----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:44:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.472143770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.472143770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.975650260000000 Atomic positions (fractional): *1 O 0.00000000000000 0.19491615600520 0.28026906251193 15.999 2 O 0.30508384399480 0.50000000000000 0.28026906251193 15.999 *3 O 0.50000000000000 0.00000000000000 0.22461169594041 15.999 4 O 0.00000000000000 0.50000000000000 0.77538830405959 15.999 5 O 0.69491615600520 0.50000000000000 0.28026906251193 15.999 6 O 0.00000000000000 0.80508384399480 0.28026906251193 15.999 7 O 0.50000000000000 0.69491615600520 0.71973093748807 15.999 8 O 0.80508384399480 0.00000000000000 0.71973093748807 15.999 9 O 0.19491615600520 0.00000000000000 0.71973093748807 15.999 10 O 0.50000000000000 0.30508384399480 0.71973093748807 15.999 *11 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 12 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 *13 Ta 0.00000000000000 0.50000000000000 0.23672895039193 180.948 14 Ta 0.50000000000000 0.00000000000000 0.76327104960808 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.472143770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.472143770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.975650260000000 Atomic positions (fractional): *1 O 0.00000000000000 0.19491615600520 0.28026906251193 15.999 > 1 2 O 0.30508384399480 0.50000000000000 0.28026906251193 15.999 > 2 *3 O 0.50000000000000 0.00000000000000 0.22461169594041 15.999 > 3 4 O 0.00000000000000 0.50000000000000 0.77538830405959 15.999 > 4 5 O 0.69491615600520 0.50000000000000 0.28026906251193 15.999 > 5 6 O 0.00000000000000 0.80508384399480 0.28026906251193 15.999 > 6 7 O 0.50000000000000 0.69491615600520 0.71973093748807 15.999 > 7 8 O 0.80508384399480 0.00000000000000 0.71973093748807 15.999 > 8 9 O 0.19491615600520 0.00000000000000 0.71973093748807 15.999 > 9 10 O 0.50000000000000 0.30508384399480 0.71973093748807 15.999 > 10 *11 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 11 12 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 > 12 *13 Ta 0.00000000000000 0.50000000000000 0.23672895039193 180.948 > 13 14 Ta 0.50000000000000 0.00000000000000 0.76327104960808 180.948 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.944287539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.944287539999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.951300520000000 Atomic positions (fractional): *1 O 0.00000000000000 0.09745807800260 0.14013453125597 15.999 > 1 2 O 0.50000000000000 0.09745807800260 0.14013453125597 15.999 > 1 3 O 0.00000000000000 0.59745807800260 0.14013453125597 15.999 > 1 4 O 0.50000000000000 0.59745807800260 0.14013453125597 15.999 > 1 5 O 0.00000000000000 0.09745807800260 0.64013453125596 15.999 > 1 6 O 0.50000000000000 0.09745807800260 0.64013453125596 15.999 > 1 7 O 0.00000000000000 0.59745807800260 0.64013453125596 15.999 > 1 8 O 0.50000000000000 0.59745807800260 0.64013453125596 15.999 > 1 9 O 0.15254192199740 0.25000000000000 0.14013453125597 15.999 > 2 10 O 0.65254192199740 0.25000000000000 0.14013453125597 15.999 > 2 11 O 0.15254192199740 0.75000000000000 0.14013453125597 15.999 > 2 12 O 0.65254192199740 0.75000000000000 0.14013453125597 15.999 > 2 13 O 0.15254192199740 0.25000000000000 0.64013453125596 15.999 > 2 14 O 0.65254192199740 0.25000000000000 0.64013453125596 15.999 > 2 15 O 0.15254192199740 0.75000000000000 0.64013453125596 15.999 > 2 16 O 0.65254192199740 0.75000000000000 0.64013453125596 15.999 > 2 *17 O 0.25000000000000 0.00000000000000 0.11230584797020 15.999 > 3 18 O 0.75000000000000 0.00000000000000 0.11230584797020 15.999 > 3 19 O 0.25000000000000 0.50000000000000 0.11230584797020 15.999 > 3 20 O 0.75000000000000 0.50000000000000 0.11230584797020 15.999 > 3 21 O 0.25000000000000 0.00000000000000 0.61230584797021 15.999 > 3 22 O 0.75000000000000 0.00000000000000 0.61230584797021 15.999 > 3 23 O 0.25000000000000 0.50000000000000 0.61230584797021 15.999 > 3 24 O 0.75000000000000 0.50000000000000 0.61230584797021 15.999 > 3 25 O 0.00000000000000 0.25000000000000 0.38769415202980 15.999 > 4 26 O 0.50000000000000 0.25000000000000 0.38769415202980 15.999 > 4 27 O 0.00000000000000 0.75000000000000 0.38769415202980 15.999 > 4 28 O 0.50000000000000 0.75000000000000 0.38769415202980 15.999 > 4 29 O 0.00000000000000 0.25000000000000 0.88769415202979 15.999 > 4 30 O 0.50000000000000 0.25000000000000 0.88769415202979 15.999 > 4 31 O 0.00000000000000 0.75000000000000 0.88769415202979 15.999 > 4 32 O 0.50000000000000 0.75000000000000 0.88769415202979 15.999 > 4 33 O 0.34745807800260 0.25000000000000 0.14013453125597 15.999 > 5 34 O 0.84745807800260 0.25000000000000 0.14013453125597 15.999 > 5 35 O 0.34745807800260 0.75000000000000 0.14013453125597 15.999 > 5 36 O 0.84745807800260 0.75000000000000 0.14013453125597 15.999 > 5 37 O 0.34745807800260 0.25000000000000 0.64013453125596 15.999 > 5 38 O 0.84745807800260 0.25000000000000 0.64013453125596 15.999 > 5 39 O 0.34745807800260 0.75000000000000 0.64013453125596 15.999 > 5 40 O 0.84745807800260 0.75000000000000 0.64013453125596 15.999 > 5 41 O 0.00000000000000 0.40254192199740 0.14013453125597 15.999 > 6 42 O 0.50000000000000 0.40254192199740 0.14013453125597 15.999 > 6 43 O 0.00000000000000 0.90254192199740 0.14013453125597 15.999 > 6 44 O 0.50000000000000 0.90254192199740 0.14013453125597 15.999 > 6 45 O 0.00000000000000 0.40254192199740 0.64013453125596 15.999 > 6 46 O 0.50000000000000 0.40254192199740 0.64013453125596 15.999 > 6 47 O 0.00000000000000 0.90254192199740 0.64013453125596 15.999 > 6 48 O 0.50000000000000 0.90254192199740 0.64013453125596 15.999 > 6 49 O 0.25000000000000 0.34745807800260 0.35986546874404 15.999 > 7 50 O 0.75000000000000 0.34745807800260 0.35986546874404 15.999 > 7 51 O 0.25000000000000 0.84745807800260 0.35986546874404 15.999 > 7 52 O 0.75000000000000 0.84745807800260 0.35986546874404 15.999 > 7 53 O 0.25000000000000 0.34745807800260 0.85986546874404 15.999 > 7 54 O 0.75000000000000 0.34745807800260 0.85986546874404 15.999 > 7 55 O 0.25000000000000 0.84745807800260 0.85986546874404 15.999 > 7 56 O 0.75000000000000 0.84745807800260 0.85986546874404 15.999 > 7 57 O 0.40254192199740 0.00000000000000 0.35986546874404 15.999 > 8 58 O 0.90254192199740 0.00000000000000 0.35986546874404 15.999 > 8 59 O 0.40254192199740 0.50000000000000 0.35986546874404 15.999 > 8 60 O 0.90254192199740 0.50000000000000 0.35986546874404 15.999 > 8 61 O 0.40254192199740 0.00000000000000 0.85986546874404 15.999 > 8 62 O 0.90254192199740 0.00000000000000 0.85986546874404 15.999 > 8 63 O 0.40254192199740 0.50000000000000 0.85986546874404 15.999 > 8 64 O 0.90254192199740 0.50000000000000 0.85986546874404 15.999 > 8 65 O 0.09745807800260 0.00000000000000 0.35986546874404 15.999 > 9 66 O 0.59745807800260 0.00000000000000 0.35986546874404 15.999 > 9 67 O 0.09745807800260 0.50000000000000 0.35986546874404 15.999 > 9 68 O 0.59745807800260 0.50000000000000 0.35986546874404 15.999 > 9 69 O 0.09745807800260 0.00000000000000 0.85986546874404 15.999 > 9 70 O 0.59745807800260 0.00000000000000 0.85986546874404 15.999 > 9 71 O 0.09745807800260 0.50000000000000 0.85986546874404 15.999 > 9 72 O 0.59745807800260 0.50000000000000 0.85986546874404 15.999 > 9 73 O 0.25000000000000 0.15254192199740 0.35986546874404 15.999 > 10 74 O 0.75000000000000 0.15254192199740 0.35986546874404 15.999 > 10 75 O 0.25000000000000 0.65254192199740 0.35986546874404 15.999 > 10 76 O 0.75000000000000 0.65254192199740 0.35986546874404 15.999 > 10 77 O 0.25000000000000 0.15254192199740 0.85986546874404 15.999 > 10 78 O 0.75000000000000 0.15254192199740 0.85986546874404 15.999 > 10 79 O 0.25000000000000 0.65254192199740 0.85986546874404 15.999 > 10 80 O 0.75000000000000 0.65254192199740 0.85986546874404 15.999 > 10 *81 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 11 82 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 11 83 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 11 84 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 11 85 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 11 86 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 11 87 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 11 88 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 11 89 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 12 90 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 12 91 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 12 92 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 12 93 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 12 94 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 12 95 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 12 96 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 12 *97 Ta 0.00000000000000 0.25000000000000 0.11836447519596 180.948 > 13 98 Ta 0.50000000000000 0.25000000000000 0.11836447519596 180.948 > 13 99 Ta 0.00000000000000 0.75000000000000 0.11836447519596 180.948 > 13 100 Ta 0.50000000000000 0.75000000000000 0.11836447519596 180.948 > 13 101 Ta 0.00000000000000 0.25000000000000 0.61836447519596 180.948 > 13 102 Ta 0.50000000000000 0.25000000000000 0.61836447519596 180.948 > 13 103 Ta 0.00000000000000 0.75000000000000 0.61836447519596 180.948 > 13 104 Ta 0.50000000000000 0.75000000000000 0.61836447519596 180.948 > 13 105 Ta 0.25000000000000 0.00000000000000 0.38163552480404 180.948 > 14 106 Ta 0.75000000000000 0.00000000000000 0.38163552480404 180.948 > 14 107 Ta 0.25000000000000 0.50000000000000 0.38163552480404 180.948 > 14 108 Ta 0.75000000000000 0.50000000000000 0.38163552480404 180.948 > 14 109 Ta 0.25000000000000 0.00000000000000 0.88163552480404 180.948 > 14 110 Ta 0.75000000000000 0.00000000000000 0.88163552480404 180.948 > 14 111 Ta 0.25000000000000 0.50000000000000 0.88163552480404 180.948 > 14 112 Ta 0.75000000000000 0.50000000000000 0.88163552480404 180.948 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0033540 0.0000000 0.0000000 0.0000000 4.0033540 0.0000000 0.0000000 0.0000000 4.3505161 -------------------------- Born effective charges -------------------------- 1 O -1.2653832 0.0000000 0.0000000 0.0000000 -4.2070544 0.9759693 0.0000000 0.5774544 -1.2919657 2 O -4.2070544 0.0000000 -0.9759693 0.0000000 -1.2653832 0.0000000 -0.5774544 0.0000000 -1.2919657 3 O -1.0021316 0.0000000 0.0000000 0.0000000 -1.0021316 0.0000000 0.0000000 0.0000000 -5.8073258 4 O -1.0021316 0.0000000 0.0000000 0.0000000 -1.0021316 0.0000000 0.0000000 0.0000000 -5.8073258 5 O -4.2070544 0.0000000 0.9759693 0.0000000 -1.2653832 0.0000000 0.5774544 0.0000000 -1.2919657 6 O -1.2653832 0.0000000 0.0000000 0.0000000 -4.2070544 -0.9759693 0.0000000 -0.5774544 -1.2919657 7 O -1.2653832 0.0000000 0.0000000 0.0000000 -4.2070544 -0.9759693 0.0000000 -0.5774544 -1.2919657 8 O -4.2070544 0.0000000 0.9759693 0.0000000 -1.2653832 0.0000000 0.5774544 0.0000000 -1.2919657 9 O -4.2070544 0.0000000 -0.9759693 0.0000000 -1.2653832 0.0000000 -0.5774544 0.0000000 -1.2919657 10 O -1.2653832 0.0000000 0.0000000 0.0000000 -4.2070544 0.9759693 0.0000000 0.5774544 -1.2919657 11 P 5.4994301 0.0000000 0.0000000 0.0000000 5.4994301 0.0000000 0.0000000 0.0000000 3.2878656 12 P 5.4994301 0.0000000 0.0000000 0.0000000 5.4994301 0.0000000 0.0000000 0.0000000 3.2878656 13 Ta 6.4475766 0.0000000 0.0000000 0.0000000 6.4475766 0.0000000 0.0000000 0.0000000 7.6873229 14 Ta 6.4475766 0.0000000 0.0000000 0.0000000 6.4475766 0.0000000 0.0000000 0.0000000 7.6873229 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 548 Number of blocks in projector: 552 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (548, 537), data: False |-- (64, 64), data: True |-- (110, 106), data: True |-- (186, 184), data: True |-- (188, 183), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 160 - Time: 0.369 Solver_block: 160 / 160 - Time: 0.254 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.633 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 548 Number of blocks in projector: 552 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 188 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 186 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (548, 537), data: False |-- (64, 64), data: True |-- (110, 106), data: True |-- (186, 184), data: True |-- (188, 183), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:44:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:44:57]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.472143770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.472143770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.975650260000000 Atomic positions (fractional): 1 O 0.00000000000000 0.19491615600520 0.28026906251193 15.999 2 O 0.30508384399480 0.50000000000000 0.28026906251193 15.999 3 O 0.50000000000000 0.00000000000000 0.22461169594041 15.999 4 O 0.00000000000000 0.50000000000000 0.77538830405959 15.999 5 O 0.69491615600520 0.50000000000000 0.28026906251193 15.999 6 O 0.00000000000000 0.80508384399480 0.28026906251193 15.999 7 O 0.50000000000000 0.69491615600520 0.71973093748807 15.999 8 O 0.80508384399480 0.00000000000000 0.71973093748807 15.999 9 O 0.19491615600520 0.00000000000000 0.71973093748807 15.999 10 O 0.50000000000000 0.30508384399480 0.71973093748807 15.999 11 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 12 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 13 Ta 0.00000000000000 0.50000000000000 0.23672895039193 180.948 14 Ta 0.50000000000000 0.00000000000000 0.76327104960808 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.944287539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.944287539999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.951300520000000 Atomic positions (fractional): 1 O 0.00000000000000 0.09745807800260 0.14013453125597 15.999 > 1 2 O 0.50000000000000 0.09745807800260 0.14013453125597 15.999 > 1 3 O 0.00000000000000 0.59745807800260 0.14013453125597 15.999 > 1 4 O 0.50000000000000 0.59745807800260 0.14013453125597 15.999 > 1 5 O 0.00000000000000 0.09745807800260 0.64013453125596 15.999 > 1 6 O 0.50000000000000 0.09745807800260 0.64013453125596 15.999 > 1 7 O 0.00000000000000 0.59745807800260 0.64013453125596 15.999 > 1 8 O 0.50000000000000 0.59745807800260 0.64013453125596 15.999 > 1 9 O 0.15254192199740 0.25000000000000 0.14013453125597 15.999 > 9 10 O 0.65254192199740 0.25000000000000 0.14013453125597 15.999 > 9 11 O 0.15254192199740 0.75000000000000 0.14013453125597 15.999 > 9 12 O 0.65254192199740 0.75000000000000 0.14013453125597 15.999 > 9 13 O 0.15254192199740 0.25000000000000 0.64013453125596 15.999 > 9 14 O 0.65254192199740 0.25000000000000 0.64013453125596 15.999 > 9 15 O 0.15254192199740 0.75000000000000 0.64013453125596 15.999 > 9 16 O 0.65254192199740 0.75000000000000 0.64013453125596 15.999 > 9 17 O 0.25000000000000 0.00000000000000 0.11230584797020 15.999 > 17 18 O 0.75000000000000 0.00000000000000 0.11230584797020 15.999 > 17 19 O 0.25000000000000 0.50000000000000 0.11230584797020 15.999 > 17 20 O 0.75000000000000 0.50000000000000 0.11230584797020 15.999 > 17 21 O 0.25000000000000 0.00000000000000 0.61230584797021 15.999 > 17 22 O 0.75000000000000 0.00000000000000 0.61230584797021 15.999 > 17 23 O 0.25000000000000 0.50000000000000 0.61230584797021 15.999 > 17 24 O 0.75000000000000 0.50000000000000 0.61230584797021 15.999 > 17 25 O 0.00000000000000 0.25000000000000 0.38769415202980 15.999 > 25 26 O 0.50000000000000 0.25000000000000 0.38769415202980 15.999 > 25 27 O 0.00000000000000 0.75000000000000 0.38769415202980 15.999 > 25 28 O 0.50000000000000 0.75000000000000 0.38769415202980 15.999 > 25 29 O 0.00000000000000 0.25000000000000 0.88769415202979 15.999 > 25 30 O 0.50000000000000 0.25000000000000 0.88769415202979 15.999 > 25 31 O 0.00000000000000 0.75000000000000 0.88769415202979 15.999 > 25 32 O 0.50000000000000 0.75000000000000 0.88769415202979 15.999 > 25 33 O 0.34745807800260 0.25000000000000 0.14013453125597 15.999 > 33 34 O 0.84745807800260 0.25000000000000 0.14013453125597 15.999 > 33 35 O 0.34745807800260 0.75000000000000 0.14013453125597 15.999 > 33 36 O 0.84745807800260 0.75000000000000 0.14013453125597 15.999 > 33 37 O 0.34745807800260 0.25000000000000 0.64013453125596 15.999 > 33 38 O 0.84745807800260 0.25000000000000 0.64013453125596 15.999 > 33 39 O 0.34745807800260 0.75000000000000 0.64013453125596 15.999 > 33 40 O 0.84745807800260 0.75000000000000 0.64013453125596 15.999 > 33 41 O 0.00000000000000 0.40254192199740 0.14013453125597 15.999 > 41 42 O 0.50000000000000 0.40254192199740 0.14013453125597 15.999 > 41 43 O 0.00000000000000 0.90254192199740 0.14013453125597 15.999 > 41 44 O 0.50000000000000 0.90254192199740 0.14013453125597 15.999 > 41 45 O 0.00000000000000 0.40254192199740 0.64013453125596 15.999 > 41 46 O 0.50000000000000 0.40254192199740 0.64013453125596 15.999 > 41 47 O 0.00000000000000 0.90254192199740 0.64013453125596 15.999 > 41 48 O 0.50000000000000 0.90254192199740 0.64013453125596 15.999 > 41 49 O 0.25000000000000 0.34745807800260 0.35986546874404 15.999 > 49 50 O 0.75000000000000 0.34745807800260 0.35986546874404 15.999 > 49 51 O 0.25000000000000 0.84745807800260 0.35986546874404 15.999 > 49 52 O 0.75000000000000 0.84745807800260 0.35986546874404 15.999 > 49 53 O 0.25000000000000 0.34745807800260 0.85986546874404 15.999 > 49 54 O 0.75000000000000 0.34745807800260 0.85986546874404 15.999 > 49 55 O 0.25000000000000 0.84745807800260 0.85986546874404 15.999 > 49 56 O 0.75000000000000 0.84745807800260 0.85986546874404 15.999 > 49 57 O 0.40254192199740 0.00000000000000 0.35986546874404 15.999 > 57 58 O 0.90254192199740 0.00000000000000 0.35986546874404 15.999 > 57 59 O 0.40254192199740 0.50000000000000 0.35986546874404 15.999 > 57 60 O 0.90254192199740 0.50000000000000 0.35986546874404 15.999 > 57 61 O 0.40254192199740 0.00000000000000 0.85986546874404 15.999 > 57 62 O 0.90254192199740 0.00000000000000 0.85986546874404 15.999 > 57 63 O 0.40254192199740 0.50000000000000 0.85986546874404 15.999 > 57 64 O 0.90254192199740 0.50000000000000 0.85986546874404 15.999 > 57 65 O 0.09745807800260 0.00000000000000 0.35986546874404 15.999 > 65 66 O 0.59745807800260 0.00000000000000 0.35986546874404 15.999 > 65 67 O 0.09745807800260 0.50000000000000 0.35986546874404 15.999 > 65 68 O 0.59745807800260 0.50000000000000 0.35986546874404 15.999 > 65 69 O 0.09745807800260 0.00000000000000 0.85986546874404 15.999 > 65 70 O 0.59745807800260 0.00000000000000 0.85986546874404 15.999 > 65 71 O 0.09745807800260 0.50000000000000 0.85986546874404 15.999 > 65 72 O 0.59745807800260 0.50000000000000 0.85986546874404 15.999 > 65 73 O 0.25000000000000 0.15254192199740 0.35986546874404 15.999 > 73 74 O 0.75000000000000 0.15254192199740 0.35986546874404 15.999 > 73 75 O 0.25000000000000 0.65254192199740 0.35986546874404 15.999 > 73 76 O 0.75000000000000 0.65254192199740 0.35986546874404 15.999 > 73 77 O 0.25000000000000 0.15254192199740 0.85986546874404 15.999 > 73 78 O 0.75000000000000 0.15254192199740 0.85986546874404 15.999 > 73 79 O 0.25000000000000 0.65254192199740 0.85986546874404 15.999 > 73 80 O 0.75000000000000 0.65254192199740 0.85986546874404 15.999 > 73 81 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 81 82 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 81 83 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 81 84 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 81 85 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 81 86 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 81 87 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 81 88 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 81 89 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 89 90 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 89 91 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 89 92 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 89 93 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 89 94 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 89 95 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 89 96 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 89 97 Ta 0.00000000000000 0.25000000000000 0.11836447519596 180.948 > 97 98 Ta 0.50000000000000 0.25000000000000 0.11836447519596 180.948 > 97 99 Ta 0.00000000000000 0.75000000000000 0.11836447519596 180.948 > 97 100 Ta 0.50000000000000 0.75000000000000 0.11836447519596 180.948 > 97 101 Ta 0.00000000000000 0.25000000000000 0.61836447519596 180.948 > 97 102 Ta 0.50000000000000 0.25000000000000 0.61836447519596 180.948 > 97 103 Ta 0.00000000000000 0.75000000000000 0.61836447519596 180.948 > 97 104 Ta 0.50000000000000 0.75000000000000 0.61836447519596 180.948 > 97 105 Ta 0.25000000000000 0.00000000000000 0.38163552480404 180.948 > 105 106 Ta 0.75000000000000 0.00000000000000 0.38163552480404 180.948 > 105 107 Ta 0.25000000000000 0.50000000000000 0.38163552480404 180.948 > 105 108 Ta 0.75000000000000 0.50000000000000 0.38163552480404 180.948 > 105 109 Ta 0.25000000000000 0.00000000000000 0.88163552480404 180.948 > 105 110 Ta 0.75000000000000 0.00000000000000 0.88163552480404 180.948 > 105 111 Ta 0.25000000000000 0.50000000000000 0.88163552480404 180.948 > 105 112 Ta 0.75000000000000 0.50000000000000 0.88163552480404 180.948 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0033540 0.0000000 0.0000000 0.0000000 4.0033540 0.0000000 0.0000000 0.0000000 4.3505161 -------------------------- Born effective charges -------------------------- 1 O -1.2653832 0.0000000 0.0000000 0.0000000 -4.2070544 0.9759693 0.0000000 0.5774544 -1.2919657 2 O -4.2070544 0.0000000 -0.9759693 0.0000000 -1.2653832 0.0000000 -0.5774544 0.0000000 -1.2919657 3 O -1.0021316 0.0000000 0.0000000 0.0000000 -1.0021316 0.0000000 0.0000000 0.0000000 -5.8073258 4 O -1.0021316 0.0000000 0.0000000 0.0000000 -1.0021316 0.0000000 0.0000000 0.0000000 -5.8073258 5 O -4.2070544 0.0000000 0.9759693 0.0000000 -1.2653832 0.0000000 0.5774544 0.0000000 -1.2919657 6 O -1.2653832 0.0000000 0.0000000 0.0000000 -4.2070544 -0.9759693 0.0000000 -0.5774544 -1.2919657 7 O -1.2653832 0.0000000 0.0000000 0.0000000 -4.2070544 -0.9759693 0.0000000 -0.5774544 -1.2919657 8 O -4.2070544 0.0000000 0.9759693 0.0000000 -1.2653832 0.0000000 0.5774544 0.0000000 -1.2919657 9 O -4.2070544 0.0000000 -0.9759693 0.0000000 -1.2653832 0.0000000 -0.5774544 0.0000000 -1.2919657 10 O -1.2653832 0.0000000 0.0000000 0.0000000 -4.2070544 0.9759693 0.0000000 0.5774544 -1.2919657 11 P 5.4994301 0.0000000 0.0000000 0.0000000 5.4994301 0.0000000 0.0000000 0.0000000 3.2878656 12 P 5.4994301 0.0000000 0.0000000 0.0000000 5.4994301 0.0000000 0.0000000 0.0000000 3.2878656 13 Ta 6.4475766 0.0000000 0.0000000 0.0000000 6.4475766 0.0000000 0.0000000 0.0000000 7.6873229 14 Ta 6.4475766 0.0000000 0.0000000 0.0000000 6.4475766 0.0000000 0.0000000 0.0000000 7.6873229 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000167 (zzz) 0.00000167 (zzz) 0.00000167 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000004 (zy) -0.00000004 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:45:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:45:08]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.472143770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.472143770000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.975650260000000 Atomic positions (fractional): 1 O 0.00000000000000 0.19491615600520 0.28026906251193 15.999 2 O 0.30508384399480 0.50000000000000 0.28026906251193 15.999 3 O 0.50000000000000 0.00000000000000 0.22461169594041 15.999 4 O 0.00000000000000 0.50000000000000 0.77538830405959 15.999 5 O 0.69491615600520 0.50000000000000 0.28026906251193 15.999 6 O 0.00000000000000 0.80508384399480 0.28026906251193 15.999 7 O 0.50000000000000 0.69491615600520 0.71973093748807 15.999 8 O 0.80508384399480 0.00000000000000 0.71973093748807 15.999 9 O 0.19491615600520 0.00000000000000 0.71973093748807 15.999 10 O 0.50000000000000 0.30508384399480 0.71973093748807 15.999 11 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 12 P 0.50000000000000 0.50000000000000 0.50000000000000 30.974 13 Ta 0.00000000000000 0.50000000000000 0.23672895039193 180.948 14 Ta 0.50000000000000 0.00000000000000 0.76327104960808 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.944287539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.944287539999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.951300520000000 Atomic positions (fractional): 1 O 0.00000000000000 0.09745807800260 0.14013453125597 15.999 > 1 2 O 0.50000000000000 0.09745807800260 0.14013453125597 15.999 > 1 3 O 0.00000000000000 0.59745807800260 0.14013453125597 15.999 > 1 4 O 0.50000000000000 0.59745807800260 0.14013453125597 15.999 > 1 5 O 0.00000000000000 0.09745807800260 0.64013453125596 15.999 > 1 6 O 0.50000000000000 0.09745807800260 0.64013453125596 15.999 > 1 7 O 0.00000000000000 0.59745807800260 0.64013453125596 15.999 > 1 8 O 0.50000000000000 0.59745807800260 0.64013453125596 15.999 > 1 9 O 0.15254192199740 0.25000000000000 0.14013453125597 15.999 > 9 10 O 0.65254192199740 0.25000000000000 0.14013453125597 15.999 > 9 11 O 0.15254192199740 0.75000000000000 0.14013453125597 15.999 > 9 12 O 0.65254192199740 0.75000000000000 0.14013453125597 15.999 > 9 13 O 0.15254192199740 0.25000000000000 0.64013453125596 15.999 > 9 14 O 0.65254192199740 0.25000000000000 0.64013453125596 15.999 > 9 15 O 0.15254192199740 0.75000000000000 0.64013453125596 15.999 > 9 16 O 0.65254192199740 0.75000000000000 0.64013453125596 15.999 > 9 17 O 0.25000000000000 0.00000000000000 0.11230584797020 15.999 > 17 18 O 0.75000000000000 0.00000000000000 0.11230584797020 15.999 > 17 19 O 0.25000000000000 0.50000000000000 0.11230584797020 15.999 > 17 20 O 0.75000000000000 0.50000000000000 0.11230584797020 15.999 > 17 21 O 0.25000000000000 0.00000000000000 0.61230584797021 15.999 > 17 22 O 0.75000000000000 0.00000000000000 0.61230584797021 15.999 > 17 23 O 0.25000000000000 0.50000000000000 0.61230584797021 15.999 > 17 24 O 0.75000000000000 0.50000000000000 0.61230584797021 15.999 > 17 25 O 0.00000000000000 0.25000000000000 0.38769415202980 15.999 > 25 26 O 0.50000000000000 0.25000000000000 0.38769415202980 15.999 > 25 27 O 0.00000000000000 0.75000000000000 0.38769415202980 15.999 > 25 28 O 0.50000000000000 0.75000000000000 0.38769415202980 15.999 > 25 29 O 0.00000000000000 0.25000000000000 0.88769415202979 15.999 > 25 30 O 0.50000000000000 0.25000000000000 0.88769415202979 15.999 > 25 31 O 0.00000000000000 0.75000000000000 0.88769415202979 15.999 > 25 32 O 0.50000000000000 0.75000000000000 0.88769415202979 15.999 > 25 33 O 0.34745807800260 0.25000000000000 0.14013453125597 15.999 > 33 34 O 0.84745807800260 0.25000000000000 0.14013453125597 15.999 > 33 35 O 0.34745807800260 0.75000000000000 0.14013453125597 15.999 > 33 36 O 0.84745807800260 0.75000000000000 0.14013453125597 15.999 > 33 37 O 0.34745807800260 0.25000000000000 0.64013453125596 15.999 > 33 38 O 0.84745807800260 0.25000000000000 0.64013453125596 15.999 > 33 39 O 0.34745807800260 0.75000000000000 0.64013453125596 15.999 > 33 40 O 0.84745807800260 0.75000000000000 0.64013453125596 15.999 > 33 41 O 0.00000000000000 0.40254192199740 0.14013453125597 15.999 > 41 42 O 0.50000000000000 0.40254192199740 0.14013453125597 15.999 > 41 43 O 0.00000000000000 0.90254192199740 0.14013453125597 15.999 > 41 44 O 0.50000000000000 0.90254192199740 0.14013453125597 15.999 > 41 45 O 0.00000000000000 0.40254192199740 0.64013453125596 15.999 > 41 46 O 0.50000000000000 0.40254192199740 0.64013453125596 15.999 > 41 47 O 0.00000000000000 0.90254192199740 0.64013453125596 15.999 > 41 48 O 0.50000000000000 0.90254192199740 0.64013453125596 15.999 > 41 49 O 0.25000000000000 0.34745807800260 0.35986546874404 15.999 > 49 50 O 0.75000000000000 0.34745807800260 0.35986546874404 15.999 > 49 51 O 0.25000000000000 0.84745807800260 0.35986546874404 15.999 > 49 52 O 0.75000000000000 0.84745807800260 0.35986546874404 15.999 > 49 53 O 0.25000000000000 0.34745807800260 0.85986546874404 15.999 > 49 54 O 0.75000000000000 0.34745807800260 0.85986546874404 15.999 > 49 55 O 0.25000000000000 0.84745807800260 0.85986546874404 15.999 > 49 56 O 0.75000000000000 0.84745807800260 0.85986546874404 15.999 > 49 57 O 0.40254192199740 0.00000000000000 0.35986546874404 15.999 > 57 58 O 0.90254192199740 0.00000000000000 0.35986546874404 15.999 > 57 59 O 0.40254192199740 0.50000000000000 0.35986546874404 15.999 > 57 60 O 0.90254192199740 0.50000000000000 0.35986546874404 15.999 > 57 61 O 0.40254192199740 0.00000000000000 0.85986546874404 15.999 > 57 62 O 0.90254192199740 0.00000000000000 0.85986546874404 15.999 > 57 63 O 0.40254192199740 0.50000000000000 0.85986546874404 15.999 > 57 64 O 0.90254192199740 0.50000000000000 0.85986546874404 15.999 > 57 65 O 0.09745807800260 0.00000000000000 0.35986546874404 15.999 > 65 66 O 0.59745807800260 0.00000000000000 0.35986546874404 15.999 > 65 67 O 0.09745807800260 0.50000000000000 0.35986546874404 15.999 > 65 68 O 0.59745807800260 0.50000000000000 0.35986546874404 15.999 > 65 69 O 0.09745807800260 0.00000000000000 0.85986546874404 15.999 > 65 70 O 0.59745807800260 0.00000000000000 0.85986546874404 15.999 > 65 71 O 0.09745807800260 0.50000000000000 0.85986546874404 15.999 > 65 72 O 0.59745807800260 0.50000000000000 0.85986546874404 15.999 > 65 73 O 0.25000000000000 0.15254192199740 0.35986546874404 15.999 > 73 74 O 0.75000000000000 0.15254192199740 0.35986546874404 15.999 > 73 75 O 0.25000000000000 0.65254192199740 0.35986546874404 15.999 > 73 76 O 0.75000000000000 0.65254192199740 0.35986546874404 15.999 > 73 77 O 0.25000000000000 0.15254192199740 0.85986546874404 15.999 > 73 78 O 0.75000000000000 0.15254192199740 0.85986546874404 15.999 > 73 79 O 0.25000000000000 0.65254192199740 0.85986546874404 15.999 > 73 80 O 0.75000000000000 0.65254192199740 0.85986546874404 15.999 > 73 81 P 0.00000000000000 0.00000000000000 0.25000000000000 30.974 > 81 82 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 81 83 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 81 84 P 0.50000000000000 0.50000000000000 0.25000000000000 30.974 > 81 85 P 0.00000000000000 0.00000000000000 0.75000000000000 30.974 > 81 86 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 81 87 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 81 88 P 0.50000000000000 0.50000000000000 0.75000000000000 30.974 > 81 89 P 0.25000000000000 0.25000000000000 0.25000000000000 30.974 > 89 90 P 0.75000000000000 0.25000000000000 0.25000000000000 30.974 > 89 91 P 0.25000000000000 0.75000000000000 0.25000000000000 30.974 > 89 92 P 0.75000000000000 0.75000000000000 0.25000000000000 30.974 > 89 93 P 0.25000000000000 0.25000000000000 0.75000000000000 30.974 > 89 94 P 0.75000000000000 0.25000000000000 0.75000000000000 30.974 > 89 95 P 0.25000000000000 0.75000000000000 0.75000000000000 30.974 > 89 96 P 0.75000000000000 0.75000000000000 0.75000000000000 30.974 > 89 97 Ta 0.00000000000000 0.25000000000000 0.11836447519596 180.948 > 97 98 Ta 0.50000000000000 0.25000000000000 0.11836447519596 180.948 > 97 99 Ta 0.00000000000000 0.75000000000000 0.11836447519596 180.948 > 97 100 Ta 0.50000000000000 0.75000000000000 0.11836447519596 180.948 > 97 101 Ta 0.00000000000000 0.25000000000000 0.61836447519596 180.948 > 97 102 Ta 0.50000000000000 0.25000000000000 0.61836447519596 180.948 > 97 103 Ta 0.00000000000000 0.75000000000000 0.61836447519596 180.948 > 97 104 Ta 0.50000000000000 0.75000000000000 0.61836447519596 180.948 > 97 105 Ta 0.25000000000000 0.00000000000000 0.38163552480404 180.948 > 105 106 Ta 0.75000000000000 0.00000000000000 0.38163552480404 180.948 > 105 107 Ta 0.25000000000000 0.50000000000000 0.38163552480404 180.948 > 105 108 Ta 0.75000000000000 0.50000000000000 0.38163552480404 180.948 > 105 109 Ta 0.25000000000000 0.00000000000000 0.88163552480404 180.948 > 105 110 Ta 0.75000000000000 0.00000000000000 0.88163552480404 180.948 > 105 111 Ta 0.25000000000000 0.50000000000000 0.88163552480404 180.948 > 105 112 Ta 0.75000000000000 0.50000000000000 0.88163552480404 180.948 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0033540 0.0000000 0.0000000 0.0000000 4.0033540 0.0000000 0.0000000 0.0000000 4.3505161 -------------------------- Born effective charges -------------------------- 1 O -1.2653832 0.0000000 0.0000000 0.0000000 -4.2070544 0.9759693 0.0000000 0.5774544 -1.2919657 2 O -4.2070544 0.0000000 -0.9759693 0.0000000 -1.2653832 0.0000000 -0.5774544 0.0000000 -1.2919657 3 O -1.0021316 0.0000000 0.0000000 0.0000000 -1.0021316 0.0000000 0.0000000 0.0000000 -5.8073258 4 O -1.0021316 0.0000000 0.0000000 0.0000000 -1.0021316 0.0000000 0.0000000 0.0000000 -5.8073258 5 O -4.2070544 0.0000000 0.9759693 0.0000000 -1.2653832 0.0000000 0.5774544 0.0000000 -1.2919657 6 O -1.2653832 0.0000000 0.0000000 0.0000000 -4.2070544 -0.9759693 0.0000000 -0.5774544 -1.2919657 7 O -1.2653832 0.0000000 0.0000000 0.0000000 -4.2070544 -0.9759693 0.0000000 -0.5774544 -1.2919657 8 O -4.2070544 0.0000000 0.9759693 0.0000000 -1.2653832 0.0000000 0.5774544 0.0000000 -1.2919657 9 O -4.2070544 0.0000000 -0.9759693 0.0000000 -1.2653832 0.0000000 -0.5774544 0.0000000 -1.2919657 10 O -1.2653832 0.0000000 0.0000000 0.0000000 -4.2070544 0.9759693 0.0000000 0.5774544 -1.2919657 11 P 5.4994301 0.0000000 0.0000000 0.0000000 5.4994301 0.0000000 0.0000000 0.0000000 3.2878656 12 P 5.4994301 0.0000000 0.0000000 0.0000000 5.4994301 0.0000000 0.0000000 0.0000000 3.2878656 13 Ta 6.4475766 0.0000000 0.0000000 0.0000000 6.4475766 0.0000000 0.0000000 0.0000000 7.6873229 14 Ta 6.4475766 0.0000000 0.0000000 0.0000000 6.4475766 0.0000000 0.0000000 0.0000000 7.6873229 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000167 (zzz) 0.00000167 (zzz) 0.00000167 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 13 ] 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: 0.75, Number of G-points: 299, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 105 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 1.129 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 -0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 3.412 ( -0.000 0.000 -0.000) 0.000 4.603 ( -0.000 0.000 0.000) 0.000 5.951 ( -0.000 -0.000 0.000) 0.000 6.211 ( 0.000 0.000 0.000) 0.000 6.211 ( 0.000 0.000 -0.000) 0.000 6.434 ( 0.000 0.000 0.000) 0.000 6.434 ( -0.000 0.000 0.000) 0.000 7.966 ( 0.000 0.000 0.000) 0.000 7.966 ( 0.000 0.000 0.000) 0.000 8.008 ( 0.000 0.000 0.000) 0.000 8.008 ( 0.000 0.000 0.000) 0.000 8.096 ( 0.000 0.000 -0.000) 0.000 10.593 ( -0.000 0.000 -0.000) 0.000 10.593 ( -0.000 0.000 0.000) 0.000 10.813 ( -0.000 0.000 0.000) 0.000 11.360 ( 0.000 0.000 -0.000) 0.000 11.360 ( 0.000 0.000 0.000) 0.000 13.261 ( 0.000 0.000 -0.000) 0.000 13.369 ( 0.000 0.000 -0.000) 0.000 13.517 ( 0.000 0.000 0.000) 0.000 16.611 ( 0.000 -0.000 0.000) 0.000 16.611 ( 0.000 -0.000 -0.000) 0.000 17.089 ( 0.000 -0.000 -0.000) 0.000 17.089 ( -0.000 0.000 0.000) 0.000 17.760 ( 0.000 0.000 -0.000) 0.000 17.894 ( 0.000 -0.000 -0.000) 0.000 19.079 ( 0.000 0.000 0.000) 0.000 19.205 ( -0.000 0.000 -0.000) 0.000 29.396 ( -0.000 0.000 0.000) 0.000 29.923 ( 0.000 0.000 0.000) 0.000 29.923 ( 0.000 0.000 -0.000) 0.000 29.995 ( 0.000 0.000 -0.000) 0.000 29.995 ( 0.000 0.000 0.000) 0.000 31.898 ( 0.000 0.000 0.000) 0.000 32.626 ( 0.000 0.000 0.000) 0.000 34.593 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 31.982 0.000 0.000) 31.982 0.625 ( 31.280 0.000 0.000) 31.280 1.436 ( 67.621 0.000 0.000) 67.621 1.542 ( 36.851 0.000 0.000) 36.851 2.507 ( -2.985 0.000 0.000) 2.985 2.987 ( 40.539 0.000 0.000) 40.539 3.423 ( 2.210 0.000 0.000) 2.210 4.645 ( 4.389 0.000 0.000) 4.389 5.836 ( -9.499 0.000 0.000) 9.499 6.051 ( -16.117 0.000 0.000) 16.117 6.302 ( 6.961 0.000 0.000) 6.961 6.504 ( 7.086 0.000 0.000) 7.086 6.556 ( 0.989 0.000 0.000) 0.989 7.909 ( -5.215 0.000 0.000) 5.215 8.016 ( 0.850 0.000 0.000) 0.850 8.080 ( 11.434 0.000 0.000) 11.434 8.124 ( 1.884 0.000 0.000) 1.884 9.443 ( -1.620 0.000 0.000) 1.620 10.593 ( 0.001 0.000 0.000) 0.001 10.759 ( -4.423 0.000 0.000) 4.423 11.359 ( 0.131 0.000 0.000) 0.131 11.485 ( 11.701 0.000 0.000) 11.701 13.059 ( -16.360 0.000 0.000) 16.360 13.204 ( -5.782 0.000 0.000) 5.782 13.416 ( 4.506 0.000 0.000) 4.506 13.595 ( 5.159 0.000 0.000) 5.159 16.598 ( -1.282 0.000 0.000) 1.282 16.632 ( 2.054 0.000 0.000) 2.054 17.070 ( -2.013 0.000 0.000) 2.013 17.072 ( -1.784 0.000 0.000) 1.784 17.814 ( 5.018 0.000 0.000) 5.018 17.896 ( 0.362 0.000 0.000) 0.362 19.082 ( 0.298 0.000 0.000) 0.298 19.204 ( -0.149 0.000 0.000) 0.149 29.390 ( -0.468 0.000 0.000) 0.468 29.926 ( 0.295 0.000 0.000) 0.295 29.950 ( -4.548 0.000 0.000) 4.548 29.991 ( -0.388 0.000 0.000) 0.388 31.919 ( 2.041 0.000 0.000) 2.041 32.572 ( -5.281 0.000 0.000) 5.281 34.697 ( 10.649 0.000 0.000) 10.649 36.196 ( 0.631 0.000 0.000) 0.631 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( 26.912 0.000 0.000) 26.912 1.224 ( 30.569 0.000 0.000) 30.569 2.371 ( 46.513 0.000 0.000) 46.513 2.410 ( 27.003 0.000 0.000) 27.003 2.418 ( -6.343 0.000 0.000) 6.343 3.617 ( 22.210 0.000 0.000) 22.210 3.832 ( 41.431 0.000 0.000) 41.431 4.771 ( 8.546 0.000 0.000) 8.546 5.611 ( -28.787 0.000 0.000) 28.787 5.630 ( -11.392 0.000 0.000) 11.392 6.432 ( 6.157 0.000 0.000) 6.157 6.580 ( 1.265 0.000 0.000) 1.265 6.698 ( 12.685 0.000 0.000) 12.685 7.773 ( -8.896 0.000 0.000) 8.896 8.040 ( 1.519 0.000 0.000) 1.519 8.147 ( 0.356 0.000 0.000) 0.356 8.380 ( 18.695 0.000 0.000) 18.695 9.392 ( -3.807 0.000 0.000) 3.807 10.594 ( 0.016 0.000 0.000) 0.016 10.677 ( -3.591 0.000 0.000) 3.591 11.381 ( 2.780 0.000 0.000) 2.780 11.768 ( 16.808 0.000 0.000) 16.808 12.672 ( -22.930 0.000 0.000) 22.930 13.041 ( -10.982 0.000 0.000) 10.982 13.525 ( 6.298 0.000 0.000) 6.298 13.677 ( 3.176 0.000 0.000) 3.176 16.591 ( 1.043 0.000 0.000) 1.043 16.688 ( 3.650 0.000 0.000) 3.650 17.008 ( -4.492 0.000 0.000) 4.492 17.022 ( -3.286 0.000 0.000) 3.286 17.914 ( 1.648 0.000 0.000) 1.648 17.923 ( 5.460 0.000 0.000) 5.460 19.090 ( 0.598 0.000 0.000) 0.598 19.197 ( -0.662 0.000 0.000) 0.662 29.387 ( 0.453 0.000 0.000) 0.453 29.828 ( -7.750 0.000 0.000) 7.750 29.934 ( 0.496 0.000 0.000) 0.496 29.981 ( -0.613 0.000 0.000) 0.613 31.969 ( 2.992 0.000 0.000) 2.992 32.439 ( -8.023 0.000 0.000) 8.023 34.991 ( 19.168 0.000 0.000) 19.168 36.184 ( -2.695 0.000 0.000) 2.695 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 21.186 0.000 0.000) 21.186 1.780 ( 26.592 0.000 0.000) 26.592 2.257 ( -10.424 0.000 0.000) 10.424 2.524 ( -8.424 0.000 0.000) 8.424 3.284 ( 47.154 0.000 0.000) 47.154 4.181 ( 28.569 0.000 0.000) 28.569 4.442 ( 19.557 0.000 0.000) 19.557 4.963 ( -37.837 0.000 0.000) 37.837 4.967 ( 11.350 0.000 0.000) 11.350 5.406 ( -11.527 0.000 0.000) 11.527 6.532 ( 4.045 0.000 0.000) 4.045 6.597 ( 0.370 0.000 0.000) 0.370 6.977 ( 15.679 0.000 0.000) 15.679 7.562 ( -12.877 0.000 0.000) 12.877 8.073 ( 1.870 0.000 0.000) 1.870 8.138 ( -1.111 0.000 0.000) 1.111 8.759 ( 19.256 0.000 0.000) 19.256 9.286 ( -7.585 0.000 0.000) 7.585 10.595 ( 0.158 0.000 0.000) 0.158 10.625 ( -1.849 0.000 0.000) 1.849 11.496 ( 9.819 0.000 0.000) 9.819 12.113 ( 18.484 0.000 0.000) 18.484 12.206 ( -24.307 0.000 0.000) 24.307 12.787 ( -15.120 0.000 0.000) 15.120 13.638 ( 4.925 0.000 0.000) 4.925 13.716 ( 0.835 0.000 0.000) 0.835 16.647 ( 4.732 0.000 0.000) 4.732 16.768 ( 4.555 0.000 0.000) 4.555 16.899 ( -6.646 0.000 0.000) 6.646 16.948 ( -4.309 0.000 0.000) 4.309 17.959 ( 2.787 0.000 0.000) 2.787 18.001 ( 2.228 0.000 0.000) 2.228 19.108 ( 1.298 0.000 0.000) 1.298 19.176 ( -1.556 0.000 0.000) 1.556 29.420 ( 3.196 0.000 0.000) 3.196 29.666 ( -8.575 0.000 0.000) 8.575 29.944 ( 0.588 0.000 0.000) 0.588 29.968 ( -0.661 0.000 0.000) 0.661 32.038 ( 4.313 0.000 0.000) 4.313 32.280 ( -8.002 0.000 0.000) 8.002 35.399 ( 21.915 0.000 0.000) 21.915 36.066 ( -10.012 0.000 0.000) 10.012 ======================= Grid point 4 (5/105) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( -15.431 0.000 0.000) 15.431 2.009 ( 15.431 0.000 0.000) 15.431 2.235 ( -20.047 0.000 0.000) 20.047 2.235 ( 20.047 0.000 0.000) 20.047 4.168 ( -43.935 0.000 0.000) 43.935 4.168 ( 43.935 0.000 0.000) 43.935 4.551 ( -7.911 0.000 0.000) 7.911 4.551 ( 7.911 0.000 0.000) 7.911 5.188 ( -11.244 0.000 0.000) 11.244 5.188 ( 11.244 0.000 0.000) 11.244 6.587 ( -1.626 0.000 0.000) 1.626 6.587 ( 1.626 0.000 0.000) 1.626 7.284 ( -15.606 0.000 0.000) 15.606 7.284 ( 15.606 0.000 0.000) 15.606 8.109 ( -1.792 0.000 0.000) 1.792 8.109 ( 1.792 0.000 0.000) 1.792 9.083 ( -13.737 0.000 0.000) 13.737 9.083 ( 13.737 0.000 0.000) 13.737 10.602 ( -0.677 0.000 0.000) 0.677 10.602 ( 0.677 0.000 0.000) 0.677 11.776 ( -19.092 0.000 0.000) 19.092 11.776 ( 19.092 0.000 0.000) 19.092 12.467 ( -17.767 0.000 0.000) 17.767 12.467 ( 17.767 0.000 0.000) 17.767 13.706 ( -2.004 0.000 0.000) 2.004 13.706 ( 2.004 0.000 0.000) 2.004 16.763 ( -6.938 0.000 0.000) 6.938 16.763 ( 6.938 0.000 0.000) 6.938 16.859 ( -4.754 0.000 0.000) 4.754 16.859 ( 4.754 0.000 0.000) 4.754 18.006 ( -1.507 0.000 0.000) 1.507 18.006 ( 1.507 0.000 0.000) 1.507 19.140 ( -1.939 0.000 0.000) 1.939 19.140 ( 1.939 0.000 0.000) 1.939 29.515 ( -6.620 0.000 0.000) 6.620 29.515 ( 6.620 0.000 0.000) 6.620 29.956 ( -0.632 0.000 0.000) 0.632 29.956 ( 0.632 0.000 0.000) 0.632 32.140 ( -6.341 0.000 0.000) 6.341 32.140 ( 6.341 0.000 0.000) 6.341 35.793 ( -17.905 0.000 0.000) 17.905 35.793 ( 17.905 0.000 0.000) 17.905 ======================= Grid point 10 (6/105) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 22.296 22.296 0.000) 31.532 1.370 ( 34.612 34.612 0.000) 48.948 1.752 ( 40.278 40.278 0.000) 56.962 1.845 ( 28.777 28.777 0.000) 40.697 2.859 ( 14.255 14.255 0.000) 20.160 3.058 ( 23.333 23.333 0.000) 32.998 3.440 ( 2.889 2.889 0.000) 4.086 4.655 ( 2.814 2.814 0.000) 3.979 5.746 ( -7.894 -7.894 0.000) 11.164 5.987 ( -10.999 -10.999 0.000) 15.555 6.279 ( 0.908 0.908 0.000) 1.284 6.393 ( -2.167 -2.167 0.000) 3.064 6.702 ( 7.846 7.846 0.000) 11.096 7.929 ( -0.934 -0.934 0.000) 1.320 8.032 ( 1.274 1.274 0.000) 1.802 8.133 ( 8.509 8.509 0.000) 12.033 8.146 ( 1.637 1.637 0.000) 2.316 9.463 ( 0.132 0.132 0.000) 0.186 10.538 ( -2.715 -2.715 0.000) 3.839 10.696 ( -5.208 -5.208 0.000) 7.365 11.474 ( 5.764 5.764 0.000) 8.151 11.505 ( 6.897 6.897 0.000) 9.754 13.041 ( -7.931 -7.931 0.000) 11.216 13.154 ( -5.180 -5.180 0.000) 7.325 13.459 ( 4.287 4.287 0.000) 6.063 13.666 ( 5.057 5.057 0.000) 7.152 16.516 ( -4.600 -4.600 0.000) 6.505 16.689 ( 3.446 3.446 0.000) 4.874 17.050 ( -2.426 -2.426 0.000) 3.431 17.052 ( -1.671 -1.671 0.000) 2.363 17.758 ( 0.317 0.317 0.000) 0.449 17.897 ( 0.199 0.199 0.000) 0.281 19.086 ( 0.373 0.373 0.000) 0.528 19.203 ( -0.097 -0.097 0.000) 0.138 29.302 ( -2.366 -2.366 0.000) 3.346 29.927 ( -3.649 -3.649 0.000) 5.161 29.967 ( -1.061 -1.061 0.000) 1.500 30.043 ( 3.508 3.508 0.000) 4.961 31.941 ( 2.019 2.019 0.000) 2.855 32.520 ( -5.160 -5.160 0.000) 7.297 34.803 ( 10.874 10.874 0.000) 15.378 36.213 ( 1.601 1.601 0.000) 2.264 ======================= Grid point 11 (7/105) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 27.129 13.595 0.000) 30.345 1.829 ( 20.357 48.268 0.000) 52.385 2.514 ( 24.461 11.303 0.000) 26.946 2.544 ( 39.053 16.331 0.000) 42.330 2.843 ( -5.400 36.500 0.000) 36.897 3.657 ( 23.482 5.301 0.000) 24.073 3.832 ( 40.799 1.118 0.000) 40.814 4.765 ( 8.243 0.389 0.000) 8.252 5.545 ( -16.809 -5.016 0.000) 17.541 5.625 ( -20.434 -3.230 0.000) 20.688 6.345 ( 4.408 -7.793 0.000) 8.954 6.402 ( 1.926 -9.862 0.000) 10.048 6.881 ( 11.020 11.665 0.000) 16.047 7.843 ( -7.292 5.908 0.000) 9.385 8.061 ( 1.733 1.928 0.000) 2.592 8.166 ( 0.370 1.707 0.000) 1.747 8.414 ( 18.671 4.198 0.000) 19.137 9.430 ( -3.443 2.716 0.000) 4.386 10.510 ( -0.583 -6.491 0.000) 6.517 10.598 ( -4.391 -6.603 0.000) 7.930 11.521 ( 3.544 12.684 0.000) 13.169 11.778 ( 16.744 1.283 0.000) 16.793 12.758 ( -19.681 4.173 0.000) 20.118 13.003 ( -10.301 -3.636 0.000) 10.924 13.565 ( 6.097 3.889 0.000) 7.231 13.738 ( 2.436 5.707 0.000) 6.205 16.468 ( 0.145 -9.257 0.000) 9.258 16.758 ( 3.644 4.476 0.000) 5.772 16.972 ( -5.663 -3.789 0.000) 6.814 17.011 ( -2.551 -1.038 0.000) 2.754 17.838 ( 6.122 -5.211 0.000) 8.039 17.911 ( 1.379 -0.174 0.000) 1.390 19.095 ( 0.623 0.510 0.000) 0.805 19.197 ( -0.610 0.009 0.000) 0.610 29.313 ( 2.472 -3.835 0.000) 4.563 29.807 ( -8.000 -2.684 0.000) 8.438 29.962 ( 0.086 -1.400 0.000) 1.403 30.042 ( -2.129 6.166 0.000) 6.523 31.987 ( 2.652 1.658 0.000) 3.128 32.392 ( -7.528 -4.676 0.000) 8.862 35.102 ( 19.429 11.372 0.000) 22.512 36.229 ( -0.930 4.367 0.000) 4.465 ======================= Grid point 12 (8/105) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.871 ( 25.018 9.480 0.000) 26.754 2.193 ( 17.039 44.170 0.000) 47.343 2.593 ( -8.526 6.922 0.000) 10.982 2.704 ( -9.017 38.423 0.000) 39.467 3.371 ( 43.866 8.974 0.000) 44.775 4.219 ( 27.381 4.500 0.000) 27.748 4.436 ( 19.375 0.061 0.000) 19.375 4.957 ( 11.154 -0.617 0.000) 11.171 4.971 ( -35.792 0.636 0.000) 35.798 5.378 ( -10.845 -2.971 0.000) 11.245 6.420 ( 3.005 -10.669 0.000) 11.084 6.441 ( 1.664 -12.411 0.000) 12.522 7.125 ( 13.970 12.212 0.000) 18.555 7.658 ( -11.698 8.906 0.000) 14.702 8.098 ( 1.943 2.231 0.000) 2.958 8.160 ( -0.928 1.952 0.000) 2.162 8.796 ( 19.438 3.762 0.000) 19.799 9.326 ( -7.584 3.489 0.000) 8.348 10.505 ( -0.034 -7.661 0.000) 7.661 10.535 ( -2.214 -7.647 0.000) 7.961 11.647 ( 10.145 13.554 0.000) 16.930 12.118 ( 17.992 0.706 0.000) 18.005 12.335 ( -22.781 10.318 0.000) 25.009 12.763 ( -14.306 -2.163 0.000) 14.469 13.675 ( 4.916 3.718 0.000) 6.163 13.764 ( 0.235 4.792 0.000) 4.798 16.526 ( 5.585 -10.063 0.000) 11.509 16.828 ( 3.584 3.970 0.000) 5.349 16.835 ( -8.274 -5.986 0.000) 10.213 16.957 ( -3.031 0.420 0.000) 3.059 17.943 ( 3.899 -4.409 0.000) 5.886 17.948 ( 2.185 -0.847 0.000) 2.343 19.112 ( 1.203 0.457 0.000) 1.286 19.177 ( -1.519 0.107 0.000) 1.523 29.380 ( 4.406 -2.886 0.000) 5.267 29.640 ( -8.760 -2.966 0.000) 9.249 29.966 ( 0.330 0.025 0.000) 0.331 29.999 ( -1.833 3.885 0.000) 4.296 32.045 ( 3.476 0.493 0.000) 3.511 32.247 ( -7.048 -3.378 0.000) 7.816 35.512 ( 21.767 11.472 0.000) 24.605 36.144 ( -8.422 7.780 0.000) 11.465 ======================= Grid point 13 (9/105) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -18.297 8.451 0.000) 20.154 2.300 ( 18.297 8.451 0.000) 20.154 2.496 ( -12.003 39.806 0.000) 41.576 2.496 ( 12.003 39.806 0.000) 41.576 4.202 ( -41.365 3.567 0.000) 41.518 4.202 ( 41.365 3.567 0.000) 41.518 4.567 ( -7.317 2.064 0.000) 7.603 4.567 ( 7.317 2.064 0.000) 7.603 5.172 ( -10.748 -1.549 0.000) 10.859 5.172 ( 10.748 -1.549 0.000) 10.859 6.454 ( -0.477 -12.110 0.000) 12.119 6.454 ( 0.477 -12.110 0.000) 12.119 7.403 ( -14.273 10.929 0.000) 17.977 7.403 ( 14.273 10.929 0.000) 17.977 8.134 ( -1.708 2.227 0.000) 2.806 8.134 ( 1.708 2.227 0.000) 2.806 9.123 ( -13.815 3.679 0.000) 14.297 9.123 ( 13.815 3.679 0.000) 14.297 10.509 ( -0.600 -7.967 0.000) 7.989 10.509 ( 0.600 -7.967 0.000) 7.989 11.926 ( -18.509 13.059 0.000) 22.652 11.926 ( 18.509 13.059 0.000) 22.652 12.459 ( -16.995 -0.581 0.000) 17.005 12.459 ( 16.995 -0.581 0.000) 17.005 13.745 ( -2.277 3.995 0.000) 4.598 13.745 ( 2.277 3.995 0.000) 4.598 16.668 ( -8.562 -8.415 0.000) 12.005 16.668 ( 8.562 -8.415 0.000) 12.005 16.895 ( -3.324 2.357 0.000) 4.075 16.895 ( 3.324 2.357 0.000) 4.075 17.977 ( -0.260 -2.281 0.000) 2.296 17.977 ( 0.260 -2.281 0.000) 2.296 19.143 ( -1.855 0.247 0.000) 1.872 19.143 ( 1.855 0.247 0.000) 1.872 29.487 ( -6.800 -2.820 0.000) 7.362 29.487 ( 6.800 -2.820 0.000) 7.362 29.975 ( -0.717 1.697 0.000) 1.842 29.975 ( 0.717 1.697 0.000) 1.842 32.128 ( -5.225 -1.413 0.000) 5.412 32.128 ( 5.225 -1.413 0.000) 5.412 35.897 ( -17.005 10.356 0.000) 19.910 35.897 ( 17.005 10.356 0.000) 19.910 ======================= Grid point 20 (10/105) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.707 ( 21.007 21.007 0.000) 29.708 2.592 ( 27.163 27.163 0.000) 38.415 2.748 ( 9.145 9.145 0.000) 12.933 2.997 ( 29.177 29.177 0.000) 41.262 3.404 ( 11.565 11.565 0.000) 16.355 3.911 ( 22.606 22.606 0.000) 31.969 4.027 ( 23.812 23.812 0.000) 33.676 4.817 ( 5.227 5.227 0.000) 7.392 5.427 ( -8.269 -8.269 0.000) 11.694 5.439 ( -16.048 -16.048 0.000) 22.696 6.210 ( -4.448 -4.448 0.000) 6.290 6.260 ( -4.876 -4.876 0.000) 6.895 7.123 ( 13.415 13.415 0.000) 18.972 7.922 ( 0.518 0.518 0.000) 0.732 8.103 ( 2.254 2.254 0.000) 3.188 8.196 ( 0.957 0.957 0.000) 1.353 8.583 ( 13.707 13.707 0.000) 19.385 9.454 ( -0.906 -0.906 0.000) 1.281 10.406 ( -3.751 -3.751 0.000) 5.305 10.473 ( -5.737 -5.737 0.000) 8.113 11.780 ( 9.463 9.463 0.000) 13.383 11.860 ( 11.253 11.253 0.000) 15.914 12.713 ( -8.612 -8.612 0.000) 12.179 12.906 ( -6.890 -6.890 0.000) 9.745 13.663 ( 5.813 5.813 0.000) 8.221 13.845 ( 4.081 4.081 0.000) 5.771 16.315 ( -4.762 -4.762 0.000) 6.735 16.838 ( 3.681 3.681 0.000) 5.206 16.859 ( -7.828 -7.828 0.000) 11.070 16.987 ( -1.303 -1.303 0.000) 1.842 17.814 ( 2.614 2.614 0.000) 3.697 17.916 ( 0.896 0.896 0.000) 1.267 19.108 ( 0.730 0.730 0.000) 1.032 19.194 ( -0.448 -0.448 0.000) 0.634 29.292 ( 1.132 1.132 0.000) 1.601 29.704 ( -7.779 -7.779 0.000) 11.002 29.956 ( 0.995 0.995 0.000) 1.407 30.088 ( -0.799 -0.799 0.000) 1.129 32.020 ( 1.481 1.481 0.000) 2.094 32.276 ( -6.615 -6.615 0.000) 9.355 35.412 ( 19.754 19.754 0.000) 27.936 36.320 ( 3.835 3.835 0.000) 5.423 ======================= Grid point 21 (11/105) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 224 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 21.483 16.130 0.000) 26.864 2.754 ( -7.719 8.779 0.000) 11.690 2.980 ( 15.730 30.942 0.000) 34.711 3.405 ( -6.125 27.087 0.000) 27.771 3.627 ( 35.071 17.403 0.000) 39.151 4.398 ( 22.352 14.889 0.000) 26.857 4.502 ( 17.628 8.609 0.000) 19.618 4.959 ( 8.921 1.013 0.000) 8.978 4.972 ( -28.982 -1.054 0.000) 29.001 5.284 ( -7.773 -6.978 0.000) 10.445 6.175 ( -0.070 -12.958 0.000) 12.958 6.201 ( -1.599 -11.447 0.000) 11.558 7.392 ( 14.170 14.827 0.000) 20.509 7.850 ( -7.501 9.277 0.000) 11.930 8.145 ( 2.060 2.475 0.000) 3.220 8.200 ( -0.464 1.828 0.000) 1.886 8.902 ( 17.486 7.257 0.000) 18.932 9.385 ( -6.344 1.733 0.000) 6.576 10.361 ( -1.174 -6.277 0.000) 6.386 10.388 ( -2.986 -6.718 0.000) 7.352 11.932 ( 9.634 13.931 0.000) 16.938 12.160 ( 16.438 4.632 0.000) 17.078 12.472 ( -15.127 1.777 0.000) 15.231 12.724 ( -11.783 -1.538 0.000) 11.883 13.772 ( 5.099 5.923 0.000) 7.816 13.881 ( -0.136 6.396 0.000) 6.398 16.317 ( 4.761 -9.851 0.000) 10.941 16.678 ( -10.611 -9.985 0.000) 14.571 16.898 ( 2.556 3.157 0.000) 4.062 16.963 ( -1.219 0.334 0.000) 1.264 17.894 ( 4.371 0.066 0.000) 4.371 17.942 ( 1.375 0.453 0.000) 1.447 19.124 ( 0.985 0.654 0.000) 1.182 19.177 ( -1.304 -0.172 0.000) 1.315 29.331 ( 2.650 -2.438 0.000) 3.601 29.538 ( -8.493 -7.548 0.000) 11.362 29.988 ( 1.904 2.492 0.000) 3.136 30.053 ( -1.985 1.862 0.000) 2.722 32.045 ( 1.345 -0.628 0.000) 1.485 32.159 ( -5.189 -5.340 0.000) 7.446 35.817 ( 20.711 18.856 0.000) 28.009 36.331 ( -3.681 10.110 0.000) 10.759 ======================= Grid point 22 (12/105) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( -17.017 12.419 0.000) 21.067 2.505 ( 17.017 12.419 0.000) 21.067 3.236 ( -11.028 29.987 0.000) 31.951 3.236 ( 11.028 29.987 0.000) 31.951 4.310 ( -34.177 7.554 0.000) 35.002 4.310 ( 34.177 7.554 0.000) 35.002 4.667 ( -4.971 9.317 0.000) 10.560 4.667 ( 4.971 9.317 0.000) 10.560 5.132 ( -8.327 -2.716 0.000) 8.758 5.132 ( 8.327 -2.716 0.000) 8.758 6.183 ( -0.600 -14.627 0.000) 14.640 6.183 ( 0.600 -14.627 0.000) 14.640 7.653 ( -12.343 13.787 0.000) 18.505 7.653 ( 12.343 13.787 0.000) 18.505 8.180 ( -1.471 2.293 0.000) 2.725 8.180 ( 1.471 2.293 0.000) 2.725 9.202 ( -12.751 3.902 0.000) 13.334 9.202 ( 12.751 3.902 0.000) 13.334 10.355 ( -0.566 -7.050 0.000) 7.072 10.355 ( 0.566 -7.050 0.000) 7.072 12.172 ( -14.828 10.056 0.000) 17.916 12.172 ( 14.828 10.056 0.000) 17.916 12.464 ( -14.815 1.970 0.000) 14.945 12.464 ( 14.815 1.970 0.000) 14.945 13.850 ( -2.916 6.424 0.000) 7.055 13.850 ( 2.916 6.424 0.000) 7.055 16.470 ( -10.178 -11.137 0.000) 15.087 16.470 ( 10.178 -11.137 0.000) 15.087 16.937 ( -1.569 1.984 0.000) 2.529 16.937 ( 1.569 1.984 0.000) 2.529 17.950 ( -1.059 -0.055 0.000) 1.060 17.950 ( 1.059 -0.055 0.000) 1.060 19.148 ( -1.522 0.248 0.000) 1.542 19.148 ( 1.522 0.248 0.000) 1.542 29.403 ( -5.221 -6.003 0.000) 7.956 29.403 ( 5.221 -6.003 0.000) 7.956 30.021 ( -1.531 3.261 0.000) 3.602 30.021 ( 1.531 3.261 0.000) 3.602 32.082 ( -2.757 -3.203 0.000) 4.226 32.082 ( 2.757 -3.203 0.000) 4.226 36.161 ( -13.881 15.609 0.000) 20.888 36.161 ( 13.881 15.609 0.000) 20.888 ======================= Grid point 30 (13/105) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( 16.871 16.871 0.000) 23.859 2.854 ( 0.028 0.028 0.000) 0.040 3.373 ( 12.862 12.862 0.000) 18.190 3.652 ( 1.144 1.144 0.000) 1.617 4.025 ( 22.993 22.993 0.000) 32.517 4.723 ( 6.687 6.687 0.000) 9.456 4.732 ( 15.841 15.841 0.000) 22.402 4.896 ( -5.776 -5.776 0.000) 8.168 4.998 ( 2.990 2.990 0.000) 4.229 5.135 ( -6.198 -6.198 0.000) 8.766 5.980 ( -6.282 -6.282 0.000) 8.884 6.019 ( -7.080 -7.080 0.000) 10.013 7.674 ( 13.670 13.670 0.000) 19.333 7.960 ( 1.252 1.252 0.000) 1.771 8.188 ( 1.836 1.836 0.000) 2.596 8.222 ( 0.354 0.354 0.000) 0.501 9.073 ( 10.061 10.061 0.000) 14.228 9.373 ( -3.260 -3.260 0.000) 4.611 10.275 ( -2.690 -2.690 0.000) 3.804 10.289 ( -3.471 -3.471 0.000) 4.909 12.132 ( 7.624 7.624 0.000) 10.783 12.328 ( 11.541 11.541 0.000) 16.322 12.416 ( -6.081 -6.081 0.000) 8.599 12.676 ( -4.494 -4.494 0.000) 6.356 13.886 ( 5.491 5.491 0.000) 7.766 13.972 ( 2.376 2.376 0.000) 3.360 16.205 ( -0.895 -0.895 0.000) 1.265 16.468 ( -11.069 -11.069 0.000) 15.654 16.947 ( 1.880 1.880 0.000) 2.658 16.970 ( 0.310 0.310 0.000) 0.438 17.931 ( 2.836 2.836 0.000) 4.010 17.962 ( 1.275 1.275 0.000) 1.803 19.136 ( 0.596 0.596 0.000) 0.843 19.168 ( -0.820 -0.820 0.000) 1.159 29.280 ( -2.293 -2.293 0.000) 3.243 29.378 ( -7.820 -7.820 0.000) 11.059 30.051 ( 3.356 3.356 0.000) 4.747 30.085 ( 1.436 1.436 0.000) 2.031 32.025 ( -1.096 -1.096 0.000) 1.551 32.064 ( -3.914 -3.914 0.000) 5.535 36.182 ( 17.409 17.409 0.000) 24.620 36.476 ( 3.583 3.583 0.000) 5.067 ======================= Grid point 31 (14/105) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.738 ( -11.345 10.314 0.000) 15.332 2.738 ( 11.345 10.314 0.000) 15.333 3.569 ( -7.934 6.576 0.000) 10.304 3.569 ( 7.934 6.576 0.000) 10.304 4.476 ( -22.310 8.663 0.000) 23.932 4.476 ( 22.310 8.663 0.000) 23.932 4.904 ( -1.788 12.416 0.000) 12.544 4.904 ( 1.788 12.416 0.000) 12.544 5.064 ( -3.032 -4.137 0.000) 5.129 5.064 ( 3.032 -4.137 0.000) 5.129 5.936 ( -1.332 -9.793 0.000) 9.883 5.936 ( 1.332 -9.793 0.000) 9.883 7.891 ( -8.022 9.716 0.000) 12.599 7.891 ( 8.022 9.716 0.000) 12.599 8.215 ( -0.948 1.203 0.000) 1.531 8.215 ( 0.948 1.203 0.000) 1.531 9.259 ( -8.291 1.888 0.000) 8.503 9.259 ( 8.291 1.888 0.000) 8.503 10.253 ( -0.329 -3.459 0.000) 3.475 10.253 ( 0.329 -3.459 0.000) 3.475 12.277 ( -7.667 1.909 0.000) 7.901 12.277 ( 7.667 1.909 0.000) 7.901 12.539 ( -9.462 4.387 0.000) 10.429 12.539 ( 9.462 4.387 0.000) 10.429 13.968 ( -2.579 5.010 0.000) 5.635 13.968 ( 2.579 5.010 0.000) 5.635 16.279 ( -7.726 -7.696 0.000) 10.905 16.279 ( 7.726 -7.696 0.000) 10.905 16.970 ( -0.478 1.290 0.000) 1.376 16.970 ( 0.478 1.290 0.000) 1.376 17.971 ( -0.797 1.718 0.000) 1.894 17.971 ( 0.797 1.718 0.000) 1.894 19.150 ( -0.901 -0.095 0.000) 0.906 19.150 ( 0.901 -0.095 0.000) 0.906 29.274 ( -2.387 -6.158 0.000) 6.605 29.274 ( 2.387 -6.158 0.000) 6.605 30.094 ( -0.848 3.687 0.000) 3.784 30.094 ( 0.848 3.687 0.000) 3.784 32.019 ( -0.783 -2.879 0.000) 2.984 32.019 ( 0.783 -2.879 0.000) 2.984 36.436 ( -7.949 11.340 0.000) 13.849 36.436 ( 7.949 11.340 0.000) 13.849 ======================= Grid point 44 (15/105) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.848 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 4.580 ( -0.000 -0.000 0.000) 0.000 4.580 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.040 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 7.991 ( 0.000 0.000 0.000) 0.000 7.991 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 8.226 ( 0.000 0.000 0.000) 0.000 9.276 ( 0.000 0.000 0.000) 0.000 9.276 ( 0.000 0.000 0.000) 0.000 10.220 ( 0.000 0.000 0.000) 0.000 10.220 ( 0.000 0.000 0.000) 0.000 12.291 ( 0.000 0.000 0.000) 0.000 12.291 ( 0.000 0.000 0.000) 0.000 12.586 ( 0.000 0.000 0.000) 0.000 12.586 ( 0.000 0.000 0.000) 0.000 14.020 ( -0.000 -0.000 0.000) 0.000 14.020 ( 0.000 0.000 0.000) 0.000 16.201 ( 0.000 0.000 0.000) 0.000 16.201 ( 0.000 0.000 0.000) 0.000 16.983 ( 0.000 0.000 0.000) 0.000 16.983 ( 0.000 0.000 0.000) 0.000 17.992 ( 0.000 0.000 0.000) 0.000 17.992 ( 0.000 0.000 0.000) 0.000 19.148 ( 0.000 0.000 0.000) 0.000 19.148 ( 0.000 0.000 0.000) 0.000 29.208 ( 0.000 0.000 0.000) 0.000 29.208 ( 0.000 0.000 0.000) 0.000 30.135 ( 0.000 0.000 0.000) 0.000 30.135 ( 0.000 0.000 0.000) 0.000 31.988 ( 0.000 0.000 0.000) 0.000 31.988 ( 0.000 0.000 0.000) 0.000 36.552 ( 0.000 0.000 0.000) 0.000 36.552 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 81 (16/105) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 0.000 0.000 26.219) 26.219 0.529 ( 0.000 0.000 26.219) 26.219 1.103 ( -0.000 -0.000 59.330) 59.330 1.340 ( -0.000 -0.000 19.714) 19.714 2.582 ( 0.000 0.000 4.676) 4.676 2.582 ( 0.000 0.000 4.676) 4.676 3.712 ( 0.000 0.000 29.157) 29.157 4.683 ( -0.000 -0.000 8.177) 8.177 5.980 ( 0.000 -0.000 -19.264) 19.264 5.980 ( 0.000 0.000 -19.264) 19.264 6.476 ( 0.000 0.000 -0.184) 0.184 6.476 ( -0.000 -0.000 -0.184) 0.184 7.038 ( 0.000 0.000 5.382) 5.382 7.944 ( 0.000 0.000 -1.537) 1.537 7.944 ( 0.000 0.000 -1.537) 1.537 8.058 ( -0.000 -0.000 4.929) 4.929 8.058 ( 0.000 0.000 4.929) 4.929 8.129 ( 0.000 0.000 3.375) 3.375 10.670 ( 0.000 -0.000 7.619) 7.619 10.670 ( 0.000 0.000 7.619) 7.619 10.794 ( -0.000 -0.000 -1.900) 1.900 11.408 ( 0.000 -0.000 4.769) 4.769 11.408 ( -0.000 0.000 4.769) 4.769 13.231 ( 0.000 0.000 -13.661) 13.661 13.242 ( 0.000 0.000 -1.901) 1.901 13.403 ( 0.000 0.000 -11.388) 11.388 16.597 ( 0.000 -0.000 -1.468) 1.468 16.597 ( 0.000 0.000 -1.468) 1.468 17.066 ( 0.000 0.000 -2.369) 2.369 17.066 ( 0.000 0.000 -2.369) 2.369 17.885 ( 0.000 0.000 12.276) 12.276 18.475 ( 0.000 0.000 3.347) 3.347 19.656 ( 0.000 0.000 52.391) 52.391 25.510 ( 0.000 0.000 11.566) 11.566 29.388 ( 0.000 0.000 -0.818) 0.818 29.918 ( 0.000 0.000 -0.464) 0.464 29.918 ( 0.000 0.000 -0.464) 0.464 29.977 ( 0.000 0.000 -1.732) 1.732 29.977 ( 0.000 0.000 -1.732) 1.732 31.876 ( 0.000 0.000 -2.168) 2.168 32.618 ( -0.000 -0.000 -0.696) 0.696 35.815 ( 0.000 0.000 -5.207) 5.207 ======================= Grid point 82 (17/105) ======================= q-point: ( 0.12 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 24.171 0.000 17.297) 29.723 1.118 ( 23.343 0.000 34.825) 41.924 1.636 ( 54.475 0.000 24.912) 59.901 1.688 ( 32.219 0.000 14.177) 35.200 2.556 ( -2.779 0.000 4.877) 5.613 3.018 ( 39.170 0.000 3.215) 39.302 3.632 ( -2.306 0.000 24.718) 24.826 4.713 ( 3.620 0.000 7.248) 8.101 5.877 ( -11.815 0.000 -16.424) 20.233 5.901 ( -12.903 0.000 -10.459) 16.609 6.283 ( -2.660 0.000 9.193) 9.570 6.501 ( 3.893 0.000 -1.861) 4.315 6.663 ( -3.196 0.000 6.685) 7.410 7.880 ( -6.072 0.000 -1.965) 6.382 8.051 ( 0.241 0.000 3.030) 3.039 8.056 ( 11.145 0.000 -1.622) 11.262 8.170 ( 2.522 0.000 4.822) 5.441 9.125 ( 30.158 0.000 -25.155) 39.273 10.669 ( -0.191 0.000 7.400) 7.403 10.757 ( -3.090 0.000 -0.283) 3.103 11.337 ( 30.099 0.000 -32.132) 44.027 11.435 ( 20.413 0.000 -16.791) 26.432 11.518 ( 10.567 0.000 3.380) 11.095 13.186 ( -5.714 0.000 -1.833) 6.001 13.279 ( 4.607 0.000 -13.484) 14.249 13.413 ( 1.521 0.000 -11.793) 11.891 16.575 ( -1.867 0.000 -1.327) 2.291 16.617 ( 2.009 0.000 -1.513) 2.515 17.048 ( -1.749 0.000 -2.335) 2.918 17.059 ( -0.961 0.000 -2.760) 2.923 17.890 ( 0.565 0.000 12.819) 12.831 18.417 ( -5.357 0.000 8.040) 9.662 19.660 ( 0.493 0.000 52.404) 52.407 22.071 (-144.360 0.000 162.604) 217.439 29.378 ( -0.504 0.000 -1.109) 1.218 29.921 ( 0.255 0.000 -0.503) 0.564 29.928 ( -4.496 0.000 -2.120) 4.971 29.974 ( -0.309 0.000 -1.656) 1.684 31.890 ( 2.013 0.000 -3.838) 4.334 32.237 ( 25.545 0.000 -46.497) 53.052 33.311 ( 90.122 0.000 -62.049) 109.417 35.880 ( 5.441 0.000 -11.884) 13.070 ======================= Grid point 83 (18/105) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 265 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 24.709 0.000 11.512) 27.259 1.561 ( 23.850 0.000 31.004) 39.117 2.436 ( 36.614 0.000 6.027) 37.106 2.478 ( 0.710 0.000 6.231) 6.272 2.510 ( 26.728 0.000 12.729) 29.604 3.758 ( 18.662 0.000 15.646) 24.353 3.833 ( 39.143 0.000 0.495) 39.146 4.831 ( 8.743 0.000 6.146) 10.687 5.507 ( -25.909 0.000 -10.700) 28.032 5.630 ( -13.031 0.000 -3.259) 13.432 6.375 ( 7.302 0.000 -0.503) 7.319 6.649 ( 0.086 0.000 3.466) 3.467 6.651 ( 11.352 0.000 -4.854) 12.346 7.726 ( -9.736 0.000 -3.763) 10.437 8.069 ( 1.496 0.000 2.588) 2.989 8.199 ( 0.316 0.000 5.253) 5.263 8.351 ( 18.496 0.000 -2.330) 18.643 9.340 ( 0.767 0.000 -5.266) 5.321 10.663 ( -0.356 0.000 6.691) 6.700 10.701 ( -2.421 0.000 2.340) 3.367 11.389 ( 1.185 0.000 0.484) 1.280 11.782 ( 15.976 0.000 1.447) 16.041 11.968 ( 9.244 0.000 -47.689) 48.576 13.025 ( -10.846 0.000 -1.628) 10.968 13.388 ( 6.152 0.000 -13.358) 14.707 13.473 ( 4.318 0.000 -14.578) 15.204 16.554 ( 0.460 0.000 -1.871) 1.927 16.672 ( 3.575 0.000 -1.631) 3.930 17.000 ( -3.224 0.000 -2.242) 3.927 17.013 ( -4.150 0.000 -2.322) 4.755 17.917 ( 2.545 0.000 12.597) 12.852 18.305 ( -5.583 0.000 13.166) 14.301 19.678 ( 1.433 0.000 53.033) 53.052 20.469 ( -41.959 0.000 112.029) 119.628 29.375 ( 0.405 0.000 -1.185) 1.252 29.808 ( -7.648 0.000 -1.961) 7.895 29.928 ( 0.422 0.000 -0.610) 0.741 29.966 ( -0.485 0.000 -1.458) 1.537 31.931 ( 2.457 0.000 -4.019) 4.711 32.297 ( -4.004 0.000 -14.439) 14.984 34.546 ( 42.244 0.000 -39.509) 57.840 35.960 ( 1.438 0.000 -15.918) 15.983 ======================= Grid point 84 (19/105) ======================= q-point: ( 0.38 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 20.101 0.000 8.936) 21.998 2.017 ( 22.631 0.000 23.615) 32.708 2.320 ( -9.891 0.000 6.209) 11.678 2.654 ( -6.281 0.000 14.743) 16.025 3.302 ( 44.889 0.000 1.655) 44.919 4.237 ( 24.081 0.000 6.456) 24.931 4.403 ( 18.202 0.000 -2.611) 18.388 4.905 ( -35.805 0.000 -6.205) 36.339 5.041 ( 11.889 0.000 6.497) 13.548 5.408 ( -9.881 0.000 -0.913) 9.923 6.508 ( 6.081 0.000 0.013) 6.081 6.643 ( -1.033 0.000 2.684) 2.876 6.916 ( 15.351 0.000 -6.001) 16.482 7.504 ( -13.283 0.000 -5.240) 14.279 8.105 ( 2.130 0.000 3.022) 3.697 8.185 ( -1.518 0.000 4.732) 4.970 8.729 ( 19.418 0.000 -2.578) 19.588 9.270 ( -7.371 0.000 -1.591) 7.540 10.656 ( -0.274 0.000 5.595) 5.602 10.668 ( -1.037 0.000 4.592) 4.708 11.460 ( 6.810 0.000 -3.242) 7.542 11.909 ( -11.119 0.000 -24.316) 26.738 12.114 ( 17.957 0.000 0.117) 17.958 12.774 ( -14.903 0.000 -1.277) 14.957 13.496 ( 4.619 0.000 -13.703) 14.460 13.545 ( 2.423 0.000 -15.114) 15.307 16.609 ( 5.216 0.000 -2.542) 5.802 16.751 ( 4.469 0.000 -1.788) 4.813 16.897 ( -7.479 0.000 -1.676) 7.665 16.927 ( -4.232 0.000 -2.109) 4.728 17.992 ( 5.095 0.000 11.128) 12.239 18.204 ( -5.097 0.000 12.501) 13.500 19.719 ( 2.979 0.000 55.522) 55.602 19.983 ( -14.197 0.000 76.687) 77.990 29.406 ( 3.116 0.000 -1.298) 3.376 29.648 ( -8.446 0.000 -1.723) 8.620 29.937 ( 0.487 0.000 -0.770) 0.912 29.956 ( -0.524 0.000 -1.210) 1.319 31.990 ( 3.760 0.000 -4.880) 6.160 32.193 ( -6.077 0.000 -8.504) 10.452 35.196 ( 27.670 0.000 -20.004) 34.144 35.901 ( -8.045 0.000 -14.652) 16.715 ======================= Grid point 85 (20/105) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( -14.717 0.000 7.365) 16.457 2.083 ( 14.717 0.000 7.365) 16.457 2.410 ( -17.384 0.000 18.396) 25.311 2.410 ( 17.384 0.000 18.396) 25.311 4.148 ( -42.034 0.000 -2.407) 42.102 4.148 ( 42.034 0.000 -2.407) 42.102 4.530 ( -4.876 0.000 -0.880) 4.954 4.530 ( 4.876 0.000 -0.880) 4.954 5.239 ( -8.501 0.000 4.060) 9.421 5.239 ( 8.501 0.000 4.060) 9.421 6.601 ( -3.451 0.000 1.584) 3.797 6.601 ( 3.451 0.000 1.584) 3.797 7.221 ( -15.683 0.000 -5.976) 16.783 7.221 ( 15.683 0.000 -5.976) 16.783 8.148 ( -2.226 0.000 3.833) 4.433 8.148 ( 2.226 0.000 3.833) 4.433 9.061 ( -14.279 0.000 -2.010) 14.420 9.061 ( 14.279 0.000 -2.010) 14.420 10.656 ( -0.272 0.000 5.280) 5.287 10.656 ( 0.272 0.000 5.280) 5.287 11.656 ( -12.958 0.000 -10.505) 16.681 11.656 ( 12.958 0.000 -10.505) 16.681 12.459 ( -17.431 0.000 -0.731) 17.447 12.459 ( 17.431 0.000 -0.731) 17.447 13.556 ( -1.360 0.000 -14.255) 14.319 13.556 ( 1.360 0.000 -14.255) 14.319 16.742 ( -8.045 0.000 -2.143) 8.325 16.742 ( 8.045 0.000 -2.143) 8.325 16.840 ( -4.668 0.000 -1.954) 5.061 16.840 ( 4.668 0.000 -1.954) 5.061 18.100 ( -5.699 0.000 10.971) 12.363 18.100 ( 5.699 0.000 10.971) 12.363 19.802 ( -6.029 0.000 61.753) 62.047 19.802 ( 6.029 0.000 61.753) 62.047 29.500 ( -6.506 0.000 -1.481) 6.672 29.500 ( 6.506 0.000 -1.481) 6.672 29.946 ( -0.509 0.000 -0.973) 1.098 29.946 ( 0.509 0.000 -0.973) 1.098 32.079 ( -5.432 0.000 -6.018) 8.107 32.079 ( 5.432 0.000 -6.018) 8.107 35.643 ( -18.505 0.000 -14.571) 23.553 35.643 ( 18.505 0.000 -14.571) 23.553 ======================= Grid point 91 (21/105) ======================= q-point: ( 0.12 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 16.947 16.947 29.840) 38.273 1.465 ( 31.960 31.960 9.069) 46.099 1.943 ( 35.173 35.173 22.411) 54.557 1.958 ( 25.951 25.951 11.071) 38.334 2.890 ( 13.710 13.710 3.200) 19.651 3.093 ( 22.723 22.723 3.567) 32.333 3.627 ( 1.221 1.221 21.733) 21.802 4.726 ( 2.486 2.486 7.112) 7.934 5.759 ( -10.756 -10.756 -5.815) 16.285 5.818 ( -8.743 -8.743 -15.810) 20.071 6.315 ( 1.368 1.368 7.796) 8.033 6.391 ( -3.592 -3.592 -1.670) 5.347 6.719 ( 4.861 4.861 0.440) 6.888 7.889 ( -1.648 -1.648 -3.357) 4.086 8.070 ( 1.340 1.340 3.078) 3.615 8.116 ( 8.139 8.139 -0.536) 11.523 8.184 ( 1.751 1.751 3.887) 4.609 9.316 ( 10.172 10.172 -13.707) 19.870 10.608 ( -3.060 -3.060 6.886) 8.133 10.708 ( -4.201 -4.201 1.019) 6.029 11.500 ( 5.604 5.604 1.458) 8.058 11.522 ( 5.843 5.843 1.801) 8.457 11.822 ( 29.411 29.411 -60.075) 73.068 13.132 ( -5.465 -5.465 -1.946) 7.970 13.324 ( 4.381 4.381 -13.316) 14.687 13.435 ( 2.510 2.510 -12.732) 13.217 16.505 ( -4.463 -4.463 -1.199) 6.424 16.676 ( 3.671 3.671 -1.239) 5.338 17.012 ( -3.000 -3.000 -3.478) 5.486 17.060 ( -0.645 -0.645 -1.663) 1.897 17.899 ( 0.976 0.976 13.537) 13.607 18.364 ( -4.811 -4.811 12.298) 14.055 19.662 ( 0.272 0.272 52.243) 52.245 21.128 ( -63.199 -63.199 145.650) 170.887 29.302 ( -2.203 -2.203 -0.028) 3.115 29.906 ( -3.562 -3.562 -2.014) 5.425 29.945 ( -0.868 -0.868 -2.078) 2.413 30.035 ( 3.157 3.157 -0.916) 4.558 31.918 ( 1.936 1.936 -2.294) 3.572 32.302 ( 0.938 0.938 -25.202) 25.237 33.952 ( 48.021 48.021 -61.060) 91.326 35.932 ( 4.651 4.651 -14.858) 16.248 ======================= Grid point 92 (22/105) ======================= q-point: ( 0.25 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 22.064 13.574 23.093) 34.704 1.930 ( 20.367 41.574 11.028) 47.590 2.587 ( 34.030 15.219 6.345) 37.814 2.633 ( 24.972 13.129 12.187) 30.733 2.892 ( -3.197 34.755 5.107) 35.273 3.793 ( 20.037 4.499 14.519) 25.150 3.833 ( 37.765 1.090 0.890) 37.791 4.833 ( 8.695 0.991 6.566) 10.941 5.474 ( -22.818 -3.521 -9.516) 24.972 5.573 ( -11.711 -5.966 -5.087) 14.093 6.324 ( 2.480 -4.263 -0.067) 4.932 6.433 ( 3.659 -11.105 2.184) 11.895 6.855 ( 9.434 10.965 -2.665) 14.708 7.792 ( -7.763 5.548 -4.548) 10.570 8.093 ( 1.504 1.883 2.935) 3.798 8.209 ( 0.513 1.112 4.499) 4.662 8.391 ( 18.398 4.732 -1.875) 19.089 9.400 ( -0.670 4.498 -3.183) 5.551 10.572 ( -1.069 -7.004 5.910) 9.226 10.628 ( -3.539 -6.116 3.019) 7.684 11.523 ( 2.012 12.217 0.140) 12.383 11.784 ( 16.068 0.547 0.630) 16.089 12.160 ( 4.081 14.529 -44.059) 46.572 12.981 ( -10.086 -4.368 -1.948) 11.162 13.429 ( 5.973 3.997 -13.204) 15.033 13.511 ( 4.762 3.837 -15.695) 16.844 16.444 ( -0.922 -8.035 -1.546) 8.234 16.748 ( 3.780 4.996 -1.069) 6.356 16.934 ( -5.272 -5.143 -3.885) 8.327 17.028 ( -2.581 0.109 -0.597) 2.651 17.932 ( 2.666 1.565 13.824) 14.165 18.267 ( -4.589 -3.342 16.234) 17.198 19.674 ( 0.967 -0.380 52.418) 52.428 20.252 ( -28.169 -17.854 99.898) 105.318 29.309 ( 2.175 -3.403 -0.283) 4.049 29.788 ( -7.865 -2.502 -1.796) 8.446 29.943 ( 0.270 -1.273 -1.790) 2.213 30.032 ( -2.018 5.757 -0.964) 6.176 31.956 ( 2.029 2.068 -3.250) 4.354 32.261 ( -4.190 -3.516 -13.218) 14.305 34.750 ( 34.326 19.062 -32.862) 51.201 36.012 ( 2.272 5.112 -16.550) 17.470 ======================= Grid point 93 (23/105) ======================= q-point: ( 0.38 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.051 ( 21.311 12.498 16.021) 29.445 2.291 ( 16.723 37.106 11.128) 42.194 2.674 ( -7.726 19.399 7.998) 22.360 2.814 ( -7.241 26.003 13.011) 29.964 3.382 ( 41.743 8.264 0.964) 42.564 4.263 ( 22.344 3.203 5.312) 23.189 4.390 ( 17.995 -0.718 -2.956) 18.250 4.910 ( -33.971 0.317 -6.450) 34.580 5.045 ( 11.986 0.871 7.490) 14.160 5.383 ( -8.374 -2.475 -0.513) 8.747 6.399 ( 4.346 -9.854 -0.313) 10.775 6.480 ( 0.970 -12.486 2.628) 12.796 7.078 ( 13.254 12.609 -4.528) 18.845 7.601 ( -11.816 9.055 -5.268) 15.791 8.128 ( 2.077 2.081 2.975) 4.183 8.201 ( -1.189 1.496 4.274) 4.682 8.770 ( 19.585 4.219 -2.191) 20.154 9.317 ( -7.626 4.144 -0.902) 8.726 10.558 ( -0.422 -8.253 4.866) 9.590 10.578 ( -1.693 -7.630 4.558) 9.047 11.609 ( 7.338 13.286 -3.450) 15.565 12.059 ( -10.727 12.269 -22.597) 27.861 12.115 ( 16.824 0.581 -0.772) 16.851 12.747 ( -14.020 -2.625 -1.641) 14.358 13.535 ( 4.561 3.808 -13.554) 14.799 13.586 ( 2.357 4.043 -15.584) 16.272 16.487 ( 5.269 -9.609 -2.718) 11.291 16.794 ( -5.911 -4.995 -3.500) 8.493 16.830 ( 1.547 2.504 -0.854) 3.065 16.967 ( -3.530 1.756 -0.112) 3.944 18.005 ( 4.710 1.334 12.717) 13.627 18.187 ( -4.029 -1.468 14.710) 15.322 19.703 ( 2.184 -1.508 54.218) 54.283 19.905 ( -10.782 -6.939 71.515) 72.655 29.371 ( 4.146 -2.566 -0.828) 4.945 29.624 ( -8.606 -2.726 -1.502) 9.152 29.951 ( 0.569 0.116 -1.401) 1.517 29.991 ( -1.834 3.698 -0.806) 4.206 32.002 ( 2.861 0.873 -4.415) 5.333 32.166 ( -5.228 -2.824 -7.997) 9.963 35.326 ( 25.926 12.986 -18.531) 34.412 35.978 ( -6.576 7.644 -15.088) 18.147 ======================= Grid point 94 (24/105) ======================= q-point: (-0.50 0.12 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( -13.888 16.189 9.143) 23.207 2.408 ( 13.888 16.189 9.143) 23.207 2.614 ( -11.278 30.314 14.281) 35.356 2.614 ( 11.278 30.314 14.281) 35.356 4.176 ( -39.386 2.980 -2.936) 39.607 4.176 ( 39.386 2.980 -2.936) 39.607 4.532 ( -3.369 0.683 -1.848) 3.903 4.532 ( 3.369 0.683 -1.848) 3.903 5.238 ( -7.677 0.049 5.189) 9.266 5.238 ( 7.677 0.049 5.189) 9.266 6.467 ( -2.291 -11.910 1.483) 12.219 6.467 ( 2.291 -11.910 1.483) 12.219 7.347 ( -14.064 11.359 -5.309) 18.842 7.347 ( 14.064 11.359 -5.309) 18.842 8.169 ( -2.020 1.945 3.574) 4.543 8.169 ( 2.020 1.945 3.574) 4.543 9.105 ( -14.413 4.148 -1.577) 15.081 9.105 ( 14.413 4.148 -1.577) 15.081 10.558 ( -0.496 -8.351 4.777) 9.633 10.558 ( 0.496 -8.351 4.777) 9.633 11.809 ( -12.845 13.357 -10.277) 21.190 11.809 ( 12.845 13.357 -10.277) 21.190 12.447 ( -16.691 -0.968 -1.121) 16.757 12.447 ( 16.691 -0.968 -1.121) 16.757 13.594 ( -1.427 3.855 -14.283) 14.863 13.594 ( 1.427 3.855 -14.283) 14.863 16.630 ( -8.794 -8.972 -3.291) 12.987 16.630 ( 8.794 -8.972 -3.291) 12.987 16.897 ( -3.676 3.515 -0.365) 5.099 16.897 ( 3.676 3.515 -0.365) 5.099 18.101 ( -4.904 0.249 12.738) 13.652 18.101 ( 4.904 0.249 12.738) 13.652 19.766 ( -4.630 -3.335 59.231) 59.505 19.766 ( 4.630 -3.335 59.231) 59.505 29.474 ( -6.635 -2.563 -1.207) 7.214 29.474 ( 6.635 -2.563 -1.207) 7.214 29.965 ( -0.938 1.701 -0.990) 2.180 29.965 ( 0.938 1.701 -0.990) 2.180 32.071 ( -4.346 -1.019 -5.618) 7.175 32.071 ( 4.346 -1.019 -5.618) 7.175 35.747 ( -17.210 10.402 -14.595) 24.848 35.747 ( 17.210 10.402 -14.595) 24.848 ======================= Grid point 101 (25/105) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 18.730 18.730 21.637) 34.202 2.618 ( 25.755 25.755 2.475) 36.508 2.894 ( 10.612 10.612 16.466) 22.280 3.024 ( 27.353 27.353 2.592) 38.769 3.427 ( 11.262 11.262 2.721) 16.157 4.008 ( 18.868 18.868 10.549) 28.693 4.009 ( 21.100 21.100 -0.951) 29.854 4.906 ( 7.155 7.155 7.923) 12.852 5.331 ( -15.214 -15.214 -10.762) 24.057 5.417 ( -6.765 -6.765 -1.954) 9.764 6.237 ( -4.423 -4.423 -2.219) 6.637 6.275 ( -4.103 -4.103 6.642) 8.820 7.085 ( 12.869 12.869 -3.558) 18.545 7.867 ( 0.565 0.565 -5.491) 5.549 8.129 ( 1.934 1.934 2.564) 3.749 8.231 ( 0.746 0.746 3.941) 4.080 8.568 ( 13.893 13.893 -1.161) 19.681 9.452 ( 0.029 0.029 -0.328) 0.330 10.458 ( -4.337 -4.337 4.839) 7.812 10.511 ( -5.418 -5.418 3.905) 8.600 11.774 ( 8.372 8.372 -0.400) 11.847 11.845 ( 10.567 10.567 -1.579) 15.027 12.345 ( 2.536 2.536 -31.590) 31.793 12.865 ( -7.505 -7.505 -2.703) 10.952 13.528 ( 5.701 5.701 -13.086) 15.370 13.608 ( 5.459 5.459 -17.759) 19.365 16.308 ( -4.704 -4.704 -0.742) 6.693 16.808 ( -7.828 -7.828 -4.602) 11.989 16.837 ( 4.151 4.151 -0.329) 5.880 17.018 ( -1.074 -1.074 0.703) 1.674 17.976 ( 2.947 2.947 15.327) 15.884 18.204 ( -2.669 -2.669 19.005) 19.376 19.667 ( -0.155 -0.155 51.435) 51.436 19.941 ( -12.594 -12.594 76.705) 78.745 29.291 ( 1.000 1.000 -0.077) 1.416 29.690 ( -7.483 -7.483 -1.294) 10.661 29.939 ( 1.080 1.080 -1.679) 2.270 30.078 ( -0.651 -0.651 -1.063) 1.407 31.991 ( 1.248 1.248 -2.934) 3.424 32.176 ( -4.769 -4.769 -9.979) 12.044 35.192 ( 24.894 24.894 -21.825) 41.421 36.126 ( 5.317 5.317 -16.784) 18.391 ======================= Grid point 102 (26/105) ======================= q-point: ( 0.38 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 19.751 15.823 18.165) 31.152 2.891 ( -5.019 14.728 11.265) 19.209 3.024 ( 13.626 24.350 7.920) 29.006 3.432 ( -5.707 25.063 3.583) 25.953 3.619 ( 33.250 16.014 -1.122) 36.923 4.387 ( 14.895 9.391 -1.075) 17.641 4.427 ( 16.556 6.489 -3.238) 18.075 4.899 ( -27.372 -2.247 -7.622) 28.502 5.097 ( 10.963 5.069 10.781) 16.190 5.322 ( -3.613 -3.364 2.903) 5.727 6.195 ( -0.051 -9.931 0.330) 9.936 6.233 ( -1.181 -11.925 5.173) 13.052 7.346 ( 13.780 14.617 -4.437) 20.573 7.797 ( -7.451 9.559 -5.358) 13.251 8.170 ( 2.232 2.009 2.410) 3.850 8.232 ( -0.593 1.409 3.585) 3.897 8.888 ( 17.619 7.943 -1.120) 19.359 9.389 ( -6.626 2.283 0.349) 7.017 10.403 ( -1.508 -6.877 3.903) 8.050 10.430 ( -2.925 -6.933 4.294) 8.664 11.890 ( 7.270 13.922 -3.814) 16.163 12.140 ( 16.084 3.579 -2.130) 16.615 12.271 ( -8.529 6.709 -18.007) 21.024 12.688 ( -11.033 -3.111 -2.937) 11.833 13.631 ( 4.604 5.726 -13.520) 15.387 13.689 ( 2.331 6.012 -16.753) 17.951 16.298 ( 3.766 -8.725 -1.603) 9.637 16.632 ( -10.137 -9.860 -4.144) 14.736 16.908 ( 3.089 3.763 0.365) 4.882 16.992 ( -1.566 0.904 1.264) 2.206 18.044 ( 3.902 2.620 15.225) 15.934 18.163 ( -1.943 -0.709 17.500) 17.622 19.671 ( 0.612 -1.581 51.577) 51.604 19.770 ( -5.737 -6.089 60.815) 61.388 29.326 ( 2.517 -2.246 -0.375) 3.394 29.529 ( -8.280 -7.067 -0.777) 10.914 29.973 ( 2.090 2.432 -1.438) 3.514 30.045 ( -1.963 1.899 -0.831) 2.855 32.008 ( 0.829 -0.451 -3.766) 3.882 32.091 ( -3.828 -4.493 -6.678) 8.912 35.659 ( 22.284 20.063 -15.874) 33.928 36.165 ( -2.330 10.428 -15.546) 18.864 ======================= Grid point 103 (27/105) ======================= q-point: (-0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( -15.925 13.802 15.590) 26.213 2.666 ( 15.925 13.802 15.590) 26.213 3.270 ( -10.764 27.179 4.488) 29.576 3.270 ( 10.764 27.179 4.488) 29.576 4.264 ( -31.760 6.199 -4.753) 32.706 4.264 ( 31.760 6.199 -4.753) 32.706 4.580 ( -0.591 4.657 -5.537) 7.259 4.580 ( 0.591 4.657 -5.537) 7.259 5.255 ( -4.751 2.119 9.334) 10.686 5.255 ( 4.751 2.119 9.334) 10.686 6.211 ( -1.202 -13.137 3.104) 13.553 6.211 ( 1.202 -13.137 3.104) 13.553 7.601 ( -12.209 13.836 -5.031) 19.126 7.601 ( 12.209 13.836 -5.031) 19.126 8.209 ( -1.718 1.934 2.966) 3.936 8.209 ( 1.718 1.934 2.966) 3.936 9.196 ( -13.338 4.551 -0.510) 14.102 9.196 ( 13.338 4.551 -0.510) 14.102 10.395 ( -0.690 -7.574 3.968) 8.578 10.395 ( 0.690 -7.574 3.968) 8.578 12.069 ( -10.785 11.433 -9.277) 18.250 12.069 ( 10.785 11.433 -9.277) 18.250 12.440 ( -14.411 0.869 -2.386) 14.633 12.440 ( 14.411 0.869 -2.386) 14.633 13.694 ( -1.677 5.997 -14.691) 15.956 13.694 ( 1.677 5.997 -14.691) 15.956 16.435 ( -9.552 -10.462 -3.077) 14.497 16.435 ( 9.552 -10.462 -3.077) 14.497 16.957 ( -2.091 2.690 1.008) 3.553 16.957 ( 2.091 2.690 1.008) 3.553 18.115 ( -3.198 1.256 15.515) 15.891 18.115 ( 3.198 1.256 15.515) 15.891 19.697 ( -2.255 -3.317 53.861) 54.010 19.697 ( 2.255 -3.317 53.861) 54.010 29.397 ( -5.147 -5.540 -0.521) 7.580 29.397 ( 5.147 -5.540 -0.521) 7.580 30.011 ( -1.761 3.167 -1.045) 3.772 30.011 ( 1.761 3.167 -1.045) 3.772 32.034 ( -2.065 -2.774 -4.812) 5.926 32.034 ( 2.065 -2.774 -4.812) 5.926 36.013 ( -13.520 15.732 -14.567) 25.347 36.013 ( 13.520 15.732 -14.567) 25.347 ======================= Grid point 111 (28/105) ======================= q-point: ( 0.38 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.639 ( 16.858 16.858 17.781) 29.741 3.051 ( 0.941 0.941 20.606) 20.649 3.350 ( 11.810 11.810 -2.535) 16.893 3.655 ( 0.324 0.324 1.191) 1.276 3.986 ( 21.326 21.326 -4.124) 30.440 4.561 ( 7.047 7.047 -9.586) 13.828 4.608 ( 7.479 7.479 -7.562) 13.002 4.773 ( -11.390 -11.390 -9.891) 18.902 5.233 ( 7.490 7.490 14.597) 18.035 5.293 ( 1.130 1.130 11.295) 11.407 6.048 ( -4.853 -4.853 3.070) 7.519 6.060 ( -5.570 -5.570 7.766) 11.062 7.623 ( 13.513 13.513 -4.870) 19.721 7.913 ( 1.359 1.359 -5.011) 5.366 8.205 ( 1.727 1.727 1.720) 2.988 8.248 ( 0.129 0.129 2.920) 2.926 9.071 ( 10.509 10.509 -0.062) 14.862 9.382 ( -3.269 -3.269 0.958) 4.722 10.306 ( -3.074 -3.074 2.977) 5.269 10.325 ( -3.842 -3.842 3.649) 6.544 12.086 ( 6.770 6.770 -4.086) 10.410 12.289 ( 11.048 11.048 -3.969) 16.121 12.299 ( -2.900 -2.900 -11.111) 11.844 12.622 ( -4.427 -4.427 -4.614) 7.777 13.738 ( 4.871 4.871 -14.165) 15.751 13.786 ( 3.318 3.318 -16.831) 17.473 16.196 ( -1.080 -1.080 -1.003) 1.827 16.432 ( -10.347 -10.347 -3.325) 15.006 16.968 ( 2.437 2.437 1.226) 3.658 17.004 ( 0.320 0.320 1.919) 1.972 18.100 ( 2.930 2.930 16.084) 16.610 18.159 ( -0.097 -0.097 17.461) 17.461 19.648 ( -0.729 -0.729 49.776) 49.786 19.682 ( -3.022 -3.022 52.693) 52.866 29.281 ( -2.039 -2.039 0.073) 2.885 29.378 ( -7.469 -7.469 0.083) 10.563 30.035 ( 3.369 3.369 -1.535) 5.005 30.076 ( 1.251 1.251 -0.972) 2.019 31.988 ( -1.223 -1.223 -3.700) 4.084 32.012 ( -3.197 -3.197 -5.165) 6.864 36.039 ( 17.666 17.666 -14.440) 28.857 36.320 ( 4.195 4.195 -15.134) 16.255 ======================= Grid point 112 (29/105) ======================= q-point: (-0.50 0.38 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.928 ( -12.065 12.073 18.795) 25.389 2.928 ( 12.065 12.073 18.795) 25.389 3.554 ( -8.977 4.286 -0.788) 9.979 3.554 ( 8.977 4.286 -0.788) 9.979 4.404 ( -20.516 7.410 -7.246) 22.985 4.404 ( 20.516 7.410 -7.246) 22.985 4.675 ( -1.249 3.252 -11.755) 12.261 4.675 ( 1.249 3.252 -11.755) 12.261 5.318 ( -0.605 3.541 14.450) 14.890 5.318 ( 0.605 3.541 14.450) 14.890 6.007 ( -0.313 -7.022 7.110) 9.998 6.007 ( 0.313 -7.022 7.110) 9.998 7.841 ( -8.251 9.863 -4.950) 13.779 7.841 ( 8.251 9.863 -4.950) 13.779 8.236 ( -1.302 0.760 2.127) 2.608 8.236 ( 1.302 0.760 2.127) 2.608 9.264 ( -8.641 2.360 0.630) 8.980 9.264 ( 8.641 2.360 0.630) 8.980 10.282 ( -0.520 -3.973 2.929) 4.963 10.282 ( 0.520 -3.973 2.929) 4.963 12.205 ( -5.917 3.023 -6.618) 9.378 12.205 ( 5.917 3.023 -6.618) 9.378 12.493 ( -9.011 3.809 -4.491) 10.765 12.493 ( 9.011 3.809 -4.491) 10.765 13.803 ( -1.516 4.644 -15.469) 16.222 13.803 ( 1.516 4.644 -15.469) 16.222 16.258 ( -6.926 -7.067 -1.986) 10.093 16.258 ( 6.926 -7.067 -1.986) 10.093 17.000 ( -0.851 1.654 1.845) 2.620 17.000 ( 0.851 1.654 1.845) 2.620 18.145 ( -1.526 1.564 16.422) 16.566 18.145 ( 1.526 1.564 16.422) 16.566 19.647 ( -0.778 -1.750 49.653) 49.689 19.647 ( 0.778 -1.750 49.653) 49.689 29.278 ( -2.413 -5.737 0.401) 6.237 29.278 ( 2.413 -5.737 0.401) 6.237 30.081 ( -1.046 3.504 -1.367) 3.904 30.081 ( 1.046 3.504 -1.367) 3.904 31.977 ( -0.432 -2.617 -4.143) 4.919 31.977 ( 0.432 -2.617 -4.143) 4.919 36.291 ( -7.566 11.451 -14.447) 19.927 36.291 ( 7.566 11.451 -14.447) 19.927 ======================= Grid point 125 (30/105) ======================= q-point: (-0.50 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.063 ( 0.000 0.000 22.136) 22.136 3.063 ( 0.000 0.000 22.136) 22.136 3.568 ( 0.000 0.000 -4.704) 4.704 3.568 ( 0.000 0.000 -4.704) 4.704 4.494 ( -0.000 -0.000 -8.723) 8.723 4.494 ( 0.000 0.000 -8.723) 8.723 4.693 ( -0.000 -0.000 -13.760) 13.760 4.693 ( 0.000 0.000 -13.760) 13.760 5.355 ( 0.000 0.000 14.860) 14.860 5.355 ( 0.000 0.000 14.860) 14.860 5.945 ( 0.000 0.000 10.239) 10.239 5.945 ( 0.000 0.000 10.239) 10.239 7.943 ( -0.000 -0.000 -4.688) 4.688 7.943 ( 0.000 0.000 -4.688) 4.688 8.242 ( 0.000 0.000 1.508) 1.508 8.242 ( 0.000 0.000 1.508) 1.508 9.286 ( 0.000 0.000 1.143) 1.143 9.286 ( 0.000 0.000 1.143) 1.143 10.244 ( 0.000 0.000 2.383) 2.383 10.244 ( 0.000 0.000 2.383) 2.383 12.228 ( 0.000 0.000 -5.663) 5.663 12.228 ( 0.000 0.000 -5.663) 5.663 12.537 ( 0.000 0.000 -4.986) 4.986 12.537 ( 0.000 0.000 -4.986) 4.986 13.851 ( -0.000 -0.000 -15.853) 15.853 13.851 ( 0.000 0.000 -15.853) 15.853 16.186 ( 0.000 0.000 -1.481) 1.481 16.186 ( 0.000 0.000 -1.481) 1.481 17.017 ( 0.000 0.000 2.146) 2.146 17.017 ( 0.000 0.000 2.146) 2.146 18.163 ( 0.000 0.000 16.313) 16.313 18.163 ( 0.000 0.000 16.313) 16.313 19.630 ( -0.000 -0.000 48.268) 48.268 19.630 ( 0.000 0.000 48.268) 48.268 29.216 ( 0.000 0.000 0.840) 0.840 29.216 ( 0.000 0.000 0.840) 0.840 30.119 ( 0.000 0.000 -1.579) 1.579 30.119 ( 0.000 0.000 -1.579) 1.579 31.949 ( 0.000 0.000 -3.881) 3.881 31.949 ( 0.000 0.000 -3.881) 3.881 36.408 ( 0.000 0.000 -14.378) 14.378 36.408 ( 0.000 0.000 -14.378) 14.378 ======================= Grid point 162 (31/105) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.000 0.000 21.175) 21.175 0.993 ( 0.000 0.000 21.175) 21.175 1.804 ( 0.000 0.000 26.458) 26.458 2.294 ( 0.000 0.000 62.730) 62.730 2.704 ( -0.000 -0.000 7.458) 7.458 2.704 ( 0.000 0.000 7.458) 7.458 4.437 ( -0.000 -0.000 43.070) 43.070 4.906 ( 0.000 0.000 14.425) 14.425 5.536 ( 0.000 0.000 -25.777) 25.777 5.536 ( 0.000 0.000 -25.777) 25.777 6.369 ( -0.000 0.000 -10.946) 10.946 6.369 ( 0.000 0.000 -10.946) 10.946 7.192 ( 0.000 0.000 10.422) 10.422 7.942 ( 0.000 -0.000 2.095) 2.095 7.942 ( 0.000 0.000 2.095) 2.095 8.188 ( 0.000 0.000 8.214) 8.214 8.188 ( 0.000 0.000 8.214) 8.214 8.222 ( -0.000 -0.000 6.012) 6.012 10.741 ( 0.000 0.000 -3.470) 3.470 10.867 ( 0.000 0.000 12.050) 12.050 10.867 ( -0.000 0.000 12.050) 12.050 11.531 ( 0.000 -0.000 7.540) 7.540 11.531 ( -0.000 0.000 7.540) 7.540 12.879 ( 0.000 0.000 -21.566) 21.566 13.108 ( 0.000 0.000 -18.128) 18.128 13.189 ( -0.000 -0.000 -3.430) 3.430 16.556 ( 0.000 -0.000 -2.796) 2.796 16.556 ( 0.000 0.000 -2.796) 2.796 17.001 ( 0.000 0.000 -4.144) 4.144 17.001 ( -0.000 0.000 -4.144) 4.144 18.194 ( -0.000 -0.000 18.450) 18.450 18.645 ( 0.000 0.000 12.943) 12.943 20.928 ( 0.000 0.000 75.534) 75.534 25.827 ( 0.000 0.000 20.469) 20.469 29.368 ( 0.000 0.000 -1.094) 1.094 29.903 ( 0.000 0.000 -1.312) 1.312 29.903 ( 0.000 0.000 -1.312) 1.312 29.936 ( 0.000 0.000 -2.106) 2.106 29.936 ( 0.000 0.000 -2.106) 2.106 31.818 ( 0.000 0.000 -3.651) 3.651 32.604 ( 0.000 0.000 -0.679) 0.679 35.671 ( 0.000 0.000 -9.357) 9.357 ======================= Grid point 163 (32/105) ======================= q-point: ( 0.12 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 17.717 0.000 18.236) 25.425 1.605 ( 42.073 0.000 18.110) 45.805 2.039 ( 22.766 0.000 20.745) 30.801 2.468 ( 19.524 0.000 53.946) 57.370 2.683 ( -2.193 0.000 7.828) 8.130 3.109 ( 36.497 0.000 6.394) 37.053 4.315 ( -9.040 0.000 42.282) 43.238 4.915 ( 1.643 0.000 13.145) 13.248 5.471 ( -7.685 0.000 -24.517) 25.693 5.528 ( -2.184 0.000 -23.460) 23.561 6.386 ( 1.781 0.000 -3.800) 4.196 6.386 ( 2.730 0.000 -10.361) 10.715 6.843 ( -16.082 0.000 13.680) 21.113 7.872 ( -7.428 0.000 1.867) 7.659 8.059 ( 10.089 0.000 2.607) 10.421 8.129 ( -1.451 0.000 5.072) 5.276 8.300 ( 3.547 0.000 8.209) 8.943 8.778 ( 36.100 0.000 -9.477) 37.323 10.738 ( -0.237 0.000 -1.618) 1.635 10.862 ( -0.506 0.000 11.723) 11.734 11.013 ( 13.913 0.000 0.383) 13.918 11.504 ( -2.287 0.000 6.013) 6.433 11.611 ( 8.032 0.000 6.016) 10.035 12.935 ( 5.286 0.000 -20.782) 21.444 13.117 ( 1.070 0.000 -17.976) 18.008 13.136 ( -5.505 0.000 -3.289) 6.413 16.538 ( -1.554 0.000 -2.538) 2.976 16.574 ( 1.892 0.000 -2.868) 3.436 16.985 ( -1.665 0.000 -4.096) 4.422 16.986 ( -1.564 0.000 -4.493) 4.757 18.210 ( 1.557 0.000 18.963) 19.027 18.627 ( -1.782 0.000 13.945) 14.058 20.932 ( 0.577 0.000 75.498) 75.500 24.262 (-106.619 0.000 77.717) 131.938 29.354 ( -0.641 0.000 -1.247) 1.402 29.877 ( -4.314 0.000 -2.895) 5.195 29.904 ( 0.170 0.000 -1.348) 1.358 29.935 ( -0.138 0.000 -2.023) 2.027 31.183 ( 68.868 0.000 -41.330) 80.318 31.844 ( 3.277 0.000 -4.182) 5.313 32.864 ( 32.948 0.000 -6.988) 33.681 35.675 ( 0.317 0.000 -10.886) 10.890 ======================= Grid point 164 (33/105) ======================= q-point: ( 0.25 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 265 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( 21.515 0.000 15.053) 26.258 2.217 ( 22.892 0.000 31.452) 38.901 2.575 ( 14.316 0.000 7.923) 16.362 2.649 ( 15.309 0.000 10.717) 18.687 2.953 ( 21.578 0.000 32.411) 38.937 3.868 ( 36.742 0.000 4.222) 36.983 4.250 ( 5.387 0.000 33.930) 34.355 4.993 ( 6.939 0.000 10.101) 12.255 5.205 ( -20.048 0.000 -20.058) 28.359 5.437 ( -6.316 0.000 -15.274) 16.528 6.449 ( 4.943 0.000 4.114) 6.431 6.509 ( 10.217 0.000 -9.850) 14.191 6.697 ( -1.931 0.000 4.057) 4.493 7.675 ( -12.400 0.000 -0.611) 12.415 8.137 ( 1.773 0.000 4.534) 4.868 8.328 ( 17.186 0.000 0.778) 17.204 8.335 ( 0.046 0.000 8.351) 8.351 9.216 ( 9.681 0.000 -6.480) 11.650 10.739 ( 0.502 0.000 1.996) 2.058 10.847 ( -1.100 0.000 10.924) 10.979 11.280 ( 9.603 0.000 -13.122) 16.260 11.481 ( 1.253 0.000 -1.189) 1.727 11.826 ( 13.669 0.000 3.120) 14.021 12.980 ( -10.427 0.000 -2.867) 10.814 13.055 ( 6.408 0.000 -19.718) 20.733 13.153 ( 2.614 0.000 -18.193) 18.380 16.516 ( -0.018 0.000 -2.332) 2.332 16.626 ( 3.383 0.000 -3.055) 4.558 16.936 ( -3.820 0.000 -4.917) 6.227 16.939 ( -3.075 0.000 -3.963) 5.017 18.251 ( 2.744 0.000 20.026) 20.213 18.578 ( -3.239 0.000 16.096) 16.418 20.960 ( 2.712 0.000 75.890) 75.938 22.589 ( -64.214 0.000 98.430) 117.525 29.348 ( 0.323 0.000 -1.319) 1.357 29.761 ( -7.320 0.000 -2.525) 7.743 29.909 ( 0.281 0.000 -1.427) 1.455 29.931 ( -0.227 0.000 -1.832) 1.846 31.765 ( 6.707 0.000 -16.701) 17.997 31.970 ( 5.843 0.000 -13.298) 14.525 33.831 ( 54.273 0.000 -29.156) 61.609 35.671 ( -1.485 0.000 -14.448) 14.524 ======================= Grid point 165 (34/105) ======================= q-point: ( 0.38 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 18.097 0.000 13.172) 22.383 2.479 ( -8.512 0.000 9.723) 12.923 2.601 ( 17.889 0.000 33.052) 37.582 3.101 ( -4.096 0.000 29.318) 29.603 3.329 ( 38.196 0.000 0.487) 38.199 4.403 ( 17.604 0.000 4.886) 18.270 4.478 ( 12.854 0.000 18.788) 22.765 4.711 ( -30.407 0.000 -13.984) 33.468 5.172 ( 9.866 0.000 6.205) 11.655 5.335 ( -3.218 0.000 -6.531) 7.281 6.560 ( 5.776 0.000 4.324) 7.216 6.684 ( -0.596 0.000 2.234) 2.312 6.766 ( 15.671 0.000 -8.869) 18.007 7.404 ( -15.449 0.000 -3.949) 15.946 8.186 ( 3.068 0.000 5.296) 6.120 8.309 ( -2.485 0.000 7.622) 8.017 8.688 ( 19.094 0.000 -0.829) 19.112 9.234 ( -6.052 0.000 -1.824) 6.321 10.758 ( 1.359 0.000 5.310) 5.481 10.821 ( -1.571 0.000 9.665) 9.791 11.373 ( 3.153 0.000 -7.060) 7.732 11.514 ( -0.570 0.000 -12.148) 12.161 12.120 ( 16.384 0.000 0.663) 16.397 12.740 ( -14.238 0.000 -2.144) 14.398 13.162 ( 4.351 0.000 -19.393) 19.875 13.204 ( 2.110 0.000 -19.005) 19.122 16.559 ( 4.628 0.000 -2.853) 5.437 16.701 ( 4.251 0.000 -3.298) 5.380 16.832 ( -6.899 0.000 -4.554) 8.266 16.869 ( -4.043 0.000 -3.772) 5.529 18.318 ( 4.220 0.000 20.339) 20.773 18.503 ( -4.475 0.000 18.047) 18.594 21.051 ( 7.136 0.000 77.971) 78.296 21.695 ( -31.727 0.000 91.758) 97.088 29.377 ( 2.955 0.000 -1.402) 3.271 29.608 ( -8.076 0.000 -2.040) 8.330 29.915 ( 0.320 0.000 -1.498) 1.532 29.927 ( -0.275 0.000 -1.653) 1.676 31.848 ( 3.842 0.000 -9.917) 10.635 31.994 ( -2.086 0.000 -10.479) 10.685 34.719 ( 37.179 0.000 -26.387) 45.591 35.578 ( -9.192 0.000 -17.776) 20.012 ======================= Grid point 166 (35/105) ======================= q-point: (-0.50 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( -13.100 0.000 11.432) 17.387 2.272 ( 13.100 0.000 11.432) 17.387 2.911 ( -13.840 0.000 30.725) 33.698 2.911 ( 13.840 0.000 30.725) 33.698 4.058 ( -36.507 0.000 -7.350) 37.239 4.058 ( 36.507 0.000 -7.350) 37.239 4.587 ( -2.344 0.000 8.438) 8.757 4.587 ( 2.344 0.000 8.438) 8.757 5.298 ( -2.688 0.000 1.430) 3.045 5.298 ( 2.688 0.000 1.430) 3.045 6.650 ( -3.237 0.000 3.345) 4.655 6.650 ( 3.237 0.000 3.345) 4.655 7.087 ( -17.018 0.000 -6.831) 18.338 7.087 ( 17.018 0.000 -6.831) 18.338 8.249 ( -3.387 0.000 6.468) 7.301 8.249 ( 3.387 0.000 6.468) 7.301 9.025 ( -14.848 0.000 -1.204) 14.897 9.025 ( 14.848 0.000 -1.204) 14.897 10.788 ( -1.719 0.000 7.839) 8.025 10.788 ( 1.719 0.000 7.839) 8.025 11.452 ( -4.686 0.000 -9.251) 10.370 11.452 ( 4.686 0.000 -9.251) 10.370 12.441 ( -16.410 0.000 -1.030) 16.442 12.441 ( 16.410 0.000 -1.030) 16.442 13.216 ( -1.108 0.000 -19.377) 19.409 13.216 ( 1.108 0.000 -19.377) 19.409 16.684 ( -7.770 0.000 -3.715) 8.613 16.684 ( 7.770 0.000 -3.715) 8.613 16.786 ( -4.457 0.000 -3.545) 5.695 16.786 ( 4.457 0.000 -3.545) 5.695 18.410 ( -5.025 0.000 19.493) 20.130 18.410 ( 5.025 0.000 19.493) 20.130 21.259 ( -15.317 0.000 83.139) 84.539 21.259 ( 15.317 0.000 83.139) 84.539 29.467 ( -6.220 0.000 -1.630) 6.430 29.467 ( 6.220 0.000 -1.630) 6.430 29.921 ( -0.309 0.000 -1.554) 1.584 29.921 ( 0.309 0.000 -1.554) 1.584 31.927 ( -4.180 0.000 -9.032) 9.953 31.927 ( 4.180 0.000 -9.032) 9.953 35.284 ( -21.823 0.000 -21.080) 30.341 35.284 ( 21.823 0.000 -21.080) 30.341 ======================= Grid point 172 (36/105) ======================= q-point: ( 0.12 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 26.722 26.722 11.315) 39.449 1.750 ( 22.337 22.337 21.520) 38.224 2.238 ( 19.574 19.574 16.932) 32.450 2.654 ( 19.975 19.975 46.426) 54.345 2.985 ( 12.473 12.473 7.640) 19.223 3.191 ( 21.587 21.587 6.257) 31.163 4.262 ( -4.039 -4.039 40.945) 41.341 4.914 ( 1.031 1.031 11.789) 11.879 5.429 ( -6.075 -6.075 -23.302) 24.836 5.476 ( -4.314 -4.314 -20.425) 21.317 6.293 ( -3.255 -3.255 -8.519) 9.683 6.501 ( 5.287 5.287 2.626) 7.925 6.734 ( -5.374 -5.374 6.576) 10.050 7.849 ( -4.096 -4.096 0.440) 5.810 8.091 ( 7.164 7.164 1.555) 10.250 8.195 ( 1.149 1.149 6.707) 6.901 8.289 ( 2.322 2.322 6.684) 7.447 9.058 ( 19.867 19.867 -10.258) 29.910 10.713 ( -2.206 -2.206 0.414) 3.146 10.795 ( -3.373 -3.373 10.659) 11.677 11.212 ( 15.505 15.505 -8.180) 23.403 11.572 ( 2.965 2.965 3.222) 5.288 11.611 ( 4.127 4.127 5.679) 8.143 12.988 ( 4.999 4.999 -20.093) 21.301 13.065 ( -5.062 -5.062 -7.213) 10.162 13.151 ( 1.323 1.323 -13.904) 14.029 16.469 ( -4.175 -4.175 -2.482) 6.405 16.638 ( 3.897 3.897 -2.643) 6.112 16.930 ( -3.730 -3.730 -4.788) 7.124 17.003 ( -0.038 -0.038 -3.898) 3.898 18.230 ( 1.922 1.922 19.366) 19.556 18.614 ( -1.388 -1.388 14.926) 15.054 20.931 ( 0.112 0.112 75.401) 75.401 23.441 ( -65.965 -65.965 93.064) 131.772 29.302 ( -1.767 -1.767 0.089) 2.501 29.858 ( -3.289 -3.289 -2.686) 5.372 29.897 ( -0.715 -0.715 -2.717) 2.899 30.008 ( 2.625 2.625 -1.797) 4.125 31.600 ( 26.343 26.343 -38.858) 53.832 31.857 ( 1.695 1.695 -3.910) 4.587 33.211 ( 36.794 36.794 -18.659) 55.278 35.685 ( 1.031 1.031 -12.267) 12.354 ======================= Grid point 173 (37/105) ======================= q-point: ( 0.25 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( 17.084 31.608 13.910) 38.528 2.291 ( 22.601 10.152 22.892) 33.733 2.731 ( 29.683 13.301 8.566) 33.635 2.991 ( -2.444 30.044 12.415) 32.600 3.120 ( 19.345 17.159 29.102) 38.931 3.870 ( 35.233 1.144 4.364) 35.520 4.262 ( 6.833 1.687 32.701) 33.450 4.991 ( 7.118 0.473 8.572) 11.152 5.187 ( -18.505 -2.410 -18.626) 26.367 5.389 ( -4.669 -4.334 -13.639) 15.053 6.290 ( 3.329 -8.498 -4.854) 10.337 6.552 ( 0.883 -3.795 10.811) 11.491 6.769 ( 7.794 9.617 -6.434) 13.951 7.712 ( -9.636 3.048 -2.421) 10.392 8.170 ( 1.273 2.309 4.993) 5.646 8.330 ( 0.761 0.238 7.603) 7.645 8.373 ( 16.911 5.189 0.746) 17.705 9.317 ( 5.674 8.171 -4.726) 11.013 10.673 ( -1.548 -5.946 3.369) 7.008 10.747 ( -1.978 -6.917 9.361) 11.806 11.464 ( 6.622 14.514 -11.676) 19.769 11.598 ( 4.345 10.735 -6.191) 13.132 11.815 ( 13.621 -0.684 2.015) 13.787 12.923 ( -9.545 -5.211 -4.360) 11.717 13.103 ( 6.192 4.537 -19.124) 20.608 13.191 ( 2.793 3.258 -16.876) 17.413 16.408 ( -1.428 -7.452 -2.308) 7.931 16.712 ( 3.708 5.582 -2.621) 7.196 16.843 ( -5.260 -6.020 -5.148) 9.508 16.985 ( -1.821 1.400 -3.486) 4.175 18.278 ( 3.029 2.596 20.272) 20.660 18.575 ( -2.588 -0.356 16.993) 17.193 20.947 ( 1.841 -1.183 75.632) 75.663 22.274 ( -49.437 -28.155 98.590) 113.827 29.304 ( 1.532 -2.385 -0.155) 2.839 29.747 ( -7.458 -2.007 -2.235) 8.041 29.900 ( 0.673 -1.239 -2.418) 2.799 30.005 ( -1.733 5.045 -1.758) 5.617 31.830 ( 2.561 5.340 -13.957) 15.161 31.951 ( 4.982 -1.739 -12.748) 13.797 34.088 ( 46.491 24.710 -30.283) 60.737 35.702 ( -0.077 3.156 -15.559) 15.876 ======================= Grid point 174 (38/105) ======================= q-point: ( 0.38 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 15.690 27.202 11.819) 33.553 2.620 ( 9.713 12.802 16.865) 23.295 2.922 ( 0.078 30.004 20.002) 36.060 3.230 ( -2.105 13.819 25.852) 29.389 3.400 ( 33.049 7.171 2.418) 33.904 4.381 ( 16.942 -1.867 4.702) 17.681 4.479 ( 9.317 0.248 16.168) 18.662 4.716 ( -27.239 0.080 -12.874) 30.128 5.190 ( 10.368 2.420 6.513) 12.481 5.327 ( -1.027 -0.272 -5.139) 5.247 6.400 ( 6.910 -11.447 -0.375) 13.376 6.560 ( -0.480 -8.706 6.397) 10.814 6.968 ( 12.184 13.389 -6.486) 19.229 7.491 ( -12.977 8.031 -5.045) 16.073 8.209 ( 2.677 1.776 5.244) 6.150 8.317 ( -1.942 0.845 7.258) 7.561 8.736 ( 19.329 4.928 -0.690) 19.959 9.296 ( -6.922 5.546 -1.081) 8.936 10.659 ( 0.195 -8.416 5.392) 9.997 10.711 ( -1.831 -8.678 8.372) 12.196 11.527 ( 3.079 13.158 -5.560) 14.613 11.664 ( -0.107 12.957 -14.272) 19.277 12.107 ( 16.050 -1.161 -0.285) 16.095 12.701 ( -13.324 -3.682 -3.119) 14.171 13.206 ( 4.237 4.283 -18.843) 19.783 13.245 ( 2.215 3.826 -18.392) 18.916 16.434 ( 4.165 -9.272 -2.944) 10.582 16.709 ( -6.972 -7.321 -4.943) 11.253 16.796 ( 3.318 5.031 -2.691) 6.600 16.936 ( -3.181 3.199 -2.975) 5.404 18.347 ( 4.077 2.766 20.633) 21.213 18.513 ( -3.782 0.961 18.769) 19.170 21.016 ( 5.777 -3.242 77.478) 77.761 21.556 ( -26.393 -12.866 90.582) 95.222 29.353 ( 3.598 -1.810 -0.786) 4.103 29.590 ( -8.187 -2.100 -1.683) 8.618 29.917 ( 1.036 0.099 -1.979) 2.236 29.968 ( -1.778 3.456 -1.492) 4.163 31.872 ( 2.481 1.904 -9.367) 9.875 31.977 ( -1.400 -1.765 -9.898) 10.151 34.869 ( 33.639 14.966 -26.062) 45.109 35.641 ( -7.386 6.341 -18.625) 21.016 ======================= Grid point 175 (39/105) ======================= q-point: (-0.50 0.12 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( -10.004 23.973 9.059) 27.511 2.584 ( 10.004 23.973 9.059) 27.511 3.067 ( -11.206 17.573 29.195) 35.871 3.067 ( 11.206 17.573 29.195) 35.871 4.076 ( -34.380 1.762 -7.750) 35.286 4.076 ( 34.380 1.762 -7.750) 35.286 4.571 ( -3.622 -1.464 7.486) 8.444 4.571 ( 3.622 -1.464 7.486) 8.444 5.318 ( -2.170 2.468 2.528) 4.146 5.318 ( 2.170 2.468 2.528) 4.146 6.516 ( -4.349 -10.998 3.556) 12.350 6.516 ( 4.349 -10.998 3.556) 12.350 7.225 ( -14.021 11.722 -6.491) 19.394 7.225 ( 14.021 11.722 -6.491) 19.394 8.266 ( -3.039 1.412 6.220) 7.065 8.266 ( 3.039 1.412 6.220) 7.065 9.077 ( -15.160 5.018 -0.855) 15.992 9.077 ( 15.160 5.018 -0.855) 15.992 10.677 ( -1.497 -9.210 7.057) 11.700 10.677 ( 1.497 -9.210 7.057) 11.700 11.606 ( -4.580 13.313 -9.304) 16.876 11.606 ( 4.580 13.313 -9.304) 16.876 12.417 ( -15.737 -2.141 -1.919) 15.997 12.417 ( 15.737 -2.141 -1.919) 15.997 13.258 ( -1.001 4.083 -18.863) 19.326 13.258 ( 1.001 4.083 -18.863) 19.326 16.557 ( -7.892 -9.371 -4.114) 12.924 16.557 ( 7.892 -9.371 -4.114) 12.924 16.868 ( -3.727 4.899 -2.682) 6.714 16.868 ( 3.727 4.899 -2.682) 6.714 18.432 ( -4.511 2.136 19.987) 20.600 18.432 ( 4.511 2.136 19.987) 20.600 21.190 ( -12.928 -6.518 82.319) 83.583 21.190 ( 12.928 -6.518 82.319) 83.583 29.448 ( -6.258 -1.921 -1.231) 6.661 29.448 ( 6.258 -1.921 -1.231) 6.661 29.939 ( -1.271 1.681 -1.598) 2.645 29.939 ( 1.271 1.681 -1.598) 2.645 31.928 ( -3.117 -0.216 -8.633) 9.181 31.928 ( 3.117 -0.216 -8.633) 9.181 35.384 ( -19.721 10.055 -21.473) 30.840 35.384 ( 19.721 10.055 -21.473) 30.840 ======================= Grid point 182 (40/105) ======================= q-point: ( 0.25 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 15.260 15.260 25.176) 33.159 2.667 ( 22.160 22.160 1.771) 31.390 3.088 ( 22.323 22.323 3.960) 31.818 3.403 ( 11.200 11.200 33.340) 36.911 3.527 ( 13.452 13.452 9.075) 21.078 4.024 ( 17.634 17.634 2.911) 25.107 4.352 ( 8.428 8.428 25.409) 28.066 4.999 ( -6.960 -6.960 -12.025) 15.540 5.117 ( 2.037 2.037 2.219) 3.636 5.320 ( -1.211 -1.211 -8.050) 8.230 6.180 ( -2.207 -2.207 -3.445) 4.648 6.457 ( -4.654 -4.654 11.645) 13.376 6.991 ( 12.386 12.386 -6.415) 18.654 7.746 ( -0.661 -0.661 -5.463) 5.542 8.198 ( 1.128 1.128 4.468) 4.744 8.344 ( 0.473 0.473 7.247) 7.278 8.559 ( 13.977 13.977 0.700) 19.779 9.437 ( 2.697 2.697 -1.154) 3.985 10.557 ( -5.065 -5.065 4.728) 8.583 10.630 ( -5.132 -5.132 8.275) 11.007 11.728 ( 8.947 8.947 -10.740) 16.597 11.800 ( 8.598 8.598 -3.059) 12.538 11.854 ( 7.767 7.767 -8.893) 14.133 12.795 ( -7.939 -7.939 -4.887) 12.245 13.209 ( 5.854 5.854 -18.323) 20.106 13.264 ( 4.111 4.111 -17.145) 18.104 16.284 ( -4.550 -4.550 -1.854) 6.697 16.707 ( -7.859 -7.859 -5.497) 12.399 16.814 ( 4.643 4.643 -2.215) 6.930 16.997 ( -0.118 -0.118 -2.633) 2.638 18.341 ( 3.640 3.640 20.897) 21.522 18.563 ( -0.939 -0.939 18.855) 18.901 20.928 ( -0.383 -0.383 75.388) 75.390 21.702 ( -27.411 -27.411 94.552) 102.190 29.291 ( 0.741 0.741 0.179) 1.062 29.662 ( -6.696 -6.696 -1.385) 9.570 29.898 ( 1.236 1.236 -2.395) 2.965 30.049 ( -0.320 -0.320 -1.844) 1.898 31.912 ( 0.667 0.667 -4.960) 5.048 31.917 ( 0.334 0.334 -15.796) 15.803 34.668 ( 32.252 32.252 -28.807) 53.946 35.778 ( 3.812 3.812 -18.228) 19.008 ======================= Grid point 183 (41/105) ======================= q-point: ( 0.38 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.715 ( 15.017 15.394 19.197) 28.827 2.983 ( 8.807 19.492 1.390) 21.434 3.452 ( 0.920 19.634 27.014) 33.408 3.575 ( 21.841 14.149 -0.986) 26.042 3.613 ( 2.041 16.870 17.532) 24.416 4.366 ( 13.586 1.657 1.954) 13.825 4.501 ( 0.964 2.190 8.463) 8.795 4.683 ( -19.026 -4.579 -12.657) 23.306 5.292 ( 10.314 8.501 8.265) 15.715 5.360 ( 4.468 4.515 0.937) 6.420 6.206 ( 4.237 -7.555 1.121) 8.734 6.381 ( -3.542 -8.835 9.482) 13.435 7.237 ( 12.893 14.162 -6.638) 20.269 7.667 ( -7.376 8.919 -6.908) 13.479 8.234 ( 2.606 0.746 4.018) 4.846 8.334 ( -1.492 0.618 6.528) 6.724 8.876 ( 17.597 9.381 0.374) 19.945 9.398 ( -6.661 3.811 0.695) 7.705 10.493 ( -1.478 -7.820 5.080) 9.442 10.547 ( -3.507 -7.738 7.380) 11.253 11.802 ( 3.215 13.914 -5.614) 15.344 11.916 ( 0.899 11.409 -14.845) 18.744 12.094 ( 15.045 0.509 -2.978) 15.345 12.615 ( -10.804 -4.844 -4.670) 12.728 13.308 ( 4.065 5.701 -18.178) 19.480 13.335 ( 2.764 5.086 -18.229) 19.126 16.260 ( 2.407 -7.754 -2.313) 8.442 16.540 ( -9.212 -9.509 -5.058) 14.172 16.893 ( 3.541 4.505 -1.996) 6.068 16.983 ( -1.204 1.848 -2.055) 3.015 18.413 ( 3.786 3.785 21.300) 21.962 18.535 ( -2.060 1.089 20.291) 20.424 20.946 ( 2.667 -3.422 76.465) 76.588 21.276 ( -16.562 -14.288 86.799) 89.513 29.320 ( 2.290 -1.720 -0.098) 2.866 29.514 ( -7.737 -5.845 -0.550) 9.712 29.937 ( 2.453 2.213 -2.164) 3.949 30.022 ( -1.920 1.912 -1.571) 3.132 31.896 ( -0.117 0.191 -8.696) 8.698 31.931 ( -0.628 -2.682 -8.018) 8.478 35.246 ( 26.128 22.250 -24.961) 42.436 35.802 ( -2.568 9.298 -20.596) 22.743 ======================= Grid point 184 (42/105) ======================= q-point: (-0.50 0.25 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( -9.251 16.283 10.324) 21.384 2.964 ( 9.251 16.283 10.324) 21.384 3.512 ( -5.736 21.163 22.697) 31.558 3.512 ( 5.736 21.163 22.697) 31.558 4.126 ( -28.056 3.511 -9.427) 29.805 4.126 ( 28.056 3.511 -9.427) 29.805 4.543 ( -5.278 -1.022 3.206) 6.260 4.543 ( 5.278 -1.022 3.206) 6.260 5.412 ( -1.167 7.265 6.304) 9.689 5.412 ( 1.167 7.265 6.304) 9.689 6.303 ( -4.822 -9.740 6.070) 12.449 6.303 ( 4.822 -9.740 6.070) 12.449 7.478 ( -11.662 13.544 -7.130) 19.243 7.478 ( 11.662 13.544 -7.130) 19.243 8.290 ( -2.875 0.776 5.101) 5.907 8.290 ( 2.875 0.776 5.101) 5.907 9.192 ( -14.192 6.126 0.486) 15.465 9.192 ( 14.192 6.126 0.486) 15.465 10.496 ( -1.588 -8.727 6.092) 10.761 10.496 ( 1.588 -8.727 6.092) 10.761 11.876 ( -3.869 12.986 -9.537) 16.569 11.876 ( 3.869 12.986 -9.537) 16.569 12.377 ( -13.776 -1.508 -4.021) 14.430 12.377 ( 13.776 -1.508 -4.021) 14.430 13.356 ( -0.729 5.530 -18.428) 19.254 13.356 ( 0.729 5.530 -18.428) 19.254 16.367 ( -8.005 -9.637 -3.766) 13.082 16.367 ( 8.005 -9.637 -3.766) 13.082 16.950 ( -2.316 3.585 -1.881) 4.664 16.950 ( 2.316 3.585 -1.881) 4.664 18.483 ( -3.272 2.862 21.047) 21.491 18.483 ( 3.272 2.862 21.047) 21.491 21.045 ( -7.991 -7.515 80.147) 80.894 21.045 ( 7.991 -7.515 80.147) 80.894 29.388 ( -5.004 -4.368 -0.185) 6.645 29.388 ( 5.004 -4.368 -0.185) 6.645 29.983 ( -2.172 2.860 -1.786) 4.011 29.983 ( 2.172 2.860 -1.786) 4.011 31.909 ( -1.210 -1.794 -7.689) 7.987 31.909 ( 1.210 -1.794 -7.689) 7.987 35.642 ( -14.421 15.404 -22.327) 30.721 35.642 ( 14.421 15.404 -22.327) 30.721 ======================= Grid point 192 (43/105) ======================= q-point: ( 0.38 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.008 ( 14.890 14.890 14.950) 25.824 3.273 ( 9.035 9.035 -5.270) 13.822 3.632 ( 2.542 2.542 37.547) 37.719 3.794 ( 0.772 0.772 16.996) 17.031 3.866 ( 16.953 16.953 -8.049) 25.290 4.452 ( 5.497 5.497 -1.737) 7.966 4.509 ( -11.669 -11.669 -16.871) 23.601 4.547 ( 0.132 0.132 2.427) 2.434 5.475 ( 8.093 8.093 10.129) 15.284 5.485 ( 6.720 6.720 8.225) 12.569 6.136 ( 0.274 0.274 5.600) 5.613 6.248 ( -4.710 -4.710 10.757) 12.652 7.504 ( 13.051 13.051 -7.200) 19.811 7.782 ( 1.749 1.749 -7.530) 7.926 8.248 ( 1.257 1.257 2.442) 3.020 8.330 ( -1.222 -1.222 5.037) 5.326 9.084 ( 11.523 11.523 1.806) 16.395 9.412 ( -2.813 -2.813 2.252) 4.571 10.380 ( -3.605 -3.605 4.349) 6.701 10.422 ( -5.052 -5.052 6.084) 9.384 11.996 ( 5.394 5.394 -5.857) 9.617 12.065 ( 2.876 2.876 -10.147) 10.932 12.179 ( 9.650 9.650 -7.273) 15.464 12.516 ( -5.744 -5.744 -6.304) 10.282 13.406 ( 4.024 4.024 -18.298) 19.163 13.422 ( 3.391 3.391 -18.867) 19.467 16.166 ( -1.448 -1.448 -2.069) 2.911 16.356 ( -9.123 -9.123 -4.293) 13.597 16.966 ( 2.979 2.979 -1.641) 4.521 17.008 ( 0.673 0.673 -1.556) 1.824 18.483 ( 3.207 3.207 21.800) 22.267 18.548 ( 0.025 0.025 21.418) 21.418 20.903 ( -0.772 -0.772 76.173) 76.180 21.047 ( -9.070 -9.070 81.744) 82.744 29.287 ( -1.355 -1.355 0.670) 2.030 29.385 ( -6.587 -6.587 0.775) 9.347 29.995 ( 3.282 3.282 -2.474) 5.259 30.048 ( 0.786 0.786 -1.884) 2.188 31.878 ( -1.395 -1.395 -8.313) 8.544 31.891 ( -1.527 -1.527 -6.092) 6.463 35.657 ( 18.585 18.585 -23.748) 35.423 35.945 ( 4.041 4.041 -22.236) 22.959 ======================= Grid point 193 (44/105) ======================= q-point: (-0.50 0.38 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.258 ( -9.365 13.905 5.017) 17.499 3.258 ( 9.365 13.905 5.017) 17.499 3.718 ( -6.395 0.898 26.574) 27.347 3.718 ( 6.395 0.898 26.574) 27.347 4.207 ( -17.626 4.235 -13.062) 22.344 4.207 ( 17.626 4.235 -13.062) 22.343 4.533 ( -2.468 -0.255 -2.233) 3.338 4.533 ( 2.468 -0.255 -2.233) 3.338 5.555 ( -0.172 5.697 10.253) 11.731 5.555 ( 0.172 5.697 10.253) 11.731 6.180 ( -3.084 -2.529 9.626) 10.420 6.180 ( 3.084 -2.529 9.626) 10.420 7.716 ( -8.095 10.132 -7.421) 14.942 7.716 ( 8.095 10.132 -7.421) 14.942 8.290 ( -2.614 -0.771 3.022) 4.069 8.290 ( 2.614 -0.771 3.022) 4.069 9.292 ( -9.178 3.790 2.525) 10.246 9.292 ( 9.178 3.790 2.525) 10.246 10.358 ( -1.296 -5.209 4.693) 7.130 10.358 ( 1.296 -5.209 4.693) 7.130 12.062 ( -2.132 5.762 -7.334) 9.568 12.062 ( 2.132 5.762 -7.334) 9.568 12.376 ( -9.086 1.338 -7.363) 11.771 12.376 ( 9.086 1.338 -7.363) 11.771 13.452 ( -0.463 3.873 -18.862) 19.261 13.452 ( 0.463 3.873 -18.862) 19.261 16.208 ( -5.506 -6.206 -2.991) 8.819 16.208 ( 5.506 -6.206 -2.991) 8.819 17.006 ( -1.059 2.108 -1.465) 2.777 17.006 ( 1.059 2.108 -1.465) 2.777 18.532 ( -1.722 1.930 21.837) 21.989 18.532 ( 1.722 1.930 21.837) 21.989 20.927 ( -3.511 -4.340 77.830) 78.030 20.927 ( 3.511 -4.340 77.830) 78.030 29.293 ( -2.502 -4.665 1.236) 5.436 29.293 ( 2.502 -4.665 1.236) 5.436 30.044 ( -1.409 2.981 -2.408) 4.083 30.044 ( 1.409 2.981 -2.408) 4.083 31.869 ( -0.520 -1.965 -6.750) 7.049 31.869 ( 0.520 -1.965 -6.750) 7.049 35.916 ( -7.564 11.316 -23.032) 26.753 35.916 ( 7.564 11.316 -23.032) 26.753 ======================= Grid point 206 (45/105) ======================= q-point: (-0.50 -0.50 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.433 ( -0.000 -0.000 -8.377) 8.377 3.433 ( 0.000 0.000 -8.377) 8.377 3.676 ( -0.000 -0.000 39.527) 39.527 3.676 ( 0.000 0.000 39.527) 39.527 4.254 ( 0.000 0.000 -15.660) 15.660 4.254 ( 0.000 0.000 -15.660) 15.660 4.529 ( 0.000 0.000 -3.130) 3.130 4.529 ( 0.000 0.000 -3.130) 3.130 5.605 ( 0.000 0.000 11.492) 11.492 5.605 ( 0.000 0.000 11.492) 11.492 6.170 ( 0.000 0.000 11.341) 11.341 6.170 ( 0.000 0.000 11.341) 11.341 7.824 ( -0.000 -0.000 -7.151) 7.151 7.824 ( 0.000 0.000 -7.151) 7.151 8.276 ( 0.000 0.000 1.683) 1.683 8.276 ( 0.000 0.000 1.683) 1.683 9.329 ( 0.000 0.000 3.612) 3.612 9.329 ( 0.000 0.000 3.612) 3.612 10.306 ( 0.000 0.000 3.879) 3.879 10.306 ( 0.000 0.000 3.879) 3.879 12.112 ( 0.000 0.000 -5.604) 5.604 12.112 ( 0.000 0.000 -5.604) 5.604 12.397 ( 0.000 0.000 -9.220) 9.220 12.397 ( 0.000 0.000 -9.220) 9.220 13.491 ( 0.000 0.000 -19.260) 19.260 13.491 ( 0.000 0.000 -19.260) 19.260 16.146 ( 0.000 0.000 -2.604) 2.604 16.146 ( 0.000 0.000 -2.604) 2.604 17.027 ( 0.000 0.000 -1.344) 1.344 17.027 ( 0.000 0.000 -1.344) 1.344 18.551 ( 0.000 0.000 22.059) 22.059 18.551 ( 0.000 0.000 22.059) 22.059 20.884 ( -0.000 -0.000 76.863) 76.863 20.884 ( 0.000 0.000 76.863) 76.863 29.242 ( 0.000 0.000 1.921) 1.921 29.242 ( 0.000 0.000 1.921) 1.921 30.076 ( 0.000 0.000 -2.793) 2.793 30.076 ( 0.000 0.000 -2.793) 2.793 31.847 ( 0.000 0.000 -6.350) 6.350 31.847 ( 0.000 0.000 -6.350) 6.350 36.032 ( 0.000 0.000 -23.282) 23.282 36.032 ( 0.000 0.000 -23.282) 23.282 ======================= Grid point 243 (46/105) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 0.000 -0.000 13.382) 13.382 1.331 ( 0.000 0.000 13.382) 13.382 2.316 ( 0.000 0.000 25.621) 25.621 2.855 ( 0.000 0.000 7.727) 7.727 2.855 ( 0.000 0.000 7.727) 7.727 3.474 ( 0.000 0.000 57.786) 57.786 5.014 ( 0.000 0.000 -27.336) 27.336 5.014 ( 0.000 0.000 -27.336) 27.336 5.221 ( 0.000 0.000 17.534) 17.534 5.294 ( 0.000 0.000 43.891) 43.891 6.077 ( 0.000 0.000 -18.144) 18.144 6.077 ( -0.000 -0.000 -18.144) 18.144 7.427 ( 0.000 0.000 13.283) 13.283 8.031 ( 0.000 0.000 6.779) 6.779 8.031 ( 0.000 0.000 6.779) 6.779 8.353 ( 0.000 0.000 7.328) 7.328 8.362 ( 0.000 0.000 9.361) 9.361 8.362 ( -0.000 0.000 9.361) 9.361 10.664 ( 0.000 0.000 -4.381) 4.381 11.113 ( 0.000 -0.000 12.814) 12.814 11.113 ( 0.000 0.000 12.814) 12.814 11.684 ( 0.000 0.000 7.937) 7.937 11.684 ( 0.000 0.000 7.937) 7.937 12.436 ( 0.000 0.000 -23.403) 23.403 12.737 ( 0.000 0.000 -19.429) 19.429 13.114 ( -0.000 -0.000 -4.259) 4.259 16.492 ( 0.000 0.000 -3.716) 3.716 16.492 ( -0.000 0.000 -3.716) 3.716 16.912 ( 0.000 -0.000 -4.895) 4.895 16.912 ( -0.000 0.000 -4.895) 4.895 18.558 ( 0.000 0.000 18.372) 18.372 18.927 ( 0.000 0.000 15.164) 15.164 22.449 ( -0.000 -0.000 78.669) 78.669 26.270 ( 0.000 0.000 24.424) 24.424 29.350 ( -0.000 -0.000 -0.635) 0.635 29.865 ( -0.000 -0.000 -2.263) 2.263 29.865 ( 0.000 0.000 -2.263) 2.263 29.907 ( 0.000 -0.000 -1.104) 1.104 29.907 ( -0.000 0.000 -1.104) 1.104 31.741 ( -0.000 -0.000 -4.172) 4.172 32.598 ( 0.000 0.000 0.257) 0.257 35.465 ( 0.000 0.000 -11.545) 11.545 ======================= Grid point 244 (47/105) ======================= q-point: ( 0.12 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 14.992 0.000 12.133) 19.287 1.896 ( 44.959 0.000 12.062) 46.549 2.448 ( 12.941 0.000 20.635) 24.358 2.843 ( -1.217 0.000 8.269) 8.358 3.187 ( 28.248 0.000 8.655) 29.544 3.582 ( 12.808 0.000 50.950) 52.535 4.964 ( -5.865 0.000 -26.959) 27.589 4.991 ( -3.511 0.000 -9.545) 10.170 5.180 ( -3.504 0.000 14.067) 14.497 5.239 ( -2.298 0.000 28.582) 28.674 6.118 ( 4.839 0.000 -16.377) 17.077 6.195 ( 10.196 0.000 -12.751) 16.326 7.153 ( -17.683 0.000 17.202) 24.670 7.960 ( -8.360 0.000 6.986) 10.894 8.159 ( 9.517 0.000 7.356) 12.029 8.241 ( -3.096 0.000 6.207) 6.936 8.473 ( 4.069 0.000 9.364) 10.209 8.703 ( 26.382 0.000 0.102) 26.383 10.691 ( 2.721 0.000 -3.032) 4.074 11.102 ( -1.148 0.000 12.462) 12.515 11.123 ( 1.137 0.000 8.590) 8.665 11.619 ( -5.609 0.000 5.227) 7.667 11.740 ( 5.684 0.000 6.923) 8.958 12.521 ( 7.512 0.000 -20.873) 22.184 12.752 ( 1.603 0.000 -18.918) 18.986 13.063 ( -5.147 0.000 -4.042) 6.545 16.478 ( -1.207 0.000 -3.567) 3.766 16.509 ( 1.749 0.000 -3.789) 4.173 16.892 ( -1.994 0.000 -5.041) 5.421 16.896 ( -1.578 0.000 -4.858) 5.108 18.582 ( 2.319 0.000 18.654) 18.798 18.923 ( -0.445 0.000 15.675) 15.682 22.451 ( 0.454 0.000 78.511) 78.512 25.438 ( -66.189 0.000 48.567) 82.097 29.336 ( -0.690 0.000 -0.464) 0.832 29.826 ( -3.938 0.000 -2.146) 4.485 29.867 ( 0.201 0.000 -2.210) 2.219 29.906 ( -0.096 0.000 -1.131) 1.135 30.629 ( 52.105 0.000 -18.882) 55.421 31.761 ( 2.012 0.000 -4.426) 4.862 32.783 ( 20.712 0.000 -2.405) 20.851 35.449 ( -1.758 0.000 -12.278) 12.403 ======================= Grid point 245 (48/105) ======================= q-point: ( 0.25 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 265 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 20.634 0.000 11.315) 23.533 2.690 ( 33.176 0.000 18.082) 37.783 2.732 ( 6.723 0.000 8.109) 10.533 2.857 ( 11.695 0.000 10.002) 15.389 3.589 ( 10.863 0.000 24.672) 26.957 4.076 ( 33.572 0.000 21.025) 39.613 4.760 ( -15.618 0.000 -25.082) 29.547 4.908 ( -2.143 0.000 18.485) 18.609 5.171 ( 2.164 0.000 -0.577) 2.240 5.222 ( 0.716 0.000 16.110) 16.126 6.287 ( 12.839 0.000 -12.277) 17.764 6.406 ( 10.805 0.000 -6.276) 12.495 6.898 ( -8.613 0.000 14.876) 17.190 7.718 ( -15.727 0.000 4.851) 16.459 8.241 ( 2.189 0.000 5.962) 6.351 8.396 ( 14.896 0.000 6.095) 16.095 8.508 ( -0.394 0.000 9.234) 9.242 9.118 ( 13.677 0.000 -3.552) 14.131 10.762 ( 4.378 0.000 0.314) 4.389 11.068 ( -2.305 0.000 11.436) 11.666 11.159 ( 2.624 0.000 -0.531) 2.677 11.509 ( -5.340 0.000 1.527) 5.555 11.900 ( 10.716 0.000 4.418) 11.591 12.675 ( 7.519 0.000 -18.462) 19.934 12.796 ( 2.728 0.000 -17.973) 18.179 12.919 ( -9.712 0.000 -3.398) 10.290 16.460 ( -0.076 0.000 -3.386) 3.387 16.557 ( 3.154 0.000 -3.975) 5.074 16.835 ( -4.012 0.000 -5.375) 6.707 16.852 ( -2.921 0.000 -4.756) 5.582 18.642 ( 3.685 0.000 19.432) 19.779 18.907 ( -1.365 0.000 16.988) 17.043 22.481 ( 3.147 0.000 78.262) 78.325 24.219 ( -55.155 0.000 70.920) 89.843 29.331 ( 0.379 0.000 -0.311) 0.491 29.721 ( -6.700 0.000 -1.457) 6.857 29.873 ( 0.367 0.000 -2.060) 2.092 29.903 ( -0.214 0.000 -1.221) 1.239 31.365 ( 22.163 0.000 -19.865) 29.762 31.810 ( 2.444 0.000 -6.042) 6.518 33.426 ( 42.840 0.000 -14.417) 45.201 35.390 ( -4.793 0.000 -14.470) 15.243 ======================= Grid point 246 (49/105) ======================= q-point: ( 0.38 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 17.327 0.000 12.139) 21.157 2.675 ( -6.623 0.000 10.000) 11.994 3.174 ( 18.806 0.000 24.687) 31.034 3.300 ( 27.355 0.000 -3.827) 27.622 3.644 ( -4.445 0.000 23.389) 23.807 4.368 ( -24.301 0.000 -20.946) 32.083 4.624 ( 20.436 0.000 17.110) 26.653 4.914 ( 0.376 0.000 16.986) 16.991 5.241 ( 4.948 0.000 6.862) 8.460 5.283 ( 4.768 0.000 4.840) 6.794 6.595 ( 8.420 0.000 -0.785) 8.457 6.600 ( 18.871 0.000 -7.583) 20.338 6.792 ( -3.437 0.000 9.026) 9.659 7.377 ( -19.238 0.000 1.233) 19.277 8.304 ( 4.050 0.000 6.691) 7.821 8.468 ( -3.424 0.000 8.548) 9.208 8.715 ( 17.305 0.000 3.602) 17.676 9.207 ( -3.592 0.000 -0.876) 3.698 10.852 ( 4.722 0.000 4.132) 6.275 11.013 ( -3.375 0.000 9.756) 10.323 11.225 ( 4.169 0.000 -5.378) 6.805 11.413 ( -4.833 0.000 -2.227) 5.322 12.142 ( 13.978 0.000 1.606) 14.070 12.696 ( -13.114 0.000 -2.310) 13.316 12.793 ( 4.574 0.000 -17.810) 18.388 12.844 ( 1.762 0.000 -17.582) 17.670 16.495 ( 3.853 0.000 -3.764) 5.386 16.627 ( 4.002 0.000 -4.204) 5.804 16.734 ( -6.328 0.000 -5.333) 8.275 16.786 ( -3.844 0.000 -4.607) 6.000 18.719 ( 4.234 0.000 20.061) 20.503 18.867 ( -2.807 0.000 18.565) 18.776 22.594 ( 9.038 0.000 78.381) 78.900 23.359 ( -34.315 0.000 78.214) 85.411 29.361 ( 2.908 0.000 -0.158) 2.912 29.580 ( -7.506 0.000 -0.700) 7.539 29.881 ( 0.459 0.000 -1.841) 1.897 29.897 ( -0.347 0.000 -1.382) 1.425 31.625 ( 8.364 0.000 -11.878) 14.527 31.822 ( -1.658 0.000 -7.500) 7.682 34.251 ( 39.082 0.000 -21.142) 44.435 35.233 ( -12.464 0.000 -17.489) 21.476 ======================= Grid point 247 (50/105) ======================= q-point: (-0.50 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.501 ( -11.517 0.000 11.745) 16.450 2.501 ( 11.517 0.000 11.745) 16.450 3.470 ( -12.458 0.000 24.790) 27.744 3.470 ( 12.458 0.000 24.790) 27.744 3.850 ( -28.585 0.000 -14.253) 31.941 3.850 ( 28.585 0.000 -14.253) 31.941 4.865 ( -6.197 0.000 16.946) 18.043 4.865 ( 6.197 0.000 16.946) 18.043 5.325 ( -1.776 0.000 4.401) 4.746 5.325 ( 1.776 0.000 4.401) 4.746 6.722 ( -4.689 0.000 3.993) 6.159 6.722 ( 4.689 0.000 3.993) 6.159 6.988 ( -20.651 0.000 -2.991) 20.866 6.988 ( 20.651 0.000 -2.991) 20.866 8.388 ( -4.501 0.000 7.629) 8.858 8.388 ( 4.501 0.000 7.629) 8.858 9.026 ( -13.911 0.000 1.395) 13.980 9.026 ( 13.911 0.000 1.395) 13.980 10.939 ( -4.244 0.000 7.354) 8.491 10.939 ( 4.244 0.000 7.354) 8.491 11.316 ( -5.077 0.000 -4.881) 7.043 11.316 ( 5.077 0.000 -4.881) 7.043 12.423 ( -14.731 0.000 -0.684) 14.747 12.423 ( 14.731 0.000 -0.684) 14.747 12.850 ( -1.292 0.000 -17.673) 17.720 12.850 ( 1.292 0.000 -17.673) 17.720 16.602 ( -6.809 0.000 -4.639) 8.239 16.602 ( 6.809 0.000 -4.639) 8.239 16.707 ( -4.227 0.000 -4.421) 6.117 16.707 ( 4.227 0.000 -4.421) 6.117 18.800 ( -3.973 0.000 19.769) 20.164 18.800 ( 3.973 0.000 19.769) 20.164 22.856 ( -18.888 0.000 78.915) 81.144 22.856 ( 18.888 0.000 78.915) 81.144 29.447 ( -5.915 0.000 -0.235) 5.920 29.447 ( 5.915 0.000 -0.235) 5.920 29.890 ( -0.447 0.000 -1.600) 1.661 29.890 ( 0.447 0.000 -1.600) 1.661 31.752 ( -5.198 0.000 -8.590) 10.040 31.752 ( 5.198 0.000 -8.590) 10.040 34.875 ( -25.213 0.000 -20.307) 32.373 34.875 ( 25.213 0.000 -20.307) 32.373 ======================= Grid point 253 (51/105) ======================= q-point: ( 0.12 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.859 ( 21.507 21.507 6.849) 31.178 2.103 ( 27.327 27.327 15.378) 41.594 2.578 ( 12.757 12.757 17.421) 25.079 3.065 ( 10.795 10.795 6.403) 16.554 3.321 ( 20.670 20.670 6.628) 29.974 3.671 ( 10.240 10.240 49.147) 51.237 4.940 ( -4.403 -4.403 -24.491) 25.270 4.966 ( -2.342 -2.342 -3.535) 4.844 5.168 ( -3.211 -3.211 22.504) 22.957 5.173 ( -1.409 -1.409 12.683) 12.839 6.080 ( 0.189 0.189 -12.474) 12.477 6.347 ( 11.288 11.288 -12.605) 20.340 7.014 ( -10.868 -10.868 17.812) 23.527 7.921 ( -6.399 -6.399 6.632) 11.219 8.171 ( 7.348 7.348 6.564) 12.291 8.334 ( -0.996 -0.996 7.234) 7.370 8.426 ( 3.269 3.269 7.019) 8.405 8.945 ( 18.322 18.322 -1.931) 25.984 10.698 ( 0.696 0.696 -1.685) 1.951 11.018 ( -4.527 -4.527 11.636) 13.281 11.217 ( 5.456 5.456 5.180) 9.294 11.632 ( -0.879 -0.879 2.313) 2.626 11.734 ( 2.450 2.450 6.643) 7.492 12.596 ( 6.823 6.823 -19.087) 21.387 12.760 ( 0.691 0.691 -18.231) 18.257 13.025 ( -3.765 -3.765 -4.126) 6.736 16.411 ( -3.881 -3.881 -3.450) 6.483 16.575 ( 3.946 3.946 -3.770) 6.735 16.833 ( -4.036 -4.036 -5.037) 7.612 16.917 ( 0.186 0.186 -4.860) 4.867 18.607 ( 2.497 2.497 18.839) 19.167 18.922 ( -0.139 -0.139 16.126) 16.127 22.449 ( -0.016 -0.016 78.398) 78.398 24.890 ( -47.380 -47.380 60.335) 90.167 29.307 ( -1.184 -1.184 0.538) 1.758 29.812 ( -2.814 -2.814 -1.810) 4.372 29.847 ( -0.645 -0.645 -2.355) 2.525 29.970 ( 2.125 2.125 -1.984) 3.601 30.993 ( 29.982 29.982 -23.525) 48.490 31.773 ( 1.341 1.341 -4.519) 4.901 32.996 ( 22.765 22.765 -6.514) 32.847 35.439 ( -0.967 -0.967 -13.010) 13.082 ======================= Grid point 254 (52/105) ======================= q-point: ( 0.25 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 17.709 28.129 6.431) 33.855 2.662 ( 21.107 4.932 15.249) 26.502 2.918 ( 20.831 9.938 10.690) 25.436 3.168 ( 5.157 29.162 7.765) 30.616 3.728 ( 11.930 14.311 20.707) 27.856 4.090 ( 31.023 1.763 23.690) 39.074 4.754 ( -14.739 -1.675 -22.651) 27.076 4.906 ( -2.134 -0.557 16.199) 16.349 5.159 ( 2.850 -0.682 5.521) 6.251 5.195 ( 3.387 -1.056 10.879) 11.443 6.163 ( 8.479 -6.166 -7.176) 12.704 6.583 ( 12.700 12.118 -9.897) 20.151 6.832 ( -7.264 -5.908 15.127) 17.791 7.729 ( -12.958 0.544 4.108) 13.605 8.283 ( 0.991 2.599 6.449) 7.023 8.427 ( 14.320 3.936 4.693) 15.575 8.489 ( 1.683 -0.352 8.425) 8.598 9.241 ( 9.672 10.366 -2.828) 14.457 10.718 ( 1.431 -4.048 1.339) 4.497 10.939 ( -3.589 -7.589 9.858) 12.948 11.318 ( 4.772 10.374 -1.819) 11.563 11.578 ( -3.132 6.690 -0.484) 7.403 11.870 ( 10.320 -2.401 3.477) 11.151 12.737 ( 5.539 4.727 -16.901) 18.403 12.759 ( -0.917 -2.508 -14.318) 14.565 12.941 ( -3.663 1.951 -7.015) 8.151 16.354 ( -1.464 -7.027 -3.232) 7.872 16.648 ( 3.473 5.716 -3.863) 7.724 16.742 ( -5.271 -6.161 -5.185) 9.624 16.904 ( -1.512 2.006 -4.744) 5.368 18.671 ( 3.833 2.832 19.428) 20.004 18.914 ( -0.869 0.662 17.285) 17.320 22.466 ( 2.255 -1.345 78.260) 78.304 23.947 ( -45.249 -25.059 74.293) 90.525 29.307 ( 1.047 -1.334 0.569) 1.789 29.712 ( -6.781 -1.326 -1.126) 7.001 29.855 ( 1.006 -1.318 -2.142) 2.709 29.969 ( -1.389 4.327 -1.926) 4.936 31.459 ( 15.632 8.139 -19.085) 25.977 31.808 ( 1.749 -0.157 -5.684) 5.949 33.635 ( 40.088 20.937 -17.263) 48.409 35.403 ( -3.293 1.330 -15.206) 15.615 ======================= Grid point 255 (53/105) ======================= q-point: ( 0.38 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( 15.048 24.882 8.600) 30.323 2.856 ( 0.268 12.094 9.635) 15.465 3.320 ( 21.074 6.724 -2.816) 22.300 3.360 ( 14.008 18.414 19.795) 30.449 3.798 ( -2.902 14.468 22.118) 26.588 4.356 ( -21.086 -1.454 -18.451) 28.057 4.623 ( 16.646 -0.565 17.976) 24.506 4.896 ( -0.655 -2.056 15.300) 15.451 5.257 ( 6.891 2.609 7.916) 10.815 5.306 ( 6.513 3.099 4.257) 8.375 6.381 ( 12.738 -9.943 -1.022) 16.191 6.722 ( -4.954 -6.440 9.804) 12.734 6.835 ( 13.611 12.721 -6.837) 19.846 7.441 ( -16.350 5.948 0.193) 17.399 8.324 ( 3.295 0.994 6.404) 7.270 8.467 ( -2.598 0.082 7.787) 8.210 8.761 ( 17.893 5.125 3.454) 18.930 9.282 ( -5.000 6.839 -0.297) 8.477 10.756 ( 2.505 -8.267 4.295) 9.647 10.876 ( -3.181 -9.450 8.197) 12.907 11.398 ( 3.738 12.739 -5.079) 14.214 11.526 ( -2.597 10.084 -3.525) 10.994 12.106 ( 13.542 -3.229 0.184) 13.923 12.618 ( -10.803 -5.841 -6.013) 13.674 12.856 ( 4.467 5.665 -16.329) 17.852 12.919 ( 0.345 5.642 -14.029) 15.125 16.370 ( 3.299 -8.853 -3.558) 10.095 16.611 ( -6.836 -7.783 -5.002) 11.503 16.729 ( 3.518 5.836 -4.146) 7.977 16.861 ( -2.828 3.883 -4.541) 6.610 18.749 ( 4.148 2.910 19.963) 20.596 18.884 ( -2.303 1.655 18.680) 18.894 22.556 ( 7.636 -3.498 78.514) 78.962 23.222 ( -29.653 -13.018 79.154) 85.523 29.347 ( 3.204 -1.040 0.305) 3.383 29.569 ( -7.597 -1.350 -0.361) 7.725 29.879 ( 1.383 -0.002 -1.900) 2.350 29.937 ( -1.662 3.152 -1.671) 3.935 31.654 ( 6.685 2.422 -11.785) 13.764 31.815 ( -1.379 -0.707 -7.203) 7.368 34.395 ( 35.816 14.405 -21.962) 44.414 35.280 ( -10.478 4.784 -18.197) 21.536 ======================= Grid point 256 (54/105) ======================= q-point: (-0.50 0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.762 ( -8.868 20.645 9.172) 24.269 2.762 ( 8.868 20.645 9.172) 24.269 3.568 ( -6.755 11.022 16.800) 21.198 3.568 ( 6.755 11.022 16.800) 21.198 3.895 ( -22.348 4.659 -7.508) 24.031 3.895 ( 22.348 4.659 -7.508) 24.031 4.837 ( -6.041 -2.904 17.248) 18.505 4.837 ( 6.041 -2.904 17.248) 18.505 5.362 ( -1.908 4.438 4.614) 6.680 5.362 ( 1.908 4.438 4.614) 6.680 6.598 ( -8.757 -9.310 4.866) 13.676 6.598 ( 8.757 -9.310 4.866) 13.676 7.121 ( -16.056 10.638 -3.876) 19.646 7.121 ( 16.056 10.638 -3.876) 19.646 8.399 ( -4.061 0.582 7.145) 8.239 8.399 ( 4.061 0.582 7.145) 8.239 9.083 ( -14.529 5.688 1.578) 15.682 9.083 ( 14.529 5.688 1.578) 15.682 10.813 ( -3.240 -9.931 6.584) 12.348 10.813 ( 3.240 -9.931 6.584) 12.348 11.468 ( -3.412 12.333 -5.106) 13.777 11.468 ( 3.412 12.333 -5.106) 13.777 12.374 ( -13.782 -4.273 -2.601) 14.661 12.374 ( 13.782 -4.273 -2.601) 14.661 12.913 ( -1.439 5.606 -15.897) 16.918 12.913 ( 1.439 5.606 -15.897) 16.918 16.473 ( -6.840 -9.199 -4.409) 12.282 16.473 ( 6.840 -9.199 -4.409) 12.282 16.798 ( -3.523 5.479 -4.303) 7.807 16.798 ( 3.523 5.479 -4.303) 7.807 18.825 ( -3.627 2.492 19.730) 20.215 18.825 ( 3.627 2.492 19.730) 20.215 22.783 ( -16.503 -6.912 79.247) 81.242 22.783 ( 16.503 -6.912 79.247) 81.242 29.435 ( -5.903 -1.212 0.095) 6.027 29.435 ( 5.903 -1.212 0.095) 6.027 29.907 ( -1.484 1.566 -1.697) 2.745 29.907 ( 1.484 1.566 -1.697) 2.745 31.758 ( -4.296 0.280 -8.529) 9.553 31.758 ( 4.296 0.280 -8.529) 9.553 34.965 ( -22.779 9.039 -20.918) 32.220 34.965 ( 22.779 9.039 -20.918) 32.220 ======================= Grid point 263 (55/105) ======================= q-point: ( 0.25 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( 17.571 17.571 -4.307) 25.219 2.846 ( 11.377 11.377 19.097) 24.971 3.182 ( 16.243 16.243 5.965) 23.733 3.658 ( 16.799 16.799 7.647) 24.958 4.098 ( 15.005 15.005 2.608) 21.380 4.174 ( 12.407 12.407 38.848) 42.627 4.639 ( -10.572 -10.572 -18.291) 23.624 4.877 ( -2.247 -2.247 15.384) 15.709 5.206 ( 6.799 6.799 8.523) 12.849 5.245 ( 6.922 6.922 6.238) 11.608 6.118 ( 2.144 2.144 -2.499) 3.929 6.703 ( -6.427 -6.427 13.066) 15.916 6.832 ( 13.039 13.039 -9.130) 20.576 7.706 ( -3.656 -3.656 1.827) 5.484 8.286 ( -0.557 -0.557 3.982) 4.059 8.492 ( 0.042 0.042 7.613) 7.613 8.611 ( 13.908 13.908 5.059) 20.309 9.416 ( 5.723 5.723 -0.768) 8.129 10.633 ( -4.041 -4.041 2.950) 6.432 10.806 ( -6.173 -6.173 9.420) 12.843 11.509 ( 8.817 8.817 -7.020) 14.309 11.725 ( 5.864 5.864 -4.737) 9.551 11.855 ( 3.493 3.493 2.688) 5.624 12.656 ( -6.511 -6.511 -9.849) 13.483 12.871 ( 6.708 6.708 -15.590) 18.250 12.984 ( 2.411 2.411 -10.685) 11.216 16.238 ( -4.324 -4.324 -2.800) 6.726 16.603 ( -7.786 -7.786 -5.128) 12.147 16.753 ( 4.729 4.729 -3.869) 7.726 16.926 ( 0.375 0.375 -4.444) 4.476 18.741 ( 4.127 4.127 19.614) 20.464 18.926 ( 0.423 0.423 18.072) 18.082 22.447 ( -0.121 -0.121 78.361) 78.361 23.400 ( -28.336 -28.336 79.046) 88.623 29.301 ( 0.604 0.604 0.937) 1.268 29.646 ( -5.675 -5.675 -0.140) 8.027 29.852 ( 1.274 1.274 -2.270) 2.898 30.010 ( -0.023 -0.023 -2.066) 2.066 31.607 ( 6.038 6.038 -15.401) 17.610 31.807 ( -0.031 -0.031 -5.678) 5.678 34.168 ( 31.732 31.732 -21.974) 49.967 35.431 ( 0.917 0.917 -17.372) 17.420 ======================= Grid point 264 (56/105) ======================= q-point: ( 0.38 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.934 ( 11.518 15.155 -0.880) 19.056 3.034 ( 7.128 7.528 8.585) 13.460 3.492 ( 16.381 11.166 -3.135) 20.071 3.851 ( 5.759 24.283 14.255) 28.741 4.137 ( -3.501 17.565 18.111) 25.472 4.304 ( -15.349 -3.536 -11.730) 19.639 4.578 ( 12.074 -4.272 19.886) 23.653 4.833 ( -2.571 -4.154 15.567) 16.315 5.388 ( 10.110 11.254 7.033) 16.682 5.428 ( 9.235 9.563 4.919) 14.175 6.240 ( 9.493 -3.920 2.430) 10.554 6.580 ( -6.604 -7.505 10.814) 14.727 7.089 ( 13.491 13.504 -8.386) 20.849 7.574 ( -9.840 6.923 -2.028) 12.201 8.310 ( 3.147 -2.116 3.358) 5.065 8.465 ( -2.822 -0.807 6.490) 7.123 8.919 ( 16.892 10.949 4.384) 20.602 9.420 ( -5.427 6.084 1.690) 8.327 10.587 ( -0.372 -8.323 4.312) 9.381 10.699 ( -4.997 -8.651 7.970) 12.780 11.644 ( 5.202 11.815 -7.990) 15.182 11.753 ( -0.733 12.765 -5.100) 13.766 12.041 ( 12.694 -3.012 -2.233) 13.236 12.502 ( -9.575 -6.047 -7.138) 13.387 12.979 ( 4.259 6.365 -14.921) 16.772 13.025 ( 1.496 5.027 -13.064) 14.077 16.208 ( 1.542 -7.169 -2.969) 7.911 16.444 ( -8.433 -9.119 -4.768) 13.304 16.833 ( 3.538 4.730 -3.984) 7.125 16.920 ( -0.937 2.309 -4.240) 4.918 18.820 ( 3.915 4.112 19.895) 20.689 18.922 ( -0.995 2.026 19.036) 19.169 22.481 ( 4.188 -3.589 78.831) 79.024 22.925 ( -20.168 -15.984 80.499) 84.513 29.328 ( 2.249 -1.045 0.926) 2.647 29.515 ( -7.085 -4.399 0.734) 8.372 29.893 ( 2.673 1.777 -2.237) 3.913 29.987 ( -1.907 1.759 -1.913) 3.223 31.693 ( 3.441 1.250 -10.829) 11.430 31.795 ( -1.452 -1.335 -6.702) 6.986 34.764 ( 27.944 22.133 -23.550) 42.724 35.402 ( -5.093 6.964 -20.179) 21.946 ======================= Grid point 265 (57/105) ======================= q-point: (-0.50 0.25 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( -2.969 11.017 3.444) 11.918 3.077 ( 2.969 11.017 3.444) 11.918 3.823 ( -14.463 9.372 -8.641) 19.279 3.823 ( 14.463 9.372 -8.641) 19.279 4.067 ( -2.193 14.784 16.095) 21.964 4.067 ( 2.193 14.784 16.095) 21.964 4.755 ( -6.038 -5.265 18.532) 20.189 4.755 ( 6.038 -5.265 18.532) 20.189 5.513 ( -1.321 10.913 5.382) 12.239 5.513 ( 1.321 10.913 5.382) 12.239 6.431 ( -9.118 -7.080 6.943) 13.471 6.431 ( 9.118 -7.080 6.943) 13.471 7.348 ( -12.997 12.314 -5.861) 18.838 7.348 ( 12.997 12.314 -5.861) 18.838 8.391 ( -4.533 -1.723 4.787) 6.815 8.391 ( 4.533 -1.723 4.787) 6.815 9.226 ( -13.881 8.278 3.158) 16.468 9.226 ( 13.881 8.278 3.158) 16.468 10.617 ( -3.204 -9.754 6.094) 11.939 10.617 ( 3.204 -9.754 6.094) 11.939 11.720 ( -2.764 12.807 -6.592) 14.667 11.720 ( 2.764 12.807 -6.592) 14.667 12.288 ( -12.301 -4.125 -4.992) 13.901 12.288 ( 12.301 -4.125 -4.992) 13.901 13.031 ( -1.093 5.959 -14.379) 15.603 13.031 ( 1.093 5.959 -14.379) 15.603 16.292 ( -6.679 -9.003 -3.886) 11.865 16.292 ( 6.679 -9.003 -3.886) 11.865 16.889 ( -2.246 3.916 -4.113) 6.107 16.889 ( 2.246 3.916 -4.113) 6.107 18.886 ( -2.735 3.393 19.749) 20.224 18.886 ( 2.735 3.393 19.749) 20.224 22.625 ( -11.116 -8.437 79.781) 80.993 22.625 ( 11.116 -8.437 79.781) 80.993 29.395 ( -4.936 -3.014 1.036) 5.875 29.395 ( 4.936 -3.014 1.036) 5.875 29.944 ( -2.474 2.320 -2.067) 3.972 29.944 ( 2.474 2.320 -2.067) 3.972 31.752 ( -2.776 -0.907 -8.104) 8.614 31.752 ( 2.776 -0.907 -8.104) 8.614 35.198 ( -16.495 14.015 -22.490) 31.214 35.198 ( 16.495 14.015 -22.490) 31.214 ======================= Grid point 273 (58/105) ======================= q-point: ( 0.38 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.153 ( 7.948 7.948 -7.308) 13.407 3.166 ( 6.018 6.018 4.567) 9.658 3.695 ( 9.899 9.899 -8.549) 16.403 4.130 ( -9.698 -9.698 -21.379) 25.400 4.190 ( 10.753 10.753 19.143) 24.449 4.452 ( 3.134 3.134 42.069) 42.302 4.491 ( 2.998 2.998 4.959) 6.525 4.748 ( -4.573 -4.573 19.053) 20.120 5.622 ( 10.142 10.142 6.795) 15.871 5.629 ( 9.117 9.117 5.744) 14.115 6.245 ( 4.078 4.078 5.491) 7.963 6.452 ( -5.615 -5.615 10.162) 12.897 7.350 ( 13.154 13.154 -8.427) 20.422 7.661 ( 0.656 0.656 -4.230) 4.331 8.280 ( 0.185 0.185 0.320) 0.413 8.422 ( -3.722 -3.722 3.922) 6.564 9.155 ( 12.568 12.568 5.724) 18.673 9.475 ( -1.115 -1.115 4.434) 4.706 10.464 ( -3.760 -3.760 4.091) 6.709 10.548 ( -6.677 -6.677 6.736) 11.599 11.831 ( 7.301 7.301 -8.403) 13.312 11.975 ( 2.372 2.372 -1.829) 3.820 12.018 ( 7.832 7.832 -8.948) 14.239 12.380 ( -6.825 -6.825 -7.542) 12.250 13.082 ( 3.940 3.940 -14.455) 15.492 13.102 ( 2.764 2.764 -13.579) 14.130 16.118 ( -1.739 -1.739 -2.770) 3.704 16.273 ( -8.178 -8.178 -4.184) 12.299 16.909 ( 3.039 3.039 -4.034) 5.894 16.951 ( 0.818 0.818 -4.125) 4.284 18.895 ( 3.375 3.375 19.969) 20.531 18.951 ( 0.684 0.684 19.528) 19.552 22.441 ( -0.156 -0.156 79.295) 79.295 22.652 ( -11.581 -11.581 80.666) 82.312 29.310 ( -0.461 -0.461 1.744) 1.862 29.412 ( -5.568 -5.568 1.999) 8.124 29.943 ( 2.967 2.967 -2.778) 5.033 30.006 ( 0.182 0.182 -2.381) 2.394 31.708 ( 0.677 0.677 -8.851) 8.902 31.764 ( -1.864 -1.864 -6.773) 7.268 35.177 ( 18.989 18.989 -24.432) 36.306 35.503 ( 2.266 2.266 -22.526) 22.753 ======================= Grid point 274 (59/105) ======================= q-point: (-0.50 0.38 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.232 ( -0.476 5.735 -2.790) 6.395 3.232 ( 0.476 5.735 -2.790) 6.395 3.904 ( -12.007 1.087 -17.135) 20.951 3.904 ( 12.007 1.087 -17.135) 20.951 4.350 ( -6.596 11.779 24.614) 28.073 4.350 ( 6.596 11.779 24.614) 28.073 4.647 ( -6.426 -5.774 20.079) 21.858 4.647 ( 6.426 -5.774 20.079) 21.858 5.722 ( -0.128 8.453 6.969) 10.956 5.722 ( 0.128 8.453 6.969) 10.956 6.350 ( -5.514 -1.202 7.781) 9.612 6.350 ( 5.514 -1.202 7.781) 9.612 7.574 ( -9.090 10.168 -6.783) 15.232 7.574 ( 9.090 10.168 -6.783) 15.232 8.334 ( -4.649 -3.671 1.051) 6.016 8.334 ( 4.649 -3.671 1.051) 6.016 9.372 ( -9.079 6.126 5.933) 12.456 9.372 ( 9.079 6.126 5.933) 12.456 10.454 ( -2.609 -6.585 4.980) 8.658 10.454 ( 2.609 -6.585 4.980) 8.658 11.933 ( -3.638 8.566 -6.082) 11.117 11.933 ( 3.638 8.566 -6.082) 11.117 12.224 ( -9.638 -2.504 -7.813) 12.657 12.224 ( 9.638 -2.504 -7.813) 12.657 13.125 ( -0.508 3.512 -14.209) 14.645 13.125 ( 0.508 3.512 -14.209) 14.645 16.146 ( -4.425 -5.647 -3.340) 7.914 16.146 ( 4.425 -5.647 -3.340) 7.914 16.949 ( -1.067 2.184 -4.107) 4.773 16.949 ( 1.067 2.184 -4.107) 4.773 18.943 ( -1.485 2.271 19.897) 20.081 18.943 ( 1.485 2.271 19.897) 20.081 22.488 ( -5.341 -5.175 79.991) 80.336 22.488 ( 5.341 -5.175 79.991) 80.336 29.328 ( -2.672 -3.389 2.386) 4.932 29.328 ( 2.672 -3.389 2.386) 4.932 29.991 ( -1.712 2.217 -2.887) 4.022 29.991 ( 1.712 2.217 -2.887) 4.022 31.729 ( -1.560 -1.230 -7.377) 7.640 31.729 ( 1.560 -1.230 -7.377) 7.640 35.449 ( -8.466 10.416 -24.088) 27.576 35.449 ( 8.466 10.416 -24.088) 27.576 ======================= Grid point 287 (60/105) ======================= q-point: (-0.50 -0.50 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( 0.000 0.000 -5.101) 5.101 3.292 ( 0.000 0.000 -5.101) 5.101 3.908 ( 0.000 0.000 -19.498) 19.498 3.908 ( 0.000 0.000 -19.498) 19.498 4.506 ( -0.000 -0.000 43.808) 43.808 4.506 ( 0.000 0.000 43.808) 43.808 4.545 ( 0.000 0.000 3.874) 3.874 4.545 ( 0.000 0.000 3.874) 3.874 5.801 ( 0.000 0.000 8.362) 8.362 5.801 ( 0.000 0.000 8.362) 8.362 6.351 ( 0.000 0.000 7.337) 7.337 6.351 ( 0.000 0.000 7.337) 7.337 7.686 ( -0.000 -0.000 -6.619) 6.619 7.686 ( 0.000 0.000 -6.619) 6.619 8.287 ( 0.000 0.000 -1.044) 1.044 8.287 ( 0.000 0.000 -1.044) 1.044 9.436 ( 0.000 0.000 7.469) 7.469 9.436 ( 0.000 0.000 7.469) 7.469 10.386 ( 0.000 0.000 4.168) 4.168 10.386 ( 0.000 0.000 4.168) 4.168 12.022 ( 0.000 0.000 -3.618) 3.618 12.022 ( 0.000 0.000 -3.618) 3.618 12.197 ( 0.000 0.000 -10.952) 10.952 12.197 ( 0.000 0.000 -10.952) 10.952 13.160 ( 0.000 0.000 -14.348) 14.348 13.160 ( 0.000 0.000 -14.348) 14.348 16.089 ( 0.000 0.000 -3.107) 3.107 16.089 ( 0.000 0.000 -3.107) 3.107 16.971 ( 0.000 0.000 -4.152) 4.152 16.971 ( 0.000 0.000 -4.152) 4.152 18.966 ( 0.000 0.000 19.989) 19.989 18.966 ( 0.000 0.000 19.989) 19.989 22.437 ( -0.000 -0.000 79.997) 79.997 22.437 ( 0.000 0.000 79.997) 79.997 29.291 ( 0.000 0.000 3.057) 3.057 29.291 ( 0.000 0.000 3.057) 3.057 30.015 ( 0.000 0.000 -3.363) 3.363 30.015 ( 0.000 0.000 -3.363) 3.363 31.715 ( 0.000 0.000 -7.004) 7.004 31.715 ( 0.000 0.000 -7.004) 7.004 35.556 ( 0.000 0.000 -24.736) 24.736 35.556 ( 0.000 0.000 -24.736) 24.736 ======================= Grid point 324 (61/105) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 0.000 -0.000 4.896) 4.896 1.506 ( -0.000 0.000 4.896) 4.896 2.770 ( 0.000 0.000 20.881) 20.881 2.984 ( 0.000 0.000 5.017) 5.017 2.984 ( 0.000 0.000 5.017) 5.017 4.478 ( 0.000 0.000 44.886) 44.886 4.516 ( 0.000 0.000 -23.074) 23.074 4.516 ( -0.000 -0.000 -23.074) 23.074 5.561 ( 0.000 0.000 16.960) 16.960 5.712 ( 0.000 0.000 -18.482) 18.482 5.712 ( 0.000 0.000 -18.482) 18.482 6.087 ( 0.000 0.000 37.140) 37.140 7.682 ( 0.000 0.000 12.465) 12.465 8.183 ( -0.000 -0.000 8.330) 8.330 8.183 ( 0.000 0.000 8.330) 8.330 8.495 ( 0.000 0.000 6.998) 6.998 8.537 ( 0.000 0.000 8.449) 8.449 8.537 ( 0.000 0.000 8.449) 8.449 10.578 ( 0.000 0.000 -4.346) 4.346 11.345 ( 0.000 0.000 10.848) 10.848 11.345 ( 0.000 0.000 10.848) 10.848 11.827 ( 0.000 0.000 6.608) 6.608 11.827 ( 0.000 0.000 6.608) 6.608 12.003 ( 0.000 0.000 -20.728) 20.728 12.382 ( 0.000 0.000 -16.623) 16.623 13.031 ( 0.000 0.000 -4.151) 4.151 16.417 ( 0.000 0.000 -3.838) 3.838 16.417 ( -0.000 0.000 -3.838) 3.838 16.819 ( 0.000 -0.000 -4.501) 4.501 16.819 ( -0.000 0.000 -4.501) 4.501 18.880 ( 0.000 0.000 14.489) 14.489 19.203 ( -0.000 -0.000 12.812) 12.812 23.870 ( -0.000 -0.000 66.071) 66.071 26.733 ( 0.000 0.000 22.383) 22.383 29.346 ( 0.000 0.000 0.185) 0.185 29.827 ( 0.000 0.000 -1.549) 1.549 29.827 ( -0.000 -0.000 -1.549) 1.549 29.888 ( -0.000 0.000 -0.922) 0.922 29.888 ( 0.000 0.000 -0.922) 0.922 31.663 ( -0.000 -0.000 -3.804) 3.804 32.616 ( 0.000 0.000 1.523) 1.523 35.241 ( 0.000 0.000 -11.176) 11.176 ======================= Grid point 325 (62/105) ======================= q-point: ( 0.12 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 13.512 0.000 4.038) 14.103 2.065 ( 46.344 0.000 5.299) 46.646 2.812 ( 3.938 0.000 16.512) 16.975 2.983 ( 0.065 0.000 5.681) 5.682 3.303 ( 28.838 0.000 4.004) 29.115 4.412 ( -1.697 0.000 15.744) 15.835 4.466 ( -5.735 0.000 -23.429) 24.121 4.676 ( 11.468 0.000 5.669) 12.793 5.463 ( -6.530 0.000 10.770) 12.596 5.736 ( -0.277 0.000 2.945) 2.958 5.797 ( 9.124 0.000 -15.726) 18.181 6.166 ( 7.970 0.000 22.696) 24.055 7.481 ( -15.032 0.000 16.008) 21.960 8.121 ( -8.703 0.000 9.074) 12.573 8.320 ( 10.160 0.000 8.684) 13.366 8.358 ( -4.412 0.000 5.550) 7.090 8.650 ( 4.240 0.000 8.537) 9.532 8.738 ( 17.682 0.000 2.678) 17.883 10.627 ( 4.867 0.000 -3.461) 5.972 11.292 ( -4.954 0.000 8.047) 9.450 11.327 ( -1.883 0.000 10.469) 10.637 11.669 ( -9.640 0.000 -1.438) 9.746 11.868 ( 4.191 0.000 6.062) 7.369 12.183 ( 11.638 0.000 -12.226) 16.879 12.413 ( 2.958 0.000 -15.540) 15.819 12.985 ( -4.653 0.000 -3.878) 6.057 16.405 ( -1.046 0.000 -3.804) 3.945 16.433 ( 1.623 0.000 -3.894) 4.219 16.798 ( -2.203 0.000 -4.553) 5.058 16.804 ( -1.529 0.000 -4.488) 4.741 18.908 ( 2.753 0.000 14.640) 14.897 19.206 ( 0.319 0.000 13.105) 13.109 23.868 ( 0.049 0.000 65.812) 65.812 26.227 ( -42.929 0.000 33.750) 54.608 29.337 ( -0.435 0.000 0.507) 0.668 29.796 ( -3.249 0.000 -0.972) 3.391 29.830 ( 0.288 0.000 -1.523) 1.550 29.886 ( -0.163 0.000 -0.950) 0.964 30.371 ( 39.254 0.000 -9.041) 40.281 31.678 ( 1.434 0.000 -3.993) 4.243 32.758 ( 15.269 0.000 -0.344) 15.273 35.214 ( -2.886 0.000 -11.566) 11.921 ======================= Grid point 326 (63/105) ======================= q-point: ( 0.25 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 265 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.992 ( 21.459 0.000 3.316) 21.714 2.884 ( 1.631 0.000 7.583) 7.756 2.946 ( 40.199 0.000 8.759) 41.143 3.012 ( 4.706 0.000 5.590) 7.307 3.851 ( 20.671 0.000 7.083) 21.851 4.275 ( -14.150 0.000 -23.873) 27.752 4.462 ( 9.161 0.000 4.228) 10.090 4.932 ( 14.234 0.000 13.149) 19.378 5.371 ( -2.532 0.000 9.211) 9.552 5.706 ( -1.656 0.000 19.036) 19.108 6.069 ( 18.678 0.000 -9.542) 20.974 6.365 ( 11.872 0.000 7.897) 14.259 7.208 ( -12.504 0.000 16.322) 20.561 7.842 ( -18.522 0.000 7.309) 19.912 8.357 ( 2.790 0.000 5.834) 6.467 8.545 ( 13.146 0.000 8.746) 15.790 8.680 ( -0.868 0.000 8.311) 8.356 9.067 ( 13.407 0.000 -2.142) 13.577 10.753 ( 7.814 0.000 -1.074) 7.887 11.194 ( -3.943 0.000 2.921) 4.908 11.273 ( -3.732 0.000 9.362) 10.078 11.506 ( -7.469 0.000 -2.267) 7.805 11.988 ( 8.252 0.000 4.495) 9.397 12.379 ( 8.222 0.000 -11.417) 14.070 12.483 ( 3.911 0.000 -13.769) 14.314 12.855 ( -8.739 0.000 -3.078) 9.265 16.389 ( -0.119 0.000 -3.771) 3.773 16.478 ( 2.963 0.000 -4.032) 5.004 16.735 ( -4.296 0.000 -4.800) 6.442 16.762 ( -2.833 0.000 -4.452) 5.277 18.980 ( 4.415 0.000 15.122) 15.753 19.210 ( -0.109 0.000 13.905) 13.905 23.888 ( 2.564 0.000 65.093) 65.143 25.370 ( -41.797 0.000 48.791) 64.246 29.338 ( 0.719 0.000 0.935) 1.179 29.708 ( -5.726 0.000 0.056) 5.726 29.838 ( 0.520 0.000 -1.452) 1.542 29.881 ( -0.340 0.000 -1.028) 1.083 31.054 ( 27.325 0.000 -12.331) 29.979 31.706 ( 0.984 0.000 -4.803) 4.902 33.223 ( 32.227 0.000 -7.294) 33.042 35.122 ( -7.021 0.000 -12.833) 14.628 ======================= Grid point 327 (64/105) ======================= q-point: ( 0.38 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( 19.906 0.000 6.133) 20.829 2.852 ( -4.424 0.000 8.004) 9.146 3.190 ( 13.323 0.000 -6.679) 14.903 3.548 ( 22.461 0.000 14.130) 26.536 3.933 ( -20.496 0.000 -22.944) 30.766 3.994 ( -2.321 0.000 14.561) 14.744 4.751 ( 16.405 0.000 -6.612) 17.687 5.123 ( 1.147 0.000 13.175) 13.224 5.415 ( 9.227 0.000 10.770) 14.182 5.687 ( -1.089 0.000 24.256) 24.280 6.491 ( 24.206 0.000 -3.491) 24.456 6.602 ( 12.109 0.000 4.025) 12.760 6.999 ( -9.526 0.000 11.999) 15.321 7.439 ( -22.814 0.000 4.630) 23.279 8.434 ( 4.813 0.000 6.501) 8.088 8.628 ( -4.152 0.000 7.764) 8.805 8.817 ( 14.391 0.000 6.426) 15.761 9.193 ( -0.598 0.000 -0.854) 1.043 10.912 ( 8.229 0.000 2.064) 8.484 11.173 ( 1.882 0.000 -0.652) 1.991 11.183 ( -5.496 0.000 7.569) 9.354 11.371 ( -6.615 0.000 -2.529) 7.082 12.181 ( 11.425 0.000 2.278) 11.650 12.499 ( 4.382 0.000 -12.189) 12.952 12.545 ( 2.029 0.000 -12.904) 13.062 12.655 ( -11.633 0.000 -1.771) 11.767 16.417 ( 3.238 0.000 -4.056) 5.190 16.544 ( 3.814 0.000 -4.187) 5.663 16.633 ( -6.111 0.000 -4.962) 7.872 16.697 ( -3.725 0.000 -4.395) 5.761 19.069 ( 4.539 0.000 15.637) 16.282 19.195 ( -1.583 0.000 14.911) 14.995 23.989 ( 8.363 0.000 63.928) 64.472 24.679 ( -29.348 0.000 57.686) 64.722 29.373 ( 3.131 0.000 1.378) 3.421 29.584 ( -6.778 0.000 1.063) 6.861 29.849 ( 0.644 0.000 -1.355) 1.500 29.873 ( -0.515 0.000 -1.133) 1.245 31.424 ( 12.874 0.000 -8.535) 15.446 31.696 ( -2.444 0.000 -5.611) 6.120 33.909 ( 35.773 0.000 -14.208) 38.492 34.918 ( -14.948 0.000 -14.694) 20.961 ======================= Grid point 328 (65/105) ======================= q-point: (-0.50 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( -10.963 0.000 9.365) 14.419 2.709 ( 10.963 0.000 9.365) 14.419 3.524 ( -20.551 0.000 -18.543) 27.680 3.524 ( 20.551 0.000 -18.543) 27.680 3.860 ( -11.049 0.000 16.190) 19.601 3.860 ( 11.049 0.000 16.190) 19.601 5.012 ( -10.317 0.000 -0.594) 10.334 5.012 ( 10.317 0.000 -0.594) 10.334 5.611 ( -7.740 0.000 20.952) 22.336 5.611 ( 7.740 0.000 20.952) 22.336 6.817 ( -9.987 0.000 6.608) 11.975 6.817 ( 9.987 0.000 6.608) 11.975 6.973 ( -25.057 0.000 1.170) 25.084 6.973 ( 25.057 0.000 1.170) 25.084 8.534 ( -5.298 0.000 7.139) 8.890 8.534 ( 5.298 0.000 7.139) 8.890 9.071 ( -10.907 0.000 2.811) 11.264 9.071 ( 10.907 0.000 2.811) 11.264 11.061 ( -7.114 0.000 5.102) 8.754 11.061 ( 7.114 0.000 5.102) 8.754 11.251 ( -5.586 0.000 -2.206) 6.006 11.251 ( 5.586 0.000 -2.206) 6.006 12.417 ( -12.671 0.000 0.046) 12.671 12.417 ( 12.671 0.000 0.046) 12.671 12.553 ( -1.220 0.000 -12.697) 12.756 12.553 ( 1.220 0.000 -12.697) 12.756 16.511 ( -6.072 0.000 -4.636) 7.640 16.511 ( 6.072 0.000 -4.636) 7.640 16.621 ( -4.072 0.000 -4.310) 5.930 16.621 ( 4.072 0.000 -4.310) 5.930 19.147 ( -3.384 0.000 15.617) 15.979 19.147 ( 3.384 0.000 15.617) 15.979 24.232 ( -17.384 0.000 61.908) 64.302 24.232 ( 17.384 0.000 61.908) 64.302 29.460 ( -5.722 0.000 1.524) 5.922 29.460 ( 5.722 0.000 1.524) 5.922 29.862 ( -0.635 0.000 -1.246) 1.399 29.862 ( 0.635 0.000 -1.246) 1.399 31.607 ( -6.782 0.000 -6.311) 9.264 31.607 ( 6.782 0.000 -6.311) 9.264 34.521 ( -26.424 0.000 -15.929) 30.854 34.521 ( 26.424 0.000 -15.929) 30.854 ======================= Grid point 334 (66/105) ======================= q-point: ( 0.12 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 16.518 16.518 -0.257) 23.361 2.340 ( 31.946 31.946 8.868) 46.041 2.890 ( 7.209 7.209 14.393) 17.638 3.174 ( 9.088 9.088 4.766) 13.707 3.416 ( 18.800 18.800 2.165) 26.675 4.401 ( 0.771 0.771 7.021) 7.105 4.491 ( -1.637 -1.637 -20.010) 20.143 4.720 ( 6.439 6.439 11.314) 14.523 5.409 ( -4.618 -4.618 9.741) 11.728 5.713 ( -0.265 -0.265 8.876) 8.883 5.864 ( 5.230 5.230 -8.032) 10.918 6.246 ( 8.161 8.161 12.700) 17.161 7.359 ( -10.516 -10.516 17.058) 22.631 8.081 ( -7.221 -7.221 9.228) 13.764 8.327 ( 7.560 7.560 8.961) 13.950 8.462 ( -3.285 -3.285 5.828) 7.453 8.543 ( 4.345 4.345 4.632) 7.695 8.957 ( 14.242 14.242 2.549) 20.302 10.654 ( 2.729 2.729 -2.677) 4.697 11.226 ( -5.561 -5.561 9.436) 12.283 11.338 ( 0.323 0.323 6.226) 6.242 11.630 ( -4.071 -4.071 -3.176) 6.574 11.856 ( 1.330 1.330 5.703) 6.005 12.300 ( 9.347 9.347 -10.354) 16.791 12.435 ( 2.052 2.052 -14.717) 15.001 12.950 ( -3.626 -3.626 -3.649) 6.293 16.341 ( -3.634 -3.634 -3.651) 6.304 16.498 ( 3.839 3.839 -4.015) 6.752 16.741 ( -4.034 -4.034 -4.383) 7.195 16.823 ( 0.175 0.175 -4.637) 4.644 18.936 ( 2.771 2.771 14.715) 15.228 19.212 ( 0.503 0.503 13.337) 13.356 23.863 ( -0.286 -0.286 65.639) 65.641 25.859 ( -32.906 -32.906 40.817) 61.900 29.324 ( -0.577 -0.577 1.130) 1.394 29.791 ( -2.102 -2.102 -0.470) 3.010 29.808 ( -0.629 -0.629 -1.583) 1.815 29.935 ( 1.700 1.700 -1.634) 2.907 30.656 ( 26.084 26.084 -12.312) 38.889 31.688 ( 0.964 0.964 -4.125) 4.345 32.912 ( 16.329 16.329 -2.577) 23.235 35.194 ( -2.106 -2.106 -11.961) 12.326 ======================= Grid point 335 (67/105) ======================= q-point: ( 0.25 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( 18.200 16.825 -2.934) 24.959 2.911 ( 14.343 11.714 11.079) 21.580 3.126 ( 14.311 8.640 9.930) 19.444 3.287 ( 13.848 26.278 4.300) 30.014 3.876 ( 17.081 3.478 -2.442) 17.602 4.362 ( -9.530 7.416 -12.983) 17.730 4.490 ( 9.873 3.540 -0.214) 10.491 4.925 ( 13.012 -0.147 15.495) 20.235 5.341 ( -1.147 -2.379 7.173) 7.644 5.702 ( -0.762 0.151 21.897) 21.910 6.051 ( 14.536 -0.785 -3.817) 15.049 6.455 ( 12.864 8.575 1.799) 15.564 7.142 ( -11.084 -6.328 16.196) 20.620 7.849 ( -16.120 0.053 7.489) 17.775 8.402 ( 0.070 0.316 5.491) 5.500 8.540 ( 10.925 2.800 6.300) 12.918 8.646 ( 5.075 -0.758 7.700) 9.253 9.208 ( 9.796 11.478 -0.753) 15.108 10.725 ( 4.405 -2.687 -0.543) 5.188 11.111 ( -5.617 -6.208 7.619) 11.319 11.340 ( 0.154 4.726 2.873) 5.533 11.539 ( -4.657 3.344 -3.747) 6.850 11.941 ( 7.007 -3.313 3.586) 8.540 12.462 ( 4.133 3.997 -11.660) 13.000 12.488 ( 5.358 3.173 -11.208) 12.822 12.852 ( -6.125 -0.223 -3.309) 6.965 16.288 ( -1.411 -6.575 -3.480) 7.572 16.569 ( 3.378 5.648 -4.138) 7.774 16.647 ( -5.443 -5.989 -4.432) 9.227 16.810 ( -1.474 2.090 -4.717) 5.365 19.008 ( 4.396 2.776 15.034) 15.908 19.220 ( 0.205 1.004 13.982) 14.020 23.873 ( 1.883 -1.278 65.143) 65.182 25.164 ( -35.368 -19.326 51.922) 65.729 29.327 ( 1.003 -0.579 1.434) 1.843 29.705 ( -5.844 -0.577 0.357) 5.884 29.820 ( 1.141 -1.459 -1.430) 2.340 29.934 ( -1.121 3.676 -1.608) 4.166 31.150 ( 21.203 9.079 -12.607) 26.285 31.706 ( 0.471 -0.045 -4.805) 4.829 33.385 ( 31.421 16.458 -9.276) 36.663 35.124 ( -5.542 0.156 -13.248) 14.361 ======================= Grid point 336 (68/105) ======================= q-point: ( 0.38 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 19.804 14.098 -0.794) 24.323 3.024 ( -0.183 12.950 7.740) 15.088 3.252 ( 7.259 10.261 -1.879) 12.708 3.656 ( 9.324 8.439 6.197) 14.020 3.919 ( -4.246 6.072 -10.994) 13.258 4.196 ( -7.174 14.201 10.477) 19.050 4.774 ( 15.490 2.958 -7.273) 17.366 5.101 ( 1.551 -1.782 13.741) 13.942 5.423 ( 10.518 1.432 9.663) 14.355 5.695 ( -0.695 1.037 24.403) 24.435 6.388 ( 18.742 -6.268 2.291) 19.895 6.733 ( 15.963 9.609 -1.745) 18.714 6.938 ( -10.404 -5.761 12.101) 16.967 7.488 ( -20.582 4.472 4.035) 21.446 8.444 ( 3.754 -1.238 5.782) 7.004 8.598 ( -2.150 -1.553 5.408) 6.024 8.867 ( 14.769 5.486 7.146) 17.300 9.282 ( -2.476 8.319 0.090) 8.680 10.819 ( 5.234 -8.000 2.149) 9.799 11.016 ( -4.544 -8.518 6.251) 11.501 11.354 ( 1.475 9.484 -0.175) 9.599 11.460 ( -3.557 8.136 -3.614) 9.587 12.111 ( 10.157 -5.447 0.242) 11.528 12.456 ( -4.012 -5.483 -9.749) 11.883 12.601 ( 4.673 7.527 -9.718) 13.150 12.738 ( -4.820 5.762 -5.086) 9.072 16.300 ( 2.779 -8.280 -3.633) 9.459 16.520 ( -6.761 -7.608 -4.315) 11.055 16.643 ( 3.452 6.001 -4.480) 8.247 16.769 ( -2.686 3.950 -4.719) 6.715 19.095 ( 4.411 2.638 15.434) 16.267 19.212 ( -1.245 1.659 14.820) 14.964 23.956 ( 7.217 -3.008 64.271) 64.745 24.567 ( -25.824 -10.763 59.126) 65.411 29.367 ( 3.202 -0.536 1.611) 3.624 29.579 ( -6.914 -0.739 1.287) 7.071 29.846 ( 1.510 -0.169 -1.413) 2.075 29.906 ( -1.551 2.762 -1.432) 3.476 31.451 ( 10.961 2.449 -8.816) 14.278 31.691 ( -2.366 -0.556 -5.666) 6.165 34.036 ( 33.321 12.702 -15.083) 38.719 34.954 ( -12.948 3.608 -15.134) 20.241 ======================= Grid point 337 (69/105) ======================= q-point: (-0.50 0.12 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.923 ( -10.468 15.752 6.683) 20.059 2.923 ( 10.468 15.752 6.683) 20.059 3.480 ( -15.581 0.441 -15.325) 21.859 3.480 ( 15.581 0.441 -15.325) 21.859 4.040 ( -9.437 15.149 14.297) 22.868 4.040 ( 9.437 15.149 14.297) 22.868 5.014 ( -9.018 0.709 0.230) 9.048 5.014 ( 9.018 0.709 0.230) 9.048 5.625 ( -7.519 1.724 19.754) 21.207 5.625 ( 7.519 1.724 19.754) 21.207 6.712 ( -13.910 -7.544 7.345) 17.445 6.712 ( 13.910 -7.544 7.345) 17.445 7.083 ( -20.309 8.420 0.049) 21.985 7.083 ( 20.309 8.420 0.049) 21.985 8.528 ( -4.482 -1.326 5.945) 7.562 8.528 ( 4.482 -1.326 5.945) 7.562 9.134 ( -11.798 6.631 3.344) 13.941 9.134 ( 11.798 6.631 3.344) 13.941 10.922 ( -5.273 -10.026 4.587) 12.221 10.922 ( 5.273 -10.026 4.587) 12.221 11.398 ( -2.912 10.799 -2.419) 11.443 11.398 ( 2.912 10.799 -2.419) 11.443 12.312 ( -9.922 -6.910 -3.929) 12.714 12.312 ( 9.922 -6.910 -3.929) 12.714 12.671 ( -2.893 8.044 -8.744) 12.228 12.671 ( 2.893 8.044 -8.744) 12.228 16.390 ( -6.196 -8.660 -4.081) 11.404 16.390 ( 6.196 -8.660 -4.081) 11.404 16.710 ( -3.340 5.474 -4.616) 7.901 16.710 ( 3.340 5.474 -4.616) 7.901 19.170 ( -3.125 2.255 15.416) 15.890 19.170 ( 3.125 2.255 15.416) 15.890 24.171 ( -15.422 -5.863 62.638) 64.774 24.171 ( 15.422 -5.863 62.638) 64.774 29.453 ( -5.713 -0.724 1.689) 6.002 29.453 ( 5.713 -0.724 1.689) 6.002 29.876 ( -1.560 1.324 -1.394) 2.476 29.876 ( 1.560 1.324 -1.394) 2.476 31.610 ( -6.014 0.166 -6.560) 8.901 31.610 ( 6.014 0.166 -6.560) 8.901 34.599 ( -24.041 7.900 -16.418) 30.164 34.599 ( 24.041 7.900 -16.418) 30.164 ======================= Grid point 344 (70/105) ======================= q-point: ( 0.25 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 12.863 12.863 -11.085) 21.302 3.181 ( 7.336 7.336 15.784) 18.888 3.314 ( 12.040 12.040 7.184) 18.480 3.790 ( 22.135 22.135 5.853) 31.846 3.951 ( 1.104 1.104 -18.202) 18.269 4.497 ( 4.963 4.963 4.438) 8.304 4.631 ( 11.422 11.422 -4.679) 16.817 4.973 ( 6.338 6.338 20.531) 22.402 5.333 ( 3.366 3.366 2.739) 5.492 5.716 ( 1.015 1.015 26.205) 26.244 6.098 ( 6.805 6.805 0.564) 9.640 6.667 ( 12.866 12.866 -3.389) 18.508 6.989 ( -8.966 -8.966 14.748) 19.449 7.801 ( -6.373 -6.373 7.072) 11.456 8.332 ( -2.999 -2.999 0.678) 4.295 8.620 ( -0.746 -0.746 5.211) 5.317 8.752 ( 13.698 13.698 8.881) 21.311 9.413 ( 7.884 7.884 0.454) 11.159 10.668 ( -2.585 -2.585 0.646) 3.713 10.981 ( -7.022 -7.022 8.416) 13.017 11.437 ( 5.184 5.184 -1.597) 7.503 11.617 ( 3.737 3.737 -6.310) 8.231 11.913 ( 1.418 1.418 2.973) 3.586 12.442 ( -3.038 -3.038 -10.952) 11.765 12.632 ( 7.460 7.460 -8.924) 13.818 12.847 ( -0.252 -0.252 -4.393) 4.407 16.180 ( -4.044 -4.044 -3.061) 6.487 16.512 ( -7.613 -7.613 -4.137) 11.534 16.672 ( 4.588 4.588 -4.367) 7.821 16.834 ( 0.463 0.463 -4.783) 4.828 19.079 ( 4.297 4.297 14.988) 16.173 19.243 ( 1.055 1.055 14.251) 14.329 23.856 ( -0.010 -0.010 65.195) 65.195 24.727 ( -23.552 -23.552 57.741) 66.659 29.328 ( 0.686 0.686 1.765) 2.014 29.658 ( -4.677 -4.677 1.373) 6.756 29.812 ( 1.142 1.142 -1.757) 2.387 29.972 ( 0.102 0.102 -1.809) 1.814 31.345 ( 9.689 9.689 -11.332) 17.781 31.701 ( -0.673 -0.673 -5.142) 5.230 33.824 ( 27.372 27.372 -13.814) 41.101 35.118 ( -1.346 -1.346 -14.597) 14.721 ======================= Grid point 345 (71/105) ======================= q-point: ( 0.38 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.791 ( 17.273 6.852 -11.854) 22.041 3.227 ( -1.235 5.368 9.915) 11.342 3.482 ( 5.337 10.358 2.220) 11.862 3.795 ( -11.841 1.831 -19.349) 22.758 4.163 ( 13.372 16.681 8.999) 23.195 4.487 ( -4.658 13.562 12.419) 18.970 4.897 ( 12.960 10.033 -2.353) 16.558 5.098 ( 3.423 2.785 20.235) 20.711 5.500 ( 12.165 7.186 4.462) 14.817 5.737 ( 0.655 3.394 22.605) 22.868 6.307 ( 13.670 -1.281 4.725) 14.520 6.800 ( -10.202 -7.744 12.038) 17.577 6.946 ( 15.426 12.242 -4.845) 20.281 7.587 ( -14.940 5.005 2.783) 16.000 8.349 ( 4.237 -7.032 0.590) 8.231 8.568 ( -4.435 -3.077 3.772) 6.585 9.043 ( 15.308 12.224 7.853) 21.105 9.464 ( -2.997 9.098 2.724) 9.959 10.653 ( 1.495 -8.339 2.393) 8.803 10.846 ( -6.881 -9.071 7.048) 13.391 11.536 ( 4.911 9.227 -3.548) 11.038 11.651 ( -0.256 11.003 -5.500) 12.304 12.012 ( 8.222 -4.430 -0.828) 9.376 12.349 ( -6.650 -5.534 -8.083) 11.840 12.750 ( 4.664 7.040 -8.751) 12.161 12.840 ( -0.683 4.412 -6.383) 7.789 16.149 ( 1.111 -6.660 -3.037) 7.403 16.359 ( -7.962 -8.693 -3.899) 12.416 16.748 ( 3.342 4.646 -4.587) 7.334 16.830 ( -0.873 2.352 -4.822) 5.435 19.162 ( 4.031 3.961 15.091) 16.114 19.252 ( -0.321 2.180 14.686) 14.851 23.893 ( 4.273 -2.975 65.004) 65.213 24.316 ( -18.246 -13.864 62.040) 66.137 29.357 ( 2.461 -0.470 1.985) 3.197 29.543 ( -6.525 -3.194 2.083) 7.558 29.853 ( 2.682 1.167 -1.866) 3.470 29.951 ( -1.948 1.423 -1.793) 3.006 31.502 ( 6.597 2.546 -8.612) 11.143 31.672 ( -2.395 -1.361 -5.815) 6.435 34.366 ( 26.774 20.091 -17.234) 37.650 35.042 ( -7.440 4.824 -16.526) 18.754 ======================= Grid point 346 (72/105) ======================= q-point: (-0.50 0.25 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.102 ( -12.610 4.138 -2.552) 13.514 3.102 ( 12.610 4.138 -2.552) 13.514 3.586 ( -7.547 5.770 -9.693) 13.572 3.586 ( 7.547 5.770 -9.693) 13.572 4.362 ( -8.037 16.016 12.883) 22.070 4.362 ( 8.037 16.016 12.883) 22.070 5.076 ( -5.372 6.380 8.951) 12.234 5.076 ( 5.372 6.380 8.951) 12.234 5.694 ( -6.235 5.718 14.091) 16.436 5.694 ( 6.235 5.718 14.091) 16.436 6.575 ( -13.115 -6.045 8.282) 16.647 6.575 ( 13.115 -6.045 8.282) 16.647 7.267 ( -17.240 10.416 -2.168) 20.258 7.267 ( 17.240 10.416 -2.168) 20.258 8.459 ( -6.311 -5.864 2.150) 8.879 8.459 ( 6.311 -5.864 2.150) 8.879 9.312 ( -11.812 10.942 5.483) 17.010 9.312 ( 11.812 10.942 5.483) 17.010 10.723 ( -5.432 -10.214 4.748) 12.505 10.723 ( 5.432 -10.214 4.748) 12.505 11.616 ( -3.161 11.400 -4.238) 12.566 11.616 ( 3.161 11.400 -4.238) 12.566 12.190 ( -9.346 -5.566 -4.898) 11.930 12.190 ( 9.346 -5.566 -4.898) 11.930 12.814 ( -2.160 6.387 -8.077) 10.522 12.814 ( 2.160 6.387 -8.077) 10.522 16.220 ( -5.909 -8.424 -3.468) 10.859 16.220 ( 5.909 -8.424 -3.468) 10.859 16.801 ( -2.119 3.870 -4.768) 6.496 16.801 ( 2.119 3.870 -4.768) 6.496 19.226 ( -2.404 3.237 15.042) 15.573 19.226 ( 2.404 3.237 15.042) 15.573 24.035 ( -10.775 -7.315 64.186) 65.494 24.035 ( 10.775 -7.315 64.186) 65.494 29.428 ( -5.002 -1.965 2.250) 5.827 29.428 ( 5.002 -1.965 2.250) 5.827 29.906 ( -2.610 1.631 -1.874) 3.603 29.906 ( 2.610 1.631 -1.874) 3.603 31.607 ( -4.384 -0.537 -6.737) 8.056 31.607 ( 4.384 -0.537 -6.737) 8.056 34.803 ( -17.694 12.160 -17.864) 27.929 34.803 ( 17.694 12.160 -17.864) 27.929 ======================= Grid point 354 (73/105) ======================= q-point: ( 0.38 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.965 ( 11.282 11.282 -12.418) 20.218 3.269 ( -0.134 -0.134 6.602) 6.605 3.590 ( 1.146 1.146 -1.535) 2.232 3.709 ( -8.199 -8.199 -21.338) 24.285 4.440 ( 10.865 10.865 9.007) 17.810 4.626 ( 1.289 1.289 8.499) 8.692 5.112 ( 9.670 9.670 13.296) 19.074 5.190 ( 4.618 4.618 31.170) 31.847 5.688 ( 10.424 10.424 0.063) 14.741 5.814 ( 3.729 3.729 14.240) 15.185 6.352 ( 5.681 5.681 5.777) 9.896 6.647 ( -7.938 -7.938 10.249) 15.200 7.205 ( 14.186 14.186 -5.525) 20.809 7.629 ( -2.478 -2.478 0.768) 3.588 8.249 ( -1.249 -1.249 -3.432) 3.860 8.467 ( -7.036 -7.036 0.608) 9.969 9.298 ( 13.162 13.162 8.547) 20.482 9.580 ( 1.785 1.785 6.134) 6.633 10.531 ( -3.322 -3.322 2.733) 5.435 10.674 ( -8.334 -8.334 6.102) 13.271 11.701 ( 7.627 7.627 -5.049) 11.910 11.849 ( 6.565 6.565 -8.155) 12.358 11.955 ( 0.702 0.702 -0.517) 1.119 12.236 ( -6.383 -6.383 -6.952) 11.394 12.859 ( 4.127 4.127 -8.665) 10.447 12.901 ( 1.820 1.820 -7.487) 7.917 16.063 ( -1.851 -1.851 -2.790) 3.826 16.198 ( -7.587 -7.587 -3.475) 11.279 16.821 ( 2.870 2.870 -4.786) 6.275 16.860 ( 0.779 0.779 -4.926) 5.048 19.235 ( 3.340 3.340 14.913) 15.643 19.285 ( 0.956 0.956 14.704) 14.766 23.863 ( 0.283 0.283 65.558) 65.559 24.072 ( -10.713 -10.713 64.378) 66.137 29.353 ( 0.366 0.366 2.604) 2.655 29.461 ( -4.768 -4.768 2.970) 7.368 29.891 ( 2.492 2.492 -2.499) 4.320 29.959 ( -0.433 -0.433 -2.300) 2.380 31.548 ( 2.300 2.300 -7.432) 8.112 31.638 ( -2.140 -2.140 -6.019) 6.738 34.750 ( 18.127 18.127 -19.144) 31.995 35.102 ( 0.291 0.291 -18.390) 18.395 ======================= Grid point 355 (74/105) ======================= q-point: (-0.50 0.38 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.185 ( -9.413 5.094 -3.606) 11.294 3.185 ( 9.413 5.094 -3.606) 11.294 3.595 ( -1.829 -3.969 -12.383) 13.131 3.595 ( 1.829 -3.969 -12.383) 13.131 4.587 ( -4.732 7.058 8.117) 11.751 4.587 ( 4.732 7.058 8.117) 11.751 5.222 ( -1.810 6.650 27.494) 28.345 5.222 ( 1.810 6.650 27.494) 28.345 5.829 ( -3.230 6.905 4.885) 9.055 5.829 ( 3.230 6.905 4.885) 9.055 6.493 ( -8.006 -2.299 7.441) 11.169 6.493 ( 8.006 -2.299 7.441) 11.169 7.472 ( -12.454 9.935 -3.381) 16.286 7.472 ( 12.454 9.935 -3.381) 16.286 8.320 ( -7.132 -7.613 -2.401) 10.704 8.320 ( 7.132 -7.613 -2.401) 10.704 9.514 ( -8.218 8.808 8.241) 14.596 9.514 ( 8.218 8.808 8.241) 14.596 10.544 ( -4.423 -7.706 4.167) 9.814 10.544 ( 4.423 -7.706 4.167) 9.814 11.823 ( -4.904 9.675 -5.227) 12.041 11.823 ( 4.904 9.675 -5.227) 12.041 12.092 ( -8.604 -4.921 -5.508) 11.340 12.092 ( 8.604 -4.921 -5.508) 11.340 12.908 ( -1.058 3.283 -8.365) 9.048 12.908 ( 1.058 3.283 -8.365) 9.048 16.083 ( -3.817 -5.289 -3.037) 7.195 16.083 ( 3.817 -5.289 -3.037) 7.195 16.858 ( -1.007 2.055 -4.944) 5.448 16.858 ( 1.007 2.055 -4.944) 5.448 19.282 ( -1.317 2.274 14.819) 15.051 19.282 ( 1.317 2.274 14.819) 15.051 23.915 ( -5.367 -4.595 65.475) 65.855 23.915 ( 5.367 -4.595 65.475) 65.855 29.383 ( -2.908 -2.335 3.160) 4.889 29.383 ( 2.908 -2.335 3.160) 4.889 29.936 ( -1.898 1.379 -2.704) 3.580 29.936 ( 1.898 1.379 -2.704) 3.580 31.593 ( -2.399 -0.686 -6.426) 6.894 31.593 ( 2.399 -0.686 -6.426) 6.894 35.020 ( -9.204 9.042 -19.553) 23.426 35.020 ( 9.204 9.042 -19.553) 23.426 ======================= Grid point 368 (75/105) ======================= q-point: (-0.50 -0.50 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.258 ( 0.000 0.000 1.565) 1.565 3.258 ( 0.000 0.000 1.565) 1.565 3.525 ( -0.000 -0.000 -19.346) 19.346 3.525 ( 0.000 0.000 -19.346) 19.346 4.652 ( 0.000 0.000 6.672) 6.672 4.652 ( 0.000 0.000 6.672) 6.672 5.288 ( 0.000 0.000 35.390) 35.390 5.288 ( 0.000 0.000 35.390) 35.390 5.903 ( 0.000 0.000 1.704) 1.704 5.903 ( 0.000 0.000 1.704) 1.704 6.476 ( 0.000 0.000 6.212) 6.212 6.476 ( 0.000 0.000 6.212) 6.212 7.587 ( -0.000 -0.000 -3.246) 3.246 7.587 ( 0.000 0.000 -3.246) 3.246 8.228 ( 0.000 0.000 -4.865) 4.865 8.228 ( 0.000 0.000 -4.865) 4.865 9.608 ( 0.000 0.000 9.759) 9.759 9.608 ( 0.000 0.000 9.759) 9.759 10.461 ( 0.000 0.000 3.481) 3.481 10.461 ( 0.000 0.000 3.481) 3.481 11.968 ( -0.000 -0.000 -2.140) 2.140 11.968 ( 0.000 0.000 -2.140) 2.140 11.998 ( 0.000 0.000 -9.117) 9.117 11.998 ( 0.000 0.000 -9.117) 9.117 12.940 ( 0.000 0.000 -8.583) 8.583 12.940 ( 0.000 0.000 -8.583) 8.583 16.030 ( 0.000 0.000 -2.892) 2.892 16.030 ( 0.000 0.000 -2.892) 2.892 16.879 ( 0.000 0.000 -5.044) 5.044 16.879 ( 0.000 0.000 -5.044) 5.044 19.305 ( 0.000 0.000 14.771) 14.771 19.305 ( 0.000 0.000 14.771) 14.771 23.870 ( -0.000 -0.000 65.943) 65.943 23.870 ( 0.000 0.000 65.943) 65.943 29.357 ( 0.000 0.000 3.639) 3.639 29.357 ( 0.000 0.000 3.639) 3.639 29.951 ( 0.000 0.000 -3.162) 3.162 29.951 ( 0.000 0.000 -3.162) 3.162 31.586 ( 0.000 0.000 -6.182) 6.182 31.586 ( 0.000 0.000 -6.182) 6.182 35.113 ( 0.000 0.000 -20.292) 20.292 35.113 ( 0.000 0.000 -20.292) 20.292 ======================= Grid point 405 (76/105) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 0.000 0.000 -0.677) 0.677 1.539 ( 0.000 0.000 -0.677) 0.677 3.029 ( 0.000 0.000 -0.456) 0.456 3.029 ( 0.000 -0.000 -0.456) 0.456 3.108 ( 0.000 0.000 13.619) 13.619 4.162 ( 0.000 0.000 -12.791) 12.791 4.162 ( -0.000 0.000 -12.791) 12.791 5.184 ( 0.000 0.000 27.718) 27.718 5.397 ( -0.000 0.000 -13.269) 13.269 5.397 ( -0.000 -0.000 -13.269) 13.269 5.852 ( 0.000 0.000 12.508) 12.508 6.701 ( 0.000 0.000 25.528) 25.528 7.886 ( -0.000 -0.000 8.106) 8.106 8.332 ( 0.000 0.000 6.539) 6.539 8.332 ( 0.000 0.000 6.539) 6.539 8.613 ( -0.000 -0.000 5.034) 5.034 8.678 ( 0.000 0.000 5.824) 5.824 8.678 ( 0.000 0.000 5.824) 5.824 10.503 ( 0.000 0.000 -3.228) 3.228 11.521 ( 0.000 0.000 7.141) 7.141 11.521 ( 0.000 0.000 7.141) 7.141 11.657 ( -0.000 -0.000 -14.444) 14.444 11.934 ( 0.000 -0.000 4.281) 4.281 11.934 ( -0.000 0.000 4.281) 4.281 12.111 ( 0.000 0.000 -11.061) 11.061 12.960 ( 0.000 0.000 -3.038) 3.038 16.350 ( 0.000 0.000 -2.906) 2.906 16.350 ( -0.000 0.000 -2.906) 2.906 16.744 ( 0.000 0.000 -3.136) 3.136 16.744 ( -0.000 0.000 -3.136) 3.136 19.109 ( -0.000 -0.000 8.957) 8.957 19.409 ( 0.000 0.000 8.283) 8.283 24.941 ( 0.000 0.000 43.377) 43.377 27.103 ( 0.000 0.000 15.223) 15.223 29.355 ( -0.000 -0.000 0.647) 0.647 29.806 ( 0.000 0.000 -0.596) 0.596 29.806 ( 0.000 -0.000 -0.596) 0.596 29.871 ( 0.000 -0.000 -0.773) 0.773 29.871 ( 0.000 0.000 -0.773) 0.773 31.599 ( 0.000 0.000 -2.685) 2.685 32.652 ( 0.000 0.000 1.981) 1.981 35.050 ( 0.000 0.000 -8.138) 8.138 ======================= Grid point 406 (77/105) ======================= q-point: ( 0.12 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 12.146 0.000 -1.388) 12.225 2.112 ( 47.918 0.000 0.208) 47.918 3.025 ( -0.496 0.000 0.996) 1.112 3.090 ( -1.358 0.000 9.545) 9.641 3.327 ( 27.287 0.000 -1.693) 27.339 4.098 ( -6.993 0.000 -13.783) 15.455 4.249 ( 8.230 0.000 -9.028) 12.216 5.187 ( 1.600 0.000 23.122) 23.177 5.452 ( 4.505 0.000 -6.961) 8.291 5.541 ( 14.551 0.000 -10.228) 17.786 5.824 ( -2.360 0.000 9.038) 9.341 6.700 ( 0.233 0.000 24.815) 24.816 7.748 ( -11.642 0.000 11.038) 16.042 8.291 ( -8.662 0.000 7.966) 11.768 8.444 ( -5.441 0.000 3.095) 6.260 8.474 ( 11.678 0.000 6.702) 13.464 8.787 ( 10.527 0.000 2.138) 10.742 8.792 ( 4.263 0.000 5.956) 7.325 10.565 ( 6.228 0.000 -2.709) 6.791 11.408 ( -9.396 0.000 2.946) 9.847 11.496 ( -2.597 0.000 6.820) 7.298 11.561 ( -6.890 0.000 -7.048) 9.856 11.967 ( 3.417 0.000 4.031) 5.284 12.073 ( 9.875 0.000 -0.907) 9.917 12.170 ( 5.169 0.000 -9.263) 10.608 12.919 ( -4.111 0.000 -2.783) 4.965 16.338 ( -1.045 0.000 -2.934) 3.115 16.365 ( 1.537 0.000 -2.941) 3.318 16.722 ( -2.303 0.000 -3.153) 3.904 16.729 ( -1.522 0.000 -3.140) 3.489 19.138 ( 2.998 0.000 9.041) 9.525 19.417 ( 0.749 0.000 8.435) 8.468 24.934 ( -0.483 0.000 43.120) 43.123 26.753 ( -30.569 0.000 20.549) 36.834 29.352 ( -0.024 0.000 0.912) 0.912 29.785 ( -2.407 0.000 -0.251) 2.420 29.809 ( 0.299 0.000 -0.607) 0.677 29.869 ( -0.194 0.000 -0.776) 0.800 30.248 ( 32.564 0.000 -4.167) 32.830 31.611 ( 1.055 0.000 -2.801) 2.993 32.764 ( 11.900 0.000 0.765) 11.924 35.018 ( -3.457 0.000 -8.307) 8.998 ======================= Grid point 407 (78/105) ======================= q-point: ( 0.25 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 265 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 21.113 0.000 -2.807) 21.299 3.008 ( -1.167 0.000 3.836) 4.010 3.044 ( 43.925 0.000 2.067) 43.974 3.072 ( -0.301 0.000 1.715) 1.742 3.883 ( -15.171 0.000 -15.535) 21.714 3.902 ( 27.853 0.000 -2.184) 27.939 4.421 ( 8.065 0.000 -0.168) 8.067 5.306 ( 11.341 0.000 17.416) 20.783 5.487 ( -2.979 0.000 2.370) 3.807 5.828 ( 4.680 0.000 0.515) 4.708 5.931 ( 24.808 0.000 -4.694) 25.248 6.724 ( 2.618 0.000 21.820) 21.977 7.498 ( -13.558 0.000 12.761) 18.619 7.977 ( -20.574 0.000 6.099) 21.459 8.456 ( 3.551 0.000 4.162) 5.471 8.712 ( 12.407 0.000 8.067) 14.799 8.819 ( -1.260 0.000 5.758) 5.894 9.022 ( 11.632 0.000 -2.701) 11.941 10.728 ( 10.134 0.000 -1.315) 10.219 11.243 ( -6.467 0.000 1.713) 6.690 11.422 ( -5.096 0.000 5.898) 7.795 11.428 ( -6.557 0.000 -4.911) 8.192 12.065 ( 6.753 0.000 3.259) 7.498 12.233 ( 6.249 0.000 -4.422) 7.655 12.278 ( 5.385 0.000 -7.166) 8.964 12.804 ( -7.702 0.000 -2.052) 7.971 16.322 ( -0.211 0.000 -2.996) 3.003 16.408 ( 2.842 0.000 -3.021) 4.148 16.655 ( -4.573 0.000 -3.313) 5.647 16.687 ( -2.819 0.000 -3.148) 4.226 19.217 ( 4.888 0.000 9.320) 10.524 19.432 ( 0.628 0.000 8.855) 8.878 24.939 ( 1.527 0.000 42.356) 42.383 26.120 ( -31.915 0.000 28.883) 43.044 29.362 ( 1.247 0.000 1.378) 1.858 29.717 ( -4.560 0.000 0.739) 4.620 29.818 ( 0.536 0.000 -0.641) 0.835 29.863 ( -0.386 0.000 -0.781) 0.871 30.878 ( 28.623 0.000 -6.188) 29.285 31.627 ( 0.184 0.000 -3.305) 3.311 33.125 ( 25.361 0.000 -3.225) 25.565 34.909 ( -8.242 0.000 -8.896) 12.127 ======================= Grid point 408 (79/105) ======================= q-point: ( 0.38 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.438 ( 24.348 0.000 -2.705) 24.498 2.978 ( -2.423 0.000 4.945) 5.507 3.082 ( 1.598 0.000 -3.994) 4.302 3.531 ( -20.294 0.000 -17.068) 26.517 3.731 ( 26.978 0.000 5.392) 27.512 4.230 ( 2.867 0.000 8.489) 8.960 4.627 ( 16.643 0.000 -2.948) 16.902 5.287 ( -12.877 0.000 5.065) 13.837 5.644 ( 17.306 0.000 9.677) 19.828 5.945 ( 4.253 0.000 3.177) 5.308 6.458 ( 28.786 0.000 -0.350) 28.788 6.815 ( 7.122 0.000 15.882) 17.406 7.240 ( -13.018 0.000 11.965) 17.681 7.533 ( -25.156 0.000 4.497) 25.554 8.545 ( 5.337 0.000 4.687) 7.103 8.758 ( -4.635 0.000 5.407) 7.122 8.942 ( 11.114 0.000 6.140) 12.697 9.167 ( 2.520 0.000 -1.901) 3.157 10.936 ( 10.891 0.000 0.589) 10.907 11.179 ( -0.107 0.000 0.968) 0.974 11.300 ( -7.448 0.000 4.463) 8.683 11.313 ( -5.388 0.000 -3.303) 6.319 12.224 ( 9.515 0.000 2.001) 9.723 12.322 ( 3.219 0.000 -6.435) 7.195 12.353 ( 2.116 0.000 -6.843) 7.163 12.629 ( -10.152 0.000 -0.923) 10.194 16.345 ( 2.854 0.000 -3.183) 4.275 16.472 ( 3.712 0.000 -3.100) 4.836 16.549 ( -6.154 0.000 -3.518) 7.088 16.623 ( -3.696 0.000 -3.154) 4.859 19.315 ( 4.835 0.000 9.655) 10.798 19.432 ( -0.877 0.000 9.383) 9.424 25.013 ( 6.655 0.000 41.017) 41.553 25.578 ( -23.638 0.000 35.033) 42.261 29.407 ( 3.558 0.000 1.892) 4.030 29.614 ( -5.980 0.000 1.723) 6.223 29.829 ( 0.663 0.000 -0.689) 0.956 29.854 ( -0.556 0.000 -0.771) 0.950 31.298 ( 15.401 0.000 -4.536) 16.055 31.605 ( -2.741 0.000 -3.711) 4.613 33.696 ( 31.667 0.000 -7.963) 32.653 34.678 ( -16.214 0.000 -9.758) 18.924 ======================= Grid point 409 (80/105) ======================= q-point: (-0.50 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.848 ( -14.465 0.000 4.375) 15.112 2.848 ( 14.465 0.000 4.375) 15.112 3.183 ( -11.795 0.000 -14.827) 18.946 3.183 ( 11.795 0.000 -14.827) 18.946 4.110 ( -13.063 0.000 9.560) 16.188 4.110 ( 13.063 0.000 9.560) 16.188 4.983 ( -17.974 0.000 -0.801) 17.992 4.983 ( 17.974 0.000 -0.801) 17.992 5.910 ( -8.480 0.000 8.270) 11.845 5.910 ( 8.480 0.000 8.270) 11.845 7.000 ( -11.533 0.000 11.612) 16.366 7.000 ( 11.533 0.000 11.612) 16.366 7.014 ( -28.250 0.000 2.528) 28.362 7.014 ( 28.250 0.000 2.528) 28.362 8.654 ( -5.788 0.000 5.055) 7.685 8.654 ( 5.788 0.000 5.055) 7.685 9.121 ( -6.634 0.000 2.127) 6.966 9.121 ( 6.634 0.000 2.127) 6.966 11.135 ( -9.563 0.000 2.626) 9.917 11.135 ( 9.563 0.000 2.626) 9.917 11.221 ( -3.862 0.000 -0.989) 3.986 11.221 ( 3.862 0.000 -0.989) 3.986 12.362 ( -0.959 0.000 -7.070) 7.135 12.362 ( 0.959 0.000 -7.070) 7.135 12.423 ( -10.830 0.000 0.498) 10.842 12.423 ( 10.830 0.000 0.498) 10.842 16.431 ( -5.701 0.000 -3.458) 6.667 16.431 ( 5.701 0.000 -3.458) 6.667 16.548 ( -4.012 0.000 -3.144) 5.097 16.548 ( 4.012 0.000 -3.144) 5.097 19.393 ( -3.128 0.000 9.718) 10.209 19.393 ( 3.128 0.000 9.718) 10.209 25.213 ( -14.355 0.000 38.798) 41.369 25.213 ( 14.355 0.000 38.798) 41.369 29.498 ( -5.644 0.000 2.125) 6.030 29.498 ( 5.644 0.000 2.125) 6.030 29.842 ( -0.663 0.000 -0.738) 0.992 29.842 ( 0.663 0.000 -0.738) 0.992 31.510 ( -7.396 0.000 -3.681) 8.261 31.510 ( 7.396 0.000 -3.681) 8.261 34.268 ( -26.137 0.000 -9.984) 27.979 34.268 ( 26.137 0.000 -9.984) 27.979 ======================= Grid point 415 (81/105) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 12.188 12.188 -4.393) 17.788 2.448 ( 36.056 36.056 2.733) 51.064 3.122 ( 3.477 3.477 9.366) 10.578 3.237 ( 9.391 9.391 1.477) 13.362 3.373 ( 13.152 13.152 -6.289) 19.634 4.194 ( 1.945 1.945 -11.400) 11.727 4.219 ( 4.239 4.239 -7.769) 9.813 5.204 ( 2.097 2.097 21.984) 22.183 5.481 ( 0.609 0.609 -1.655) 1.866 5.611 ( 9.093 9.093 -9.015) 15.705 5.840 ( 2.507 2.507 4.707) 5.893 6.701 ( 0.461 0.461 23.951) 23.960 7.648 ( -9.284 -9.284 12.115) 17.866 8.258 ( -7.136 -7.136 8.554) 13.229 8.492 ( 7.783 7.783 7.418) 13.273 8.553 ( -5.280 -5.280 3.478) 8.238 8.595 ( 4.755 4.755 0.720) 6.763 9.021 ( 11.076 11.076 3.537) 16.059 10.603 ( 3.816 3.816 -2.387) 5.901 11.359 ( -6.124 -6.124 3.087) 9.194 11.432 ( -2.885 -2.885 3.184) 5.175 11.535 ( -3.457 -3.457 -4.212) 6.453 11.948 ( 0.590 0.590 3.719) 3.811 12.195 ( 8.973 8.973 -1.695) 12.802 12.210 ( 3.516 3.516 -8.307) 9.681 12.889 ( -3.140 -3.140 -2.526) 5.108 16.276 ( -3.461 -3.461 -2.809) 5.643 16.428 ( 3.674 3.674 -3.081) 6.041 16.669 ( -3.905 -3.905 -2.959) 6.266 16.744 ( 0.033 0.033 -3.325) 3.325 19.167 ( 2.896 2.896 9.071) 9.953 19.425 ( 0.830 0.830 8.542) 8.622 24.925 ( -0.651 -0.651 42.942) 42.952 26.487 ( -24.097 -24.097 24.283) 41.844 29.348 ( -0.073 -0.073 1.246) 1.251 29.786 ( -0.717 -0.717 -0.759) 1.267 29.790 ( -1.260 -1.260 0.259) 1.801 29.908 ( 1.428 1.428 -1.110) 2.304 30.486 ( 22.899 22.899 -5.882) 32.913 31.619 ( 0.668 0.668 -2.885) 3.036 32.885 ( 12.715 12.715 -0.531) 17.989 34.993 ( -2.682 -2.682 -8.475) 9.285 ======================= Grid point 416 (82/105) ======================= q-point: ( 0.25 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( 16.214 7.823 -7.315) 19.432 3.091 ( 11.699 17.228 7.289) 22.064 3.251 ( 1.560 16.084 1.220) 16.206 3.346 ( 27.614 20.546 2.894) 34.540 3.688 ( 3.968 -6.863 -11.553) 14.011 4.201 ( 10.394 16.322 -7.954) 20.922 4.422 ( 9.078 2.529 1.284) 9.511 5.312 ( 9.543 0.672 17.409) 19.865 5.439 ( -3.890 -4.579 2.800) 6.629 5.832 ( 9.526 3.414 -2.886) 10.523 6.007 ( 17.777 5.373 -0.586) 18.580 6.734 ( 3.346 1.456 20.334) 20.659 7.430 ( -12.514 -6.612 12.754) 19.052 7.990 ( -18.993 0.844 6.502) 20.092 8.494 ( 0.768 -4.535 4.134) 6.185 8.633 ( 4.766 0.951 2.500) 5.466 8.784 ( 11.716 0.677 6.396) 13.365 9.207 ( 7.512 12.931 0.490) 14.962 10.705 ( 6.454 -2.181 -1.304) 6.936 11.226 ( -6.240 -2.551 4.202) 7.944 11.396 ( -1.488 -0.817 2.069) 2.677 11.447 ( -4.718 1.440 -4.689) 6.806 12.001 ( 4.553 -3.722 2.476) 6.381 12.273 ( 2.523 0.719 -7.271) 7.730 12.360 ( 7.377 8.253 -3.178) 11.516 12.802 ( -5.694 -0.283 -1.913) 6.013 16.226 ( -1.356 -6.161 -2.709) 6.865 16.496 ( 3.391 5.533 -3.204) 7.237 16.575 ( -5.698 -5.739 -2.951) 8.609 16.729 ( -1.570 1.901 -3.463) 4.250 19.244 ( 4.729 2.637 9.236) 10.706 19.443 ( 0.789 1.075 8.854) 8.954 24.925 ( 1.113 -1.220 42.381) 42.413 25.965 ( -27.341 -14.707 30.912) 43.811 29.358 ( 1.288 -0.145 1.603) 2.062 29.719 ( -4.725 0.098 0.883) 4.808 29.801 ( 1.026 -1.642 -0.564) 2.016 29.908 ( -0.957 3.204 -1.091) 3.517 30.966 ( 23.081 8.673 -6.685) 25.547 31.626 ( -0.269 -0.155 -3.319) 3.334 33.257 ( 25.293 13.465 -4.374) 28.986 34.905 ( -6.783 -0.451 -9.068) 11.334 ======================= Grid point 417 (83/105) ======================= q-point: ( 0.38 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.506 ( 22.690 2.095 -8.780) 24.419 3.155 ( -0.589 16.005 5.558) 16.953 3.247 ( -0.312 17.296 -0.848) 17.319 3.461 ( -16.708 -4.265 -13.554) 21.933 3.950 ( 23.621 19.373 6.033) 31.140 4.420 ( -0.008 16.960 9.780) 19.578 4.616 ( 17.840 0.369 -5.904) 18.795 5.247 ( -11.506 -3.053 3.301) 12.353 5.642 ( 17.545 -0.002 9.625) 20.012 5.961 ( 3.351 2.026 3.502) 5.253 6.449 ( 25.073 -1.214 2.496) 25.226 6.847 ( 9.031 3.750 12.917) 16.201 7.178 ( -13.552 -5.826 11.823) 18.905 7.572 ( -23.512 3.670 4.196) 24.164 8.544 ( 3.782 -4.679 4.498) 7.512 8.668 ( -0.776 -3.648 1.756) 4.122 9.011 ( 11.233 5.849 7.027) 14.484 9.281 ( -0.297 10.752 -0.216) 10.758 10.842 ( 7.574 -7.856 0.449) 10.922 11.118 ( -5.715 -6.194 4.315) 9.468 11.364 ( -1.287 6.302 0.242) 6.437 11.387 ( -1.463 6.299 -3.188) 7.210 12.112 ( 6.509 -6.685 -0.143) 9.331 12.291 ( -0.919 -3.664 -6.648) 7.646 12.476 ( 4.873 8.820 -3.650) 10.717 12.680 ( -6.505 4.242 -1.620) 7.933 16.236 ( 2.531 -7.696 -2.764) 8.560 16.449 ( -6.848 -7.208 -2.933) 10.366 16.564 ( 3.374 5.895 -3.450) 7.619 16.687 ( -2.682 3.705 -3.536) 5.781 19.337 ( 4.647 2.293 9.481) 10.805 19.447 ( -0.666 1.456 9.266) 9.403 24.988 ( 5.834 -2.394 41.312) 41.791 25.491 ( -20.965 -8.351 36.158) 42.622 29.403 ( 3.493 -0.322 1.963) 4.020 29.611 ( -6.205 -0.360 1.827) 6.478 29.825 ( 1.438 -0.389 -0.765) 1.675 29.883 ( -1.447 2.394 -0.970) 2.960 31.318 ( 13.424 1.902 -4.990) 14.447 31.598 ( -2.844 -0.709 -3.778) 4.781 33.808 ( 29.860 11.274 -8.521) 33.035 34.708 ( -14.239 2.953 -9.947) 17.619 ======================= Grid point 418 (84/105) ======================= q-point: (-0.50 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.952 ( -21.450 2.104 -5.835) 22.328 2.952 ( 21.450 2.104 -5.835) 22.328 3.254 ( -2.052 13.366 -4.335) 14.201 3.254 ( 2.052 13.366 -4.335) 14.201 4.289 ( -11.967 16.123 10.664) 22.735 4.289 ( 11.967 16.123 10.664) 22.735 4.971 ( -16.887 0.122 -2.629) 17.091 4.971 ( 16.887 0.122 -2.629) 17.091 5.914 ( -8.832 0.554 8.163) 12.039 5.914 ( 8.832 0.554 8.163) 12.039 6.885 ( -18.077 -6.647 9.294) 21.385 6.885 ( 18.077 -6.647 9.294) 21.385 7.126 ( -20.460 6.588 4.421) 21.944 7.126 ( 20.460 6.588 4.421) 21.944 8.620 ( -3.689 -4.262 3.478) 6.624 8.620 ( 3.689 -4.262 3.478) 6.624 9.199 ( -7.635 8.247 3.058) 11.647 9.199 ( 7.635 8.247 3.058) 11.647 10.990 ( -7.428 -9.536 2.435) 12.330 10.990 ( 7.428 -9.536 2.435) 12.330 11.365 ( -0.959 9.317 -1.132) 9.434 11.365 ( 0.959 9.317 -1.132) 9.434 12.231 ( -5.153 -7.263 -3.922) 9.731 12.231 ( 5.153 -7.263 -3.922) 9.731 12.567 ( -5.031 8.308 -2.695) 10.079 12.567 ( 5.031 8.308 -2.695) 10.079 16.321 ( -5.937 -8.029 -2.928) 10.406 16.321 ( 5.937 -8.029 -2.928) 10.406 16.629 ( -3.247 5.198 -3.520) 7.068 16.629 ( 3.247 5.198 -3.520) 7.068 19.412 ( -2.914 1.889 9.533) 10.146 19.412 ( 2.914 1.889 9.533) 10.146 25.165 ( -12.846 -4.557 39.427) 41.717 25.165 ( 12.846 -4.557 39.427) 41.717 29.493 ( -5.662 -0.520 2.164) 6.084 29.493 ( 5.662 -0.520 2.164) 6.084 29.854 ( -1.511 1.030 -0.879) 2.029 29.854 ( 1.511 1.030 -0.879) 2.029 31.507 ( -6.844 -0.313 -3.995) 7.931 31.507 ( 6.844 -0.313 -3.995) 7.931 34.340 ( -23.894 7.124 -10.236) 26.953 34.340 ( 23.894 7.124 -10.236) 26.953 ======================= Grid point 425 (85/105) ======================= q-point: ( 0.25 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( 9.382 9.382 -11.962) 17.864 3.439 ( 9.651 9.651 4.994) 14.533 3.447 ( 4.631 4.631 11.136) 12.920 3.577 ( -2.940 -2.940 -17.259) 17.753 3.886 ( 28.110 28.110 4.242) 39.979 4.422 ( 12.696 12.696 -11.206) 21.165 4.647 ( 13.660 13.660 8.607) 21.149 5.352 ( -2.186 -2.186 -0.573) 3.143 5.368 ( 6.150 6.150 15.790) 18.027 5.960 ( 7.215 7.215 0.098) 10.204 6.135 ( 9.817 9.817 2.793) 14.161 6.800 ( 5.711 5.711 15.044) 17.075 7.261 ( -10.510 -10.510 12.406) 19.360 7.949 ( -8.127 -8.127 7.471) 13.709 8.322 ( -5.479 -5.479 -1.368) 7.869 8.684 ( -1.502 -1.502 1.373) 2.529 8.923 ( 13.386 13.386 7.979) 20.544 9.431 ( 9.083 9.083 1.326) 12.914 10.663 ( -1.358 -1.358 -0.815) 2.087 11.126 ( -7.297 -7.297 6.548) 12.222 11.419 ( 2.941 2.941 -0.619) 4.206 11.492 ( 3.150 3.150 -6.185) 7.623 11.963 ( 0.020 0.020 2.083) 2.083 12.268 ( -1.411 -1.411 -6.686) 6.978 12.517 ( 7.251 7.251 -3.429) 10.813 12.790 ( -1.063 -1.063 -1.880) 2.407 16.125 ( -3.769 -3.769 -2.389) 5.841 16.446 ( -7.430 -7.430 -2.667) 10.841 16.594 ( 4.390 4.390 -3.434) 7.094 16.750 ( 0.341 0.341 -3.651) 3.682 19.313 ( 4.295 4.295 9.137) 10.972 19.468 ( 1.270 1.270 8.903) 9.082 24.907 ( -0.124 -0.124 42.333) 42.333 25.626 ( -18.606 -18.606 35.012) 43.798 29.364 ( 0.890 0.890 1.836) 2.226 29.692 ( -3.866 -3.866 1.857) 5.774 29.785 ( 0.923 0.923 -1.077) 1.692 29.942 ( 0.093 0.093 -1.257) 1.264 31.172 ( 11.281 11.281 -6.610) 17.269 31.615 ( -1.168 -1.168 -3.576) 3.939 33.623 ( 23.369 23.369 -7.276) 33.840 34.880 ( -2.658 -2.658 -9.701) 10.404 ======================= Grid point 426 (86/105) ======================= q-point: ( 0.38 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.535 ( 18.705 3.938 -12.952) 23.090 3.334 ( -16.382 0.355 -6.566) 17.653 3.495 ( 0.549 4.213 -1.878) 4.645 3.552 ( 0.609 10.195 3.606) 10.831 4.338 ( 17.530 16.662 8.461) 25.622 4.708 ( 1.570 13.383 6.642) 15.023 4.800 ( 15.353 16.335 -1.345) 22.458 5.278 ( -5.533 10.801 -0.578) 12.150 5.647 ( 18.290 0.417 8.860) 20.327 6.030 ( -0.082 4.548 5.932) 7.475 6.419 ( 17.770 -0.897 5.760) 18.702 6.966 ( 11.437 8.212 7.200) 15.814 7.035 ( -12.417 -8.435 11.335) 18.810 7.657 ( -19.533 4.441 3.847) 20.397 8.344 ( 5.551 -12.625 -0.756) 13.812 8.608 ( -5.724 -5.535 0.589) 7.984 9.195 ( 13.541 12.834 7.144) 19.978 9.518 ( -0.556 12.228 2.645) 12.523 10.681 ( 3.614 -8.012 0.694) 8.816 10.966 ( -8.941 -9.172 5.196) 13.823 11.491 ( 4.003 7.007 -1.448) 8.199 11.549 ( 2.021 9.410 -4.711) 10.715 12.004 ( 4.143 -4.365 -0.117) 6.019 12.212 ( -4.319 -4.278 -5.584) 8.255 12.632 ( 4.753 6.916 -3.778) 9.203 12.759 ( -2.171 3.349 -2.488) 4.703 16.096 ( 0.973 -6.212 -2.292) 6.692 16.296 ( -7.761 -8.307 -2.550) 11.651 16.666 ( 3.134 4.463 -3.622) 6.547 16.744 ( -0.918 2.188 -3.765) 4.450 19.397 ( 4.094 3.656 9.156) 10.675 19.482 ( -0.034 2.013 9.039) 9.260 24.938 ( 3.643 -2.285 41.924) 42.144 25.294 ( -15.033 -11.039 38.573) 42.845 29.398 ( 2.790 -0.135 2.102) 3.496 29.588 ( -6.145 -2.392 2.303) 6.985 29.823 ( 2.576 0.523 -1.195) 2.888 29.920 ( -1.995 1.046 -1.283) 2.592 31.366 ( 8.475 2.971 -5.346) 10.451 31.576 ( -2.932 -1.592 -3.980) 5.193 34.102 ( 24.618 17.966 -10.039) 32.087 34.776 ( -8.796 3.444 -10.651) 14.236 ======================= Grid point 427 (87/105) ======================= q-point: (-0.50 0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.943 ( -22.167 0.737 -11.598) 25.029 2.943 ( 22.167 0.737 -11.598) 25.029 3.529 ( -2.227 7.994 2.018) 8.540 3.529 ( 2.227 7.994 2.018) 8.540 4.593 ( -9.640 11.611 11.275) 18.838 4.593 ( 9.640 11.611 11.275) 18.838 5.108 ( -12.599 17.005 -3.083) 21.387 5.108 ( 12.599 17.005 -3.083) 21.387 5.937 ( -10.138 1.766 8.077) 13.081 5.937 ( 10.138 1.766 8.077) 13.081 6.754 ( -16.034 -6.641 9.450) 19.761 6.754 ( 16.034 -6.641 9.450) 19.761 7.271 ( -18.945 8.563 2.485) 20.938 7.271 ( 18.945 8.563 2.485) 20.938 8.477 ( -7.435 -10.219 -0.051) 12.638 8.477 ( 7.435 -10.219 -0.051) 12.638 9.419 ( -9.054 13.358 5.004) 16.895 9.419 ( 9.054 13.358 5.004) 16.895 10.798 ( -7.935 -10.147 2.905) 13.205 10.798 ( 7.935 -10.147 2.905) 13.205 11.552 ( -1.803 9.869 -2.469) 10.331 11.552 ( 1.803 9.869 -2.469) 10.331 12.108 ( -6.014 -5.468 -3.389) 8.806 12.108 ( 6.014 -5.468 -3.389) 8.806 12.707 ( -3.177 5.927 -3.410) 7.540 12.707 ( 3.177 5.927 -3.410) 7.540 16.162 ( -5.594 -7.925 -2.419) 9.997 16.162 ( 5.594 -7.925 -2.419) 9.997 16.716 ( -2.016 3.674 -3.758) 5.629 16.716 ( 2.016 3.674 -3.758) 5.629 19.460 ( -2.275 2.865 9.158) 9.861 19.460 ( 2.275 2.865 9.158) 9.861 25.059 ( -9.161 -5.733 40.804) 42.211 25.059 ( 9.161 -5.733 40.804) 42.211 29.475 ( -5.149 -1.399 2.372) 5.840 29.475 ( 5.149 -1.399 2.372) 5.840 29.875 ( -2.613 0.981 -1.289) 3.074 29.875 ( 2.613 0.981 -1.289) 3.074 31.498 ( -5.299 -0.618 -4.400) 6.916 31.498 ( 5.299 -0.618 -4.400) 6.916 34.521 ( -17.831 10.680 -11.102) 23.564 34.521 ( 17.831 10.680 -11.102) 23.564 ======================= Grid point 435 (88/105) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.707 ( 13.697 13.697 -12.749) 23.190 3.336 ( -6.567 -6.567 -16.219) 18.689 3.411 ( -3.285 -3.285 7.308) 8.659 3.618 ( -2.954 -2.954 3.229) 5.280 4.586 ( 10.265 10.265 6.315) 15.831 4.806 ( -1.152 -1.152 9.653) 9.790 5.211 ( 21.806 21.806 -0.002) 30.839 5.634 ( 11.268 11.268 -5.064) 16.721 5.644 ( 7.438 7.438 15.469) 18.707 6.079 ( -1.235 -1.235 9.636) 9.793 6.465 ( 6.468 6.468 5.452) 10.648 6.847 ( -10.303 -10.303 9.894) 17.612 7.174 ( 12.789 12.789 2.573) 18.268 7.677 ( -5.384 -5.384 3.591) 8.418 8.164 ( -2.542 -2.542 -4.775) 5.978 8.452 ( -9.907 -9.907 -1.713) 14.115 9.459 ( 13.244 13.244 7.342) 20.118 9.696 ( 4.640 4.640 5.290) 8.428 10.569 ( -2.458 -2.458 1.265) 3.699 10.778 ( -9.823 -9.823 4.434) 14.582 11.629 ( 6.865 6.865 -2.598) 10.050 11.714 ( 6.286 6.286 -5.511) 10.460 11.950 ( -0.556 -0.556 -0.108) 0.793 12.123 ( -5.156 -5.156 -4.569) 8.605 12.738 ( 4.027 4.027 -4.158) 7.052 12.799 ( 0.804 0.804 -3.377) 3.563 16.015 ( -1.819 -1.819 -2.064) 3.299 16.141 ( -7.273 -7.273 -2.289) 10.538 16.735 ( 2.662 2.662 -3.810) 5.357 16.772 ( 0.672 0.672 -3.922) 4.035 19.467 ( 3.219 3.219 8.951) 10.042 19.514 ( 0.951 0.951 8.901) 9.002 24.917 ( 0.474 0.474 42.307) 42.312 25.097 ( -8.839 -8.839 40.759) 42.632 29.404 ( 0.942 0.942 2.437) 2.777 29.519 ( -4.324 -4.324 2.784) 6.719 29.850 ( 2.029 2.029 -1.726) 3.348 29.920 ( -0.920 -0.920 -1.658) 2.108 31.427 ( 3.240 3.240 -4.890) 6.701 31.538 ( -2.334 -2.334 -4.168) 5.317 34.451 ( 16.802 16.802 -11.629) 26.455 34.808 ( -1.047 -1.047 -11.686) 11.779 ======================= Grid point 436 (89/105) ======================= q-point: (-0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.030 ( -18.393 8.187 -10.930) 22.908 3.030 ( 18.393 8.187 -10.930) 22.908 3.503 ( -7.202 -8.653 1.511) 11.358 3.503 ( 7.202 -8.653 1.511) 11.358 4.739 ( -5.588 4.874 7.508) 10.552 4.739 ( 5.588 4.874 7.508) 10.552 5.527 ( -10.573 21.676 4.470) 24.528 5.527 ( 10.573 21.676 4.470) 24.528 5.958 ( -11.446 -0.810 7.948) 13.958 5.958 ( 11.446 -0.810 7.948) 13.958 6.642 ( -10.619 -4.562 7.519) 13.788 6.642 ( 10.619 -4.562 7.519) 13.788 7.451 ( -14.980 9.401 1.044) 17.716 7.451 ( 14.980 9.401 1.044) 17.716 8.256 ( -9.343 -11.421 -3.630) 15.196 8.256 ( 9.343 -11.421 -3.630) 15.196 9.667 ( -7.210 11.012 6.906) 14.864 9.667 ( 7.210 11.012 6.906) 14.864 10.612 ( -6.436 -8.448 2.741) 10.969 10.612 ( 6.436 -8.448 2.741) 10.969 11.736 ( -3.472 8.770 -3.666) 10.119 11.736 ( 3.472 8.770 -3.666) 10.119 12.012 ( -5.875 -4.755 -2.857) 8.080 12.012 ( 5.875 -4.755 -2.857) 8.080 12.791 ( -1.591 2.794 -4.059) 5.178 12.791 ( 1.591 2.794 -4.059) 5.178 16.033 ( -3.561 -5.051 -2.116) 6.532 16.033 ( 3.561 -5.051 -2.116) 6.532 16.770 ( -0.933 1.879 -3.946) 4.470 16.770 ( 0.933 1.879 -3.946) 4.470 19.511 ( -1.255 2.112 8.885) 9.219 19.511 ( 1.255 2.112 8.885) 9.219 24.965 ( -4.655 -3.631 42.010) 42.422 24.965 ( 4.655 -3.631 42.010) 42.422 29.443 ( -3.156 -1.694 2.805) 4.550 29.443 ( 3.156 -1.694 2.805) 4.550 29.891 ( -1.985 0.667 -1.908) 2.833 29.891 ( 1.985 0.667 -1.908) 2.833 31.487 ( -2.898 -0.411 -4.378) 5.267 31.487 ( 2.898 -0.411 -4.378) 5.267 34.710 ( -9.419 7.829 -12.238) 17.314 34.710 ( 9.419 7.829 -12.238) 17.314 ======================= Grid point 449 (90/105) ======================= q-point: (-0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.189 ( 0.000 0.000 -14.587) 14.587 3.189 ( 0.000 0.000 -14.587) 14.587 3.330 ( -0.000 -0.000 4.986) 4.986 3.330 ( 0.000 0.000 4.986) 4.986 4.788 ( 0.000 0.000 6.938) 6.938 4.788 ( 0.000 0.000 6.938) 6.938 5.830 ( -0.000 -0.000 20.163) 20.163 5.830 ( 0.000 0.000 20.163) 20.163 5.873 ( -0.000 -0.000 -4.052) 4.052 5.873 ( 0.000 0.000 -4.052) 4.052 6.595 ( 0.000 0.000 5.774) 5.774 6.595 ( 0.000 0.000 5.774) 5.774 7.567 ( 0.000 0.000 1.015) 1.015 7.567 ( 0.000 0.000 1.015) 1.015 8.118 ( 0.000 0.000 -5.781) 5.781 8.118 ( 0.000 0.000 -5.781) 5.781 9.787 ( 0.000 0.000 8.041) 8.041 9.787 ( 0.000 0.000 8.041) 8.041 10.517 ( 0.000 0.000 2.235) 2.235 10.517 ( 0.000 0.000 2.235) 2.235 11.855 ( 0.000 0.000 -5.551) 5.551 11.855 ( 0.000 0.000 -5.551) 5.551 11.936 ( -0.000 -0.000 -1.210) 1.210 11.936 ( 0.000 0.000 -1.210) 1.210 12.817 ( 0.000 0.000 -4.345) 4.345 12.817 ( 0.000 0.000 -4.345) 4.345 15.982 ( 0.000 0.000 -2.030) 2.030 15.982 ( 0.000 0.000 -2.030) 2.030 16.788 ( 0.000 0.000 -4.035) 4.035 16.788 ( 0.000 0.000 -4.035) 4.035 19.533 ( 0.000 0.000 8.803) 8.803 19.533 ( 0.000 0.000 8.803) 8.803 24.929 ( 0.000 0.000 42.467) 42.467 24.929 ( 0.000 0.000 42.467) 42.467 29.424 ( 0.000 0.000 3.055) 3.055 29.424 ( 0.000 0.000 3.055) 3.055 29.898 ( 0.000 0.000 -2.239) 2.239 29.898 ( 0.000 0.000 -2.239) 2.239 31.483 ( 0.000 0.000 -4.265) 4.265 31.483 ( 0.000 0.000 -4.265) 4.265 34.790 ( 0.000 0.000 -12.764) 12.764 34.790 ( 0.000 0.000 -12.764) 12.764 ======================= Grid point 486 (91/105) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 0.000 0.000 -1.105) 1.105 1.514 ( -0.000 0.000 -1.105) 1.105 2.993 ( 0.000 0.000 -1.907) 1.907 2.993 ( 0.000 -0.000 -1.907) 1.907 3.287 ( 0.000 0.000 4.734) 4.734 4.016 ( 0.000 0.000 -3.092) 3.092 4.016 ( 0.000 0.000 -3.092) 3.092 5.219 ( -0.000 0.000 -4.792) 4.792 5.219 ( 0.000 0.000 -4.792) 4.792 5.543 ( 0.000 0.000 9.285) 9.285 6.023 ( 0.000 0.000 4.654) 4.654 7.046 ( 0.000 0.000 9.392) 9.392 7.988 ( -0.000 -0.000 2.519) 2.519 8.422 ( 0.000 0.000 2.454) 2.454 8.422 ( -0.000 0.000 2.454) 2.454 8.681 ( 0.000 0.000 1.833) 1.833 8.755 ( 0.000 0.000 2.070) 2.070 8.755 ( -0.000 0.000 2.070) 2.070 10.459 ( -0.000 -0.000 -1.197) 1.197 11.463 ( -0.000 -0.000 -5.231) 5.231 11.616 ( 0.000 0.000 2.481) 2.481 11.616 ( 0.000 0.000 2.481) 2.481 11.965 ( -0.000 -0.000 -3.867) 3.867 11.990 ( 0.000 0.000 1.473) 1.473 11.990 ( 0.000 0.000 1.473) 1.473 12.918 ( -0.000 -0.000 -1.118) 1.118 16.310 ( 0.000 -0.000 -1.083) 1.083 16.310 ( 0.000 0.000 -1.083) 1.083 16.702 ( 0.000 -0.000 -1.123) 1.123 16.702 ( -0.000 0.000 -1.123) 1.123 19.225 ( 0.000 0.000 2.997) 2.997 19.517 ( 0.000 0.000 2.843) 2.843 25.513 ( -0.000 -0.000 15.095) 15.095 27.304 ( -0.000 -0.000 5.291) 5.291 29.366 ( -0.000 -0.000 0.347) 0.347 29.801 ( 0.000 0.000 -0.078) 0.078 29.801 ( 0.000 -0.000 -0.078) 0.078 29.859 ( 0.000 0.000 -0.341) 0.341 29.859 ( 0.000 0.000 -0.341) 0.341 31.563 ( 0.000 0.000 -0.976) 0.976 32.682 ( 0.000 0.000 0.925) 0.925 34.940 ( 0.000 0.000 -2.988) 2.988 ======================= Grid point 487 (92/105) ======================= q-point: ( 0.12 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 11.141 0.000 -1.407) 11.230 2.101 ( 48.977 0.000 -0.656) 48.982 2.995 ( 0.188 0.000 -1.906) 1.915 3.229 ( -5.123 0.000 3.827) 6.394 3.271 ( 25.582 0.000 -2.491) 25.703 3.934 ( -8.531 0.000 -3.773) 9.328 4.158 ( 13.791 0.000 -1.522) 13.874 5.288 ( 6.884 0.000 -3.251) 7.612 5.409 ( 18.571 0.000 -3.355) 18.871 5.539 ( 0.042 0.000 7.649) 7.649 5.960 ( -6.027 0.000 3.958) 7.210 7.040 ( -0.389 0.000 9.339) 9.347 7.892 ( -9.091 0.000 3.693) 9.812 8.416 ( -8.884 0.000 4.723) 10.061 8.469 ( -5.699 0.000 -0.632) 5.734 8.566 ( 13.235 0.000 2.518) 13.473 8.815 ( 5.765 0.000 0.724) 5.810 8.872 ( 4.246 0.000 2.135) 4.752 10.528 ( 6.903 0.000 -1.021) 6.978 11.378 ( -6.833 0.000 -3.010) 7.467 11.508 ( -8.483 0.000 0.121) 8.484 11.586 ( -3.065 0.000 2.350) 3.862 12.020 ( 3.104 0.000 1.403) 3.406 12.055 ( 6.730 0.000 -2.593) 7.213 12.079 ( 7.315 0.000 0.385) 7.325 12.882 ( -3.730 0.000 -1.008) 3.864 16.298 ( -1.093 0.000 -1.103) 1.552 16.325 ( 1.493 0.000 -1.095) 1.851 16.680 ( -2.345 0.000 -1.127) 2.602 16.687 ( -1.531 0.000 -1.127) 1.900 19.255 ( 3.119 0.000 3.026) 4.345 19.527 ( 0.941 0.000 2.890) 3.039 25.502 ( -0.876 0.000 14.982) 15.007 27.019 ( -25.145 0.000 6.888) 26.071 29.367 ( 0.268 0.000 0.445) 0.520 29.783 ( -1.854 0.000 -0.026) 1.855 29.803 ( 0.267 0.000 -0.091) 0.282 29.858 ( -0.187 0.000 -0.336) 0.385 30.198 ( 29.817 0.000 -1.210) 29.841 31.573 ( 0.857 0.000 -1.013) 1.327 32.778 ( 10.173 0.000 0.498) 10.185 34.906 ( -3.671 0.000 -3.029) 4.759 ======================= Grid point 488 (93/105) ======================= q-point: ( 0.25 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 265 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.929 ( 19.859 0.000 -2.164) 19.976 3.000 ( 0.335 0.000 -1.909) 1.938 3.057 ( 45.471 0.000 -0.045) 45.471 3.127 ( -4.796 0.000 2.223) 5.286 3.692 ( -16.296 0.000 -4.531) 16.914 3.829 ( 29.138 0.000 -3.010) 29.293 4.467 ( 14.762 0.000 2.566) 14.984 5.450 ( 7.103 0.000 -0.828) 7.151 5.570 ( 3.669 0.000 5.906) 6.953 5.840 ( -3.201 0.000 0.452) 3.233 5.877 ( 28.392 0.000 -1.201) 28.417 7.039 ( 0.462 0.000 8.938) 8.950 7.672 ( -12.938 0.000 4.725) 13.774 8.061 ( -21.768 0.000 2.342) 21.894 8.512 ( 4.160 0.000 1.493) 4.420 8.844 ( 13.314 0.000 5.174) 14.284 8.896 ( -1.485 0.000 2.055) 2.536 8.961 ( 9.051 0.000 -3.292) 9.631 10.709 ( 11.266 0.000 -0.562) 11.280 11.258 ( -4.893 0.000 0.048) 4.893 11.353 ( -6.757 0.000 -2.106) 7.078 11.498 ( -5.966 0.000 1.979) 6.286 12.109 ( 6.096 0.000 1.178) 6.209 12.170 ( 4.817 0.000 -1.927) 5.188 12.209 ( 5.325 0.000 -0.990) 5.416 12.777 ( -6.999 0.000 -0.701) 7.034 16.281 ( -0.294 0.000 -1.143) 1.180 16.367 ( 2.785 0.000 -1.121) 3.002 16.611 ( -4.741 0.000 -1.183) 4.887 16.644 ( -2.834 0.000 -1.136) 3.053 19.338 ( 5.130 0.000 3.121) 6.005 19.548 ( 0.960 0.000 3.019) 3.168 25.496 ( 0.736 0.000 14.643) 14.662 26.492 ( -26.908 0.000 9.556) 28.554 29.383 ( 1.655 0.000 0.646) 1.776 29.730 ( -3.721 0.000 0.384) 3.741 29.811 ( 0.478 0.000 -0.128) 0.495 29.852 ( -0.364 0.000 -0.319) 0.484 30.802 ( 28.961 0.000 -1.835) 29.019 31.582 ( -0.262 0.000 -1.202) 1.231 33.088 ( 21.929 0.000 -0.838) 21.945 34.790 ( -8.732 0.000 -3.187) 9.296 ======================= Grid point 489 (94/105) ======================= q-point: ( 0.38 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 24.490 0.000 -3.011) 24.674 3.008 ( 0.518 0.000 -2.136) 2.197 3.053 ( -2.945 0.000 1.373) 3.249 3.319 ( -21.700 0.000 -4.774) 22.219 3.787 ( 29.987 0.000 1.089) 30.007 4.290 ( 13.510 0.000 -0.226) 13.512 4.663 ( 9.614 0.000 3.575) 10.257 5.346 ( -15.018 0.000 1.190) 15.065 5.768 ( 14.237 0.000 3.788) 14.732 5.928 ( 7.897 0.000 -2.497) 8.282 6.461 ( 31.117 0.000 0.266) 31.118 7.069 ( 3.204 0.000 7.726) 8.364 7.416 ( -13.103 0.000 5.128) 14.071 7.596 ( -26.257 0.000 1.799) 26.318 8.608 ( 5.609 0.000 1.703) 5.861 8.830 ( -4.871 0.000 1.935) 5.241 9.044 ( 7.818 0.000 4.192) 8.871 9.120 ( 5.596 0.000 -2.817) 6.265 10.941 ( 12.247 0.000 0.061) 12.247 11.201 ( -0.979 0.000 1.105) 1.476 11.256 ( -3.479 0.000 -2.136) 4.083 11.357 ( -8.628 0.000 1.424) 8.745 12.240 ( 2.546 0.000 -2.101) 3.301 12.252 ( 8.568 0.000 0.789) 8.605 12.274 ( 1.422 0.000 -1.799) 2.293 12.618 ( -9.215 0.000 -0.249) 9.218 16.301 ( 2.680 0.000 -1.210) 2.941 16.430 ( 3.674 0.000 -1.144) 3.848 16.502 ( -6.254 0.000 -1.272) 6.381 16.580 ( -3.706 0.000 -1.147) 3.880 19.440 ( 5.012 0.000 3.240) 5.968 19.554 ( -0.570 0.000 3.180) 3.231 25.550 ( 5.362 0.000 14.059) 15.047 26.031 ( -20.244 0.000 11.700) 23.382 29.436 ( 3.906 0.000 0.878) 4.004 29.640 ( -5.401 0.000 0.812) 5.462 29.821 ( 0.592 0.000 -0.180) 0.619 29.844 ( -0.512 0.000 -0.287) 0.586 31.243 ( 16.454 0.000 -1.344) 16.509 31.555 ( -2.747 0.000 -1.349) 3.061 33.596 ( 29.069 0.000 -2.524) 29.178 34.549 ( -16.656 0.000 -3.416) 17.002 ======================= Grid point 490 (95/105) ======================= q-point: (-0.50 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.844 ( -23.974 0.000 -3.262) 24.194 2.844 ( 23.974 0.000 -3.262) 24.194 3.031 ( -2.084 0.000 -1.384) 2.501 3.031 ( 2.084 0.000 -1.384) 2.501 4.227 ( -15.454 0.000 2.745) 15.696 4.227 ( 15.454 0.000 2.745) 15.696 4.991 ( -20.378 0.000 0.868) 20.396 4.991 ( 20.378 0.000 0.868) 20.396 5.975 ( -4.779 0.000 0.459) 4.801 5.975 ( 4.779 0.000 0.459) 4.801 7.053 ( -29.764 0.000 1.182) 29.787 7.053 ( 29.764 0.000 1.182) 29.787 7.190 ( -9.512 0.000 5.967) 11.229 7.190 ( 9.512 0.000 5.967) 11.229 8.722 ( -6.017 0.000 1.823) 6.287 8.722 ( 6.017 0.000 1.823) 6.287 9.148 ( -2.504 0.000 0.673) 2.593 9.148 ( 2.504 0.000 0.673) 2.593 11.167 ( -10.927 0.000 0.755) 10.953 11.167 ( 10.927 0.000 0.755) 10.953 11.209 ( -1.507 0.000 -0.297) 1.536 11.209 ( 1.507 0.000 -0.297) 1.536 12.274 ( -1.042 0.000 -2.187) 2.422 12.274 ( 1.042 0.000 -2.187) 2.422 12.432 ( -9.786 0.000 0.279) 9.790 12.432 ( 9.786 0.000 0.279) 9.790 16.384 ( -5.584 0.000 -1.282) 5.729 16.384 ( 5.584 0.000 -1.282) 5.729 16.505 ( -4.003 0.000 -1.153) 4.166 16.505 ( 4.003 0.000 -1.153) 4.166 19.519 ( -3.046 0.000 3.275) 4.473 19.519 ( 3.046 0.000 3.275) 4.473 25.717 ( -12.259 0.000 13.139) 17.970 25.717 ( 12.259 0.000 13.139) 17.970 29.531 ( -5.615 0.000 0.987) 5.701 29.531 ( 5.615 0.000 0.987) 5.701 29.833 ( -0.598 0.000 -0.238) 0.644 29.833 ( 0.598 0.000 -0.238) 0.644 31.463 ( -7.306 0.000 -1.198) 7.403 31.463 ( 7.306 0.000 -1.198) 7.403 34.139 ( -25.583 0.000 -3.383) 25.805 34.139 ( 25.583 0.000 -3.383) 25.805 ======================= Grid point 496 (96/105) ======================= q-point: ( 0.12 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 9.611 9.611 -2.496) 13.819 2.470 ( 38.141 38.141 0.210) 53.940 3.237 ( 11.081 11.081 -0.674) 15.686 3.239 ( 5.018 5.018 -0.746) 7.136 3.252 ( 4.862 4.862 -0.552) 6.898 4.059 ( 2.102 2.102 -2.959) 4.194 4.148 ( 9.069 9.069 -1.067) 12.870 5.422 ( 8.467 8.467 -0.194) 11.975 5.439 ( 6.581 6.581 -1.470) 9.422 5.545 ( 1.568 1.568 3.797) 4.397 5.934 ( -1.739 -1.739 3.115) 3.969 7.034 ( -0.308 -0.308 9.268) 9.278 7.808 ( -8.144 -8.144 4.182) 12.253 8.392 ( -7.562 -7.562 4.585) 11.636 8.581 ( 5.097 5.097 -1.434) 7.350 8.591 ( -2.580 -2.580 1.990) 4.157 8.601 ( 3.997 3.997 1.961) 5.983 9.074 ( 9.758 9.758 1.571) 13.890 10.569 ( 4.193 4.193 -0.962) 6.007 11.338 ( -3.396 -3.396 -2.271) 5.312 11.464 ( -4.501 -4.501 0.544) 6.389 11.525 ( -4.721 -4.721 1.105) 6.767 11.997 ( 0.216 0.216 1.282) 1.318 12.110 ( 4.413 4.413 -2.298) 6.651 12.188 ( 7.770 7.770 0.137) 10.989 12.855 ( -2.758 -2.758 -0.893) 4.001 16.238 ( -3.375 -3.375 -1.056) 4.889 16.385 ( 3.559 3.559 -1.154) 5.164 16.630 ( -3.795 -3.795 -1.043) 5.467 16.700 ( -0.094 -0.094 -1.210) 1.218 19.285 ( 2.948 2.948 3.035) 5.157 19.537 ( 0.964 0.964 2.920) 3.223 25.491 ( -0.932 -0.932 14.901) 14.959 26.800 ( -19.965 -19.965 8.066) 29.364 29.367 ( 0.213 0.213 0.549) 0.626 29.777 ( -0.836 -0.836 -0.187) 1.196 29.795 ( -0.659 -0.659 0.194) 0.952 29.893 ( 1.317 1.317 -0.415) 1.908 30.414 ( 21.332 21.332 -1.742) 30.218 31.581 ( 0.515 0.515 -1.038) 1.268 32.882 ( 10.947 10.947 0.057) 15.482 34.879 ( -2.893 -2.893 -3.069) 5.114 ======================= Grid point 497 (97/105) ======================= q-point: ( 0.25 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.005 ( 14.353 3.461 -3.697) 15.221 3.185 ( 13.545 20.347 2.302) 24.552 3.199 ( -1.681 15.853 -3.381) 16.297 3.393 ( 28.841 19.188 1.272) 34.664 3.555 ( 1.590 -4.592 -2.498) 5.464 4.076 ( 11.919 14.058 -3.651) 18.789 4.483 ( 16.678 5.225 2.587) 17.667 5.457 ( -2.490 -2.178 -0.059) 3.309 5.555 ( 4.964 -0.804 7.452) 8.989 5.751 ( 12.809 0.454 -3.843) 13.381 6.018 ( 15.589 7.685 0.770) 17.397 7.037 ( 0.749 0.071 8.775) 8.807 7.605 ( -12.262 -6.612 4.733) 14.713 8.080 ( -21.118 1.629 2.488) 21.326 8.568 ( 2.047 -9.799 3.534) 10.616 8.634 ( 2.459 0.611 -1.888) 3.160 8.876 ( 14.763 2.441 2.644) 15.195 9.219 ( 5.136 14.142 0.485) 15.054 10.684 ( 7.421 -2.247 -0.664) 7.782 11.279 ( -2.624 1.758 1.445) 3.474 11.357 ( -5.431 0.416 -2.605) 6.037 11.440 ( -3.859 -4.941 0.959) 6.343 12.034 ( 3.234 -3.816 0.861) 5.075 12.184 ( 2.643 0.814 -2.133) 3.493 12.331 ( 6.533 8.298 -0.481) 10.572 12.778 ( -5.179 -0.074 -0.613) 5.215 16.189 ( -1.328 -5.908 -1.025) 6.141 16.452 ( 3.369 5.413 -1.208) 6.490 16.536 ( -5.828 -5.525 -1.030) 8.097 16.682 ( -1.660 1.710 -1.274) 2.703 19.363 ( 4.890 2.538 3.088) 6.316 19.559 ( 1.036 1.066 3.012) 3.359 25.482 ( 0.502 -1.214 14.645) 14.704 26.363 ( -23.113 -12.237 10.257) 28.092 29.382 ( 1.573 0.040 0.706) 1.725 29.732 ( -3.746 0.360 0.360) 3.780 29.796 ( 0.684 -1.614 -0.033) 1.753 29.893 ( -0.869 2.970 -0.401) 3.121 30.883 ( 23.648 8.146 -2.063) 25.096 31.582 ( -0.674 -0.206 -1.196) 1.388 33.205 ( 22.165 11.973 -1.224) 25.222 34.784 ( -7.279 -0.669 -3.226) 7.990 ======================= Grid point 498 (98/105) ======================= q-point: ( 0.38 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( 21.748 -2.212 -4.604) 22.340 3.133 ( -7.784 5.144 -5.554) 10.858 3.242 ( 0.320 19.348 2.058) 19.460 3.362 ( -12.529 9.525 -0.151) 15.739 4.026 ( 27.548 22.195 1.815) 35.423 4.455 ( 19.119 12.055 -2.140) 22.703 4.655 ( 2.981 3.774 4.920) 6.880 5.279 ( -14.296 -6.304 0.419) 15.630 5.765 ( 14.311 -0.165 3.558) 14.747 5.946 ( 7.599 2.588 -2.375) 8.372 6.479 ( 27.897 1.317 0.822) 27.940 7.075 ( 3.837 1.034 7.317) 8.327 7.349 ( -14.136 -6.162 4.876) 16.173 7.634 ( -24.338 3.354 1.804) 24.635 8.619 ( 2.806 -7.831 3.284) 8.943 8.669 ( 0.902 -4.541 -1.448) 4.850 9.115 ( 9.427 4.979 3.113) 11.106 9.274 ( 0.608 13.884 -0.416) 13.903 10.844 ( 8.912 -7.872 -0.064) 11.891 11.183 ( -7.506 -5.034 2.225) 9.307 11.316 ( 1.080 7.442 -2.325) 7.871 11.385 ( -1.960 3.043 0.401) 3.642 12.108 ( 4.098 -6.731 -0.125) 7.881 12.206 ( -0.274 -3.058 -2.151) 3.749 12.439 ( 4.996 8.824 -0.709) 10.165 12.662 ( -6.478 3.733 -0.377) 7.486 16.198 ( 2.447 -7.321 -1.037) 7.788 16.410 ( -6.964 -6.908 -1.041) 9.864 16.517 ( 3.339 5.767 -1.293) 6.788 16.639 ( -2.710 3.471 -1.311) 4.595 19.460 ( 4.784 2.071 3.173) 6.103 19.567 ( -0.427 1.297 3.131) 3.416 25.528 ( 4.759 -2.010 14.171) 15.083 25.959 ( -18.002 -6.896 12.119) 22.771 29.433 ( 3.775 -0.274 0.886) 3.888 29.639 ( -5.675 -0.197 0.833) 5.739 29.816 ( 1.284 -0.539 -0.213) 1.409 29.870 ( -1.363 2.174 -0.349) 2.590 31.255 ( 14.473 1.334 -1.570) 14.619 31.548 ( -2.984 -0.794 -1.356) 3.372 33.701 ( 27.621 10.523 -2.713) 29.682 34.577 ( -14.699 2.707 -3.459) 15.341 ======================= Grid point 499 (99/105) ======================= q-point: (-0.50 0.12 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( -22.691 -4.075 -5.481) 23.696 2.803 ( 22.691 -4.075 -5.481) 23.696 3.252 ( -1.392 20.077 1.040) 20.152 3.252 ( 1.392 20.077 1.040) 20.152 4.431 ( -14.452 19.428 3.687) 24.493 4.431 ( 14.452 19.428 3.687) 24.493 4.942 ( -19.861 -3.956 -0.409) 20.255 4.942 ( 19.861 -3.956 -0.409) 20.255 5.979 ( -5.368 0.657 0.528) 5.434 5.979 ( 5.368 0.657 0.528) 5.434 7.004 ( -24.104 -4.667 2.725) 24.702 7.004 ( 24.104 -4.667 2.725) 24.702 7.229 ( -13.859 3.883 4.238) 15.004 7.229 ( 13.859 3.883 4.238) 15.004 8.663 ( -1.466 -6.550 1.048) 6.793 8.663 ( 1.466 -6.550 1.048) 6.793 9.242 ( -3.965 9.624 1.184) 10.476 9.242 ( 3.965 9.624 1.184) 10.476 11.020 ( -9.053 -9.025 0.735) 12.804 11.020 ( 9.053 -9.025 0.735) 12.804 11.351 ( -1.856 8.437 -0.354) 8.646 11.351 ( 1.856 8.437 -0.354) 8.646 12.177 ( -2.681 -6.533 -1.473) 7.214 12.177 ( 2.681 -6.533 -1.473) 7.214 12.540 ( -5.831 7.475 -0.470) 9.492 12.540 ( 5.831 7.475 -0.470) 9.492 16.281 ( -5.883 -7.606 -1.069) 9.675 16.281 ( 5.883 -7.606 -1.069) 9.675 16.581 ( -3.216 4.958 -1.313) 6.054 16.581 ( 3.216 4.958 -1.313) 6.054 19.536 ( -2.853 1.646 3.203) 4.594 19.536 ( 2.853 1.646 3.203) 4.594 25.678 ( -11.026 -3.722 13.383) 17.735 25.678 ( 11.026 -3.722 13.383) 17.735 29.526 ( -5.656 -0.483 0.986) 5.762 29.526 ( 5.656 -0.483 0.986) 5.762 29.843 ( -1.422 0.828 -0.296) 1.672 29.843 ( 1.422 0.828 -0.296) 1.672 31.456 ( -6.986 -0.711 -1.336) 7.148 31.456 ( 6.986 -0.711 -1.336) 7.148 34.207 ( -23.442 6.782 -3.452) 24.647 34.207 ( 23.442 6.782 -3.452) 24.647 ======================= Grid point 506 (100/105) ======================= q-point: ( 0.25 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 237 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( 7.654 7.654 -5.225) 12.019 3.319 ( -3.497 -3.497 -6.953) 8.533 3.523 ( 9.288 9.288 1.980) 13.284 3.593 ( 3.737 3.737 3.715) 6.460 3.957 ( 34.835 34.835 2.658) 49.336 4.256 ( 10.924 10.924 -5.132) 16.279 4.779 ( 19.720 19.720 4.059) 28.183 5.330 ( -8.335 -8.335 -1.078) 11.837 5.578 ( 3.921 3.921 6.103) 8.246 5.892 ( 10.961 10.961 -3.817) 15.964 6.182 ( 10.963 10.963 1.545) 15.581 7.054 ( 1.899 1.899 7.917) 8.360 7.433 ( -10.767 -10.767 4.757) 15.953 8.061 ( -9.107 -9.107 3.372) 13.313 8.296 ( -7.148 -7.148 -0.891) 10.148 8.687 ( -1.666 -1.666 -0.393) 2.389 9.035 ( 13.222 13.222 3.145) 18.961 9.454 ( 9.477 9.477 0.761) 13.424 10.647 ( -0.674 -0.674 -0.575) 1.114 11.231 ( -8.197 -8.197 3.835) 12.211 11.390 ( 4.215 4.215 -3.841) 7.091 11.409 ( 2.235 2.235 -0.338) 3.178 11.991 ( -0.669 -0.669 0.751) 1.208 12.184 ( -1.068 -1.068 -2.079) 2.570 12.480 ( 6.769 6.769 -0.757) 9.603 12.768 ( -1.128 -1.128 -0.514) 1.677 16.093 ( -3.595 -3.595 -0.904) 5.164 16.411 ( -7.318 -7.318 -0.918) 10.390 16.547 ( 4.253 4.253 -1.299) 6.153 16.700 ( 0.216 0.216 -1.366) 1.400 19.431 ( 4.259 4.259 3.044) 6.749 19.584 ( 1.313 1.313 3.009) 3.536 25.463 ( -0.282 -0.282 14.600) 14.605 26.078 ( -15.743 -15.743 11.709) 25.155 29.391 ( 1.053 1.053 0.791) 1.685 29.720 ( -3.386 -3.386 0.854) 4.865 29.771 ( 0.751 0.751 -0.356) 1.120 29.925 ( 0.062 0.062 -0.460) 0.468 31.087 ( 11.774 11.774 -2.160) 16.790 31.567 ( -1.447 -1.447 -1.283) 2.415 33.533 ( 21.155 21.155 -2.219) 30.000 34.752 ( -3.194 -3.194 -3.393) 5.649 ======================= Grid point 507 (101/105) ======================= q-point: ( 0.38 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 416 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( 18.878 3.217 -5.541) 19.936 3.144 ( -15.289 -0.522 -6.349) 16.563 3.567 ( -1.667 5.468 3.238) 6.570 3.606 ( 0.086 11.604 1.379) 11.687 4.484 ( 19.417 12.256 6.420) 23.842 4.631 ( 22.787 24.335 -5.987) 33.871 4.979 ( -0.789 15.449 10.868) 18.906 5.186 ( -6.734 4.749 -7.451) 11.109 5.766 ( 14.680 0.492 3.221) 15.038 6.047 ( 3.672 7.533 -1.297) 8.480 6.494 ( 20.439 0.428 1.921) 20.534 7.124 ( 6.076 4.315 5.826) 9.459 7.197 ( -13.633 -9.301 4.570) 17.124 7.715 ( -21.476 4.656 1.713) 22.042 8.332 ( 6.175 -16.509 -0.281) 17.628 8.605 ( -6.068 -6.949 -0.442) 9.236 9.296 ( 12.407 13.045 2.813) 18.221 9.557 ( 0.743 14.166 1.101) 14.228 10.686 ( 5.081 -7.687 0.037) 9.215 11.039 ( -10.775 -9.384 2.089) 14.440 11.473 ( 3.660 5.907 -0.436) 6.963 11.482 ( 4.142 9.022 -1.960) 10.119 12.004 ( 1.971 -4.123 0.036) 4.570 12.140 ( -3.412 -3.666 -1.896) 5.355 12.589 ( 4.672 6.495 -0.961) 8.058 12.730 ( -2.691 2.769 -0.622) 3.911 16.065 ( 0.964 -5.937 -0.854) 6.075 16.262 ( -7.712 -8.074 -0.886) 11.201 16.616 ( 3.008 4.326 -1.373) 5.445 16.692 ( -0.970 2.036 -1.420) 2.665 19.515 ( 4.123 3.440 3.044) 6.172 19.599 ( 0.047 1.849 3.032) 3.551 25.487 ( 3.091 -1.873 14.399) 14.846 25.795 ( -12.943 -9.245 13.033) 20.564 29.429 ( 3.032 -0.012 0.909) 3.166 29.622 ( -5.944 -1.970 0.999) 6.341 29.808 ( 2.467 0.069 -0.397) 2.500 29.903 ( -2.010 0.810 -0.470) 2.217 31.297 ( 9.299 2.954 -1.805) 9.923 31.523 ( -3.167 -1.760 -1.425) 3.894 33.974 ( 23.138 16.742 -3.244) 28.743 34.637 ( -9.323 2.834 -3.654) 10.407 ======================= Grid point 508 (102/105) ======================= q-point: (-0.50 0.25 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 261 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.761 ( -22.496 1.080 -5.500) 23.184 2.761 ( 22.496 1.080 -5.500) 23.184 3.578 ( -2.032 8.739 1.764) 9.144 3.578 ( 2.032 8.739 1.764) 9.144 4.788 ( -11.002 6.321 7.851) 14.921 4.788 ( 11.002 6.321 7.851) 14.921 5.017 ( -11.130 22.369 -5.112) 25.502 5.017 ( 11.130 22.369 -5.112) 25.502 6.010 ( -7.972 2.625 0.936) 8.445 6.010 ( 7.972 2.625 0.936) 8.445 6.889 ( -18.628 -6.910 3.640) 20.199 6.889 ( 18.628 -6.910 3.640) 20.199 7.333 ( -16.075 6.789 2.599) 17.642 7.333 ( 16.075 6.789 2.599) 17.642 8.470 ( -7.498 -12.880 -0.356) 14.908 8.470 ( 7.498 -12.880 -0.356) 14.908 9.489 ( -7.232 14.730 1.959) 16.526 9.489 ( 7.232 14.730 1.959) 16.526 10.835 ( -9.737 -9.937 0.975) 13.946 10.835 ( 9.737 -9.937 0.975) 13.946 11.520 ( -0.491 8.972 -0.825) 9.023 11.520 ( 0.491 8.972 -0.825) 9.023 12.064 ( -3.965 -5.055 -1.168) 6.530 12.064 ( 3.965 -5.055 -1.168) 6.530 12.668 ( -3.658 5.341 -0.869) 6.532 12.668 ( 3.658 5.341 -0.869) 6.532 16.130 ( -5.517 -7.624 -0.869) 9.451 16.130 ( 5.517 -7.624 -0.869) 9.451 16.664 ( -1.963 3.515 -1.422) 4.270 16.664 ( 1.963 3.515 -1.422) 4.270 19.579 ( -2.248 2.597 3.052) 4.595 19.579 ( 2.248 2.597 3.052) 4.595 25.592 ( -7.958 -4.697 13.918) 16.707 25.592 ( 7.958 -4.697 13.918) 16.707 29.510 ( -5.262 -1.202 1.023) 5.494 29.510 ( 5.262 -1.202 1.023) 5.494 29.857 ( -2.564 0.587 -0.456) 2.670 29.857 ( 2.564 0.587 -0.456) 2.670 31.440 ( -5.648 -0.802 -1.534) 5.907 31.440 ( 5.648 -0.802 -1.534) 5.907 34.377 ( -17.619 9.929 -3.723) 20.564 34.377 ( 17.619 9.929 -3.723) 20.564 ======================= Grid point 516 (103/105) ======================= q-point: ( 0.38 0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 236 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.522 ( 14.684 14.684 -5.314) 21.435 3.113 ( -5.561 -5.561 -6.146) 9.982 3.519 ( -4.435 -4.435 3.199) 7.040 3.674 ( -3.558 -3.558 1.834) 5.355 4.679 ( 10.674 10.674 2.790) 15.351 4.968 ( -4.442 -4.442 5.720) 8.496 5.188 ( 24.833 24.833 -1.232) 35.140 5.529 ( 13.013 13.013 -4.312) 18.901 5.823 ( 8.396 8.396 4.073) 12.552 6.167 ( 1.727 1.727 1.071) 2.666 6.544 ( 6.831 6.831 2.296) 9.929 6.993 ( -11.618 -11.618 4.226) 16.965 7.252 ( 9.106 9.106 3.356) 13.308 7.739 ( -6.713 -6.713 2.113) 9.726 8.090 ( -3.293 -3.293 -2.229) 5.164 8.419 ( -11.295 -11.295 -1.159) 16.015 9.561 ( 13.135 13.135 2.837) 18.791 9.769 ( 6.288 6.288 2.051) 9.126 10.583 ( -1.749 -1.749 0.313) 2.493 10.839 ( -10.827 -10.827 1.681) 15.403 11.597 ( 6.284 6.284 -0.804) 8.923 11.641 ( 6.514 6.514 -1.962) 9.418 11.949 ( -1.241 -1.241 0.020) 1.755 12.063 ( -4.350 -4.350 -1.583) 6.353 12.688 ( 3.827 3.827 -1.184) 5.541 12.759 ( 0.206 0.206 -0.932) 0.976 15.987 ( -1.757 -1.757 -0.760) 2.599 16.111 ( -7.146 -7.146 -0.798) 10.138 16.682 ( 2.530 2.530 -1.449) 3.860 16.718 ( 0.589 0.589 -1.490) 1.707 19.582 ( 3.129 3.129 2.960) 5.324 19.628 ( 0.883 0.883 2.960) 3.212 25.471 ( 0.528 0.528 14.531) 14.550 25.628 ( -7.549 -7.549 13.884) 17.514 29.439 ( 1.221 1.221 1.005) 1.998 29.559 ( -4.165 -4.165 1.154) 6.003 29.827 ( 1.747 1.747 -0.615) 2.546 29.898 ( -1.181 -1.181 -0.604) 1.775 31.363 ( 3.628 3.628 -1.712) 5.408 31.482 ( -2.438 -2.438 -1.500) 3.760 34.301 ( 15.914 15.914 -3.837) 22.830 34.656 ( -1.650 -1.650 -3.964) 4.600 ======================= Grid point 517 (104/105) ======================= q-point: (-0.50 0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.860 ( -18.176 8.488 -5.072) 20.691 2.860 ( 18.176 8.488 -5.072) 20.691 3.553 ( -6.586 -8.686 1.997) 11.082 3.553 ( 6.586 -8.686 1.997) 11.082 4.857 ( -7.346 3.480 3.811) 8.977 4.857 ( 7.346 3.480 3.811) 8.977 5.527 ( -9.763 23.696 -1.546) 25.675 5.527 ( 9.763 23.696 -1.546) 25.675 6.066 ( -11.278 2.236 2.638) 11.796 6.066 ( 11.278 2.236 2.638) 11.796 6.753 ( -12.801 -6.516 3.231) 14.723 6.753 ( 12.801 -6.516 3.231) 14.723 7.485 ( -14.687 8.543 1.561) 17.062 7.485 ( 14.687 8.543 1.561) 17.062 8.201 ( -10.454 -13.736 -1.666) 17.342 8.201 ( 10.454 -13.736 -1.666) 17.342 9.762 ( -6.586 12.251 2.632) 14.156 9.762 ( 6.586 12.251 2.632) 14.156 10.648 ( -7.859 -8.814 0.963) 11.848 10.648 ( 7.859 -8.814 0.963) 11.848 11.687 ( -2.066 7.839 -1.293) 8.209 11.687 ( 2.066 7.839 -1.293) 8.209 11.977 ( -3.922 -4.111 -0.879) 5.749 11.977 ( 3.922 -4.111 -0.879) 5.749 12.742 ( -1.883 2.376 -1.176) 3.251 12.742 ( 1.883 2.376 -1.176) 3.251 16.004 ( -3.491 -4.925 -0.758) 6.084 16.004 ( 3.491 -4.925 -0.758) 6.084 16.715 ( -0.886 1.762 -1.501) 2.478 16.715 ( 0.886 1.762 -1.501) 2.478 19.626 ( -1.247 1.979 2.938) 3.756 19.626 ( 1.247 1.979 2.938) 3.756 25.515 ( -4.091 -2.982 14.392) 15.257 25.515 ( 4.091 -2.982 14.392) 15.257 29.483 ( -3.325 -1.426 1.134) 3.791 29.483 ( 3.325 -1.426 1.134) 3.791 29.865 ( -2.015 0.257 -0.686) 2.144 29.865 ( 2.015 0.257 -0.686) 2.144 31.429 ( -3.108 -0.322 -1.563) 3.494 31.429 ( 3.108 -0.322 -1.563) 3.494 34.552 ( -9.386 7.167 -4.106) 12.503 34.552 ( 9.386 7.167 -4.106) 12.503 ======================= Grid point 530 (105/105) ======================= q-point: (-0.50 -0.50 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.67e-09 3.67e-09 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( 0.000 0.000 -5.501) 5.501 2.989 ( 0.000 0.000 -5.501) 5.501 3.412 ( -0.000 -0.000 2.598) 2.598 3.412 ( 0.000 0.000 2.598) 2.598 4.897 ( 0.000 0.000 3.484) 3.484 4.897 ( 0.000 0.000 3.484) 3.484 5.792 ( 0.000 0.000 -3.031) 3.031 5.792 ( 0.000 0.000 -3.031) 3.031 6.076 ( -0.000 -0.000 5.900) 5.900 6.076 ( 0.000 0.000 5.900) 5.900 6.679 ( 0.000 0.000 2.407) 2.407 6.679 ( 0.000 0.000 2.407) 2.407 7.600 ( 0.000 0.000 1.444) 1.444 7.600 ( 0.000 0.000 1.444) 1.444 8.032 ( 0.000 0.000 -2.574) 2.574 8.032 ( 0.000 0.000 -2.574) 2.574 9.898 ( -0.000 -0.000 3.071) 3.071 9.898 ( 0.000 0.000 3.071) 3.071 10.546 ( 0.000 0.000 0.762) 0.762 10.546 ( 0.000 0.000 0.762) 0.762 11.783 ( 0.000 0.000 -1.830) 1.830 11.783 ( 0.000 0.000 -1.830) 1.830 11.920 ( 0.000 0.000 -0.410) 0.410 11.920 ( 0.000 0.000 -0.410) 0.410 12.764 ( 0.000 0.000 -1.304) 1.304 12.764 ( 0.000 0.000 -1.304) 1.304 15.954 ( 0.000 0.000 -0.728) 0.728 15.954 ( 0.000 0.000 -0.728) 0.728 16.732 ( 0.000 0.000 -1.536) 1.536 16.732 ( 0.000 0.000 -1.536) 1.536 19.646 ( 0.000 0.000 2.901) 2.901 19.646 ( 0.000 0.000 2.901) 2.901 25.485 ( 0.000 0.000 14.574) 14.574 25.485 ( 0.000 0.000 14.574) 14.574 29.467 ( 0.000 0.000 1.206) 1.206 29.467 ( 0.000 0.000 1.206) 1.206 29.868 ( 0.000 0.000 -0.807) 0.807 29.868 ( 0.000 0.000 -0.807) 0.807 31.426 ( 0.000 0.000 -1.533) 1.533 31.426 ( 0.000 0.000 -1.533) 1.533 34.625 ( 0.000 0.000 -4.290) 4.290 34.625 ( 0.000 0.000 -4.290) 4.290 =================== 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 3/34944 10.0 4012.791 4012.791 2094.575 -0.000 -0.000 0.000 3/34944 20.0 1042.194 1042.194 460.416 -0.000 -0.000 0.000 3/34944 30.0 465.195 465.195 200.635 -0.000 -0.000 0.000 3/34944 40.0 263.487 263.487 118.832 -0.000 -0.000 0.000 3/34944 50.0 173.410 173.410 81.985 -0.000 -0.000 0.000 3/34944 60.0 125.474 125.474 61.794 -0.000 -0.000 0.000 3/34944 70.0 96.746 96.746 49.277 -0.000 -0.000 0.000 3/34944 80.0 78.017 78.017 40.844 -0.000 -0.000 0.000 3/34944 90.0 65.022 65.022 34.817 -0.000 -0.000 0.000 3/34944 100.0 55.567 55.567 30.318 -0.000 -0.000 0.000 3/34944 110.0 48.426 48.426 26.849 -0.000 -0.000 0.000 3/34944 120.0 42.867 42.867 24.104 -0.000 -0.000 0.000 3/34944 130.0 38.431 38.431 21.887 -0.000 -0.000 0.000 3/34944 140.0 34.817 34.817 20.066 -0.000 -0.000 0.000 3/34944 150.0 31.822 31.822 18.549 -0.000 -0.000 0.000 3/34944 160.0 29.301 29.301 17.270 -0.000 -0.000 0.000 3/34944 170.0 27.152 27.152 16.178 -0.000 -0.000 0.000 3/34944 180.0 25.300 25.300 15.237 -0.000 -0.000 0.000 3/34944 190.0 23.687 23.687 14.419 -0.000 -0.000 0.000 3/34944 200.0 22.271 22.271 13.702 -0.000 -0.000 0.000 3/34944 210.0 21.018 21.018 13.067 -0.000 -0.000 0.000 3/34944 220.0 19.901 19.901 12.501 -0.000 -0.000 0.000 3/34944 230.0 18.900 18.900 11.994 -0.000 -0.000 0.000 3/34944 240.0 17.998 17.998 11.535 -0.000 -0.000 0.000 3/34944 250.0 17.180 17.180 11.119 -0.000 -0.000 0.000 3/34944 260.0 16.435 16.435 10.738 -0.000 -0.000 0.000 3/34944 270.0 15.754 15.754 10.388 -0.000 -0.000 0.000 3/34944 280.0 15.129 15.129 10.064 -0.000 -0.000 0.000 3/34944 290.0 14.554 14.554 9.765 -0.000 -0.000 0.000 3/34944 300.0 14.022 14.022 9.485 -0.000 -0.000 0.000 3/34944 310.0 13.529 13.529 9.225 -0.000 -0.000 0.000 3/34944 320.0 13.071 13.071 8.980 -0.000 -0.000 0.000 3/34944 330.0 12.643 12.643 8.750 -0.000 -0.000 0.000 3/34944 340.0 12.244 12.244 8.533 -0.000 -0.000 0.000 3/34944 350.0 11.870 11.870 8.327 -0.000 -0.000 0.000 3/34944 360.0 11.520 11.520 8.133 -0.000 -0.000 0.000 3/34944 370.0 11.190 11.190 7.948 -0.000 -0.000 0.000 3/34944 380.0 10.879 10.879 7.772 -0.000 -0.000 0.000 3/34944 390.0 10.585 10.585 7.604 -0.000 -0.000 0.000 3/34944 400.0 10.307 10.307 7.444 -0.000 -0.000 0.000 3/34944 410.0 10.044 10.044 7.290 -0.000 -0.000 0.000 3/34944 420.0 9.795 9.795 7.144 -0.000 -0.000 0.000 3/34944 430.0 9.558 9.558 7.003 -0.000 -0.000 0.000 3/34944 440.0 9.333 9.333 6.868 -0.000 -0.000 0.000 3/34944 450.0 9.118 9.118 6.738 -0.000 -0.000 0.000 3/34944 460.0 8.913 8.913 6.613 -0.000 -0.000 0.000 3/34944 470.0 8.717 8.717 6.492 -0.000 -0.000 0.000 3/34944 480.0 8.530 8.530 6.376 -0.000 -0.000 0.000 3/34944 490.0 8.352 8.352 6.264 -0.000 -0.000 0.000 3/34944 500.0 8.180 8.180 6.156 -0.000 -0.000 0.000 3/34944 510.0 8.016 8.016 6.052 -0.000 -0.000 0.000 3/34944 520.0 7.858 7.858 5.951 -0.000 -0.000 0.000 3/34944 530.0 7.707 7.707 5.853 -0.000 -0.000 0.000 3/34944 540.0 7.561 7.561 5.759 -0.000 -0.000 0.000 3/34944 550.0 7.421 7.421 5.667 -0.000 -0.000 0.000 3/34944 560.0 7.286 7.286 5.578 -0.000 -0.000 0.000 3/34944 570.0 7.156 7.156 5.492 -0.000 -0.000 0.000 3/34944 580.0 7.031 7.031 5.409 -0.000 -0.000 0.000 3/34944 590.0 6.910 6.910 5.327 -0.000 -0.000 0.000 3/34944 600.0 6.793 6.793 5.249 -0.000 -0.000 0.000 3/34944 610.0 6.681 6.681 5.172 -0.000 -0.000 0.000 3/34944 620.0 6.571 6.571 5.098 -0.000 -0.000 0.000 3/34944 630.0 6.466 6.466 5.026 -0.000 -0.000 0.000 3/34944 640.0 6.364 6.364 4.955 -0.000 -0.000 0.000 3/34944 650.0 6.265 6.265 4.887 -0.000 -0.000 0.000 3/34944 660.0 6.169 6.169 4.820 -0.000 -0.000 0.000 3/34944 670.0 6.076 6.076 4.755 -0.000 -0.000 0.000 3/34944 680.0 5.986 5.986 4.692 -0.000 -0.000 0.000 3/34944 690.0 5.898 5.898 4.631 -0.000 -0.000 0.000 3/34944 700.0 5.814 5.814 4.571 -0.000 -0.000 0.000 3/34944 710.0 5.731 5.731 4.512 -0.000 -0.000 0.000 3/34944 720.0 5.651 5.651 4.455 -0.000 -0.000 0.000 3/34944 730.0 5.573 5.573 4.399 -0.000 -0.000 0.000 3/34944 740.0 5.497 5.497 4.345 -0.000 -0.000 0.000 3/34944 750.0 5.423 5.423 4.292 -0.000 -0.000 0.000 3/34944 760.0 5.352 5.352 4.240 -0.000 -0.000 0.000 3/34944 770.0 5.282 5.282 4.189 -0.000 -0.000 0.000 3/34944 780.0 5.214 5.214 4.140 -0.000 -0.000 0.000 3/34944 790.0 5.148 5.148 4.092 -0.000 -0.000 0.000 3/34944 800.0 5.083 5.083 4.044 -0.000 -0.000 0.000 3/34944 810.0 5.020 5.020 3.998 -0.000 -0.000 0.000 3/34944 820.0 4.958 4.958 3.953 -0.000 -0.000 0.000 3/34944 830.0 4.898 4.898 3.909 -0.000 -0.000 0.000 3/34944 840.0 4.840 4.840 3.866 -0.000 -0.000 0.000 3/34944 850.0 4.783 4.783 3.823 -0.000 -0.000 0.000 3/34944 860.0 4.727 4.727 3.782 -0.000 -0.000 0.000 3/34944 870.0 4.673 4.673 3.741 -0.000 -0.000 0.000 3/34944 880.0 4.619 4.619 3.702 -0.000 -0.000 0.000 3/34944 890.0 4.567 4.567 3.663 -0.000 -0.000 0.000 3/34944 900.0 4.516 4.516 3.625 -0.000 -0.000 0.000 3/34944 910.0 4.467 4.467 3.587 -0.000 -0.000 0.000 3/34944 920.0 4.418 4.418 3.551 -0.000 -0.000 0.000 3/34944 930.0 4.370 4.370 3.515 -0.000 -0.000 0.000 3/34944 940.0 4.324 4.324 3.479 -0.000 -0.000 0.000 3/34944 950.0 4.278 4.278 3.445 -0.000 -0.000 0.000 3/34944 960.0 4.234 4.234 3.411 -0.000 -0.000 0.000 3/34944 970.0 4.190 4.190 3.378 -0.000 -0.000 0.000 3/34944 980.0 4.147 4.147 3.345 -0.000 -0.000 0.000 3/34944 990.0 4.105 4.105 3.313 -0.000 -0.000 0.000 3/34944 1000.0 4.064 4.064 3.282 -0.000 -0.000 0.000 3/34944 Thermal conductivity related properties were written into "kappa-m8813.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:46:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|