 ( -2.692 -6.931 0.000) 7.435 23.119 ( 5.301 1.235 0.000) 5.443 23.235 ( -5.929 -2.270 0.000) 6.349 25.013 ( 0.595 3.600 0.000) 3.649 25.022 ( -0.268 3.203 0.000) 3.214 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 1.300 1.300 0.000) 1.838 1.808 ( -11.806 -11.806 0.000) 16.696 2.649 ( -0.477 -0.477 0.000) 0.675 2.696 ( -4.854 -4.854 0.000) 6.865 2.855 ( 3.805 3.805 0.000) 5.381 2.878 ( 1.580 1.580 0.000) 2.234 3.641 ( -0.381 -0.381 0.000) 0.539 3.643 ( -0.552 -0.552 0.000) 0.781 4.233 ( 7.435 7.435 0.000) 10.515 4.328 ( -0.778 -0.778 0.000) 1.100 4.690 ( 0.733 0.733 0.000) 1.037 4.749 ( -3.865 -3.865 0.000) 5.466 5.074 ( 3.759 3.759 0.000) 5.316 5.094 ( 2.052 2.052 0.000) 2.903 5.242 ( -8.180 -8.180 0.000) 11.568 5.264 ( -11.241 -11.241 0.000) 15.897 5.568 ( -1.271 -1.271 0.000) 1.797 5.652 ( -7.704 -7.704 0.000) 10.895 6.003 ( 1.321 1.321 0.000) 1.868 6.053 ( -3.173 -3.173 0.000) 4.487 7.156 ( 0.933 0.933 0.000) 1.319 7.200 ( -3.421 -3.421 0.000) 4.838 8.361 ( 0.742 0.742 0.000) 1.049 8.378 ( -0.820 -0.820 0.000) 1.159 10.149 ( 9.732 9.732 0.000) 13.763 10.241 ( 1.789 1.789 0.000) 2.530 10.576 ( 1.596 1.596 0.000) 2.257 10.639 ( -4.479 -4.479 0.000) 6.335 11.438 ( -2.360 -2.360 0.000) 3.337 11.544 ( -11.544 -11.544 0.000) 16.326 13.712 ( 11.099 11.099 0.000) 15.697 13.729 ( 9.561 9.561 0.000) 13.521 13.791 ( 11.216 11.216 0.000) 15.861 13.811 ( 9.509 9.509 0.000) 13.447 15.255 ( -1.045 -1.045 0.000) 1.478 15.262 ( -1.675 -1.675 0.000) 2.368 15.966 ( -2.723 -2.723 0.000) 3.851 15.968 ( -2.935 -2.935 0.000) 4.150 23.142 ( 1.362 1.362 0.000) 1.926 23.182 ( -2.485 -2.485 0.000) 3.514 25.057 ( 0.953 0.953 0.000) 1.348 25.060 ( 0.712 0.712 0.000) 1.007 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( -0.000 0.000 26.927) 26.927 0.575 ( 0.000 0.000 26.927) 26.927 1.039 ( -0.000 0.000 50.647) 50.647 1.849 ( 0.000 0.000 -12.839) 12.839 1.849 ( 0.000 0.000 -12.839) 12.839 2.400 ( 0.000 0.000 2.729) 2.729 2.400 ( -0.000 0.000 2.729) 2.729 3.258 ( 0.000 -0.000 0.099) 0.099 3.258 ( 0.000 0.000 0.099) 0.099 3.525 ( 0.000 0.000 -43.593) 43.593 3.792 ( 0.000 0.000 1.281) 1.281 3.792 ( 0.000 0.000 1.281) 1.281 3.994 ( 0.000 0.000 -4.780) 4.780 3.994 ( 0.000 0.000 -4.780) 4.780 5.181 ( -0.000 -0.000 8.252) 8.252 5.181 ( 0.000 0.000 8.252) 8.252 5.333 ( 0.000 0.000 38.489) 38.489 6.342 ( 0.000 0.000 -5.478) 5.478 6.451 ( 0.000 -0.000 -10.880) 10.880 6.451 ( 0.000 0.000 -10.880) 10.880 6.894 ( -0.000 0.000 -16.894) 16.894 7.268 ( 0.000 0.000 11.064) 11.064 7.268 ( 0.000 0.000 11.064) 11.064 7.739 ( 0.000 0.000 -5.031) 5.031 7.739 ( -0.000 -0.000 -5.031) 5.031 7.808 ( 0.000 0.000 5.826) 5.826 8.681 ( 0.000 0.000 0.016) 0.016 8.717 ( -0.000 0.000 -0.015) 0.015 9.290 ( -0.000 -0.000 1.121) 1.121 9.290 ( -0.000 -0.000 1.121) 1.121 9.344 ( -0.000 0.000 -0.947) 0.947 9.344 ( 0.000 0.000 -0.947) 0.947 11.737 ( -0.000 0.000 0.199) 0.199 15.062 ( -0.000 0.000 -2.527) 2.527 15.195 ( -0.000 0.000 2.496) 2.496 16.395 ( 0.000 0.000 -0.029) 0.029 17.956 ( 0.000 0.000 0.029) 0.029 17.956 ( 0.000 0.000 0.029) 0.029 17.966 ( -0.000 0.000 -0.029) 0.029 17.966 ( -0.000 0.000 -0.029) 0.029 26.844 ( 0.000 0.000 -0.145) 0.145 27.050 ( 0.000 0.000 0.134) 0.134 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 17.030 0.000 19.027) 25.535 0.944 ( 27.589 0.000 16.090) 31.938 1.467 ( 25.239 0.000 5.150) 25.759 1.970 ( 10.675 0.000 -11.951) 16.025 2.099 ( 22.346 0.000 5.348) 22.977 2.423 ( 2.231 0.000 2.828) 3.602 2.550 ( 9.608 0.000 3.402) 10.193 3.254 ( -0.401 0.000 0.136) 0.423 3.308 ( 4.645 0.000 -2.932) 5.493 3.491 ( 5.152 0.000 -17.434) 18.179 3.824 ( 2.727 0.000 0.321) 2.746 4.027 ( 3.025 0.000 -3.499) 4.626 4.224 ( 17.403 0.000 -4.873) 18.073 4.535 ( 6.310 0.000 -0.006) 6.310 4.906 ( 23.997 0.000 -15.807) 28.735 5.252 ( 6.934 0.000 7.582) 10.275 5.551 ( -6.623 0.000 -0.880) 6.682 6.033 ( -17.305 0.000 -0.403) 17.309 6.497 ( 4.301 0.000 -10.172) 11.044 6.527 ( 2.793 0.000 2.167) 3.535 7.055 ( 13.390 0.000 -3.385) 13.811 7.164 ( -0.113 0.000 9.758) 9.759 7.327 ( 5.471 0.000 10.653) 11.975 7.643 ( 16.816 0.000 12.182) 20.765 7.771 ( 2.898 0.000 -5.057) 5.829 7.855 ( 9.799 0.000 -4.654) 10.848 8.813 ( 12.074 0.000 0.732) 12.096 8.889 ( 16.109 0.000 0.222) 16.110 9.365 ( 7.428 0.000 1.106) 7.510 9.416 ( 7.128 0.000 -0.948) 7.191 9.585 ( 19.158 0.000 0.284) 19.161 11.273 ( 34.610 0.000 -45.110) 56.857 12.185 ( 58.567 0.000 -25.384) 63.832 14.294 ( -52.044 0.000 15.363) 54.264 15.059 ( -10.987 0.000 0.342) 10.992 15.519 ( -13.955 0.000 12.928) 19.023 17.916 ( -3.912 0.000 0.029) 3.912 17.925 ( -3.962 0.000 -0.029) 3.962 18.508 ( 47.826 0.000 1.537) 47.850 20.490 ( 105.869 0.000 -85.779) 136.259 26.113 ( -52.034 0.000 48.604) 71.203 26.671 ( -17.229 0.000 -1.697) 17.312 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 31.311 0.000 -7.513) 32.199 1.514 ( 26.168 0.000 9.168) 27.728 1.843 ( 14.958 0.000 -22.685) 27.173 2.222 ( 12.357 0.000 -9.698) 15.708 2.491 ( 4.404 0.000 2.776) 5.206 2.664 ( 23.294 0.000 13.789) 27.070 2.858 ( 24.225 0.000 11.186) 26.683 3.241 ( -0.966 0.000 0.136) 0.976 3.444 ( 7.977 0.000 -1.774) 8.172 3.716 ( 13.980 0.000 8.310) 16.263 3.889 ( 3.315 0.000 -1.677) 3.715 4.106 ( 4.239 0.000 -0.629) 4.286 4.193 ( -5.943 0.000 19.385) 20.276 4.899 ( 23.524 0.000 -22.470) 32.531 5.237 ( -13.453 0.000 -20.749) 24.728 5.465 ( 13.664 0.000 5.835) 14.858 5.472 ( 7.630 0.000 -20.360) 21.743 5.916 ( 13.016 0.000 15.434) 20.189 6.554 ( 0.076 0.000 8.067) 8.067 6.616 ( 6.948 0.000 -8.323) 10.842 7.147 ( 5.352 0.000 9.395) 10.813 7.472 ( 7.913 0.000 9.389) 12.279 7.485 ( 16.925 0.000 1.092) 16.961 7.845 ( 3.933 0.000 -4.908) 6.290 8.070 ( 21.100 0.000 -6.820) 22.175 8.256 ( 32.275 0.000 3.280) 32.442 9.122 ( 16.456 0.000 2.161) 16.597 9.316 ( 24.073 0.000 -0.143) 24.074 9.600 ( 15.486 0.000 0.865) 15.510 9.644 ( 15.254 0.000 -0.763) 15.273 9.907 ( 9.730 0.000 -0.643) 9.751 11.444 ( 1.039 0.000 -13.525) 13.565 13.082 ( 21.126 0.000 -1.753) 21.199 13.601 ( -14.743 0.000 -1.530) 14.822 14.817 ( -10.553 0.000 -6.906) 12.612 15.343 ( -6.374 0.000 8.190) 10.378 17.799 ( -7.357 0.000 0.027) 7.357 17.806 ( -7.444 0.000 -0.027) 7.444 19.641 ( 56.682 0.000 4.406) 56.853 21.862 ( 39.223 0.000 -48.432) 62.322 25.342 ( -25.425 0.000 38.118) 45.819 26.252 ( -21.913 0.000 -5.448) 22.580 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 24.552 0.000 -21.354) 32.539 1.989 ( 19.878 0.000 5.386) 20.595 2.236 ( 25.136 0.000 -12.488) 28.067 2.439 ( 8.513 0.000 -5.446) 10.106 2.599 ( 5.791 0.000 1.175) 5.909 2.997 ( 12.365 0.000 13.547) 18.342 3.214 ( -1.673 0.000 0.006) 1.673 3.386 ( 19.266 0.000 9.537) 21.497 3.602 ( 6.995 0.000 -2.138) 7.315 3.871 ( 5.704 0.000 18.523) 19.382 3.955 ( 3.104 0.000 -2.793) 4.175 4.181 ( 2.755 0.000 1.396) 3.088 4.405 ( 24.086 0.000 12.742) 27.248 4.916 ( -15.997 0.000 -23.149) 28.139 5.086 ( -6.151 0.000 -3.305) 6.983 5.691 ( 19.387 0.000 -23.029) 30.104 5.797 ( 18.101 0.000 3.897) 18.516 6.322 ( 17.914 0.000 8.893) 20.000 6.529 ( -2.119 0.000 11.866) 12.054 6.765 ( 7.105 0.000 -6.038) 9.324 7.333 ( 12.507 0.000 5.004) 13.471 7.628 ( 6.913 0.000 7.413) 10.136 7.750 ( 9.884 0.000 -0.259) 9.887 7.917 ( 2.834 0.000 -4.293) 5.144 8.525 ( 19.981 0.000 -6.125) 20.899 9.014 ( 37.914 0.000 1.188) 37.933 9.426 ( 11.714 0.000 3.534) 12.235 9.841 ( 26.655 0.000 -1.135) 26.679 9.994 ( 22.375 0.000 0.439) 22.379 10.028 ( 5.418 0.000 -1.453) 5.609 10.033 ( 22.031 0.000 -0.398) 22.034 11.504 ( 6.696 0.000 -7.342) 9.937 13.223 ( 1.783 0.000 4.779) 5.101 13.499 ( -5.787 0.000 1.822) 6.067 14.722 ( 3.371 0.000 -11.789) 12.262 15.246 ( -2.389 0.000 7.499) 7.871 17.621 ( -9.764 0.000 0.024) 9.764 17.626 ( -9.866 0.000 -0.024) 9.866 20.692 ( 44.259 0.000 4.043) 44.444 22.376 ( 14.247 0.000 -20.691) 25.122 24.956 ( -14.076 0.000 19.238) 23.838 25.814 ( -20.281 0.000 -4.905) 20.865 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 20.100 0.000 -9.618) 22.282 2.332 ( 13.641 0.000 2.356) 13.843 2.586 ( 6.342 0.000 -1.366) 6.487 2.706 ( 4.190 0.000 -0.122) 4.192 2.813 ( 27.521 0.000 -5.471) 28.059 3.171 ( -2.575 0.000 -0.178) 2.581 3.179 ( 6.461 0.000 12.584) 14.146 3.596 ( 6.492 0.000 1.050) 6.576 3.761 ( 7.666 0.000 0.339) 7.674 4.016 ( 2.850 0.000 -2.726) 3.943 4.107 ( 12.551 0.000 1.183) 12.607 4.215 ( 0.527 0.000 1.888) 1.961 4.600 ( -14.095 0.000 -24.453) 28.225 4.843 ( -4.011 0.000 5.578) 6.870 4.978 ( 18.381 0.000 14.664) 23.514 6.074 ( 13.885 0.000 -6.914) 15.511 6.180 ( 18.450 0.000 2.471) 18.614 6.431 ( -1.841 0.000 9.645) 9.819 6.641 ( 9.899 0.000 4.528) 10.885 6.892 ( 4.970 0.000 -3.902) 6.318 7.624 ( 14.629 0.000 -0.442) 14.635 7.748 ( 4.837 0.000 5.158) 7.071 7.925 ( 7.567 0.000 -3.714) 8.429 7.956 ( 0.979 0.000 -3.336) 3.476 8.782 ( 5.736 0.000 -4.748) 7.446 9.552 ( 0.094 0.000 5.028) 5.029 9.716 ( 28.987 0.000 -1.477) 29.024 10.218 ( 12.406 0.000 -0.004) 12.406 10.411 ( 28.802 0.000 -1.545) 28.844 10.483 ( 24.129 0.000 0.177) 24.130 10.512 ( 23.575 0.000 -0.165) 23.575 11.763 ( 18.363 0.000 -3.003) 18.607 13.172 ( -15.847 0.000 3.461) 16.220 13.315 ( -2.931 0.000 -0.729) 3.021 14.955 ( 17.548 0.000 -6.919) 18.863 15.280 ( 6.332 0.000 5.982) 8.711 17.410 ( -10.360 0.000 0.019) 10.360 17.414 ( -10.455 0.000 -0.019) 10.455 21.445 ( 29.321 0.000 2.376) 29.417 22.525 ( 1.403 0.000 -7.540) 7.669 24.721 ( -9.085 0.000 7.534) 11.802 25.422 ( -18.013 0.000 -2.670) 18.210 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.552 ( 7.936 0.000 0.131) 7.937 2.622 ( 18.388 0.000 7.464) 19.846 2.703 ( 4.154 0.000 -1.019) 4.278 2.777 ( 3.795 0.000 1.537) 4.094 3.106 ( -3.789 0.000 -0.186) 3.793 3.123 ( 3.067 0.000 18.278) 18.533 3.474 ( 20.259 0.000 -18.801) 27.639 3.729 ( 7.324 0.000 -7.728) 10.647 3.896 ( 5.003 0.000 -0.068) 5.003 4.072 ( 2.672 0.000 -1.935) 3.299 4.206 ( -5.101 0.000 1.327) 5.270 4.207 ( -1.139 0.000 1.386) 1.794 4.400 ( -3.453 0.000 -17.927) 18.256 4.676 ( -6.249 0.000 -11.698) 13.263 5.420 ( 18.840 0.000 25.173) 31.442 6.114 ( -6.859 0.000 23.436) 24.420 6.530 ( 15.157 0.000 1.492) 15.231 6.546 ( 10.580 0.000 -10.301) 14.766 6.786 ( 4.197 0.000 1.650) 4.510 6.957 ( 1.113 0.000 -2.071) 2.351 7.831 ( 3.342 0.000 2.933) 4.446 7.893 ( 10.977 0.000 -5.061) 12.088 7.959 ( -0.616 0.000 -2.206) 2.290 8.060 ( 5.281 0.000 -6.868) 8.664 8.863 ( 4.291 0.000 -2.059) 4.759 9.442 ( -9.549 0.000 4.466) 10.541 10.198 ( 18.211 0.000 -1.561) 18.278 10.454 ( 9.032 0.000 1.049) 9.093 10.935 ( 18.729 0.000 0.068) 18.729 10.953 ( 18.134 0.000 -0.064) 18.134 11.007 ( 28.661 0.000 -1.101) 28.682 12.192 ( 20.614 0.000 -0.273) 20.616 12.725 ( -23.302 0.000 3.087) 23.506 13.246 ( -6.724 0.000 -3.643) 7.647 15.360 ( 19.783 0.000 -2.095) 19.894 15.492 ( 12.741 0.000 3.182) 13.132 17.214 ( -8.266 0.000 0.012) 8.266 17.216 ( -8.338 0.000 -0.012) 8.338 21.913 ( 16.847 0.000 1.011) 16.877 22.474 ( -5.409 0.000 -2.091) 5.799 24.590 ( -3.193 0.000 2.081) 3.811 25.074 ( -15.761 0.000 -0.967) 15.791 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.670 ( 4.000 0.000 -0.447) 4.025 2.724 ( -1.227 0.000 -0.967) 1.562 2.892 ( 6.369 0.000 1.457) 6.534 2.948 ( 12.505 0.000 15.224) 19.701 3.013 ( -5.260 0.000 0.299) 5.269 3.114 ( -3.809 0.000 14.830) 15.311 3.718 ( 7.110 0.000 -12.939) 14.764 3.886 ( -7.412 0.000 -6.842) 10.087 3.975 ( 11.648 0.000 -9.208) 14.848 4.090 ( -2.486 0.000 1.264) 2.789 4.125 ( 2.485 0.000 -0.804) 2.612 4.173 ( -2.069 0.000 0.386) 2.104 4.406 ( 4.301 0.000 -13.828) 14.481 4.553 ( -7.363 0.000 -20.815) 22.079 5.732 ( 11.986 0.000 26.946) 29.492 5.941 ( -9.110 0.000 27.041) 28.534 6.733 ( 6.793 0.000 -6.403) 9.335 6.788 ( 9.803 0.000 0.590) 9.821 6.816 ( -1.290 0.000 -2.074) 2.443 6.929 ( -4.004 0.000 -0.560) 4.043 7.890 ( 2.501 0.000 0.881) 2.652 7.934 ( -1.743 0.000 -0.840) 1.935 8.065 ( 5.688 0.000 -8.125) 9.918 8.122 ( 0.268 0.000 -8.791) 8.795 8.996 ( 8.788 0.000 1.461) 8.909 9.212 ( -11.692 0.000 3.563) 12.223 10.473 ( 8.643 0.000 -0.726) 8.673 10.556 ( 0.555 0.000 0.381) 0.674 11.209 ( 7.250 0.000 0.018) 7.250 11.215 ( 6.679 0.000 -0.017) 6.679 11.581 ( 27.376 0.000 0.503) 27.381 12.128 ( -25.159 0.000 2.421) 25.275 12.688 ( 17.880 0.000 -1.355) 17.931 13.028 ( -14.101 0.000 -2.370) 14.299 15.678 ( 9.401 0.000 -0.000) 9.401 15.709 ( 6.059 0.000 1.156) 6.168 17.092 ( -3.211 0.000 0.004) 3.211 17.092 ( -3.260 0.000 -0.004) 3.260 22.170 ( 9.329 0.000 0.234) 9.332 22.337 ( -7.443 0.000 -0.304) 7.449 24.608 ( 5.016 0.000 0.313) 5.026 24.786 ( -11.877 0.000 -0.195) 11.878 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 17.191 17.191 8.639) 25.802 1.102 ( 16.999 16.999 15.674) 28.698 1.638 ( 10.821 10.821 -12.860) 19.989 1.912 ( 3.171 3.171 -13.851) 14.559 2.426 ( 21.043 21.043 12.442) 32.256 2.469 ( 3.156 3.156 2.728) 5.231 2.628 ( 9.863 9.863 7.058) 15.633 3.277 ( 1.375 1.375 -2.424) 3.107 3.342 ( 3.667 3.667 0.055) 5.186 3.511 ( 5.797 5.797 -5.913) 10.108 3.962 ( 6.832 6.832 2.220) 9.914 4.167 ( -3.652 -3.652 16.151) 16.957 4.181 ( 7.723 7.723 -8.269) 13.699 4.573 ( 12.590 12.590 -21.720) 28.084 4.960 ( -7.384 -7.384 10.363) 14.712 5.182 ( 18.349 18.349 -10.418) 27.963 5.559 ( -8.943 -8.943 -18.063) 22.050 5.983 ( -3.731 -3.731 10.874) 12.087 6.437 ( 0.295 0.295 -8.389) 8.399 6.578 ( 2.336 2.336 3.390) 4.733 7.211 ( 10.350 10.350 6.277) 15.927 7.353 ( 4.194 4.194 9.950) 11.584 7.371 ( 15.271 15.271 1.715) 21.664 7.788 ( 15.964 15.964 7.109) 23.670 7.820 ( 4.133 4.133 -7.059) 9.165 7.973 ( 10.733 10.733 -4.097) 15.722 8.911 ( 9.312 9.312 2.494) 13.403 9.011 ( 12.186 12.186 0.341) 17.238 9.403 ( 5.485 5.485 -1.458) 7.892 9.460 ( 6.383 6.383 0.122) 9.028 9.757 ( 11.109 11.109 0.996) 15.743 11.424 ( 4.607 4.607 -21.941) 22.887 12.682 ( 35.656 35.656 -24.691) 56.146 13.933 ( -24.927 -24.927 9.972) 36.635 14.959 ( -8.576 -8.576 -2.503) 12.384 15.432 ( -5.941 -5.941 9.723) 12.851 17.809 ( -6.939 -6.939 0.194) 9.815 17.827 ( -6.593 -6.593 -0.196) 9.326 19.011 ( 42.117 42.117 3.254) 59.651 21.286 ( 52.486 52.486 -72.621) 103.843 25.732 ( -27.232 -27.232 48.551) 61.971 26.509 ( -14.488 -14.488 -3.800) 20.838 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 26.362 11.479 -9.596) 30.312 1.542 ( 22.563 2.518 9.749) 24.707 1.835 ( 11.541 -0.572 -20.190) 23.263 2.100 ( 12.792 -5.394 -11.358) 17.937 2.538 ( 3.690 4.037 2.088) 5.854 2.751 ( 12.312 4.053 8.631) 15.572 3.029 ( 23.436 14.417 13.663) 30.721 3.288 ( -0.045 4.205 -0.407) 4.225 3.460 ( 7.224 1.534 -0.890) 7.438 3.721 ( 11.285 7.495 12.916) 18.717 3.954 ( -3.305 -2.411 11.384) 12.097 4.139 ( 6.616 13.873 -0.632) 15.383 4.440 ( 12.615 3.056 2.100) 13.149 4.824 ( -1.014 -5.822 1.457) 6.087 5.041 ( 20.887 2.089 -23.380) 31.421 5.280 ( -8.575 -8.193 -22.250) 25.214 5.594 ( 7.951 0.623 -8.113) 11.376 5.995 ( 11.395 4.892 16.047) 20.280 6.534 ( 7.562 -2.944 -5.995) 10.089 6.610 ( 1.271 2.085 5.861) 6.350 7.319 ( 4.093 13.692 9.899) 17.384 7.590 ( 15.256 6.463 6.964) 17.973 7.688 ( 12.674 15.989 1.202) 20.438 7.955 ( 8.744 5.404 -6.592) 12.211 8.208 ( 16.416 17.297 -3.572) 24.113 8.273 ( 24.634 9.162 0.765) 26.294 9.175 ( 15.506 4.940 3.812) 16.715 9.359 ( 20.356 4.693 -0.935) 20.911 9.647 ( 18.414 3.533 -1.208) 18.788 9.698 ( 17.463 6.255 0.355) 18.553 9.901 ( 2.585 -1.693 -0.686) 3.165 11.454 ( 0.339 0.531 -11.119) 11.137 13.189 ( 10.439 7.404 5.258) 13.836 13.582 ( -6.573 -0.875 -4.773) 8.170 14.772 ( -7.662 -3.691 -9.044) 12.415 15.311 ( -5.548 -2.954 8.000) 10.174 17.661 ( -7.805 -11.107 0.201) 13.577 17.679 ( -7.937 -10.272 -0.218) 12.983 19.997 ( 49.500 30.740 4.805) 58.466 22.141 ( 29.846 22.761 -40.400) 55.145 25.248 ( -18.701 -7.882 33.380) 39.065 26.145 ( -19.545 -9.845 -5.725) 22.621 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 16.466 -1.549 -14.386) 21.920 2.001 ( 22.713 1.816 -0.076) 22.786 2.209 ( 23.278 -2.962 -7.682) 24.691 2.370 ( 13.323 -5.249 -7.588) 16.206 2.623 ( 4.633 2.878 0.302) 5.463 2.989 ( 10.185 -1.075 11.736) 15.576 3.259 ( -0.940 3.838 -0.195) 3.957 3.412 ( 10.867 2.895 8.872) 14.324 3.608 ( 6.756 0.642 -1.864) 7.038 3.830 ( 4.328 2.223 7.927) 9.301 4.104 ( 11.654 9.849 7.313) 16.921 4.324 ( 10.533 9.173 11.578) 18.142 4.647 ( 8.999 19.370 -0.523) 21.365 4.815 ( -3.521 -11.510 -6.483) 13.671 4.998 ( -7.440 -3.364 -13.826) 16.057 5.611 ( 19.630 -8.414 -11.902) 24.450 5.648 ( 8.738 -6.211 -7.965) 13.356 6.361 ( 17.987 2.906 10.182) 20.873 6.574 ( -2.301 2.433 7.980) 8.655 6.762 ( 11.270 0.078 -3.491) 11.798 7.452 ( 8.780 9.574 7.572) 15.036 7.842 ( 6.087 10.209 0.146) 11.887 7.912 ( 12.363 18.334 1.939) 22.197 8.122 ( 7.261 14.228 -5.184) 16.794 8.532 ( 14.075 6.869 -2.572) 15.872 8.800 ( 24.005 -9.617 -0.118) 25.860 9.474 ( 11.412 4.646 3.603) 12.837 9.805 ( 4.312 -8.731 0.071) 9.738 9.834 ( 17.795 -2.282 -3.206) 18.225 10.184 ( 31.358 12.344 1.692) 33.743 10.255 ( 31.355 11.080 -1.352) 33.283 11.499 ( 5.476 -0.557 -6.669) 8.647 13.254 ( 0.808 2.576 3.524) 4.439 13.487 ( -8.723 -1.876 3.125) 9.454 14.730 ( 4.889 0.993 -11.665) 12.687 15.225 ( -2.031 -1.928 7.360) 7.875 17.484 ( -9.344 -11.897 0.149) 15.128 17.498 ( -9.597 -11.159 -0.166) 14.720 20.927 ( 39.780 20.874 3.908) 45.093 22.560 ( 12.263 15.995 -18.076) 27.073 24.943 ( -11.853 -1.039 17.220) 20.931 25.746 ( -18.834 -6.367 -4.758) 20.442 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( 13.138 -10.300 2.130) 16.830 2.407 ( 15.895 2.689 -4.123) 16.640 2.542 ( 9.580 -5.427 -1.868) 11.168 2.720 ( 7.636 2.234 -0.363) 7.964 2.812 ( 24.837 -0.189 -8.718) 26.324 3.128 ( 2.540 -2.293 10.160) 10.721 3.244 ( 1.066 4.000 -0.267) 4.149 3.580 ( 7.268 0.338 1.050) 7.351 3.734 ( 5.167 -0.945 -2.525) 5.828 3.935 ( 4.733 -0.365 -2.456) 5.344 4.289 ( 4.850 10.063 -4.986) 12.233 4.476 ( 4.387 10.833 14.428) 18.568 4.635 ( -9.627 6.977 -13.133) 17.716 4.841 ( -3.405 3.577 -2.784) 5.669 4.966 ( 14.582 -0.093 9.527) 17.419 5.826 ( 11.158 -18.371 12.064) 24.648 6.077 ( 19.879 -6.151 -18.635) 27.933 6.501 ( -3.165 2.255 7.208) 8.189 6.663 ( 11.104 2.289 7.906) 13.821 6.985 ( 9.439 6.823 -3.169) 12.071 7.656 ( 10.226 6.021 5.002) 12.879 7.907 ( 1.483 4.040 -2.406) 4.930 8.142 ( 9.491 27.590 -0.578) 29.183 8.262 ( 6.345 22.604 -5.170) 24.041 8.732 ( 5.765 -1.902 -2.208) 6.459 9.229 ( 16.832 -30.008 -0.101) 34.407 9.605 ( 2.243 3.397 2.843) 4.965 9.798 ( 2.599 -22.647 -0.007) 22.796 10.371 ( 27.231 -3.139 -0.831) 27.424 10.860 ( 31.285 23.571 1.184) 39.188 10.926 ( 31.474 23.196 -1.537) 39.128 11.728 ( 17.136 -3.473 -2.890) 17.722 13.131 ( -18.676 -4.271 3.922) 19.556 13.305 ( -2.822 -0.891 -1.644) 3.386 14.963 ( 16.573 0.842 -6.314) 17.755 15.263 ( 6.304 -1.569 5.723) 8.658 17.285 ( -9.727 -11.222 0.115) 14.851 17.294 ( -9.956 -10.727 -0.120) 14.635 21.613 ( 27.203 15.163 2.303) 31.228 22.687 ( 0.927 14.477 -6.884) 16.057 24.738 ( -8.344 1.626 6.946) 10.978 25.377 ( -17.077 -4.153 -2.587) 17.764 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.304 ( 10.999 -13.532 9.646) 19.928 2.606 ( 3.554 -4.722 -2.543) 6.434 2.723 ( 8.216 -0.686 0.657) 8.271 2.901 ( 10.766 7.315 2.279) 13.213 3.096 ( -2.935 0.447 5.932) 6.634 3.184 ( 4.978 3.944 6.864) 9.351 3.435 ( 19.247 -3.436 -18.886) 27.183 3.708 ( 4.747 -0.083 -7.351) 8.751 3.810 ( 2.142 -3.780 -2.735) 5.134 4.027 ( 4.576 -0.625 -0.721) 4.674 4.265 ( -5.619 0.312 -16.713) 17.635 4.466 ( -7.898 9.992 5.810) 13.999 4.537 ( 1.537 16.408 2.865) 16.727 4.763 ( -0.807 12.021 -7.624) 14.258 5.319 ( 16.229 -8.387 18.947) 26.320 5.941 ( -1.649 -13.151 23.484) 26.966 6.431 ( 14.084 -8.089 -13.776) 21.297 6.510 ( 4.868 -2.706 -2.923) 6.290 6.842 ( 6.870 4.495 5.781) 10.041 7.115 ( 2.750 11.554 -2.691) 12.178 7.838 ( 6.910 4.756 3.047) 8.925 7.933 ( 1.344 1.743 -2.027) 2.992 8.303 ( 6.215 30.439 -3.839) 31.303 8.373 ( 4.221 26.862 -5.924) 27.830 8.828 ( 5.037 -3.368 -0.468) 6.077 9.364 ( -4.943 -16.685 3.260) 17.704 9.707 ( 9.673 -21.556 -0.289) 23.628 9.889 ( 4.803 -34.155 0.838) 34.501 10.930 ( 27.103 -4.819 0.040) 27.528 11.390 ( 20.208 27.938 0.024) 34.480 11.479 ( 21.162 29.905 -1.158) 36.653 12.143 ( 19.749 -4.373 0.200) 20.229 12.675 ( -22.505 -4.728 2.608) 23.144 13.208 ( -8.029 -3.729 -3.550) 9.539 15.346 ( 18.852 -1.265 -1.878) 18.988 15.470 ( 12.424 -2.011 3.004) 12.939 17.101 ( -7.758 -10.244 0.086) 12.850 17.106 ( -7.927 -9.947 -0.084) 12.720 22.056 ( 16.405 12.938 1.060) 20.920 22.631 ( -5.579 14.109 -2.067) 15.312 24.611 ( -3.457 2.116 1.987) 4.514 25.047 ( -14.949 -2.462 -0.954) 15.180 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 7.469 -11.852 6.267) 15.347 2.605 ( -2.980 -8.518 1.281) 9.115 2.876 ( 6.786 -0.216 0.471) 6.806 3.000 ( -5.080 -0.502 1.318) 5.272 3.111 ( 7.521 7.894 7.999) 13.523 3.207 ( -1.712 5.373 8.277) 10.015 3.734 ( 5.364 2.013 -12.716) 13.947 3.795 ( -0.260 -4.367 -10.044) 10.956 3.879 ( 11.702 -4.622 -8.267) 15.054 4.093 ( -3.624 1.146 -0.644) 3.855 4.160 ( 0.221 -1.538 -12.071) 12.171 4.271 ( -8.523 2.281 -0.663) 8.848 4.621 ( 5.826 19.838 -1.155) 20.708 4.731 ( -3.702 17.597 -6.516) 19.126 5.606 ( 11.762 -10.803 22.938) 27.950 5.815 ( -8.822 -10.361 25.324) 28.748 6.618 ( 4.772 -6.956 -8.159) 11.736 6.635 ( 3.892 -8.107 -6.977) 11.382 6.976 ( 6.654 7.970 1.548) 10.497 7.097 ( -4.142 10.808 -1.720) 11.701 7.935 ( 2.694 4.526 1.213) 5.405 7.956 ( 0.430 3.849 -0.163) 3.877 8.399 ( 3.096 29.638 -6.090) 30.415 8.425 ( 0.656 28.338 -6.622) 29.109 8.969 ( 8.798 -3.908 2.085) 9.850 9.177 ( -10.855 -6.141 3.508) 12.955 9.887 ( 6.310 -36.917 -0.200) 37.453 9.948 ( 0.314 -39.121 0.555) 39.126 11.475 ( 25.144 -3.125 0.951) 25.356 11.684 ( 7.231 28.116 -0.159) 29.031 11.770 ( 7.742 29.026 -0.433) 30.044 12.069 ( -23.173 -4.755 2.398) 23.777 12.649 ( 16.762 -3.426 -1.384) 17.164 12.976 ( -14.083 -4.966 -2.422) 15.128 15.652 ( 9.123 -2.443 0.047) 9.445 15.682 ( 5.923 -2.536 1.107) 6.538 16.986 ( -2.990 -9.589 0.034) 10.044 16.988 ( -3.165 -9.475 -0.036) 9.990 22.315 ( 9.683 13.032 0.284) 16.238 22.489 ( -7.742 13.738 -0.354) 15.773 24.616 ( 4.168 0.982 0.307) 4.293 24.776 ( -10.991 -0.779 -0.200) 11.020 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 16.614 16.614 -16.080) 28.471 1.643 ( 8.713 8.713 8.284) 14.847 1.867 ( 7.598 7.598 -12.990) 16.858 2.111 ( 5.592 5.592 -9.311) 12.217 2.623 ( 3.654 3.654 1.633) 5.419 2.836 ( 4.825 4.825 8.227) 10.689 3.280 ( 7.499 7.499 8.001) 13.285 3.389 ( 5.191 5.191 3.166) 7.995 3.514 ( 4.158 4.158 -0.237) 5.885 3.999 ( 7.272 7.272 12.278) 16.016 4.040 ( 12.111 12.111 19.296) 25.801 4.151 ( 1.763 1.763 0.047) 2.493 4.464 ( 5.911 5.911 -6.908) 10.845 4.958 ( 7.835 7.835 9.363) 14.507 5.089 ( -8.666 -8.666 -23.073) 26.126 5.261 ( 14.978 14.978 -27.497) 34.709 5.556 ( -3.517 -3.517 -2.290) 5.475 6.158 ( 12.119 12.119 12.611) 21.279 6.560 ( 5.982 5.982 -3.961) 9.341 6.636 ( 0.252 0.252 6.416) 6.426 7.553 ( 3.874 3.874 7.200) 9.047 7.705 ( 11.792 11.792 6.139) 17.771 7.985 ( 10.446 10.446 1.310) 14.831 8.017 ( 4.043 4.043 -7.222) 9.212 8.707 ( 26.362 26.362 -0.853) 37.292 8.765 ( 30.097 30.097 -2.276) 42.624 9.322 ( 10.352 10.352 5.369) 15.593 9.523 ( 11.255 11.255 -2.713) 16.147 9.803 ( -7.213 -7.213 -1.170) 10.267 9.826 ( 16.072 16.072 -1.828) 22.802 9.902 ( 15.634 15.634 1.019) 22.133 11.457 ( -0.011 -0.011 -7.638) 7.638 13.289 ( 2.282 2.282 6.921) 7.637 13.560 ( -3.291 -3.291 -0.540) 4.685 14.713 ( -0.784 -0.784 -12.222) 12.273 15.236 ( -3.892 -3.892 7.601) 9.384 17.422 ( -11.316 -11.316 0.448) 16.010 17.453 ( -11.121 -11.121 -0.449) 15.733 20.728 ( 37.195 37.195 4.550) 52.799 22.613 ( 20.421 20.421 -24.794) 38.063 25.074 ( -8.223 -8.223 22.770) 25.568 25.884 ( -14.626 -14.626 -5.560) 21.418 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 5.236 2.408 0.759) 5.813 2.020 ( 19.866 -3.896 -1.912) 20.335 2.198 ( 15.898 6.729 -11.396) 20.686 2.315 ( 17.938 0.878 -8.098) 19.701 2.685 ( 2.788 2.681 0.656) 3.923 2.950 ( 5.888 -2.445 9.647) 11.563 3.341 ( 0.028 3.546 -0.815) 3.638 3.493 ( 5.157 4.306 7.540) 10.099 3.623 ( 5.705 0.784 -0.795) 5.814 4.001 ( 1.044 12.554 0.851) 12.626 4.252 ( 11.710 3.884 13.208) 18.073 4.502 ( 3.980 7.148 -2.619) 8.591 4.574 ( 16.229 -3.693 4.275) 17.184 4.952 ( -3.956 -3.067 -15.443) 16.234 5.066 ( 4.169 16.922 3.482) 17.772 5.398 ( -2.927 -10.367 3.310) 11.269 5.669 ( 16.421 6.855 -22.816) 28.935 6.452 ( 14.787 6.408 12.007) 20.097 6.604 ( -2.935 0.509 6.644) 7.281 6.775 ( 13.676 1.524 -1.555) 13.848 7.612 ( 4.713 2.367 6.503) 8.372 7.995 ( 10.688 0.784 -0.202) 10.719 8.078 ( 6.051 3.631 -3.348) 7.811 8.181 ( 7.722 -2.228 -2.470) 8.408 9.093 ( 8.912 39.904 -0.737) 40.894 9.159 ( 8.997 40.956 -0.670) 41.938 9.596 ( 4.050 -0.145 1.647) 4.374 9.631 ( -0.225 2.697 1.227) 2.972 9.841 ( 19.662 2.351 -2.601) 19.972 10.401 ( 39.496 9.670 0.500) 40.666 10.478 ( 39.836 10.581 -0.190) 41.218 11.477 ( 2.867 -1.551 -5.137) 6.084 13.293 ( -3.830 -0.602 1.322) 4.096 13.397 ( -10.726 -6.339 3.848) 13.040 14.774 ( 6.875 3.412 -9.715) 12.381 15.178 ( -1.002 -2.313 6.763) 7.217 17.203 ( -10.118 -14.138 0.409) 17.391 17.231 ( -10.495 -13.743 -0.415) 17.297 21.440 ( 31.163 26.766 3.287) 41.212 22.931 ( 10.264 17.840 -12.325) 23.990 24.921 ( -6.816 -1.050 12.502) 14.278 25.572 ( -15.286 -9.988 -4.195) 18.736 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 7.977 -5.015 10.489) 14.100 2.406 ( 7.457 -2.387 -7.190) 10.630 2.427 ( 18.108 -5.736 0.670) 19.007 2.757 ( 5.227 -1.073 -2.760) 6.008 2.813 ( 25.373 3.980 -9.458) 27.370 3.057 ( 3.980 -5.436 7.004) 9.718 3.316 ( -2.037 2.604 -3.060) 4.505 3.618 ( 6.768 2.108 2.937) 7.673 3.724 ( 3.756 -0.350 -2.134) 4.334 4.037 ( 1.800 10.087 -2.245) 10.489 4.439 ( -3.134 8.067 -15.956) 18.152 4.494 ( 7.178 -3.220 11.429) 13.875 4.830 ( 7.134 3.754 5.310) 9.653 4.893 ( -3.081 1.461 4.930) 5.995 5.165 ( 3.871 16.174 -2.881) 16.879 5.465 ( 11.557 -15.440 13.243) 23.395 6.011 ( 15.837 0.608 -19.954) 25.482 6.509 ( -5.369 -0.874 4.815) 7.265 6.725 ( 11.210 3.845 10.630) 15.920 7.087 ( 15.301 1.279 -1.607) 15.438 7.757 ( 8.667 -0.767 4.776) 9.926 8.013 ( -2.789 4.725 -3.692) 6.613 8.310 ( 9.756 -11.724 -3.506) 15.650 8.365 ( 10.846 -15.866 -2.373) 19.365 9.168 ( 1.184 33.891 -1.861) 33.963 9.254 ( 1.526 42.436 0.472) 42.466 9.477 ( -4.530 -0.286 0.378) 4.555 9.742 ( 0.900 10.249 3.159) 10.763 10.297 ( 23.720 -3.070 -0.830) 23.932 11.279 ( 40.418 16.903 0.846) 43.818 11.346 ( 39.438 17.209 -1.033) 43.041 11.623 ( 13.800 -6.523 -2.546) 15.475 12.988 ( -20.944 -9.639 3.510) 23.321 13.273 ( -5.887 -2.681 -2.503) 6.936 14.990 ( 13.853 1.780 -4.600) 14.705 15.225 ( 6.120 -1.775 4.867) 8.019 17.006 ( -9.027 -14.693 0.286) 17.247 17.024 ( -9.485 -14.415 -0.288) 17.258 21.992 ( 22.626 19.897 2.011) 30.197 23.039 ( 0.637 17.681 -5.244) 18.453 24.788 ( -6.129 3.182 5.479) 8.815 25.266 ( -14.390 -6.173 -2.346) 15.833 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.080 ( 10.506 -7.597 11.401) 17.265 2.494 ( 1.015 -4.346 -4.472) 6.317 2.719 ( 9.678 -0.940 0.102) 9.724 2.911 ( 9.678 -6.103 -0.076) 11.442 3.079 ( -0.998 -3.948 6.265) 7.472 3.252 ( 2.140 2.098 0.745) 3.088 3.353 ( 19.490 -3.322 -17.096) 26.137 3.744 ( 5.005 1.347 -0.634) 5.222 3.771 ( 0.982 0.026 -3.258) 3.403 4.081 ( 2.828 7.300 -2.198) 8.131 4.326 ( -5.880 7.216 -16.231) 18.711 4.504 ( -8.571 -0.671 -0.630) 8.621 4.902 ( 5.574 10.460 14.368) 18.626 5.000 ( 9.590 3.084 11.697) 15.437 5.226 ( 2.907 6.030 -2.361) 7.099 5.678 ( 4.221 -11.218 23.116) 26.038 6.301 ( 11.931 -3.547 -16.488) 20.659 6.436 ( -0.166 -4.194 -5.756) 7.124 6.923 ( 8.584 3.471 7.607) 11.983 7.325 ( 5.589 6.167 -3.454) 9.011 7.909 ( 4.834 0.511 -0.834) 4.932 8.004 ( 4.163 1.330 0.887) 4.459 8.467 ( 6.190 -21.474 -1.934) 22.432 8.559 ( 6.640 -33.353 -2.088) 34.072 9.196 ( 1.894 30.258 -0.331) 30.319 9.258 ( -0.414 44.609 -0.328) 44.612 9.418 ( -1.449 5.506 0.187) 5.696 9.679 ( -6.032 9.359 3.153) 11.572 10.799 ( 25.028 -7.146 0.016) 26.029 11.785 ( 15.092 2.544 -1.517) 15.380 12.032 ( 26.296 22.419 -1.023) 34.570 12.117 ( 21.843 9.406 2.510) 23.914 12.549 ( -17.567 -6.342 1.012) 18.705 13.092 ( -11.565 -7.569 -3.184) 14.184 15.313 ( 16.260 -1.884 -1.266) 16.418 15.417 ( 11.329 -2.942 2.476) 11.963 16.840 ( -6.821 -14.006 0.184) 15.580 16.850 ( -7.156 -13.887 -0.183) 15.623 22.378 ( 15.268 16.649 1.076) 22.616 22.979 ( -5.756 17.745 -1.886) 18.750 24.681 ( -3.735 4.737 1.759) 6.284 24.988 ( -12.472 -2.751 -0.939) 12.806 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 9.541 -7.025 5.522) 13.072 2.449 ( -5.193 -5.557 -0.588) 7.628 2.873 ( 6.320 -0.390 -0.113) 6.334 2.987 ( -4.386 -1.138 1.812) 4.881 3.119 ( 6.682 -8.008 1.072) 10.484 3.220 ( -3.080 -5.418 -0.101) 6.233 3.736 ( 8.818 -1.399 -6.219) 10.881 3.778 ( -0.038 0.974 -3.340) 3.479 3.863 ( 12.596 2.240 -6.549) 14.372 4.149 ( 1.557 3.111 -7.310) 8.096 4.190 ( -9.023 7.812 -7.098) 13.886 4.267 ( -9.181 0.858 -3.528) 9.873 5.041 ( 6.242 16.671 7.103) 19.166 5.117 ( -0.149 16.552 5.385) 17.407 5.359 ( 11.087 -11.850 14.459) 21.735 5.597 ( -9.988 -9.089 23.665) 27.247 6.477 ( 4.582 -6.082 -12.980) 15.049 6.487 ( 2.830 -6.643 -10.818) 13.006 7.103 ( 9.323 4.493 1.716) 10.491 7.288 ( -7.402 6.827 -3.296) 10.595 8.024 ( 5.913 3.546 -1.553) 7.067 8.084 ( 1.021 6.358 -0.330) 6.448 8.571 ( 3.996 -36.182 0.884) 36.413 8.621 ( -0.309 -44.153 0.652) 44.159 9.233 ( 1.427 38.805 -0.330) 38.832 9.253 ( -0.381 44.712 -1.101) 44.727 9.428 ( 2.925 4.567 0.585) 5.455 9.536 ( -6.962 6.096 2.389) 9.557 11.321 ( 25.593 -9.871 0.774) 27.442 11.816 ( -19.485 -11.457 1.449) 22.651 12.232 ( 9.934 11.497 -0.152) 15.195 12.358 ( 3.530 25.375 -0.297) 25.621 12.619 ( 11.678 5.724 -0.819) 13.031 12.836 ( -11.743 -7.742 -2.502) 14.286 15.584 ( 8.310 -4.092 0.179) 9.264 15.611 ( 5.445 -4.220 0.970) 6.957 16.740 ( -2.562 -13.330 0.068) 13.574 16.744 ( -2.909 -13.296 -0.078) 13.610 22.637 ( 10.487 16.407 0.355) 19.475 22.828 ( -8.463 17.307 -0.419) 19.269 24.659 ( 2.045 3.521 0.305) 4.083 24.769 ( -8.425 0.581 -0.227) 8.448 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 1.223 1.223 9.054) 9.218 1.967 ( 6.176 6.176 5.519) 10.331 2.292 ( 3.956 3.956 -9.439) 10.972 2.544 ( 18.135 18.135 -15.768) 30.107 2.727 ( 1.401 1.401 1.664) 2.587 2.917 ( -0.045 -0.045 7.105) 7.105 3.387 ( 0.370 0.370 -2.924) 2.970 3.570 ( 3.355 3.355 5.091) 6.959 3.652 ( 2.359 2.359 -0.368) 3.356 4.220 ( 5.490 5.490 -0.298) 7.770 4.335 ( 7.570 7.570 0.178) 10.707 4.639 ( 10.103 10.103 13.185) 19.441 4.655 ( 3.300 3.300 -3.943) 6.109 4.878 ( -2.146 -2.146 -11.955) 12.334 5.201 ( -7.424 -7.424 2.868) 10.884 5.329 ( 8.629 8.629 4.497) 13.005 5.861 ( 10.379 10.379 -18.584) 23.681 6.572 ( -2.064 -2.064 10.135) 10.547 6.633 ( 8.782 8.782 10.109) 16.014 6.844 ( 5.424 5.424 -1.469) 7.810 7.529 ( -6.004 -6.004 4.804) 9.756 8.065 ( 5.460 5.460 -1.510) 7.868 8.082 ( -0.389 -0.389 -5.027) 5.057 8.218 ( 1.236 1.236 -1.826) 2.528 9.356 ( -5.827 -5.827 -1.479) 8.372 9.720 ( 8.211 8.211 4.634) 12.503 9.929 ( 8.454 8.454 -3.939) 12.587 10.065 ( 34.772 34.772 -0.106) 49.176 10.161 ( 33.551 33.551 1.010) 47.459 10.690 ( 26.196 26.196 1.169) 37.065 10.791 ( 26.689 26.689 -0.798) 37.753 11.446 ( -1.008 -1.008 -3.607) 3.878 13.109 ( -15.196 -15.196 3.466) 21.769 13.317 ( -3.747 -3.747 -1.437) 5.490 14.873 ( 6.307 6.307 -5.829) 10.655 15.150 ( 0.171 0.171 5.406) 5.411 16.934 ( -11.843 -11.843 0.448) 16.754 16.962 ( -12.166 -12.166 -0.446) 17.210 21.961 ( 23.098 23.098 2.365) 32.751 23.229 ( 10.325 10.325 -6.898) 16.149 24.898 ( -1.314 -1.314 7.507) 7.733 25.356 ( -10.689 -10.689 -3.173) 15.446 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.846 ( 2.669 -0.570 12.370) 12.668 2.248 ( 16.510 -8.609 7.951) 20.246 2.400 ( 5.609 2.474 -9.522) 11.324 2.743 ( 1.090 0.088 -1.352) 1.739 2.908 ( 6.800 -4.668 -11.541) 14.185 2.991 ( 15.528 9.089 3.074) 18.253 3.341 ( -4.538 -0.468 -4.281) 6.256 3.652 ( 4.718 1.736 3.228) 5.974 3.710 ( 2.773 -0.980 -0.513) 2.985 4.293 ( 2.346 12.227 -3.050) 12.819 4.487 ( 5.717 4.071 4.563) 8.371 4.643 ( -1.989 10.315 -10.801) 15.067 4.775 ( -2.653 -4.781 3.371) 6.424 4.914 ( 7.328 -1.270 3.387) 8.172 5.191 ( 7.367 -10.599 5.723) 14.120 5.463 ( 5.394 11.276 4.517) 13.290 6.072 ( 9.925 3.558 -14.261) 17.735 6.476 ( -6.093 -2.249 5.558) 8.548 6.827 ( 8.810 5.863 10.526) 14.926 6.996 ( 9.159 -9.680 -1.305) 13.390 7.466 ( 0.051 -22.274 4.358) 22.696 8.072 ( -3.826 1.484 -5.429) 6.806 8.127 ( -0.134 -5.331 -2.265) 5.794 8.215 ( 1.669 0.349 -4.047) 4.391 9.269 ( -1.727 -0.607 1.666) 2.475 9.830 ( 2.167 10.771 5.809) 12.428 10.114 ( 9.632 10.256 -5.732) 15.193 10.426 ( 6.129 57.128 -1.341) 57.471 10.535 ( 11.347 46.201 3.068) 47.673 11.466 ( 3.984 -7.606 -2.410) 8.918 11.568 ( 47.523 11.672 1.082) 48.948 11.643 ( 46.976 12.055 -0.598) 48.502 12.747 ( -18.873 -13.312 1.843) 23.169 13.177 ( -10.217 -7.028 -2.487) 12.648 15.039 ( 9.972 3.069 -2.435) 10.714 15.203 ( 5.279 -0.066 3.459) 6.312 16.719 ( -9.075 -12.729 0.302) 15.636 16.737 ( -9.626 -13.038 -0.301) 16.209 22.376 ( 17.434 16.790 1.556) 24.254 23.342 ( 0.872 10.684 -3.364) 11.235 24.859 ( -2.580 3.415 3.734) 5.680 25.144 ( -9.902 -5.412 -1.964) 11.454 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.984 ( 9.920 -3.202 9.142) 13.865 2.452 ( 0.626 -0.531 -8.389) 8.429 2.598 ( 14.725 -10.148 4.622) 18.471 2.778 ( 2.527 -3.217 -0.653) 4.142 2.941 ( -0.210 -9.341 0.429) 9.354 3.205 ( -6.238 -3.701 -6.638) 9.832 3.411 ( 18.950 6.426 -4.058) 20.417 3.748 ( 3.456 0.012 2.840) 4.473 3.759 ( 2.911 -1.570 0.172) 3.312 4.313 ( -0.049 12.666 -3.300) 13.089 4.500 ( -6.807 3.097 -1.955) 7.730 4.524 ( -6.211 7.836 -9.025) 13.470 4.863 ( 12.395 -3.385 8.304) 15.298 5.060 ( 6.580 -0.993 5.627) 8.714 5.328 ( 3.054 -4.262 1.419) 5.432 5.579 ( 4.302 4.948 16.328) 17.595 6.251 ( 6.722 -4.274 -12.444) 14.775 6.370 ( -2.349 -0.648 -3.581) 4.332 6.992 ( 7.729 2.872 6.912) 10.759 7.198 ( 9.477 -21.574 -2.254) 23.672 7.511 ( 3.495 -37.814 3.199) 38.109 7.871 ( -12.580 -8.180 -2.442) 15.203 8.156 ( 1.546 -2.963 -3.145) 4.589 8.241 ( -0.180 0.739 -5.306) 5.360 9.293 ( 4.068 5.154 4.092) 7.736 9.790 ( -5.845 11.686 6.680) 14.675 10.299 ( 7.608 29.901 -5.928) 31.418 10.483 ( 0.636 60.264 -1.516) 60.286 10.791 ( 14.856 22.936 2.978) 27.489 11.596 ( 6.962 -14.458 -0.875) 16.070 12.216 ( -2.574 -4.031 2.465) 5.381 12.474 ( 31.903 16.911 -1.699) 36.148 12.571 ( 19.139 11.324 -0.238) 22.239 12.903 ( -16.033 -10.283 -2.326) 19.188 15.275 ( 12.378 -1.597 -0.513) 12.491 15.359 ( 9.069 -2.523 1.746) 9.574 16.561 ( -6.196 -12.604 0.154) 14.045 16.570 ( -6.554 -12.897 -0.156) 14.467 22.686 ( 13.054 12.647 0.929) 18.199 23.284 ( -5.907 10.593 -1.452) 12.215 24.799 ( -2.841 6.386 1.465) 7.141 24.955 ( -8.260 -0.130 -0.949) 8.315 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 10.666 -2.423 1.387) 11.026 2.388 ( -6.417 -0.912 -5.499) 8.500 2.843 ( 3.613 -7.181 1.811) 8.240 2.864 ( 10.550 -9.435 -0.309) 14.157 2.912 ( -2.352 -8.154 2.228) 8.774 3.055 ( -7.992 -6.821 -4.519) 11.438 3.717 ( 7.163 -1.363 -0.660) 7.322 3.769 ( -0.186 -2.148 1.272) 2.503 3.902 ( 12.611 2.975 1.246) 13.017 4.197 ( -13.231 1.440 -0.549) 13.321 4.387 ( 1.081 12.181 -5.483) 13.402 4.444 ( -3.632 12.141 -9.406) 15.782 5.134 ( 10.076 -7.095 9.536) 15.582 5.181 ( 4.413 -4.748 2.776) 7.052 5.356 ( 2.905 5.336 6.126) 8.628 5.528 ( -8.940 2.821 19.376) 21.525 6.350 ( 4.017 -6.697 -11.303) 13.738 6.387 ( 0.952 -2.837 -9.073) 9.554 7.164 ( 9.223 0.996 1.543) 9.404 7.309 ( -1.326 -12.052 -3.350) 12.579 7.576 ( 2.460 -49.248 1.418) 49.330 7.647 ( -6.828 -34.891 0.811) 35.562 8.180 ( 1.066 2.902 -3.123) 4.394 8.212 ( -2.020 4.113 -4.218) 6.229 9.426 ( 8.510 8.697 5.590) 13.390 9.621 ( -9.715 10.591 6.393) 15.729 10.416 ( 3.982 50.113 -3.641) 50.403 10.472 ( -1.607 58.680 -2.124) 58.740 11.150 ( 19.481 -0.360 1.726) 19.561 11.536 ( -15.171 -13.264 1.365) 20.198 12.200 ( 11.160 -7.959 -1.452) 13.784 12.536 ( -18.460 -9.706 -1.730) 20.928 12.929 ( 11.543 19.379 -0.774) 22.570 12.948 ( 9.626 19.544 0.046) 21.786 15.491 ( 6.959 -4.772 0.311) 8.443 15.516 ( 4.444 -4.884 0.789) 6.651 16.472 ( -2.298 -12.312 0.045) 12.524 16.474 ( -2.553 -12.445 -0.060) 12.704 22.925 ( 10.521 10.776 0.338) 15.064 23.125 ( -8.996 10.441 -0.382) 13.787 24.766 ( 0.121 6.651 0.323) 6.660 24.817 ( -4.854 4.186 -0.284) 6.416 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( -2.029 -2.029 12.419) 12.746 2.239 ( 7.126 7.126 10.456) 14.522 2.489 ( 5.166 5.166 -9.775) 12.204 2.738 ( -0.831 -0.831 0.476) 1.268 2.792 ( -5.049 -5.049 -8.746) 11.290 3.216 ( 5.034 5.034 -4.936) 8.663 3.317 ( 3.872 3.872 -2.141) 5.880 3.697 ( -0.112 -0.112 -0.022) 0.160 3.703 ( 3.443 3.443 3.826) 6.193 4.486 ( 7.264 7.264 -1.125) 10.334 4.599 ( 3.167 3.167 3.068) 5.429 4.655 ( -6.085 -6.085 1.806) 8.793 4.840 ( 7.097 7.097 -7.623) 12.603 4.921 ( 3.005 3.005 0.538) 4.283 5.039 ( -1.830 -1.830 2.881) 3.873 5.646 ( 6.872 6.872 4.449) 10.688 6.110 ( -0.250 -0.250 -9.135) 9.142 6.423 ( -2.560 -2.560 5.029) 6.196 6.758 ( -11.185 -11.185 -1.895) 15.931 6.953 ( 5.828 5.828 8.890) 12.122 7.049 ( -16.922 -16.922 4.313) 24.317 7.989 ( -10.016 -10.016 -3.305) 14.546 8.113 ( 2.825 2.825 -3.488) 5.304 8.248 ( 2.141 2.141 -6.236) 6.932 9.327 ( 5.716 5.716 4.803) 9.403 9.987 ( 5.176 5.176 5.041) 8.888 10.216 ( 5.721 5.721 -4.239) 9.134 11.257 ( 0.549 0.549 -3.702) 3.783 11.497 ( 20.299 20.299 1.047) 28.726 11.534 ( 31.611 31.611 2.251) 44.762 11.888 ( 30.211 30.211 1.364) 42.747 11.975 ( 29.512 29.512 -1.179) 41.752 12.484 ( -9.742 -9.742 -0.605) 13.790 12.980 ( -11.923 -11.923 -1.912) 16.970 15.122 ( 5.186 5.186 -0.796) 7.378 15.231 ( 2.894 2.894 2.048) 4.577 16.492 ( -9.376 -9.376 0.155) 13.260 16.501 ( -9.894 -9.894 -0.154) 13.993 22.672 ( 12.229 12.229 1.097) 17.329 23.457 ( 0.696 0.696 -1.875) 2.117 24.913 ( 1.543 1.543 2.189) 3.091 25.050 ( -3.810 -3.810 -1.430) 5.574 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.868 ( 9.027 -7.867 10.719) 16.071 2.418 ( 6.831 0.911 0.902) 6.950 2.552 ( 0.483 2.855 -5.368) 6.099 2.715 ( 0.109 -7.072 -3.555) 7.916 2.741 ( 0.119 -5.317 -0.295) 5.327 3.120 ( -7.764 -5.146 -3.841) 10.076 3.543 ( 10.573 5.409 -2.475) 12.131 3.702 ( 0.418 -2.474 0.109) 2.512 3.805 ( 7.075 5.264 6.764) 11.114 4.458 ( -8.998 0.079 1.382) 9.104 4.592 ( 0.020 7.099 -0.746) 7.139 4.678 ( 3.322 5.785 -1.951) 6.950 4.894 ( 3.388 5.436 -2.124) 6.748 5.006 ( 4.153 -2.195 1.934) 5.080 5.167 ( 9.613 -7.950 -0.964) 12.512 5.729 ( -0.461 6.983 7.529) 10.279 6.090 ( 0.643 -10.738 -10.172) 14.806 6.385 ( -1.302 0.580 3.120) 3.430 6.583 ( -5.407 -30.896 -1.731) 31.414 6.774 ( -10.297 -31.282 4.094) 33.187 7.066 ( 5.296 2.591 5.652) 8.167 7.715 ( -15.414 -8.489 -1.734) 17.682 8.186 ( 3.650 3.081 -3.488) 5.914 8.282 ( 0.964 2.224 -6.646) 7.074 9.475 ( 8.342 11.688 6.119) 15.609 10.019 ( -3.173 10.279 6.900) 12.780 10.389 ( 11.847 -1.766 -5.686) 13.259 11.210 ( -2.797 -13.010 -2.558) 13.551 11.613 ( -0.471 24.401 1.333) 24.442 11.800 ( 4.433 50.931 1.205) 51.137 12.210 ( -2.846 19.714 -0.210) 19.919 12.620 ( -1.638 -5.059 -2.667) 5.949 12.827 ( 31.635 11.028 0.237) 33.503 12.841 ( 25.403 10.171 -0.391) 27.366 15.253 ( 7.392 -0.401 0.003) 7.403 15.320 ( 5.345 -1.204 1.133) 5.595 16.333 ( -6.130 -9.634 0.006) 11.419 16.334 ( -6.297 -9.926 -0.007) 11.755 22.891 ( 9.437 7.624 0.678) 12.151 23.396 ( -5.863 0.703 -0.913) 5.975 24.921 ( -0.513 4.967 1.050) 5.102 24.979 ( -3.156 1.999 -0.829) 3.827 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 13.023 -8.440 3.190) 15.844 2.353 ( -9.659 -4.622 -5.446) 12.014 2.644 ( 5.472 -4.022 1.792) 7.023 2.710 ( -1.297 -6.896 -1.349) 7.146 2.805 ( 5.680 -2.711 -0.001) 6.294 2.953 ( -8.127 -4.695 -1.678) 9.535 3.677 ( 3.070 -2.049 -0.896) 3.798 3.706 ( -0.281 -3.254 0.357) 3.286 4.006 ( 11.639 6.570 6.807) 14.998 4.245 ( -11.252 2.978 4.225) 12.382 4.615 ( 2.178 8.628 -4.146) 9.817 4.669 ( -2.566 8.984 -6.471) 11.365 5.018 ( 5.615 -3.441 3.769) 7.588 5.065 ( 0.912 -4.782 1.789) 5.186 5.363 ( 10.269 -2.599 -2.010) 10.782 5.594 ( -10.921 1.411 3.539) 11.567 6.195 ( 7.986 -10.256 -5.045) 13.943 6.336 ( -4.555 -4.478 0.731) 6.429 6.538 ( 0.950 -41.276 0.045) 41.287 6.611 ( -5.790 -39.800 2.549) 40.299 7.192 ( 7.773 -0.351 2.140) 8.070 7.408 ( -13.362 -4.570 -0.190) 14.123 8.250 ( 2.464 3.036 -4.177) 5.721 8.284 ( -0.813 2.725 -5.521) 6.210 9.664 ( 9.940 13.805 6.444) 18.190 9.872 ( -9.749 13.513 6.869) 18.023 10.695 ( 17.005 -7.505 -4.614) 19.152 11.036 ( -14.465 -10.728 -2.779) 18.222 11.686 ( 7.722 14.718 1.127) 16.659 11.817 ( -3.021 37.094 1.406) 37.244 12.205 ( 3.202 27.652 -1.263) 27.866 12.364 ( -12.268 5.276 -1.678) 13.459 13.311 ( 13.042 16.709 -0.411) 21.200 13.324 ( 11.896 16.409 0.116) 20.267 15.393 ( 4.945 -4.650 0.353) 6.797 15.416 ( 2.744 -4.774 0.639) 5.544 16.244 ( -2.288 -9.925 0.009) 10.186 16.245 ( -2.350 -9.754 -0.015) 10.033 23.073 ( 8.551 4.121 0.247) 9.495 23.246 ( -8.169 1.818 -0.262) 8.373 24.909 ( -0.210 6.569 0.285) 6.578 24.925 ( -1.871 5.637 -0.283) 5.946 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 1.227 1.227 15.388) 15.485 2.409 ( -8.393 -8.393 -2.013) 12.039 2.566 ( 3.197 3.197 0.360) 4.535 2.626 ( -0.383 -0.383 -8.490) 8.507 2.731 ( 2.584 2.584 -1.303) 3.880 2.990 ( -7.050 -7.050 -1.428) 10.071 3.618 ( 2.166 2.166 -2.437) 3.915 3.666 ( -1.047 -1.047 -0.304) 1.512 3.962 ( 9.157 9.157 9.240) 15.909 4.413 ( -3.814 -3.814 0.041) 5.394 4.673 ( 1.348 1.348 2.825) 3.408 4.796 ( 4.629 4.629 -0.753) 6.590 4.951 ( -0.439 -0.439 1.307) 1.447 5.004 ( 1.014 1.014 0.077) 1.436 5.127 ( 5.685 5.685 -9.746) 12.634 5.814 ( -3.432 -3.432 2.662) 5.536 5.831 ( -10.623 -10.623 -12.542) 19.570 6.037 ( -20.916 -20.916 -2.680) 29.700 6.291 ( -13.901 -13.901 8.613) 21.463 6.374 ( -1.874 -1.874 7.588) 8.037 7.115 ( 2.375 2.375 3.682) 4.984 7.511 ( -10.737 -10.737 0.291) 15.187 8.248 ( 2.750 2.750 -3.472) 5.213 8.318 ( 1.040 1.040 -6.513) 6.677 9.735 ( 12.601 12.601 7.384) 19.290 10.172 ( 3.949 3.949 5.395) 7.765 10.415 ( 4.031 4.031 -4.229) 7.098 10.928 ( -10.882 -10.882 -3.565) 15.797 11.625 ( -7.017 -7.017 -0.084) 9.924 12.136 ( -12.366 -12.366 -0.839) 17.508 12.962 ( 22.099 22.099 0.227) 31.254 13.013 ( 22.943 22.943 -0.913) 32.459 13.027 ( 23.804 23.804 0.902) 33.676 13.095 ( 23.647 23.647 -0.844) 33.453 15.264 ( 1.506 1.506 0.200) 2.139 15.312 ( 0.422 0.422 0.777) 0.979 16.163 ( -6.555 -6.555 0.090) 9.270 16.168 ( -6.459 -6.459 -0.091) 9.135 23.018 ( 5.197 5.197 0.413) 7.362 23.346 ( -4.672 -4.672 -0.477) 6.624 24.992 ( 2.002 2.002 0.462) 2.869 25.014 ( 1.024 1.024 -0.412) 1.505 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 11.047 -7.785 12.915) 18.693 2.173 ( -12.745 -11.093 6.042) 17.945 2.630 ( 1.100 -2.954 -7.777) 8.392 2.640 ( 1.576 0.742 -7.422) 7.624 2.793 ( 2.770 1.952 -0.449) 3.418 2.861 ( -4.767 -3.176 1.431) 5.904 3.645 ( 0.695 -1.050 -1.188) 1.731 3.654 ( -0.331 -1.725 -0.480) 1.820 4.147 ( 8.445 6.684 7.139) 12.921 4.304 ( -6.695 2.340 2.513) 7.524 4.713 ( 3.020 1.214 0.496) 3.293 4.787 ( -3.611 1.771 -1.766) 4.392 4.998 ( 3.285 1.909 0.857) 3.895 5.029 ( 0.379 1.424 -0.508) 1.558 5.303 ( 11.069 -2.892 -9.937) 15.154 5.560 ( -12.679 -4.772 -11.078) 17.500 5.708 ( -5.318 -30.073 -0.240) 30.541 5.742 ( -8.129 -29.345 -2.385) 30.543 6.219 ( 3.397 -4.056 9.948) 11.267 6.310 ( -4.274 -2.688 9.216) 10.508 7.179 ( 4.350 -0.672 2.017) 4.842 7.308 ( -8.365 -4.962 1.226) 9.803 8.296 ( 1.867 1.453 -3.997) 4.644 8.322 ( -0.606 0.954 -5.221) 5.342 9.967 ( 10.060 14.977 7.051) 19.372 10.147 ( -6.508 11.991 6.809) 15.248 10.551 ( 9.742 -4.490 -5.450) 12.032 10.757 ( -8.515 -12.649 -4.128) 15.797 11.586 ( 5.380 -10.679 -0.638) 11.975 11.821 ( -15.428 -14.222 -0.631) 20.992 13.118 ( 2.778 42.852 0.032) 42.942 13.121 ( 2.455 43.144 -0.005) 43.214 13.600 ( 15.104 11.229 -0.243) 18.822 13.610 ( 14.139 11.337 -0.044) 18.123 15.307 ( 2.107 -3.521 0.319) 4.116 15.326 ( 0.361 -3.819 0.531) 3.873 16.069 ( -2.369 -6.966 0.057) 7.358 16.073 ( -2.642 -6.937 -0.059) 7.424 23.121 ( 5.140 1.178 0.147) 5.276 23.233 ( -5.750 -2.207 -0.142) 6.160 25.014 ( 0.478 3.513 0.084) 3.546 25.021 ( -0.169 3.286 -0.099) 3.291 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 1.433 1.433 17.052) 17.172 1.961 ( -8.638 -8.638 14.113) 18.665 2.586 ( -0.568 -0.568 -7.453) 7.496 2.612 ( -2.566 -2.566 -8.697) 9.424 2.842 ( 1.730 1.730 -2.595) 3.567 2.848 ( 0.752 0.752 -0.413) 1.141 3.632 ( -0.310 -0.310 -0.928) 1.027 3.632 ( -0.451 -0.451 -0.706) 0.952 4.265 ( 4.556 4.556 2.842) 7.042 4.323 ( -0.854 -0.854 -0.389) 1.269 4.718 ( 0.692 0.692 2.662) 2.836 4.760 ( -2.873 -2.873 1.133) 4.218 5.070 ( 3.405 3.405 -0.868) 4.893 5.087 ( 2.238 2.238 -0.377) 3.188 5.222 ( -4.594 -4.594 -3.059) 7.182 5.265 ( -11.350 -11.350 0.085) 16.052 5.373 ( -4.945 -4.945 -11.160) 13.170 5.428 ( -6.932 -6.932 -14.279) 17.320 6.206 ( 1.519 1.519 12.931) 13.108 6.253 ( -2.759 -2.759 12.365) 12.966 7.178 ( 0.830 0.830 1.765) 2.120 7.220 ( -3.322 -3.322 1.671) 4.986 8.316 ( 0.689 0.689 -3.800) 3.923 8.327 ( -0.310 -0.310 -4.279) 4.301 10.226 ( 8.575 8.575 7.326) 14.168 10.296 ( 1.732 1.732 5.180) 5.730 10.537 ( 1.646 1.646 -3.964) 4.597 10.580 ( -3.775 -3.775 -5.880) 7.942 11.425 ( -2.443 -2.443 -1.096) 3.625 11.534 ( -11.757 -11.757 -0.820) 16.648 13.719 ( 11.028 11.028 0.671) 15.610 13.736 ( 9.520 9.520 0.616) 13.477 13.783 ( 11.353 11.353 -0.699) 16.071 13.804 ( 9.546 9.546 -0.585) 13.513 15.258 ( -1.013 -1.013 0.308) 1.466 15.267 ( -1.757 -1.757 0.412) 2.519 15.966 ( -2.752 -2.752 0.033) 3.893 15.968 ( -2.905 -2.905 -0.034) 4.109 23.143 ( 1.308 1.308 0.053) 1.850 23.181 ( -2.428 -2.428 -0.041) 3.434 25.057 ( 0.941 0.941 -0.004) 1.331 25.060 ( 0.724 0.724 -0.014) 1.023 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 0.000 0.000 0.000) 0.000 0.892 ( -0.000 -0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.665 ( -0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 -0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 -0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.259 ( 0.000 0.000 0.000) 0.000 3.814 ( -0.000 0.000 -0.000) 0.000 3.814 ( 0.000 0.000 -0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 3.933 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 -0.000 0.000) 0.000 5.285 ( -0.000 -0.000 0.000) 0.000 5.899 ( -0.000 0.000 -0.000) 0.000 6.129 ( 0.000 0.000 0.000) 0.000 6.323 ( -0.000 0.000 0.000) 0.000 6.323 ( -0.000 0.000 0.000) 0.000 6.694 ( 0.000 -0.000 0.000) 0.000 7.415 ( 0.000 0.000 0.000) 0.000 7.415 ( 0.000 -0.000 0.000) 0.000 7.656 ( -0.000 0.000 0.000) 0.000 7.656 ( 0.000 0.000 0.000) 0.000 7.870 ( -0.000 -0.000 0.000) 0.000 8.681 ( -0.000 -0.000 0.000) 0.000 8.716 ( -0.000 -0.000 -0.000) 0.000 9.311 ( 0.000 0.000 0.000) 0.000 9.311 ( 0.000 0.000 0.000) 0.000 9.325 ( -0.000 0.000 -0.000) 0.000 9.325 ( 0.000 0.000 -0.000) 0.000 11.739 ( 0.000 0.000 0.000) 0.000 15.036 ( 0.000 0.000 0.000) 0.000 15.220 ( 0.000 0.000 0.000) 0.000 16.395 ( -0.000 -0.000 0.000) 0.000 17.957 ( 0.000 -0.000 0.000) 0.000 17.957 ( -0.000 0.000 0.000) 0.000 17.965 ( -0.000 -0.000 0.000) 0.000 17.965 ( -0.000 0.000 0.000) 0.000 26.842 ( 0.000 0.000 0.000) 0.000 27.051 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 340 (58/84) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 17.426 0.000 -0.000) 17.426 1.162 ( 22.040 0.000 0.000) 22.040 1.215 ( -13.782 0.000 0.000) 13.782 1.802 ( 12.026 0.000 0.000) 12.026 2.296 ( 28.702 0.000 -0.000) 28.702 2.452 ( 2.234 0.000 0.000) 2.234 2.603 ( 15.039 0.000 -0.000) 15.039 3.150 ( 16.784 0.000 0.000) 16.784 3.256 ( -0.372 0.000 0.000) 0.372 3.374 ( 12.278 0.000 0.000) 12.278 3.828 ( 1.384 0.000 -0.000) 1.384 3.985 ( 4.697 0.000 0.000) 4.697 4.057 ( 21.890 0.000 0.000) 21.890 4.501 ( 39.444 0.000 0.000) 39.444 4.897 ( -23.136 0.000 0.000) 23.136 5.348 ( 6.154 0.000 0.000) 6.154 5.491 ( -25.248 0.000 0.000) 25.248 6.100 ( -4.317 0.000 0.000) 4.317 6.376 ( 5.051 0.000 0.000) 5.051 6.537 ( 6.329 0.000 0.000) 6.329 6.958 ( 25.399 0.000 0.000) 25.399 7.304 ( -5.159 0.000 0.000) 5.159 7.473 ( 5.330 0.000 0.000) 5.330 7.684 ( 2.659 0.000 0.000) 2.659 7.747 ( 7.078 0.000 0.000) 7.078 7.823 ( 12.060 0.000 0.000) 12.060 8.825 ( 13.014 0.000 0.000) 13.014 8.889 ( 15.886 0.000 -0.000) 15.886 9.389 ( 7.693 0.000 0.000) 7.693 9.394 ( 6.842 0.000 -0.000) 6.842 9.590 ( 20.240 0.000 0.000) 20.240 10.757 ( 64.368 0.000 0.000) 64.368 12.033 ( 39.232 0.000 0.000) 39.232 14.407 ( -50.947 0.000 0.000) 50.947 15.063 ( -13.493 0.000 0.000) 13.493 15.649 ( -19.432 0.000 0.000) 19.432 17.916 ( -3.913 0.000 0.000) 3.913 17.924 ( -3.961 0.000 0.000) 3.961 18.529 ( 50.269 0.000 0.000) 50.269 19.743 ( 100.143 0.000 0.000) 100.143 26.571 ( -38.585 0.000 0.000) 38.585 26.594 ( -20.565 0.000 -0.000) 20.565 ======================= Grid point 342 (59/84) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 8.932 0.000 0.000) 8.932 1.544 ( 24.812 0.000 0.000) 24.812 1.647 ( 23.068 0.000 0.000) 23.068 2.090 ( 14.590 0.000 0.000) 14.590 2.517 ( 4.049 0.000 0.000) 4.049 2.789 ( 18.809 0.000 0.000) 18.809 3.009 ( 24.330 0.000 -0.000) 24.330 3.242 ( -1.004 0.000 0.000) 1.004 3.415 ( 9.120 0.000 0.000) 9.120 3.868 ( 2.391 0.000 0.000) 2.391 3.871 ( 32.359 0.000 0.000) 32.359 4.099 ( 5.713 0.000 0.000) 5.713 4.476 ( -14.583 0.000 0.000) 14.583 4.608 ( 27.491 0.000 0.000) 27.491 5.012 ( -18.863 0.000 0.000) 18.863 5.158 ( 14.176 0.000 0.000) 14.176 5.539 ( 12.436 0.000 0.000) 12.436 6.086 ( 8.367 0.000 0.000) 8.367 6.517 ( 8.174 0.000 0.000) 8.174 6.624 ( 3.221 0.000 0.000) 3.221 7.296 ( 3.556 0.000 0.000) 3.556 7.474 ( 19.260 0.000 0.000) 19.260 7.611 ( 7.377 0.000 0.000) 7.377 7.754 ( 3.844 0.000 -0.000) 3.844 7.982 ( 18.869 0.000 0.000) 18.869 8.294 ( 31.633 0.000 0.000) 31.633 9.156 ( 17.727 0.000 0.000) 17.727 9.307 ( 23.384 0.000 0.000) 23.384 9.615 ( 14.890 0.000 0.000) 14.890 9.630 ( 15.810 0.000 -0.000) 15.810 9.900 ( 8.290 0.000 0.000) 8.290 11.278 ( 7.060 0.000 0.000) 7.060 13.063 ( 41.321 0.000 0.000) 41.321 13.583 ( -26.077 0.000 0.000) 26.077 14.751 ( -14.781 0.000 0.000) 14.781 15.426 ( -7.059 0.000 0.000) 7.059 17.799 ( -7.359 0.000 0.000) 7.359 17.806 ( -7.442 0.000 0.000) 7.442 19.703 ( 57.450 0.000 0.000) 57.450 21.341 ( 55.636 0.000 0.000) 55.636 25.780 ( -34.633 0.000 0.000) 34.633 26.143 ( -21.484 0.000 -0.000) 21.484 ======================= Grid point 344 (60/84) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 25.938 0.000 0.000) 25.938 2.066 ( 17.464 0.000 0.000) 17.464 2.100 ( 28.517 0.000 0.000) 28.517 2.363 ( 11.643 0.000 0.000) 11.643 2.611 ( 4.801 0.000 0.000) 4.801 3.122 ( 14.362 0.000 -0.000) 14.362 3.214 ( -1.782 0.000 0.000) 1.782 3.516 ( 23.137 0.000 0.000) 23.137 3.567 ( 5.414 0.000 -0.000) 5.414 3.923 ( 2.917 0.000 0.000) 2.917 4.169 ( -8.848 0.000 0.000) 8.848 4.196 ( 3.369 0.000 0.000) 3.369 4.540 ( -17.227 0.000 0.000) 17.227 4.621 ( 32.095 0.000 -0.000) 32.095 5.138 ( -9.816 0.000 -0.000) 9.816 5.303 ( 29.526 0.000 0.000) 29.526 5.847 ( 17.033 0.000 0.000) 17.033 6.406 ( 17.037 0.000 0.000) 17.037 6.663 ( 0.065 0.000 0.000) 0.065 6.692 ( 8.394 0.000 0.000) 8.394 7.430 ( 9.222 0.000 0.000) 9.222 7.715 ( 7.320 0.000 -0.000) 7.320 7.750 ( 5.743 0.000 0.000) 5.743 7.830 ( 3.310 0.000 -0.000) 3.310 8.456 ( 21.253 0.000 0.000) 21.253 9.021 ( 36.320 0.000 0.000) 36.320 9.488 ( 12.914 0.000 0.000) 12.914 9.802 ( 23.714 0.000 0.000) 23.714 10.000 ( 22.077 0.000 0.000) 22.077 10.020 ( 8.058 0.000 0.000) 8.058 10.027 ( 22.301 0.000 0.000) 22.301 11.416 ( 9.465 0.000 0.000) 9.465 13.286 ( -5.411 0.000 0.000) 5.411 13.517 ( 2.173 0.000 0.000) 2.173 14.594 ( 3.558 0.000 0.000) 3.558 15.321 ( -2.780 0.000 -0.000) 2.780 17.621 ( -9.766 0.000 0.000) 9.766 17.626 ( -9.863 0.000 0.000) 9.863 20.746 ( 43.183 0.000 0.000) 43.183 22.135 ( 24.446 0.000 0.000) 24.446 25.192 ( -22.990 0.000 0.000) 22.990 25.737 ( -18.149 0.000 -0.000) 18.149 ======================= Grid point 346 (61/84) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( 31.393 0.000 0.000) 31.393 2.363 ( 11.634 0.000 0.000) 11.634 2.567 ( 8.237 0.000 0.000) 8.237 2.680 ( 27.240 0.000 0.000) 27.240 2.705 ( 4.223 0.000 0.000) 4.223 3.168 ( -2.666 0.000 0.000) 2.666 3.367 ( 8.712 0.000 -0.000) 8.712 3.613 ( -1.263 0.000 0.000) 1.263 3.899 ( 12.357 0.000 -0.000) 12.357 3.986 ( 3.136 0.000 0.000) 3.136 4.030 ( -3.475 0.000 0.000) 3.475 4.234 ( 0.472 0.000 0.000) 0.472 4.264 ( -7.578 0.000 0.000) 7.578 4.872 ( -13.190 0.000 0.000) 13.190 5.266 ( 27.372 0.000 -0.000) 27.372 5.866 ( 24.612 0.000 0.000) 24.612 6.211 ( 17.735 0.000 0.000) 17.735 6.612 ( -5.038 0.000 0.000) 5.038 6.676 ( 8.988 0.000 0.000) 8.988 6.844 ( 6.117 0.000 0.000) 6.117 7.650 ( 11.333 0.000 0.000) 11.333 7.841 ( 3.163 0.000 0.000) 3.163 7.841 ( 5.435 0.000 -0.000) 5.435 7.885 ( 1.995 0.000 -0.000) 1.995 8.728 ( 6.581 0.000 0.000) 6.581 9.607 ( 2.923 0.000 0.000) 2.923 9.712 ( 25.101 0.000 0.000) 25.101 10.199 ( 15.697 0.000 0.000) 15.697 10.401 ( 27.009 0.000 0.000) 27.009 10.485 ( 24.017 0.000 0.000) 24.017 10.510 ( 23.677 0.000 -0.000) 23.677 11.727 ( 20.502 0.000 0.000) 20.502 13.251 ( -0.427 0.000 0.000) 0.427 13.269 ( -21.277 0.000 -0.000) 21.277 14.884 ( 20.979 0.000 0.000) 20.979 15.340 ( 5.210 0.000 -0.000) 5.210 17.411 ( -10.364 0.000 0.000) 10.364 17.414 ( -10.452 0.000 0.000) 10.452 21.476 ( 28.247 0.000 0.000) 28.247 22.433 ( 6.252 0.000 0.000) 6.252 24.815 ( -14.033 0.000 0.000) 14.033 25.385 ( -16.388 0.000 0.000) 16.388 ======================= Grid point 348 (62/84) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 7.161 0.000 0.000) 7.161 2.692 ( 3.460 0.000 0.000) 3.460 2.776 ( 29.134 0.000 0.000) 29.134 2.794 ( 5.055 0.000 0.000) 5.055 3.103 ( -3.683 0.000 0.000) 3.683 3.182 ( 19.821 0.000 0.000) 19.821 3.453 ( 0.228 0.000 -0.000) 0.228 3.558 ( -1.562 0.000 0.000) 1.562 3.992 ( -2.042 0.000 -0.000) 2.042 4.003 ( 1.417 0.000 0.000) 1.417 4.051 ( 3.213 0.000 0.000) 3.213 4.222 ( -1.562 0.000 0.000) 1.562 4.264 ( 3.540 0.000 0.000) 3.540 4.597 ( -12.666 0.000 0.000) 12.666 5.749 ( 19.308 0.000 -0.000) 19.308 6.287 ( 14.334 0.000 0.000) 14.334 6.485 ( -4.875 0.000 0.000) 4.875 6.549 ( 14.611 0.000 0.000) 14.611 6.785 ( 1.960 0.000 0.000) 1.960 6.931 ( 2.113 0.000 0.000) 2.113 7.860 ( 8.434 0.000 0.000) 8.434 7.886 ( 1.477 0.000 0.000) 1.477 7.912 ( 0.714 0.000 -0.000) 0.714 7.940 ( 4.022 0.000 -0.000) 4.022 8.840 ( 6.260 0.000 0.000) 6.260 9.496 ( -10.052 0.000 0.000) 10.052 10.181 ( 18.413 0.000 0.000) 18.413 10.463 ( 9.187 0.000 0.000) 9.187 10.936 ( 18.685 0.000 0.000) 18.685 10.952 ( 18.175 0.000 -0.000) 18.175 10.993 ( 29.368 0.000 0.000) 29.368 12.187 ( 21.971 0.000 0.000) 21.971 12.769 ( -25.556 0.000 0.000) 25.556 13.196 ( -5.890 0.000 0.000) 5.890 15.340 ( 21.374 0.000 0.000) 21.374 15.525 ( 11.463 0.000 0.000) 11.463 17.214 ( -8.271 0.000 0.000) 8.271 17.215 ( -8.333 0.000 -0.000) 8.333 21.926 ( 16.164 0.000 0.000) 16.164 22.448 ( -3.527 0.000 0.000) 3.527 24.616 ( -5.111 0.000 0.000) 5.111 25.062 ( -14.992 0.000 0.000) 14.992 ======================= Grid point 350 (63/84) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.665 ( 3.835 0.000 0.000) 3.835 2.714 ( -0.870 0.000 0.000) 0.870 2.909 ( 5.652 0.000 0.000) 5.652 3.017 ( -4.774 0.000 -0.000) 4.774 3.258 ( 13.473 0.000 0.000) 13.473 3.356 ( -0.703 0.000 -0.000) 0.703 3.486 ( 7.802 0.000 0.000) 7.802 3.648 ( 3.203 0.000 -0.000) 3.203 3.918 ( -1.713 0.000 -0.000) 1.713 3.999 ( -3.370 0.000 0.000) 3.370 4.116 ( 3.121 0.000 0.000) 3.121 4.177 ( -2.666 0.000 0.000) 2.666 4.311 ( 1.852 0.000 -0.000) 1.852 4.391 ( -6.751 0.000 0.000) 6.751 6.063 ( 11.795 0.000 -0.000) 11.795 6.263 ( -8.250 0.000 -0.000) 8.250 6.622 ( 9.953 0.000 0.000) 9.953 6.765 ( -3.912 0.000 0.000) 3.912 6.796 ( 9.183 0.000 0.000) 9.183 6.922 ( -3.179 0.000 0.000) 3.179 7.908 ( 0.709 0.000 0.000) 0.709 7.917 ( -0.174 0.000 -0.000) 0.174 7.981 ( 3.238 0.000 0.000) 3.238 7.998 ( 1.316 0.000 -0.000) 1.316 9.012 ( 10.394 0.000 0.000) 10.394 9.253 ( -12.563 0.000 0.000) 12.563 10.465 ( 9.228 0.000 0.000) 9.228 10.559 ( 0.034 0.000 0.000) 0.034 11.210 ( 7.227 0.000 0.000) 7.227 11.215 ( 6.702 0.000 -0.000) 6.702 11.587 ( 28.453 0.000 0.000) 28.453 12.159 ( -26.446 0.000 -0.000) 26.446 12.672 ( 17.587 0.000 0.000) 17.587 12.998 ( -13.177 0.000 0.000) 13.177 15.679 ( 10.021 0.000 0.000) 10.021 15.722 ( 5.385 0.000 0.000) 5.385 17.092 ( -3.217 0.000 0.000) 3.217 17.092 ( -3.254 0.000 -0.000) 3.254 22.173 ( 9.017 0.000 0.000) 9.017 22.333 ( -6.943 0.000 0.000) 6.943 24.611 ( 4.537 0.000 0.000) 4.537 24.784 ( -11.591 0.000 0.000) 11.591 ======================= Grid point 366 (64/84) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -2.904 -2.904 -0.000) 4.107 1.235 ( 11.309 11.309 0.000) 15.993 1.353 ( 16.852 16.852 0.000) 23.832 1.685 ( 1.142 1.142 0.000) 1.616 2.498 ( 3.063 3.063 0.000) 4.332 2.573 ( 13.544 13.544 -0.000) 19.155 2.769 ( 18.417 18.417 -0.000) 26.046 3.212 ( 4.864 4.864 0.000) 6.879 3.343 ( 3.626 3.626 0.000) 5.128 3.508 ( 17.341 17.341 0.000) 24.525 4.015 ( 8.709 8.709 -0.000) 12.316 4.064 ( 4.663 4.663 0.000) 6.595 4.115 ( 13.771 13.771 0.000) 19.475 4.531 ( -0.306 -0.306 0.000) 0.433 5.073 ( 12.089 12.089 -0.000) 17.096 5.081 ( -6.594 -6.594 0.000) 9.325 5.298 ( -16.487 -16.487 0.000) 23.316 6.144 ( -0.216 -0.216 0.000) 0.305 6.337 ( 1.470 1.470 0.000) 2.079 6.602 ( 3.276 3.276 0.000) 4.633 7.236 ( 22.454 22.454 0.000) 31.755 7.424 ( 7.194 7.194 0.000) 10.174 7.502 ( 3.962 3.962 0.000) 5.604 7.701 ( 3.260 3.260 0.000) 4.611 7.889 ( 11.109 11.109 0.000) 15.711 7.906 ( 11.140 11.140 -0.000) 15.754 8.943 ( 10.837 10.837 0.000) 15.326 9.014 ( 11.821 11.821 0.000) 16.717 9.385 ( 4.338 4.338 0.000) 6.135 9.460 ( 6.782 6.782 0.000) 9.592 9.772 ( 10.756 10.756 0.000) 15.212 11.139 ( 17.657 17.657 0.000) 24.970 12.471 ( 40.752 40.752 0.000) 57.633 14.017 ( -29.369 -29.369 0.000) 41.533 14.938 ( -11.041 -11.041 0.000) 15.615 15.531 ( -7.596 -7.596 0.000) 10.743 17.812 ( -6.831 -6.831 0.000) 9.660 17.824 ( -6.702 -6.702 0.000) 9.478 19.057 ( 43.844 43.844 0.000) 62.004 20.578 ( 60.988 60.988 0.000) 86.251 26.240 ( -27.540 -27.540 0.000) 38.948 26.408 ( -16.024 -16.024 -0.000) 22.661 ======================= Grid point 368 (65/84) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 9.060 6.683 0.000) 11.258 1.561 ( 20.089 3.435 0.000) 20.380 1.758 ( 20.929 8.568 0.000) 22.615 1.894 ( 15.674 -12.161 0.000) 19.839 2.559 ( 3.122 3.805 0.000) 4.922 2.832 ( 13.066 2.745 0.000) 13.351 3.191 ( 19.649 13.878 0.000) 24.056 3.271 ( 0.619 2.870 -0.000) 2.936 3.447 ( 6.653 2.442 0.000) 7.087 3.970 ( 15.879 9.500 -0.000) 18.504 4.083 ( 2.730 17.739 0.000) 17.947 4.100 ( 8.352 3.537 0.000) 9.070 4.600 ( 7.328 -6.194 -0.000) 9.595 4.633 ( 28.667 3.454 0.000) 28.874 4.900 ( -4.120 -3.798 0.000) 5.603 4.929 ( -16.589 -7.326 0.000) 18.134 5.512 ( 15.413 -0.389 0.000) 15.418 6.164 ( 7.175 3.814 0.000) 8.125 6.457 ( 9.082 -1.815 0.000) 9.262 6.668 ( 3.158 2.126 0.000) 3.807 7.481 ( 2.778 13.295 0.000) 13.582 7.652 ( 12.941 14.790 -0.000) 19.652 7.720 ( 13.134 6.793 0.000) 14.787 7.840 ( 10.285 4.499 0.000) 11.226 8.161 ( 15.390 19.914 0.000) 25.168 8.286 ( 24.733 6.668 0.000) 25.616 9.230 ( 15.931 7.001 0.000) 17.402 9.338 ( 19.054 3.141 0.000) 19.311 9.634 ( 19.361 2.044 0.000) 19.468 9.701 ( 17.696 7.058 0.000) 19.051 9.893 ( 1.210 -1.931 0.000) 2.279 11.319 ( 4.019 2.837 0.000) 4.920 13.267 ( 28.728 16.271 0.000) 33.016 13.508 ( -17.342 -6.024 0.000) 18.358 14.682 ( -11.516 -5.851 0.000) 12.917 15.391 ( -5.979 -3.183 0.000) 6.773 17.664 ( -7.845 -10.841 0.000) 13.382 17.676 ( -7.904 -10.531 0.000) 13.167 20.064 ( 49.500 30.923 0.000) 58.365 21.697 ( 43.603 29.508 0.000) 52.649 25.643 ( -27.573 -12.030 0.000) 30.083 26.035 ( -18.602 -9.671 -0.000) 20.966 ======================= Grid point 370 (66/84) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 24.168 4.963 0.000) 24.672 1.999 ( 20.057 -2.300 0.000) 20.188 2.191 ( 21.932 3.812 0.000) 22.261 2.233 ( 16.044 -10.716 0.000) 19.294 2.628 ( 3.576 2.464 0.000) 4.343 3.104 ( 12.873 -1.675 -0.000) 12.982 3.258 ( -1.604 3.726 0.000) 4.057 3.533 ( 13.146 3.509 0.000) 13.607 3.573 ( 4.597 0.679 -0.000) 4.647 3.949 ( -3.203 -3.563 0.000) 4.791 4.139 ( 1.592 13.143 0.000) 13.239 4.605 ( -9.851 7.740 0.000) 12.528 4.615 ( 22.992 4.927 0.000) 23.514 4.660 ( 2.332 19.695 0.000) 19.832 4.916 ( 1.837 -18.037 0.000) 18.130 5.265 ( 28.416 -2.262 0.000) 28.506 5.685 ( 8.105 -11.175 0.000) 13.805 6.462 ( 17.079 3.817 0.000) 17.501 6.629 ( 3.830 -0.109 0.000) 3.831 6.753 ( 7.552 2.435 0.000) 7.935 7.582 ( 6.966 10.631 0.000) 12.710 7.799 ( 3.607 7.445 -0.000) 8.272 7.977 ( 11.094 17.448 0.000) 20.676 8.023 ( 7.464 13.032 -0.000) 15.018 8.506 ( 14.702 10.544 -0.000) 18.092 8.797 ( 23.523 -10.515 0.000) 25.766 9.526 ( 11.098 4.575 0.000) 12.004 9.782 ( 6.388 -5.110 0.000) 8.180 9.810 ( 16.469 -6.519 0.000) 17.712 10.217 ( 31.713 14.544 -0.000) 34.889 10.226 ( 31.108 9.106 0.000) 32.413 11.419 ( 7.630 0.150 0.000) 7.631 13.300 ( -4.419 1.174 0.000) 4.572 13.522 ( -4.341 -0.626 0.000) 4.386 14.603 ( 6.465 1.364 0.000) 6.607 15.298 ( -2.465 -2.110 -0.000) 3.245 17.486 ( -9.374 -11.701 0.000) 14.993 17.496 ( -9.562 -11.360 -0.000) 14.848 20.979 ( 38.660 20.602 0.000) 43.807 22.348 ( 20.880 18.647 0.000) 27.994 25.157 ( -19.709 -3.118 0.000) 19.954 25.672 ( -16.770 -6.079 0.000) 17.837 ======================= Grid point 372 (67/84) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 26.275 -1.012 0.000) 26.294 2.320 ( 11.536 -4.432 -0.000) 12.358 2.528 ( 12.459 -4.292 0.000) 13.178 2.669 ( 23.397 -1.338 0.000) 23.436 2.718 ( 6.277 2.270 0.000) 6.675 3.210 ( -3.003 3.173 0.000) 4.369 3.329 ( 8.105 -3.957 -0.000) 9.020 3.605 ( -1.379 0.729 0.000) 1.560 3.726 ( 6.000 -4.506 -0.000) 7.504 3.932 ( 1.574 -1.021 0.000) 1.876 4.099 ( -4.106 2.388 0.000) 4.750 4.561 ( 4.065 23.050 -0.000) 23.406 4.595 ( -2.028 21.980 0.000) 22.074 4.820 ( -9.939 -3.278 0.000) 10.466 5.159 ( 23.476 -8.648 -0.000) 25.018 5.795 ( 22.738 -5.160 0.000) 23.317 5.963 ( 17.345 -18.216 0.000) 25.153 6.589 ( -6.089 -1.504 0.000) 6.272 6.754 ( 10.761 4.478 0.000) 11.656 6.949 ( 8.972 7.891 0.000) 11.948 7.748 ( 8.484 7.826 0.000) 11.542 7.842 ( 1.436 2.282 -0.000) 2.696 8.160 ( 6.873 27.070 0.000) 27.929 8.169 ( 6.610 21.048 -0.000) 22.062 8.709 ( 6.060 1.234 0.000) 6.184 9.226 ( 17.547 -30.936 0.000) 35.566 9.649 ( 1.290 4.137 0.000) 4.333 9.791 ( 3.608 -22.825 0.000) 23.108 10.360 ( 27.859 -3.261 0.000) 28.049 10.882 ( 29.874 25.107 -0.000) 39.024 10.899 ( 32.104 21.733 0.000) 38.768 11.692 ( 19.355 -3.340 0.000) 19.642 13.213 ( -22.029 -5.514 0.000) 22.708 13.251 ( -2.159 -0.185 -0.000) 2.167 14.899 ( 19.717 1.500 0.000) 19.774 15.320 ( 5.179 -1.825 -0.000) 5.491 17.287 ( -9.742 -11.085 0.000) 14.758 17.293 ( -9.933 -10.867 -0.000) 14.722 21.643 ( 26.231 15.039 0.000) 30.236 22.603 ( 5.148 15.216 0.000) 16.063 24.825 ( -12.808 0.988 0.000) 12.847 25.342 ( -15.522 -4.056 0.000) 16.043 ======================= Grid point 374 (68/84) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.498 ( 6.221 -5.928 0.000) 8.593 2.517 ( 9.762 -10.923 -0.000) 14.649 2.729 ( 8.008 -0.434 0.000) 8.020 2.993 ( 20.933 9.089 0.000) 22.822 3.069 ( 8.686 -4.064 0.000) 9.590 3.163 ( 3.973 -0.774 0.000) 4.048 3.414 ( 0.718 -4.024 -0.000) 4.088 3.561 ( -1.516 3.296 0.000) 3.628 3.802 ( 1.807 -7.177 0.000) 7.401 3.975 ( 1.409 1.375 0.000) 1.969 4.065 ( 1.521 0.537 0.000) 1.613 4.557 ( -13.985 5.273 -0.000) 14.946 4.582 ( 0.265 17.774 0.000) 17.776 4.657 ( 3.575 25.340 0.000) 25.591 5.585 ( 17.994 -14.098 -0.000) 22.859 6.179 ( 13.218 -7.599 0.000) 15.247 6.307 ( 14.522 -16.229 -0.000) 21.778 6.424 ( -7.851 -4.919 0.000) 9.265 6.911 ( 5.178 6.370 0.000) 8.209 7.075 ( 2.909 11.089 0.000) 11.464 7.881 ( 2.564 0.463 0.000) 2.606 7.900 ( 5.667 5.948 -0.000) 8.215 8.270 ( 4.067 31.803 0.000) 32.062 8.284 ( 4.355 27.231 -0.000) 27.577 8.824 ( 6.352 -1.380 0.000) 6.500 9.401 ( -3.598 -21.359 0.000) 21.660 9.709 ( 8.359 -16.816 0.000) 18.779 9.896 ( 5.054 -34.236 0.000) 34.607 10.931 ( 27.632 -4.909 0.000) 28.065 11.390 ( 19.733 27.808 0.000) 34.098 11.465 ( 21.643 29.728 0.000) 36.772 12.144 ( 21.355 -3.704 0.000) 21.674 12.712 ( -24.837 -5.363 0.000) 25.409 13.160 ( -7.346 -3.543 0.000) 8.156 15.329 ( 20.302 -1.057 0.000) 20.330 15.502 ( 11.215 -2.175 0.000) 11.424 17.102 ( -7.778 -10.139 0.000) 12.778 17.105 ( -7.907 -10.051 -0.000) 12.788 22.070 ( 15.774 12.978 0.000) 20.427 22.605 ( -3.866 14.151 0.000) 14.670 24.636 ( -5.251 2.016 0.000) 5.625 25.035 ( -14.202 -2.453 0.000) 14.412 ======================= Grid point 376 (69/84) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.585 ( 2.492 -7.616 -0.000) 8.013 2.603 ( 0.862 -9.627 0.000) 9.666 2.885 ( 6.973 -0.980 -0.000) 7.042 3.013 ( -5.546 -0.234 0.000) 5.551 3.329 ( 3.681 -4.803 0.000) 6.052 3.344 ( 3.537 3.060 -0.000) 4.677 3.488 ( 12.817 2.407 0.000) 13.041 3.586 ( 2.951 1.413 0.000) 3.271 3.820 ( 1.388 -6.185 0.000) 6.339 3.938 ( -6.285 2.717 0.000) 6.847 4.135 ( 4.630 -1.009 0.000) 4.738 4.278 ( -10.824 -0.502 0.000) 10.836 4.623 ( 2.981 24.627 0.000) 24.807 4.678 ( -1.490 25.923 0.000) 25.966 5.903 ( 13.239 -13.550 -0.000) 18.944 6.146 ( -10.556 -9.464 0.000) 14.177 6.474 ( 6.581 -10.129 0.000) 12.079 6.508 ( 4.122 -13.352 0.000) 13.973 6.997 ( 3.893 8.340 0.000) 9.204 7.072 ( -2.685 9.938 0.000) 10.295 7.940 ( 2.662 2.768 0.000) 3.841 7.966 ( 0.708 4.973 -0.000) 5.023 8.331 ( 1.868 32.429 0.000) 32.483 8.341 ( 1.105 30.939 -0.000) 30.958 8.991 ( 9.937 -3.446 0.000) 10.517 9.217 ( -11.341 -6.908 0.000) 13.279 9.886 ( 6.640 -35.868 0.000) 36.478 9.954 ( 0.036 -38.797 0.000) 38.797 11.487 ( 25.613 -3.312 0.000) 25.826 11.682 ( 7.477 28.031 0.000) 29.011 11.765 ( 8.239 29.173 0.000) 30.314 12.099 ( -24.586 -4.819 -0.000) 25.054 12.632 ( 16.410 -3.422 0.000) 16.763 12.946 ( -13.218 -5.020 0.000) 14.139 15.654 ( 9.694 -2.400 0.000) 9.987 15.695 ( 5.296 -2.580 0.000) 5.891 16.987 ( -3.048 -9.541 0.000) 10.016 16.987 ( -3.110 -9.525 -0.000) 10.020 22.318 ( 9.323 13.084 0.000) 16.066 22.484 ( -7.199 13.687 0.000) 15.465 24.620 ( 3.695 0.977 0.000) 3.822 24.774 ( -10.707 -0.787 0.000) 10.735 ======================= Grid point 394 (70/84) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 14.122 14.122 0.000) 19.972 1.725 ( 12.646 12.646 0.000) 17.884 1.795 ( 4.552 4.552 0.000) 6.438 1.949 ( 9.831 9.831 0.000) 13.903 2.640 ( 3.408 3.408 0.000) 4.820 2.915 ( 5.722 5.722 0.000) 8.092 3.332 ( 2.033 2.033 0.000) 2.875 3.455 ( 10.468 10.468 -0.000) 14.804 3.511 ( 4.025 4.025 0.000) 5.692 4.152 ( 0.819 0.819 0.000) 1.158 4.262 ( -4.175 -4.175 -0.000) 5.905 4.346 ( 17.165 17.165 -0.000) 24.275 4.392 ( 8.021 8.021 0.000) 11.343 4.721 ( -3.527 -3.527 0.000) 4.987 4.888 ( 15.671 15.671 0.000) 22.163 5.061 ( 5.969 5.969 0.000) 8.442 5.515 ( -0.759 -0.759 0.000) 1.073 6.283 ( 10.189 10.189 0.000) 14.409 6.511 ( 7.162 7.162 0.000) 10.129 6.703 ( 1.360 1.360 0.000) 1.923 7.665 ( 2.483 2.483 0.000) 3.512 7.831 ( 9.278 9.278 0.000) 13.121 7.905 ( 5.087 5.087 0.000) 7.194 7.955 ( 9.821 9.821 -0.000) 13.890 8.716 ( 28.441 28.441 -0.000) 40.222 8.717 ( 28.632 28.632 0.000) 40.492 9.426 ( 11.682 11.682 0.000) 16.520 9.450 ( 9.029 9.029 -0.000) 12.769 9.789 ( -7.251 -7.251 0.000) 10.255 9.808 ( 16.715 16.715 0.000) 23.639 9.911 ( 15.702 15.702 0.000) 22.206 11.365 ( 1.723 1.723 0.000) 2.437 13.391 ( -4.545 -4.545 0.000) 6.428 13.535 ( 5.620 5.620 0.000) 7.948 14.581 ( -1.670 -1.670 0.000) 2.362 15.311 ( -4.173 -4.173 0.000) 5.901 17.429 ( -11.243 -11.243 0.000) 15.900 17.446 ( -11.193 -11.193 -0.000) 15.830 20.790 ( 36.485 36.485 0.000) 51.598 22.328 ( 28.308 28.308 0.000) 40.034 25.356 ( -14.485 -14.485 0.000) 20.485 25.789 ( -13.444 -13.444 -0.000) 19.013 ======================= Grid point 396 (71/84) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 17.901 13.989 0.000) 22.719 2.015 ( 12.547 4.342 0.000) 13.277 2.056 ( 18.607 -4.131 0.000) 19.060 2.199 ( 16.299 -2.808 0.000) 16.539 2.695 ( 2.335 3.379 0.000) 4.108 3.059 ( 7.595 -2.460 0.000) 7.983 3.334 ( -1.783 2.915 0.000) 3.416 3.601 ( 4.128 2.026 0.000) 4.599 3.606 ( 4.781 2.068 -0.000) 5.209 4.023 ( -3.397 9.500 0.000) 10.089 4.372 ( -6.936 11.962 -0.000) 13.827 4.448 ( 11.618 -13.963 0.000) 18.165 4.740 ( 16.962 1.929 0.000) 17.071 4.754 ( 7.482 1.456 -0.000) 7.622 5.117 ( 2.056 18.413 0.000) 18.528 5.326 ( 22.499 10.646 0.000) 24.891 5.460 ( -2.388 -10.715 0.000) 10.978 6.567 ( 15.177 7.087 -0.000) 16.750 6.665 ( 0.659 2.847 0.000) 2.922 6.773 ( 11.225 0.160 0.000) 11.226 7.719 ( 4.595 -0.598 0.000) 4.634 7.961 ( 0.196 6.210 0.000) 6.213 8.068 ( 12.409 -3.597 0.000) 12.920 8.127 ( 7.467 0.638 -0.000) 7.494 9.086 ( 6.930 38.163 -0.000) 38.787 9.148 ( 11.317 41.714 0.000) 43.222 9.605 ( -7.353 -4.763 0.000) 8.761 9.669 ( 9.890 8.742 0.000) 13.199 9.799 ( 21.875 2.105 0.000) 21.976 10.408 ( 40.060 9.291 0.000) 41.124 10.475 ( 39.433 10.846 0.000) 40.897 11.415 ( 4.079 -0.595 0.000) 4.122 13.319 ( -3.151 0.131 0.000) 3.154 13.434 ( -14.005 -8.754 0.000) 16.516 14.670 ( 9.857 5.364 0.000) 11.222 15.244 ( -1.593 -2.760 -0.000) 3.187 17.210 ( -10.206 -13.980 0.000) 17.309 17.224 ( -10.409 -13.891 -0.000) 17.358 21.483 ( 30.212 26.170 0.000) 39.970 22.784 ( 15.612 21.241 0.000) 26.361 25.080 ( -12.175 -4.055 0.000) 12.832 25.508 ( -13.616 -9.323 0.000) 16.502 ======================= Grid point 398 (72/84) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.122 ( 14.300 1.065 0.000) 14.339 2.211 ( 7.487 -5.395 -0.000) 9.228 2.472 ( 19.157 0.557 0.000) 19.166 2.587 ( 19.189 -6.553 0.000) 20.277 2.779 ( 8.252 2.957 0.000) 8.766 3.195 ( 5.106 -8.212 0.000) 9.670 3.267 ( -4.503 1.956 0.000) 4.910 3.664 ( 1.992 3.547 0.000) 4.068 3.687 ( 3.761 -0.829 -0.000) 3.852 4.019 ( 1.932 9.239 0.000) 9.439 4.229 ( -5.965 11.053 0.000) 12.560 4.610 ( 1.781 -7.559 0.000) 7.766 4.932 ( 8.538 9.324 -0.000) 12.642 4.984 ( 10.195 -7.730 0.000) 12.794 5.128 ( -2.387 19.712 0.000) 19.856 5.603 ( 17.040 -15.145 0.000) 22.798 5.754 ( 18.694 3.218 0.000) 18.969 6.566 ( -8.889 -0.755 0.000) 8.921 6.841 ( 10.833 4.514 0.000) 11.736 7.067 ( 14.245 1.564 0.000) 14.331 7.853 ( 7.842 -2.032 0.000) 8.101 7.920 ( -2.967 4.749 -0.000) 5.600 8.289 ( 8.284 -8.687 0.000) 12.004 8.319 ( 11.621 -18.297 -0.000) 21.676 9.148 ( 1.605 32.715 0.000) 32.755 9.257 ( 1.385 43.772 0.000) 43.794 9.482 ( -4.202 0.856 0.000) 4.288 9.781 ( 0.811 8.881 0.000) 8.918 10.286 ( 24.530 -2.637 0.000) 24.671 11.292 ( 42.109 16.412 0.000) 45.195 11.329 ( 35.806 17.686 0.000) 39.935 11.593 ( 16.954 -6.129 0.000) 18.028 13.042 ( -22.641 -11.012 0.000) 25.177 13.230 ( -6.185 -2.220 0.000) 6.572 14.944 ( 16.153 2.858 0.000) 16.404 15.274 ( 5.032 -2.309 -0.000) 5.537 17.010 ( -9.108 -14.586 0.000) 17.196 17.020 ( -9.399 -14.519 -0.000) 17.296 22.018 ( 21.918 19.628 0.000) 29.422 22.975 ( 3.458 18.796 0.000) 19.112 24.858 ( -9.410 2.219 0.000) 9.668 25.234 ( -13.072 -6.000 0.000) 14.383 ======================= Grid point 400 (73/84) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 6.166 -6.477 0.000) 8.943 2.336 ( 4.720 -8.527 -0.000) 9.746 2.723 ( 7.628 -0.331 0.000) 7.635 2.928 ( 13.160 -9.216 0.000) 16.066 3.118 ( 18.695 -0.567 0.000) 18.704 3.158 ( -5.849 -0.151 -0.000) 5.851 3.279 ( 6.175 -4.060 0.000) 7.391 3.694 ( 1.332 6.852 0.000) 6.980 3.762 ( 3.075 0.787 0.000) 3.175 4.063 ( 1.553 7.766 0.000) 7.920 4.145 ( -1.990 8.398 0.000) 8.630 4.503 ( -10.918 -2.217 0.000) 11.141 5.076 ( 5.199 12.079 -0.000) 13.150 5.088 ( 0.644 20.497 0.000) 20.507 5.260 ( 15.175 -15.613 0.000) 21.772 5.989 ( 17.604 -13.527 0.000) 22.201 6.080 ( 12.325 -0.732 0.000) 12.347 6.320 ( -14.158 -4.386 0.000) 14.822 7.012 ( 6.294 3.902 0.000) 7.405 7.274 ( 4.225 5.690 0.000) 7.087 7.902 ( 2.554 0.788 0.000) 2.673 8.007 ( 6.228 1.346 -0.000) 6.372 8.456 ( 7.674 -19.418 0.000) 20.880 8.525 ( 7.906 -35.881 -0.000) 36.741 9.193 ( 2.787 34.086 0.000) 34.200 9.252 ( -1.169 47.629 0.000) 47.644 9.422 ( -1.673 1.570 0.000) 2.294 9.717 ( -6.264 7.840 0.000) 10.035 10.799 ( 25.463 -6.961 0.000) 26.397 11.766 ( 15.458 1.959 0.000) 15.581 12.022 ( 27.216 24.137 0.000) 36.378 12.143 ( 23.188 9.152 0.000) 24.928 12.566 ( -20.475 -7.907 0.000) 21.948 13.050 ( -11.253 -7.141 0.000) 13.327 15.301 ( 17.336 -1.535 0.000) 17.404 15.443 ( 10.332 -3.249 0.000) 10.830 16.843 ( -6.886 -13.960 0.000) 15.566 16.847 ( -7.093 -13.935 -0.000) 15.637 22.391 ( 14.772 16.607 0.000) 22.226 22.956 ( -4.463 17.932 0.000) 18.479 24.703 ( -5.203 4.598 0.000) 6.944 24.976 ( -11.785 -2.769 0.000) 12.106 ======================= Grid point 402 (74/84) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( 1.594 -8.802 0.000) 8.945 2.402 ( 1.522 -8.383 -0.000) 8.520 2.869 ( 6.931 -0.885 0.000) 6.988 3.007 ( -6.095 -0.591 0.000) 6.123 3.145 ( 5.612 -11.477 0.000) 12.775 3.219 ( -1.469 -11.868 0.000) 11.959 3.635 ( 17.114 7.516 0.000) 18.691 3.725 ( 1.314 7.730 0.000) 7.840 3.814 ( 4.372 3.762 0.000) 5.768 4.035 ( -7.047 7.088 0.000) 9.995 4.144 ( 1.577 3.829 -0.000) 4.141 4.243 ( -10.769 -0.831 0.000) 10.801 5.123 ( 1.942 19.152 -0.000) 19.251 5.139 ( 0.879 14.871 0.000) 14.897 5.601 ( 17.557 -13.713 0.000) 22.277 5.965 ( -17.376 -6.487 0.000) 18.548 6.257 ( 7.504 -10.244 0.000) 12.698 6.284 ( 4.374 -7.148 0.000) 8.380 7.127 ( 5.594 4.565 0.000) 7.220 7.245 ( -5.167 6.177 0.000) 8.054 8.009 ( 5.868 2.772 0.000) 6.490 8.076 ( 0.044 4.974 0.000) 4.974 8.587 ( 4.586 -35.427 0.000) 35.723 8.624 ( 1.408 -46.484 0.000) 46.506 9.234 ( -0.237 52.487 -0.000) 52.488 9.234 ( 0.559 47.120 0.000) 47.124 9.436 ( 3.745 -2.647 0.000) 4.586 9.563 ( -7.719 3.021 0.000) 8.289 11.330 ( 26.122 -9.911 0.000) 27.938 11.834 ( -18.924 -11.273 0.000) 22.028 12.230 ( 8.610 9.944 0.000) 13.153 12.355 ( 3.842 25.438 0.000) 25.726 12.609 ( 11.000 6.813 0.000) 12.939 12.804 ( -10.905 -7.772 0.000) 13.391 15.586 ( 8.744 -4.023 0.000) 9.625 15.622 ( 4.953 -4.301 0.000) 6.560 16.741 ( -2.692 -13.319 0.000) 13.588 16.742 ( -2.787 -13.313 -0.000) 13.602 22.641 ( 10.069 16.429 0.000) 19.269 22.823 ( -7.875 17.291 0.000) 19.000 24.663 ( 1.575 3.531 0.000) 3.866 24.766 ( -8.127 0.551 0.000) 8.145 ======================= Grid point 422 (75/84) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 7.094 7.094 0.000) 10.032 2.095 ( -1.505 -1.505 -0.000) 2.128 2.165 ( 17.908 17.908 -0.000) 25.326 2.211 ( 10.003 10.003 0.000) 14.147 2.745 ( 1.374 1.374 0.000) 1.943 3.028 ( 0.270 0.270 0.000) 0.382 3.352 ( -1.506 -1.506 0.000) 2.130 3.630 ( 1.359 1.359 0.000) 1.922 3.648 ( 2.470 2.470 0.000) 3.492 4.220 ( 3.262 3.262 0.000) 4.613 4.337 ( 8.207 8.207 0.000) 11.607 4.609 ( 2.773 2.773 0.000) 3.922 4.715 ( 4.674 4.674 0.000) 6.610 4.815 ( 3.837 3.837 0.000) 5.427 5.261 ( -7.227 -7.227 -0.000) 10.221 5.381 ( 8.154 8.154 0.000) 11.532 5.620 ( 15.092 15.092 0.000) 21.343 6.672 ( -3.166 -3.166 -0.000) 4.477 6.752 ( 10.200 10.200 -0.000) 14.425 6.827 ( 5.656 5.656 0.000) 7.999 7.595 ( -6.690 -6.690 0.000) 9.461 8.013 ( 0.473 0.473 0.000) 0.668 8.090 ( 3.466 3.466 0.000) 4.901 8.150 ( 0.048 0.048 -0.000) 0.067 9.341 ( -3.977 -3.977 0.000) 5.624 9.814 ( 8.115 8.115 0.000) 11.476 9.843 ( 8.365 8.365 0.000) 11.830 10.064 ( 35.089 35.089 0.000) 49.624 10.172 ( 33.090 33.090 0.000) 46.796 10.706 ( 26.769 26.769 0.000) 37.857 10.780 ( 26.152 26.152 0.000) 36.985 11.402 ( -0.209 -0.209 0.000) 0.296 13.166 ( -16.858 -16.858 0.000) 23.841 13.285 ( -3.922 -3.922 0.000) 5.547 14.814 ( 8.414 8.414 0.000) 11.900 15.204 ( -0.606 -0.606 -0.000) 0.857 16.941 ( -11.906 -11.906 0.000) 16.838 16.954 ( -12.101 -12.101 -0.000) 17.114 21.991 ( 22.505 22.505 0.000) 31.827 23.145 ( 12.927 12.927 0.000) 18.281 24.997 ( -4.072 -4.072 0.000) 5.758 25.309 ( -9.763 -9.763 0.000) 13.806 ======================= Grid point 424 (76/84) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 2.319 -6.379 0.000) 6.788 2.187 ( 6.224 5.620 -0.000) 8.386 2.473 ( 13.630 -2.404 -0.000) 13.840 2.526 ( 13.257 2.548 0.000) 13.500 2.797 ( 5.511 -2.441 0.000) 6.027 3.098 ( 7.671 2.238 0.000) 7.990 3.277 ( -5.449 -1.245 0.000) 5.589 3.685 ( 3.963 1.001 0.000) 4.088 3.701 ( 2.630 0.177 -0.000) 2.636 4.266 ( 2.600 12.607 0.000) 12.873 4.497 ( -6.782 13.222 0.000) 14.860 4.551 ( 7.128 3.191 0.000) 7.809 4.832 ( -0.706 -7.293 0.000) 7.327 4.950 ( 11.333 -4.235 0.000) 12.099 5.238 ( 3.944 -8.932 0.000) 9.764 5.536 ( 9.827 8.762 0.000) 13.166 5.897 ( 11.576 7.959 0.000) 14.048 6.545 ( -9.298 -1.784 0.000) 9.468 6.948 ( 8.183 5.715 0.000) 9.981 6.975 ( 8.465 -9.826 0.000) 12.970 7.523 ( -0.398 -23.240 0.000) 23.243 8.002 ( -3.597 2.612 0.000) 4.445 8.108 ( -1.836 -6.721 0.000) 6.967 8.153 ( 2.298 -0.129 -0.000) 2.302 9.289 ( -0.189 1.541 0.000) 1.553 9.948 ( 1.239 10.945 0.000) 11.015 9.999 ( 10.363 10.246 0.000) 14.573 10.413 ( 5.862 57.644 0.000) 57.941 10.568 ( 12.067 44.951 0.000) 46.542 11.436 ( 4.677 -7.036 0.000) 8.449 11.583 ( 48.248 12.449 0.000) 49.828 11.634 ( 46.658 11.344 0.000) 48.018 12.773 ( -20.433 -14.750 0.000) 25.201 13.143 ( -10.072 -6.593 0.000) 12.038 15.015 ( 11.270 4.050 0.000) 11.976 15.239 ( 4.371 -0.759 -0.000) 4.437 16.724 ( -9.204 -12.793 0.000) 15.760 16.732 ( -9.498 -12.974 -0.000) 16.079 22.396 ( 16.993 16.486 0.000) 23.676 23.301 ( 2.391 11.719 0.000) 11.960 24.909 ( -4.506 2.461 0.000) 5.134 25.115 ( -9.013 -5.169 0.000) 10.390 ======================= Grid point 426 (77/84) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.174 ( 4.697 -7.337 0.000) 8.712 2.271 ( 2.052 0.735 0.000) 2.180 2.704 ( 6.704 -1.954 -0.000) 6.983 2.729 ( 10.578 -8.913 0.000) 13.832 2.915 ( 3.734 -12.478 0.000) 13.025 3.142 ( -7.386 -1.683 -0.000) 7.575 3.380 ( 18.089 8.198 0.000) 19.860 3.752 ( 2.257 -0.980 0.000) 2.461 3.781 ( 5.111 1.763 0.000) 5.407 4.297 ( 0.039 13.559 0.000) 13.559 4.381 ( -4.309 12.836 0.000) 13.540 4.499 ( -9.685 1.705 0.000) 9.834 4.982 ( 13.907 -9.827 0.000) 17.029 5.134 ( 6.504 -3.917 0.000) 7.593 5.307 ( 2.702 -1.483 0.000) 3.082 5.831 ( 16.985 -0.334 0.000) 16.988 6.068 ( 2.445 -4.001 0.000) 4.689 6.311 ( -10.806 4.511 0.000) 11.710 7.084 ( 5.407 3.101 0.000) 6.233 7.156 ( 8.377 -20.629 -0.000) 22.265 7.553 ( 2.491 -38.865 0.000) 38.945 7.836 ( -10.459 -7.735 0.000) 13.009 8.120 ( 1.474 -4.156 -0.000) 4.410 8.178 ( 0.082 0.063 0.000) 0.103 9.341 ( 5.156 6.544 0.000) 8.332 9.887 ( -6.753 11.830 0.000) 13.622 10.212 ( 9.515 27.039 0.000) 28.664 10.466 ( 0.398 60.790 0.000) 60.792 10.825 ( 14.283 25.156 0.000) 28.928 11.585 ( 8.261 -13.991 0.000) 16.248 12.252 ( -7.298 -6.372 -0.000) 9.688 12.448 ( 33.644 16.939 0.000) 37.667 12.568 ( 20.729 11.980 0.000) 23.942 12.874 ( -15.848 -9.354 0.000) 18.403 15.271 ( 12.993 -1.277 0.000) 13.055 15.378 ( 8.398 -2.867 0.000) 8.873 16.564 ( -6.288 -12.689 0.000) 14.162 16.567 ( -6.466 -12.813 -0.000) 14.352 22.698 ( 12.697 12.510 0.000) 17.825 23.266 ( -5.084 10.914 0.000) 12.040 24.819 ( -3.895 6.257 0.000) 7.370 24.942 ( -7.668 -0.193 0.000) 7.670 ======================= Grid point 428 (78/84) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 2.885 -5.304 0.000) 6.038 2.287 ( -0.282 -2.806 0.000) 2.820 2.841 ( 6.797 -1.936 0.000) 7.068 2.892 ( 5.201 -11.910 0.000) 12.996 2.947 ( -0.447 -13.436 0.000) 13.444 2.987 ( -7.456 -2.050 -0.000) 7.732 3.709 ( 10.043 -0.478 0.000) 10.054 3.783 ( 0.179 -1.931 -0.000) 1.939 3.921 ( 10.927 7.284 0.000) 13.132 4.204 ( -12.666 6.912 0.000) 14.430 4.324 ( -1.341 12.053 -0.000) 12.128 4.326 ( -2.346 10.121 0.000) 10.389 5.215 ( 4.273 -8.010 0.000) 9.079 5.222 ( 2.162 -4.350 0.000) 4.858 5.461 ( 15.808 -2.344 0.000) 15.981 5.845 ( -18.725 -7.721 0.000) 20.255 6.136 ( 10.950 -0.959 0.000) 10.992 6.250 ( -0.771 3.970 0.000) 4.045 7.191 ( 5.397 1.494 0.000) 5.600 7.264 ( 0.524 -11.153 -0.000) 11.166 7.596 ( 1.475 -49.724 0.000) 49.746 7.651 ( -5.753 -34.544 0.000) 35.020 8.143 ( 0.874 1.580 -0.000) 1.806 8.164 ( -1.111 3.056 0.000) 3.251 9.493 ( 9.309 9.360 0.000) 13.201 9.702 ( -10.389 10.877 0.000) 15.041 10.367 ( 5.521 48.122 0.000) 48.438 10.445 ( -2.319 58.658 0.000) 58.704 11.171 ( 19.049 1.576 0.000) 19.114 11.553 ( -14.781 -13.049 0.000) 19.716 12.182 ( 10.446 -8.209 0.000) 13.285 12.514 ( -18.385 -10.167 0.000) 21.009 12.920 ( 12.108 19.816 0.000) 23.223 12.948 ( 9.350 19.824 0.000) 21.918 15.495 ( 7.223 -4.731 0.000) 8.634 15.525 ( 4.123 -4.974 0.000) 6.460 16.473 ( -2.397 -12.359 0.000) 12.589 16.473 ( -2.460 -12.396 -0.000) 12.637 22.929 ( 10.138 10.735 0.000) 14.766 23.121 ( -8.486 10.499 -0.000) 13.499 24.770 ( -0.369 6.682 0.000) 6.692 24.813 ( -4.491 4.130 0.000) 6.101 ======================= Grid point 450 (79/84) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( -1.834 -1.834 0.000) 2.593 2.327 ( 6.071 6.071 0.000) 8.585 2.503 ( 4.242 4.242 -0.000) 5.999 2.522 ( -1.236 -1.236 0.000) 1.748 2.743 ( -1.246 -1.246 0.000) 1.762 3.211 ( -5.092 -5.092 -0.000) 7.202 3.276 ( 12.456 12.456 0.000) 17.616 3.697 ( -0.098 -0.098 -0.000) 0.138 3.739 ( 4.409 4.409 0.000) 6.235 4.473 ( 7.183 7.183 0.000) 10.159 4.673 ( 0.968 0.968 -0.000) 1.369 4.680 ( -6.262 -6.262 0.000) 8.855 4.714 ( 8.817 8.817 0.000) 12.469 4.905 ( 3.333 3.333 0.000) 4.713 5.095 ( -2.516 -2.516 0.000) 3.558 5.697 ( 7.074 7.074 0.000) 10.004 6.004 ( 1.409 1.409 0.000) 1.992 6.484 ( -3.887 -3.887 0.000) 5.496 6.738 ( -11.307 -11.307 -0.000) 15.990 7.057 ( 4.570 4.570 0.000) 6.463 7.101 ( -16.939 -16.939 0.000) 23.956 7.946 ( -9.336 -9.336 0.000) 13.202 8.070 ( 3.099 3.099 0.000) 4.383 8.173 ( 1.428 1.428 0.000) 2.020 9.383 ( 6.950 6.950 0.000) 9.829 10.088 ( 5.383 5.383 -0.000) 7.613 10.125 ( 5.649 5.649 0.000) 7.989 11.213 ( 1.101 1.101 0.000) 1.556 11.509 ( 20.410 20.410 0.000) 28.864 11.561 ( 31.944 31.944 0.000) 45.175 11.909 ( 30.069 30.069 0.000) 42.525 11.956 ( 29.588 29.588 0.000) 41.844 12.477 ( -11.728 -11.728 0.000) 16.586 12.956 ( -11.375 -11.375 0.000) 16.087 15.114 ( 5.757 5.757 0.000) 8.141 15.254 ( 2.319 2.319 0.000) 3.279 16.495 ( -9.514 -9.514 0.000) 13.454 16.498 ( -9.756 -9.756 -0.000) 13.797 22.686 ( 11.959 11.959 0.000) 16.913 23.434 ( 1.411 1.411 -0.000) 1.996 24.945 ( 0.746 0.746 0.000) 1.055 25.028 ( -3.454 -3.454 0.000) 4.885 ======================= Grid point 452 (80/84) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 5.619 -5.086 0.000) 7.579 2.338 ( -3.102 4.848 0.000) 5.756 2.599 ( 6.720 -8.521 -0.000) 10.852 2.604 ( 4.747 -3.165 0.000) 5.705 2.739 ( 0.842 -3.507 0.000) 3.607 3.080 ( -7.263 -4.401 -0.000) 8.492 3.524 ( 10.214 5.089 0.000) 11.412 3.703 ( 0.620 -2.736 0.000) 2.805 3.875 ( 9.047 7.834 0.000) 11.968 4.480 ( -6.716 -0.649 0.000) 6.747 4.599 ( -0.999 10.854 -0.000) 10.900 4.615 ( -3.567 8.941 0.000) 9.626 4.900 ( 9.565 2.151 -0.000) 9.804 5.022 ( 5.243 -5.152 0.000) 7.350 5.150 ( 6.110 -9.916 0.000) 11.647 5.876 ( 11.163 1.677 -0.000) 11.288 5.922 ( -9.615 -9.426 0.000) 13.465 6.412 ( -2.767 3.459 0.000) 4.430 6.566 ( -4.848 -30.843 -0.000) 31.222 6.821 ( -10.776 -30.105 0.000) 31.975 7.134 ( 3.248 1.716 0.000) 3.674 7.694 ( -14.351 -7.104 -0.000) 16.013 8.143 ( 3.509 3.095 0.000) 4.679 8.203 ( 1.298 1.689 0.000) 2.130 9.547 ( 8.669 12.719 0.000) 15.393 10.135 ( -4.902 12.022 0.000) 12.983 10.287 ( 13.973 -3.513 0.000) 14.408 11.179 ( -2.325 -12.754 0.000) 12.964 11.629 ( -0.781 23.877 0.000) 23.890 11.815 ( 4.450 50.263 0.000) 50.459 12.208 ( -4.394 18.452 0.000) 18.968 12.586 ( -0.029 -4.001 0.000) 4.001 12.833 ( 22.035 9.173 0.000) 23.868 12.833 ( 34.767 11.866 -0.000) 36.736 15.254 ( 7.640 -0.239 0.000) 7.644 15.333 ( 4.995 -1.450 0.000) 5.201 16.333 ( -6.253 -9.859 0.000) 11.674 16.334 ( -6.177 -9.701 0.000) 11.500 22.899 ( 9.186 7.460 0.000) 11.834 23.384 ( -5.403 1.006 -0.000) 5.496 24.938 ( -1.157 4.840 0.000) 4.977 24.965 ( -2.718 1.985 0.000) 3.366 ======================= Grid point 454 (81/84) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 6.060 -3.467 0.000) 6.982 2.269 ( -3.715 0.187 0.000) 3.720 2.675 ( 2.018 -8.606 -0.000) 8.839 2.685 ( 1.191 -11.128 0.000) 11.192 2.805 ( 5.505 -1.801 0.000) 5.792 2.932 ( -6.791 -3.140 -0.000) 7.482 3.669 ( 4.073 -2.354 0.000) 4.704 3.710 ( -0.400 -3.891 0.000) 3.912 4.093 ( 11.257 8.579 0.000) 14.154 4.309 ( -9.473 3.397 0.000) 10.064 4.566 ( -1.073 10.463 -0.000) 10.518 4.570 ( -1.257 11.586 0.000) 11.654 5.063 ( 4.389 -5.025 -0.000) 6.672 5.088 ( 1.180 -6.602 0.000) 6.707 5.335 ( 12.952 -8.383 0.000) 15.429 5.646 ( -15.770 -10.674 0.000) 19.042 6.134 ( 12.545 -4.064 0.000) 13.187 6.334 ( -6.259 -0.969 0.000) 6.333 6.542 ( 2.315 -38.740 -0.000) 38.810 6.642 ( -6.928 -37.383 0.000) 38.019 7.219 ( 5.908 -0.319 0.000) 5.916 7.406 ( -12.370 -3.567 -0.000) 12.874 8.200 ( 1.876 2.816 -0.000) 3.384 8.219 ( 0.033 2.345 0.000) 2.345 9.741 ( 10.296 14.228 0.000) 17.562 9.961 ( -10.653 14.026 0.000) 17.613 10.633 ( 18.660 -8.039 0.000) 20.318 11.001 ( -15.379 -10.706 0.000) 18.739 11.700 ( 7.953 12.200 0.000) 14.563 11.834 ( -2.941 35.465 0.000) 35.587 12.189 ( 2.840 29.207 0.000) 29.345 12.343 ( -12.117 6.368 0.000) 13.688 13.306 ( 13.294 16.810 0.000) 21.432 13.325 ( 11.680 16.377 0.000) 20.115 15.397 ( 5.091 -4.658 0.000) 6.901 15.423 ( 2.548 -4.842 0.000) 5.472 16.244 ( -2.300 -9.863 -0.000) 10.128 16.244 ( -2.342 -9.811 0.000) 10.087 23.076 ( 8.272 4.058 0.000) 9.213 23.243 ( -7.828 1.896 -0.000) 8.055 24.914 ( -0.730 6.605 -0.000) 6.646 24.920 ( -1.411 5.584 0.000) 5.759 ======================= Grid point 478 (82/84) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 2.347 2.347 0.000) 3.320 2.385 ( -4.277 -4.277 0.000) 6.049 2.473 ( 0.124 0.124 0.000) 0.175 2.569 ( -1.132 -1.132 0.000) 1.601 2.723 ( 1.574 1.574 0.000) 2.226 2.974 ( -5.402 -5.402 -0.000) 7.639 3.596 ( 2.377 2.377 0.000) 3.362 3.662 ( -1.187 -1.187 -0.000) 1.679 4.071 ( 9.940 9.940 0.000) 14.057 4.413 ( -3.961 -3.961 0.000) 5.602 4.717 ( 1.192 1.192 0.000) 1.686 4.781 ( 3.725 3.725 0.000) 5.267 4.974 ( 0.593 0.593 -0.000) 0.839 5.002 ( -0.509 -0.509 0.000) 0.721 5.006 ( 5.245 5.245 0.000) 7.418 5.695 ( -12.327 -12.327 0.000) 17.432 5.841 ( -5.539 -5.539 0.000) 7.833 6.012 ( -21.233 -21.233 0.000) 30.029 6.387 ( -10.967 -10.967 0.000) 15.509 6.447 ( -0.358 -0.358 0.000) 0.507 7.160 ( 1.192 1.192 0.000) 1.686 7.517 ( -9.757 -9.757 -0.000) 13.798 8.205 ( 2.637 2.637 0.000) 3.729 8.239 ( 1.544 1.544 0.000) 2.183 9.825 ( 13.192 13.192 0.000) 18.656 10.274 ( 3.775 3.775 -0.000) 5.339 10.327 ( 4.261 4.261 0.000) 6.025 10.882 ( -11.804 -11.804 0.000) 16.693 11.625 ( -7.719 -7.719 0.000) 10.917 12.125 ( -12.458 -12.458 0.000) 17.618 12.966 ( 23.861 23.861 -0.000) 33.745 13.001 ( 21.782 21.782 0.000) 30.804 13.040 ( 23.629 23.629 0.000) 33.417 13.083 ( 23.806 23.806 0.000) 33.667 15.267 ( 1.560 1.560 0.000) 2.206 15.321 ( 0.273 0.273 0.000) 0.386 16.165 ( -6.511 -6.511 -0.000) 9.207 16.167 ( -6.503 -6.503 0.000) 9.197 23.023 ( 5.038 5.038 0.000) 7.125 23.340 ( -4.446 -4.446 -0.000) 6.288 25.002 ( 1.236 1.236 -0.000) 1.748 25.005 ( 1.726 1.726 0.000) 2.440 ======================= Grid point 480 (83/84) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 7.095 -1.546 0.000) 7.262 2.259 ( -6.645 -1.865 0.000) 6.902 2.500 ( 1.337 -6.484 0.000) 6.620 2.536 ( -2.043 -5.439 -0.000) 5.810 2.789 ( 4.128 0.444 0.000) 4.152 2.874 ( -4.265 -2.125 0.000) 4.765 3.632 ( 1.211 -1.101 0.000) 1.637 3.648 ( -0.485 -2.006 0.000) 2.063 4.242 ( 6.242 5.286 0.000) 8.180 4.337 ( -3.657 -0.352 0.000) 3.674 4.722 ( 0.470 4.222 0.000) 4.248 4.755 ( -2.723 5.268 -0.000) 5.930 5.004 ( 1.504 -0.775 -0.000) 1.692 5.020 ( 0.379 0.924 0.000) 0.999 5.190 ( 11.143 -4.661 0.000) 12.079 5.437 ( -12.490 -9.277 0.000) 15.558 5.708 ( -4.784 -28.075 -0.000) 28.479 5.720 ( -7.048 -31.449 0.000) 32.229 6.329 ( 2.604 -1.067 0.000) 2.815 6.405 ( -3.492 0.043 0.000) 3.492 7.204 ( 3.618 -0.846 0.000) 3.715 7.325 ( -8.132 -4.375 -0.000) 9.234 8.246 ( 1.347 1.628 0.000) 2.114 8.258 ( 0.237 1.397 0.000) 1.417 10.057 ( 9.877 15.990 0.000) 18.794 10.256 ( -8.957 13.775 -0.000) 16.431 10.458 ( 12.699 -6.905 0.000) 14.455 10.702 ( -9.198 -14.354 0.000) 17.049 11.578 ( 5.385 -11.051 0.000) 12.293 11.813 ( -15.319 -14.342 0.000) 20.985 13.119 ( 2.717 43.433 0.000) 43.518 13.121 ( 2.493 42.987 0.000) 43.060 13.597 ( 15.208 11.281 0.000) 18.935 13.610 ( 14.122 11.196 0.000) 18.022 15.311 ( 2.199 -3.549 0.000) 4.175 15.332 ( 0.226 -3.880 0.000) 3.887 16.070 ( -2.456 -6.950 -0.000) 7.371 16.072 ( -2.556 -6.952 0.000) 7.407 23.123 ( 4.975 1.120 0.000) 5.099 23.232 ( -5.565 -2.141 -0.000) 5.963 25.016 ( 0.300 3.342 0.000) 3.356 25.019 ( -0.008 3.451 0.000) 3.451 ======================= Grid point 506 (84/84) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 2.86e-04 2.86e-04 4.65e-08 4.65e-08 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 2.184 2.184 -0.000) 3.089 2.191 ( -4.076 -4.076 0.000) 5.764 2.425 ( -1.071 -1.071 0.000) 1.514 2.447 ( -2.990 -2.990 -0.000) 4.229 2.815 ( 1.680 1.680 0.000) 2.377 2.844 ( -1.147 -1.147 0.000) 1.622 3.621 ( -0.149 -0.149 0.000) 0.211 3.624 ( -0.524 -0.524 -0.000) 0.742 4.303 ( 1.100 1.100 0.000) 1.555 4.319 ( -0.918 -0.918 0.000) 1.299 4.758 ( 0.629 0.629 0.000) 0.889 4.778 ( -1.195 -1.195 -0.000) 1.689 5.047 ( 3.539 3.539 0.000) 5.004 5.086 ( 2.034 2.034 -0.000) 2.877 5.144 ( 1.391 1.391 0.000) 1.966 5.266 ( -11.531 -11.531 -0.000) 16.307 5.276 ( -6.743 -6.743 0.000) 9.537 5.289 ( -10.919 -10.919 0.000) 15.441 6.345 ( 1.718 1.718 0.000) 2.430 6.384 ( -1.800 -1.800 0.000) 2.546 7.199 ( 0.718 0.718 0.000) 1.015 7.241 ( -3.325 -3.325 -0.000) 4.702 8.269 ( 0.626 0.626 0.000) 0.885 8.274 ( 0.171 0.171 0.000) 0.242 10.356 ( 10.509 10.509 0.000) 14.862 10.388 ( 1.533 1.533 -0.000) 2.168 10.459 ( 1.839 1.839 0.000) 2.600 10.468 ( -6.109 -6.109 0.000) 8.639 11.411 ( -2.526 -2.526 -0.000) 3.573 11.524 ( -11.978 -11.978 0.000) 16.939 13.729 ( 10.861 10.861 -0.000) 15.359 13.745 ( 9.455 9.455 0.000) 13.372 13.773 ( 11.585 11.585 0.000) 16.384 13.796 ( 9.608 9.608 0.000) 13.588 15.262 ( -0.988 -0.988 0.000) 1.397 15.272 ( -1.833 -1.833 0.000) 2.592 15.967 ( -2.806 -2.806 -0.000) 3.968 15.967 ( -2.851 -2.851 0.000) 4.033 23.144 ( 1.252 1.252 0.000) 1.771 23.181 ( -2.370 -2.370 -0.000) 3.352 25.057 ( 0.928 0.928 0.000) 1.312 25.060 ( 0.736 0.736 0.000) 1.041 =================== 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 3/28392 10.0 952.621 952.621 1042.174 0.000 -0.000 0.000 3/28392 20.0 146.078 146.078 83.503 0.000 -0.000 0.000 3/28392 30.0 47.145 47.145 23.950 0.000 0.000 0.000 3/28392 40.0 24.206 24.206 11.671 0.000 0.000 0.000 3/28392 50.0 15.696 15.696 7.357 0.000 0.000 0.000 3/28392 60.0 11.605 11.605 5.328 0.000 0.000 0.000 3/28392 70.0 9.322 9.322 4.186 0.000 0.000 0.000 3/28392 80.0 7.921 7.921 3.462 0.000 0.000 0.000 3/28392 90.0 7.000 7.000 2.962 0.000 0.000 0.000 3/28392 100.0 6.357 6.357 2.596 0.000 0.000 0.000 3/28392 110.0 5.885 5.885 2.316 0.000 0.000 0.000 3/28392 120.0 5.520 5.520 2.095 0.000 0.000 0.000 3/28392 130.0 5.224 5.224 1.915 0.000 0.000 0.000 3/28392 140.0 4.977 4.977 1.766 0.000 0.000 0.000 3/28392 150.0 4.762 4.762 1.641 0.000 0.000 0.000 3/28392 160.0 4.572 4.572 1.534 0.000 0.000 0.000 3/28392 170.0 4.400 4.400 1.442 0.000 0.000 0.000 3/28392 180.0 4.243 4.243 1.361 0.000 0.000 0.000 3/28392 190.0 4.098 4.098 1.290 0.000 0.000 0.000 3/28392 200.0 3.963 3.963 1.227 0.000 0.000 0.000 3/28392 210.0 3.837 3.837 1.171 0.000 0.000 0.000 3/28392 220.0 3.719 3.719 1.121 0.000 0.000 0.000 3/28392 230.0 3.607 3.607 1.075 0.000 0.000 0.000 3/28392 240.0 3.502 3.502 1.033 0.000 0.000 0.000 3/28392 250.0 3.402 3.402 0.995 0.000 0.000 0.000 3/28392 260.0 3.307 3.307 0.960 0.000 0.000 0.000 3/28392 270.0 3.218 3.218 0.928 0.000 0.000 0.000 3/28392 280.0 3.132 3.132 0.898 0.000 0.000 0.000 3/28392 290.0 3.051 3.051 0.870 0.000 0.000 0.000 3/28392 300.0 2.973 2.973 0.844 0.000 0.000 0.000 3/28392 310.0 2.899 2.899 0.820 0.000 0.000 0.000 3/28392 320.0 2.829 2.829 0.797 0.000 0.000 0.000 3/28392 330.0 2.761 2.761 0.776 0.000 0.000 0.000 3/28392 340.0 2.696 2.696 0.755 0.000 0.000 0.000 3/28392 350.0 2.635 2.635 0.736 0.000 0.000 0.000 3/28392 360.0 2.575 2.575 0.718 0.000 0.000 0.000 3/28392 370.0 2.518 2.518 0.701 0.000 0.000 0.000 3/28392 380.0 2.464 2.464 0.684 0.000 0.000 0.000 3/28392 390.0 2.411 2.411 0.669 0.000 0.000 0.000 3/28392 400.0 2.361 2.361 0.654 0.000 0.000 0.000 3/28392 410.0 2.313 2.313 0.640 0.000 0.000 0.000 3/28392 420.0 2.266 2.266 0.626 0.000 0.000 0.000 3/28392 430.0 2.221 2.221 0.613 0.000 0.000 0.000 3/28392 440.0 2.178 2.178 0.601 0.000 0.000 0.000 3/28392 450.0 2.136 2.136 0.589 0.000 0.000 0.000 3/28392 460.0 2.096 2.096 0.577 0.000 0.000 0.000 3/28392 470.0 2.057 2.057 0.566 0.000 0.000 0.000 3/28392 480.0 2.020 2.020 0.555 0.000 0.000 0.000 3/28392 490.0 1.984 1.984 0.545 0.000 0.000 0.000 3/28392 500.0 1.949 1.949 0.535 0.000 0.000 0.000 3/28392 510.0 1.915 1.915 0.526 0.000 0.000 0.000 3/28392 520.0 1.882 1.882 0.517 0.000 0.000 0.000 3/28392 530.0 1.850 1.850 0.508 0.000 0.000 0.000 3/28392 540.0 1.820 1.820 0.499 0.000 0.000 0.000 3/28392 550.0 1.790 1.790 0.491 0.000 0.000 0.000 3/28392 560.0 1.761 1.761 0.483 0.000 0.000 0.000 3/28392 570.0 1.733 1.733 0.475 0.000 0.000 0.000 3/28392 580.0 1.706 1.706 0.467 0.000 0.000 0.000 3/28392 590.0 1.680 1.680 0.460 0.000 0.000 0.000 3/28392 600.0 1.654 1.654 0.453 0.000 0.000 0.000 3/28392 610.0 1.630 1.630 0.446 0.000 0.000 0.000 3/28392 620.0 1.605 1.605 0.440 0.000 0.000 0.000 3/28392 630.0 1.582 1.582 0.433 0.000 0.000 0.000 3/28392 640.0 1.559 1.559 0.427 0.000 0.000 0.000 3/28392 650.0 1.537 1.537 0.421 0.000 0.000 0.000 3/28392 660.0 1.516 1.516 0.415 0.000 0.000 0.000 3/28392 670.0 1.495 1.495 0.409 0.000 0.000 0.000 3/28392 680.0 1.474 1.474 0.403 0.000 0.000 0.000 3/28392 690.0 1.454 1.454 0.398 0.000 0.000 0.000 3/28392 700.0 1.435 1.435 0.393 0.000 0.000 0.000 3/28392 710.0 1.416 1.416 0.387 0.000 0.000 0.000 3/28392 720.0 1.398 1.398 0.382 0.000 0.000 0.000 3/28392 730.0 1.380 1.380 0.377 0.000 0.000 0.000 3/28392 740.0 1.362 1.362 0.373 0.000 0.000 0.000 3/28392 750.0 1.345 1.345 0.368 0.000 0.000 0.000 3/28392 760.0 1.329 1.329 0.363 0.000 0.000 0.000 3/28392 770.0 1.312 1.312 0.359 0.000 0.000 0.000 3/28392 780.0 1.296 1.296 0.354 0.000 0.000 0.000 3/28392 790.0 1.281 1.281 0.350 0.000 0.000 0.000 3/28392 800.0 1.266 1.266 0.346 0.000 0.000 0.000 3/28392 810.0 1.251 1.251 0.342 0.000 0.000 0.000 3/28392 820.0 1.237 1.237 0.338 0.000 0.000 0.000 3/28392 830.0 1.222 1.222 0.334 0.000 0.000 0.000 3/28392 840.0 1.209 1.209 0.330 0.000 0.000 0.000 3/28392 850.0 1.195 1.195 0.327 0.000 0.000 0.000 3/28392 860.0 1.182 1.182 0.323 0.000 0.000 0.000 3/28392 870.0 1.169 1.169 0.319 0.000 0.000 0.000 3/28392 880.0 1.156 1.156 0.316 0.000 0.000 0.000 3/28392 890.0 1.144 1.144 0.313 0.000 0.000 0.000 3/28392 900.0 1.132 1.132 0.309 0.000 0.000 0.000 3/28392 910.0 1.120 1.120 0.306 0.000 0.000 0.000 3/28392 920.0 1.108 1.108 0.303 0.000 0.000 0.000 3/28392 930.0 1.097 1.097 0.300 0.000 0.000 0.000 3/28392 940.0 1.085 1.085 0.297 0.000 0.000 0.000 3/28392 950.0 1.074 1.074 0.294 0.000 0.000 0.000 3/28392 960.0 1.064 1.064 0.291 0.000 0.000 0.000 3/28392 970.0 1.053 1.053 0.288 0.000 0.000 0.000 3/28392 980.0 1.043 1.043 0.285 0.000 0.000 0.000 3/28392 990.0 1.033 1.033 0.282 0.000 0.000 0.000 3/28392 1000.0 1.023 1.023 0.279 0.000 0.000 0.000 3/28392 Thermal conductivity related properties were written into "kappa-m13134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:48:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|