----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:50:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.710983900000000 7.000584305000000 3.397647529999999 b 3.710983900000000 -7.000584305000000 3.397647529999999 c 3.710983900000000 7.000584305000000 -3.397647529999999 Atomic positions (fractional): *1 I 0.35003404155847 0.34086069373121 0.69089473528967 126.904 2 I 0.85003404155847 0.15913930626879 0.00917334782726 126.904 3 I 0.14996595844153 0.84086069373121 0.99082665217274 126.904 4 I 0.64996595844153 0.65913930626879 0.30910526471033 126.904 *5 Ba 0.40520369393098 0.82460027210446 0.22980396603544 137.327 6 Ba 0.59479630606902 0.17539972789554 0.77019603396456 137.327 7 Ba 0.09479630606902 0.32460027210447 0.41939657817349 137.327 8 Ba 0.90520369393098 0.67539972789554 0.58060342182651 137.327 *9 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 10 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.421967800000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.001168610000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.795295059999998 Atomic positions (fractional): *1 I 0.34086069373121 0.35003404155847 0.00000000000000 126.904 > 1 2 I 0.65913930626879 0.35003404155847 0.50000000000000 126.904 > 2 3 I 0.84086069373121 0.14996595844153 0.00000000000000 126.904 > 3 4 I 0.15913930626879 0.14996595844153 0.50000000000000 126.904 > 4 5 I 0.84086069373121 0.85003404155847 0.50000000000000 126.904 > 1 6 I 0.15913930626879 0.85003404155847 0.00000000000000 126.904 > 2 7 I 0.34086069373121 0.64996595844153 0.50000000000000 126.904 > 3 8 I 0.65913930626879 0.64996595844153 0.00000000000000 126.904 > 4 *9 Ba 0.82460027210446 0.40520369393098 0.00000000000000 137.327 > 5 10 Ba 0.67539972789554 0.09479630606902 0.50000000000000 137.327 > 6 11 Ba 0.32460027210447 0.09479630606902 0.00000000000000 137.327 > 7 12 Ba 0.17539972789554 0.40520369393098 0.50000000000000 137.327 > 8 13 Ba 0.32460027210447 0.90520369393098 0.50000000000000 137.327 > 5 14 Ba 0.17539972789554 0.59479630606902 0.00000000000000 137.327 > 6 15 Ba 0.82460027210446 0.59479630606902 0.50000000000000 137.327 > 7 16 Ba 0.67539972789554 0.90520369393098 0.00000000000000 137.327 > 8 *17 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 9 18 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 10 19 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 9 20 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.843935600000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.001168610000001 0.000000000000000 c 0.000000000000000 0.000000000000000 20.385885179999995 Atomic positions (fractional): *1 I 0.17043034686560 0.35003404155847 0.00000000000000 126.904 > 1 2 I 0.67043034686560 0.35003404155847 0.00000000000000 126.904 > 1 3 I 0.17043034686560 0.35003404155847 0.33333333333333 126.904 > 1 4 I 0.67043034686560 0.35003404155847 0.33333333333333 126.904 > 1 5 I 0.17043034686560 0.35003404155847 0.66666666666667 126.904 > 1 6 I 0.67043034686560 0.35003404155847 0.66666666666667 126.904 > 1 7 I 0.32956965313440 0.35003404155847 0.16666666666667 126.904 > 2 8 I 0.82956965313440 0.35003404155847 0.16666666666667 126.904 > 2 9 I 0.32956965313440 0.35003404155847 0.50000000000000 126.904 > 2 10 I 0.82956965313440 0.35003404155847 0.50000000000000 126.904 > 2 11 I 0.32956965313440 0.35003404155847 0.83333333333333 126.904 > 2 12 I 0.82956965313440 0.35003404155847 0.83333333333333 126.904 > 2 13 I 0.42043034686560 0.14996595844153 0.00000000000000 126.904 > 3 14 I 0.92043034686560 0.14996595844153 0.00000000000000 126.904 > 3 15 I 0.42043034686560 0.14996595844153 0.33333333333333 126.904 > 3 16 I 0.92043034686560 0.14996595844153 0.33333333333333 126.904 > 3 17 I 0.42043034686560 0.14996595844153 0.66666666666667 126.904 > 3 18 I 0.92043034686560 0.14996595844153 0.66666666666667 126.904 > 3 19 I 0.07956965313440 0.14996595844153 0.16666666666667 126.904 > 4 20 I 0.57956965313440 0.14996595844153 0.16666666666667 126.904 > 4 21 I 0.07956965313440 0.14996595844153 0.50000000000000 126.904 > 4 22 I 0.57956965313440 0.14996595844153 0.50000000000000 126.904 > 4 23 I 0.07956965313440 0.14996595844153 0.83333333333333 126.904 > 4 24 I 0.57956965313440 0.14996595844153 0.83333333333333 126.904 > 4 25 I 0.42043034686560 0.85003404155847 0.16666666666667 126.904 > 1 26 I 0.92043034686560 0.85003404155847 0.16666666666667 126.904 > 1 27 I 0.42043034686560 0.85003404155847 0.50000000000000 126.904 > 1 28 I 0.92043034686560 0.85003404155847 0.50000000000000 126.904 > 1 29 I 0.42043034686560 0.85003404155847 0.83333333333333 126.904 > 1 30 I 0.92043034686560 0.85003404155847 0.83333333333333 126.904 > 1 31 I 0.07956965313440 0.85003404155847 0.00000000000000 126.904 > 2 32 I 0.57956965313440 0.85003404155847 0.00000000000000 126.904 > 2 33 I 0.07956965313440 0.85003404155847 0.33333333333333 126.904 > 2 34 I 0.57956965313440 0.85003404155847 0.33333333333333 126.904 > 2 35 I 0.07956965313440 0.85003404155847 0.66666666666667 126.904 > 2 36 I 0.57956965313440 0.85003404155847 0.66666666666667 126.904 > 2 37 I 0.17043034686560 0.64996595844153 0.16666666666667 126.904 > 3 38 I 0.67043034686560 0.64996595844153 0.16666666666667 126.904 > 3 39 I 0.17043034686560 0.64996595844153 0.50000000000000 126.904 > 3 40 I 0.67043034686560 0.64996595844153 0.50000000000000 126.904 > 3 41 I 0.17043034686560 0.64996595844153 0.83333333333333 126.904 > 3 42 I 0.67043034686560 0.64996595844153 0.83333333333333 126.904 > 3 43 I 0.32956965313440 0.64996595844153 0.00000000000000 126.904 > 4 44 I 0.82956965313440 0.64996595844153 0.00000000000000 126.904 > 4 45 I 0.32956965313440 0.64996595844153 0.33333333333333 126.904 > 4 46 I 0.82956965313440 0.64996595844153 0.33333333333333 126.904 > 4 47 I 0.32956965313440 0.64996595844153 0.66666666666667 126.904 > 4 48 I 0.82956965313440 0.64996595844153 0.66666666666667 126.904 > 4 *49 Ba 0.41230013605223 0.40520369393098 0.00000000000000 137.327 > 5 50 Ba 0.91230013605223 0.40520369393098 0.00000000000000 137.327 > 5 51 Ba 0.41230013605223 0.40520369393098 0.33333333333333 137.327 > 5 52 Ba 0.91230013605223 0.40520369393098 0.33333333333333 137.327 > 5 53 Ba 0.41230013605223 0.40520369393098 0.66666666666667 137.327 > 5 54 Ba 0.91230013605223 0.40520369393098 0.66666666666667 137.327 > 5 55 Ba 0.33769986394777 0.09479630606902 0.16666666666667 137.327 > 6 56 Ba 0.83769986394777 0.09479630606902 0.16666666666667 137.327 > 6 57 Ba 0.33769986394777 0.09479630606902 0.50000000000000 137.327 > 6 58 Ba 0.83769986394777 0.09479630606902 0.50000000000000 137.327 > 6 59 Ba 0.33769986394777 0.09479630606902 0.83333333333333 137.327 > 6 60 Ba 0.83769986394777 0.09479630606902 0.83333333333333 137.327 > 6 61 Ba 0.16230013605223 0.09479630606902 0.00000000000000 137.327 > 7 62 Ba 0.66230013605223 0.09479630606902 0.00000000000000 137.327 > 7 63 Ba 0.16230013605223 0.09479630606902 0.33333333333333 137.327 > 7 64 Ba 0.66230013605223 0.09479630606902 0.33333333333333 137.327 > 7 65 Ba 0.16230013605223 0.09479630606902 0.66666666666667 137.327 > 7 66 Ba 0.66230013605223 0.09479630606902 0.66666666666667 137.327 > 7 67 Ba 0.08769986394777 0.40520369393098 0.16666666666667 137.327 > 8 68 Ba 0.58769986394777 0.40520369393098 0.16666666666667 137.327 > 8 69 Ba 0.08769986394777 0.40520369393098 0.50000000000000 137.327 > 8 70 Ba 0.58769986394777 0.40520369393098 0.50000000000000 137.327 > 8 71 Ba 0.08769986394777 0.40520369393098 0.83333333333333 137.327 > 8 72 Ba 0.58769986394777 0.40520369393098 0.83333333333333 137.327 > 8 73 Ba 0.16230013605223 0.90520369393098 0.16666666666667 137.327 > 5 74 Ba 0.66230013605223 0.90520369393098 0.16666666666667 137.327 > 5 75 Ba 0.16230013605223 0.90520369393098 0.50000000000000 137.327 > 5 76 Ba 0.66230013605223 0.90520369393098 0.50000000000000 137.327 > 5 77 Ba 0.16230013605223 0.90520369393098 0.83333333333333 137.327 > 5 78 Ba 0.66230013605223 0.90520369393098 0.83333333333333 137.327 > 5 79 Ba 0.08769986394777 0.59479630606902 0.00000000000000 137.327 > 6 80 Ba 0.58769986394777 0.59479630606902 0.00000000000000 137.327 > 6 81 Ba 0.08769986394777 0.59479630606902 0.33333333333333 137.327 > 6 82 Ba 0.58769986394777 0.59479630606902 0.33333333333333 137.327 > 6 83 Ba 0.08769986394777 0.59479630606902 0.66666666666667 137.327 > 6 84 Ba 0.58769986394777 0.59479630606902 0.66666666666667 137.327 > 6 85 Ba 0.41230013605223 0.59479630606902 0.16666666666667 137.327 > 7 86 Ba 0.91230013605223 0.59479630606902 0.16666666666667 137.327 > 7 87 Ba 0.41230013605223 0.59479630606902 0.50000000000000 137.327 > 7 88 Ba 0.91230013605223 0.59479630606902 0.50000000000000 137.327 > 7 89 Ba 0.41230013605223 0.59479630606902 0.83333333333333 137.327 > 7 90 Ba 0.91230013605223 0.59479630606902 0.83333333333333 137.327 > 7 91 Ba 0.33769986394777 0.90520369393098 0.00000000000000 137.327 > 8 92 Ba 0.83769986394777 0.90520369393098 0.00000000000000 137.327 > 8 93 Ba 0.33769986394777 0.90520369393098 0.33333333333333 137.327 > 8 94 Ba 0.83769986394777 0.90520369393098 0.33333333333333 137.327 > 8 95 Ba 0.33769986394777 0.90520369393098 0.66666666666667 137.327 > 8 96 Ba 0.83769986394777 0.90520369393098 0.66666666666667 137.327 > 8 *97 O 0.25000000000000 0.00000000000000 0.08333333333333 15.999 > 9 98 O 0.75000000000000 0.00000000000000 0.08333333333333 15.999 > 9 99 O 0.25000000000000 0.00000000000000 0.41666666666667 15.999 > 9 100 O 0.75000000000000 0.00000000000000 0.41666666666667 15.999 > 9 101 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 9 102 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 9 103 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 10 104 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 10 105 O 0.25000000000000 0.00000000000000 0.58333333333333 15.999 > 10 106 O 0.75000000000000 0.00000000000000 0.58333333333333 15.999 > 10 107 O 0.25000000000000 0.00000000000000 0.91666666666667 15.999 > 10 108 O 0.75000000000000 0.00000000000000 0.91666666666667 15.999 > 10 109 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 9 110 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 9 111 O 0.00000000000000 0.50000000000000 0.58333333333333 15.999 > 9 112 O 0.50000000000000 0.50000000000000 0.58333333333333 15.999 > 9 113 O 0.00000000000000 0.50000000000000 0.91666666666667 15.999 > 9 114 O 0.50000000000000 0.50000000000000 0.91666666666667 15.999 > 9 115 O 0.00000000000000 0.50000000000000 0.08333333333333 15.999 > 10 116 O 0.50000000000000 0.50000000000000 0.08333333333333 15.999 > 10 117 O 0.00000000000000 0.50000000000000 0.41666666666667 15.999 > 10 118 O 0.50000000000000 0.50000000000000 0.41666666666667 15.999 > 10 119 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 10 120 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0735468 0.0000000 0.0000000 0.0000000 4.0844068 0.0000000 0.0000000 0.0000000 4.1710971 -------------------------- Born effective charges -------------------------- 1 I -1.2833417 0.0041634 0.0000000 -0.0399585 -1.4505309 0.0000000 0.0000000 0.0000000 -1.1875914 2 I -1.2833417 -0.0041634 0.0000000 0.0399585 -1.4505309 0.0000000 0.0000000 0.0000000 -1.1875914 3 I -1.2833417 -0.0041634 0.0000000 0.0399585 -1.4505309 0.0000000 0.0000000 0.0000000 -1.1875914 4 I -1.2833417 0.0041634 0.0000000 -0.0399585 -1.4505309 0.0000000 0.0000000 0.0000000 -1.1875914 5 Ba 2.5885612 0.5559681 0.0000000 0.5362409 2.6379673 0.0000000 0.0000000 0.0000000 2.8197030 6 Ba 2.5885612 0.5559681 0.0000000 0.5362409 2.6379673 0.0000000 0.0000000 0.0000000 2.8197030 7 Ba 2.5885612 -0.5559681 0.0000000 -0.5362409 2.6379673 0.0000000 0.0000000 0.0000000 2.8197030 8 Ba 2.5885612 -0.5559681 0.0000000 -0.5362409 2.6379673 0.0000000 0.0000000 0.0000000 2.8197030 9 O -2.6104389 0.0000000 0.0000000 0.0000000 -2.3748728 0.0000000 0.0000000 0.0000000 -3.2642231 10 O -2.6104389 0.0000000 0.0000000 0.0000000 -2.3748728 0.0000000 0.0000000 0.0000000 -3.2642231 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.794 Solver_block: 160 / 160 - Time: 0.512 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.321 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 6582/6582 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 784 Number of blocks in projector: 784 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 124 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 116 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 114 Use standard eigh solver. Tree of FC basis block matrices: - (784, 771), data: False |-- (114, 114), data: True |-- (116, 116), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (124, 121), data: True |-- (182, 178), data: True Max drift after symmetrization by symfc projector: 0.00000000 (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 2026-01-08 10:50:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:50:58]------------------------- 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): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.710983900000000 7.000584305000000 3.397647529999999 b 3.710983900000000 -7.000584305000000 3.397647529999999 c 3.710983900000000 7.000584305000000 -3.397647529999999 Atomic positions (fractional): 1 I 0.35003404155847 0.34086069373121 0.69089473528967 126.904 2 I 0.85003404155847 0.15913930626879 0.00917334782726 126.904 3 I 0.14996595844153 0.84086069373121 0.99082665217274 126.904 4 I 0.64996595844153 0.65913930626879 0.30910526471033 126.904 5 Ba 0.40520369393098 0.82460027210446 0.22980396603544 137.327 6 Ba 0.59479630606902 0.17539972789554 0.77019603396456 137.327 7 Ba 0.09479630606902 0.32460027210447 0.41939657817349 137.327 8 Ba 0.90520369393098 0.67539972789554 0.58060342182651 137.327 9 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 10 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.843935600000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.001168610000001 0.000000000000000 c 0.000000000000000 0.000000000000000 20.385885179999995 Atomic positions (fractional): 1 I 0.17043034686560 0.35003404155847 0.00000000000000 126.904 > 1 2 I 0.67043034686560 0.35003404155847 0.00000000000000 126.904 > 1 3 I 0.17043034686560 0.35003404155847 0.33333333333333 126.904 > 1 4 I 0.67043034686560 0.35003404155847 0.33333333333333 126.904 > 1 5 I 0.17043034686560 0.35003404155847 0.66666666666667 126.904 > 1 6 I 0.67043034686560 0.35003404155847 0.66666666666667 126.904 > 1 7 I 0.32956965313440 0.35003404155847 0.16666666666667 126.904 > 7 8 I 0.82956965313440 0.35003404155847 0.16666666666667 126.904 > 7 9 I 0.32956965313440 0.35003404155847 0.50000000000000 126.904 > 7 10 I 0.82956965313440 0.35003404155847 0.50000000000000 126.904 > 7 11 I 0.32956965313440 0.35003404155847 0.83333333333333 126.904 > 7 12 I 0.82956965313440 0.35003404155847 0.83333333333333 126.904 > 7 13 I 0.42043034686560 0.14996595844153 0.00000000000000 126.904 > 13 14 I 0.92043034686560 0.14996595844153 0.00000000000000 126.904 > 13 15 I 0.42043034686560 0.14996595844153 0.33333333333333 126.904 > 13 16 I 0.92043034686560 0.14996595844153 0.33333333333333 126.904 > 13 17 I 0.42043034686560 0.14996595844153 0.66666666666667 126.904 > 13 18 I 0.92043034686560 0.14996595844153 0.66666666666667 126.904 > 13 19 I 0.07956965313440 0.14996595844153 0.16666666666667 126.904 > 19 20 I 0.57956965313440 0.14996595844153 0.16666666666667 126.904 > 19 21 I 0.07956965313440 0.14996595844153 0.50000000000000 126.904 > 19 22 I 0.57956965313440 0.14996595844153 0.50000000000000 126.904 > 19 23 I 0.07956965313440 0.14996595844153 0.83333333333333 126.904 > 19 24 I 0.57956965313440 0.14996595844153 0.83333333333333 126.904 > 19 25 I 0.42043034686560 0.85003404155847 0.16666666666667 126.904 > 1 26 I 0.92043034686560 0.85003404155847 0.16666666666667 126.904 > 1 27 I 0.42043034686560 0.85003404155847 0.50000000000000 126.904 > 1 28 I 0.92043034686560 0.85003404155847 0.50000000000000 126.904 > 1 29 I 0.42043034686560 0.85003404155847 0.83333333333333 126.904 > 1 30 I 0.92043034686560 0.85003404155847 0.83333333333333 126.904 > 1 31 I 0.07956965313440 0.85003404155847 0.00000000000000 126.904 > 7 32 I 0.57956965313440 0.85003404155847 0.00000000000000 126.904 > 7 33 I 0.07956965313440 0.85003404155847 0.33333333333333 126.904 > 7 34 I 0.57956965313440 0.85003404155847 0.33333333333333 126.904 > 7 35 I 0.07956965313440 0.85003404155847 0.66666666666667 126.904 > 7 36 I 0.57956965313440 0.85003404155847 0.66666666666667 126.904 > 7 37 I 0.17043034686560 0.64996595844153 0.16666666666667 126.904 > 13 38 I 0.67043034686560 0.64996595844153 0.16666666666667 126.904 > 13 39 I 0.17043034686560 0.64996595844153 0.50000000000000 126.904 > 13 40 I 0.67043034686560 0.64996595844153 0.50000000000000 126.904 > 13 41 I 0.17043034686560 0.64996595844153 0.83333333333333 126.904 > 13 42 I 0.67043034686560 0.64996595844153 0.83333333333333 126.904 > 13 43 I 0.32956965313440 0.64996595844153 0.00000000000000 126.904 > 19 44 I 0.82956965313440 0.64996595844153 0.00000000000000 126.904 > 19 45 I 0.32956965313440 0.64996595844153 0.33333333333333 126.904 > 19 46 I 0.82956965313440 0.64996595844153 0.33333333333333 126.904 > 19 47 I 0.32956965313440 0.64996595844153 0.66666666666667 126.904 > 19 48 I 0.82956965313440 0.64996595844153 0.66666666666667 126.904 > 19 49 Ba 0.41230013605223 0.40520369393098 0.00000000000000 137.327 > 49 50 Ba 0.91230013605223 0.40520369393098 0.00000000000000 137.327 > 49 51 Ba 0.41230013605223 0.40520369393098 0.33333333333333 137.327 > 49 52 Ba 0.91230013605223 0.40520369393098 0.33333333333333 137.327 > 49 53 Ba 0.41230013605223 0.40520369393098 0.66666666666667 137.327 > 49 54 Ba 0.91230013605223 0.40520369393098 0.66666666666667 137.327 > 49 55 Ba 0.33769986394777 0.09479630606902 0.16666666666667 137.327 > 55 56 Ba 0.83769986394777 0.09479630606902 0.16666666666667 137.327 > 55 57 Ba 0.33769986394777 0.09479630606902 0.50000000000000 137.327 > 55 58 Ba 0.83769986394777 0.09479630606902 0.50000000000000 137.327 > 55 59 Ba 0.33769986394777 0.09479630606902 0.83333333333333 137.327 > 55 60 Ba 0.83769986394777 0.09479630606902 0.83333333333333 137.327 > 55 61 Ba 0.16230013605223 0.09479630606902 0.00000000000000 137.327 > 61 62 Ba 0.66230013605223 0.09479630606902 0.00000000000000 137.327 > 61 63 Ba 0.16230013605223 0.09479630606902 0.33333333333333 137.327 > 61 64 Ba 0.66230013605223 0.09479630606902 0.33333333333333 137.327 > 61 65 Ba 0.16230013605223 0.09479630606902 0.66666666666667 137.327 > 61 66 Ba 0.66230013605223 0.09479630606902 0.66666666666667 137.327 > 61 67 Ba 0.08769986394777 0.40520369393098 0.16666666666667 137.327 > 67 68 Ba 0.58769986394777 0.40520369393098 0.16666666666667 137.327 > 67 69 Ba 0.08769986394777 0.40520369393098 0.50000000000000 137.327 > 67 70 Ba 0.58769986394777 0.40520369393098 0.50000000000000 137.327 > 67 71 Ba 0.08769986394777 0.40520369393098 0.83333333333333 137.327 > 67 72 Ba 0.58769986394777 0.40520369393098 0.83333333333333 137.327 > 67 73 Ba 0.16230013605223 0.90520369393098 0.16666666666667 137.327 > 49 74 Ba 0.66230013605223 0.90520369393098 0.16666666666667 137.327 > 49 75 Ba 0.16230013605223 0.90520369393098 0.50000000000000 137.327 > 49 76 Ba 0.66230013605223 0.90520369393098 0.50000000000000 137.327 > 49 77 Ba 0.16230013605223 0.90520369393098 0.83333333333333 137.327 > 49 78 Ba 0.66230013605223 0.90520369393098 0.83333333333333 137.327 > 49 79 Ba 0.08769986394777 0.59479630606902 0.00000000000000 137.327 > 55 80 Ba 0.58769986394777 0.59479630606902 0.00000000000000 137.327 > 55 81 Ba 0.08769986394777 0.59479630606902 0.33333333333333 137.327 > 55 82 Ba 0.58769986394777 0.59479630606902 0.33333333333333 137.327 > 55 83 Ba 0.08769986394777 0.59479630606902 0.66666666666667 137.327 > 55 84 Ba 0.58769986394777 0.59479630606902 0.66666666666667 137.327 > 55 85 Ba 0.41230013605223 0.59479630606902 0.16666666666667 137.327 > 61 86 Ba 0.91230013605223 0.59479630606902 0.16666666666667 137.327 > 61 87 Ba 0.41230013605223 0.59479630606902 0.50000000000000 137.327 > 61 88 Ba 0.91230013605223 0.59479630606902 0.50000000000000 137.327 > 61 89 Ba 0.41230013605223 0.59479630606902 0.83333333333333 137.327 > 61 90 Ba 0.91230013605223 0.59479630606902 0.83333333333333 137.327 > 61 91 Ba 0.33769986394777 0.90520369393098 0.00000000000000 137.327 > 67 92 Ba 0.83769986394777 0.90520369393098 0.00000000000000 137.327 > 67 93 Ba 0.33769986394777 0.90520369393098 0.33333333333333 137.327 > 67 94 Ba 0.83769986394777 0.90520369393098 0.33333333333333 137.327 > 67 95 Ba 0.33769986394777 0.90520369393098 0.66666666666667 137.327 > 67 96 Ba 0.83769986394777 0.90520369393098 0.66666666666667 137.327 > 67 97 O 0.25000000000000 0.00000000000000 0.08333333333333 15.999 > 97 98 O 0.75000000000000 0.00000000000000 0.08333333333333 15.999 > 97 99 O 0.25000000000000 0.00000000000000 0.41666666666667 15.999 > 97 100 O 0.75000000000000 0.00000000000000 0.41666666666667 15.999 > 97 101 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 97 102 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 97 103 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 103 104 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 103 105 O 0.25000000000000 0.00000000000000 0.58333333333333 15.999 > 103 106 O 0.75000000000000 0.00000000000000 0.58333333333333 15.999 > 103 107 O 0.25000000000000 0.00000000000000 0.91666666666667 15.999 > 103 108 O 0.75000000000000 0.00000000000000 0.91666666666667 15.999 > 103 109 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 97 110 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 97 111 O 0.00000000000000 0.50000000000000 0.58333333333333 15.999 > 97 112 O 0.50000000000000 0.50000000000000 0.58333333333333 15.999 > 97 113 O 0.00000000000000 0.50000000000000 0.91666666666667 15.999 > 97 114 O 0.50000000000000 0.50000000000000 0.91666666666667 15.999 > 97 115 O 0.00000000000000 0.50000000000000 0.08333333333333 15.999 > 103 116 O 0.50000000000000 0.50000000000000 0.08333333333333 15.999 > 103 117 O 0.00000000000000 0.50000000000000 0.41666666666667 15.999 > 103 118 O 0.50000000000000 0.50000000000000 0.41666666666667 15.999 > 103 119 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 103 120 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0735468 0.0000000 0.0000000 0.0000000 4.0844068 0.0000000 0.0000000 0.0000000 4.1710971 -------------------------- Born effective charges -------------------------- 1 I -1.2833417 0.0041634 0.0000000 -0.0399585 -1.4505309 0.0000000 0.0000000 0.0000000 -1.1875914 2 I -1.2833417 -0.0041634 0.0000000 0.0399585 -1.4505309 0.0000000 0.0000000 0.0000000 -1.1875914 3 I -1.2833417 -0.0041634 0.0000000 0.0399585 -1.4505309 0.0000000 0.0000000 0.0000000 -1.1875914 4 I -1.2833417 0.0041634 0.0000000 -0.0399585 -1.4505309 0.0000000 0.0000000 0.0000000 -1.1875914 5 Ba 2.5885612 0.5559681 0.0000000 0.5362409 2.6379673 0.0000000 0.0000000 0.0000000 2.8197030 6 Ba 2.5885612 0.5559681 0.0000000 0.5362409 2.6379673 0.0000000 0.0000000 0.0000000 2.8197030 7 Ba 2.5885612 -0.5559681 0.0000000 -0.5362409 2.6379673 0.0000000 0.0000000 0.0000000 2.8197030 8 Ba 2.5885612 -0.5559681 0.0000000 -0.5362409 2.6379673 0.0000000 0.0000000 0.0000000 2.8197030 9 O -2.6104389 0.0000000 0.0000000 0.0000000 -2.3748728 0.0000000 0.0000000 0.0000000 -3.2642231 10 O -2.6104389 0.0000000 0.0000000 0.0000000 -2.3748728 0.0000000 0.0000000 0.0000000 -3.2642231 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:51:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:51:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Ibam (72) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.710983900000000 7.000584305000000 3.397647529999999 b 3.710983900000000 -7.000584305000000 3.397647529999999 c 3.710983900000000 7.000584305000000 -3.397647529999999 Atomic positions (fractional): 1 I 0.35003404155847 0.34086069373121 0.69089473528967 126.904 2 I 0.85003404155847 0.15913930626879 0.00917334782726 126.904 3 I 0.14996595844153 0.84086069373121 0.99082665217274 126.904 4 I 0.64996595844153 0.65913930626879 0.30910526471033 126.904 5 Ba 0.40520369393098 0.82460027210446 0.22980396603544 137.327 6 Ba 0.59479630606902 0.17539972789554 0.77019603396456 137.327 7 Ba 0.09479630606902 0.32460027210447 0.41939657817349 137.327 8 Ba 0.90520369393098 0.67539972789554 0.58060342182651 137.327 9 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 10 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.843935600000002 0.000000000000000 0.000000000000000 b 0.000000000000000 14.001168610000001 0.000000000000000 c 0.000000000000000 0.000000000000000 20.385885179999995 Atomic positions (fractional): 1 I 0.17043034686560 0.35003404155847 0.00000000000000 126.904 > 1 2 I 0.67043034686560 0.35003404155847 0.00000000000000 126.904 > 1 3 I 0.17043034686560 0.35003404155847 0.33333333333333 126.904 > 1 4 I 0.67043034686560 0.35003404155847 0.33333333333333 126.904 > 1 5 I 0.17043034686560 0.35003404155847 0.66666666666667 126.904 > 1 6 I 0.67043034686560 0.35003404155847 0.66666666666667 126.904 > 1 7 I 0.32956965313440 0.35003404155847 0.16666666666667 126.904 > 7 8 I 0.82956965313440 0.35003404155847 0.16666666666667 126.904 > 7 9 I 0.32956965313440 0.35003404155847 0.50000000000000 126.904 > 7 10 I 0.82956965313440 0.35003404155847 0.50000000000000 126.904 > 7 11 I 0.32956965313440 0.35003404155847 0.83333333333333 126.904 > 7 12 I 0.82956965313440 0.35003404155847 0.83333333333333 126.904 > 7 13 I 0.42043034686560 0.14996595844153 0.00000000000000 126.904 > 13 14 I 0.92043034686560 0.14996595844153 0.00000000000000 126.904 > 13 15 I 0.42043034686560 0.14996595844153 0.33333333333333 126.904 > 13 16 I 0.92043034686560 0.14996595844153 0.33333333333333 126.904 > 13 17 I 0.42043034686560 0.14996595844153 0.66666666666667 126.904 > 13 18 I 0.92043034686560 0.14996595844153 0.66666666666667 126.904 > 13 19 I 0.07956965313440 0.14996595844153 0.16666666666667 126.904 > 19 20 I 0.57956965313440 0.14996595844153 0.16666666666667 126.904 > 19 21 I 0.07956965313440 0.14996595844153 0.50000000000000 126.904 > 19 22 I 0.57956965313440 0.14996595844153 0.50000000000000 126.904 > 19 23 I 0.07956965313440 0.14996595844153 0.83333333333333 126.904 > 19 24 I 0.57956965313440 0.14996595844153 0.83333333333333 126.904 > 19 25 I 0.42043034686560 0.85003404155847 0.16666666666667 126.904 > 1 26 I 0.92043034686560 0.85003404155847 0.16666666666667 126.904 > 1 27 I 0.42043034686560 0.85003404155847 0.50000000000000 126.904 > 1 28 I 0.92043034686560 0.85003404155847 0.50000000000000 126.904 > 1 29 I 0.42043034686560 0.85003404155847 0.83333333333333 126.904 > 1 30 I 0.92043034686560 0.85003404155847 0.83333333333333 126.904 > 1 31 I 0.07956965313440 0.85003404155847 0.00000000000000 126.904 > 7 32 I 0.57956965313440 0.85003404155847 0.00000000000000 126.904 > 7 33 I 0.07956965313440 0.85003404155847 0.33333333333333 126.904 > 7 34 I 0.57956965313440 0.85003404155847 0.33333333333333 126.904 > 7 35 I 0.07956965313440 0.85003404155847 0.66666666666667 126.904 > 7 36 I 0.57956965313440 0.85003404155847 0.66666666666667 126.904 > 7 37 I 0.17043034686560 0.64996595844153 0.16666666666667 126.904 > 13 38 I 0.67043034686560 0.64996595844153 0.16666666666667 126.904 > 13 39 I 0.17043034686560 0.64996595844153 0.50000000000000 126.904 > 13 40 I 0.67043034686560 0.64996595844153 0.50000000000000 126.904 > 13 41 I 0.17043034686560 0.64996595844153 0.83333333333333 126.904 > 13 42 I 0.67043034686560 0.64996595844153 0.83333333333333 126.904 > 13 43 I 0.32956965313440 0.64996595844153 0.00000000000000 126.904 > 19 44 I 0.82956965313440 0.64996595844153 0.00000000000000 126.904 > 19 45 I 0.32956965313440 0.64996595844153 0.33333333333333 126.904 > 19 46 I 0.82956965313440 0.64996595844153 0.33333333333333 126.904 > 19 47 I 0.32956965313440 0.64996595844153 0.66666666666667 126.904 > 19 48 I 0.82956965313440 0.64996595844153 0.66666666666667 126.904 > 19 49 Ba 0.41230013605223 0.40520369393098 0.00000000000000 137.327 > 49 50 Ba 0.91230013605223 0.40520369393098 0.00000000000000 137.327 > 49 51 Ba 0.41230013605223 0.40520369393098 0.33333333333333 137.327 > 49 52 Ba 0.91230013605223 0.40520369393098 0.33333333333333 137.327 > 49 53 Ba 0.41230013605223 0.40520369393098 0.66666666666667 137.327 > 49 54 Ba 0.91230013605223 0.40520369393098 0.66666666666667 137.327 > 49 55 Ba 0.33769986394777 0.09479630606902 0.16666666666667 137.327 > 55 56 Ba 0.83769986394777 0.09479630606902 0.16666666666667 137.327 > 55 57 Ba 0.33769986394777 0.09479630606902 0.50000000000000 137.327 > 55 58 Ba 0.83769986394777 0.09479630606902 0.50000000000000 137.327 > 55 59 Ba 0.33769986394777 0.09479630606902 0.83333333333333 137.327 > 55 60 Ba 0.83769986394777 0.09479630606902 0.83333333333333 137.327 > 55 61 Ba 0.16230013605223 0.09479630606902 0.00000000000000 137.327 > 61 62 Ba 0.66230013605223 0.09479630606902 0.00000000000000 137.327 > 61 63 Ba 0.16230013605223 0.09479630606902 0.33333333333333 137.327 > 61 64 Ba 0.66230013605223 0.09479630606902 0.33333333333333 137.327 > 61 65 Ba 0.16230013605223 0.09479630606902 0.66666666666667 137.327 > 61 66 Ba 0.66230013605223 0.09479630606902 0.66666666666667 137.327 > 61 67 Ba 0.08769986394777 0.40520369393098 0.16666666666667 137.327 > 67 68 Ba 0.58769986394777 0.40520369393098 0.16666666666667 137.327 > 67 69 Ba 0.08769986394777 0.40520369393098 0.50000000000000 137.327 > 67 70 Ba 0.58769986394777 0.40520369393098 0.50000000000000 137.327 > 67 71 Ba 0.08769986394777 0.40520369393098 0.83333333333333 137.327 > 67 72 Ba 0.58769986394777 0.40520369393098 0.83333333333333 137.327 > 67 73 Ba 0.16230013605223 0.90520369393098 0.16666666666667 137.327 > 49 74 Ba 0.66230013605223 0.90520369393098 0.16666666666667 137.327 > 49 75 Ba 0.16230013605223 0.90520369393098 0.50000000000000 137.327 > 49 76 Ba 0.66230013605223 0.90520369393098 0.50000000000000 137.327 > 49 77 Ba 0.16230013605223 0.90520369393098 0.83333333333333 137.327 > 49 78 Ba 0.66230013605223 0.90520369393098 0.83333333333333 137.327 > 49 79 Ba 0.08769986394777 0.59479630606902 0.00000000000000 137.327 > 55 80 Ba 0.58769986394777 0.59479630606902 0.00000000000000 137.327 > 55 81 Ba 0.08769986394777 0.59479630606902 0.33333333333333 137.327 > 55 82 Ba 0.58769986394777 0.59479630606902 0.33333333333333 137.327 > 55 83 Ba 0.08769986394777 0.59479630606902 0.66666666666667 137.327 > 55 84 Ba 0.58769986394777 0.59479630606902 0.66666666666667 137.327 > 55 85 Ba 0.41230013605223 0.59479630606902 0.16666666666667 137.327 > 61 86 Ba 0.91230013605223 0.59479630606902 0.16666666666667 137.327 > 61 87 Ba 0.41230013605223 0.59479630606902 0.50000000000000 137.327 > 61 88 Ba 0.91230013605223 0.59479630606902 0.50000000000000 137.327 > 61 89 Ba 0.41230013605223 0.59479630606902 0.83333333333333 137.327 > 61 90 Ba 0.91230013605223 0.59479630606902 0.83333333333333 137.327 > 61 91 Ba 0.33769986394777 0.90520369393098 0.00000000000000 137.327 > 67 92 Ba 0.83769986394777 0.90520369393098 0.00000000000000 137.327 > 67 93 Ba 0.33769986394777 0.90520369393098 0.33333333333333 137.327 > 67 94 Ba 0.83769986394777 0.90520369393098 0.33333333333333 137.327 > 67 95 Ba 0.33769986394777 0.90520369393098 0.66666666666667 137.327 > 67 96 Ba 0.83769986394777 0.90520369393098 0.66666666666667 137.327 > 67 97 O 0.25000000000000 0.00000000000000 0.08333333333333 15.999 > 97 98 O 0.75000000000000 0.00000000000000 0.08333333333333 15.999 > 97 99 O 0.25000000000000 0.00000000000000 0.41666666666667 15.999 > 97 100 O 0.75000000000000 0.00000000000000 0.41666666666667 15.999 > 97 101 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 97 102 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 97 103 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 103 104 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 103 105 O 0.25000000000000 0.00000000000000 0.58333333333333 15.999 > 103 106 O 0.75000000000000 0.00000000000000 0.58333333333333 15.999 > 103 107 O 0.25000000000000 0.00000000000000 0.91666666666667 15.999 > 103 108 O 0.75000000000000 0.00000000000000 0.91666666666667 15.999 > 103 109 O 0.00000000000000 0.50000000000000 0.25000000000000 15.999 > 97 110 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 97 111 O 0.00000000000000 0.50000000000000 0.58333333333333 15.999 > 97 112 O 0.50000000000000 0.50000000000000 0.58333333333333 15.999 > 97 113 O 0.00000000000000 0.50000000000000 0.91666666666667 15.999 > 97 114 O 0.50000000000000 0.50000000000000 0.91666666666667 15.999 > 97 115 O 0.00000000000000 0.50000000000000 0.08333333333333 15.999 > 103 116 O 0.50000000000000 0.50000000000000 0.08333333333333 15.999 > 103 117 O 0.00000000000000 0.50000000000000 0.41666666666667 15.999 > 103 118 O 0.50000000000000 0.50000000000000 0.41666666666667 15.999 > 103 119 O 0.00000000000000 0.50000000000000 0.75000000000000 15.999 > 103 120 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0735468 0.0000000 0.0000000 0.0000000 4.0844068 0.0000000 0.0000000 0.0000000 4.1710971 -------------------------- Born effective charges -------------------------- 1 I -1.2833417 0.0041634 0.0000000 -0.0399585 -1.4505309 0.0000000 0.0000000 0.0000000 -1.1875914 2 I -1.2833417 -0.0041634 0.0000000 0.0399585 -1.4505309 0.0000000 0.0000000 0.0000000 -1.1875914 3 I -1.2833417 -0.0041634 0.0000000 0.0399585 -1.4505309 0.0000000 0.0000000 0.0000000 -1.1875914 4 I -1.2833417 0.0041634 0.0000000 -0.0399585 -1.4505309 0.0000000 0.0000000 0.0000000 -1.1875914 5 Ba 2.5885612 0.5559681 0.0000000 0.5362409 2.6379673 0.0000000 0.0000000 0.0000000 2.8197030 6 Ba 2.5885612 0.5559681 0.0000000 0.5362409 2.6379673 0.0000000 0.0000000 0.0000000 2.8197030 7 Ba 2.5885612 -0.5559681 0.0000000 -0.5362409 2.6379673 0.0000000 0.0000000 0.0000000 2.8197030 8 Ba 2.5885612 -0.5559681 0.0000000 -0.5362409 2.6379673 0.0000000 0.0000000 0.0000000 2.8197030 9 O -2.6104389 0.0000000 0.0000000 0.0000000 -2.3748728 0.0000000 0.0000000 0.0000000 -3.2642231 10 O -2.6104389 0.0000000 0.0000000 0.0000000 -2.3748728 0.0000000 0.0000000 0.0000000 -3.2642231 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (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 ... Generalized regular grid: [ 1 7 56 ] Grid generation matrix: [ 0 7 7 ] [ 4 0 4 ] [ 7 7 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 291, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/80) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.476 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.899 ( 0.000 0.000 0.000) 0.000 1.960 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.517 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 0.000) 0.000 2.622 ( 0.000 0.000 0.000) 0.000 2.704 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 7.952 ( 0.000 0.000 0.000) 0.000 9.150 ( 0.000 0.000 0.000) 0.000 9.840 ( 0.000 0.000 0.000) 0.000 10.164 ( 0.000 0.000 0.000) 0.000 11.945 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/80) ======================= q-point: (-0.14 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 8.552 -0.000 -10.460) 13.511 0.419 ( 8.074 -0.000 -11.978) 14.445 0.853 ( 12.377 -0.000 -25.701) 28.525 1.328 ( -6.561 0.000 -1.249) 6.678 1.393 ( -5.657 0.000 3.801) 6.815 1.488 ( -1.953 0.000 1.544) 2.490 1.499 ( 0.264 -0.000 -0.588) 0.644 1.564 ( -0.294 0.000 1.037) 1.078 1.792 ( -6.912 0.000 2.693) 7.418 1.849 ( 4.434 -0.000 -3.380) 5.576 1.947 ( 4.706 -0.000 8.152) 9.412 2.008 ( 0.806 -0.000 3.305) 3.402 2.024 ( 0.490 -0.000 0.436) 0.656 2.052 ( -3.648 0.000 -7.112) 7.992 2.173 ( 3.395 -0.000 1.722) 3.806 2.394 ( -0.516 0.000 7.007) 7.026 2.406 ( -0.681 0.000 2.010) 2.122 2.474 ( 0.600 -0.000 1.650) 1.756 2.627 ( 3.809 -0.000 7.420) 8.341 2.649 ( 0.426 -0.000 -7.543) 7.555 2.851 ( 0.879 -0.000 -10.132) 10.171 3.445 ( 1.646 -0.000 15.853) 15.938 4.109 ( 2.422 -0.000 -10.707) 10.977 4.548 ( 2.501 -0.000 2.175) 3.314 7.806 ( -0.328 0.000 -6.187) 6.196 7.993 ( 0.007 -0.000 -3.436) 3.436 9.637 ( -10.175 0.000 -16.711) 19.565 9.994 ( -6.407 0.000 7.683) 10.004 11.208 ( -13.304 0.000 -0.137) 13.305 11.848 ( -1.262 0.000 7.923) 8.023 ======================= Grid point 2 (3/80) ======================= q-point: (-0.29 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 8.453 -0.000 -9.704) 12.869 0.797 ( 7.094 -0.000 -9.436) 11.805 1.168 ( -6.642 0.000 -0.213) 6.645 1.273 ( -3.407 0.000 -0.679) 3.474 1.302 ( -8.151 0.000 2.735) 8.598 1.415 ( 1.179 -0.000 -4.792) 4.934 1.556 ( 1.269 -0.000 -2.834) 3.105 1.632 ( 4.627 -0.000 -5.714) 7.352 1.641 ( -4.365 0.000 -1.814) 4.727 1.888 ( -0.662 0.000 7.610) 7.638 1.941 ( 5.315 -0.000 0.195) 5.318 1.960 ( 2.589 -0.000 0.331) 2.610 2.052 ( -0.048 0.000 -0.276) 0.280 2.093 ( -1.907 0.000 -0.004) 1.907 2.195 ( 0.692 -0.000 -1.442) 1.599 2.255 ( -0.344 0.000 0.809) 0.880 2.338 ( -2.734 0.000 2.735) 3.867 2.458 ( 0.650 -0.000 1.354) 1.502 2.500 ( -1.645 0.000 4.782) 5.057 2.847 ( 2.660 -0.000 -8.077) 8.504 3.083 ( 1.192 -0.000 -8.140) 8.227 3.113 ( 0.935 -0.000 17.127) 17.153 4.373 ( 3.962 -0.000 -7.183) 8.203 4.554 ( 3.422 -0.000 2.752) 4.391 7.938 ( -1.013 0.000 -6.852) 6.927 8.062 ( -0.292 0.000 -2.445) 2.463 9.742 ( -3.183 0.000 4.903) 5.846 9.795 ( 4.793 -0.000 -0.917) 4.880 10.909 ( -21.238 0.000 -6.965) 22.351 11.576 ( -1.393 0.000 15.059) 15.123 ======================= Grid point 3 (4/80) ======================= q-point: (-0.43 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 2.181 -0.000 -2.858) 3.595 1.015 ( -1.018 0.000 -1.527) 1.835 1.113 ( -2.870 0.000 -0.056) 2.870 1.122 ( -0.285 0.000 0.755) 0.807 1.381 ( 3.014 -0.000 -9.470) 9.938 1.441 ( -0.837 0.000 -4.867) 4.938 1.605 ( -2.862 0.000 2.369) 3.716 1.633 ( 2.066 -0.000 5.364) 5.748 1.674 ( -1.854 0.000 2.545) 3.149 1.724 ( 1.339 -0.000 2.377) 2.728 1.959 ( 2.397 -0.000 4.800) 5.366 1.959 ( -4.225 0.000 -2.490) 4.904 2.069 ( 1.900 -0.000 -0.566) 1.982 2.149 ( 0.263 -0.000 1.439) 1.463 2.205 ( -0.404 0.000 0.643) 0.760 2.225 ( -0.526 0.000 -0.648) 0.834 2.410 ( -1.607 0.000 -8.794) 8.940 2.434 ( -0.024 0.000 1.402) 1.402 2.435 ( 1.169 -0.000 -6.238) 6.347 2.769 ( 0.210 0.000 16.167) 16.169 3.073 ( 3.881 -0.000 -5.578) 6.795 3.183 ( -1.687 0.000 -1.147) 2.040 4.528 ( 1.175 -0.000 -2.765) 3.004 4.560 ( 2.078 -0.000 1.947) 2.848 8.036 ( -1.090 0.000 -4.198) 4.337 8.075 ( 0.340 -0.000 0.970) 1.028 9.688 ( 0.110 -0.000 -1.783) 1.786 9.782 ( 3.663 -0.000 8.747) 9.483 10.866 ( -14.041 0.000 -22.211) 26.277 11.194 ( 2.469 -0.000 21.130) 21.274 ======================= Grid point 7 (5/80) ======================= q-point: (-0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 0.000 -15.326 -10.387) 18.514 0.705 ( 0.000 -2.120 -14.165) 14.323 1.310 ( 0.000 1.893 -5.311) 5.638 1.320 ( -0.000 10.585 -4.158) 11.372 1.353 ( 0.000 -2.608 -14.105) 14.344 1.447 ( -0.000 2.936 0.305) 2.952 1.521 ( -0.000 -2.599 4.384) 5.097 1.653 ( 0.000 -2.273 0.428) 2.312 1.729 ( -0.000 -2.435 7.478) 7.865 1.799 ( -0.000 -1.038 2.274) 2.500 1.807 ( 0.000 -0.825 0.360) 0.900 1.987 ( -0.000 0.687 0.800) 1.054 2.020 ( 0.000 1.097 -4.813) 4.936 2.115 ( -0.000 0.806 3.388) 3.483 2.223 ( 0.000 -3.398 1.697) 3.798 2.310 ( -0.000 4.759 -2.102) 5.203 2.324 ( -0.000 -0.271 1.653) 1.675 2.374 ( -0.000 2.559 -0.171) 2.564 2.492 ( -0.000 1.429 2.344) 2.746 2.898 ( 0.000 -7.888 -4.301) 8.984 2.984 ( 0.000 3.297 -5.553) 6.458 3.096 ( -0.000 -0.454 14.410) 14.417 4.253 ( 0.000 1.754 -7.253) 7.462 4.470 ( -0.000 -1.163 3.491) 3.679 7.946 ( 0.000 0.568 -6.631) 6.655 8.074 ( 0.000 -0.385 -3.204) 3.227 9.738 ( 0.000 -4.349 4.957) 6.595 9.879 ( -0.000 -3.070 7.843) 8.422 11.318 ( -0.000 18.412 -8.073) 20.104 11.685 ( -0.000 -5.588 12.960) 14.113 ======================= Grid point 8 (6/80) ======================= q-point: (-0.41 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -0.091 -6.174 -8.364) 10.397 1.002 ( 1.773 -3.746 -8.623) 9.567 1.228 ( -4.625 2.750 3.424) 6.378 1.281 ( -3.367 2.045 0.444) 3.965 1.405 ( -1.407 -3.777 -1.074) 4.172 1.502 ( -0.819 2.464 -2.887) 3.883 1.560 ( 1.374 0.758 3.456) 3.796 1.608 ( 0.875 -2.914 4.554) 5.477 1.661 ( 1.329 3.178 1.518) 3.764 1.769 ( -1.621 5.141 1.118) 5.505 1.937 ( 1.757 0.779 -6.718) 6.987 1.946 ( 0.169 -4.537 -1.212) 4.699 2.035 ( -1.192 -0.704 -1.574) 2.096 2.155 ( 1.723 0.765 -2.009) 2.755 2.193 ( -1.492 -2.318 0.140) 2.760 2.291 ( -0.244 -0.501 1.972) 2.050 2.330 ( 2.257 1.305 1.560) 3.038 2.386 ( 1.719 1.007 1.503) 2.496 2.502 ( -3.139 3.799 -8.816) 10.100 2.741 ( 0.863 -0.089 16.538) 16.560 2.984 ( 1.650 -5.746 -2.892) 6.641 3.150 ( 1.675 2.432 -3.252) 4.392 4.406 ( 2.907 1.409 -4.220) 5.315 4.426 ( 3.377 -1.146 3.550) 5.032 8.062 ( -0.433 0.750 -4.410) 4.494 8.092 ( -0.534 -0.724 1.197) 1.497 9.689 ( 0.648 -1.484 -0.208) 1.632 9.734 ( -0.503 -1.557 2.488) 2.978 11.326 ( -3.766 -7.181 18.127) 19.858 11.397 ( -11.579 11.013 -12.239) 20.129 ======================= Grid point 9 (7/80) ======================= q-point: ( 0.45 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 0.292 -1.309 5.033) 5.209 1.024 ( -2.348 0.739 2.021) 3.185 1.146 ( -3.107 -1.665 2.196) 4.153 1.165 ( -1.635 -1.907 -0.719) 2.612 1.430 ( 1.335 0.841 5.806) 6.016 1.504 ( -0.226 -2.337 7.328) 7.695 1.537 ( -0.562 -0.421 -4.347) 4.403 1.611 ( 2.093 -1.793 -6.700) 7.244 1.693 ( 0.349 6.658 -4.294) 7.930 1.756 ( -3.902 3.796 -5.217) 7.540 1.943 ( -1.437 -4.311 -1.167) 4.691 2.023 ( 0.686 0.655 2.726) 2.886 2.062 ( -0.632 1.637 -2.426) 2.994 2.107 ( -1.857 4.072 1.777) 4.815 2.213 ( 0.679 -4.006 -0.647) 4.114 2.266 ( 0.178 -2.932 0.652) 3.009 2.345 ( 2.359 1.952 1.219) 3.296 2.389 ( 1.806 0.494 0.482) 1.933 2.433 ( 0.063 0.096 12.787) 12.787 2.764 ( -0.000 0.565 -15.573) 15.583 3.070 ( 4.179 -3.291 1.252) 5.464 3.149 ( -0.385 1.447 4.449) 4.694 4.441 ( 5.058 -0.646 3.422) 6.141 4.531 ( 2.661 0.761 -2.456) 3.701 8.021 ( -0.305 -0.507 4.315) 4.355 8.104 ( -0.973 0.551 -0.678) 1.307 9.732 ( -2.584 2.350 -4.640) 5.807 9.834 ( 1.566 0.186 -11.668) 11.774 10.769 ( -6.301 -7.408 25.144) 26.959 11.469 ( -10.583 5.002 -15.730) 19.607 ======================= Grid point 10 (8/80) ======================= q-point: ( 0.30 -0.02 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 4.222 1.117 4.851) 6.527 0.902 ( 3.698 -2.154 4.235) 6.021 1.084 ( -5.687 1.768 2.669) 6.527 1.136 ( -0.692 2.310 -1.892) 3.065 1.285 ( -3.717 -3.011 6.036) 7.702 1.433 ( 2.763 -2.238 0.646) 3.614 1.508 ( -2.410 0.744 3.861) 4.612 1.619 ( -0.518 -0.185 5.694) 5.721 1.806 ( 0.022 -0.511 -4.025) 4.057 1.876 ( -2.149 -1.272 -4.634) 5.264 1.940 ( 2.243 1.693 3.925) 4.828 2.005 ( 0.814 0.533 -7.561) 7.624 2.033 ( -2.246 4.011 2.345) 5.161 2.141 ( 0.761 2.679 -2.748) 3.913 2.210 ( -0.616 -1.218 -0.354) 1.410 2.249 ( -1.348 -4.331 0.718) 4.593 2.277 ( 0.579 -1.756 -1.589) 2.439 2.392 ( 2.833 2.758 -0.557) 3.993 2.433 ( 0.801 0.592 -0.905) 1.346 2.938 ( -0.300 -0.679 8.520) 8.552 3.052 ( 2.437 -1.469 7.731) 8.238 3.136 ( -0.368 0.602 -15.828) 15.843 4.424 ( 2.692 -0.430 6.677) 7.212 4.615 ( 0.721 0.260 -2.486) 2.602 7.903 ( 0.117 -0.050 6.514) 6.516 8.064 ( -0.455 0.173 2.733) 2.776 9.765 ( -6.325 4.897 -5.800) 9.881 10.079 ( -2.121 -2.980 30.278) 30.498 10.266 ( 4.162 -2.631 -22.775) 23.301 11.645 ( -4.940 1.256 -14.379) 15.256 ======================= Grid point 12 (9/80) ======================= q-point: ( 0.16 -0.02 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -10.684 0.676 5.658) 12.109 0.951 ( -8.123 -3.517 3.826) 9.643 0.967 ( 8.488 2.761 2.996) 9.416 1.118 ( 3.158 4.482 0.916) 5.558 1.209 ( 0.944 -0.072 1.213) 1.539 1.338 ( 2.889 -2.946 4.056) 5.786 1.521 ( -0.104 -0.512 1.003) 1.131 1.526 ( 1.984 -1.866 0.456) 2.762 1.717 ( -4.537 -5.844 4.126) 8.471 1.876 ( 1.327 1.045 -1.100) 2.016 1.941 ( 0.694 1.468 0.993) 1.903 1.999 ( -1.592 5.068 -1.846) 5.624 2.135 ( -2.868 -1.064 0.032) 3.059 2.210 ( -2.727 -3.055 -4.725) 6.252 2.252 ( -0.270 -0.210 -9.176) 9.182 2.323 ( 3.110 1.159 -2.457) 4.129 2.357 ( 1.050 -0.006 -3.036) 3.212 2.451 ( 1.900 0.547 -1.327) 2.382 2.482 ( 1.954 4.794 -2.645) 5.814 2.722 ( -0.931 -1.088 9.165) 9.276 2.859 ( 0.770 -0.506 12.422) 12.456 3.514 ( -0.681 -0.331 -19.099) 19.114 4.230 ( -1.639 -0.513 12.665) 12.781 4.657 ( -1.512 -0.181 -2.056) 2.558 7.776 ( 0.519 0.145 5.463) 5.489 7.990 ( 0.092 0.044 3.417) 3.419 9.452 ( 1.440 -0.469 25.417) 25.462 9.796 ( -0.870 1.806 -4.148) 4.606 10.846 ( 5.996 -0.769 -18.807) 19.754 11.839 ( -0.726 -0.904 -8.299) 8.379 ======================= Grid point 13 (10/80) ======================= q-point: ( 0.02 -0.02 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -10.277 -2.901 0.000) 10.679 0.644 ( -14.070 -2.053 0.000) 14.219 0.964 ( -14.268 -7.486 0.000) 16.113 1.104 ( 4.457 6.849 -0.000) 8.171 1.233 ( 9.245 2.652 -0.000) 9.618 1.420 ( 3.651 0.019 -0.000) 3.651 1.494 ( -1.043 1.192 -0.000) 1.584 1.638 ( 9.520 0.759 -0.000) 9.551 1.672 ( 0.870 -9.066 0.000) 9.107 1.885 ( 0.439 -0.315 0.000) 0.540 1.954 ( -1.065 2.789 -0.000) 2.986 2.016 ( 1.382 -1.053 0.000) 1.738 2.026 ( -4.500 -0.464 0.000) 4.524 2.244 ( -4.453 0.103 0.000) 4.454 2.332 ( -1.787 3.116 -0.000) 3.592 2.356 ( -6.593 3.820 0.000) 7.619 2.391 ( 0.936 1.459 -0.000) 1.733 2.554 ( -0.890 -0.132 0.000) 0.900 2.606 ( 0.693 -0.040 -0.000) 0.694 2.628 ( 4.798 4.366 -0.000) 6.487 2.647 ( 6.707 -4.062 -0.000) 7.841 3.809 ( -5.874 -1.200 0.000) 5.995 3.919 ( 0.072 0.278 -0.000) 0.287 4.638 ( -2.834 -0.630 0.000) 2.903 7.721 ( 0.532 -0.056 -0.000) 0.535 7.950 ( -0.027 0.291 -0.000) 0.292 9.148 ( 0.057 0.031 -0.000) 0.064 9.935 ( 8.061 -3.062 -0.000) 8.623 11.155 ( 4.223 2.520 -0.000) 4.917 11.936 ( 1.310 -2.346 0.000) 2.687 ======================= Grid point 14 (11/80) ======================= q-point: (-0.13 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( -0.939 -4.994 -12.220) 13.235 0.574 ( -6.899 -12.442 -9.667) 17.201 0.915 ( -12.277 -7.212 -21.707) 25.961 1.191 ( 2.933 11.744 -3.012) 12.474 1.372 ( 6.053 1.723 3.855) 7.381 1.423 ( 2.833 1.933 1.824) 3.885 1.544 ( 1.388 -0.480 -0.899) 1.722 1.683 ( 0.990 -7.888 0.255) 7.954 1.798 ( 4.340 -2.008 1.560) 5.030 1.858 ( -1.303 5.433 4.668) 7.280 1.886 ( -3.108 -1.302 0.977) 3.508 1.982 ( 1.061 2.228 -1.714) 3.005 2.035 ( -2.587 -1.694 4.987) 5.868 2.101 ( 0.137 -2.881 -4.570) 5.404 2.166 ( -2.893 0.676 1.487) 3.322 2.319 ( -4.087 4.821 -1.688) 6.542 2.388 ( 0.310 1.941 1.254) 2.332 2.456 ( -0.046 0.279 7.714) 7.719 2.559 ( -0.720 1.904 1.039) 2.285 2.772 ( 4.241 -2.009 -2.901) 5.517 2.875 ( -0.100 -2.639 -6.250) 6.785 3.445 ( -2.209 0.180 16.088) 16.240 4.103 ( -2.942 0.774 -10.322) 10.761 4.557 ( -2.405 -0.963 2.257) 3.436 7.803 ( 0.380 0.286 -5.981) 6.000 7.993 ( 0.027 0.146 -3.657) 3.660 9.616 ( 9.269 3.099 -23.135) 25.115 9.961 ( 0.491 0.191 5.815) 5.839 11.126 ( 9.249 6.759 6.453) 13.148 11.884 ( 1.666 -3.808 7.561) 8.628 ======================= Grid point 15 (12/80) ======================= q-point: ( 0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( -0.000 -0.378 9.974) 9.981 1.079 ( -0.000 8.959 3.646) 9.673 1.213 ( 0.000 -6.785 1.270) 6.902 1.249 ( 0.000 0.760 -2.116) 2.248 1.434 ( 0.000 -5.155 6.121) 8.003 1.467 ( -0.000 0.909 0.248) 0.942 1.564 ( -0.000 3.741 -3.819) 5.346 1.596 ( 0.000 -1.841 -6.190) 6.458 1.661 ( 0.000 -6.481 -2.486) 6.941 1.714 ( -0.000 7.916 -4.926) 9.323 1.919 ( -0.000 1.024 8.955) 9.013 2.026 ( -0.000 2.741 -2.202) 3.517 2.083 ( 0.000 -3.032 3.734) 4.810 2.112 ( -0.000 3.399 1.004) 3.544 2.253 ( -0.000 1.545 -0.215) 1.560 2.263 ( 0.000 -2.014 -0.494) 2.074 2.317 ( -0.000 1.324 -0.219) 1.342 2.333 ( 0.000 -2.824 -2.400) 3.706 2.464 ( -0.000 -3.208 9.264) 9.804 2.740 ( 0.000 1.023 -15.218) 15.253 3.058 ( 0.000 -5.033 3.413) 6.081 3.083 ( -0.000 5.499 1.400) 5.674 4.336 ( -0.000 -2.460 4.806) 5.399 4.424 ( 0.000 2.104 -3.707) 4.263 8.050 ( -0.000 -1.032 4.612) 4.726 8.113 ( -0.000 0.793 -0.897) 1.197 9.728 ( -0.000 2.997 -2.489) 3.895 9.776 ( 0.000 2.659 -7.564) 8.018 11.233 ( 0.000 -17.524 15.948) 23.695 11.549 ( -0.000 11.368 -13.868) 17.932 ======================= Grid point 16 (13/80) ======================= q-point: ( 0.32 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -2.336 3.267 12.610) 13.234 0.975 ( 2.630 8.342 7.976) 11.837 1.109 ( -1.568 -6.849 5.800) 9.111 1.263 ( -2.548 -1.652 -1.599) 3.432 1.315 ( -3.109 -2.552 2.590) 4.784 1.479 ( 0.185 2.894 5.905) 6.579 1.540 ( 2.762 1.296 2.754) 4.111 1.667 ( 0.658 -0.865 -2.683) 2.895 1.751 ( -1.414 -2.299 2.974) 4.016 1.830 ( 3.250 0.367 -6.463) 7.244 1.868 ( 0.014 5.720 -7.010) 9.047 1.962 ( -2.771 2.558 2.306) 4.420 2.039 ( 0.556 1.685 1.616) 2.400 2.122 ( 0.299 -0.958 -1.432) 1.749 2.232 ( 0.019 1.312 2.512) 2.834 2.291 ( 1.396 -0.897 0.092) 1.662 2.316 ( -0.800 -1.855 0.430) 2.065 2.350 ( 0.935 -0.374 -1.698) 1.974 2.424 ( -1.345 -4.265 -4.886) 6.624 2.922 ( 0.311 -0.688 6.111) 6.157 3.015 ( 1.276 -0.300 5.881) 6.025 3.109 ( 0.741 0.661 -14.535) 14.569 4.259 ( 4.314 -1.919 6.915) 8.374 4.520 ( 2.224 1.436 -3.109) 4.084 7.929 ( -0.426 -0.861 6.326) 6.398 8.076 ( -0.244 0.117 3.581) 3.591 9.848 ( 0.766 6.180 -7.100) 9.444 9.921 ( -3.008 5.193 -0.706) 6.042 10.843 ( -9.952 -18.811 6.104) 22.139 11.774 ( -3.719 7.048 -11.706) 14.161 ======================= Grid point 17 (14/80) ======================= q-point: ( 0.18 -0.04 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 7.773 5.092 5.335) 10.715 0.830 ( 4.474 -0.466 8.450) 9.573 0.985 ( 1.980 -3.234 7.870) 8.736 1.186 ( -6.633 -0.857 1.598) 6.877 1.221 ( 0.075 2.421 2.134) 3.228 1.415 ( 0.881 2.882 -0.117) 3.016 1.515 ( -0.445 -0.717 2.798) 2.922 1.627 ( -6.247 0.172 -0.674) 6.286 1.726 ( 0.998 -5.192 -0.763) 5.342 1.878 ( -0.020 4.173 2.440) 4.834 1.949 ( -1.914 2.824 0.104) 3.414 1.976 ( 0.254 2.196 -4.104) 4.661 2.114 ( 2.349 1.740 -2.805) 4.052 2.206 ( 3.045 3.025 0.130) 4.295 2.210 ( 3.225 -0.792 -7.126) 7.862 2.319 ( 1.381 -2.089 0.707) 2.602 2.340 ( 0.291 -2.172 -1.166) 2.482 2.421 ( -2.426 -4.133 -5.280) 7.131 2.488 ( -2.013 -1.283 -4.349) 4.961 2.729 ( -0.618 0.150 9.753) 9.774 2.861 ( -0.234 -1.590 10.193) 10.319 3.486 ( 2.255 -0.457 -17.842) 17.989 4.164 ( 4.540 -0.999 11.646) 12.540 4.626 ( 2.432 0.849 -2.217) 3.399 7.785 ( -0.743 -0.252 5.398) 5.454 7.989 ( 0.081 -0.247 3.819) 3.828 9.473 ( -2.146 -1.802 26.121) 26.271 9.976 ( -8.537 9.755 -7.466) 14.959 10.866 ( -4.290 -7.888 -16.428) 18.722 11.909 ( -3.306 3.737 -7.471) 8.984 ======================= Grid point 18 (15/80) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 10.305 4.133 -0.000) 11.103 0.866 ( -7.554 -4.403 0.000) 8.744 0.895 ( 7.075 1.200 -0.000) 7.176 1.044 ( 0.292 -3.757 0.000) 3.768 1.165 ( -3.773 2.757 -0.000) 4.673 1.460 ( -5.731 -0.666 0.000) 5.769 1.495 ( 0.754 -0.638 0.000) 0.988 1.530 ( 3.891 3.116 -0.000) 4.985 1.756 ( 1.019 -0.694 0.000) 1.233 1.815 ( -2.597 -0.959 0.000) 2.769 1.927 ( -0.435 1.808 -0.000) 1.860 2.009 ( -0.962 0.531 0.000) 1.099 2.179 ( 3.567 4.106 -0.000) 5.439 2.302 ( 1.725 -0.084 -0.000) 1.727 2.303 ( -1.096 -2.047 0.000) 2.322 2.344 ( -0.745 -0.124 0.000) 0.756 2.392 ( -2.964 -4.649 0.000) 5.514 2.435 ( 2.500 -0.253 -0.000) 2.513 2.569 ( 0.334 0.083 -0.000) 0.344 2.595 ( -0.365 0.037 0.000) 0.367 2.642 ( -0.740 0.230 0.000) 0.775 3.910 ( 3.090 -0.430 -0.000) 3.120 3.914 ( 0.042 -0.144 0.000) 0.150 4.686 ( 1.004 0.260 -0.000) 1.037 7.714 ( -0.262 0.038 0.000) 0.265 7.947 ( 0.109 -0.156 0.000) 0.190 9.146 ( -0.016 -0.016 0.000) 0.022 9.865 ( -6.950 4.868 -0.000) 8.486 11.055 ( 0.415 -3.500 0.000) 3.524 11.946 ( -1.295 1.216 -0.000) 1.776 ======================= Grid point 19 (16/80) ======================= q-point: (-0.11 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -10.036 -3.109 -4.322) 11.360 0.894 ( 3.421 4.812 -2.529) 6.423 0.984 ( -1.955 0.099 -5.049) 5.415 1.087 ( 3.438 -2.046 -1.552) 4.291 1.222 ( -1.867 -0.938 -6.635) 6.957 1.354 ( 6.384 1.564 1.938) 6.852 1.520 ( -0.626 0.011 -2.179) 2.267 1.582 ( -0.500 -0.667 0.618) 1.038 1.766 ( -2.570 0.283 -1.972) 3.252 1.871 ( 1.214 -1.206 -4.437) 4.755 1.916 ( 0.921 -0.723 0.519) 1.281 1.966 ( 0.642 -0.826 3.552) 3.703 2.157 ( -1.736 -1.246 3.381) 4.000 2.249 ( -1.247 0.004 7.860) 7.958 2.258 ( -1.370 -1.119 3.550) 3.966 2.299 ( 2.030 1.264 1.616) 2.886 2.358 ( -0.313 -0.184 0.631) 0.728 2.388 ( 0.187 4.696 1.321) 4.882 2.455 ( 1.198 -0.845 4.049) 4.306 2.734 ( -0.530 -0.154 -9.832) 9.847 2.861 ( -0.043 0.527 -11.740) 11.752 3.516 ( -0.797 0.111 19.261) 19.278 4.233 ( -2.134 0.303 -12.484) 12.668 4.661 ( -1.056 -0.268 2.088) 2.355 7.773 ( 0.362 0.095 -5.249) 5.263 7.989 ( 0.005 0.057 -3.522) 3.523 9.452 ( 0.339 0.656 -26.009) 26.019 9.810 ( 5.890 -4.255 4.636) 8.619 10.828 ( 0.563 3.251 19.839) 20.111 11.860 ( 1.481 -1.341 8.083) 8.326 ======================= Grid point 20 (17/80) ======================= q-point: (-0.25 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -3.519 -2.524 -10.276) 11.152 0.993 ( 1.050 3.402 -6.042) 7.013 1.103 ( -0.754 -2.934 -3.934) 4.966 1.177 ( 5.060 1.038 -0.498) 5.190 1.276 ( 1.502 -0.733 -1.801) 2.457 1.488 ( -0.638 2.144 -1.389) 2.633 1.551 ( 2.162 -2.222 0.220) 3.108 1.637 ( 2.291 -0.457 -2.517) 3.434 1.783 ( -4.161 2.326 -6.934) 8.415 1.863 ( 0.349 -3.984 6.826) 7.912 1.904 ( -2.244 1.468 1.471) 3.059 1.920 ( 0.098 -4.085 3.012) 5.077 2.040 ( 0.425 -0.940 -0.844) 1.333 2.120 ( 0.260 1.442 2.493) 2.892 2.243 ( -0.500 -2.713 -2.637) 3.816 2.281 ( 1.716 1.275 2.049) 2.961 2.322 ( -0.762 0.244 1.438) 1.645 2.351 ( 0.298 3.056 0.989) 3.226 2.423 ( -0.690 2.348 2.189) 3.283 2.928 ( -0.572 -1.138 -8.219) 8.317 3.049 ( -1.859 2.318 -7.084) 7.682 3.122 ( -0.488 -0.823 16.078) 16.106 4.356 ( -5.089 0.994 -6.696) 8.469 4.571 ( -2.675 -0.834 2.774) 3.943 7.918 ( 0.713 0.742 -6.437) 6.519 8.069 ( 0.469 -0.262 -2.997) 3.045 9.791 ( 5.609 -5.081 7.305) 10.519 9.939 ( -4.702 -4.757 -6.696) 9.465 10.607 ( 13.442 13.777 -1.554) 19.311 11.687 ( 4.689 -4.861 13.409) 15.014 ======================= Grid point 21 (18/80) ======================= q-point: (-0.39 -0.04 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 3.057 -1.810 -9.802) 10.426 1.073 ( 1.710 -1.562 0.648) 2.405 1.200 ( 0.711 0.100 -3.004) 3.089 1.238 ( 1.441 1.418 0.849) 2.193 1.407 ( 1.041 2.422 -8.040) 8.461 1.500 ( -1.635 -0.860 -1.769) 2.558 1.557 ( 0.701 -1.580 3.255) 3.685 1.615 ( -1.557 2.041 5.800) 6.343 1.650 ( 0.494 4.364 4.522) 6.304 1.704 ( 0.788 -5.770 6.445) 8.686 1.943 ( -1.988 -0.931 -7.477) 7.793 2.031 ( -0.252 -2.517 2.095) 3.285 2.048 ( 2.597 -1.647 -4.900) 5.785 2.112 ( 0.638 2.063 0.635) 2.251 2.246 ( -0.174 -2.151 -0.682) 2.264 2.276 ( -0.522 1.656 1.648) 2.393 2.332 ( -1.158 -1.048 0.117) 1.566 2.348 ( -1.447 3.456 1.870) 4.188 2.446 ( 1.328 1.821 -11.155) 11.381 2.746 ( -0.518 -0.665 15.716) 15.739 3.073 ( -1.267 0.343 -3.694) 3.920 3.098 ( -1.665 -0.720 -1.563) 2.394 4.375 ( -3.639 1.950 -4.319) 5.975 4.452 ( -2.737 -1.706 3.339) 4.642 8.045 ( 0.483 1.037 -4.507) 4.650 8.107 ( 0.629 -0.813 0.949) 1.398 9.724 ( 0.720 -2.382 2.519) 3.541 9.775 ( -0.448 -2.785 7.194) 7.727 11.146 ( 8.545 15.579 -17.347) 24.832 11.490 ( 5.712 -10.172 15.064) 19.053 ======================= Grid point 22 (19/80) ======================= q-point: ( 0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( -0.000 4.293 14.478) 15.101 0.492 ( -0.000 18.817 6.908) 20.045 0.765 ( -0.000 7.672 28.003) 29.035 1.218 ( 0.000 -13.092 4.124) 13.726 1.417 ( 0.000 -1.412 -4.463) 4.681 1.484 ( 0.000 -2.163 -1.888) 2.871 1.575 ( -0.000 0.322 -0.287) 0.431 1.655 ( -0.000 7.392 0.257) 7.396 1.802 ( -0.000 1.349 -0.508) 1.441 1.852 ( 0.000 -1.444 -4.094) 4.341 1.881 ( -0.000 3.088 -3.289) 4.512 1.997 ( 0.000 -2.119 -0.263) 2.135 2.000 ( 0.000 -0.100 -3.793) 3.794 2.121 ( -0.000 -0.186 1.886) 1.895 2.192 ( 0.000 -7.630 9.035) 11.826 2.207 ( -0.000 2.473 3.015) 3.899 2.390 ( 0.000 -2.176 -1.043) 2.413 2.457 ( 0.000 0.145 -9.275) 9.276 2.546 ( 0.000 0.070 -0.822) 0.825 2.827 ( -0.000 -2.007 7.735) 7.991 2.869 ( -0.000 9.935 -5.248) 11.236 3.418 ( 0.000 -0.983 -14.404) 14.437 4.072 ( -0.000 -1.318 9.611) 9.701 4.532 ( 0.000 1.080 -2.281) 2.524 7.805 ( -0.000 -0.154 5.941) 5.943 7.993 ( -0.000 -0.156 3.688) 3.691 9.837 ( 0.000 -17.070 20.694) 26.826 9.845 ( -0.000 5.534 -4.415) 7.080 11.249 ( 0.000 -10.382 -3.942) 11.105 11.902 ( 0.000 4.218 -7.322) 8.450 ======================= Grid point 23 (20/80) ======================= q-point: ( 0.05 -0.05 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 6.007 7.547 -0.000) 9.646 0.362 ( 14.557 4.010 -0.000) 15.099 0.675 ( 13.942 18.872 -0.000) 23.463 1.161 ( -2.027 -12.538 0.000) 12.701 1.418 ( -8.180 -1.696 0.000) 8.354 1.472 ( 0.966 -1.697 0.000) 1.952 1.491 ( -3.615 -1.892 0.000) 4.080 1.689 ( -0.404 9.320 -0.000) 9.329 1.819 ( -9.047 -0.642 0.000) 9.070 1.883 ( 1.055 5.784 -0.000) 5.879 1.928 ( 1.929 0.016 -0.000) 1.929 1.968 ( 0.510 -6.428 0.000) 6.448 2.040 ( -0.605 1.089 -0.000) 1.246 2.141 ( 5.795 0.248 -0.000) 5.800 2.185 ( 10.393 -3.995 -0.000) 11.134 2.263 ( 5.732 -3.543 0.000) 6.739 2.402 ( -0.242 -1.877 0.000) 1.892 2.538 ( 0.707 0.096 -0.000) 0.714 2.617 ( -0.448 0.021 0.000) 0.449 2.666 ( -1.647 -1.215 0.000) 2.046 2.868 ( -13.828 1.836 0.000) 13.949 3.698 ( 5.336 -0.341 -0.000) 5.347 3.920 ( -0.004 -0.379 0.000) 0.379 4.585 ( 2.345 1.089 -0.000) 2.586 7.731 ( -0.440 0.104 0.000) 0.452 7.948 ( 0.073 -0.450 0.000) 0.455 9.149 ( -0.040 -0.044 0.000) 0.060 10.031 ( 1.920 0.042 -0.000) 1.921 11.256 ( -7.167 -0.861 0.000) 7.218 11.966 ( -1.438 3.405 -0.000) 3.696 ======================= Grid point 24 (21/80) ======================= q-point: (-0.09 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 10.318 0.346 -7.659) 12.854 0.746 ( 10.661 7.388 -7.351) 14.909 1.115 ( -5.298 -7.253 -1.427) 9.094 1.144 ( 9.208 4.652 -13.713) 17.160 1.219 ( -7.186 -3.148 0.535) 7.863 1.381 ( -2.847 -0.510 1.674) 3.342 1.522 ( -0.722 0.410 -0.961) 1.270 1.619 ( -5.917 1.248 1.467) 6.222 1.696 ( -2.391 7.475 -1.923) 8.080 1.889 ( 0.349 -2.708 2.307) 3.575 1.940 ( 1.601 -2.270 -1.342) 3.085 1.972 ( 0.399 -2.598 1.186) 2.884 2.082 ( 2.558 2.117 0.390) 3.343 2.146 ( 3.634 3.565 2.808) 5.814 2.225 ( 2.487 -0.608 6.911) 7.370 2.360 ( 0.305 -2.106 2.144) 3.021 2.374 ( -1.187 -1.435 1.513) 2.399 2.458 ( 0.103 -1.311 4.554) 4.740 2.545 ( -2.689 -4.190 2.876) 5.750 2.713 ( -0.957 1.952 -7.539) 7.847 2.871 ( -0.457 0.330 -11.408) 11.422 3.487 ( 1.944 0.327 18.054) 18.161 4.172 ( 3.821 0.038 -11.851) 12.452 4.612 ( 2.942 0.591 2.163) 3.699 7.790 ( -0.842 -0.269 -5.875) 5.941 7.992 ( -0.063 -0.100 -3.495) 3.497 9.497 ( -3.702 -0.642 -25.526) 25.801 9.869 ( -6.659 2.291 5.706) 9.064 10.968 ( -6.998 -3.633 14.083) 16.140 11.850 ( -1.550 2.626 8.048) 8.607 ======================= Grid point 25 (22/80) ======================= q-point: (-0.23 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 6.324 -1.113 -6.020) 8.802 0.998 ( 2.151 2.978 -1.862) 4.119 1.048 ( -6.286 -2.719 -3.168) 7.546 1.148 ( -2.355 -2.774 1.228) 3.841 1.209 ( 1.124 3.179 -6.742) 7.538 1.465 ( -0.371 4.092 2.409) 4.763 1.517 ( -2.033 -2.492 -3.012) 4.406 1.617 ( -0.379 0.232 -7.494) 7.507 1.781 ( 2.952 4.070 2.272) 5.517 1.855 ( -0.545 1.287 0.941) 1.685 1.945 ( 1.850 -4.943 -0.653) 5.318 1.991 ( 1.535 -2.714 2.915) 4.269 2.023 ( -0.400 0.229 2.151) 2.200 2.141 ( 0.377 -0.450 0.225) 0.629 2.203 ( 0.744 2.443 -1.250) 2.843 2.253 ( -1.739 0.316 2.905) 3.400 2.292 ( -1.213 1.604 1.846) 2.730 2.430 ( 0.003 -3.451 1.871) 3.925 2.445 ( -1.560 -1.406 0.693) 2.212 2.920 ( 1.595 1.811 -9.140) 9.453 3.083 ( -0.724 0.020 -8.146) 8.178 3.127 ( 0.588 -0.240 17.316) 17.328 4.433 ( 1.733 0.061 -6.672) 6.894 4.607 ( 1.603 0.104 2.474) 2.950 7.913 ( -0.840 -0.384 -6.734) 6.797 8.059 ( -0.020 0.029 -2.418) 2.418 9.699 ( 0.330 -1.399 3.681) 3.951 9.963 ( 6.902 5.435 -11.447) 14.430 10.484 ( -15.576 -4.997 4.091) 16.861 11.589 ( 0.750 1.193 15.202) 15.267 ======================= Grid point 26 (23/80) ======================= q-point: (-0.38 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -2.622 0.023 -3.098) 4.059 0.986 ( 1.311 1.118 -2.415) 2.967 1.111 ( 0.556 -0.668 0.031) 0.870 1.122 ( 2.385 0.279 -1.003) 2.602 1.438 ( 0.271 -0.125 -5.521) 5.529 1.479 ( 2.287 3.247 -7.360) 8.363 1.543 ( -1.174 -0.416 1.141) 1.689 1.652 ( -1.024 0.700 9.628) 9.708 1.683 ( 1.145 -3.891 2.481) 4.755 1.709 ( 0.178 -0.551 3.707) 3.752 1.928 ( -0.394 2.550 -0.043) 2.580 1.999 ( 2.112 -0.047 1.271) 2.466 2.067 ( 1.352 -3.147 -1.509) 3.743 2.084 ( -1.343 -2.740 2.909) 4.216 2.236 ( -1.261 2.629 -0.987) 3.079 2.264 ( 0.493 3.408 -0.230) 3.451 2.378 ( -0.936 -1.823 -2.702) 3.391 2.413 ( -0.807 -0.809 0.027) 1.142 2.435 ( -0.066 -0.566 -12.280) 12.293 2.768 ( -0.297 0.001 16.164) 16.167 3.129 ( 0.736 -0.163 -5.311) 5.365 3.146 ( -2.361 1.511 -1.260) 3.073 4.516 ( -2.337 0.117 -2.664) 3.545 4.569 ( -0.959 -0.326 1.938) 2.187 8.020 ( -0.282 0.055 -4.232) 4.242 8.085 ( 0.856 -0.365 0.825) 1.244 9.692 ( 1.373 -1.147 -0.444) 1.843 9.854 ( 0.197 1.533 14.229) 14.313 10.703 ( -0.889 1.729 -27.076) 27.146 11.287 ( 7.366 -1.943 19.519) 20.952 ======================= Grid point 28 (24/80) ======================= q-point: ( 0.48 -0.05 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -1.755 1.355 6.889) 7.237 1.024 ( -0.140 2.111 2.530) 3.298 1.153 ( 2.296 0.456 -0.169) 2.347 1.204 ( 4.817 -0.550 -1.729) 5.147 1.385 ( 0.259 2.745 7.494) 7.985 1.470 ( 1.739 -0.013 2.706) 3.217 1.568 ( -0.274 -1.885 1.487) 2.416 1.635 ( -0.688 0.721 -9.143) 9.197 1.676 ( -0.413 -2.285 -1.586) 2.812 1.751 ( 0.713 -0.993 -3.760) 3.954 1.924 ( 0.194 1.227 -0.287) 1.275 1.991 ( -2.228 -0.726 3.436) 4.159 2.018 ( 1.451 -0.628 2.134) 2.656 2.163 ( 1.549 -2.939 -1.776) 3.767 2.189 ( -1.992 4.292 1.331) 4.915 2.282 ( 0.720 1.717 -1.257) 2.246 2.375 ( -2.018 -2.150 -1.450) 3.286 2.417 ( -1.053 -1.216 -1.887) 2.479 2.440 ( 2.417 -1.595 13.421) 13.730 2.759 ( -0.859 -0.018 -16.537) 16.559 3.031 ( -3.001 3.779 4.804) 6.809 3.180 ( -1.126 -1.472 1.787) 2.574 4.473 ( -3.571 -0.767 3.361) 4.963 4.501 ( -3.940 0.534 -2.613) 4.757 8.049 ( 0.866 -0.776 4.224) 4.381 8.081 ( 0.568 0.484 -1.112) 1.339 9.690 ( 0.672 -0.085 1.708) 1.837 9.751 ( -2.579 3.021 -5.641) 6.899 11.114 ( 16.200 -7.744 17.407) 25.009 11.245 ( 3.936 4.823 -19.905) 20.855 ======================= Grid point 29 (25/80) ======================= q-point: ( 0.34 -0.05 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.224 4.983 13.168) 14.081 0.786 ( -5.854 9.453 10.874) 15.552 1.259 ( 5.387 -7.506 1.719) 9.397 1.297 ( 3.248 -2.117 -2.299) 4.507 1.355 ( 0.851 -1.439 11.021) 11.147 1.421 ( -0.642 0.846 5.795) 5.892 1.520 ( -0.264 2.222 -0.737) 2.356 1.665 ( 0.195 2.526 -1.601) 2.997 1.764 ( 2.533 4.435 -1.351) 5.283 1.811 ( -4.743 -2.056 -2.779) 5.869 1.816 ( -2.989 -0.587 -3.196) 4.415 1.954 ( 2.102 -1.095 -0.031) 2.370 2.028 ( -0.108 -0.733 1.170) 1.385 2.142 ( -2.118 -0.687 -1.423) 2.642 2.194 ( 2.378 2.433 0.996) 3.545 2.287 ( 0.624 1.012 0.474) 1.280 2.351 ( -0.333 -2.011 -1.414) 2.480 2.387 ( -1.431 -3.449 -0.610) 3.784 2.488 ( 0.512 -2.736 -3.876) 4.772 2.881 ( 0.737 5.174 6.145) 8.067 3.029 ( -3.246 -1.294 5.784) 6.758 3.100 ( -0.457 0.343 -15.362) 15.373 4.289 ( -3.485 -1.279 7.152) 8.058 4.498 ( -2.666 0.954 -3.239) 4.303 7.944 ( 0.336 -0.688 6.616) 6.660 8.071 ( 0.297 0.362 3.006) 3.042 9.756 ( -1.568 3.704 -4.488) 6.027 9.845 ( 2.904 3.230 -5.693) 7.161 11.159 ( 14.895 -14.956 8.806) 22.871 11.660 ( 2.413 5.018 -13.471) 14.577 ======================= Grid point 30 (26/80) ======================= q-point: (-0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 0.000 0.000 -11.949) 11.949 0.356 ( 0.000 0.000 -16.455) 16.455 0.707 ( 0.000 0.000 -32.234) 32.234 1.409 ( 0.000 0.000 -3.232) 3.232 1.433 ( -0.000 -0.000 3.816) 3.816 1.492 ( 0.000 0.000 -1.476) 1.476 1.517 ( -0.000 -0.000 1.291) 1.291 1.564 ( -0.000 -0.000 2.663) 2.663 1.787 ( 0.000 0.000 -2.188) 2.188 1.862 ( -0.000 -0.000 3.198) 3.198 1.877 ( -0.000 -0.000 5.804) 5.804 2.002 ( -0.000 -0.000 3.771) 3.771 2.020 ( -0.000 -0.000 1.307) 1.307 2.133 ( 0.000 0.000 -1.859) 1.859 2.171 ( 0.000 0.000 -4.997) 4.997 2.398 ( -0.000 -0.000 1.343) 1.343 2.451 ( 0.000 0.000 -1.718) 1.718 2.455 ( -0.000 -0.000 9.781) 9.781 2.467 ( -0.000 -0.000 2.113) 2.113 2.647 ( 0.000 0.000 -7.258) 7.258 2.846 ( 0.000 0.000 -8.079) 8.079 3.428 ( -0.000 -0.000 14.953) 14.953 4.085 ( 0.000 0.000 -9.933) 9.933 4.523 ( -0.000 -0.000 2.253) 2.253 7.807 ( 0.000 0.000 -6.149) 6.149 7.993 ( 0.000 0.000 -3.476) 3.476 9.793 ( -0.000 -0.000 4.077) 4.077 10.062 ( -0.000 -0.000 8.907) 8.907 11.426 ( 0.000 0.000 -2.439) 2.439 11.862 ( -0.000 -0.000 7.732) 7.732 ======================= Grid point 31 (27/80) ======================= q-point: (-0.21 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 6.454 -0.000 -12.775) 14.312 0.704 ( 2.513 -0.000 -13.804) 14.031 1.319 ( -7.275 0.000 1.978) 7.539 1.334 ( -3.308 0.000 1.784) 3.758 1.357 ( 3.309 -0.000 -19.097) 19.382 1.425 ( -4.126 0.000 4.632) 6.203 1.546 ( -0.377 0.000 -4.367) 4.383 1.570 ( 2.494 -0.000 -1.367) 2.844 1.733 ( -4.702 0.000 1.534) 4.946 1.809 ( 7.068 -0.000 8.334) 10.927 1.847 ( 3.842 -0.000 0.347) 3.858 1.966 ( -2.176 0.000 -1.485) 2.634 2.054 ( 0.539 -0.000 -3.227) 3.272 2.128 ( -1.464 0.000 5.810) 5.992 2.177 ( 0.938 -0.000 -1.095) 1.442 2.276 ( -2.158 0.000 -1.127) 2.435 2.369 ( -0.509 0.000 1.761) 1.833 2.436 ( 1.270 -0.000 1.957) 2.333 2.517 ( 0.516 -0.000 3.216) 3.257 2.808 ( 1.249 -0.000 -6.963) 7.074 3.044 ( 2.313 -0.000 -8.049) 8.375 3.096 ( 0.712 -0.000 16.942) 16.957 4.301 ( 3.067 -0.000 -7.331) 7.947 4.489 ( 2.848 -0.000 3.311) 4.368 7.951 ( -0.247 0.000 -6.732) 6.736 8.067 ( -0.246 0.000 -2.785) 2.796 9.722 ( 2.629 -0.000 2.986) 3.978 9.814 ( -3.475 0.000 7.869) 8.602 11.306 ( -18.108 0.000 -7.950) 19.776 11.612 ( -1.865 0.000 14.209) 14.331 ======================= Grid point 32 (28/80) ======================= q-point: (-0.36 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 3.721 -0.000 -4.895) 6.149 0.992 ( 1.740 -0.000 -7.733) 7.926 1.155 ( -3.798 0.000 1.730) 4.173 1.211 ( -5.560 0.000 5.101) 7.546 1.349 ( 0.502 -0.000 -6.926) 6.944 1.475 ( -2.694 0.000 -3.370) 4.315 1.604 ( 1.165 -0.000 4.124) 4.285 1.623 ( 1.411 -0.000 3.397) 3.678 1.705 ( -1.103 0.000 1.170) 1.608 1.733 ( -2.455 0.000 -3.314) 4.124 1.920 ( 1.551 -0.000 5.828) 6.031 2.007 ( 0.482 -0.000 -2.586) 2.631 2.068 ( -2.971 0.000 -1.205) 3.206 2.088 ( 4.701 -0.000 -3.858) 6.081 2.223 ( 0.817 -0.000 -0.765) 1.119 2.247 ( -2.478 0.000 4.018) 4.720 2.398 ( 2.466 -0.000 -0.871) 2.616 2.423 ( 1.198 -0.000 1.915) 2.259 2.464 ( -3.923 0.000 -10.125) 10.858 2.758 ( 0.901 -0.000 16.373) 16.397 2.991 ( 4.257 -0.000 -4.782) 6.402 3.193 ( 0.576 -0.000 -1.974) 2.057 4.481 ( 3.271 -0.000 -3.448) 4.753 4.496 ( 4.233 -0.000 2.652) 4.996 8.057 ( -0.932 0.000 -4.221) 4.323 8.076 ( -0.373 0.000 1.194) 1.250 9.698 ( -1.042 0.000 -1.564) 1.879 9.714 ( 2.951 -0.000 3.324) 4.445 11.188 ( -18.043 0.000 -15.970) 24.095 11.200 ( -2.445 0.000 20.745) 20.888 ======================= Grid point 33 (29/80) ======================= q-point: ( 0.50 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 3.836 -0.000 1.649) 4.176 0.977 ( -2.726 0.000 4.621) 5.365 1.112 ( -0.801 0.000 0.222) 0.831 1.125 ( -0.509 0.000 -1.255) 1.354 1.439 ( -0.388 0.000 5.483) 5.497 1.448 ( -3.115 0.000 9.086) 9.605 1.550 ( 2.200 -0.000 -4.678) 5.170 1.633 ( 2.226 -0.000 -5.846) 6.256 1.696 ( -4.392 0.000 -2.743) 5.179 1.761 ( -2.255 0.000 -5.231) 5.696 1.885 ( 3.012 -0.000 1.596) 3.409 2.007 ( -2.477 0.000 -1.263) 2.780 2.107 ( -1.896 0.000 0.762) 2.044 2.114 ( 2.193 -0.000 -3.547) 4.170 2.205 ( 1.490 -0.000 0.399) 1.542 2.223 ( -0.743 0.000 0.815) 1.103 2.395 ( 0.265 -0.000 6.846) 6.852 2.420 ( 1.524 -0.000 -0.406) 1.577 2.443 ( 0.290 -0.000 9.253) 9.257 2.768 ( 0.150 -0.000 -15.933) 15.934 3.127 ( 4.036 -0.000 0.818) 4.118 3.133 ( -2.256 0.000 5.500) 5.944 4.515 ( 2.544 -0.000 2.766) 3.758 4.572 ( 0.775 -0.000 -1.917) 2.068 8.020 ( 0.548 -0.000 4.227) 4.262 8.089 ( -1.020 0.000 -0.749) 1.265 9.707 ( -1.975 0.000 -1.866) 2.717 9.832 ( -1.036 0.000 -12.324) 12.367 10.689 ( 3.811 -0.000 26.806) 27.076 11.306 ( -8.996 0.000 -19.029) 21.048 ======================= Grid point 34 (30/80) ======================= q-point: ( 0.36 -0.07 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -3.511 0.000 5.166) 6.246 0.950 ( -6.997 0.000 3.236) 7.709 1.099 ( -0.477 0.000 4.779) 4.803 1.121 ( 9.012 -0.000 -1.578) 9.149 1.221 ( 1.457 -0.000 2.904) 3.249 1.419 ( 0.187 -0.000 -0.605) 0.634 1.562 ( 3.679 -0.000 6.436) 7.413 1.585 ( -1.461 0.000 2.659) 3.034 1.744 ( -6.236 0.000 2.635) 6.770 1.847 ( 2.455 -0.000 -2.584) 3.564 1.986 ( 0.133 -0.000 -8.479) 8.480 2.015 ( -0.342 0.000 0.820) 0.888 2.078 ( -2.284 0.000 -0.878) 2.447 2.079 ( -2.290 0.000 3.694) 4.347 2.200 ( 0.138 -0.000 1.470) 1.476 2.249 ( 0.862 -0.000 -2.254) 2.413 2.274 ( 3.049 -0.000 -3.969) 5.005 2.456 ( 0.830 -0.000 -0.499) 0.969 2.469 ( 1.612 -0.000 -2.884) 3.304 2.899 ( -2.369 0.000 8.675) 8.992 3.082 ( 1.326 -0.000 8.302) 8.408 3.130 ( -0.783 0.000 -16.851) 16.870 4.431 ( -1.541 0.000 6.918) 7.087 4.606 ( -1.788 0.000 -2.432) 3.018 7.917 ( 1.043 -0.000 6.830) 6.909 8.059 ( -0.116 0.000 2.392) 2.395 9.723 ( -1.958 0.000 -4.195) 4.629 9.902 ( -6.149 0.000 8.430) 10.435 10.531 ( 17.474 -0.000 -0.514) 17.482 11.578 ( -1.941 0.000 -15.350) 15.472 ======================= Grid point 35 (31/80) ======================= q-point: ( 0.21 -0.07 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -10.956 0.000 9.389) 14.428 0.646 ( -13.993 0.000 4.031) 14.562 1.097 ( -11.022 0.000 17.199) 20.428 1.171 ( 9.529 -0.000 -0.339) 9.535 1.282 ( 4.554 -0.000 -1.219) 4.715 1.401 ( 6.821 -0.000 -1.935) 7.090 1.519 ( -1.224 0.000 1.103) 1.647 1.556 ( 0.126 -0.000 0.411) 0.430 1.642 ( 7.045 -0.000 -0.447) 7.059 1.893 ( 0.062 -0.000 0.855) 0.858 1.976 ( 0.472 -0.000 3.356) 3.389 2.040 ( -1.157 0.000 1.444) 1.850 2.054 ( -3.924 0.000 -1.337) 4.145 2.089 ( -4.528 0.000 -8.459) 9.594 2.231 ( -2.125 0.000 -6.467) 6.807 2.378 ( 1.253 -0.000 -6.864) 6.977 2.387 ( 1.458 -0.000 -1.873) 2.374 2.479 ( 0.354 -0.000 -0.709) 0.793 2.606 ( 3.754 -0.000 -4.750) 6.054 2.670 ( -1.812 0.000 8.149) 8.348 2.864 ( 0.006 0.000 12.412) 12.412 3.482 ( -1.936 0.000 -17.686) 17.792 4.170 ( -3.520 0.000 12.135) 12.635 4.607 ( -3.146 0.000 -2.117) 3.792 7.793 ( 0.896 -0.000 6.103) 6.168 7.993 ( 0.074 0.000 3.344) 3.345 9.500 ( 4.382 -0.000 24.171) 24.564 9.860 ( 6.038 -0.000 -5.151) 7.936 11.000 ( 9.194 -0.000 -12.152) 15.238 11.825 ( 0.808 -0.000 -8.301) 8.340 ======================= Grid point 36 (32/80) ======================= q-point: ( 0.07 -0.07 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.181 ( -9.905 0.000 0.000) 9.905 0.322 ( -16.429 0.000 0.000) 16.429 0.456 ( -22.936 0.000 0.000) 22.936 1.310 ( 5.183 -0.000 -0.000) 5.183 1.449 ( 7.877 -0.000 -0.000) 7.877 1.488 ( -0.800 0.000 0.000) 0.800 1.514 ( 3.599 -0.000 -0.000) 3.599 1.582 ( 0.956 -0.000 -0.000) 0.956 1.802 ( -5.103 0.000 0.000) 5.103 1.825 ( 8.926 -0.000 -0.000) 8.926 1.909 ( -0.855 0.000 0.000) 0.855 2.030 ( 1.111 -0.000 -0.000) 1.111 2.032 ( 0.252 -0.000 -0.000) 0.252 2.139 ( -6.370 0.000 0.000) 6.370 2.221 ( -7.502 0.000 0.000) 7.502 2.418 ( 0.299 -0.000 -0.000) 0.299 2.507 ( 0.958 -0.000 -0.000) 0.958 2.537 ( -0.677 0.000 0.000) 0.677 2.579 ( 1.224 -0.000 -0.000) 1.224 2.617 ( 0.458 -0.000 -0.000) 0.458 2.779 ( 4.832 -0.000 -0.000) 4.832 3.685 ( -4.270 0.000 0.000) 4.270 3.923 ( 0.035 -0.000 -0.000) 0.035 4.574 ( -2.549 0.000 0.000) 2.549 7.730 ( 0.421 -0.000 -0.000) 0.421 7.953 ( -0.015 0.000 0.000) 0.015 9.149 ( 0.045 -0.000 -0.000) 0.045 10.083 ( 7.731 -0.000 -0.000) 7.731 11.256 ( 3.014 -0.000 -0.000) 3.014 11.934 ( 1.078 -0.000 -0.000) 1.078 ======================= Grid point 37 (33/80) ======================= q-point: (-0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.000 -10.794 -7.933) 13.396 0.980 ( 0.000 -1.366 -11.479) 11.560 1.274 ( -0.000 2.782 2.566) 3.785 1.334 ( -0.000 5.295 1.256) 5.442 1.424 ( 0.000 -4.025 1.644) 4.348 1.501 ( -0.000 2.344 -2.060) 3.121 1.523 ( -0.000 -1.515 7.691) 7.839 1.611 ( 0.000 -3.061 0.757) 3.154 1.646 ( -0.000 4.009 -0.014) 4.009 1.795 ( -0.000 7.375 0.554) 7.396 1.900 ( 0.000 -0.905 -10.651) 10.689 1.953 ( 0.000 -4.723 1.219) 4.877 2.063 ( 0.000 -2.565 0.065) 2.566 2.126 ( 0.000 1.715 -4.401) 4.724 2.211 ( 0.000 -2.645 -0.090) 2.647 2.299 ( -0.000 -0.606 1.879) 1.974 2.299 ( -0.000 1.857 1.776) 2.570 2.367 ( -0.000 1.157 1.616) 1.988 2.536 ( 0.000 4.316 -7.427) 8.590 2.731 ( -0.000 -0.156 16.470) 16.471 2.969 ( 0.000 -6.626 -1.680) 6.836 3.131 ( 0.000 2.927 -4.281) 5.186 4.376 ( 0.000 1.759 -4.641) 4.963 4.390 ( -0.000 -1.486 4.053) 4.317 8.066 ( 0.000 0.662 -4.576) 4.623 8.098 ( -0.000 -0.801 1.229) 1.467 9.682 ( 0.000 -1.941 -0.920) 2.148 9.742 ( -0.000 -1.139 2.826) 3.047 11.365 ( -0.000 -8.136 17.487) 19.287 11.515 ( -0.000 12.518 -10.076) 16.069 ======================= Grid point 38 (34/80) ======================= q-point: ( 0.52 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -0.775 -3.846 4.336) 5.848 1.082 ( -3.565 1.039 2.372) 4.407 1.176 ( 0.233 -1.479 0.566) 1.601 1.228 ( -4.764 -2.164 2.717) 5.896 1.391 ( 2.643 0.656 5.541) 6.174 1.485 ( 1.582 -1.347 4.111) 4.606 1.559 ( -1.186 -1.688 -7.346) 7.630 1.584 ( 0.585 -1.379 -3.677) 3.970 1.685 ( 0.578 7.833 -3.139) 8.458 1.828 ( -3.159 6.454 -6.172) 9.472 1.946 ( 1.615 -1.779 2.269) 3.305 2.011 ( -0.588 -2.348 3.627) 4.360 2.069 ( 0.605 1.417 -2.704) 3.112 2.146 ( -2.190 3.687 2.009) 4.736 2.222 ( -1.406 -4.011 -2.564) 4.964 2.260 ( 0.441 -3.008 0.483) 3.078 2.294 ( 2.611 0.585 1.336) 2.991 2.353 ( 1.546 0.728 1.023) 1.992 2.432 ( -0.030 -0.127 10.984) 10.985 2.768 ( -0.280 1.726 -14.287) 14.394 2.995 ( 3.215 -4.785 1.675) 6.003 3.154 ( -0.183 2.308 3.028) 3.812 4.344 ( 4.401 -1.343 4.440) 6.394 4.480 ( 2.188 1.253 -3.088) 3.986 8.028 ( -0.395 -0.740 4.456) 4.534 8.119 ( -0.529 0.452 -0.480) 0.845 9.773 ( -1.017 2.857 -6.705) 7.358 9.820 ( -0.516 1.838 -11.774) 11.928 10.891 ( -5.306 -11.522 22.966) 26.236 11.654 ( -7.609 7.184 -11.901) 15.848 ======================= Grid point 39 (35/80) ======================= q-point: ( 0.38 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 3.198 1.795 8.264) 9.041 0.904 ( -1.739 -4.146 7.927) 9.113 1.156 ( -0.758 1.484 -1.164) 2.033 1.168 ( -2.814 0.074 0.148) 2.819 1.307 ( 0.897 1.993 5.357) 5.785 1.404 ( -0.317 -5.231 3.190) 6.136 1.592 ( -4.721 1.832 -0.027) 5.064 1.643 ( -2.377 -0.512 3.293) 4.094 1.789 ( 2.592 2.529 1.272) 3.838 1.877 ( 3.403 -0.183 1.719) 3.817 1.914 ( -1.894 1.931 -7.463) 7.939 1.994 ( 0.233 0.004 -4.504) 4.510 2.067 ( -1.234 4.220 1.821) 4.759 2.129 ( 0.264 2.266 -2.990) 3.761 2.236 ( -2.019 -2.539 -1.301) 3.495 2.264 ( 0.808 -2.263 -0.600) 2.477 2.284 ( -1.687 -2.630 1.705) 3.560 2.337 ( 2.533 1.533 -0.314) 2.977 2.402 ( 2.287 -0.480 -1.673) 2.874 2.937 ( 0.584 0.328 6.973) 7.005 3.000 ( 2.229 -2.919 6.647) 7.594 3.137 ( 0.367 0.739 -13.415) 13.441 4.338 ( 5.770 -0.896 6.868) 9.014 4.585 ( 2.166 0.655 -2.721) 3.539 7.907 ( -0.435 -0.407 6.206) 6.234 8.073 ( -0.333 0.117 3.456) 3.474 9.916 ( -8.135 8.647 -8.174) 14.414 10.010 ( 4.761 2.990 9.738) 11.244 10.355 ( -8.787 -13.799 -3.436) 16.716 11.765 ( -6.966 3.440 -12.216) 14.477 ======================= Grid point 40 (36/80) ======================= q-point: ( 0.23 -0.09 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 5.244 -0.105 3.903) 6.538 0.850 ( 7.590 1.197 0.902) 7.737 0.989 ( -6.339 1.441 5.020) 8.213 1.150 ( -0.349 3.943 6.444) 7.563 1.228 ( 0.877 -0.823 7.031) 7.133 1.291 ( -4.178 -4.856 -5.707) 8.579 1.504 ( -0.567 -3.416 0.165) 3.467 1.528 ( -0.007 -1.481 2.709) 3.088 1.820 ( -0.093 3.670 0.283) 3.682 1.856 ( -2.945 -0.592 5.301) 6.093 1.937 ( -1.072 -0.600 -3.120) 3.353 2.025 ( -1.256 4.994 -0.756) 5.204 2.180 ( -0.884 1.191 -3.575) 3.870 2.236 ( 1.494 -0.911 -8.015) 8.203 2.246 ( -0.912 -2.996 -3.159) 4.448 2.276 ( 0.913 -0.763 -2.171) 2.475 2.329 ( 1.831 -0.989 -2.562) 3.300 2.390 ( 3.285 2.385 0.447) 4.084 2.475 ( -0.081 1.052 -3.629) 3.779 2.729 ( 0.143 -0.473 9.948) 9.960 2.842 ( 0.992 -1.256 11.414) 11.525 3.511 ( 1.014 -0.401 -18.757) 18.789 4.221 ( 2.597 -0.825 12.667) 12.956 4.666 ( 0.603 0.195 -2.056) 2.151 7.773 ( -0.205 0.006 5.122) 5.126 7.988 ( 0.134 -0.049 3.691) 3.694 9.436 ( 0.237 -0.832 24.925) 24.940 9.933 ( -12.922 8.098 -6.211) 16.466 10.735 ( 5.369 -6.347 -18.664) 20.432 11.882 ( -3.668 0.987 -7.909) 8.774 ======================= Grid point 42 (37/80) ======================= q-point: ( 0.09 -0.09 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -12.212 -0.443 0.000) 12.220 0.875 ( -8.720 -0.917 0.000) 8.768 0.937 ( 10.939 2.705 -0.000) 11.268 1.102 ( 5.000 -1.150 -0.000) 5.130 1.164 ( -3.798 5.860 -0.000) 6.983 1.405 ( -2.797 -7.064 0.000) 7.598 1.473 ( 6.504 0.664 -0.000) 6.538 1.503 ( 0.243 0.316 -0.000) 0.399 1.676 ( -2.426 -7.523 0.000) 7.905 1.867 ( 1.548 3.597 -0.000) 3.915 1.973 ( -0.881 2.067 -0.000) 2.247 2.000 ( 0.085 -0.407 0.000) 0.416 2.117 ( -4.821 -0.741 0.000) 4.877 2.304 ( -1.604 0.070 0.000) 1.606 2.334 ( 1.258 1.983 -0.000) 2.348 2.360 ( 2.119 1.201 -0.000) 2.436 2.439 ( -0.926 0.280 0.000) 0.967 2.476 ( 5.909 3.054 -0.000) 6.652 2.568 ( -0.477 -0.055 0.000) 0.480 2.595 ( 0.331 -0.041 -0.000) 0.334 2.622 ( 0.184 -1.476 0.000) 1.488 3.898 ( -2.514 -1.478 0.000) 2.916 3.916 ( 0.192 0.107 -0.000) 0.220 4.681 ( -1.451 -0.210 0.000) 1.466 7.714 ( 0.195 0.004 -0.000) 0.196 7.949 ( 0.152 0.079 -0.000) 0.171 9.147 ( 0.042 0.011 -0.000) 0.043 9.844 ( -0.859 1.742 -0.000) 1.942 11.066 ( 5.355 -1.576 -0.000) 5.582 11.928 ( -0.705 -0.789 0.000) 1.058 ======================= Grid point 45 (38/80) ======================= q-point: ( 0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -0.000 2.075 12.866) 13.033 0.938 ( -0.000 13.166 7.213) 15.013 1.129 ( 0.000 -9.974 6.706) 12.019 1.275 ( 0.000 -1.685 2.132) 2.718 1.377 ( 0.000 -5.192 -0.959) 5.280 1.442 ( -0.000 7.442 14.418) 16.225 1.539 ( 0.000 -0.405 -3.882) 3.903 1.631 ( 0.000 -3.051 -1.269) 3.304 1.769 ( -0.000 1.472 -2.040) 2.516 1.812 ( 0.000 -0.864 -6.349) 6.407 1.865 ( -0.000 6.568 -5.518) 8.578 2.002 ( -0.000 -0.707 2.965) 3.049 2.023 ( -0.000 4.500 2.148) 4.987 2.113 ( 0.000 0.421 -1.468) 1.527 2.244 ( 0.000 -2.980 3.252) 4.411 2.265 ( -0.000 0.978 -0.107) 0.984 2.328 ( 0.000 -2.400 1.343) 2.750 2.333 ( 0.000 0.792 -2.546) 2.667 2.445 ( 0.000 -3.626 -4.961) 6.144 2.916 ( 0.000 -4.007 4.739) 6.206 3.005 ( -0.000 3.647 5.345) 6.470 3.100 ( 0.000 -0.007 -13.687) 13.687 4.214 ( -0.000 -2.404 7.018) 7.418 4.497 ( 0.000 1.723 -3.265) 3.692 7.933 ( -0.000 -0.818 6.318) 6.371 8.079 ( -0.000 0.015 3.832) 3.833 9.836 ( -0.000 6.096 -6.717) 9.071 9.957 ( -0.000 5.626 -2.639) 6.214 10.946 ( 0.000 -21.149 6.364) 22.086 11.812 ( -0.000 7.839 -10.962) 13.476 ======================= Grid point 46 (39/80) ======================= q-point: ( 0.25 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( -0.082 5.711 9.747) 11.297 0.751 ( 3.806 6.802 15.497) 17.347 0.965 ( -0.405 -9.847 8.370) 12.930 1.117 ( 6.881 10.117 5.522) 13.424 1.339 ( -5.648 -1.975 -3.261) 6.815 1.416 ( -1.419 1.883 -1.087) 2.596 1.524 ( -1.051 -2.406 2.437) 3.582 1.717 ( 1.330 -7.134 -2.374) 7.635 1.753 ( -5.622 1.055 -2.261) 6.151 1.903 ( -2.796 6.156 3.061) 7.422 1.940 ( 2.142 1.350 -3.333) 4.186 1.982 ( -1.039 4.981 -2.048) 5.485 2.061 ( 3.888 1.266 -5.178) 6.598 2.140 ( 2.383 1.402 1.931) 3.372 2.158 ( 2.244 0.387 1.155) 2.554 2.273 ( 2.702 -1.144 1.842) 3.464 2.337 ( 0.214 -3.686 -1.095) 3.851 2.451 ( -0.695 -0.794 -7.291) 7.367 2.523 ( -1.330 -2.245 -3.558) 4.412 2.762 ( -2.063 -1.560 7.574) 8.003 2.880 ( -2.041 -2.455 5.986) 6.784 3.434 ( 2.962 -1.039 -15.179) 15.501 4.081 ( 3.576 -1.602 9.869) 10.619 4.580 ( 2.020 1.433 -2.384) 3.437 7.798 ( -0.463 -0.282 5.460) 5.487 7.987 ( 0.107 -0.493 4.062) 4.093 9.540 ( -4.749 -4.260 28.106) 28.821 10.038 ( 2.728 7.575 -7.002) 10.670 11.013 ( -9.742 -5.717 -15.884) 19.491 11.971 ( -2.614 5.359 -6.700) 8.969 ======================= Grid point 47 (40/80) ======================= q-point: ( 0.11 -0.11 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( 6.827 7.398 -0.000) 10.066 0.690 ( 12.689 2.860 -0.000) 13.008 0.873 ( 2.346 -10.439 0.000) 10.699 1.153 ( -4.427 3.662 -0.000) 5.745 1.229 ( -4.716 2.785 0.000) 5.477 1.452 ( 2.033 3.324 -0.000) 3.896 1.466 ( 1.791 -1.769 0.000) 2.517 1.622 ( -9.543 -0.956 0.000) 9.590 1.744 ( -0.149 -5.563 0.000) 5.565 1.844 ( 0.240 0.710 -0.000) 0.750 1.955 ( -2.437 5.664 -0.000) 6.166 2.039 ( -1.946 1.400 -0.000) 2.398 2.101 ( 4.257 5.503 -0.000) 6.958 2.241 ( 4.436 -0.186 -0.000) 4.440 2.285 ( 2.782 -0.877 -0.000) 2.917 2.328 ( 5.120 -1.517 -0.000) 5.340 2.358 ( 1.569 -2.148 0.000) 2.660 2.518 ( -7.491 -7.334 0.000) 10.483 2.557 ( 0.876 0.176 -0.000) 0.893 2.607 ( -0.679 0.058 0.000) 0.682 2.678 ( -3.651 -0.419 0.000) 3.675 3.806 ( 7.053 -1.604 -0.000) 7.233 3.913 ( 0.092 -0.388 0.000) 0.398 4.652 ( 2.304 0.836 -0.000) 2.451 7.723 ( -0.591 0.107 0.000) 0.600 7.943 ( 0.248 -0.441 0.000) 0.506 9.147 ( -0.037 -0.043 0.000) 0.057 10.063 ( -10.024 11.271 -0.000) 15.084 11.065 ( -2.985 -7.810 0.000) 8.361 11.990 ( -2.888 3.376 -0.000) 4.443 ======================= Grid point 49 (41/80) ======================= q-point: (-0.18 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -6.889 -1.541 -5.806) 9.141 0.966 ( 1.524 4.235 -4.144) 6.118 1.063 ( 4.843 -1.651 -1.142) 5.243 1.101 ( 1.852 0.205 -1.454) 2.363 1.283 ( -1.840 -3.216 -4.863) 6.114 1.477 ( 1.882 2.183 -4.434) 5.289 1.517 ( 0.341 -0.021 3.277) 3.295 1.603 ( 0.975 -0.312 -4.483) 4.599 1.852 ( -1.632 3.683 -2.256) 4.617 1.856 ( 0.219 -2.590 6.389) 6.897 1.915 ( -1.858 -5.218 -1.424) 5.719 1.949 ( -0.041 1.934 -0.026) 1.934 2.028 ( 0.505 -0.040 2.315) 2.369 2.118 ( -0.112 0.508 3.808) 3.844 2.223 ( 1.426 0.418 0.455) 1.554 2.279 ( -0.718 -1.161 -0.125) 1.371 2.319 ( 0.573 -0.418 0.674) 0.978 2.361 ( -0.844 2.435 1.483) 2.974 2.427 ( 0.194 0.335 0.503) 0.634 2.943 ( -0.632 -0.444 -9.555) 9.586 3.076 ( -0.764 0.962 -7.938) 8.032 3.126 ( -0.058 -0.324 17.436) 17.439 4.431 ( -2.215 0.274 -6.445) 6.820 4.610 ( -1.160 -0.258 2.521) 2.787 7.906 ( 0.367 0.295 -6.577) 6.594 8.061 ( 0.289 -0.154 -2.533) 2.554 9.701 ( 2.802 -1.871 4.104) 5.310 10.058 ( -6.401 -4.318 -21.738) 23.068 10.368 ( 9.749 7.361 14.602) 19.038 11.616 ( 2.106 -1.731 14.814) 15.063 ======================= Grid point 50 (42/80) ======================= q-point: (-0.32 -0.11 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 0.180 -1.308 -8.065) 8.172 1.029 ( 2.060 0.995 2.367) 3.292 1.169 ( 2.857 0.061 -2.541) 3.824 1.192 ( 3.330 0.947 -0.173) 3.467 1.410 ( -1.194 -0.961 -9.746) 9.866 1.512 ( 0.339 -3.508 -2.171) 4.140 1.548 ( -0.216 0.901 -1.059) 1.407 1.618 ( 0.802 2.284 3.112) 3.943 1.660 ( -0.182 -0.261 9.414) 9.419 1.708 ( -1.731 0.796 8.416) 8.629 1.959 ( 1.171 -1.565 -4.396) 4.811 2.014 ( 0.176 -1.494 -3.991) 4.265 2.031 ( 0.319 -3.102 1.534) 3.476 2.087 ( 1.694 4.178 2.207) 5.020 2.258 ( -0.765 -1.157 -0.813) 1.608 2.289 ( -1.020 0.321 1.596) 1.921 2.343 ( -0.157 1.685 -2.245) 2.811 2.381 ( -1.530 0.842 1.165) 2.099 2.432 ( 0.118 0.017 -12.320) 12.321 2.758 ( -0.677 -0.068 16.274) 16.289 3.098 ( -1.248 -2.870 -4.953) 5.859 3.140 ( -2.258 2.647 -1.229) 3.690 4.457 ( -4.302 0.993 -3.316) 5.522 4.515 ( -3.275 -0.916 2.555) 4.254 8.034 ( 0.654 0.872 -4.329) 4.464 8.092 ( 0.860 -0.715 0.991) 1.495 9.699 ( 1.470 -1.179 0.063) 1.886 9.806 ( -2.629 -2.713 9.633) 10.347 10.940 ( 11.631 10.740 -21.143) 26.414 11.356 ( 7.329 -6.955 17.923) 20.574 ======================= Grid point 52 (43/80) ======================= q-point: ( 0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.166 ( -0.000 8.923 -0.000) 8.923 0.185 ( -0.000 9.828 -0.000) 9.828 0.516 ( -0.000 28.214 -0.000) 28.214 1.172 ( 0.000 -13.788 0.000) 13.788 1.462 ( 0.000 -1.857 0.000) 1.857 1.505 ( 0.000 -1.816 0.000) 1.816 1.578 ( 0.000 -1.381 0.000) 1.381 1.651 ( -0.000 9.218 -0.000) 9.218 1.858 ( -0.000 3.446 -0.000) 3.446 1.920 ( -0.000 2.840 -0.000) 2.840 1.934 ( 0.000 -6.126 0.000) 6.126 1.974 ( -0.000 1.393 -0.000) 1.393 1.985 ( 0.000 -2.724 0.000) 2.724 2.066 ( 0.000 -0.437 0.000) 0.437 2.080 ( -0.000 2.218 -0.000) 2.218 2.169 ( -0.000 3.935 -0.000) 3.935 2.403 ( 0.000 -1.934 0.000) 1.934 2.530 ( -0.000 0.056 -0.000) 0.056 2.622 ( -0.000 0.010 -0.000) 0.010 2.685 ( 0.000 -2.072 0.000) 2.072 3.092 ( 0.000 -6.267 0.000) 6.267 3.622 ( 0.000 -2.134 0.000) 2.134 3.920 ( 0.000 -0.410 0.000) 0.410 4.560 ( -0.000 1.320 -0.000) 1.320 7.736 ( -0.000 0.123 -0.000) 0.123 7.948 ( 0.000 -0.509 0.000) 0.509 9.149 ( 0.000 -0.049 0.000) 0.049 9.896 ( -0.000 5.904 -0.000) 5.904 11.380 ( 0.000 -0.271 0.000) 0.271 11.981 ( -0.000 3.758 -0.000) 3.758 ======================= Grid point 54 (44/80) ======================= q-point: (-0.16 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 5.775 -0.344 -10.929) 12.366 0.910 ( 6.588 8.638 -7.528) 13.217 1.143 ( -5.626 -3.220 -1.177) 6.588 1.216 ( -4.195 -3.755 -0.877) 5.698 1.289 ( -5.749 -1.719 -0.661) 6.037 1.457 ( 1.416 3.611 -2.011) 4.369 1.533 ( 0.500 -0.063 -1.412) 1.499 1.637 ( -1.652 -0.078 -5.291) 5.543 1.738 ( 0.423 7.912 -0.413) 7.934 1.857 ( 1.861 -4.303 -1.605) 4.955 1.904 ( 1.556 -1.455 6.810) 7.135 1.945 ( 2.818 -2.117 1.263) 3.744 2.026 ( -0.168 0.020 0.527) 0.554 2.151 ( -1.455 0.271 -1.408) 2.043 2.181 ( 1.419 2.028 -0.167) 2.481 2.278 ( -0.639 1.520 0.644) 1.770 2.330 ( -2.194 -0.784 2.471) 3.396 2.415 ( 1.238 -3.873 1.538) 4.347 2.472 ( -1.066 -2.600 3.309) 4.341 2.887 ( 1.342 3.247 -8.254) 8.971 3.077 ( 1.441 -0.820 -7.693) 7.870 3.113 ( 0.793 0.129 17.269) 17.288 4.369 ( 4.311 -0.471 -6.927) 8.172 4.558 ( 3.201 0.518 2.767) 4.263 7.931 ( -0.931 -0.690 -6.714) 6.813 8.064 ( -0.401 0.259 -2.599) 2.642 9.738 ( -3.368 0.934 5.402) 6.434 9.851 ( 4.255 4.751 -2.511) 6.855 10.821 ( -18.608 -9.335 -5.599) 21.558 11.609 ( -2.370 3.439 14.577) 15.164 ======================= Grid point 55 (45/80) ======================= q-point: (-0.30 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 2.397 0.293 -4.009) 4.680 1.019 ( -0.995 0.138 0.502) 1.123 1.107 ( -2.899 -0.711 -1.790) 3.480 1.128 ( -1.630 0.500 0.235) 1.721 1.411 ( 2.644 2.358 -10.374) 10.962 1.449 ( -0.240 1.828 -2.890) 3.428 1.568 ( -0.793 -1.805 -1.858) 2.709 1.635 ( 0.484 -0.462 10.402) 10.424 1.690 ( 0.446 -3.429 1.963) 3.976 1.724 ( -1.802 3.340 4.230) 5.683 1.939 ( 0.817 -1.471 0.360) 1.721 1.979 ( -1.462 1.717 0.713) 2.366 2.031 ( 2.004 -2.058 -1.742) 3.360 2.124 ( -2.312 -3.448 3.158) 5.216 2.233 ( 1.968 3.495 -0.929) 4.117 2.265 ( -0.939 2.698 -0.313) 2.873 2.390 ( -0.511 -2.273 -3.638) 4.319 2.417 ( 0.455 -1.277 -1.530) 2.044 2.434 ( 0.109 -0.287 -8.556) 8.561 2.770 ( 0.228 0.007 16.399) 16.401 3.089 ( 2.797 1.603 -5.782) 6.620 3.184 ( -0.907 -0.129 -1.091) 1.424 4.525 ( 1.375 -0.270 -2.661) 3.008 4.560 ( 1.878 0.047 1.956) 2.712 8.032 ( -0.852 -0.469 -4.208) 4.319 8.075 ( 0.092 0.071 0.969) 0.976 9.680 ( -0.075 -0.486 -2.841) 2.884 9.815 ( 3.418 2.925 11.148) 12.021 10.830 ( -11.858 -3.657 -23.467) 26.546 11.208 ( 0.744 1.539 21.018) 21.087 ======================= Grid point 59 (46/80) ======================= q-point: (-0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 0.000 0.000 -14.285) 14.285 0.685 ( 0.000 0.000 -14.697) 14.697 1.317 ( 0.000 0.000 -24.072) 24.072 1.350 ( -0.000 -0.000 3.172) 3.172 1.430 ( -0.000 -0.000 2.051) 2.051 1.481 ( -0.000 -0.000 5.016) 5.016 1.527 ( 0.000 0.000 -1.314) 1.314 1.558 ( 0.000 0.000 -5.988) 5.988 1.709 ( -0.000 -0.000 8.517) 8.517 1.792 ( -0.000 -0.000 2.223) 2.223 1.803 ( -0.000 -0.000 0.802) 0.802 2.004 ( -0.000 -0.000 0.029) 0.029 2.031 ( 0.000 0.000 -5.261) 5.261 2.142 ( -0.000 -0.000 9.103) 9.103 2.168 ( 0.000 0.000 -1.349) 1.349 2.322 ( -0.000 -0.000 1.279) 1.279 2.363 ( -0.000 -0.000 1.907) 1.907 2.422 ( -0.000 -0.000 2.196) 2.196 2.495 ( 0.000 0.000 -2.629) 2.629 2.797 ( 0.000 0.000 -6.388) 6.388 3.018 ( 0.000 0.000 -8.010) 8.010 3.089 ( -0.000 -0.000 16.865) 16.865 4.269 ( 0.000 0.000 -7.338) 7.338 4.459 ( -0.000 -0.000 3.633) 3.633 7.952 ( 0.000 0.000 -6.753) 6.753 8.070 ( 0.000 0.000 -2.975) 2.975 9.697 ( -0.000 -0.000 4.198) 4.198 9.851 ( -0.000 -0.000 9.364) 9.364 11.504 ( 0.000 0.000 -4.963) 4.963 11.633 ( -0.000 -0.000 13.796) 13.796 ======================= Grid point 60 (47/80) ======================= q-point: (-0.29 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 3.288 -0.000 -8.504) 9.117 0.970 ( 0.539 -0.000 -10.864) 10.878 1.267 ( -7.023 0.000 3.434) 7.817 1.302 ( -3.726 0.000 6.969) 7.902 1.347 ( -0.134 0.000 -4.594) 4.595 1.527 ( -1.487 0.000 -0.543) 1.583 1.570 ( 2.956 -0.000 7.188) 7.772 1.584 ( 1.296 -0.000 1.870) 2.275 1.711 ( 0.328 -0.000 -4.796) 4.807 1.794 ( -3.480 0.000 -5.887) 6.839 1.900 ( 0.571 -0.000 3.166) 3.217 1.992 ( 4.842 -0.000 -3.208) 5.809 2.002 ( -0.783 0.000 -1.864) 2.022 2.129 ( -2.357 0.000 -2.828) 3.681 2.196 ( 1.652 -0.000 -0.595) 1.756 2.282 ( -1.149 0.000 2.928) 3.146 2.347 ( 2.511 -0.000 1.384) 2.867 2.394 ( 1.495 -0.000 1.978) 2.480 2.546 ( -3.828 0.000 -7.703) 8.601 2.740 ( 0.861 -0.000 16.645) 16.668 2.921 ( 2.735 -0.000 -3.336) 4.314 3.172 ( 1.252 -0.000 -3.519) 3.735 4.415 ( 3.663 -0.000 3.678) 5.191 4.420 ( 2.620 -0.000 -4.234) 4.979 8.069 ( -0.334 0.000 -4.385) 4.398 8.085 ( -0.462 0.000 1.289) 1.369 9.675 ( 1.210 -0.000 -0.874) 1.493 9.721 ( -1.084 0.000 0.208) 1.104 11.258 ( -2.862 0.000 19.567) 19.775 11.501 ( -12.950 0.000 -10.132) 16.442 ======================= Grid point 61 (48/80) ======================= q-point: (-0.43 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( 1.301 -0.000 3.363) 3.606 1.036 ( -3.215 0.000 5.748) 6.586 1.129 ( -1.622 0.000 -0.097) 1.625 1.143 ( -1.304 0.000 -1.115) 1.716 1.437 ( 0.997 -0.000 4.971) 5.070 1.482 ( -0.398 0.000 8.035) 8.045 1.533 ( -0.298 0.000 -7.390) 7.396 1.590 ( 1.900 -0.000 -5.057) 5.402 1.789 ( -3.927 0.000 -1.486) 4.198 1.808 ( -2.483 0.000 -6.363) 6.830 1.859 ( -0.981 0.000 -1.647) 1.917 2.033 ( 0.956 -0.000 2.955) 3.106 2.097 ( -1.519 0.000 -2.726) 3.121 2.134 ( -0.075 0.000 -0.550) 0.555 2.178 ( 0.494 -0.000 1.757) 1.825 2.225 ( 0.294 -0.000 0.198) 0.354 2.374 ( 3.185 -0.000 0.859) 3.299 2.384 ( 1.087 -0.000 1.883) 2.174 2.434 ( 0.290 0.000 12.564) 12.568 2.771 ( -0.627 0.000 -15.187) 15.200 3.036 ( 5.190 -0.000 0.800) 5.252 3.162 ( -0.911 0.000 4.656) 4.745 4.435 ( 5.376 -0.000 3.517) 6.424 4.538 ( 2.425 -0.000 -2.408) 3.418 8.016 ( -0.124 0.000 4.299) 4.301 8.109 ( -0.964 0.000 -0.506) 1.088 9.763 ( -3.690 0.000 -8.753) 9.499 9.825 ( 1.166 -0.000 -10.513) 10.577 10.700 ( -3.669 0.000 26.881) 27.130 11.516 ( -11.892 0.000 -14.781) 18.972 ======================= Grid point 62 (49/80) ======================= q-point: ( 0.43 -0.14 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 0.494 -0.000 5.933) 5.954 0.892 ( 8.371 -0.000 2.398) 8.708 1.118 ( -4.003 0.000 -1.735) 4.363 1.149 ( -2.238 0.000 0.404) 2.274 1.242 ( -3.888 0.000 8.039) 8.930 1.412 ( 1.549 -0.000 -1.172) 1.943 1.525 ( -1.525 0.000 8.750) 8.882 1.605 ( -0.731 0.000 3.573) 3.647 1.815 ( 0.597 -0.000 -2.389) 2.463 1.853 ( -4.593 0.000 -2.267) 5.122 1.977 ( 2.985 -0.000 3.042) 4.262 1.978 ( 0.457 -0.000 -10.837) 10.846 2.115 ( -1.431 0.000 -0.618) 1.559 2.153 ( -3.987 0.000 4.579) 6.072 2.193 ( 0.479 -0.000 0.264) 0.547 2.201 ( 2.551 -0.000 -3.994) 4.739 2.256 ( 0.024 -0.000 -2.189) 2.189 2.426 ( 2.369 -0.000 0.080) 2.371 2.434 ( 2.070 -0.000 -1.637) 2.639 2.930 ( -0.987 0.000 8.015) 8.076 3.036 ( 3.297 -0.000 7.620) 8.303 3.142 ( -0.478 0.000 -14.991) 14.998 4.419 ( 2.879 -0.000 6.894) 7.471 4.618 ( 0.542 -0.000 -2.447) 2.506 7.903 ( 0.330 -0.000 6.512) 6.521 8.066 ( -0.488 0.000 2.846) 2.887 9.833 ( -9.390 0.000 -8.932) 12.960 10.016 ( -4.963 0.000 23.002) 23.532 10.254 ( 10.764 -0.000 -13.101) 16.955 11.657 ( -6.107 0.000 -14.184) 15.443 ======================= Grid point 63 (50/80) ======================= q-point: ( 0.29 -0.14 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( -9.536 0.000 6.712) 11.662 0.904 ( -10.832 0.000 1.708) 10.966 0.993 ( 7.392 -0.000 3.401) 8.137 1.161 ( 5.543 -0.000 2.016) 5.898 1.227 ( 1.299 -0.000 -1.559) 2.030 1.297 ( 2.203 -0.000 5.224) 5.669 1.499 ( 4.609 -0.000 -0.476) 4.634 1.533 ( -0.101 0.000 2.212) 2.215 1.649 ( -7.556 0.000 4.925) 9.020 1.878 ( 0.715 -0.000 -2.413) 2.516 1.959 ( 1.380 -0.000 2.770) 3.095 2.064 ( -1.192 0.000 2.461) 2.735 2.133 ( -3.896 0.000 -0.579) 3.939 2.164 ( -2.919 0.000 -9.112) 9.568 2.249 ( 0.154 -0.000 -8.733) 8.734 2.333 ( 3.264 -0.000 -3.024) 4.450 2.357 ( 1.622 -0.000 -4.411) 4.700 2.459 ( 1.625 -0.000 -0.144) 1.632 2.533 ( 3.266 -0.000 -2.839) 4.327 2.707 ( -1.582 0.000 8.852) 8.993 2.852 ( 1.034 -0.000 12.861) 12.903 3.509 ( -0.725 0.000 -18.779) 18.793 4.224 ( -1.499 0.000 12.878) 12.965 4.656 ( -1.701 0.000 -2.023) 2.643 7.777 ( 0.588 -0.000 5.578) 5.609 7.991 ( 0.118 -0.000 3.396) 3.398 9.446 ( 1.675 -0.000 24.560) 24.617 9.823 ( -3.575 0.000 -4.317) 5.605 10.832 ( 8.568 -0.000 -17.604) 19.578 11.830 ( -1.644 0.000 -8.400) 8.559 ======================= Grid point 64 (51/80) ======================= q-point: ( 0.14 -0.14 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( -11.806 0.000 0.000) 11.806 0.625 ( -14.681 0.000 0.000) 14.681 0.862 ( -18.411 0.000 0.000) 18.411 1.175 ( 9.744 -0.000 -0.000) 9.744 1.302 ( 5.345 -0.000 -0.000) 5.345 1.419 ( 5.873 -0.000 -0.000) 5.873 1.505 ( -0.691 0.000 0.000) 0.691 1.561 ( 0.850 -0.000 -0.000) 0.850 1.645 ( 9.471 -0.000 -0.000) 9.471 1.891 ( -3.599 0.000 0.000) 3.599 1.926 ( -0.725 0.000 0.000) 0.725 2.006 ( 1.153 -0.000 -0.000) 1.153 2.062 ( -3.096 0.000 0.000) 3.096 2.245 ( -4.485 0.000 0.000) 4.485 2.345 ( -4.493 0.000 0.000) 4.493 2.404 ( 1.314 -0.000 -0.000) 1.314 2.487 ( 0.805 -0.000 -0.000) 0.805 2.539 ( 3.276 -0.000 -0.000) 3.276 2.553 ( -0.895 0.000 0.000) 0.895 2.605 ( 0.700 -0.000 -0.000) 0.700 2.671 ( 5.217 -0.000 -0.000) 5.217 3.790 ( -5.894 0.000 0.000) 5.894 3.922 ( 0.140 -0.000 -0.000) 0.140 4.632 ( -3.061 0.000 0.000) 3.061 7.721 ( 0.503 -0.000 -0.000) 0.503 7.952 ( 0.069 -0.000 -0.000) 0.069 9.148 ( 0.065 -0.000 -0.000) 0.065 9.919 ( 7.388 -0.000 -0.000) 7.388 11.172 ( 5.579 -0.000 -0.000) 5.579 11.914 ( 0.641 -0.000 -0.000) 0.641 ======================= Grid point 66 (52/80) ======================= q-point: ( 0.59 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.000 -5.607 3.411) 6.563 1.142 ( 0.000 0.046 -2.143) 2.143 1.153 ( -0.000 -0.148 6.993) 6.994 1.313 ( -0.000 4.133 0.847) 4.219 1.331 ( 0.000 -5.448 6.720) 8.651 1.467 ( -0.000 -0.562 1.098) 1.233 1.566 ( 0.000 -1.702 -10.294) 10.433 1.586 ( 0.000 -1.869 0.424) 1.917 1.676 ( -0.000 8.478 -2.208) 8.761 1.862 ( -0.000 7.705 -5.964) 9.744 1.923 ( -0.000 -1.265 5.108) 5.263 2.023 ( 0.000 -3.217 3.860) 5.024 2.055 ( 0.000 0.872 -3.929) 4.025 2.176 ( -0.000 3.249 0.238) 3.257 2.230 ( 0.000 -1.676 0.788) 1.852 2.260 ( 0.000 -4.867 -1.790) 5.186 2.267 ( -0.000 0.227 0.602) 0.644 2.337 ( -0.000 0.732 0.897) 1.158 2.433 ( -0.000 -0.460 10.219) 10.230 2.771 ( 0.000 2.322 -13.185) 13.388 2.962 ( 0.000 -5.302 1.804) 5.601 3.156 ( -0.000 2.641 2.255) 3.473 4.297 ( -0.000 -1.723 4.942) 5.234 4.458 ( 0.000 1.491 -3.365) 3.681 8.033 ( -0.000 -0.797 4.535) 4.604 8.124 ( -0.000 0.354 -0.384) 0.522 9.778 ( 0.000 2.251 -5.500) 5.942 9.832 ( 0.000 3.270 -14.106) 14.480 10.946 ( -0.000 -13.094 22.312) 25.870 11.731 ( -0.000 7.999 -10.296) 13.038 ======================= Grid point 67 (53/80) ======================= q-point: ( 0.45 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -1.239 0.773 10.655) 10.755 0.953 ( -2.893 -4.406 8.603) 10.089 1.133 ( 2.390 3.527 3.464) 5.491 1.226 ( -3.087 -2.640 -1.839) 4.459 1.282 ( 1.353 -0.588 6.306) 6.477 1.448 ( -4.089 -2.869 0.112) 4.997 1.617 ( 1.653 1.147 1.036) 2.263 1.691 ( 5.505 6.261 4.537) 9.492 1.729 ( -4.157 -0.329 -0.962) 4.279 1.831 ( 1.667 0.420 -5.359) 5.628 1.955 ( -1.986 3.593 -3.797) 5.592 1.995 ( -0.473 -0.544 -2.560) 2.660 2.091 ( -1.244 3.894 2.376) 4.728 2.125 ( 0.009 1.908 -2.348) 3.025 2.232 ( 2.900 -1.369 1.443) 3.517 2.271 ( 0.583 -1.669 0.130) 1.773 2.281 ( -0.793 -1.606 2.571) 3.134 2.342 ( -2.227 -2.796 -3.331) 4.886 2.362 ( 1.404 -0.380 -3.001) 3.334 2.892 ( 3.295 -1.871 5.150) 6.393 3.004 ( -2.075 -0.844 6.299) 6.685 3.120 ( 1.343 0.506 -11.821) 11.908 4.227 ( 4.926 -1.415 6.848) 8.553 4.544 ( 1.807 1.056 -2.989) 3.648 7.916 ( -0.395 -0.567 6.019) 6.058 8.076 ( -0.040 -0.106 4.150) 4.151 9.947 ( 1.656 4.040 -4.891) 6.556 10.041 ( -4.131 8.635 3.164) 10.082 10.524 ( -7.618 -16.297 -3.067) 18.250 11.887 ( -4.998 4.957 -9.944) 12.184 ======================= Grid point 68 (54/80) ======================= q-point: ( 0.30 -0.16 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 7.369 4.290 3.055) 9.057 0.747 ( 0.972 -5.195 5.959) 7.965 1.017 ( 6.705 3.689 15.283) 17.091 1.179 ( -6.040 0.204 1.017) 6.128 1.241 ( -1.654 0.377 -2.255) 2.822 1.372 ( -2.906 -6.617 -2.066) 7.516 1.517 ( -0.686 0.045 5.553) 5.595 1.600 ( -6.707 -1.780 -0.424) 6.952 1.752 ( 3.961 6.764 0.890) 7.889 1.906 ( -1.084 0.165 1.468) 1.832 1.995 ( -3.048 1.377 -3.252) 4.665 2.050 ( -1.321 4.351 -1.162) 4.694 2.151 ( 3.149 1.818 -6.701) 7.624 2.202 ( 1.967 0.653 -4.185) 4.670 2.250 ( 0.584 0.317 -0.823) 1.058 2.280 ( 1.293 -4.851 -0.636) 5.061 2.290 ( 1.926 -0.475 -0.595) 2.071 2.355 ( -1.425 -1.291 -1.547) 2.468 2.476 ( -0.039 -0.779 -5.415) 5.471 2.728 ( -0.350 -0.026 10.861) 10.866 2.822 ( 1.069 -2.393 9.421) 9.779 3.475 ( 2.673 -0.669 -16.844) 17.068 4.143 ( 4.996 -1.122 11.669) 12.743 4.639 ( 1.926 0.597 -2.192) 2.978 7.782 ( -0.643 -0.112 5.000) 5.042 7.984 ( 0.313 -0.238 4.088) 4.107 9.445 ( -1.271 -1.151 25.394) 25.452 10.196 ( -9.039 14.055 -10.562) 19.768 10.689 ( -4.151 -11.757 -16.340) 20.554 11.970 ( -5.020 2.652 -6.926) 8.956 ======================= Grid point 69 (55/80) ======================= q-point: ( 0.16 -0.16 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 6.985 -0.364 -0.000) 6.995 0.851 ( -1.433 4.199 -0.000) 4.437 0.914 ( 5.252 0.771 -0.000) 5.309 0.997 ( -0.743 -2.080 0.000) 2.208 1.222 ( -2.991 3.189 -0.000) 4.372 1.435 ( 0.474 -9.319 0.000) 9.331 1.452 ( -4.783 -0.197 0.000) 4.787 1.482 ( 1.717 -0.659 -0.000) 1.840 1.777 ( -4.535 -2.063 0.000) 4.982 1.826 ( 0.923 6.465 -0.000) 6.531 1.992 ( -1.419 1.649 -0.000) 2.176 2.017 ( -1.795 0.347 0.000) 1.829 2.207 ( -3.937 -0.501 0.000) 3.968 2.287 ( 2.739 0.845 -0.000) 2.866 2.301 ( 1.860 -0.048 -0.000) 1.861 2.327 ( 0.935 -0.845 0.000) 1.260 2.371 ( 3.359 0.584 -0.000) 3.410 2.433 ( 3.264 0.479 -0.000) 3.299 2.571 ( 0.220 0.065 -0.000) 0.229 2.596 ( -0.431 0.008 0.000) 0.431 2.627 ( -0.673 -1.598 0.000) 1.734 3.887 ( 3.751 -1.721 -0.000) 4.127 3.912 ( 0.276 -0.097 -0.000) 0.293 4.690 ( 0.562 0.159 -0.000) 0.584 7.715 ( -0.322 0.060 0.000) 0.328 7.944 ( 0.363 -0.143 -0.000) 0.390 9.146 ( 0.009 -0.011 0.000) 0.014 10.006 ( -15.417 9.479 -0.000) 18.098 10.946 ( 6.777 -7.611 0.000) 10.191 11.967 ( -3.271 0.920 0.000) 3.398 ======================= Grid point 74 (56/80) ======================= q-point: ( 0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -0.000 4.579 11.336) 12.225 0.703 ( -0.000 6.349 21.091) 22.026 0.991 ( 0.000 -11.765 5.328) 12.915 1.018 ( -0.000 16.870 6.557) 18.099 1.402 ( 0.000 0.818 -2.572) 2.699 1.422 ( 0.000 -4.723 -2.367) 5.283 1.565 ( 0.000 -1.167 1.214) 1.684 1.671 ( 0.000 -3.882 -2.219) 4.471 1.827 ( 0.000 1.677 -3.144) 3.563 1.898 ( -0.000 4.044 -2.381) 4.693 1.972 ( -0.000 1.094 2.414) 2.651 1.977 ( -0.000 5.025 -4.520) 6.759 2.004 ( -0.000 2.447 -2.962) 3.842 2.126 ( -0.000 0.513 0.499) 0.716 2.129 ( -0.000 -1.074 6.965) 7.048 2.239 ( -0.000 0.898 1.662) 1.890 2.335 ( 0.000 -3.905 -1.073) 4.049 2.456 ( 0.000 -0.259 -8.022) 8.026 2.535 ( 0.000 -1.232 -2.045) 2.388 2.782 ( -0.000 -2.796 6.907) 7.452 2.914 ( 0.000 -2.982 1.417) 3.301 3.397 ( 0.000 -1.280 -13.130) 13.192 4.043 ( -0.000 -1.729 8.810) 8.978 4.559 ( 0.000 1.705 -2.461) 2.994 7.802 ( -0.000 -0.221 5.439) 5.444 7.986 ( -0.000 -0.619 4.132) 4.178 9.611 ( -0.000 -8.240 31.019) 32.095 9.970 ( -0.000 7.701 -5.214) 9.300 11.131 ( 0.000 -3.947 -18.059) 18.485 11.997 ( -0.000 5.925 -6.341) 8.678 ======================= Grid point 75 (57/80) ======================= q-point: ( 0.18 -0.18 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 4.726 8.048 -0.000) 9.333 0.446 ( 11.618 4.927 -0.000) 12.619 0.872 ( -2.429 -7.601 0.000) 7.979 1.091 ( 6.369 14.603 -0.000) 15.931 1.381 ( -7.042 -2.417 0.000) 7.446 1.434 ( 1.320 -2.379 0.000) 2.721 1.475 ( -3.901 -0.094 0.000) 3.903 1.758 ( 0.655 -10.501 0.000) 10.522 1.804 ( -9.037 -0.995 0.000) 9.092 1.828 ( -0.771 5.471 -0.000) 5.525 1.989 ( 1.229 5.372 -0.000) 5.511 2.025 ( 1.625 7.708 -0.000) 7.878 2.066 ( 0.111 1.751 -0.000) 1.754 2.145 ( 4.669 0.061 -0.000) 4.669 2.160 ( 8.288 0.005 -0.000) 8.288 2.249 ( 2.598 -0.118 -0.000) 2.600 2.352 ( 0.046 -3.635 0.000) 3.635 2.540 ( 0.780 0.130 -0.000) 0.791 2.614 ( -2.393 -4.255 0.000) 4.882 2.618 ( -0.424 0.032 0.000) 0.425 2.813 ( -9.377 -6.492 0.000) 11.405 3.663 ( 7.194 -2.986 -0.000) 7.789 3.911 ( 0.072 -0.531 0.000) 0.536 4.608 ( 1.890 1.434 -0.000) 2.372 7.734 ( -0.476 0.154 0.000) 0.500 7.938 ( 0.203 -0.646 0.000) 0.677 9.148 ( -0.029 -0.062 0.000) 0.069 10.117 ( 4.664 8.138 -0.000) 9.379 11.222 ( -12.040 -2.732 0.000) 12.347 12.043 ( -2.260 4.803 -0.000) 5.308 ======================= Grid point 78 (58/80) ======================= q-point: (-0.25 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -1.999 -0.658 -4.642) 5.097 1.011 ( -0.296 1.155 1.385) 1.828 1.099 ( 3.885 -0.187 -3.252) 5.069 1.130 ( 2.067 0.309 -0.646) 2.188 1.432 ( -0.601 -0.585 -6.703) 6.755 1.515 ( -0.952 -2.776 -4.442) 5.324 1.548 ( 0.737 1.339 -3.910) 4.198 1.611 ( -0.322 0.214 3.588) 3.609 1.650 ( 0.801 0.043 8.943) 8.979 1.743 ( -1.230 1.569 9.698) 9.901 1.930 ( 1.019 -0.888 -4.595) 4.789 2.017 ( -0.072 -1.574 1.444) 2.137 2.025 ( 0.146 -1.159 0.046) 1.169 2.058 ( 1.047 2.698 2.359) 3.733 2.268 ( -0.249 0.255 -2.073) 2.103 2.310 ( -0.757 -0.630 1.865) 2.109 2.347 ( -0.279 0.699 -3.179) 3.267 2.401 ( -0.556 0.036 1.378) 1.486 2.431 ( 0.122 0.046 -13.478) 13.479 2.769 ( -0.342 0.077 16.492) 16.495 3.117 ( -0.595 -1.216 -5.938) 6.091 3.173 ( -0.954 1.148 -0.973) 1.782 4.520 ( -1.849 0.268 -2.561) 3.170 4.563 ( -1.413 -0.261 1.964) 2.434 8.023 ( 0.309 0.351 -4.235) 4.261 8.078 ( 0.414 -0.299 0.940) 1.070 9.678 ( 0.592 -0.321 -2.957) 3.033 9.859 ( -2.049 -1.334 14.475) 14.680 10.755 ( 5.920 4.025 -26.040) 27.006 11.245 ( 3.356 -2.468 20.459) 20.879 ======================= Grid point 89 (59/80) ======================= q-point: (-0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.000 0.000 -9.989) 9.989 0.966 ( 0.000 0.000 -11.697) 11.697 1.338 ( 0.000 0.000 -2.263) 2.263 1.343 ( -0.000 -0.000 7.644) 7.644 1.381 ( -0.000 -0.000 1.977) 1.977 1.509 ( -0.000 -0.000 8.895) 8.895 1.520 ( -0.000 -0.000 2.315) 2.315 1.589 ( 0.000 0.000 -1.136) 1.136 1.706 ( 0.000 0.000 -7.280) 7.280 1.846 ( 0.000 0.000 -4.241) 4.241 1.891 ( 0.000 0.000 -11.270) 11.270 1.931 ( -0.000 -0.000 8.445) 8.445 2.020 ( 0.000 0.000 -1.198) 1.198 2.141 ( 0.000 0.000 -4.527) 4.527 2.183 ( -0.000 -0.000 0.024) 0.024 2.294 ( -0.000 -0.000 2.402) 2.402 2.319 ( -0.000 -0.000 2.323) 2.323 2.377 ( -0.000 -0.000 1.977) 1.977 2.586 ( 0.000 0.000 -6.968) 6.968 2.730 ( -0.000 -0.000 16.788) 16.788 2.894 ( 0.000 0.000 -2.519) 2.519 3.158 ( 0.000 0.000 -4.474) 4.474 4.376 ( -0.000 -0.000 4.199) 4.199 4.393 ( 0.000 0.000 -4.564) 4.564 8.072 ( 0.000 0.000 -4.528) 4.528 8.090 ( -0.000 -0.000 1.290) 1.290 9.664 ( 0.000 0.000 -2.484) 2.484 9.733 ( -0.000 -0.000 1.097) 1.097 11.288 ( -0.000 -0.000 19.041) 19.041 11.634 ( 0.000 0.000 -7.355) 7.355 ======================= Grid point 90 (60/80) ======================= q-point: (-0.36 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.758 -0.000 1.735) 1.893 1.097 ( -3.028 0.000 3.992) 5.011 1.164 ( -0.517 0.000 1.480) 1.568 1.194 ( -5.024 0.000 2.551) 5.634 1.401 ( 2.694 -0.000 4.022) 4.841 1.472 ( 1.043 -0.000 4.765) 4.878 1.544 ( -0.519 0.000 -9.575) 9.589 1.571 ( 0.129 -0.000 -2.185) 2.188 1.819 ( -0.420 0.000 0.959) 1.047 1.842 ( -0.576 0.000 -6.058) 6.085 1.923 ( -3.926 0.000 -5.540) 6.790 1.994 ( 1.829 -0.000 6.245) 6.507 2.099 ( 2.662 -0.000 -3.552) 4.439 2.154 ( -3.341 0.000 -1.671) 3.736 2.198 ( -1.634 0.000 4.201) 4.508 2.217 ( 0.524 -0.000 -1.087) 1.207 2.307 ( 3.369 -0.000 1.974) 3.904 2.358 ( 1.348 -0.000 1.145) 1.768 2.432 ( 0.036 0.000 10.863) 10.863 2.791 ( -1.194 0.000 -13.873) 13.924 2.942 ( 4.076 -0.000 1.365) 4.298 3.174 ( -0.466 0.000 3.444) 3.475 4.331 ( 4.726 -0.000 4.509) 6.532 4.492 ( 1.984 -0.000 -2.981) 3.580 8.022 ( -0.322 0.000 4.410) 4.421 8.123 ( -0.439 0.000 -0.246) 0.503 9.805 ( 0.703 -0.000 -7.662) 7.694 9.834 ( -3.172 0.000 -15.429) 15.752 10.780 ( -3.713 0.000 26.112) 26.375 11.721 ( -8.377 0.000 -10.573) 13.490 ======================= Grid point 91 (61/80) ======================= q-point: ( 0.50 -0.21 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 3.614 -0.000 6.938) 7.822 0.867 ( -1.527 0.000 8.872) 9.002 1.163 ( -1.365 0.000 -2.898) 3.203 1.174 ( -0.464 0.000 -1.064) 1.161 1.327 ( -4.364 0.000 5.295) 6.862 1.350 ( 3.939 -0.000 6.004) 7.181 1.621 ( -6.545 0.000 1.929) 6.824 1.621 ( -0.806 0.000 2.772) 2.887 1.826 ( -1.503 0.000 -2.682) 3.074 1.877 ( 3.953 -0.000 3.675) 5.398 1.941 ( -0.970 0.000 -3.763) 3.887 1.972 ( 0.061 -0.000 -8.116) 8.116 2.132 ( -0.299 0.000 1.010) 1.054 2.179 ( -0.632 0.000 -3.712) 3.765 2.186 ( 0.214 -0.000 -2.479) 2.488 2.210 ( -1.363 0.000 2.699) 3.024 2.269 ( -1.752 0.000 0.422) 1.802 2.361 ( 4.356 -0.000 0.513) 4.386 2.393 ( 1.996 -0.000 -1.470) 2.479 2.950 ( -1.505 0.000 6.814) 6.978 2.960 ( 4.484 -0.000 6.162) 7.621 3.144 ( 0.394 -0.000 -12.347) 12.353 4.329 ( 6.022 -0.000 7.024) 9.252 4.591 ( 1.963 -0.000 -2.679) 3.321 7.903 ( -0.299 0.000 6.120) 6.127 8.074 ( -0.232 0.000 3.662) 3.669 10.033 ( 3.284 -0.000 18.738) 19.024 10.065 ( -13.772 0.000 -18.461) 23.032 10.163 ( -1.004 0.000 -3.522) 3.662 11.797 ( -7.897 0.000 -11.713) 14.126 ======================= Grid point 93 (62/80) ======================= q-point: ( 0.36 -0.21 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 4.392 -0.000 4.094) 6.004 0.874 ( 10.851 -0.000 -0.624) 10.869 1.023 ( -9.319 0.000 6.681) 11.466 1.173 ( -2.300 0.000 9.719) 9.987 1.227 ( -1.220 0.000 -2.248) 2.557 1.228 ( 2.959 -0.000 0.502) 3.002 1.466 ( -2.403 0.000 -0.850) 2.549 1.522 ( 0.979 -0.000 3.774) 3.898 1.833 ( -9.360 0.000 4.868) 10.550 1.878 ( -0.693 0.000 -4.048) 4.107 1.922 ( 2.082 -0.000 0.466) 2.133 2.085 ( -0.975 0.000 2.740) 2.908 2.196 ( -0.423 0.000 -6.449) 6.463 2.197 ( -2.477 0.000 -2.705) 3.667 2.227 ( 1.991 -0.000 -8.225) 8.462 2.272 ( 2.621 -0.000 -2.616) 3.703 2.323 ( 1.855 -0.000 -2.767) 3.331 2.419 ( 2.609 -0.000 0.152) 2.613 2.484 ( 1.810 -0.000 -3.266) 3.734 2.724 ( -0.249 0.000 9.929) 9.932 2.828 ( 1.447 -0.000 11.378) 11.470 3.506 ( 1.087 -0.000 -18.361) 18.393 4.212 ( 2.722 -0.000 12.815) 13.101 4.668 ( 0.417 -0.000 -2.025) 2.067 7.773 ( -0.137 0.000 5.092) 5.094 7.988 ( 0.210 -0.000 3.776) 3.782 9.428 ( 0.289 0.000 24.429) 24.430 10.025 ( -17.270 0.000 -7.903) 18.992 10.661 ( 9.446 -0.000 -17.220) 19.641 11.891 ( -4.566 0.000 -7.846) 9.078 ======================= Grid point 94 (63/80) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -12.503 0.000 0.000) 12.503 0.866 ( -9.356 0.000 0.000) 9.356 0.960 ( 10.928 -0.000 -0.000) 10.928 1.076 ( -0.340 0.000 0.000) 0.340 1.249 ( 0.823 -0.000 -0.000) 0.823 1.337 ( 0.826 -0.000 -0.000) 0.826 1.479 ( 6.725 -0.000 -0.000) 6.725 1.506 ( 0.724 -0.000 -0.000) 0.724 1.588 ( -5.332 0.000 0.000) 5.332 1.931 ( 0.235 -0.000 -0.000) 0.235 1.938 ( -1.479 0.000 0.000) 1.479 1.996 ( -0.295 0.000 0.000) 0.295 2.136 ( -4.240 0.000 0.000) 4.240 2.304 ( -1.559 0.000 0.000) 1.559 2.362 ( 3.180 -0.000 -0.000) 3.180 2.376 ( 0.841 -0.000 -0.000) 0.841 2.447 ( 5.472 -0.000 -0.000) 5.472 2.483 ( 0.204 -0.000 -0.000) 0.204 2.567 ( -0.545 0.000 0.000) 0.545 2.594 ( 0.326 -0.000 -0.000) 0.326 2.612 ( 1.158 -0.000 -0.000) 1.158 3.879 ( -2.568 0.000 0.000) 2.568 3.917 ( 0.289 -0.000 -0.000) 0.289 4.679 ( -1.639 0.000 0.000) 1.639 7.714 ( 0.165 -0.000 -0.000) 0.165 7.949 ( 0.262 -0.000 -0.000) 0.262 9.147 ( 0.052 -0.000 -0.000) 0.052 9.873 ( -4.224 0.000 0.000) 4.224 11.042 ( 8.065 -0.000 -0.000) 8.065 11.920 ( -1.534 0.000 0.000) 1.534 ======================= Grid point 97 (64/80) ======================= q-point: ( 0.52 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -0.000 -0.323 10.725) 10.730 0.991 ( -0.000 -5.019 8.749) 10.086 1.099 ( -0.000 4.996 3.894) 6.334 1.254 ( -0.000 -0.616 7.221) 7.247 1.277 ( 0.000 -5.041 -1.207) 5.183 1.518 ( 0.000 -0.989 -3.389) 3.530 1.584 ( 0.000 -1.907 -0.578) 1.993 1.605 ( -0.000 8.645 10.116) 13.307 1.790 ( 0.000 -1.132 -8.921) 8.992 1.804 ( -0.000 3.034 -2.467) 3.911 1.972 ( -0.000 2.176 1.047) 2.415 2.009 ( 0.000 2.891 -5.499) 6.213 2.098 ( -0.000 2.191 -0.259) 2.207 2.139 ( -0.000 3.458 1.756) 3.879 2.183 ( 0.000 -3.190 2.004) 3.767 2.259 ( 0.000 -1.521 0.973) 1.806 2.296 ( -0.000 -1.922 3.344) 3.857 2.347 ( 0.000 0.565 -2.525) 2.588 2.373 ( 0.000 -3.616 -6.072) 7.067 2.853 ( -0.000 -2.723 4.604) 5.349 3.037 ( -0.000 0.452 8.648) 8.660 3.098 ( 0.000 -0.122 -13.818) 13.818 4.175 ( -0.000 -1.652 6.740) 6.940 4.525 ( 0.000 1.242 -3.104) 3.343 7.920 ( -0.000 -0.589 5.981) 6.009 8.076 ( -0.000 -0.223 4.419) 4.425 9.934 ( 0.000 4.272 -8.384) 9.409 10.078 ( -0.000 7.783 9.178) 12.034 10.605 ( 0.000 -16.400 -6.611) 17.682 11.937 ( 0.000 5.504 -8.983) 10.535 ======================= Grid point 98 (65/80) ======================= q-point: ( 0.38 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 1.197 3.083 7.483) 8.181 0.777 ( -2.761 -4.848 7.538) 9.378 0.874 ( 6.930 1.951 19.997) 21.254 1.217 ( 1.017 1.112 -3.832) 4.118 1.296 ( -2.965 -2.730 -3.166) 5.126 1.456 ( -5.946 -2.265 -0.772) 6.410 1.529 ( 0.760 5.138 5.453) 7.531 1.636 ( 1.817 -0.454 0.069) 1.874 1.781 ( -5.876 2.684 -1.353) 6.599 1.922 ( -0.528 -0.311 0.471) 0.772 2.009 ( 1.195 3.600 -3.147) 4.929 2.071 ( 0.977 0.853 -4.878) 5.047 2.093 ( 0.160 3.102 -2.520) 4.000 2.163 ( 2.200 1.975 0.244) 2.966 2.195 ( 4.450 3.226 0.895) 5.568 2.250 ( 1.628 -1.770 1.041) 2.621 2.266 ( -0.228 -2.974 -0.665) 3.056 2.419 ( -3.218 -2.774 -4.608) 6.268 2.481 ( -0.709 -2.275 -6.443) 6.870 2.740 ( -0.329 -0.527 9.052) 9.073 2.812 ( -0.482 -4.308 8.956) 9.950 3.414 ( 3.195 -0.914 -13.728) 14.124 4.054 ( 3.670 -1.215 9.402) 10.166 4.603 ( 1.611 0.997 -2.383) 3.044 7.794 ( -0.480 -0.163 4.961) 4.987 7.978 ( 0.299 -0.437 4.285) 4.317 9.483 ( -2.493 -2.052 27.676) 27.864 10.180 ( 6.619 7.050 -7.762) 12.400 10.923 ( -14.649 -4.105 -21.003) 25.934 12.057 ( -3.538 3.771 -5.857) 7.813 ======================= Grid point 99 (66/80) ======================= q-point: ( 0.23 -0.23 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 3.425 3.392 -0.000) 4.821 0.729 ( 6.905 -3.822 -0.000) 7.892 0.736 ( 11.385 2.023 -0.000) 11.563 1.176 ( -11.152 1.116 0.000) 11.207 1.285 ( -3.328 2.130 -0.000) 3.951 1.419 ( 0.106 -7.687 0.000) 7.688 1.437 ( 2.462 -1.321 -0.000) 2.795 1.607 ( -9.465 -0.619 0.000) 9.485 1.725 ( 4.620 4.896 -0.000) 6.731 1.887 ( -1.771 3.540 -0.000) 3.958 2.043 ( -3.405 2.743 -0.000) 4.373 2.061 ( -2.564 0.954 0.000) 2.736 2.213 ( 2.064 6.442 -0.000) 6.765 2.238 ( 4.528 -0.165 -0.000) 4.531 2.263 ( 0.940 -2.144 0.000) 2.341 2.300 ( 2.214 -4.211 0.000) 4.758 2.325 ( 6.997 1.212 -0.000) 7.101 2.397 ( -5.862 -4.999 0.000) 7.704 2.560 ( 0.860 0.118 -0.000) 0.868 2.608 ( -0.673 0.041 0.000) 0.674 2.645 ( -1.168 -2.804 0.000) 3.038 3.767 ( 7.980 -2.198 -0.000) 8.278 3.907 ( 0.257 -0.270 0.000) 0.372 4.665 ( 1.801 0.553 -0.000) 1.884 7.725 ( -0.632 0.098 0.000) 0.640 7.935 ( 0.452 -0.336 0.000) 0.563 9.146 ( -0.016 -0.031 0.000) 0.035 10.316 ( -9.759 16.231 -0.000) 18.939 10.878 ( -4.707 -12.943 0.000) 13.773 12.044 ( -4.413 2.411 0.000) 5.029 ======================= Grid point 105 (67/80) ======================= q-point: ( 0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.312 ( -0.000 7.212 -0.000) 7.212 0.341 ( -0.000 7.303 -0.000) 7.303 0.931 ( 0.000 -12.606 0.000) 12.606 0.992 ( -0.000 24.402 -0.000) 24.402 1.420 ( 0.000 -2.575 0.000) 2.575 1.451 ( 0.000 -4.233 0.000) 4.233 1.552 ( 0.000 -1.148 0.000) 1.148 1.702 ( 0.000 -4.282 0.000) 4.282 1.899 ( -0.000 1.006 -0.000) 1.006 1.923 ( -0.000 6.162 -0.000) 6.162 1.939 ( 0.000 -2.260 0.000) 2.260 2.004 ( -0.000 1.781 -0.000) 1.781 2.022 ( -0.000 7.355 -0.000) 7.355 2.064 ( -0.000 1.119 -0.000) 1.119 2.114 ( -0.000 1.528 -0.000) 1.528 2.220 ( -0.000 1.700 -0.000) 1.700 2.351 ( 0.000 -3.839 0.000) 3.839 2.531 ( -0.000 0.072 -0.000) 0.072 2.622 ( -0.000 0.016 -0.000) 0.016 2.634 ( 0.000 -3.392 0.000) 3.392 2.934 ( 0.000 -11.181 0.000) 11.181 3.576 ( 0.000 -2.717 0.000) 2.717 3.910 ( 0.000 -0.574 0.000) 0.574 4.589 ( -0.000 1.715 -0.000) 1.715 7.739 ( -0.000 0.171 -0.000) 0.171 7.936 ( 0.000 -0.722 0.000) 0.722 9.148 ( 0.000 -0.069 0.000) 0.069 10.029 ( -0.000 8.210 -0.000) 8.210 11.374 ( 0.000 -0.392 0.000) 0.392 12.066 ( -0.000 5.281 -0.000) 5.281 ======================= Grid point 120 (68/80) ======================= q-point: (-0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -0.000 -0.000 0.587) 0.587 1.138 ( 0.000 0.000 -3.245) 3.245 1.160 ( -0.000 -0.000 9.622) 9.622 1.275 ( -0.000 -0.000 6.152) 6.152 1.351 ( -0.000 -0.000 1.366) 1.366 1.460 ( -0.000 -0.000 1.013) 1.013 1.549 ( 0.000 0.000 -10.714) 10.714 1.573 ( -0.000 -0.000 0.905) 0.905 1.823 ( -0.000 -0.000 0.975) 0.975 1.839 ( 0.000 0.000 -4.140) 4.140 1.970 ( 0.000 0.000 -5.976) 5.976 1.980 ( -0.000 -0.000 7.353) 7.353 2.063 ( 0.000 0.000 -4.353) 4.353 2.194 ( 0.000 0.000 -2.582) 2.582 2.209 ( 0.000 0.000 -1.740) 1.740 2.220 ( -0.000 -0.000 4.222) 4.222 2.267 ( -0.000 -0.000 2.527) 2.527 2.343 ( -0.000 -0.000 1.075) 1.075 2.432 ( -0.000 -0.000 9.858) 9.858 2.805 ( 0.000 0.000 -13.142) 13.142 2.899 ( -0.000 -0.000 1.907) 1.907 3.179 ( -0.000 -0.000 2.806) 2.806 4.281 ( -0.000 -0.000 4.990) 4.990 4.472 ( 0.000 0.000 -3.224) 3.224 8.025 ( -0.000 -0.000 4.468) 4.468 8.127 ( 0.000 0.000 -0.136) 0.136 9.799 ( 0.000 0.000 -6.656) 6.656 9.868 ( 0.000 0.000 -18.183) 18.183 10.819 ( -0.000 -0.000 26.033) 26.033 11.806 ( 0.000 0.000 -8.797) 8.797 ======================= Grid point 121 (69/80) ======================= q-point: ( 0.57 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -0.342 0.000 9.218) 9.224 0.913 ( -2.824 0.000 9.827) 10.224 1.161 ( 1.551 -0.000 -0.038) 1.551 1.196 ( -2.242 0.000 -2.255) 3.180 1.281 ( 2.871 -0.000 10.418) 10.806 1.420 ( -5.499 0.000 0.236) 5.504 1.616 ( 1.821 -0.000 -0.525) 1.895 1.720 ( -1.750 0.000 2.936) 3.418 1.777 ( 3.671 -0.000 -0.415) 3.694 1.856 ( -1.086 0.000 -4.080) 4.222 1.962 ( -0.888 0.000 -4.583) 4.668 1.987 ( -1.950 0.000 -0.531) 2.021 2.127 ( 0.723 -0.000 0.983) 1.220 2.186 ( -0.140 0.000 -4.187) 4.189 2.212 ( -0.133 0.000 1.553) 1.558 2.217 ( -1.854 0.000 -1.453) 2.355 2.269 ( 4.595 -0.000 1.462) 4.822 2.316 ( -2.522 0.000 -0.057) 2.523 2.363 ( 1.095 -0.000 -1.911) 2.203 2.873 ( 4.089 -0.000 4.873) 6.361 2.995 ( -2.954 0.000 6.425) 7.071 3.125 ( 1.592 -0.000 -10.684) 10.802 4.214 ( 5.126 -0.000 6.848) 8.554 4.554 ( 1.644 -0.000 -2.933) 3.362 7.911 ( -0.355 0.000 5.888) 5.898 8.075 ( 0.069 0.000 4.371) 4.372 9.983 ( 1.323 -0.000 -2.383) 2.726 10.185 ( -0.503 0.000 23.934) 23.939 10.311 ( -10.355 0.000 -28.007) 29.860 11.933 ( -5.519 0.000 -9.214) 10.741 ======================= Grid point 123 (70/80) ======================= q-point: ( 0.43 -0.29 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 8.740 -0.000 1.598) 8.885 0.695 ( 0.367 -0.000 6.757) 6.767 1.059 ( 8.328 -0.000 18.315) 20.119 1.189 ( -5.223 0.000 -0.795) 5.283 1.247 ( -0.766 0.000 -4.225) 4.294 1.283 ( -5.794 0.000 -0.660) 5.832 1.516 ( -0.865 0.000 6.086) 6.147 1.585 ( -7.785 0.000 -0.636) 7.811 1.840 ( 3.630 -0.000 3.242) 4.866 1.899 ( -1.332 0.000 -3.884) 4.106 2.007 ( -5.540 0.000 -2.785) 6.201 2.099 ( -0.328 0.000 1.764) 1.794 2.161 ( 3.992 -0.000 -9.057) 9.898 2.194 ( 0.120 -0.000 -2.218) 2.221 2.233 ( 1.887 -0.000 -0.836) 2.064 2.237 ( -0.920 0.000 -1.706) 1.938 2.301 ( -0.537 0.000 -1.568) 1.657 2.357 ( 3.635 -0.000 -0.298) 3.647 2.462 ( 0.572 -0.000 -5.313) 5.344 2.729 ( -0.653 0.000 11.443) 11.461 2.795 ( 2.029 -0.000 8.905) 9.133 3.468 ( 2.830 -0.000 -16.277) 16.521 4.131 ( 5.086 -0.000 11.670) 12.731 4.645 ( 1.721 -0.000 -2.161) 2.763 7.781 ( -0.596 0.000 4.852) 4.889 7.982 ( 0.421 -0.000 4.184) 4.205 9.435 ( -1.030 0.000 25.035) 25.056 10.446 ( -24.626 0.000 -15.276) 28.979 10.461 ( 11.186 -0.000 -12.784) 16.987 11.995 ( -5.719 0.000 -6.707) 8.814 ======================= Grid point 125 (71/80) ======================= q-point: ( 0.29 -0.29 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 6.507 -0.000 -0.000) 6.507 0.921 ( 4.440 -0.000 -0.000) 4.440 0.942 ( 10.607 -0.000 -0.000) 10.607 0.948 ( -12.007 0.000 0.000) 12.007 1.259 ( -1.731 0.000 0.000) 1.731 1.328 ( 1.187 -0.000 -0.000) 1.187 1.451 ( -4.573 0.000 0.000) 4.573 1.475 ( 2.347 -0.000 -0.000) 2.347 1.754 ( -8.213 0.000 0.000) 8.213 1.929 ( -1.473 0.000 0.000) 1.473 1.955 ( -0.385 0.000 0.000) 0.385 2.020 ( -2.130 0.000 0.000) 2.130 2.214 ( -3.511 0.000 0.000) 3.511 2.290 ( 3.739 -0.000 -0.000) 3.739 2.301 ( 1.921 -0.000 -0.000) 1.921 2.343 ( 1.998 -0.000 -0.000) 1.998 2.356 ( 3.763 -0.000 -0.000) 3.763 2.448 ( 3.683 -0.000 -0.000) 3.683 2.571 ( 0.181 -0.000 -0.000) 0.181 2.596 ( -0.467 0.000 0.000) 0.467 2.607 ( -0.229 0.000 0.000) 0.229 3.868 ( 3.870 -0.000 -0.000) 3.870 3.911 ( 0.373 -0.000 -0.000) 0.373 4.691 ( 0.381 -0.000 -0.000) 0.381 7.716 ( -0.346 0.000 0.000) 0.346 7.942 ( 0.467 -0.000 -0.000) 0.467 9.146 ( 0.020 -0.000 -0.000) 0.020 10.115 ( -20.739 0.000 0.000) 20.739 10.857 ( 11.325 -0.000 -0.000) 11.325 11.975 ( -4.080 0.000 0.000) 4.080 ======================= Grid point 129 (72/80) ======================= q-point: ( 0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( -0.000 2.123 8.962) 9.210 0.786 ( -0.000 3.263 24.372) 24.589 0.819 ( 0.000 -6.998 6.671) 9.668 1.200 ( 0.000 2.902 -5.037) 5.813 1.330 ( 0.000 -4.788 -2.852) 5.573 1.501 ( -0.000 7.611 3.332) 8.309 1.552 ( -0.000 1.521 -0.353) 1.561 1.602 ( 0.000 -2.905 -1.006) 3.074 1.867 ( -0.000 2.973 -1.768) 3.459 1.905 ( 0.000 -0.937 -1.809) 2.037 1.989 ( 0.000 0.096 -4.257) 4.258 2.066 ( -0.000 6.482 1.545) 6.663 2.106 ( 0.000 -1.806 0.276) 1.827 2.132 ( -0.000 5.914 -0.611) 5.945 2.135 ( -0.000 0.524 -0.139) 0.542 2.234 ( 0.000 -1.681 0.947) 1.929 2.270 ( 0.000 -1.716 -0.646) 1.834 2.447 ( 0.000 -0.632 -6.551) 6.581 2.496 ( 0.000 -3.332 -4.652) 5.722 2.738 ( -0.000 -1.851 5.954) 6.235 2.826 ( -0.000 -5.274 10.040) 11.341 3.377 ( 0.000 -0.821 -11.946) 11.974 4.016 ( -0.000 -1.140 7.987) 8.068 4.586 ( 0.000 1.182 -2.480) 2.747 7.798 ( -0.000 -0.158 4.937) 4.940 7.974 ( -0.000 -0.524 4.322) 4.354 9.516 ( -0.000 -3.024 29.962) 30.115 10.093 ( -0.000 5.363 -5.989) 8.039 11.084 ( 0.000 -1.621 -24.250) 24.304 12.092 ( -0.000 4.162 -5.370) 6.794 ======================= Grid point 130 (73/80) ======================= q-point: ( 0.30 -0.30 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 6.386 4.544 -0.000) 7.837 0.522 ( 9.733 3.233 -0.000) 10.256 0.708 ( -2.624 -7.436 0.000) 7.885 1.330 ( -2.374 7.367 -0.000) 7.740 1.335 ( -3.062 -2.364 0.000) 3.869 1.395 ( 1.636 -1.724 0.000) 2.377 1.475 ( -6.048 -1.019 0.000) 6.133 1.650 ( 2.734 0.854 -0.000) 2.865 1.787 ( -8.832 -0.721 0.000) 8.862 1.895 ( 0.148 2.604 -0.000) 2.609 2.073 ( 0.803 4.466 -0.000) 4.537 2.098 ( 0.305 1.682 -0.000) 1.709 2.141 ( 3.931 -0.472 -0.000) 3.959 2.161 ( 6.280 1.114 -0.000) 6.379 2.195 ( 1.851 7.650 -0.000) 7.871 2.238 ( 1.301 -1.273 0.000) 1.820 2.281 ( 0.043 -2.825 0.000) 2.825 2.523 ( -5.523 -5.817 0.000) 8.021 2.542 ( 0.852 0.088 -0.000) 0.856 2.618 ( -0.399 0.024 0.000) 0.400 2.675 ( -2.082 -7.766 0.000) 8.040 3.612 ( 7.136 -2.287 -0.000) 7.493 3.903 ( 0.147 -0.371 0.000) 0.399 4.631 ( 1.481 0.945 -0.000) 1.757 7.736 ( -0.495 0.115 0.000) 0.508 7.928 ( 0.317 -0.466 0.000) 0.563 9.147 ( -0.018 -0.044 0.000) 0.048 10.267 ( 8.837 7.313 -0.000) 11.470 11.169 ( -18.146 -2.756 0.000) 18.354 12.120 ( -3.047 3.386 -0.000) 4.555 ======================= Grid point 152 (74/80) ======================= q-point: ( 0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -0.000 -0.000 9.086) 9.086 0.948 ( -0.000 -0.000 10.193) 10.193 1.139 ( 0.000 0.000 -0.109) 0.109 1.228 ( 0.000 0.000 -1.301) 1.301 1.250 ( -0.000 -0.000 12.042) 12.042 1.508 ( 0.000 0.000 -3.350) 3.350 1.567 ( 0.000 0.000 -0.253) 0.253 1.687 ( -0.000 -0.000 9.638) 9.638 1.779 ( 0.000 0.000 -9.389) 9.389 1.864 ( 0.000 0.000 -4.659) 4.659 1.972 ( 0.000 0.000 -3.829) 3.829 2.022 ( -0.000 -0.000 3.387) 3.387 2.111 ( 0.000 0.000 -1.142) 1.142 2.189 ( 0.000 0.000 -3.601) 3.601 2.207 ( -0.000 -0.000 1.698) 1.698 2.217 ( -0.000 -0.000 2.108) 2.108 2.244 ( -0.000 -0.000 1.252) 1.252 2.345 ( 0.000 0.000 -2.423) 2.423 2.352 ( 0.000 0.000 -2.324) 2.324 2.827 ( -0.000 -0.000 4.508) 4.508 3.039 ( -0.000 -0.000 10.253) 10.253 3.097 ( 0.000 0.000 -13.907) 13.907 4.160 ( -0.000 -0.000 6.613) 6.613 4.537 ( 0.000 0.000 -3.039) 3.039 7.914 ( -0.000 -0.000 5.834) 5.834 8.074 ( -0.000 -0.000 4.633) 4.633 9.974 ( 0.000 0.000 -9.050) 9.050 10.187 ( -0.000 -0.000 33.528) 33.528 10.418 ( 0.000 0.000 -32.013) 32.013 11.989 ( 0.000 0.000 -8.166) 8.166 ======================= Grid point 154 (75/80) ======================= q-point: ( 0.50 -0.36 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 1.926 -0.000 6.455) 6.737 0.724 ( -2.484 0.000 7.391) 7.797 0.901 ( 7.400 -0.000 21.877) 23.094 1.220 ( 0.278 -0.000 -5.812) 5.819 1.265 ( -1.262 0.000 -3.362) 3.591 1.430 ( -7.615 0.000 -0.578) 7.637 1.556 ( -2.518 0.000 6.002) 6.509 1.661 ( 1.346 -0.000 -1.280) 1.857 1.831 ( -4.006 0.000 1.418) 4.249 1.921 ( -0.504 0.000 -0.678) 0.845 2.051 ( 0.347 -0.000 -4.043) 4.058 2.053 ( 4.171 -0.000 -6.898) 8.061 2.126 ( -0.228 0.000 -0.863) 0.892 2.185 ( 0.821 -0.000 0.084) 0.825 2.195 ( 1.761 -0.000 2.475) 3.037 2.221 ( 2.760 -0.000 1.061) 2.957 2.305 ( 1.140 -0.000 -4.525) 4.666 2.366 ( -5.096 0.000 -2.496) 5.675 2.456 ( 0.235 -0.000 -6.571) 6.576 2.751 ( 2.424 -0.000 6.473) 6.912 2.753 ( -1.598 0.000 13.217) 13.314 3.406 ( 3.187 -0.000 -13.097) 13.480 4.042 ( 3.620 -0.000 9.165) 9.854 4.612 ( 1.448 -0.000 -2.355) 2.764 7.792 ( -0.472 0.000 4.760) 4.784 7.973 ( 0.377 -0.000 4.339) 4.355 9.465 ( -1.957 0.000 27.200) 27.270 10.250 ( 9.735 -0.000 -7.867) 12.516 10.882 ( -18.222 0.000 -22.747) 29.146 12.092 ( -3.915 0.000 -5.511) 6.759 ======================= Grid point 156 (76/80) ======================= q-point: ( 0.36 -0.36 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 1.263 -0.000 -0.000) 1.263 0.729 ( 10.774 -0.000 -0.000) 10.774 0.755 ( 10.852 -0.000 -0.000) 10.852 1.203 ( -13.171 0.000 0.000) 13.171 1.306 ( 0.705 -0.000 -0.000) 0.705 1.313 ( -3.848 0.000 0.000) 3.848 1.424 ( 2.737 -0.000 -0.000) 2.737 1.601 ( -9.414 0.000 0.000) 9.414 1.780 ( 3.329 -0.000 -0.000) 3.329 1.954 ( 0.564 -0.000 -0.000) 0.564 2.047 ( -7.521 0.000 0.000) 7.521 2.070 ( -2.850 0.000 0.000) 2.850 2.231 ( 2.484 -0.000 -0.000) 2.484 2.236 ( 4.609 -0.000 -0.000) 4.609 2.244 ( 1.194 -0.000 -0.000) 1.194 2.308 ( 3.471 -0.000 -0.000) 3.471 2.316 ( -0.517 0.000 0.000) 0.517 2.364 ( 1.975 -0.000 -0.000) 1.975 2.561 ( 0.854 -0.000 -0.000) 0.854 2.608 ( -0.672 0.000 0.000) 0.672 2.610 ( 0.119 -0.000 -0.000) 0.119 3.745 ( 8.147 -0.000 -0.000) 8.147 3.904 ( 0.325 -0.000 -0.000) 0.325 4.670 ( 1.600 -0.000 -0.000) 1.600 7.726 ( -0.644 0.000 0.000) 0.644 7.932 ( 0.532 -0.000 -0.000) 0.532 9.146 ( -0.008 0.000 0.000) 0.008 10.606 ( 14.368 -0.000 -0.000) 14.368 10.620 ( -29.418 0.000 0.000) 29.418 12.067 ( -5.032 0.000 0.000) 5.032 ======================= Grid point 162 (77/80) ======================= q-point: ( 0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( -0.000 4.169 -0.000) 4.169 0.439 ( -0.000 3.656 -0.000) 3.656 0.743 ( 0.000 -7.918 0.000) 7.918 1.342 ( -0.000 12.371 -0.000) 12.371 1.365 ( 0.000 -4.557 0.000) 4.557 1.379 ( 0.000 -1.853 0.000) 1.853 1.566 ( -0.000 4.305 -0.000) 4.305 1.616 ( 0.000 -3.782 0.000) 3.782 1.896 ( 0.000 -1.358 0.000) 1.358 1.907 ( 0.000 -1.285 0.000) 1.285 2.031 ( -0.000 1.164 -0.000) 1.164 2.055 ( -0.000 7.311 -0.000) 7.311 2.072 ( -0.000 2.270 -0.000) 2.270 2.134 ( -0.000 0.755 -0.000) 0.755 2.190 ( -0.000 6.072 -0.000) 6.072 2.225 ( 0.000 -1.388 0.000) 1.388 2.283 ( 0.000 -0.656 0.000) 0.656 2.533 ( -0.000 0.046 -0.000) 0.046 2.575 ( 0.000 -2.795 0.000) 2.795 2.622 ( -0.000 0.012 -0.000) 0.012 2.707 ( 0.000 -13.713 0.000) 13.713 3.534 ( 0.000 -1.711 0.000) 1.711 3.901 ( 0.000 -0.402 0.000) 0.402 4.615 ( -0.000 1.125 -0.000) 1.125 7.741 ( -0.000 0.119 -0.000) 0.119 7.924 ( 0.000 -0.511 0.000) 0.511 9.147 ( 0.000 -0.049 0.000) 0.049 10.160 ( -0.000 5.713 -0.000) 5.713 11.367 ( 0.000 -0.284 0.000) 0.284 12.151 ( -0.000 3.711 -0.000) 3.711 ======================= Grid point 186 (78/80) ======================= q-point: ( 0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -0.000 -0.000 7.813) 7.813 0.754 ( -0.000 -0.000 7.517) 7.517 0.817 ( -0.000 -0.000 24.926) 24.926 1.213 ( 0.000 0.000 -6.813) 6.813 1.282 ( 0.000 0.000 -2.943) 2.943 1.525 ( -0.000 -0.000 2.599) 2.599 1.576 ( 0.000 0.000 -0.473) 0.473 1.629 ( 0.000 0.000 -1.385) 1.385 1.895 ( 0.000 0.000 -1.500) 1.500 1.915 ( -0.000 -0.000 4.218) 4.218 2.015 ( 0.000 0.000 -8.495) 8.495 2.033 ( 0.000 0.000 -1.595) 1.595 2.130 ( 0.000 0.000 -0.748) 0.748 2.174 ( -0.000 -0.000 0.709) 0.709 2.178 ( -0.000 -0.000 3.229) 3.229 2.181 ( -0.000 -0.000 1.344) 1.344 2.298 ( 0.000 0.000 -5.595) 5.595 2.440 ( 0.000 0.000 -5.814) 5.814 2.441 ( 0.000 0.000 -4.563) 4.563 2.721 ( -0.000 -0.000 5.473) 5.473 2.773 ( -0.000 -0.000 14.176) 14.176 3.370 ( 0.000 0.000 -11.485) 11.485 4.006 ( -0.000 -0.000 7.642) 7.642 4.597 ( 0.000 0.000 -2.454) 2.454 7.797 ( -0.000 -0.000 4.729) 4.729 7.969 ( -0.000 -0.000 4.353) 4.353 9.490 ( -0.000 -0.000 29.186) 29.186 10.143 ( 0.000 0.000 -6.304) 6.304 11.069 ( 0.000 0.000 -25.966) 25.966 12.131 ( 0.000 0.000 -4.971) 4.971 ======================= Grid point 188 (79/80) ======================= q-point: ( 0.43 -0.43 0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 7.358 -0.000 -0.000) 7.358 0.552 ( 9.113 -0.000 -0.000) 9.113 0.639 ( -2.374 0.000 0.000) 2.374 1.308 ( -0.762 0.000 0.000) 0.762 1.379 ( 1.763 -0.000 -0.000) 1.763 1.380 ( -4.199 0.000 0.000) 4.199 1.452 ( -10.603 0.000 0.000) 10.603 1.701 ( 4.029 -0.000 -0.000) 4.029 1.781 ( -8.725 0.000 0.000) 8.725 1.924 ( 2.930 -0.000 -0.000) 2.930 2.120 ( -2.050 0.000 0.000) 2.050 2.130 ( -1.610 0.000 0.000) 1.610 2.131 ( 6.052 -0.000 -0.000) 6.052 2.182 ( 4.549 -0.000 -0.000) 4.549 2.190 ( 1.705 -0.000 -0.000) 1.705 2.206 ( 3.918 -0.000 -0.000) 3.918 2.391 ( -2.167 0.000 0.000) 2.167 2.396 ( -6.585 0.000 0.000) 6.585 2.543 ( 0.881 -0.000 -0.000) 0.881 2.593 ( 1.845 -0.000 -0.000) 1.845 2.619 ( -0.389 0.000 0.000) 0.389 3.591 ( 6.835 -0.000 -0.000) 6.835 3.899 ( 0.178 -0.000 -0.000) 0.178 4.639 ( 1.323 -0.000 -0.000) 1.323 7.737 ( -0.497 0.000 0.000) 0.497 7.923 ( 0.359 -0.000 -0.000) 0.359 9.146 ( -0.013 0.000 0.000) 0.013 10.339 ( 11.864 -0.000 -0.000) 11.864 11.141 ( -21.785 0.000 0.000) 21.785 12.152 ( -3.366 0.000 0.000) 3.366 ======================= Grid point 220 (80/80) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.24e-05 6.24e-05 6.24e-05 6.24e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( 0.000 0.000 -0.000) 0.000 0.473 ( 0.000 0.000 0.000) 0.000 0.668 ( 0.000 0.000 -0.000) 0.000 1.320 ( 0.000 0.000 -0.000) 0.000 1.361 ( 0.000 0.000 0.000) 0.000 1.424 ( -0.000 0.000 0.000) 0.000 1.582 ( 0.000 0.000 -0.000) 0.000 1.656 ( -0.000 0.000 0.000) 0.000 1.869 ( -0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 -0.000) 0.000 2.042 ( 0.000 0.000 -0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 -0.000) 0.000 2.163 ( 0.000 0.000 -0.000) 0.000 2.171 ( 0.000 0.000 -0.000) 0.000 2.415 ( -0.000 0.000 0.000) 0.000 2.495 ( -0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 -0.000) 0.000 2.548 ( 0.000 0.000 -0.000) 0.000 2.622 ( 0.000 0.000 -0.000) 0.000 3.519 ( 0.000 0.000 -0.000) 0.000 3.897 ( 0.000 0.000 -0.000) 0.000 4.626 ( -0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 -0.000) 0.000 7.920 ( 0.000 0.000 -0.000) 0.000 9.146 ( 0.000 0.000 -0.000) 0.000 10.213 ( 0.000 0.000 0.000) 0.000 11.365 ( -0.000 0.000 0.000) 0.000 12.185 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/11760 10.0 43.530 27.934 67.892 -0.000 -0.000 -0.000 3/11760 20.0 9.048 6.254 16.521 -0.000 -0.000 -0.000 3/11760 30.0 4.569 3.283 8.813 -0.000 -0.000 -0.000 3/11760 40.0 3.086 2.276 6.297 -0.000 -0.000 -0.000 3/11760 50.0 2.355 1.762 5.037 -0.000 -0.000 -0.000 3/11760 60.0 1.915 1.445 4.248 -0.000 -0.000 -0.000 3/11760 70.0 1.620 1.229 3.694 -0.000 -0.000 -0.000 3/11760 80.0 1.408 1.071 3.279 -0.000 -0.000 -0.000 3/11760 90.0 1.247 0.951 2.955 -0.000 -0.000 -0.000 3/11760 100.0 1.121 0.856 2.694 -0.000 -0.000 -0.000 3/11760 110.0 1.020 0.779 2.479 -0.000 -0.000 -0.000 3/11760 120.0 0.936 0.716 2.297 -0.000 -0.000 -0.000 3/11760 130.0 0.866 0.662 2.142 -0.000 -0.000 -0.000 3/11760 140.0 0.806 0.617 2.007 -0.000 -0.000 -0.000 3/11760 150.0 0.754 0.577 1.889 -0.000 -0.000 -0.000 3/11760 160.0 0.708 0.543 1.784 -0.000 -0.000 -0.000 3/11760 170.0 0.668 0.512 1.691 -0.000 -0.000 -0.000 3/11760 180.0 0.633 0.485 1.607 -0.000 -0.000 -0.000 3/11760 190.0 0.601 0.460 1.531 -0.000 -0.000 -0.000 3/11760 200.0 0.572 0.438 1.461 -0.000 -0.000 -0.000 3/11760 210.0 0.545 0.418 1.398 -0.000 -0.000 -0.000 3/11760 220.0 0.521 0.400 1.340 -0.000 -0.000 -0.000 3/11760 230.0 0.500 0.383 1.286 -0.000 -0.000 -0.000 3/11760 240.0 0.479 0.368 1.237 -0.000 -0.000 -0.000 3/11760 250.0 0.461 0.353 1.191 -0.000 -0.000 -0.000 3/11760 260.0 0.444 0.340 1.148 -0.000 -0.000 -0.000 3/11760 270.0 0.428 0.328 1.109 -0.000 -0.000 -0.000 3/11760 280.0 0.413 0.317 1.072 -0.000 -0.000 -0.000 3/11760 290.0 0.399 0.306 1.037 -0.000 -0.000 -0.000 3/11760 300.0 0.386 0.296 1.004 -0.000 -0.000 -0.000 3/11760 310.0 0.374 0.287 0.974 -0.000 -0.000 -0.000 3/11760 320.0 0.363 0.278 0.945 -0.000 -0.000 -0.000 3/11760 330.0 0.352 0.270 0.918 -0.000 -0.000 -0.000 3/11760 340.0 0.342 0.262 0.892 -0.000 -0.000 -0.000 3/11760 350.0 0.332 0.255 0.868 -0.000 -0.000 -0.000 3/11760 360.0 0.323 0.248 0.844 -0.000 -0.000 -0.000 3/11760 370.0 0.315 0.241 0.823 -0.000 -0.000 -0.000 3/11760 380.0 0.306 0.235 0.802 -0.000 -0.000 -0.000 3/11760 390.0 0.299 0.229 0.782 -0.000 -0.000 -0.000 3/11760 400.0 0.291 0.224 0.763 -0.000 -0.000 -0.000 3/11760 410.0 0.284 0.218 0.745 -0.000 -0.000 -0.000 3/11760 420.0 0.278 0.213 0.728 -0.000 -0.000 -0.000 3/11760 430.0 0.271 0.208 0.712 -0.000 -0.000 -0.000 3/11760 440.0 0.265 0.204 0.696 -0.000 -0.000 -0.000 3/11760 450.0 0.259 0.199 0.681 -0.000 -0.000 -0.000 3/11760 460.0 0.254 0.195 0.667 -0.000 -0.000 -0.000 3/11760 470.0 0.249 0.191 0.653 -0.000 -0.000 -0.000 3/11760 480.0 0.243 0.187 0.640 -0.000 -0.000 -0.000 3/11760 490.0 0.239 0.183 0.627 -0.000 -0.000 -0.000 3/11760 500.0 0.234 0.179 0.615 -0.000 -0.000 -0.000 3/11760 510.0 0.229 0.176 0.603 -0.000 -0.000 -0.000 3/11760 520.0 0.225 0.173 0.591 -0.000 -0.000 -0.000 3/11760 530.0 0.221 0.169 0.581 -0.000 -0.000 -0.000 3/11760 540.0 0.217 0.166 0.570 -0.000 -0.000 -0.000 3/11760 550.0 0.213 0.163 0.560 -0.000 -0.000 -0.000 3/11760 560.0 0.209 0.160 0.550 -0.000 -0.000 -0.000 3/11760 570.0 0.205 0.158 0.541 -0.000 -0.000 -0.000 3/11760 580.0 0.202 0.155 0.531 -0.000 -0.000 -0.000 3/11760 590.0 0.199 0.152 0.523 -0.000 -0.000 -0.000 3/11760 600.0 0.195 0.150 0.514 -0.000 -0.000 -0.000 3/11760 610.0 0.192 0.147 0.506 -0.000 -0.000 -0.000 3/11760 620.0 0.189 0.145 0.498 -0.000 -0.000 -0.000 3/11760 630.0 0.186 0.143 0.490 -0.000 -0.000 -0.000 3/11760 640.0 0.183 0.141 0.482 -0.000 -0.000 -0.000 3/11760 650.0 0.180 0.138 0.475 -0.000 -0.000 -0.000 3/11760 660.0 0.178 0.136 0.468 -0.000 -0.000 -0.000 3/11760 670.0 0.175 0.134 0.461 -0.000 -0.000 -0.000 3/11760 680.0 0.172 0.132 0.454 -0.000 -0.000 -0.000 3/11760 690.0 0.170 0.130 0.448 -0.000 -0.000 -0.000 3/11760 700.0 0.168 0.129 0.442 -0.000 -0.000 -0.000 3/11760 710.0 0.165 0.127 0.436 -0.000 -0.000 -0.000 3/11760 720.0 0.163 0.125 0.430 -0.000 -0.000 -0.000 3/11760 730.0 0.161 0.123 0.424 -0.000 -0.000 -0.000 3/11760 740.0 0.159 0.122 0.418 -0.000 -0.000 -0.000 3/11760 750.0 0.156 0.120 0.413 -0.000 -0.000 -0.000 3/11760 760.0 0.154 0.119 0.407 -0.000 -0.000 -0.000 3/11760 770.0 0.152 0.117 0.402 -0.000 -0.000 -0.000 3/11760 780.0 0.150 0.116 0.397 -0.000 -0.000 -0.000 3/11760 790.0 0.149 0.114 0.392 -0.000 -0.000 -0.000 3/11760 800.0 0.147 0.113 0.387 -0.000 -0.000 -0.000 3/11760 810.0 0.145 0.111 0.382 -0.000 -0.000 -0.000 3/11760 820.0 0.143 0.110 0.378 -0.000 -0.000 -0.000 3/11760 830.0 0.141 0.109 0.373 -0.000 -0.000 -0.000 3/11760 840.0 0.140 0.107 0.369 -0.000 -0.000 -0.000 3/11760 850.0 0.138 0.106 0.365 -0.000 -0.000 -0.000 3/11760 860.0 0.137 0.105 0.360 -0.000 -0.000 -0.000 3/11760 870.0 0.135 0.104 0.356 -0.000 -0.000 -0.000 3/11760 880.0 0.133 0.102 0.352 -0.000 -0.000 -0.000 3/11760 890.0 0.132 0.101 0.348 -0.000 -0.000 -0.000 3/11760 900.0 0.130 0.100 0.344 -0.000 -0.000 -0.000 3/11760 910.0 0.129 0.099 0.341 -0.000 -0.000 -0.000 3/11760 920.0 0.128 0.098 0.337 -0.000 -0.000 -0.000 3/11760 930.0 0.126 0.097 0.333 -0.000 -0.000 -0.000 3/11760 940.0 0.125 0.096 0.330 -0.000 -0.000 -0.000 3/11760 950.0 0.124 0.095 0.326 -0.000 -0.000 -0.000 3/11760 960.0 0.122 0.094 0.323 -0.000 -0.000 -0.000 3/11760 970.0 0.121 0.093 0.320 -0.000 -0.000 -0.000 3/11760 980.0 0.120 0.092 0.317 -0.000 -0.000 -0.000 3/11760 990.0 0.119 0.091 0.313 -0.000 -0.000 -0.000 3/11760 1000.0 0.117 0.090 0.310 -0.000 -0.000 -0.000 3/11760 Thermal conductivity related properties were written into "kappa-m1756.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:51:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|