----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:54:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.903167000000000 -3.671846689999999 0.000000000000000 b 4.903167000000000 3.671846689999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.673200610000001 Atomic positions (fractional): *1 P 0.26729172927399 0.73270827072601 0.75000000000000 30.974 2 P 0.73270827072601 0.26729172927399 0.25000000000000 30.974 *3 K 0.02431582246238 0.31339467112448 0.75000000000000 39.098 4 K 0.68660532887552 0.97568417753762 0.75000000000000 39.098 5 K 0.97568417753762 0.68660532887552 0.25000000000000 39.098 6 K 0.31339467112448 0.02431582246238 0.25000000000000 39.098 *7 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 8 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.806334000000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.343693379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.673200610000001 Atomic positions (fractional): *1 P 0.50000000000000 0.23270827072601 0.75000000000000 30.974 > 1 2 P 0.50000000000000 0.76729172927399 0.25000000000000 30.974 > 2 3 P 0.00000000000000 0.73270827072601 0.75000000000000 30.974 > 1 4 P 0.00000000000000 0.26729172927399 0.25000000000000 30.974 > 2 *5 K 0.16885524679343 0.14453942433105 0.75000000000000 39.098 > 3 6 K 0.83114475320657 0.14453942433105 0.75000000000000 39.098 > 4 7 K 0.83114475320657 0.85546057566895 0.25000000000000 39.098 > 5 8 K 0.16885524679343 0.85546057566895 0.25000000000000 39.098 > 6 9 K 0.66885524679343 0.64453942433105 0.75000000000000 39.098 > 3 10 K 0.33114475320657 0.64453942433105 0.75000000000000 39.098 > 4 11 K 0.33114475320657 0.35546057566895 0.25000000000000 39.098 > 5 12 K 0.66885524679343 0.35546057566895 0.25000000000000 39.098 > 6 *13 Cu 0.50000000000000 0.00000000000000 0.50000000000000 63.546 > 7 14 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 8 15 Cu 0.00000000000000 0.50000000000000 0.50000000000000 63.546 > 7 16 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.612667999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.687386759999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.346401220000002 Atomic positions (fractional): *1 P 0.25000000000000 0.11635413536301 0.37500000000000 30.974 > 1 2 P 0.75000000000000 0.11635413536301 0.37500000000000 30.974 > 1 3 P 0.25000000000000 0.61635413536301 0.37500000000000 30.974 > 1 4 P 0.75000000000000 0.61635413536301 0.37500000000000 30.974 > 1 5 P 0.25000000000000 0.11635413536301 0.87500000000000 30.974 > 1 6 P 0.75000000000000 0.11635413536301 0.87500000000000 30.974 > 1 7 P 0.25000000000000 0.61635413536301 0.87500000000000 30.974 > 1 8 P 0.75000000000000 0.61635413536301 0.87500000000000 30.974 > 1 9 P 0.25000000000000 0.38364586463699 0.12500000000000 30.974 > 2 10 P 0.75000000000000 0.38364586463699 0.12500000000000 30.974 > 2 11 P 0.25000000000000 0.88364586463699 0.12500000000000 30.974 > 2 12 P 0.75000000000000 0.88364586463699 0.12500000000000 30.974 > 2 13 P 0.25000000000000 0.38364586463699 0.62500000000000 30.974 > 2 14 P 0.75000000000000 0.38364586463699 0.62500000000000 30.974 > 2 15 P 0.25000000000000 0.88364586463699 0.62500000000000 30.974 > 2 16 P 0.75000000000000 0.88364586463699 0.62500000000000 30.974 > 2 17 P 0.00000000000000 0.36635413536301 0.37500000000000 30.974 > 1 18 P 0.50000000000000 0.36635413536301 0.37500000000000 30.974 > 1 19 P 0.00000000000000 0.86635413536301 0.37500000000000 30.974 > 1 20 P 0.50000000000000 0.86635413536301 0.37500000000000 30.974 > 1 21 P 0.00000000000000 0.36635413536301 0.87500000000000 30.974 > 1 22 P 0.50000000000000 0.36635413536301 0.87500000000000 30.974 > 1 23 P 0.00000000000000 0.86635413536301 0.87500000000000 30.974 > 1 24 P 0.50000000000000 0.86635413536301 0.87500000000000 30.974 > 1 25 P 0.00000000000000 0.13364586463699 0.12500000000000 30.974 > 2 26 P 0.50000000000000 0.13364586463699 0.12500000000000 30.974 > 2 27 P 0.00000000000000 0.63364586463699 0.12500000000000 30.974 > 2 28 P 0.50000000000000 0.63364586463699 0.12500000000000 30.974 > 2 29 P 0.00000000000000 0.13364586463699 0.62500000000000 30.974 > 2 30 P 0.50000000000000 0.13364586463699 0.62500000000000 30.974 > 2 31 P 0.00000000000000 0.63364586463699 0.62500000000000 30.974 > 2 32 P 0.50000000000000 0.63364586463699 0.62500000000000 30.974 > 2 *33 K 0.08442762339672 0.07226971216553 0.37500000000000 39.098 > 3 34 K 0.58442762339672 0.07226971216553 0.37500000000000 39.098 > 3 35 K 0.08442762339672 0.57226971216553 0.37500000000000 39.098 > 3 36 K 0.58442762339672 0.57226971216553 0.37500000000000 39.098 > 3 37 K 0.08442762339672 0.07226971216553 0.87500000000000 39.098 > 3 38 K 0.58442762339672 0.07226971216553 0.87500000000000 39.098 > 3 39 K 0.08442762339672 0.57226971216553 0.87500000000000 39.098 > 3 40 K 0.58442762339672 0.57226971216553 0.87500000000000 39.098 > 3 41 K 0.41557237660328 0.07226971216553 0.37500000000000 39.098 > 4 42 K 0.91557237660328 0.07226971216553 0.37500000000000 39.098 > 4 43 K 0.41557237660328 0.57226971216553 0.37500000000000 39.098 > 4 44 K 0.91557237660328 0.57226971216553 0.37500000000000 39.098 > 4 45 K 0.41557237660328 0.07226971216553 0.87500000000000 39.098 > 4 46 K 0.91557237660328 0.07226971216553 0.87500000000000 39.098 > 4 47 K 0.41557237660328 0.57226971216553 0.87500000000000 39.098 > 4 48 K 0.91557237660328 0.57226971216553 0.87500000000000 39.098 > 4 49 K 0.41557237660328 0.42773028783447 0.12500000000000 39.098 > 5 50 K 0.91557237660328 0.42773028783447 0.12500000000000 39.098 > 5 51 K 0.41557237660328 0.92773028783447 0.12500000000000 39.098 > 5 52 K 0.91557237660328 0.92773028783447 0.12500000000000 39.098 > 5 53 K 0.41557237660328 0.42773028783447 0.62500000000000 39.098 > 5 54 K 0.91557237660328 0.42773028783447 0.62500000000000 39.098 > 5 55 K 0.41557237660328 0.92773028783447 0.62500000000000 39.098 > 5 56 K 0.91557237660328 0.92773028783447 0.62500000000000 39.098 > 5 57 K 0.08442762339672 0.42773028783447 0.12500000000000 39.098 > 6 58 K 0.58442762339672 0.42773028783447 0.12500000000000 39.098 > 6 59 K 0.08442762339672 0.92773028783447 0.12500000000000 39.098 > 6 60 K 0.58442762339672 0.92773028783447 0.12500000000000 39.098 > 6 61 K 0.08442762339672 0.42773028783447 0.62500000000000 39.098 > 6 62 K 0.58442762339672 0.42773028783447 0.62500000000000 39.098 > 6 63 K 0.08442762339672 0.92773028783447 0.62500000000000 39.098 > 6 64 K 0.58442762339672 0.92773028783447 0.62500000000000 39.098 > 6 65 K 0.33442762339672 0.32226971216553 0.37500000000000 39.098 > 3 66 K 0.83442762339672 0.32226971216553 0.37500000000000 39.098 > 3 67 K 0.33442762339672 0.82226971216553 0.37500000000000 39.098 > 3 68 K 0.83442762339672 0.82226971216553 0.37500000000000 39.098 > 3 69 K 0.33442762339672 0.32226971216553 0.87500000000000 39.098 > 3 70 K 0.83442762339672 0.32226971216553 0.87500000000000 39.098 > 3 71 K 0.33442762339672 0.82226971216553 0.87500000000000 39.098 > 3 72 K 0.83442762339672 0.82226971216553 0.87500000000000 39.098 > 3 73 K 0.16557237660328 0.32226971216553 0.37500000000000 39.098 > 4 74 K 0.66557237660328 0.32226971216553 0.37500000000000 39.098 > 4 75 K 0.16557237660328 0.82226971216553 0.37500000000000 39.098 > 4 76 K 0.66557237660328 0.82226971216553 0.37500000000000 39.098 > 4 77 K 0.16557237660328 0.32226971216553 0.87500000000000 39.098 > 4 78 K 0.66557237660328 0.32226971216553 0.87500000000000 39.098 > 4 79 K 0.16557237660328 0.82226971216553 0.87500000000000 39.098 > 4 80 K 0.66557237660328 0.82226971216553 0.87500000000000 39.098 > 4 81 K 0.16557237660328 0.17773028783447 0.12500000000000 39.098 > 5 82 K 0.66557237660328 0.17773028783447 0.12500000000000 39.098 > 5 83 K 0.16557237660328 0.67773028783447 0.12500000000000 39.098 > 5 84 K 0.66557237660328 0.67773028783447 0.12500000000000 39.098 > 5 85 K 0.16557237660328 0.17773028783447 0.62500000000000 39.098 > 5 86 K 0.66557237660328 0.17773028783447 0.62500000000000 39.098 > 5 87 K 0.16557237660328 0.67773028783447 0.62500000000000 39.098 > 5 88 K 0.66557237660328 0.67773028783447 0.62500000000000 39.098 > 5 89 K 0.33442762339672 0.17773028783447 0.12500000000000 39.098 > 6 90 K 0.83442762339672 0.17773028783447 0.12500000000000 39.098 > 6 91 K 0.33442762339672 0.67773028783447 0.12500000000000 39.098 > 6 92 K 0.83442762339672 0.67773028783447 0.12500000000000 39.098 > 6 93 K 0.33442762339672 0.17773028783447 0.62500000000000 39.098 > 6 94 K 0.83442762339672 0.17773028783447 0.62500000000000 39.098 > 6 95 K 0.33442762339672 0.67773028783447 0.62500000000000 39.098 > 6 96 K 0.83442762339672 0.67773028783447 0.62500000000000 39.098 > 6 *97 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 7 98 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 7 99 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 7 100 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 7 101 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 7 102 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 7 103 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 7 104 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 7 105 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 8 106 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 8 107 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 8 108 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 8 109 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 8 110 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 8 111 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 8 112 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 8 113 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 7 114 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 7 115 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 7 116 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 7 117 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 7 118 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 7 119 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 7 120 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 7 121 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 8 122 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 8 123 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 8 124 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 8 125 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 8 126 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 8 127 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 8 128 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0704331 0.0000000 0.0000000 0.0000000 6.2924251 0.0000000 0.0000000 0.0000000 8.5875619 -------------------------- Born effective charges -------------------------- 1 P -1.4860019 0.0000000 0.0000000 0.0000000 -2.4079092 0.0000000 0.0000000 0.0000000 -2.3657937 2 P -1.4860019 0.0000000 0.0000000 0.0000000 -2.4079092 0.0000000 0.0000000 0.0000000 -2.3657937 3 K 1.1455216 -0.1210326 0.0000000 -0.2491259 1.1052207 0.0000000 0.0000000 0.0000000 1.0134957 4 K 1.1455216 0.1210326 0.0000000 0.2491259 1.1052207 0.0000000 0.0000000 0.0000000 1.0134957 5 K 1.1455216 -0.1210326 0.0000000 -0.2491259 1.1052207 0.0000000 0.0000000 0.0000000 1.0134957 6 K 1.1455216 0.1210326 0.0000000 0.2491259 1.1052207 0.0000000 0.0000000 0.0000000 1.0134957 7 Cu -0.8050412 0.0000000 0.0000000 0.0000000 0.1974678 0.7503834 0.0000000 1.3576549 0.3388023 8 Cu -0.8050412 0.0000000 0.0000000 0.0000000 0.1974678 -0.7503834 0.0000000 -1.3576549 0.3388023 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 0.737 Solver_block: 160 / 160 - Time: 0.476 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.288 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 697 Number of blocks in projector: 697 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 146 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 121 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 110 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 78 Use standard eigh solver. Tree of FC basis block matrices: - (697, 684), data: False |-- (78, 78), data: True |-- (110, 108), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (121, 118), data: True |-- (146, 144), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:54:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.903167000000000 -3.671846689999999 0.000000000000000 b 4.903167000000000 3.671846689999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.673200610000001 Atomic positions (fractional): 1 P 0.26729172927399 0.73270827072601 0.75000000000000 30.974 2 P 0.73270827072601 0.26729172927399 0.25000000000000 30.974 3 K 0.02431582246238 0.31339467112448 0.75000000000000 39.098 4 K 0.68660532887552 0.97568417753762 0.75000000000000 39.098 5 K 0.97568417753762 0.68660532887552 0.25000000000000 39.098 6 K 0.31339467112448 0.02431582246238 0.25000000000000 39.098 7 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 8 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.612667999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.687386759999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.346401220000002 Atomic positions (fractional): 1 P 0.25000000000000 0.11635413536301 0.37500000000000 30.974 > 1 2 P 0.75000000000000 0.11635413536301 0.37500000000000 30.974 > 1 3 P 0.25000000000000 0.61635413536301 0.37500000000000 30.974 > 1 4 P 0.75000000000000 0.61635413536301 0.37500000000000 30.974 > 1 5 P 0.25000000000000 0.11635413536301 0.87500000000000 30.974 > 1 6 P 0.75000000000000 0.11635413536301 0.87500000000000 30.974 > 1 7 P 0.25000000000000 0.61635413536301 0.87500000000000 30.974 > 1 8 P 0.75000000000000 0.61635413536301 0.87500000000000 30.974 > 1 9 P 0.25000000000000 0.38364586463699 0.12500000000000 30.974 > 9 10 P 0.75000000000000 0.38364586463699 0.12500000000000 30.974 > 9 11 P 0.25000000000000 0.88364586463699 0.12500000000000 30.974 > 9 12 P 0.75000000000000 0.88364586463699 0.12500000000000 30.974 > 9 13 P 0.25000000000000 0.38364586463699 0.62500000000000 30.974 > 9 14 P 0.75000000000000 0.38364586463699 0.62500000000000 30.974 > 9 15 P 0.25000000000000 0.88364586463699 0.62500000000000 30.974 > 9 16 P 0.75000000000000 0.88364586463699 0.62500000000000 30.974 > 9 17 P 0.00000000000000 0.36635413536301 0.37500000000000 30.974 > 1 18 P 0.50000000000000 0.36635413536301 0.37500000000000 30.974 > 1 19 P 0.00000000000000 0.86635413536301 0.37500000000000 30.974 > 1 20 P 0.50000000000000 0.86635413536301 0.37500000000000 30.974 > 1 21 P 0.00000000000000 0.36635413536301 0.87500000000000 30.974 > 1 22 P 0.50000000000000 0.36635413536301 0.87500000000000 30.974 > 1 23 P 0.00000000000000 0.86635413536301 0.87500000000000 30.974 > 1 24 P 0.50000000000000 0.86635413536301 0.87500000000000 30.974 > 1 25 P 0.00000000000000 0.13364586463699 0.12500000000000 30.974 > 9 26 P 0.50000000000000 0.13364586463699 0.12500000000000 30.974 > 9 27 P 0.00000000000000 0.63364586463699 0.12500000000000 30.974 > 9 28 P 0.50000000000000 0.63364586463699 0.12500000000000 30.974 > 9 29 P 0.00000000000000 0.13364586463699 0.62500000000000 30.974 > 9 30 P 0.50000000000000 0.13364586463699 0.62500000000000 30.974 > 9 31 P 0.00000000000000 0.63364586463699 0.62500000000000 30.974 > 9 32 P 0.50000000000000 0.63364586463699 0.62500000000000 30.974 > 9 33 K 0.08442762339672 0.07226971216553 0.37500000000000 39.098 > 33 34 K 0.58442762339672 0.07226971216553 0.37500000000000 39.098 > 33 35 K 0.08442762339672 0.57226971216553 0.37500000000000 39.098 > 33 36 K 0.58442762339672 0.57226971216553 0.37500000000000 39.098 > 33 37 K 0.08442762339672 0.07226971216553 0.87500000000000 39.098 > 33 38 K 0.58442762339672 0.07226971216553 0.87500000000000 39.098 > 33 39 K 0.08442762339672 0.57226971216553 0.87500000000000 39.098 > 33 40 K 0.58442762339672 0.57226971216553 0.87500000000000 39.098 > 33 41 K 0.41557237660328 0.07226971216553 0.37500000000000 39.098 > 41 42 K 0.91557237660328 0.07226971216553 0.37500000000000 39.098 > 41 43 K 0.41557237660328 0.57226971216553 0.37500000000000 39.098 > 41 44 K 0.91557237660328 0.57226971216553 0.37500000000000 39.098 > 41 45 K 0.41557237660328 0.07226971216553 0.87500000000000 39.098 > 41 46 K 0.91557237660328 0.07226971216553 0.87500000000000 39.098 > 41 47 K 0.41557237660328 0.57226971216553 0.87500000000000 39.098 > 41 48 K 0.91557237660328 0.57226971216553 0.87500000000000 39.098 > 41 49 K 0.41557237660328 0.42773028783447 0.12500000000000 39.098 > 49 50 K 0.91557237660328 0.42773028783447 0.12500000000000 39.098 > 49 51 K 0.41557237660328 0.92773028783447 0.12500000000000 39.098 > 49 52 K 0.91557237660328 0.92773028783447 0.12500000000000 39.098 > 49 53 K 0.41557237660328 0.42773028783447 0.62500000000000 39.098 > 49 54 K 0.91557237660328 0.42773028783447 0.62500000000000 39.098 > 49 55 K 0.41557237660328 0.92773028783447 0.62500000000000 39.098 > 49 56 K 0.91557237660328 0.92773028783447 0.62500000000000 39.098 > 49 57 K 0.08442762339672 0.42773028783447 0.12500000000000 39.098 > 57 58 K 0.58442762339672 0.42773028783447 0.12500000000000 39.098 > 57 59 K 0.08442762339672 0.92773028783447 0.12500000000000 39.098 > 57 60 K 0.58442762339672 0.92773028783447 0.12500000000000 39.098 > 57 61 K 0.08442762339672 0.42773028783447 0.62500000000000 39.098 > 57 62 K 0.58442762339672 0.42773028783447 0.62500000000000 39.098 > 57 63 K 0.08442762339672 0.92773028783447 0.62500000000000 39.098 > 57 64 K 0.58442762339672 0.92773028783447 0.62500000000000 39.098 > 57 65 K 0.33442762339672 0.32226971216553 0.37500000000000 39.098 > 33 66 K 0.83442762339672 0.32226971216553 0.37500000000000 39.098 > 33 67 K 0.33442762339672 0.82226971216553 0.37500000000000 39.098 > 33 68 K 0.83442762339672 0.82226971216553 0.37500000000000 39.098 > 33 69 K 0.33442762339672 0.32226971216553 0.87500000000000 39.098 > 33 70 K 0.83442762339672 0.32226971216553 0.87500000000000 39.098 > 33 71 K 0.33442762339672 0.82226971216553 0.87500000000000 39.098 > 33 72 K 0.83442762339672 0.82226971216553 0.87500000000000 39.098 > 33 73 K 0.16557237660328 0.32226971216553 0.37500000000000 39.098 > 41 74 K 0.66557237660328 0.32226971216553 0.37500000000000 39.098 > 41 75 K 0.16557237660328 0.82226971216553 0.37500000000000 39.098 > 41 76 K 0.66557237660328 0.82226971216553 0.37500000000000 39.098 > 41 77 K 0.16557237660328 0.32226971216553 0.87500000000000 39.098 > 41 78 K 0.66557237660328 0.32226971216553 0.87500000000000 39.098 > 41 79 K 0.16557237660328 0.82226971216553 0.87500000000000 39.098 > 41 80 K 0.66557237660328 0.82226971216553 0.87500000000000 39.098 > 41 81 K 0.16557237660328 0.17773028783447 0.12500000000000 39.098 > 49 82 K 0.66557237660328 0.17773028783447 0.12500000000000 39.098 > 49 83 K 0.16557237660328 0.67773028783447 0.12500000000000 39.098 > 49 84 K 0.66557237660328 0.67773028783447 0.12500000000000 39.098 > 49 85 K 0.16557237660328 0.17773028783447 0.62500000000000 39.098 > 49 86 K 0.66557237660328 0.17773028783447 0.62500000000000 39.098 > 49 87 K 0.16557237660328 0.67773028783447 0.62500000000000 39.098 > 49 88 K 0.66557237660328 0.67773028783447 0.62500000000000 39.098 > 49 89 K 0.33442762339672 0.17773028783447 0.12500000000000 39.098 > 57 90 K 0.83442762339672 0.17773028783447 0.12500000000000 39.098 > 57 91 K 0.33442762339672 0.67773028783447 0.12500000000000 39.098 > 57 92 K 0.83442762339672 0.67773028783447 0.12500000000000 39.098 > 57 93 K 0.33442762339672 0.17773028783447 0.62500000000000 39.098 > 57 94 K 0.83442762339672 0.17773028783447 0.62500000000000 39.098 > 57 95 K 0.33442762339672 0.67773028783447 0.62500000000000 39.098 > 57 96 K 0.83442762339672 0.67773028783447 0.62500000000000 39.098 > 57 97 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 97 98 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 97 99 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 97 100 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 97 101 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 97 102 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 97 103 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 97 104 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 97 105 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 105 106 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 105 107 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 105 108 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 105 109 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 105 110 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 105 111 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 105 112 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 105 113 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 97 114 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 97 115 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 97 116 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 97 117 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 97 118 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 97 119 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 97 120 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 97 121 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 105 122 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 105 123 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 105 124 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 105 125 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 105 126 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 105 127 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 105 128 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0704331 0.0000000 0.0000000 0.0000000 6.2924251 0.0000000 0.0000000 0.0000000 8.5875619 -------------------------- Born effective charges -------------------------- 1 P -1.4860019 0.0000000 0.0000000 0.0000000 -2.4079092 0.0000000 0.0000000 0.0000000 -2.3657937 2 P -1.4860019 0.0000000 0.0000000 0.0000000 -2.4079092 0.0000000 0.0000000 0.0000000 -2.3657937 3 K 1.1455216 -0.1210326 0.0000000 -0.2491259 1.1052207 0.0000000 0.0000000 0.0000000 1.0134957 4 K 1.1455216 0.1210326 0.0000000 0.2491259 1.1052207 0.0000000 0.0000000 0.0000000 1.0134957 5 K 1.1455216 -0.1210326 0.0000000 -0.2491259 1.1052207 0.0000000 0.0000000 0.0000000 1.0134957 6 K 1.1455216 0.1210326 0.0000000 0.2491259 1.1052207 0.0000000 0.0000000 0.0000000 1.0134957 7 Cu -0.8050412 0.0000000 0.0000000 0.0000000 0.1974678 0.7503834 0.0000000 1.3576549 0.3388023 8 Cu -0.8050412 0.0000000 0.0000000 0.0000000 0.1974678 -0.7503834 0.0000000 -1.3576549 0.3388023 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (zyz) -0.00000002 (zyz) -0.00000002 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000003 (yz) -0.00000003 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:54:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:54:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmcm (63) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.903167000000000 -3.671846689999999 0.000000000000000 b 4.903167000000000 3.671846689999999 0.000000000000000 c 0.000000000000000 0.000000000000000 5.673200610000001 Atomic positions (fractional): 1 P 0.26729172927399 0.73270827072601 0.75000000000000 30.974 2 P 0.73270827072601 0.26729172927399 0.25000000000000 30.974 3 K 0.02431582246238 0.31339467112448 0.75000000000000 39.098 4 K 0.68660532887552 0.97568417753762 0.75000000000000 39.098 5 K 0.97568417753762 0.68660532887552 0.25000000000000 39.098 6 K 0.31339467112448 0.02431582246238 0.25000000000000 39.098 7 Cu 0.50000000000000 0.50000000000000 0.50000000000000 63.546 8 Cu 0.50000000000000 0.50000000000000 0.00000000000000 63.546 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.612667999999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.687386759999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.346401220000002 Atomic positions (fractional): 1 P 0.25000000000000 0.11635413536301 0.37500000000000 30.974 > 1 2 P 0.75000000000000 0.11635413536301 0.37500000000000 30.974 > 1 3 P 0.25000000000000 0.61635413536301 0.37500000000000 30.974 > 1 4 P 0.75000000000000 0.61635413536301 0.37500000000000 30.974 > 1 5 P 0.25000000000000 0.11635413536301 0.87500000000000 30.974 > 1 6 P 0.75000000000000 0.11635413536301 0.87500000000000 30.974 > 1 7 P 0.25000000000000 0.61635413536301 0.87500000000000 30.974 > 1 8 P 0.75000000000000 0.61635413536301 0.87500000000000 30.974 > 1 9 P 0.25000000000000 0.38364586463699 0.12500000000000 30.974 > 9 10 P 0.75000000000000 0.38364586463699 0.12500000000000 30.974 > 9 11 P 0.25000000000000 0.88364586463699 0.12500000000000 30.974 > 9 12 P 0.75000000000000 0.88364586463699 0.12500000000000 30.974 > 9 13 P 0.25000000000000 0.38364586463699 0.62500000000000 30.974 > 9 14 P 0.75000000000000 0.38364586463699 0.62500000000000 30.974 > 9 15 P 0.25000000000000 0.88364586463699 0.62500000000000 30.974 > 9 16 P 0.75000000000000 0.88364586463699 0.62500000000000 30.974 > 9 17 P 0.00000000000000 0.36635413536301 0.37500000000000 30.974 > 1 18 P 0.50000000000000 0.36635413536301 0.37500000000000 30.974 > 1 19 P 0.00000000000000 0.86635413536301 0.37500000000000 30.974 > 1 20 P 0.50000000000000 0.86635413536301 0.37500000000000 30.974 > 1 21 P 0.00000000000000 0.36635413536301 0.87500000000000 30.974 > 1 22 P 0.50000000000000 0.36635413536301 0.87500000000000 30.974 > 1 23 P 0.00000000000000 0.86635413536301 0.87500000000000 30.974 > 1 24 P 0.50000000000000 0.86635413536301 0.87500000000000 30.974 > 1 25 P 0.00000000000000 0.13364586463699 0.12500000000000 30.974 > 9 26 P 0.50000000000000 0.13364586463699 0.12500000000000 30.974 > 9 27 P 0.00000000000000 0.63364586463699 0.12500000000000 30.974 > 9 28 P 0.50000000000000 0.63364586463699 0.12500000000000 30.974 > 9 29 P 0.00000000000000 0.13364586463699 0.62500000000000 30.974 > 9 30 P 0.50000000000000 0.13364586463699 0.62500000000000 30.974 > 9 31 P 0.00000000000000 0.63364586463699 0.62500000000000 30.974 > 9 32 P 0.50000000000000 0.63364586463699 0.62500000000000 30.974 > 9 33 K 0.08442762339672 0.07226971216553 0.37500000000000 39.098 > 33 34 K 0.58442762339672 0.07226971216553 0.37500000000000 39.098 > 33 35 K 0.08442762339672 0.57226971216553 0.37500000000000 39.098 > 33 36 K 0.58442762339672 0.57226971216553 0.37500000000000 39.098 > 33 37 K 0.08442762339672 0.07226971216553 0.87500000000000 39.098 > 33 38 K 0.58442762339672 0.07226971216553 0.87500000000000 39.098 > 33 39 K 0.08442762339672 0.57226971216553 0.87500000000000 39.098 > 33 40 K 0.58442762339672 0.57226971216553 0.87500000000000 39.098 > 33 41 K 0.41557237660328 0.07226971216553 0.37500000000000 39.098 > 41 42 K 0.91557237660328 0.07226971216553 0.37500000000000 39.098 > 41 43 K 0.41557237660328 0.57226971216553 0.37500000000000 39.098 > 41 44 K 0.91557237660328 0.57226971216553 0.37500000000000 39.098 > 41 45 K 0.41557237660328 0.07226971216553 0.87500000000000 39.098 > 41 46 K 0.91557237660328 0.07226971216553 0.87500000000000 39.098 > 41 47 K 0.41557237660328 0.57226971216553 0.87500000000000 39.098 > 41 48 K 0.91557237660328 0.57226971216553 0.87500000000000 39.098 > 41 49 K 0.41557237660328 0.42773028783447 0.12500000000000 39.098 > 49 50 K 0.91557237660328 0.42773028783447 0.12500000000000 39.098 > 49 51 K 0.41557237660328 0.92773028783447 0.12500000000000 39.098 > 49 52 K 0.91557237660328 0.92773028783447 0.12500000000000 39.098 > 49 53 K 0.41557237660328 0.42773028783447 0.62500000000000 39.098 > 49 54 K 0.91557237660328 0.42773028783447 0.62500000000000 39.098 > 49 55 K 0.41557237660328 0.92773028783447 0.62500000000000 39.098 > 49 56 K 0.91557237660328 0.92773028783447 0.62500000000000 39.098 > 49 57 K 0.08442762339672 0.42773028783447 0.12500000000000 39.098 > 57 58 K 0.58442762339672 0.42773028783447 0.12500000000000 39.098 > 57 59 K 0.08442762339672 0.92773028783447 0.12500000000000 39.098 > 57 60 K 0.58442762339672 0.92773028783447 0.12500000000000 39.098 > 57 61 K 0.08442762339672 0.42773028783447 0.62500000000000 39.098 > 57 62 K 0.58442762339672 0.42773028783447 0.62500000000000 39.098 > 57 63 K 0.08442762339672 0.92773028783447 0.62500000000000 39.098 > 57 64 K 0.58442762339672 0.92773028783447 0.62500000000000 39.098 > 57 65 K 0.33442762339672 0.32226971216553 0.37500000000000 39.098 > 33 66 K 0.83442762339672 0.32226971216553 0.37500000000000 39.098 > 33 67 K 0.33442762339672 0.82226971216553 0.37500000000000 39.098 > 33 68 K 0.83442762339672 0.82226971216553 0.37500000000000 39.098 > 33 69 K 0.33442762339672 0.32226971216553 0.87500000000000 39.098 > 33 70 K 0.83442762339672 0.32226971216553 0.87500000000000 39.098 > 33 71 K 0.33442762339672 0.82226971216553 0.87500000000000 39.098 > 33 72 K 0.83442762339672 0.82226971216553 0.87500000000000 39.098 > 33 73 K 0.16557237660328 0.32226971216553 0.37500000000000 39.098 > 41 74 K 0.66557237660328 0.32226971216553 0.37500000000000 39.098 > 41 75 K 0.16557237660328 0.82226971216553 0.37500000000000 39.098 > 41 76 K 0.66557237660328 0.82226971216553 0.37500000000000 39.098 > 41 77 K 0.16557237660328 0.32226971216553 0.87500000000000 39.098 > 41 78 K 0.66557237660328 0.32226971216553 0.87500000000000 39.098 > 41 79 K 0.16557237660328 0.82226971216553 0.87500000000000 39.098 > 41 80 K 0.66557237660328 0.82226971216553 0.87500000000000 39.098 > 41 81 K 0.16557237660328 0.17773028783447 0.12500000000000 39.098 > 49 82 K 0.66557237660328 0.17773028783447 0.12500000000000 39.098 > 49 83 K 0.16557237660328 0.67773028783447 0.12500000000000 39.098 > 49 84 K 0.66557237660328 0.67773028783447 0.12500000000000 39.098 > 49 85 K 0.16557237660328 0.17773028783447 0.62500000000000 39.098 > 49 86 K 0.66557237660328 0.17773028783447 0.62500000000000 39.098 > 49 87 K 0.16557237660328 0.67773028783447 0.62500000000000 39.098 > 49 88 K 0.66557237660328 0.67773028783447 0.62500000000000 39.098 > 49 89 K 0.33442762339672 0.17773028783447 0.12500000000000 39.098 > 57 90 K 0.83442762339672 0.17773028783447 0.12500000000000 39.098 > 57 91 K 0.33442762339672 0.67773028783447 0.12500000000000 39.098 > 57 92 K 0.83442762339672 0.67773028783447 0.12500000000000 39.098 > 57 93 K 0.33442762339672 0.17773028783447 0.62500000000000 39.098 > 57 94 K 0.83442762339672 0.17773028783447 0.62500000000000 39.098 > 57 95 K 0.33442762339672 0.67773028783447 0.62500000000000 39.098 > 57 96 K 0.83442762339672 0.67773028783447 0.62500000000000 39.098 > 57 97 Cu 0.25000000000000 0.00000000000000 0.25000000000000 63.546 > 97 98 Cu 0.75000000000000 0.00000000000000 0.25000000000000 63.546 > 97 99 Cu 0.25000000000000 0.50000000000000 0.25000000000000 63.546 > 97 100 Cu 0.75000000000000 0.50000000000000 0.25000000000000 63.546 > 97 101 Cu 0.25000000000000 0.00000000000000 0.75000000000000 63.546 > 97 102 Cu 0.75000000000000 0.00000000000000 0.75000000000000 63.546 > 97 103 Cu 0.25000000000000 0.50000000000000 0.75000000000000 63.546 > 97 104 Cu 0.75000000000000 0.50000000000000 0.75000000000000 63.546 > 97 105 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 105 106 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 105 107 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 105 108 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 105 109 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 105 110 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 105 111 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 105 112 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 105 113 Cu 0.00000000000000 0.25000000000000 0.25000000000000 63.546 > 97 114 Cu 0.50000000000000 0.25000000000000 0.25000000000000 63.546 > 97 115 Cu 0.00000000000000 0.75000000000000 0.25000000000000 63.546 > 97 116 Cu 0.50000000000000 0.75000000000000 0.25000000000000 63.546 > 97 117 Cu 0.00000000000000 0.25000000000000 0.75000000000000 63.546 > 97 118 Cu 0.50000000000000 0.25000000000000 0.75000000000000 63.546 > 97 119 Cu 0.00000000000000 0.75000000000000 0.75000000000000 63.546 > 97 120 Cu 0.50000000000000 0.75000000000000 0.75000000000000 63.546 > 97 121 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 105 122 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 105 123 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 105 124 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 105 125 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 105 126 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 105 127 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 105 128 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0704331 0.0000000 0.0000000 0.0000000 6.2924251 0.0000000 0.0000000 0.0000000 8.5875619 -------------------------- Born effective charges -------------------------- 1 P -1.4860019 0.0000000 0.0000000 0.0000000 -2.4079092 0.0000000 0.0000000 0.0000000 -2.3657937 2 P -1.4860019 0.0000000 0.0000000 0.0000000 -2.4079092 0.0000000 0.0000000 0.0000000 -2.3657937 3 K 1.1455216 -0.1210326 0.0000000 -0.2491259 1.1052207 0.0000000 0.0000000 0.0000000 1.0134957 4 K 1.1455216 0.1210326 0.0000000 0.2491259 1.1052207 0.0000000 0.0000000 0.0000000 1.0134957 5 K 1.1455216 -0.1210326 0.0000000 -0.2491259 1.1052207 0.0000000 0.0000000 0.0000000 1.0134957 6 K 1.1455216 0.1210326 0.0000000 0.2491259 1.1052207 0.0000000 0.0000000 0.0000000 1.0134957 7 Cu -0.8050412 0.0000000 0.0000000 0.0000000 0.1974678 0.7503834 0.0000000 1.3576549 0.3388023 8 Cu -0.8050412 0.0000000 0.0000000 0.0000000 0.1974678 -0.7503834 0.0000000 -1.3576549 0.3388023 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (zyz) -0.00000002 (zyz) -0.00000002 (zzy) 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 ... [ 9 9 9 ] 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: 0.71, Number of G-points: 299, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 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 2.314 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.081 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.293 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.443 ( 0.000 0.000 0.000) 0.000 4.648 ( 0.000 0.000 0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 8.112 ( 0.000 0.000 0.000) 0.000 9.425 ( 0.000 0.000 0.000) 0.000 9.672 ( 0.000 0.000 0.000) 0.000 10.704 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 32.087 -7.594 0.000) 32.973 0.506 ( 6.803 -27.839 0.000) 28.658 0.683 ( 11.652 -35.396 0.000) 37.265 2.366 ( 5.929 -1.970 0.000) 6.248 2.774 ( -3.854 2.061 0.000) 4.370 2.849 ( -6.816 3.612 0.000) 7.714 2.942 ( 7.477 11.744 0.000) 13.922 2.993 ( 3.731 11.015 0.000) 11.629 3.081 ( 0.010 0.908 0.000) 0.908 3.114 ( -5.229 -6.139 0.000) 8.064 3.298 ( -6.867 -5.373 0.000) 8.719 3.383 ( 2.157 -11.839 0.000) 12.033 3.600 ( -14.984 -9.659 0.000) 17.827 3.662 ( 0.070 -0.678 0.000) 0.682 3.957 ( -1.930 3.575 0.000) 4.062 4.127 ( -16.611 2.185 0.000) 16.754 4.429 ( -0.887 1.187 0.000) 1.482 4.640 ( -6.465 -3.157 0.000) 7.195 4.811 ( 11.569 -3.878 0.000) 12.202 5.753 ( 31.749 24.548 0.000) 40.133 8.109 ( -0.093 0.290 0.000) 0.305 9.426 ( -0.376 -0.376 0.000) 0.532 9.679 ( 0.112 -0.916 0.000) 0.923 11.040 ( -16.976 -12.461 0.000) 21.059 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 28.756 -9.018 0.000) 30.137 0.989 ( 6.352 -25.829 0.000) 26.598 1.320 ( 10.811 -31.490 0.000) 33.294 2.473 ( 8.673 0.711 0.000) 8.702 2.702 ( -5.741 5.302 0.000) 7.815 2.704 ( -0.736 2.996 0.000) 3.085 2.840 ( 3.958 9.212 0.000) 10.026 2.852 ( 1.176 11.831 0.000) 11.889 3.068 ( -0.229 0.716 0.000) 0.751 3.091 ( -10.089 -1.962 0.000) 10.278 3.305 ( -5.299 -5.063 0.000) 7.329 3.589 ( 3.112 -10.864 0.000) 11.301 3.594 ( -4.144 -3.077 0.000) 5.161 3.678 ( 0.319 -1.311 0.000) 1.349 3.802 ( -20.873 -0.318 0.000) 20.875 3.959 ( 5.079 9.224 0.000) 10.530 4.386 ( -1.720 2.507 0.000) 3.040 4.584 ( -11.160 -2.326 0.000) 11.399 5.003 ( 10.967 -3.976 0.000) 11.666 5.736 ( 14.961 12.795 0.000) 19.686 8.102 ( -0.144 0.431 0.000) 0.454 9.429 ( -0.369 -0.703 0.000) 0.794 9.699 ( 0.174 -1.392 0.000) 1.403 11.033 ( -7.912 -5.259 0.000) 9.500 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( 22.804 -9.793 0.000) 24.818 1.421 ( 5.370 -21.943 0.000) 22.591 1.860 ( 9.050 -24.023 0.000) 25.671 2.482 ( 7.227 10.030 0.000) 12.362 2.576 ( -3.185 4.306 0.000) 5.356 2.655 ( -1.682 2.600 0.000) 3.097 2.661 ( -1.520 12.707 0.000) 12.798 2.790 ( -3.346 -1.655 0.000) 3.733 3.013 ( -1.221 0.700 0.000) 1.407 3.055 ( -0.175 0.561 0.000) 0.588 3.310 ( -3.472 -0.855 0.000) 3.576 3.465 ( -20.632 1.463 0.000) 20.684 3.683 ( 0.942 -0.196 0.000) 0.962 3.690 ( 0.017 -1.345 0.000) 1.345 3.789 ( 3.546 -8.871 0.000) 9.553 3.932 ( 7.438 3.978 0.000) 8.436 4.315 ( -2.301 3.718 0.000) 4.372 4.459 ( -13.677 -0.120 0.000) 13.678 5.168 ( 7.440 -3.645 0.000) 8.285 5.706 ( 7.685 8.039 0.000) 11.122 8.094 ( -0.129 0.366 0.000) 0.388 9.438 ( -0.113 -0.747 0.000) 0.755 9.722 ( 0.156 -1.213 0.000) 1.223 11.021 ( -4.304 -2.362 0.000) 4.910 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 11.093 -6.358 0.000) 12.786 1.739 ( 2.777 -11.667 0.000) 11.992 2.201 ( 2.076 -11.233 0.000) 11.423 2.364 ( 2.091 10.740 0.000) 10.942 2.464 ( -0.767 9.013 0.000) 9.045 2.508 ( -1.861 1.071 0.000) 2.147 2.633 ( 1.198 -0.802 0.000) 1.442 2.792 ( -2.705 -4.286 0.000) 5.068 3.041 ( 1.532 -1.521 0.000) 2.158 3.048 ( -0.064 0.215 0.000) 0.224 3.154 ( -8.621 7.821 0.000) 11.640 3.327 ( -3.855 -0.949 0.000) 3.970 3.704 ( 0.007 -0.457 0.000) 0.457 3.707 ( 0.958 -0.433 0.000) 1.051 3.933 ( 2.104 -4.765 0.000) 5.209 3.993 ( 7.061 0.465 0.000) 7.077 4.235 ( -1.657 2.926 0.000) 3.363 4.307 ( -9.668 0.740 0.000) 9.696 5.270 ( 2.663 -1.813 0.000) 3.221 5.674 ( 2.364 3.174 0.000) 3.958 8.089 ( -0.051 0.141 0.000) 0.150 9.446 ( 0.012 -0.329 0.000) 0.329 9.736 ( 0.062 -0.477 0.000) 0.481 11.011 ( -1.438 -0.666 0.000) 1.585 ======================= Grid point 10 (6/125) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 14.682 0.000 0.000) 14.682 0.399 ( 17.470 0.000 0.000) 17.470 0.986 ( 41.161 0.000 0.000) 41.161 2.422 ( 7.408 0.000 0.000) 7.408 2.718 ( -0.744 -0.000 0.000) 0.744 2.780 ( -9.361 -0.000 0.000) 9.361 3.024 ( -2.654 -0.000 0.000) 2.654 3.071 ( -0.415 -0.000 0.000) 0.415 3.087 ( -6.462 -0.000 0.000) 6.462 3.214 ( 5.991 0.000 0.000) 5.991 3.235 ( 5.580 0.000 0.000) 5.580 3.252 ( 1.771 0.000 0.000) 1.771 3.404 ( 2.274 0.000 0.000) 2.274 3.657 ( 0.102 0.000 0.000) 0.102 3.767 ( -19.668 -0.000 0.000) 19.668 4.121 ( 0.584 0.000 0.000) 0.584 4.423 ( -1.686 -0.000 0.000) 1.686 4.511 ( -11.110 -0.000 0.000) 11.110 4.903 ( 11.389 0.000 0.000) 11.389 6.282 ( -0.930 -0.000 0.000) 0.930 8.110 ( -0.187 -0.000 0.000) 0.187 9.432 ( 0.584 0.000 0.000) 0.584 9.674 ( 0.222 0.000 0.000) 0.222 10.705 ( 0.031 0.000 0.000) 0.031 ======================= Grid point 11 (7/125) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 9.836 -28.597 0.000) 30.241 0.751 ( 13.335 -18.111 0.000) 22.491 1.444 ( 35.155 -2.784 0.000) 35.265 2.519 ( 2.624 -3.661 0.000) 4.504 2.657 ( -9.744 1.374 0.000) 9.841 2.720 ( -0.903 0.524 0.000) 1.044 2.944 ( -6.888 2.961 0.000) 7.497 3.050 ( 0.728 5.224 0.000) 5.274 3.070 ( 0.185 2.340 0.000) 2.347 3.094 ( 1.729 8.469 0.000) 8.644 3.190 ( 1.908 2.167 0.000) 2.888 3.425 ( -12.967 -3.550 0.000) 13.444 3.462 ( 4.283 -11.682 0.000) 12.442 3.660 ( -1.122 -2.569 0.000) 2.803 3.665 ( 0.207 -0.802 0.000) 0.828 4.099 ( 1.503 3.683 0.000) 3.978 4.391 ( -2.385 1.235 0.000) 2.686 4.397 ( -13.101 -2.910 0.000) 13.420 5.040 ( 6.934 -3.429 0.000) 7.736 6.114 ( 4.012 16.031 0.000) 16.526 8.105 ( -0.239 0.258 0.000) 0.351 9.430 ( 0.723 0.729 0.000) 1.027 9.684 ( 0.281 -0.879 0.000) 0.923 10.811 ( -4.480 -10.768 0.000) 11.663 ======================= Grid point 12 (8/125) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 10.114 -20.229 0.000) 22.617 1.271 ( 8.655 -25.347 0.000) 26.784 1.845 ( 22.705 -5.527 0.000) 23.368 2.533 ( -8.812 0.702 0.000) 8.840 2.561 ( -6.166 -3.869 0.000) 7.280 2.669 ( -4.664 3.772 0.000) 5.998 2.756 ( -7.812 4.918 0.000) 9.231 2.885 ( 1.678 14.850 0.000) 14.944 3.058 ( -0.632 0.502 0.000) 0.807 3.070 ( 7.010 3.783 0.000) 7.965 3.205 ( -5.314 -3.854 0.000) 6.564 3.339 ( -1.122 1.346 0.000) 1.752 3.656 ( 1.620 -5.204 0.000) 5.450 3.706 ( 3.047 -6.333 0.000) 7.028 3.713 ( 4.233 -0.435 0.000) 4.256 4.064 ( 1.728 3.211 0.000) 3.647 4.297 ( -9.619 -1.515 0.000) 9.738 4.332 ( -2.976 2.526 0.000) 3.904 5.151 ( 1.655 -4.533 0.000) 4.826 5.935 ( 2.101 12.435 0.000) 12.611 8.098 ( -0.221 0.348 0.000) 0.412 9.432 ( 0.572 -0.036 0.000) 0.573 9.705 ( 0.258 -1.297 0.000) 1.323 10.896 ( -3.998 -7.121 0.000) 8.167 ======================= Grid point 13 (9/125) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 7.476 -17.015 0.000) 18.585 1.676 ( 6.693 -14.353 0.000) 15.837 2.056 ( -2.735 -5.348 0.000) 6.006 2.380 ( -15.018 3.119 0.000) 15.338 2.440 ( -7.560 -0.579 0.000) 7.582 2.671 ( 1.339 14.562 0.000) 14.623 2.675 ( -2.790 -5.482 0.000) 6.151 2.722 ( 7.948 -1.028 0.000) 8.014 3.026 ( 0.827 7.027 0.000) 7.076 3.046 ( -0.604 0.116 0.000) 0.615 3.233 ( -2.635 -5.364 0.000) 5.976 3.335 ( 10.548 7.349 0.000) 12.855 3.691 ( 0.059 -1.191 0.000) 1.193 3.753 ( 4.085 1.611 0.000) 4.391 3.879 ( 4.236 -7.429 0.000) 8.551 4.007 ( -7.946 0.707 0.000) 7.977 4.251 ( -3.275 3.084 0.000) 4.499 4.285 ( 7.130 -0.257 0.000) 7.135 5.209 ( -3.595 -4.477 0.000) 5.741 5.779 ( -1.750 8.518 0.000) 8.696 8.091 ( -0.140 0.238 0.000) 0.277 9.441 ( 0.297 -0.376 0.000) 0.479 9.726 ( 0.161 -1.066 0.000) 1.078 10.949 ( -1.919 -4.700 0.000) 5.076 ======================= Grid point 14 (10/125) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -18.825 7.910 0.000) 20.419 1.810 ( 3.228 -3.367 0.000) 4.665 2.109 ( -5.148 -12.943 0.000) 13.929 2.285 ( -2.123 0.532 0.000) 2.189 2.372 ( -4.758 -1.151 0.000) 4.895 2.538 ( 2.045 3.797 0.000) 4.312 2.665 ( -0.085 1.966 0.000) 1.968 2.893 ( 3.714 -3.994 0.000) 5.455 2.950 ( 1.993 2.807 0.000) 3.442 3.041 ( -0.456 -0.288 0.000) 0.539 3.236 ( -0.613 -0.190 0.000) 0.641 3.410 ( 13.293 0.559 0.000) 13.304 3.704 ( 0.020 -0.418 0.000) 0.419 3.751 ( 1.952 3.304 0.000) 3.837 3.908 ( -4.888 0.702 0.000) 4.938 3.976 ( 1.562 1.040 0.000) 1.877 4.199 ( -1.331 -1.780 0.000) 2.222 4.430 ( 14.141 -1.144 0.000) 14.187 5.194 ( -8.801 -2.404 0.000) 9.123 5.645 ( -4.891 3.750 0.000) 6.163 8.088 ( -0.036 -0.001 0.000) 0.036 9.447 ( 0.050 -0.170 0.000) 0.177 9.738 ( 0.037 -0.310 0.000) 0.312 11.000 ( 0.401 -3.291 0.000) 3.315 ======================= Grid point 15 (11/125) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -27.778 10.949 0.000) 29.858 1.689 ( -1.548 17.561 0.000) 17.629 2.168 ( 0.897 16.830 0.000) 16.854 2.237 ( -5.058 -10.876 0.000) 11.994 2.437 ( -1.294 -10.080 0.000) 10.163 2.587 ( 3.045 -5.204 0.000) 6.030 2.645 ( 0.672 0.288 0.000) 0.731 2.842 ( -4.656 5.579 0.000) 7.267 3.017 ( 6.695 -4.469 0.000) 8.049 3.045 ( -0.255 -0.691 0.000) 0.737 3.303 ( 1.276 -5.474 0.000) 5.620 3.581 ( 5.210 -6.953 0.000) 8.688 3.704 ( 0.007 0.470 0.000) 0.470 3.714 ( 1.968 3.039 0.000) 3.621 3.890 ( -1.522 8.244 0.000) 8.383 3.902 ( 8.964 2.642 0.000) 9.345 4.268 ( 1.107 -5.264 0.000) 5.379 4.601 ( 12.578 -0.606 0.000) 12.592 5.080 ( -12.982 0.757 0.000) 13.004 5.559 ( -6.850 -0.860 0.000) 6.904 8.090 ( 0.040 -0.264 0.000) 0.267 9.448 ( 0.110 0.212 0.000) 0.239 9.735 ( -0.052 0.620 0.000) 0.623 11.057 ( 2.232 -2.233 0.000) 3.157 ======================= Grid point 16 (12/125) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -26.510 12.427 0.000) 29.278 1.335 ( -1.973 25.050 0.000) 25.128 1.794 ( 0.403 32.053 0.000) 32.056 2.323 ( -5.082 -7.576 0.000) 9.123 2.592 ( -0.184 -11.288 0.000) 11.289 2.669 ( 0.653 -2.239 0.000) 2.332 2.723 ( 2.080 -7.617 0.000) 7.896 2.735 ( -3.631 0.454 0.000) 3.659 3.056 ( -0.062 -0.935 0.000) 0.937 3.184 ( 7.528 -4.089 0.000) 8.567 3.374 ( 1.622 -1.562 0.000) 2.252 3.651 ( 1.514 -0.974 0.000) 1.801 3.691 ( 0.097 1.318 0.000) 1.322 3.728 ( -1.561 10.217 0.000) 10.336 3.753 ( -4.126 -7.109 0.000) 8.220 4.045 ( 18.103 -0.003 0.000) 18.103 4.352 ( 0.833 -4.066 0.000) 4.150 4.714 ( 7.528 1.169 0.000) 7.618 4.899 ( -13.656 2.259 0.000) 13.842 5.503 ( -7.232 -2.069 0.000) 7.523 8.096 ( 0.052 -0.444 0.000) 0.447 9.444 ( 0.292 0.502 0.000) 0.581 9.719 ( -0.065 1.305 0.000) 1.306 11.116 ( 2.981 -1.518 0.000) 3.345 ======================= Grid point 17 (13/125) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 14.198 0.000) 14.198 0.913 ( 0.000 28.578 0.000) 28.578 1.251 ( 0.000 38.745 0.000) 38.745 2.348 ( -0.000 -0.397 0.000) 0.397 2.732 ( -0.000 -4.817 0.000) 4.817 2.759 ( -0.000 -6.584 0.000) 6.584 2.773 ( -0.000 -12.346 0.000) 12.346 2.836 ( -0.000 -5.540 0.000) 5.540 3.070 ( -0.000 -0.884 0.000) 0.884 3.230 ( 0.000 3.827 0.000) 3.827 3.384 ( 0.000 2.001 0.000) 2.001 3.549 ( 0.000 11.625 0.000) 11.625 3.675 ( 0.000 1.102 0.000) 1.102 3.770 ( -0.000 -4.922 0.000) 4.922 3.772 ( -0.000 -6.075 0.000) 6.075 4.221 ( -0.000 -5.351 0.000) 5.351 4.406 ( -0.000 -2.526 0.000) 2.526 4.735 ( 0.000 2.870 0.000) 2.870 4.749 ( 0.000 3.069 0.000) 3.069 5.466 ( -0.000 -0.375 0.000) 0.375 8.104 ( -0.000 -0.461 0.000) 0.461 9.438 ( 0.000 0.641 0.000) 0.641 9.697 ( 0.000 1.427 0.000) 1.427 11.162 ( -0.000 -1.373 0.000) 1.373 ======================= Grid point 20 (14/125) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 17.615 0.000 0.000) 17.615 0.788 ( 16.811 0.000 0.000) 16.811 1.792 ( 27.895 0.000 0.000) 27.895 2.447 ( -8.315 -0.000 0.000) 8.315 2.544 ( -11.247 -0.000 0.000) 11.247 2.732 ( 1.024 0.000 0.000) 1.024 2.864 ( -19.703 -0.000 0.000) 19.703 2.999 ( 0.974 0.000 0.000) 0.974 3.057 ( -0.786 -0.000 0.000) 0.786 3.303 ( 5.075 0.000 0.000) 5.075 3.307 ( 2.920 0.000 0.000) 2.920 3.337 ( 4.693 0.000 0.000) 4.693 3.382 ( 7.037 0.000 0.000) 7.037 3.653 ( 4.244 0.000 0.000) 4.244 3.660 ( 0.148 0.000 0.000) 0.148 4.084 ( -8.277 -0.000 0.000) 8.277 4.275 ( -2.601 -0.000 0.000) 2.601 4.371 ( -2.795 -0.000 0.000) 2.795 5.069 ( 2.441 0.000 0.000) 2.441 6.211 ( -6.014 -0.000 0.000) 6.014 8.104 ( -0.294 -0.000 0.000) 0.294 9.450 ( 0.988 0.000 0.000) 0.988 9.681 ( 0.339 0.000 0.000) 0.339 10.706 ( 0.036 0.000 0.000) 0.036 ======================= Grid point 21 (15/125) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 14.589 -19.511 0.000) 24.362 1.071 ( 14.449 -11.825 0.000) 18.671 2.033 ( 13.085 1.637 0.000) 13.187 2.348 ( -15.816 -5.304 0.000) 16.682 2.417 ( -11.206 -0.523 0.000) 11.219 2.589 ( -17.006 2.143 0.000) 17.141 2.746 ( -0.118 0.280 0.000) 0.304 3.045 ( -0.686 0.719 0.000) 0.994 3.059 ( 1.675 -4.379 0.000) 4.689 3.146 ( 2.394 14.400 0.000) 14.597 3.341 ( 5.968 11.100 0.000) 12.603 3.438 ( 14.112 0.553 0.000) 14.122 3.558 ( 3.839 -11.429 0.000) 12.056 3.672 ( 0.441 -1.502 0.000) 1.566 3.746 ( 5.232 -2.866 0.000) 5.966 3.984 ( -10.942 -2.043 0.000) 11.131 4.302 ( 7.875 0.956 0.000) 7.932 4.327 ( -3.056 1.415 0.000) 3.368 5.087 ( -2.975 -2.601 0.000) 3.952 6.062 ( -7.632 7.394 0.000) 10.626 8.099 ( -0.279 0.202 0.000) 0.344 9.452 ( 1.071 1.047 0.000) 1.498 9.691 ( 0.317 -0.818 0.000) 0.877 10.757 ( -1.117 -6.024 0.000) 6.126 ======================= Grid point 22 (16/125) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( 11.222 -14.943 0.000) 18.687 1.495 ( 10.972 -20.146 0.000) 22.940 1.944 ( -18.422 4.168 0.000) 18.888 2.230 ( -10.802 -0.596 0.000) 10.819 2.316 ( -10.058 -2.258 0.000) 10.308 2.556 ( 0.167 -8.425 0.000) 8.426 2.750 ( 0.608 -0.663 0.000) 0.900 2.923 ( 1.588 15.929 0.000) 16.008 3.040 ( -0.842 0.424 0.000) 0.943 3.126 ( -1.328 -1.792 0.000) 2.231 3.235 ( 5.648 8.131 0.000) 9.900 3.564 ( 11.445 5.052 0.000) 12.511 3.671 ( 0.235 -1.774 0.000) 1.789 3.795 ( 3.987 -9.939 0.000) 10.709 3.817 ( 3.429 0.417 0.000) 3.454 3.911 ( -3.523 -0.878 0.000) 3.631 4.258 ( -3.283 2.877 0.000) 4.366 4.425 ( 15.352 0.708 0.000) 15.369 5.077 ( -7.852 -4.069 0.000) 8.844 5.848 ( -9.167 7.763 0.000) 12.012 8.093 ( -0.196 0.243 0.000) 0.312 9.449 ( 0.729 0.677 0.000) 0.995 9.710 ( 0.219 -1.180 0.000) 1.201 10.841 ( -1.192 -6.589 0.000) 6.696 ======================= Grid point 23 (17/125) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -21.343 9.201 0.000) 23.242 1.745 ( 7.622 -11.568 0.000) 13.853 1.891 ( 3.087 -13.730 0.000) 14.073 2.187 ( -4.997 -6.932 0.000) 8.546 2.262 ( -7.689 -4.025 0.000) 8.679 2.677 ( 2.287 -2.573 0.000) 3.443 2.701 ( 1.101 14.145 0.000) 14.187 2.799 ( -0.609 -5.824 0.000) 5.856 3.031 ( -0.606 -0.173 0.000) 0.630 3.085 ( 1.281 2.701 0.000) 2.989 3.232 ( 3.087 3.329 0.000) 4.540 3.511 ( -3.979 4.216 0.000) 5.797 3.693 ( 0.045 -1.104 0.000) 1.105 3.821 ( 2.937 3.114 0.000) 4.280 3.972 ( 12.349 1.073 0.000) 12.395 3.974 ( 4.059 -6.604 0.000) 7.752 4.172 ( -3.616 2.709 0.000) 4.518 4.599 ( 16.130 0.956 0.000) 16.158 5.029 ( -11.230 -3.733 0.000) 11.834 5.638 ( -9.683 5.211 0.000) 10.996 8.088 ( -0.088 0.119 0.000) 0.148 9.448 ( 0.220 0.177 0.000) 0.282 9.729 ( 0.096 -0.930 0.000) 0.935 10.928 ( -0.184 -6.000 0.000) 6.003 ======================= Grid point 24 (18/125) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -17.131 13.401 0.000) 21.750 1.871 ( 1.757 4.822 0.000) 5.132 2.044 ( -1.784 -8.211 0.000) 8.403 2.285 ( -2.350 -7.776 0.000) 8.123 2.294 ( 1.585 -4.324 0.000) 4.606 2.573 ( 0.896 2.755 0.000) 2.897 2.699 ( 3.121 2.793 0.000) 4.189 2.826 ( -4.882 0.092 0.000) 4.883 3.032 ( -0.286 -0.548 0.000) 0.618 3.093 ( 5.493 5.733 0.000) 7.940 3.200 ( -1.832 -5.671 0.000) 5.960 3.471 ( -4.008 -5.311 0.000) 6.654 3.705 ( 0.011 -0.389 0.000) 0.389 3.794 ( 1.808 3.935 0.000) 4.330 4.000 ( 0.495 6.899 0.000) 6.917 4.101 ( 13.659 2.616 0.000) 13.908 4.179 ( -0.443 -6.990 0.000) 7.004 4.736 ( 10.478 1.230 0.000) 10.550 4.932 ( -11.651 -0.821 0.000) 11.680 5.493 ( -6.315 1.381 0.000) 6.464 8.087 ( -0.012 -0.096 0.000) 0.097 9.448 ( 0.017 -0.086 0.000) 0.087 9.738 ( 0.010 -0.199 0.000) 0.199 11.015 ( 0.561 -5.049 0.000) 5.080 ======================= Grid point 25 (19/125) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.000 16.362 0.000) 16.362 1.672 ( 0.000 19.718 0.000) 19.718 2.162 ( -0.000 -9.237 0.000) 9.237 2.207 ( 0.000 18.861 0.000) 18.861 2.421 ( -0.000 -10.614 0.000) 10.614 2.623 ( -0.000 -6.613 0.000) 6.613 2.668 ( 0.000 2.212 0.000) 2.212 2.743 ( 0.000 3.248 0.000) 3.248 3.041 ( -0.000 -0.861 0.000) 0.861 3.134 ( -0.000 -6.393 0.000) 6.393 3.313 ( -0.000 -7.043 0.000) 7.043 3.547 ( -0.000 -7.448 0.000) 7.448 3.704 ( 0.000 0.461 0.000) 0.461 3.747 ( 0.000 3.277 0.000) 3.277 3.871 ( 0.000 9.423 0.000) 9.423 4.162 ( 0.000 1.137 0.000) 1.137 4.281 ( -0.000 -5.922 0.000) 5.922 4.796 ( 0.000 0.923 0.000) 0.923 4.825 ( 0.000 2.035 0.000) 2.035 5.452 ( -0.000 -0.311 0.000) 0.311 8.091 ( -0.000 -0.311 0.000) 0.311 9.449 ( 0.000 0.015 0.000) 0.015 9.734 ( 0.000 0.677 0.000) 0.677 11.087 ( -0.000 -3.776 0.000) 3.776 ======================= Grid point 30 (20/125) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 17.401 0.000 0.000) 17.401 1.155 ( 15.304 0.000 0.000) 15.304 2.055 ( -23.961 -0.000 0.000) 23.961 2.197 ( 8.812 0.000 0.000) 8.812 2.278 ( -11.936 -0.000 0.000) 11.936 2.404 ( -15.840 -0.000 0.000) 15.840 2.745 ( -0.297 -0.000 0.000) 0.297 3.038 ( -0.840 -0.000 0.000) 0.840 3.065 ( 3.885 0.000 0.000) 3.885 3.375 ( 2.862 0.000 0.000) 2.862 3.423 ( 2.857 0.000 0.000) 2.857 3.453 ( -4.016 -0.000 0.000) 4.016 3.632 ( 15.756 0.000 0.000) 15.756 3.663 ( 0.124 0.000 0.000) 0.124 3.777 ( 8.754 0.000 0.000) 8.754 3.889 ( -2.905 -0.000 0.000) 2.905 4.305 ( -2.758 -0.000 0.000) 2.758 4.442 ( 15.393 0.000 0.000) 15.393 5.007 ( -7.641 -0.000 0.000) 7.641 5.991 ( -13.426 -0.000 0.000) 13.426 8.097 ( -0.268 -0.000 0.000) 0.268 9.473 ( 0.961 0.000 0.000) 0.961 9.688 ( 0.298 0.000 0.000) 0.298 10.706 ( 0.021 0.000 0.000) 0.021 ======================= Grid point 31 (21/125) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 14.275 -13.912 0.000) 19.933 1.386 ( 12.737 -8.335 0.000) 15.221 1.763 ( -21.669 3.345 0.000) 21.926 2.152 ( -8.650 4.402 0.000) 9.706 2.160 ( -10.950 -1.955 0.000) 11.124 2.403 ( -0.686 -10.947 0.000) 10.968 2.742 ( -0.362 -0.136 0.000) 0.386 3.029 ( -0.608 0.138 0.000) 0.624 3.111 ( 1.930 -0.665 0.000) 2.041 3.192 ( 1.525 15.991 0.000) 16.064 3.347 ( -4.330 3.925 0.000) 5.844 3.623 ( 1.702 -8.624 0.000) 8.790 3.688 ( 1.012 -5.243 0.000) 5.340 3.703 ( 1.902 4.872 0.000) 5.230 3.879 ( 3.396 0.652 0.000) 3.458 3.957 ( 15.910 -1.439 0.000) 15.975 4.263 ( -2.319 1.818 0.000) 2.947 4.641 ( 19.915 1.125 0.000) 19.947 4.917 ( -11.137 -2.518 0.000) 11.418 5.793 ( -15.351 3.553 0.000) 15.756 8.093 ( -0.186 0.147 0.000) 0.237 9.473 ( 0.725 1.146 0.000) 1.356 9.697 ( 0.205 -0.759 0.000) 0.786 10.744 ( -0.243 -4.598 0.000) 4.605 ======================= Grid point 32 (22/125) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -13.789 7.340 0.000) 15.620 1.660 ( 7.928 -11.229 0.000) 13.745 1.755 ( 10.442 -16.100 0.000) 19.190 2.018 ( -9.465 -1.894 0.000) 9.653 2.102 ( -7.477 -4.589 0.000) 8.773 2.589 ( 1.240 -11.925 0.000) 11.989 2.741 ( -0.709 -0.487 0.000) 0.860 2.951 ( 0.732 16.664 0.000) 16.680 3.024 ( -0.474 0.108 0.000) 0.486 3.104 ( -0.770 2.032 0.000) 2.174 3.300 ( 0.578 -0.854 0.000) 1.031 3.568 ( -2.782 10.994 0.000) 11.341 3.674 ( 0.060 -1.435 0.000) 1.436 3.867 ( 1.932 -11.338 0.000) 11.501 3.891 ( 1.721 1.852 0.000) 2.528 4.150 ( 14.480 0.474 0.000) 14.488 4.197 ( -1.721 3.883 0.000) 4.248 4.793 ( 3.917 0.558 0.000) 3.957 4.867 ( 1.000 -1.268 0.000) 1.615 5.574 ( -12.187 3.191 0.000) 12.598 8.089 ( -0.077 0.169 0.000) 0.185 9.460 ( 0.282 1.109 0.000) 1.144 9.714 ( 0.084 -1.099 0.000) 1.102 10.828 ( -0.160 -6.531 0.000) 6.533 ======================= Grid point 33 (23/125) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 0.000 11.528 0.000) 11.528 1.859 ( -0.000 -7.592 0.000) 7.592 1.951 ( -0.000 -3.327 0.000) 3.327 2.123 ( -0.000 -16.841 0.000) 16.841 2.147 ( -0.000 -7.245 0.000) 7.245 2.715 ( 0.000 13.989 0.000) 13.989 2.738 ( -0.000 -0.211 0.000) 0.211 2.755 ( -0.000 -6.857 0.000) 6.857 3.024 ( -0.000 -0.273 0.000) 0.273 3.088 ( -0.000 -2.399 0.000) 2.399 3.333 ( 0.000 15.517 0.000) 15.517 3.362 ( -0.000 -4.819 0.000) 4.819 3.693 ( -0.000 -1.077 0.000) 1.077 3.861 ( 0.000 3.354 0.000) 3.354 4.042 ( -0.000 -9.877 0.000) 9.877 4.109 ( 0.000 6.114 0.000) 6.114 4.223 ( 0.000 1.822 0.000) 1.822 4.809 ( -0.000 -3.053 0.000) 3.053 4.869 ( 0.000 4.182 0.000) 4.182 5.468 ( 0.000 1.376 0.000) 1.376 8.087 ( 0.000 0.070 0.000) 0.070 9.450 ( 0.000 0.407 0.000) 0.407 9.730 ( -0.000 -0.874 0.000) 0.874 10.928 ( -0.000 -6.527 0.000) 6.527 ======================= Grid point 40 (24/125) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 10.733 0.000 0.000) 10.733 1.455 ( 9.575 0.000 0.000) 9.575 1.586 ( -13.073 -0.000 0.000) 13.073 2.030 ( -8.441 -0.000 0.000) 8.441 2.111 ( -9.231 -0.000 0.000) 9.231 2.288 ( 1.092 0.000 0.000) 1.092 2.739 ( -0.178 -0.000 0.000) 0.178 3.023 ( -0.371 -0.000 0.000) 0.371 3.129 ( 1.343 0.000 0.000) 1.343 3.308 ( -4.713 -0.000 0.000) 4.713 3.424 ( 1.240 0.000 0.000) 1.240 3.466 ( 0.952 0.000 0.000) 0.952 3.666 ( 0.049 0.000 0.000) 0.049 3.775 ( 1.699 0.000 0.000) 1.699 3.893 ( 0.713 0.000 0.000) 0.713 4.152 ( 16.535 0.000 0.000) 16.535 4.258 ( -1.201 -0.000 0.000) 1.201 4.760 ( -11.960 -0.000 0.000) 11.960 4.884 ( 18.973 0.000 0.000) 18.973 5.632 ( -15.834 -0.000 0.000) 15.834 8.093 ( -0.108 -0.000 0.000) 0.108 9.490 ( 0.403 0.000 0.000) 0.403 9.693 ( 0.117 0.000 0.000) 0.117 10.707 ( 0.006 0.000 0.000) 0.006 ======================= Grid point 41 (25/125) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( 0.000 3.754 0.000) 3.754 1.571 ( -0.000 -7.090 0.000) 7.090 1.585 ( -0.000 -13.316 0.000) 13.316 1.992 ( 0.000 5.282 0.000) 5.282 1.996 ( -0.000 -2.591 0.000) 2.591 2.404 ( -0.000 -11.672 0.000) 11.672 2.737 ( 0.000 0.056 0.000) 0.056 3.021 ( 0.000 0.018 0.000) 0.018 3.129 ( 0.000 1.193 0.000) 1.193 3.210 ( 0.000 16.500 0.000) 16.500 3.280 ( -0.000 -0.314 0.000) 0.314 3.639 ( -0.000 -5.765 0.000) 5.765 3.704 ( -0.000 -8.668 0.000) 8.668 3.714 ( 0.000 8.229 0.000) 8.229 3.910 ( -0.000 -0.558 0.000) 0.558 4.235 ( 0.000 2.119 0.000) 2.119 4.259 ( 0.000 0.681 0.000) 0.681 4.697 ( -0.000 -2.891 0.000) 2.891 4.993 ( 0.000 2.711 0.000) 2.711 5.512 ( 0.000 1.048 0.000) 1.048 8.091 ( 0.000 0.124 0.000) 0.124 9.482 ( 0.000 1.211 0.000) 1.211 9.700 ( -0.000 -0.734 0.000) 0.734 10.741 ( -0.000 -4.358 0.000) 4.358 ======================= Grid point 83 (26/125) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 0.000 0.000 18.108) 18.108 0.620 ( 0.000 0.000 31.262) 31.262 0.719 ( 0.000 0.000 35.933) 35.933 2.289 ( 0.000 0.000 -2.724) 2.724 2.689 ( 0.000 0.000 -3.843) 3.843 2.732 ( 0.000 0.000 -14.901) 14.901 2.946 ( 0.000 0.000 -16.832) 16.832 3.007 ( 0.000 0.000 -6.530) 6.530 3.064 ( 0.000 0.000 -1.005) 1.005 3.232 ( 0.000 0.000 0.455) 0.455 3.248 ( 0.000 0.000 6.948) 6.948 3.480 ( 0.000 0.000 2.918) 2.918 3.526 ( 0.000 0.000 11.713) 11.713 3.646 ( 0.000 0.000 -3.190) 3.190 3.885 ( 0.000 0.000 1.804) 1.804 4.094 ( 0.000 0.000 -1.275) 1.275 4.459 ( 0.000 0.000 1.099) 1.099 4.639 ( 0.000 0.000 -0.892) 0.892 4.731 ( 0.000 0.000 4.178) 4.178 5.455 ( 0.000 0.000 -1.694) 1.694 8.153 ( 0.000 0.000 4.185) 4.185 9.380 ( 0.000 0.000 -4.426) 4.426 10.193 ( 0.000 0.000 2.475) 2.475 10.691 ( 0.000 0.000 -1.404) 1.404 ======================= Grid point 84 (27/125) ======================= q-point: ( 0.11 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 5.987 -5.389 16.717) 18.557 0.617 ( 29.435 -2.851 12.315) 32.034 1.145 ( 4.597 -30.086 29.089) 42.101 2.341 ( 5.684 -2.105 -2.564) 6.581 2.640 ( -0.683 7.205 -11.863) 13.896 2.710 ( 2.756 2.512 -9.031) 9.770 2.968 ( -9.632 3.709 0.670) 10.343 3.011 ( -0.171 -4.302 -12.216) 12.952 3.043 ( -2.186 0.026 -3.215) 3.887 3.094 ( -1.338 0.984 1.227) 2.065 3.227 ( 5.436 5.813 3.217) 8.584 3.480 ( -10.749 -5.576 3.914) 12.726 3.636 ( -0.026 -0.531 -2.340) 2.400 3.669 ( 2.850 -6.941 5.997) 9.606 3.918 ( 6.853 3.390 -2.837) 8.155 4.007 ( -15.781 -1.030 -2.008) 15.941 4.428 ( -2.622 2.438 -0.633) 3.636 4.630 ( -6.343 -3.672 -0.747) 7.368 4.822 ( 11.527 -2.047 2.551) 11.982 5.559 ( 16.156 3.452 -7.614) 18.191 8.172 ( -0.489 -1.760 4.702) 5.044 9.380 ( -0.829 -0.746 -4.304) 4.446 9.963 ( -3.200 13.002 13.719) 19.170 10.857 ( -3.989 -12.963 -9.714) 16.683 ======================= Grid point 85 (28/125) ======================= q-point: ( 0.22 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 6.077 -22.729 -4.390) 23.933 1.043 ( 30.962 -6.033 6.910) 32.292 1.642 ( 5.795 -26.496 22.101) 34.987 2.421 ( 6.216 5.063 -6.144) 10.101 2.555 ( 1.915 1.597 -8.466) 8.826 2.694 ( 1.973 2.288 -5.575) 6.341 2.786 ( -6.843 5.439 2.586) 9.116 2.968 ( 0.506 8.079 1.027) 8.160 3.004 ( -8.279 -1.080 -6.107) 10.344 3.107 ( 0.374 1.168 1.080) 1.634 3.223 ( 3.003 -0.017 -6.830) 7.461 3.477 ( -6.632 -7.707 -1.816) 10.329 3.637 ( -0.607 -0.544 -3.434) 3.529 3.750 ( -11.423 -2.518 5.273) 12.830 3.835 ( -5.705 -1.258 4.627) 7.452 3.924 ( 6.205 4.422 -1.737) 7.815 4.345 ( -3.513 3.410 -3.153) 5.823 4.589 ( -9.745 -2.474 -0.108) 10.055 5.000 ( 11.403 -3.190 0.433) 11.849 5.646 ( 12.409 6.318 -6.332) 15.297 8.179 ( -0.917 -0.390 6.311) 6.389 9.386 ( -0.761 -1.274 -4.134) 4.392 9.819 ( -0.696 4.436 9.502) 10.510 10.941 ( -4.711 -5.828 -7.792) 10.811 ======================= Grid point 86 (29/125) ======================= q-point: ( 0.33 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 5.362 -23.254 -10.202) 25.953 1.469 ( 24.786 -7.517 4.765) 26.335 2.032 ( 4.932 -14.554 10.813) 18.790 2.338 ( 4.206 9.772 -9.382) 14.185 2.545 ( -3.190 2.069 -2.246) 4.416 2.646 ( -2.485 4.539 -1.246) 5.323 2.755 ( 0.586 -5.271 3.790) 6.519 2.816 ( -3.079 8.371 2.796) 9.347 2.934 ( -0.790 0.606 -6.389) 6.466 3.078 ( 0.436 2.568 2.119) 3.358 3.256 ( -0.176 -1.073 -6.143) 6.238 3.522 ( -17.740 2.698 3.853) 18.353 3.543 ( -1.837 -6.432 -7.022) 9.698 3.651 ( -0.320 -0.473 -3.727) 3.770 3.877 ( 4.768 0.586 3.852) 6.158 3.970 ( 5.580 -1.453 3.953) 6.991 4.252 ( -3.862 2.913 -4.507) 6.612 4.483 ( -11.227 0.465 1.151) 11.296 5.159 ( 7.662 -3.130 -0.507) 8.292 5.664 ( 7.069 5.486 -3.565) 9.632 8.169 ( -0.764 0.268 6.732) 6.781 9.399 ( -0.357 -1.163 -3.898) 4.083 9.778 ( 0.008 1.234 5.184) 5.329 10.954 ( -3.250 -2.386 -6.385) 7.552 ======================= Grid point 87 (30/125) ======================= q-point: ( 0.44 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 3.754 -17.263 -9.748) 20.177 1.763 ( 8.988 -1.105 1.091) 9.121 2.106 ( 3.339 5.944 -8.744) 11.088 2.331 ( 4.885 -1.712 1.995) 5.548 2.470 ( -2.986 2.817 -1.735) 4.457 2.500 ( -7.575 4.834 0.770) 9.019 2.716 ( -1.022 1.558 -1.775) 2.573 2.875 ( 1.621 -8.881 11.210) 14.393 2.977 ( 4.867 -0.049 -4.908) 6.912 3.038 ( -2.106 1.852 0.328) 2.824 3.219 ( -3.872 3.844 2.485) 5.995 3.332 ( -5.677 1.267 1.613) 6.037 3.606 ( -0.038 -2.541 -8.130) 8.518 3.656 ( -0.162 -0.301 -4.709) 4.721 3.938 ( 6.094 -0.638 -0.429) 6.143 4.020 ( -1.581 0.424 2.471) 2.964 4.217 ( 3.328 -1.147 -0.669) 3.583 4.336 ( -9.921 2.487 2.042) 10.430 5.256 ( 2.716 -1.527 -1.103) 3.305 5.654 ( 2.244 2.350 -1.947) 3.788 8.159 ( -0.290 0.177 6.550) 6.559 9.410 ( -0.075 -0.470 -3.743) 3.773 9.769 ( 0.054 0.221 3.243) 3.251 10.950 ( -1.164 -0.627 -5.955) 6.100 ======================= Grid point 93 (31/125) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 6.306 0.000 28.221) 28.917 0.734 ( 12.501 0.000 22.513) 25.751 1.102 ( 34.051 0.000 13.365) 36.580 2.403 ( 8.120 0.000 -2.094) 8.386 2.668 ( -1.692 -0.000 -4.885) 5.170 2.796 ( -3.638 -0.000 -12.397) 12.920 2.860 ( -2.187 -0.000 -5.640) 6.049 2.944 ( 0.013 0.000 -13.474) 13.474 3.052 ( -1.048 -0.000 -1.663) 1.965 3.100 ( -5.157 -0.000 5.800) 7.761 3.187 ( -2.633 -0.000 -0.598) 2.700 3.536 ( 3.871 0.000 9.338) 10.109 3.560 ( -1.829 -0.000 9.387) 9.563 3.631 ( -0.306 -0.000 -2.584) 2.602 3.801 ( -14.980 -0.000 3.146) 15.306 4.015 ( 4.645 0.000 -6.049) 7.626 4.424 ( -2.184 -0.000 -0.098) 2.186 4.495 ( -10.820 -0.000 -1.264) 10.894 4.934 ( 10.905 0.000 2.974) 11.303 5.819 ( 17.321 0.000 -20.243) 26.642 8.150 ( -0.270 -0.000 4.075) 4.084 9.362 ( -1.107 -0.000 -4.700) 4.829 10.017 ( -8.907 -0.000 14.533) 17.045 10.690 ( -0.018 -0.000 -1.468) 1.468 ======================= Grid point 94 (32/125) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 12.368 -3.122 11.953) 17.481 1.135 ( 11.447 -19.540 19.364) 29.796 1.539 ( 29.189 -7.370 10.684) 31.945 2.498 ( 3.188 -2.278 -1.763) 4.297 2.600 ( -2.465 4.356 -7.280) 8.835 2.721 ( -10.020 -1.332 -0.690) 10.132 2.815 ( 5.958 7.742 -13.573) 16.723 2.939 ( -3.697 3.166 -1.533) 5.103 3.015 ( -3.459 1.698 -2.965) 4.862 3.078 ( 0.284 -4.681 -3.397) 5.790 3.268 ( -1.582 -9.141 -6.431) 11.288 3.377 ( -1.924 8.666 8.128) 12.036 3.550 ( -9.054 1.338 6.289) 11.105 3.634 ( -0.290 -0.621 -2.932) 3.011 3.798 ( 3.749 -4.899 8.552) 10.545 4.037 ( 2.984 2.110 -4.470) 5.774 4.335 ( -7.198 2.451 -2.721) 8.076 4.434 ( -7.630 -3.247 0.755) 8.326 5.058 ( 7.056 -2.465 1.923) 7.717 5.899 ( 9.195 7.686 -14.570) 18.865 8.156 ( -0.743 -1.016 4.586) 4.755 9.359 ( -0.648 -0.998 -5.204) 5.338 9.882 ( -2.882 5.410 13.228) 14.580 10.771 ( -2.684 -8.490 -3.554) 9.587 ======================= Grid point 95 (33/125) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 11.182 -16.619 -3.688) 20.367 1.534 ( 11.799 -14.984 12.985) 23.072 1.939 ( 16.680 -9.316 9.683) 21.419 2.481 ( -8.851 -0.635 -2.890) 9.333 2.537 ( 4.469 7.576 -11.075) 14.143 2.621 ( -8.731 -1.679 0.516) 8.906 2.701 ( -7.728 6.479 -1.386) 10.180 2.852 ( -4.961 2.876 -1.509) 5.930 2.965 ( 2.543 0.488 -6.166) 6.688 3.140 ( 1.579 -1.243 0.810) 2.167 3.270 ( 2.978 5.840 3.006) 7.212 3.390 ( -1.492 -3.047 1.589) 3.746 3.464 ( 0.171 -2.152 -5.773) 6.164 3.643 ( 0.217 -0.645 -3.575) 3.640 3.909 ( 4.769 -2.575 8.874) 10.398 4.035 ( 0.969 1.177 -2.492) 2.921 4.236 ( -3.329 1.502 -3.179) 4.842 4.376 ( -7.096 -0.113 1.624) 7.280 5.157 ( 1.970 -3.671 0.839) 4.250 5.841 ( 3.320 8.487 -7.725) 11.946 8.157 ( -0.915 -0.445 5.426) 5.521 9.374 ( -0.197 -1.501 -5.039) 5.261 9.806 ( -0.417 2.669 8.377) 8.802 10.849 ( -2.973 -6.112 -4.450) 8.124 ======================= Grid point 96 (34/125) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.391 ( 8.919 -18.055 -8.908) 22.021 1.814 ( 6.852 -5.190 6.285) 10.649 2.123 ( -4.324 -3.425 4.592) 7.178 2.366 ( -8.496 3.326 -2.472) 9.453 2.434 ( -8.104 3.632 -4.480) 9.947 2.448 ( -4.225 3.145 -4.502) 6.928 2.694 ( 0.727 -4.643 0.129) 4.701 2.807 ( 0.846 -2.417 0.802) 2.684 3.001 ( 1.860 -0.606 -4.162) 4.598 3.134 ( 5.942 8.849 8.236) 13.470 3.228 ( -3.414 -2.551 -1.165) 4.418 3.380 ( 8.064 6.018 4.917) 11.199 3.572 ( 3.182 -4.599 -11.403) 12.701 3.657 ( 0.901 -0.467 -4.611) 4.721 3.967 ( -2.441 0.415 -0.231) 2.487 3.998 ( -0.702 -0.407 3.963) 4.045 4.271 ( 9.838 -1.005 0.237) 9.892 4.283 ( -5.985 2.159 1.214) 6.477 5.207 ( -3.291 -3.719 -0.029) 4.966 5.735 ( -1.399 6.571 -3.910) 7.773 8.153 ( -0.615 -0.253 5.828) 5.866 9.396 ( 0.007 -1.275 -4.424) 4.604 9.778 ( 0.017 1.007 4.885) 4.987 10.898 ( -1.527 -4.020 -5.026) 6.615 ======================= Grid point 97 (35/125) ======================= q-point: (-0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -5.522 -1.929 -2.418) 6.329 1.748 ( -5.757 4.956 -1.392) 7.723 2.008 ( -5.013 3.320 -10.575) 12.165 2.262 ( -6.124 -1.573 1.268) 6.449 2.382 ( -3.731 -6.163 0.147) 7.205 2.483 ( 2.918 -4.564 -1.003) 5.509 2.724 ( 1.632 0.420 -0.642) 1.803 2.884 ( -3.571 -4.240 -3.020) 6.313 3.021 ( 0.399 -0.505 -1.416) 1.555 3.064 ( 6.096 9.260 11.887) 16.255 3.228 ( -1.608 -1.167 -1.891) 2.743 3.435 ( 12.674 1.112 2.893) 13.047 3.630 ( 0.784 -0.454 -7.636) 7.689 3.684 ( 2.880 0.374 -4.929) 5.721 3.883 ( -3.465 1.607 -1.233) 4.014 4.038 ( 1.790 0.492 4.461) 4.832 4.198 ( -2.801 0.546 -0.344) 2.874 4.436 ( 13.575 -1.805 0.734) 13.714 5.186 ( -8.431 -1.873 -0.628) 8.660 5.624 ( -4.823 2.997 -2.034) 6.032 8.154 ( -0.133 -0.531 6.262) 6.286 9.410 ( 0.054 -0.540 -3.830) 3.869 9.769 ( -0.038 0.303 3.151) 3.166 10.942 ( 0.352 -2.742 -5.755) 6.384 ======================= Grid point 98 (36/125) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -25.342 10.830 7.121) 28.464 1.546 ( -1.488 21.743 -11.253) 24.528 2.087 ( 2.260 -7.365 -8.575) 11.527 2.222 ( -3.937 0.917 1.544) 4.327 2.466 ( -2.632 -7.918 0.475) 8.358 2.590 ( 1.367 -5.353 -0.706) 5.570 2.735 ( 0.851 -0.596 4.633) 4.748 2.840 ( -4.828 5.170 -0.788) 7.117 2.987 ( 7.152 3.101 1.077) 7.869 3.048 ( 0.204 -1.524 0.049) 1.539 3.248 ( -0.966 -1.882 -6.169) 6.522 3.591 ( 4.612 -5.570 -0.360) 7.240 3.634 ( 0.566 -0.212 -4.301) 4.344 3.690 ( 2.324 2.592 -1.679) 3.865 3.882 ( 8.702 2.453 0.817) 9.077 3.985 ( -0.924 4.926 5.182) 7.209 4.232 ( 1.801 -3.881 -2.882) 5.159 4.605 ( 11.967 -0.728 0.254) 11.992 5.072 ( -12.420 0.933 -0.503) 12.465 5.541 ( -6.755 -0.598 -1.715) 6.995 8.166 ( 0.273 -0.867 6.979) 7.038 9.413 ( 0.186 0.229 -3.551) 3.563 9.767 ( -0.083 -0.196 3.210) 3.218 10.987 ( 1.783 -1.576 -6.740) 7.148 ======================= Grid point 99 (37/125) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -22.476 11.862 10.531) 27.510 1.154 ( -1.522 26.733 -11.000) 28.947 1.992 ( 0.249 20.861 13.131) 24.651 2.257 ( -2.500 -8.733 -6.271) 11.038 2.506 ( -3.498 -1.553 -4.959) 6.265 2.658 ( -0.375 -1.715 -2.480) 3.038 2.762 ( 2.365 -3.169 3.382) 5.203 2.806 ( -1.584 -8.388 4.294) 9.556 3.060 ( 1.309 -1.535 -0.100) 2.020 3.107 ( 5.474 -2.748 -6.052) 8.611 3.235 ( -1.381 2.065 -11.931) 12.187 3.615 ( 2.213 1.416 -5.446) 6.046 3.671 ( 2.768 3.214 -1.352) 4.452 3.718 ( -3.078 -7.792 2.594) 8.770 3.851 ( -3.733 4.975 6.511) 9.004 4.036 ( 15.121 1.609 -0.682) 15.222 4.319 ( 2.197 -4.261 -2.427) 5.373 4.714 ( 7.387 1.224 -0.226) 7.491 4.898 ( -12.605 2.368 0.445) 12.834 5.482 ( -6.457 -1.412 -1.998) 6.905 8.183 ( 0.374 -0.779 7.478) 7.528 9.409 ( 0.323 0.745 -3.661) 3.750 9.778 ( 0.018 -1.579 5.393) 5.619 11.023 ( 2.082 0.175 -8.428) 8.683 ======================= Grid point 100 (38/125) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 10.793 15.331) 18.749 0.736 ( 0.000 25.632 -4.248) 25.982 1.592 ( 0.000 29.920 23.053) 37.771 2.324 ( -0.000 -1.405 -2.812) 3.144 2.523 ( -0.000 -5.543 -12.665) 13.825 2.676 ( -0.000 -1.579 -4.497) 4.766 2.913 ( -0.000 -9.362 4.773) 10.509 2.921 ( -0.000 -9.424 3.607) 10.091 3.084 ( -0.000 -0.507 0.124) 0.522 3.150 ( 0.000 2.677 -7.789) 8.236 3.168 ( 0.000 3.984 -12.699) 13.309 3.640 ( -0.000 -0.819 -4.809) 4.878 3.660 ( 0.000 1.828 -5.673) 5.961 3.715 ( 0.000 7.474 9.571) 12.143 3.798 ( -0.000 -5.558 2.543) 6.112 4.124 ( 0.000 0.547 -4.474) 4.508 4.400 ( -0.000 -3.956 -1.067) 4.097 4.730 ( 0.000 3.545 -1.187) 3.738 4.764 ( 0.000 2.144 3.000) 3.688 5.450 ( -0.000 -0.371 -1.692) 1.732 8.191 ( 0.000 0.238 6.662) 6.666 9.398 ( 0.000 0.937 -4.004) 4.112 9.829 ( -0.000 -5.814 10.013) 11.579 11.010 ( 0.000 4.144 -11.406) 12.135 ======================= Grid point 103 (39/125) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 12.755 0.000 21.175) 24.720 1.017 ( 13.156 0.000 19.852) 23.816 1.830 ( 25.757 0.000 4.036) 26.071 2.451 ( -7.517 -0.000 0.340) 7.524 2.558 ( -10.643 -0.000 0.850) 10.677 2.649 ( -0.180 -0.000 -8.335) 8.337 2.883 ( -16.161 -0.000 1.798) 16.261 2.992 ( 7.121 0.000 -16.587) 18.051 3.005 ( 1.330 0.000 -5.438) 5.599 3.026 ( -1.271 -0.000 0.273) 1.300 3.155 ( 3.236 0.000 -8.032) 8.660 3.378 ( 0.966 0.000 4.669) 4.768 3.627 ( 0.090 0.000 -2.790) 2.792 3.642 ( 4.519 0.000 8.929) 10.008 3.781 ( 4.970 0.000 8.882) 10.178 4.040 ( -4.580 -0.000 -2.957) 5.452 4.264 ( -3.986 -0.000 -0.985) 4.105 4.362 ( -3.229 -0.000 -0.824) 3.332 5.093 ( 2.355 0.000 2.414) 3.372 6.017 ( 0.828 0.000 -14.757) 14.780 8.142 ( -0.377 -0.000 3.857) 3.876 9.347 ( -0.160 -0.000 -6.632) 6.634 9.888 ( -3.104 -0.000 13.672) 14.020 10.690 ( -0.006 -0.000 -1.585) 1.585 ======================= Grid point 104 (40/125) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 15.102 -1.607 8.143) 17.232 1.375 ( 10.918 -18.503 19.334) 28.902 2.057 ( 11.352 0.037 2.543) 11.633 2.331 ( -14.780 -1.599 -0.673) 14.881 2.469 ( -9.262 -2.531 3.763) 10.312 2.593 ( -9.994 1.440 -2.415) 10.382 2.677 ( -6.910 3.565 -3.987) 8.738 2.942 ( 3.280 9.235 -10.954) 14.698 3.002 ( 2.549 1.138 -4.697) 5.464 3.078 ( 0.353 -4.146 0.051) 4.161 3.322 ( 4.583 -9.501 -11.517) 15.617 3.448 ( 12.528 3.348 2.190) 13.151 3.553 ( 1.540 9.236 6.840) 11.596 3.637 ( 0.430 -0.478 -2.793) 2.866 3.912 ( 4.262 -5.382 8.784) 11.148 3.979 ( -5.681 -0.496 0.657) 5.740 4.277 ( 7.130 0.699 -2.241) 7.507 4.321 ( -3.965 0.456 -0.576) 4.033 5.107 ( -2.879 -2.080 2.007) 4.079 5.947 ( -4.437 5.306 -9.779) 11.978 8.141 ( -0.532 -0.402 4.144) 4.198 9.355 ( 0.153 -0.968 -7.009) 7.077 9.840 ( -1.031 2.465 10.950) 11.271 10.734 ( -0.882 -5.148 -2.318) 5.714 ======================= Grid point 105 (41/125) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( 13.229 -11.401 -2.773) 17.683 1.745 ( 8.045 -14.007 13.933) 21.332 1.994 ( -16.642 2.977 5.045) 17.643 2.240 ( -7.458 -3.770 -0.036) 8.357 2.319 ( -13.086 1.420 1.991) 13.313 2.541 ( -1.051 2.805 -7.359) 7.945 2.638 ( 2.307 -3.483 -2.966) 5.123 2.848 ( 1.864 6.340 -5.150) 8.378 3.010 ( 0.537 0.164 -2.912) 2.966 3.139 ( -1.120 -3.606 -0.639) 3.830 3.345 ( 1.518 8.848 6.976) 11.369 3.523 ( 2.974 -5.779 -12.754) 14.314 3.594 ( 13.545 3.986 2.329) 14.310 3.654 ( 0.408 -0.882 -3.766) 3.889 3.922 ( -1.836 0.368 1.239) 2.246 4.013 ( 4.009 -1.412 8.534) 9.534 4.255 ( -4.333 1.913 -0.251) 4.743 4.405 ( 15.114 -0.254 -1.693) 15.211 5.089 ( -7.673 -3.375 1.283) 8.479 5.785 ( -7.838 6.118 -5.652) 11.438 8.141 ( -0.531 -0.362 4.659) 4.703 9.376 ( 0.204 -1.388 -6.150) 6.308 9.800 ( -0.115 1.888 7.476) 7.712 10.806 ( -0.961 -5.643 -3.417) 6.667 ======================= Grid point 106 (42/125) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -0.682 -3.083 -1.365) 3.440 1.660 ( -9.655 -0.516 1.519) 9.788 1.997 ( 0.803 -5.139 5.001) 7.216 2.206 ( -5.229 -1.573 0.576) 5.491 2.232 ( -6.586 -3.778 -2.337) 7.945 2.473 ( 1.631 2.440 -8.828) 9.303 2.739 ( 1.381 -3.042 -0.059) 3.341 2.810 ( -0.261 -0.485 -2.239) 2.306 3.010 ( -0.336 -0.183 -2.092) 2.126 3.145 ( -2.779 -1.872 1.472) 3.660 3.286 ( 5.239 5.158 6.166) 9.595 3.541 ( -2.453 4.740 1.515) 5.548 3.626 ( 0.720 -0.384 -6.273) 6.326 3.709 ( 4.327 -1.811 -5.791) 7.453 3.961 ( 10.867 2.025 0.125) 11.055 4.073 ( 4.239 -0.496 5.519) 6.977 4.175 ( -3.792 1.753 0.172) 4.181 4.590 ( 15.840 0.151 -0.723) 15.857 5.033 ( -11.050 -3.138 0.520) 11.499 5.605 ( -9.158 4.221 -3.085) 10.545 8.143 ( -0.285 -0.571 5.269) 5.308 9.397 ( 0.098 -1.149 -4.801) 4.938 9.778 ( -0.011 0.991 4.607) 4.713 10.881 ( -0.130 -5.084 -4.643) 6.887 ======================= Grid point 107 (43/125) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -15.120 13.078 9.242) 22.024 1.796 ( 2.301 7.170 -6.737) 10.104 2.009 ( 1.059 -3.239 -4.927) 5.991 2.166 ( -1.629 -2.272 -7.563) 8.063 2.296 ( -3.009 -9.319 0.542) 9.808 2.526 ( 0.903 -4.812 -0.375) 4.911 2.758 ( 0.793 1.066 -0.511) 1.423 2.820 ( -1.561 -1.465 -1.483) 2.604 3.019 ( -0.166 -1.314 -1.370) 1.906 3.178 ( 0.873 -1.584 1.725) 2.499 3.204 ( 2.353 10.338 5.392) 11.895 3.484 ( -4.309 -5.380 2.483) 7.327 3.635 ( 0.045 -0.031 -6.885) 6.886 3.755 ( 2.627 1.148 -2.948) 4.112 4.008 ( 1.678 4.706 0.645) 5.037 4.109 ( 8.603 2.632 0.281) 9.001 4.188 ( 2.513 -3.674 1.365) 4.656 4.734 ( 10.339 0.916 -0.192) 10.381 4.933 ( -11.222 -0.663 0.286) 11.245 5.473 ( -6.309 1.035 -1.984) 6.694 8.153 ( -0.022 -0.961 6.189) 6.263 9.411 ( 0.043 -0.591 -3.779) 3.825 9.768 ( -0.038 0.373 3.013) 3.037 10.955 ( 0.476 -4.162 -5.948) 7.276 ======================= Grid point 108 (44/125) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.000 15.264 11.408) 19.056 1.533 ( 0.000 23.400 -11.009) 25.860 2.116 ( -0.000 -7.869 -4.232) 8.935 2.192 ( 0.000 3.211 -1.928) 3.746 2.413 ( -0.000 -7.771 -0.410) 7.782 2.603 ( -0.000 -4.996 -1.718) 5.283 2.741 ( 0.000 0.433 -0.658) 0.788 2.788 ( 0.000 4.624 7.530) 8.837 3.041 ( -0.000 -1.561 -0.151) 1.568 3.102 ( 0.000 0.230 -0.860) 0.890 3.231 ( -0.000 -1.739 -8.566) 8.741 3.572 ( -0.000 -8.271 3.636) 9.035 3.631 ( 0.000 0.505 -6.664) 6.684 3.739 ( 0.000 2.755 -0.836) 2.879 3.922 ( 0.000 6.219 3.969) 7.378 4.148 ( 0.000 1.207 -2.165) 2.479 4.268 ( -0.000 -4.198 0.039) 4.198 4.789 ( 0.000 1.085 -0.600) 1.240 4.836 ( 0.000 1.723 1.229) 2.116 5.435 ( -0.000 -0.410 -1.771) 1.818 8.169 ( -0.000 -1.162 7.194) 7.287 9.416 ( 0.000 0.035 -3.466) 3.466 9.766 ( -0.000 -0.206 3.172) 3.178 11.011 ( -0.000 -2.675 -7.262) 7.739 ======================= Grid point 113 (45/125) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 14.925 0.000 15.209) 21.308 1.319 ( 13.018 0.000 15.145) 19.971 2.102 ( -21.151 -0.000 4.297) 21.584 2.138 ( -0.350 -0.000 -2.740) 2.762 2.382 ( -2.415 -0.000 6.972) 7.378 2.432 ( -15.357 -0.000 2.666) 15.587 2.665 ( -1.183 -0.000 -7.505) 7.598 3.016 ( -0.312 -0.000 -2.168) 2.191 3.044 ( 2.383 0.000 -3.374) 4.131 3.142 ( 5.420 0.000 -14.597) 15.571 3.249 ( 3.131 0.000 -8.816) 9.356 3.579 ( -9.519 -0.000 0.187) 9.521 3.638 ( -1.014 -0.000 -1.500) 1.811 3.656 ( 17.950 0.000 1.710) 18.032 3.904 ( 6.273 0.000 9.090) 11.044 3.977 ( 3.068 0.000 8.026) 8.593 4.285 ( -3.342 -0.000 -1.595) 3.703 4.405 ( 14.722 0.000 -3.622) 15.161 5.032 ( -7.528 -0.000 2.448) 7.916 5.897 ( -10.670 -0.000 -8.354) 13.552 8.134 ( -0.291 -0.000 3.721) 3.732 9.350 ( 0.324 0.000 -8.440) 8.447 9.848 ( -0.841 -0.000 11.299) 11.330 10.690 ( 0.015 0.000 -1.642) 1.642 ======================= Grid point 114 (46/125) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 13.823 -0.666 5.847) 15.024 1.625 ( 10.778 -14.573 15.495) 23.846 1.838 ( -19.147 3.624 7.055) 20.725 2.105 ( -7.660 -3.034 -1.925) 8.461 2.216 ( -11.774 4.154 4.075) 13.133 2.468 ( -0.093 -8.381 4.986) 9.753 2.645 ( -0.666 1.395 -9.252) 9.380 3.001 ( 1.394 3.859 -4.688) 6.229 3.030 ( 1.529 5.607 -6.648) 8.831 3.116 ( 1.379 1.189 -2.813) 3.351 3.364 ( -3.412 -2.419 -3.454) 5.424 3.467 ( -2.377 -3.761 -8.099) 9.241 3.640 ( 0.072 -0.744 -3.249) 3.334 3.794 ( 8.474 4.847 5.651) 11.280 3.995 ( 12.862 0.477 4.097) 13.507 4.032 ( 3.098 -1.578 9.605) 10.215 4.240 ( -2.862 1.374 -1.685) 3.594 4.604 ( 19.492 0.347 -3.634) 19.831 4.940 ( -11.030 -2.024 2.273) 11.443 5.730 ( -13.621 2.854 -5.752) 15.059 8.132 ( -0.260 -0.137 3.889) 3.900 9.361 ( 0.280 -0.881 -8.271) 8.323 9.827 ( -0.231 1.669 9.656) 9.802 10.723 ( -0.198 -4.010 -2.097) 4.530 ======================= Grid point 115 (47/125) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 4.670 -3.970 0.752) 6.175 1.575 ( -7.403 2.765 6.081) 9.971 1.926 ( 6.419 -8.731 9.499) 14.411 2.064 ( -8.361 -1.960 2.288) 8.887 2.094 ( -6.314 -6.843 2.921) 9.758 2.568 ( 1.998 3.284 -10.317) 11.010 2.639 ( -1.378 -7.477 -0.369) 7.611 2.893 ( 1.638 9.088 -4.831) 10.421 3.008 ( -0.362 0.222 -1.726) 1.778 3.104 ( -1.685 0.288 -0.723) 1.856 3.317 ( -1.904 -1.402 1.462) 2.780 3.565 ( 0.824 -2.980 -10.672) 11.110 3.648 ( -0.344 1.634 -2.132) 2.708 3.744 ( 1.980 4.353 5.741) 7.471 4.076 ( 2.613 -0.368 7.184) 7.653 4.144 ( 6.668 0.779 -0.805) 6.761 4.192 ( 4.177 2.416 0.894) 4.908 4.784 ( 11.930 1.797 -1.683) 12.181 4.862 ( -7.354 -2.991 0.565) 7.959 5.537 ( -11.234 2.572 -3.492) 12.042 8.133 ( -0.162 -0.316 4.319) 4.333 9.380 ( 0.119 -1.243 -6.746) 6.861 9.799 ( -0.013 1.703 7.045) 7.248 10.796 ( -0.126 -5.612 -3.194) 6.459 ======================= Grid point 116 (48/125) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 0.000 11.422 9.941) 15.142 1.780 ( -0.000 -9.836 -5.305) 11.175 1.963 ( -0.000 -1.502 1.144) 1.888 2.143 ( -0.000 -8.159 0.239) 8.162 2.167 ( -0.000 -2.537 -0.017) 2.537 2.496 ( 0.000 2.691 -8.811) 9.213 2.745 ( -0.000 -4.452 -1.414) 4.671 2.812 ( 0.000 2.445 -0.954) 2.625 3.004 ( -0.000 -0.318 -1.929) 1.955 3.110 ( -0.000 -3.108 0.920) 3.241 3.364 ( -0.000 -4.960 1.182) 5.099 3.456 ( 0.000 14.274 7.801) 16.267 3.631 ( -0.000 -0.595 -6.286) 6.314 3.765 ( -0.000 -1.799 -4.371) 4.727 4.090 ( 0.000 4.630 -1.809) 4.971 4.116 ( -0.000 -2.247 4.158) 4.726 4.238 ( 0.000 1.442 1.796) 2.303 4.824 ( -0.000 -2.566 1.513) 2.979 4.848 ( 0.000 3.094 -1.902) 3.631 5.443 ( 0.000 1.035 -2.428) 2.640 8.139 ( -0.000 -0.677 5.107) 5.152 9.399 ( -0.000 -1.077 -4.900) 5.017 9.778 ( 0.000 1.017 4.489) 4.603 10.882 ( -0.000 -5.529 -4.616) 7.203 ======================= Grid point 123 (49/125) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 10.193 0.000 12.307) 15.980 1.581 ( 8.822 0.000 11.837) 14.763 1.688 ( -11.465 -0.000 9.558) 14.927 1.990 ( -7.346 -0.000 -2.094) 7.639 2.142 ( -9.371 -0.000 3.158) 9.888 2.383 ( 0.226 0.000 7.438) 7.442 2.650 ( -0.308 -0.000 -8.633) 8.639 3.008 ( -0.270 -0.000 -1.613) 1.636 3.099 ( 1.748 0.000 -3.253) 3.693 3.232 ( 3.256 0.000 -11.184) 11.648 3.299 ( 1.181 0.000 -8.558) 8.639 3.348 ( -8.002 -0.000 -3.882) 8.894 3.635 ( 0.013 0.000 -3.034) 3.034 3.908 ( 3.417 0.000 8.450) 9.114 4.038 ( 1.355 0.000 10.411) 10.499 4.162 ( 11.550 0.000 -0.470) 11.559 4.235 ( 1.606 0.000 0.004) 1.606 4.790 ( -11.473 -0.000 2.958) 11.848 4.832 ( 18.027 0.000 -5.033) 18.716 5.584 ( -14.206 -0.000 -4.505) 14.903 8.130 ( -0.104 -0.000 3.698) 3.699 9.357 ( 0.179 0.000 -9.352) 9.354 9.838 ( -0.133 -0.000 10.323) 10.324 10.690 ( 0.011 0.000 -1.639) 1.639 ======================= Grid point 124 (50/125) ======================= q-point: (-0.44 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( -0.000 -0.435 5.074) 5.092 1.589 ( 0.000 3.965 10.219) 10.962 1.804 ( -0.000 -14.227 14.643) 20.416 1.964 ( -0.000 -2.926 -1.407) 3.247 2.033 ( 0.000 4.716 3.298) 5.755 2.471 ( -0.000 -9.608 5.485) 11.064 2.636 ( 0.000 1.835 -9.802) 9.972 3.006 ( -0.000 -0.014 -1.536) 1.536 3.087 ( 0.000 13.391 -9.692) 16.530 3.105 ( 0.000 0.676 -2.302) 2.399 3.281 ( -0.000 -0.594 0.398) 0.715 3.465 ( -0.000 -9.922 -13.290) 16.585 3.641 ( -0.000 -0.849 -3.468) 3.570 3.864 ( 0.000 7.091 10.401) 12.588 4.068 ( -0.000 -1.907 9.828) 10.012 4.187 ( 0.000 1.647 -4.524) 4.815 4.280 ( 0.000 1.131 2.534) 2.775 4.729 ( -0.000 -2.446 3.018) 3.884 4.938 ( 0.000 1.939 -5.201) 5.551 5.478 ( 0.000 0.855 -3.269) 3.379 8.129 ( -0.000 -0.073 3.830) 3.830 9.364 ( -0.000 -0.838 -8.691) 8.731 9.825 ( 0.000 1.527 9.292) 9.417 10.721 ( -0.000 -3.810 -2.055) 4.329 ======================= Grid point 166 (51/125) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 0.000 0.000 18.360) 18.360 1.215 ( 0.000 0.000 29.167) 29.167 1.389 ( 0.000 0.000 31.857) 31.857 2.197 ( 0.000 0.000 -6.872) 6.872 2.437 ( 0.000 0.000 -14.510) 14.510 2.595 ( 0.000 0.000 -5.207) 5.207 2.612 ( 0.000 0.000 -16.719) 16.719 2.862 ( 0.000 0.000 -7.554) 7.554 3.051 ( 0.000 0.000 0.076) 0.076 3.246 ( 0.000 0.000 1.023) 1.023 3.326 ( 0.000 0.000 1.094) 1.094 3.507 ( 0.000 0.000 -2.757) 2.757 3.579 ( 0.000 0.000 -1.210) 1.210 3.725 ( 0.000 0.000 8.670) 8.670 3.935 ( 0.000 0.000 3.020) 3.020 4.065 ( 0.000 0.000 -1.846) 1.846 4.463 ( 0.000 0.000 -0.998) 0.998 4.611 ( 0.000 0.000 -1.993) 1.993 4.841 ( 0.000 0.000 6.668) 6.668 5.407 ( 0.000 0.000 -3.178) 3.178 8.274 ( 0.000 0.000 8.005) 8.005 9.262 ( 0.000 0.000 -7.438) 7.438 10.256 ( 0.000 0.000 3.809) 3.809 10.650 ( 0.000 0.000 -2.660) 2.660 ======================= Grid point 167 (52/125) ======================= q-point: ( 0.11 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 16.355 -2.815 16.666) 23.519 1.022 ( 5.921 12.310 27.813) 30.986 1.697 ( 2.870 -23.061 26.145) 34.980 2.256 ( 5.672 -2.477 -6.357) 8.872 2.367 ( 1.648 7.225 -13.584) 15.474 2.573 ( -0.801 1.179 -6.896) 7.042 2.702 ( 1.329 -7.406 -16.185) 17.849 2.865 ( -3.933 -2.343 -6.815) 8.210 3.022 ( -1.785 3.386 0.005) 3.828 3.158 ( -3.432 6.425 2.937) 7.854 3.279 ( 1.092 3.982 1.169) 4.292 3.503 ( -1.532 1.794 -3.536) 4.251 3.579 ( -1.754 -0.841 -0.720) 2.074 3.797 ( 3.188 -6.112 6.166) 9.249 3.931 ( 1.770 2.281 2.932) 4.115 3.994 ( -10.807 -0.002 -0.625) 10.825 4.409 ( -3.911 3.392 -1.120) 5.297 4.602 ( -6.588 -3.609 -2.338) 7.867 4.905 ( 9.387 -0.492 5.528) 10.905 5.455 ( 8.123 0.646 -4.317) 9.222 8.292 ( -0.443 -2.358 7.708) 8.073 9.264 ( -0.784 -0.946 -7.360) 7.461 10.151 ( -1.584 9.449 7.149) 11.954 10.714 ( -0.810 -6.325 -5.855) 8.657 ======================= Grid point 168 (53/125) ======================= q-point: ( 0.22 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 5.135 -2.917 17.145) 18.134 1.232 ( 25.131 -5.600 11.992) 28.403 2.039 ( 3.174 -15.052 16.527) 22.578 2.242 ( 2.028 6.963 -9.402) 11.875 2.429 ( 7.914 -4.240 -6.148) 10.881 2.551 ( 0.183 0.744 -9.391) 9.423 2.789 ( -5.310 -1.708 -4.122) 6.936 2.853 ( -1.168 -4.100 -8.828) 9.804 2.915 ( -2.220 4.336 -2.163) 5.329 3.067 ( -1.308 2.739 0.239) 3.045 3.213 ( 3.151 8.070 1.415) 8.778 3.451 ( -4.333 -0.526 -3.347) 5.501 3.563 ( -3.554 -1.108 -2.242) 4.345 3.817 ( -15.159 0.276 1.782) 15.265 3.922 ( 3.818 -0.637 1.397) 4.115 3.951 ( 3.794 -1.748 5.629) 7.010 4.297 ( -5.137 4.003 -1.265) 6.634 4.564 ( -8.988 -2.859 -2.503) 9.758 5.038 ( 10.443 -1.397 3.377) 11.064 5.538 ( 8.989 2.041 -4.859) 10.420 8.319 ( -1.103 -1.911 7.879) 8.182 9.273 ( -0.999 -1.612 -7.294) 7.536 10.001 ( -0.920 7.755 8.582) 11.604 10.778 ( -1.838 -3.863 -8.338) 9.371 ======================= Grid point 169 (54/125) ======================= q-point: ( 0.33 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( 5.699 -13.841 3.457) 15.362 1.601 ( 21.171 -6.514 8.380) 23.682 2.078 ( 1.104 9.358 -5.489) 10.905 2.276 ( 3.845 -3.703 2.864) 6.058 2.493 ( -1.953 -0.159 -4.710) 5.101 2.555 ( 0.403 2.780 -6.835) 7.390 2.753 ( 0.641 -0.378 -3.280) 3.363 2.858 ( -3.568 2.851 0.011) 4.567 2.902 ( -1.859 -6.399 4.247) 7.902 3.065 ( 2.339 -2.916 -10.443) 11.092 3.135 ( 3.375 5.785 2.173) 7.041 3.429 ( -3.507 -2.323 -5.123) 6.628 3.523 ( -5.666 0.162 -3.747) 6.795 3.647 ( -11.224 1.090 2.898) 11.644 3.930 ( 3.806 2.831 2.080) 5.179 4.059 ( 3.638 -3.752 4.565) 6.939 4.192 ( -3.339 2.415 -1.028) 4.247 4.484 ( -9.432 -0.412 -1.061) 9.501 5.166 ( 7.359 -1.742 1.520) 7.714 5.589 ( 6.021 2.429 -3.920) 7.584 8.323 ( -1.226 -0.615 8.565) 8.674 9.288 ( -0.708 -1.527 -7.352) 7.542 9.903 ( -0.180 4.353 7.271) 8.476 10.796 ( -1.716 -1.459 -9.233) 9.503 ======================= Grid point 170 (55/125) ======================= q-point: ( 0.44 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 4.826 -15.167 -4.476) 16.534 1.750 ( -0.249 8.240 -2.226) 8.539 2.020 ( 8.958 0.905 1.293) 9.095 2.371 ( 6.445 -2.741 0.970) 7.071 2.439 ( -3.842 1.390 -0.191) 4.090 2.496 ( -2.396 2.659 -3.556) 5.046 2.646 ( -7.321 4.924 -2.241) 9.103 2.880 ( 6.008 -2.081 -4.404) 7.735 2.957 ( -4.501 -1.464 -1.578) 4.989 3.133 ( 2.701 -1.286 -8.655) 9.158 3.165 ( 3.507 -3.234 6.476) 8.044 3.406 ( -6.026 1.595 2.563) 6.739 3.457 ( -0.290 -0.885 -5.583) 5.660 3.550 ( -3.659 1.111 -4.127) 5.626 3.929 ( 1.895 1.537 0.182) 2.447 4.086 ( -1.928 -0.061 4.495) 4.892 4.213 ( 5.179 -1.903 -0.332) 5.527 4.375 ( -7.334 1.286 1.915) 7.688 5.245 ( 2.626 -0.867 0.354) 2.788 5.606 ( 2.042 1.142 -2.878) 3.709 8.317 ( -0.529 -0.049 8.979) 8.995 9.300 ( -0.240 -0.624 -7.430) 7.460 9.860 ( 0.025 1.358 6.002) 6.154 10.794 ( -0.685 -0.306 -9.562) 9.591 ======================= Grid point 176 (56/125) ======================= q-point: ( 0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 21.433 0.000 13.919) 25.556 1.250 ( 3.417 0.000 28.298) 28.503 1.527 ( 13.746 0.000 26.329) 29.702 2.323 ( 9.086 0.000 -6.539) 11.194 2.484 ( 3.836 0.000 -15.144) 15.622 2.535 ( -3.072 -0.000 -8.848) 9.366 2.672 ( 3.522 0.000 -12.226) 12.723 2.785 ( -6.212 -0.000 -4.569) 7.711 3.027 ( -2.197 -0.000 -0.458) 2.244 3.198 ( -7.654 -0.000 2.594) 8.081 3.203 ( -3.272 -0.000 1.607) 3.646 3.559 ( -0.458 -0.000 -4.582) 4.605 3.589 ( 3.883 0.000 -1.959) 4.349 3.723 ( -7.513 -0.000 7.306) 10.480 3.865 ( -6.402 -0.000 2.684) 6.942 3.983 ( 3.407 0.000 2.025) 3.964 4.407 ( -2.943 -0.000 -1.973) 3.543 4.463 ( -10.725 -0.000 -2.086) 10.926 5.014 ( 9.777 0.000 5.026) 10.993 5.580 ( 11.165 0.000 -7.525) 13.465 8.267 ( -0.526 -0.000 7.797) 7.815 9.243 ( -1.434 -0.000 -7.343) 7.481 10.202 ( -4.015 -0.000 6.531) 7.667 10.648 ( -0.159 -0.000 -2.779) 2.784 ======================= Grid point 177 (57/125) ======================= q-point: ( 0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 8.293 10.879 24.476) 28.039 1.432 ( 19.531 -5.928 12.492) 23.930 1.865 ( 12.879 -15.203 19.871) 28.140 2.377 ( 2.268 6.187 -11.814) 13.528 2.463 ( 3.567 -0.494 -4.083) 5.444 2.563 ( 1.710 -0.586 -11.553) 11.694 2.694 ( -6.161 -0.851 -2.536) 6.717 2.792 ( 3.949 -4.843 -11.377) 12.980 2.960 ( -2.688 3.980 -1.625) 5.071 3.066 ( -5.665 2.824 2.060) 6.657 3.229 ( -4.925 -5.077 -0.341) 7.081 3.482 ( -3.607 8.378 2.893) 9.569 3.550 ( 0.454 1.383 -4.990) 5.198 3.646 ( -8.494 -0.733 2.650) 8.928 3.916 ( 4.453 -4.755 2.971) 7.161 4.009 ( 3.151 1.346 2.444) 4.209 4.292 ( -6.831 3.730 -1.626) 7.951 4.419 ( -6.801 -3.591 -2.212) 8.003 5.117 ( 6.719 -1.026 4.018) 7.896 5.676 ( 8.210 2.331 -8.462) 12.019 8.275 ( -0.947 -1.769 7.562) 7.823 9.236 ( -1.464 -1.288 -7.450) 7.701 10.097 ( -2.738 6.613 8.777) 11.325 10.689 ( -1.119 -4.615 -4.636) 6.636 ======================= Grid point 178 (58/125) ======================= q-point: ( 0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 9.941 -0.965 14.427) 17.547 1.731 ( 15.752 -5.652 8.237) 18.652 2.165 ( 6.054 -6.679 9.935) 13.415 2.291 ( 1.256 5.307 -10.445) 11.783 2.446 ( -6.248 0.726 -1.309) 6.425 2.586 ( 0.084 1.629 -7.670) 7.841 2.673 ( -3.264 -5.188 1.658) 6.349 2.851 ( 2.787 1.086 -5.129) 5.938 2.868 ( -9.670 3.017 2.702) 10.484 3.040 ( 3.928 -4.163 -9.575) 11.155 3.245 ( -0.163 -1.161 -3.673) 3.855 3.365 ( -0.402 3.245 2.420) 4.068 3.521 ( 0.781 3.528 -2.879) 4.620 3.579 ( -2.664 0.527 1.693) 3.200 3.983 ( -1.138 0.894 -2.168) 2.607 4.057 ( 4.944 -2.477 6.007) 8.165 4.197 ( -0.749 1.589 -0.784) 1.924 4.381 ( -6.294 -1.142 -0.936) 6.465 5.191 ( 2.216 -1.899 2.719) 3.988 5.694 ( 3.339 3.728 -6.760) 8.411 8.289 ( -1.337 -1.633 7.814) 8.093 9.249 ( -0.993 -2.199 -7.693) 8.062 9.978 ( -0.968 5.910 8.619) 10.496 10.737 ( -1.539 -3.531 -6.659) 7.693 ======================= Grid point 179 (59/125) ======================= q-point: ( 0.44 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 9.685 -9.968 2.948) 14.208 1.887 ( 5.259 4.597 0.422) 6.998 2.110 ( -3.972 6.707 -2.588) 8.213 2.343 ( -4.967 -3.004 -2.423) 6.290 2.378 ( 0.962 -4.631 4.858) 6.780 2.483 ( -10.650 4.892 1.703) 11.843 2.649 ( -1.356 2.682 -3.915) 4.936 2.817 ( -4.359 -7.008 0.710) 8.284 2.907 ( 3.705 -1.260 -4.778) 6.176 3.130 ( 0.762 -2.210 -8.330) 8.652 3.262 ( 7.118 3.675 -0.102) 8.012 3.381 ( 2.088 -3.309 -3.054) 4.963 3.496 ( 5.634 3.110 1.735) 6.665 3.551 ( 0.099 1.867 -2.835) 3.396 3.926 ( -4.153 1.283 -1.572) 4.623 4.108 ( 3.288 0.920 5.832) 6.758 4.237 ( 1.914 -0.670 -2.718) 3.391 4.337 ( 0.888 -0.736 3.014) 3.227 5.219 ( -2.790 -2.056 1.485) 3.770 5.648 ( -1.319 3.416 -4.584) 5.868 8.296 ( -1.040 -1.262 8.396) 8.554 9.275 ( -0.403 -2.096 -7.752) 8.041 9.898 ( -0.237 3.708 7.088) 8.003 10.765 ( -0.853 -2.205 -8.167) 8.502 ======================= Grid point 180 (60/125) ======================= q-point: (-0.44 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 5.129 -3.599 -4.310) 7.605 1.741 ( 0.725 10.603 -3.698) 11.252 1.901 ( -16.265 4.973 3.967) 17.465 2.302 ( -9.919 1.040 2.106) 10.193 2.380 ( -1.279 -7.371 0.632) 7.507 2.482 ( 1.725 -2.823 -1.928) 3.829 2.664 ( 5.314 -1.811 -2.878) 6.309 2.817 ( -6.226 -0.676 -3.264) 7.063 2.958 ( 1.189 -2.489 -4.578) 5.345 3.127 ( -2.523 0.584 -8.461) 8.848 3.264 ( 3.274 6.345 2.979) 7.737 3.468 ( 1.980 -0.872 -5.945) 6.326 3.521 ( 10.121 2.766 4.828) 11.549 3.583 ( 5.623 -2.632 -3.866) 7.314 3.882 ( -0.735 0.313 1.263) 1.495 4.134 ( 3.510 1.161 5.365) 6.516 4.182 ( -4.780 1.625 -1.195) 5.188 4.457 ( 11.358 -1.845 1.174) 11.566 5.184 ( -7.612 -0.943 0.805) 7.712 5.572 ( -4.920 1.624 -3.146) 6.062 8.308 ( -0.208 -1.309 8.928) 9.026 9.298 ( 0.066 -1.087 -7.513) 7.591 9.859 ( -0.156 1.270 5.927) 6.064 10.789 ( 0.259 -1.522 -9.388) 9.514 ======================= Grid point 181 (61/125) ======================= q-point: (-0.33 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( -1.861 19.337 -4.721) 19.992 1.491 ( -19.334 10.673 11.558) 24.926 1.943 ( 4.317 -10.139 -5.205) 12.188 2.231 ( -5.683 -2.781 -0.171) 6.329 2.470 ( -2.987 -4.757 -0.005) 5.617 2.507 ( 0.082 -0.771 -8.433) 8.468 2.725 ( -1.369 -1.267 -3.713) 4.155 2.815 ( 2.804 -4.691 0.612) 5.499 3.008 ( 0.230 -2.752 -4.165) 4.997 3.067 ( -2.443 3.599 -8.070) 9.168 3.145 ( 1.216 10.602 5.931) 12.209 3.461 ( 0.315 0.358 -8.806) 8.819 3.622 ( 7.762 1.138 -0.024) 7.845 3.706 ( 3.022 -5.860 2.917) 7.210 3.908 ( 7.131 0.987 1.646) 7.385 4.073 ( -3.913 3.503 3.146) 6.122 4.202 ( 4.704 -1.738 1.191) 5.154 4.603 ( 11.058 -0.059 -0.640) 11.077 5.077 ( -11.068 0.688 1.378) 11.174 5.495 ( -6.864 -0.344 -2.960) 7.483 8.329 ( 0.514 -1.105 9.135) 9.216 9.307 ( 0.354 0.164 -7.213) 7.223 9.858 ( -0.125 -1.528 6.012) 6.204 10.816 ( 1.045 -0.836 -10.250) 10.337 ======================= Grid point 182 (62/125) ======================= q-point: (-0.22 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( -2.504 16.076 5.173) 17.072 1.117 ( -14.632 11.506 14.405) 23.537 2.101 ( 1.849 -6.309 -5.499) 8.571 2.203 ( -2.010 3.579 5.096) 6.544 2.414 ( -5.543 3.635 -5.368) 8.529 2.529 ( -0.113 -1.961 -10.730) 10.908 2.808 ( 2.871 -7.285 1.410) 7.956 2.883 ( 1.775 0.901 -2.718) 3.369 2.962 ( -1.465 5.202 -4.126) 6.800 3.025 ( 0.729 0.355 -3.705) 3.793 3.091 ( -0.928 -3.674 0.672) 3.848 3.472 ( 0.678 -0.916 -8.576) 8.652 3.660 ( 4.957 3.297 0.613) 5.985 3.798 ( -1.918 -5.991 4.541) 7.759 3.961 ( -2.086 3.038 4.115) 5.524 4.011 ( 7.924 1.905 -1.937) 8.377 4.302 ( 5.606 -2.993 1.393) 6.506 4.696 ( 7.278 1.961 -1.820) 7.755 4.933 ( -10.400 1.231 3.261) 10.968 5.430 ( -5.862 -0.833 -3.295) 6.776 8.345 ( 0.567 0.132 8.675) 8.695 9.302 ( 0.392 1.050 -7.134) 7.222 9.906 ( 0.075 -5.007 7.344) 8.889 10.830 ( 0.990 0.792 -10.525) 10.601 ======================= Grid point 183 (63/125) ======================= q-point: (-0.11 0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 0.000 9.127 18.138) 20.305 0.903 ( 0.000 2.860 19.177) 19.389 2.012 ( 0.000 18.471 18.359) 26.043 2.215 ( -0.000 -6.355 -8.135) 10.323 2.310 ( 0.000 3.700 -8.771) 9.519 2.553 ( -0.000 -1.404 -8.173) 8.293 2.815 ( 0.000 7.393 -16.167) 17.777 2.916 ( 0.000 0.580 -4.084) 4.125 2.961 ( -0.000 -6.539 -0.072) 6.539 3.071 ( -0.000 -6.251 1.758) 6.493 3.161 ( -0.000 -6.217 2.050) 6.546 3.499 ( -0.000 -1.668 -7.874) 8.049 3.636 ( 0.000 3.589 0.845) 3.687 3.850 ( 0.000 0.736 4.026) 4.093 3.883 ( 0.000 0.614 5.920) 5.952 4.060 ( -0.000 -0.091 -3.244) 3.246 4.388 ( -0.000 -3.270 0.352) 3.289 4.698 ( 0.000 3.448 -2.460) 4.236 4.849 ( 0.000 0.661 5.483) 5.522 5.401 ( -0.000 -0.387 -3.223) 3.246 8.332 ( 0.000 2.026 7.856) 8.113 9.286 ( 0.000 1.316 -7.263) 7.381 10.012 ( -0.000 -8.764 8.430) 12.160 10.803 ( 0.000 3.904 -9.528) 10.297 ======================= Grid point 186 (64/125) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( 8.023 0.000 25.299) 26.540 1.431 ( 11.726 0.000 19.935) 23.128 1.957 ( 17.643 0.000 9.021) 19.816 2.428 ( -4.332 -0.000 -11.284) 12.087 2.459 ( -2.025 -0.000 -1.489) 2.513 2.558 ( -1.585 -0.000 -1.918) 2.488 2.671 ( 1.859 0.000 -12.619) 12.755 2.832 ( 9.901 0.000 -10.308) 14.293 2.924 ( -10.190 -0.000 1.093) 10.248 3.055 ( -4.244 -0.000 0.324) 4.256 3.084 ( -5.474 -0.000 0.514) 5.498 3.485 ( -1.292 -0.000 5.935) 6.074 3.539 ( -0.866 -0.000 -5.461) 5.529 3.686 ( 3.047 0.000 -3.802) 4.872 3.918 ( 4.574 0.000 4.401) 6.347 4.040 ( 0.654 0.000 2.633) 2.713 4.242 ( -5.085 -0.000 -1.201) 5.225 4.339 ( -3.023 -0.000 -1.521) 3.384 5.159 ( 2.149 0.000 4.246) 4.759 5.765 ( 3.586 0.000 -10.294) 10.901 8.253 ( -0.655 -0.000 7.357) 7.386 9.208 ( -1.464 -0.000 -7.765) 7.901 10.113 ( -3.345 -0.000 9.195) 9.785 10.645 ( -0.134 -0.000 -3.003) 3.006 ======================= Grid point 187 (65/125) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 11.320 9.925 20.519) 25.450 1.738 ( 9.782 -12.269 16.271) 22.604 2.135 ( 5.401 -4.523 5.269) 8.797 2.314 ( -10.182 2.479 -3.531) 11.058 2.416 ( -3.784 3.104 -6.833) 8.405 2.561 ( -0.795 -4.547 3.929) 6.062 2.661 ( -2.286 6.532 -6.878) 9.757 2.767 ( -9.227 0.874 -0.572) 9.286 2.915 ( 3.483 1.447 -4.787) 6.095 3.030 ( 3.199 -2.781 -5.979) 7.329 3.140 ( -0.325 -7.242 -5.010) 8.812 3.481 ( 4.612 4.638 -0.732) 6.582 3.561 ( 3.402 -0.454 -2.046) 3.996 3.636 ( -0.032 4.655 0.523) 4.684 3.966 ( -0.067 0.599 0.098) 0.611 4.083 ( 5.910 -2.255 5.684) 8.504 4.228 ( 3.504 0.385 -2.447) 4.292 4.314 ( -2.878 -0.859 0.124) 3.007 5.164 ( -2.729 -1.080 3.837) 4.831 5.754 ( -1.864 2.494 -9.002) 9.525 8.255 ( -0.800 -1.074 7.289) 7.411 9.206 ( -1.039 -1.669 -8.205) 8.438 10.044 ( -1.765 4.323 9.399) 10.495 10.670 ( -0.532 -3.111 -4.054) 5.138 ======================= Grid point 188 (66/125) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 12.130 0.319 11.287) 16.572 1.964 ( 5.860 -3.651 7.938) 10.521 2.103 ( -12.753 4.190 2.870) 13.727 2.232 ( -6.066 -2.523 -0.455) 6.585 2.336 ( 0.793 -1.018 -2.108) 2.472 2.430 ( -13.142 7.022 4.385) 15.532 2.658 ( 0.835 -5.850 1.491) 6.094 2.721 ( 0.773 1.875 -7.363) 7.637 2.937 ( 2.380 0.334 -4.292) 4.919 3.090 ( -0.807 -2.535 -4.913) 5.587 3.273 ( 2.623 -6.803 -11.256) 13.411 3.436 ( 0.700 3.553 2.373) 4.330 3.549 ( -0.205 0.883 -5.876) 5.946 3.677 ( 11.885 3.347 4.323) 13.082 3.940 ( 2.559 3.133 0.040) 4.046 4.157 ( 3.707 0.041 6.742) 7.694 4.233 ( -2.821 1.639 -2.888) 4.357 4.385 ( 11.800 -2.825 0.370) 12.139 5.130 ( -7.280 -1.885 3.030) 8.107 5.660 ( -6.284 3.297 -6.541) 9.651 8.263 ( -0.857 -1.363 7.637) 7.805 9.232 ( -0.489 -2.698 -8.369) 8.807 9.960 ( -0.560 4.712 8.398) 9.645 10.713 ( -0.547 -3.273 -5.863) 6.737 ======================= Grid point 189 (67/125) ======================= q-point: ( 0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 10.469 -6.258 2.195) 12.393 1.809 ( -15.536 8.242 9.752) 20.109 1.970 ( 1.958 12.482 -6.824) 14.359 2.208 ( -10.958 3.104 1.984) 11.561 2.226 ( -3.719 -7.717 2.542) 8.935 2.443 ( 2.216 -5.591 2.055) 6.355 2.703 ( 2.392 0.459 -3.888) 4.588 2.734 ( -2.354 -3.003 -3.553) 5.214 2.947 ( 0.295 -0.141 -4.440) 4.452 3.095 ( -2.205 -0.833 -5.858) 6.314 3.349 ( 2.003 0.072 -8.666) 8.895 3.458 ( 0.762 -4.111 2.351) 4.796 3.549 ( -1.035 -0.898 -5.511) 5.678 3.718 ( 8.553 6.355 5.306) 11.904 3.966 ( 9.275 2.486 0.227) 9.605 4.158 ( -3.478 2.634 -0.821) 4.440 4.194 ( 4.242 0.439 5.948) 7.319 4.577 ( 14.292 -1.521 -0.513) 14.381 5.057 ( -10.493 -1.817 2.170) 10.868 5.529 ( -8.487 2.325 -4.435) 9.854 8.279 ( -0.484 -1.762 8.278) 8.478 9.270 ( -0.076 -2.513 -8.031) 8.415 9.893 ( -0.192 3.442 6.899) 7.712 10.756 ( -0.031 -2.848 -7.823) 8.325 ======================= Grid point 190 (68/125) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -10.804 12.211 13.467) 21.147 1.652 ( 0.957 14.593 -6.338) 15.939 1.890 ( 8.079 -4.698 -4.121) 10.214 2.091 ( -9.043 -3.025 -0.751) 9.565 2.329 ( -2.293 -8.725 2.520) 9.367 2.503 ( 0.438 -0.752 -4.258) 4.346 2.705 ( -1.472 0.530 -4.069) 4.359 2.777 ( 2.077 -4.326 -0.646) 4.842 2.966 ( -0.049 -2.191 -4.687) 5.174 3.071 ( -1.632 1.062 -7.937) 8.173 3.326 ( 1.984 7.431 -2.193) 7.998 3.478 ( 0.194 2.214 -6.307) 6.687 3.578 ( -2.486 -7.193 6.290) 9.873 3.731 ( 4.986 1.949 2.028) 5.724 4.017 ( 3.044 1.749 0.124) 3.514 4.093 ( 0.655 3.006 -1.797) 3.563 4.256 ( 6.884 -0.089 5.679) 8.924 4.727 ( 9.799 0.395 -0.636) 9.827 4.953 ( -10.089 -0.422 2.074) 10.308 5.419 ( -6.503 0.339 -3.509) 7.397 8.306 ( -0.016 -2.105 8.970) 9.214 9.301 ( 0.095 -1.391 -7.450) 7.579 9.855 ( -0.108 1.259 5.845) 5.980 10.798 ( 0.318 -2.347 -9.590) 9.878 ======================= Grid point 191 (69/125) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.000 13.613 16.144) 21.117 1.360 ( 0.000 20.995 -4.463) 21.464 2.035 ( -0.000 -3.985 -2.933) 4.948 2.137 ( -0.000 -9.424 -3.050) 9.905 2.402 ( -0.000 -2.048 -1.404) 2.483 2.508 ( -0.000 -0.438 -8.511) 8.522 2.718 ( -0.000 -4.371 -1.078) 4.503 2.864 ( -0.000 -4.552 2.070) 5.001 2.989 ( 0.000 0.830 -11.490) 11.520 3.044 ( -0.000 -0.418 -3.495) 3.519 3.171 ( 0.000 12.378 4.430) 13.147 3.464 ( -0.000 -0.148 -9.192) 9.193 3.680 ( -0.000 -7.544 6.561) 9.998 3.735 ( 0.000 2.141 0.950) 2.343 3.991 ( 0.000 2.487 2.592) 3.592 4.074 ( 0.000 1.381 -4.428) 4.638 4.314 ( -0.000 -1.141 4.390) 4.535 4.772 ( 0.000 1.566 -1.257) 2.008 4.878 ( 0.000 0.862 3.220) 3.334 5.384 ( -0.000 -0.623 -3.378) 3.435 8.336 ( -0.000 -1.574 9.225) 9.358 9.312 ( -0.000 -0.045 -7.102) 7.102 9.856 ( -0.000 -1.626 5.998) 6.214 10.830 ( -0.000 -1.342 -10.681) 10.765 ======================= Grid point 196 (70/125) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 11.020 0.000 21.015) 23.729 1.670 ( 9.533 0.000 18.942) 21.206 2.118 ( -2.595 -0.000 0.798) 2.715 2.190 ( -14.113 -0.000 3.509) 14.543 2.415 ( -3.124 -0.000 -7.422) 8.052 2.508 ( 0.054 0.000 5.142) 5.143 2.585 ( -13.908 -0.000 4.024) 14.479 2.805 ( 5.526 0.000 -14.294) 15.325 2.956 ( 1.081 0.000 -3.929) 4.075 3.028 ( 1.602 0.000 -2.858) 3.277 3.093 ( 3.299 0.000 -6.960) 7.702 3.509 ( -3.518 -0.000 -5.414) 6.456 3.599 ( -7.717 -0.000 -2.867) 8.232 3.702 ( 16.470 0.000 3.126) 16.764 4.015 ( 3.799 0.000 0.623) 3.850 4.141 ( 6.797 0.000 7.601) 10.197 4.280 ( -1.691 -0.000 1.917) 2.556 4.311 ( 12.026 0.000 -5.621) 13.275 5.099 ( -7.288 -0.000 4.308) 8.466 5.719 ( -7.408 -0.000 -8.888) 11.570 8.240 ( -0.415 -0.000 7.015) 7.027 9.182 ( -0.811 -0.000 -8.791) 8.828 10.058 ( -1.539 -0.000 9.695) 9.816 10.643 ( -0.016 -0.000 -3.132) 3.132 ======================= Grid point 197 (71/125) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 11.452 8.536 16.451) 21.786 1.924 ( 6.319 -9.460 12.960) 17.245 2.003 ( -13.182 3.418 8.719) 16.170 2.110 ( -4.704 -5.118 3.370) 7.725 2.317 ( -8.304 2.628 4.099) 9.626 2.430 ( -4.603 5.434 -6.728) 9.797 2.566 ( 0.051 -5.641 2.299) 6.092 2.810 ( 3.611 4.972 -11.053) 12.647 2.960 ( 0.519 0.281 -3.483) 3.532 3.055 ( 0.118 -1.043 -3.734) 3.879 3.193 ( 2.636 -7.045 -9.685) 12.264 3.421 ( -7.686 0.804 0.306) 7.734 3.548 ( -1.039 0.346 -6.162) 6.259 3.872 ( 13.582 2.296 2.823) 14.061 4.039 ( 4.524 1.818 -2.218) 5.356 4.196 ( 3.216 -0.202 7.455) 8.122 4.251 ( 0.961 2.952 3.014) 4.327 4.515 ( 17.929 -2.156 -4.672) 18.653 5.004 ( -10.641 -1.130 4.192) 11.492 5.598 ( -10.984 1.572 -7.127) 13.188 8.241 ( -0.374 -0.623 7.086) 7.123 9.190 ( -0.433 -1.930 -9.085) 9.298 10.017 ( -0.668 3.355 9.308) 9.917 10.664 ( -0.111 -2.493 -3.882) 4.615 ======================= Grid point 198 (72/125) ======================= q-point: ( 0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 8.896 0.832 8.895) 12.608 1.791 ( -8.597 7.455 12.250) 16.719 2.063 ( -0.339 -6.805 3.791) 7.797 2.084 ( -5.334 3.342 3.643) 7.273 2.221 ( -3.521 5.074 1.259) 6.303 2.371 ( 1.098 -3.954 -1.193) 4.273 2.648 ( -0.621 -5.020 -0.974) 5.151 2.766 ( 1.598 4.102 -7.838) 8.990 2.954 ( -0.221 0.761 -3.760) 3.842 3.061 ( -1.074 -0.971 -3.948) 4.205 3.319 ( 1.054 -5.666 -12.536) 13.797 3.376 ( -2.766 -3.445 4.951) 6.636 3.541 ( -0.104 0.008 -7.590) 7.590 3.901 ( 5.215 6.884 6.221) 10.644 4.061 ( 1.231 1.045 -4.208) 4.507 4.201 ( 0.887 3.027 2.231) 3.863 4.269 ( 8.524 1.304 7.226) 11.251 4.725 ( 13.530 -0.587 -3.519) 13.992 4.906 ( -9.987 -2.110 3.573) 10.815 5.450 ( -9.642 1.370 -5.132) 11.008 8.251 ( -0.262 -1.220 7.518) 7.621 9.226 ( -0.116 -2.977 -8.803) 9.293 9.952 ( -0.167 4.308 8.213) 9.276 10.708 ( -0.058 -3.289 -5.646) 6.535 ======================= Grid point 199 (73/125) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 0.000 10.861 14.099) 17.798 1.726 ( -0.000 -4.299 0.662) 4.350 2.001 ( 0.000 1.777 3.237) 3.693 2.039 ( 0.000 13.115 -8.837) 15.815 2.179 ( -0.000 -8.866 3.473) 9.522 2.469 ( -0.000 -4.862 1.642) 5.132 2.693 ( -0.000 -1.473 -3.779) 4.056 2.745 ( -0.000 -0.641 -3.895) 3.948 2.946 ( -0.000 -0.328 -4.111) 4.124 3.067 ( -0.000 -0.444 -5.500) 5.518 3.377 ( -0.000 -1.220 -12.157) 12.218 3.447 ( -0.000 -6.888 6.983) 9.808 3.530 ( 0.000 2.087 -6.422) 6.753 3.822 ( 0.000 6.388 7.792) 10.076 4.044 ( 0.000 1.313 -2.839) 3.128 4.157 ( 0.000 3.653 -0.037) 3.654 4.314 ( 0.000 0.772 6.289) 6.337 4.806 ( 0.000 0.756 -2.182) 2.309 4.869 ( -0.000 -1.647 3.145) 3.550 5.378 ( 0.000 0.332 -4.123) 4.136 8.274 ( -0.000 -1.948 8.247) 8.474 9.269 ( -0.000 -2.669 -8.101) 8.529 9.891 ( 0.000 3.406 6.822) 7.625 10.757 ( -0.000 -3.131 -7.802) 8.407 ======================= Grid point 206 (74/125) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 9.470 0.000 18.447) 20.736 1.856 ( 6.809 0.000 14.024) 15.590 1.912 ( -7.305 -0.000 11.899) 13.962 1.998 ( -5.973 -0.000 4.126) 7.260 2.233 ( -9.910 -0.000 6.055) 11.613 2.443 ( -1.164 -0.000 -10.835) 10.897 2.515 ( 0.098 0.000 5.068) 5.069 2.910 ( 4.101 0.000 -15.557) 16.088 2.961 ( -0.071 -0.000 -3.070) 3.070 3.053 ( -0.653 -0.000 -4.654) 4.700 3.148 ( 1.269 0.000 -7.098) 7.210 3.337 ( -6.146 -0.000 1.658) 6.366 3.543 ( -0.285 -0.000 -6.451) 6.457 4.016 ( 7.098 0.000 2.740) 7.609 4.078 ( 0.920 0.000 -6.321) 6.387 4.218 ( 1.251 0.000 7.158) 7.266 4.332 ( 7.574 0.000 7.448) 10.623 4.706 ( 16.248 0.000 -7.149) 17.751 4.868 ( -10.750 -0.000 4.831) 11.786 5.475 ( -11.352 -0.000 -6.177) 12.924 8.234 ( -0.120 -0.000 6.886) 6.887 9.170 ( -0.233 -0.000 -9.550) 9.553 10.038 ( -0.377 -0.000 9.612) 9.620 10.643 ( 0.019 0.000 -3.148) 3.148 ======================= Grid point 207 (75/125) ======================= q-point: (-0.44 -0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 0.000 8.271 14.941) 17.078 1.832 ( 0.000 4.146 13.261) 13.894 1.968 ( -0.000 -3.710 2.116) 4.271 2.114 ( -0.000 -11.966 16.256) 20.185 2.124 ( 0.000 4.369 5.843) 7.296 2.406 ( 0.000 3.872 -11.907) 12.521 2.563 ( -0.000 -5.259 2.947) 6.028 2.867 ( 0.000 6.934 -12.766) 14.528 2.960 ( 0.000 0.203 -3.195) 3.202 3.045 ( -0.000 -0.250 -3.704) 3.712 3.226 ( -0.000 -6.992 -10.597) 12.696 3.314 ( -0.000 -1.817 3.490) 3.935 3.541 ( 0.000 0.053 -6.968) 6.968 4.023 ( 0.000 4.402 5.128) 6.759 4.073 ( 0.000 0.543 -6.803) 6.825 4.226 ( 0.000 0.176 5.930) 5.933 4.370 ( 0.000 2.570 6.461) 6.954 4.807 ( -0.000 -1.636 4.752) 5.026 4.814 ( -0.000 -0.183 -6.721) 6.724 5.394 ( 0.000 0.465 -5.075) 5.096 8.237 ( -0.000 -0.477 7.027) 7.044 9.185 ( -0.000 -2.024 -9.437) 9.652 10.010 ( 0.000 3.138 9.220) 9.740 10.663 ( -0.000 -2.375 -3.840) 4.515 ======================= Grid point 249 (76/125) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 0.000 0.000 18.314) 18.314 1.746 ( 0.000 0.000 24.478) 24.478 1.929 ( 0.000 0.000 21.901) 21.901 2.015 ( 0.000 0.000 -11.674) 11.674 2.190 ( 0.000 0.000 -10.052) 10.052 2.312 ( 0.000 0.000 -13.423) 13.423 2.508 ( 0.000 0.000 -3.121) 3.121 2.732 ( 0.000 0.000 -5.493) 5.493 3.076 ( 0.000 0.000 2.467) 2.467 3.268 ( 0.000 0.000 1.007) 1.007 3.305 ( 0.000 0.000 -2.862) 2.862 3.384 ( 0.000 0.000 -7.271) 7.271 3.604 ( 0.000 0.000 2.383) 2.383 3.868 ( 0.000 0.000 5.997) 5.997 3.987 ( 0.000 0.000 1.916) 1.916 4.000 ( 0.000 0.000 -5.505) 5.505 4.433 ( 0.000 0.000 -1.257) 1.257 4.561 ( 0.000 0.000 -3.116) 3.116 4.979 ( 0.000 0.000 7.210) 7.210 5.332 ( 0.000 0.000 -4.413) 4.413 8.459 ( 0.000 0.000 10.612) 10.612 9.096 ( 0.000 0.000 -9.395) 9.395 10.337 ( 0.000 0.000 4.341) 4.341 10.588 ( 0.000 0.000 -3.643) 3.643 ======================= Grid point 250 (77/125) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 12.812 -4.106 16.994) 21.674 1.565 ( 2.156 15.146 26.223) 30.360 2.081 ( 5.603 -4.480 -8.778) 11.336 2.121 ( 1.953 -10.769 10.464) 15.143 2.147 ( 1.646 2.942 -6.090) 6.961 2.378 ( -0.403 -6.091 -13.435) 14.756 2.480 ( 1.494 3.085 -4.572) 5.714 2.760 ( -1.088 -4.258 -3.854) 5.846 3.043 ( -2.067 3.317 2.236) 4.503 3.191 ( -4.204 5.631 0.033) 7.027 3.272 ( 0.275 2.361 -1.112) 2.624 3.385 ( 1.614 2.625 -6.205) 6.927 3.601 ( -3.428 -1.652 2.125) 4.358 3.903 ( 1.712 -2.679 4.295) 5.343 3.946 ( -7.465 0.861 -3.383) 8.240 3.997 ( 2.102 0.438 1.940) 2.894 4.391 ( -5.131 1.204 -0.455) 5.290 4.539 ( -7.008 -2.662 -3.909) 8.454 5.026 ( 7.620 0.189 6.548) 10.049 5.369 ( 6.296 0.307 -4.679) 7.851 8.470 ( -0.547 -1.715 10.204) 10.362 9.098 ( -0.727 -0.908 -9.427) 9.499 10.275 ( -0.834 6.373 5.880) 8.711 10.606 ( -0.411 -1.854 -5.414) 5.738 ======================= Grid point 251 (78/125) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 5.385 4.885 21.728) 22.912 1.505 ( 16.970 -2.220 16.183) 23.554 2.083 ( 0.900 4.857 -4.187) 6.476 2.236 ( 5.735 -5.054 -6.732) 10.186 2.291 ( 4.204 -4.948 -1.712) 6.715 2.383 ( 0.331 3.622 -4.770) 5.998 2.546 ( 4.208 -5.923 -13.733) 15.537 2.839 ( -1.462 -7.321 -1.708) 7.658 2.915 ( -5.529 6.340 3.249) 9.018 3.081 ( -2.160 3.982 0.109) 4.532 3.220 ( 1.299 6.045 0.037) 6.183 3.352 ( 0.598 2.515 -4.389) 5.094 3.567 ( -7.413 -1.999 1.783) 7.882 3.811 ( -11.208 1.485 -2.361) 11.550 3.967 ( 1.197 -1.457 2.982) 3.529 4.036 ( 4.255 -1.557 2.840) 5.348 4.299 ( -6.082 1.795 1.264) 6.466 4.494 ( -8.847 -3.486 -4.486) 10.514 5.125 ( 9.080 -0.137 5.267) 10.498 5.445 ( 7.736 0.789 -4.810) 9.144 8.490 ( -1.111 -1.960 9.620) 9.880 9.106 ( -1.097 -1.500 -9.586) 9.764 10.158 ( -0.716 7.239 7.700) 10.593 10.618 ( -0.894 -0.518 -8.080) 8.145 ======================= Grid point 252 (79/125) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 4.526 -0.145 15.842) 16.477 1.783 ( 13.200 -4.774 9.944) 17.202 2.004 ( 2.608 6.391 -0.702) 6.938 2.294 ( 0.525 -0.792 -7.888) 7.945 2.344 ( 4.220 2.197 -0.356) 4.771 2.443 ( 5.207 -4.097 -6.577) 9.335 2.675 ( 1.904 -1.334 -7.717) 8.059 2.758 ( 0.559 2.232 -7.634) 7.973 2.926 ( -3.192 -1.305 -1.297) 3.684 2.997 ( -3.803 2.266 1.275) 4.607 3.144 ( 1.038 3.489 -1.165) 3.822 3.342 ( 1.655 0.164 -2.463) 2.971 3.498 ( -9.367 -1.694 1.271) 9.603 3.667 ( -9.496 1.529 -0.860) 9.656 3.974 ( 0.148 0.871 2.856) 2.990 4.125 ( 4.497 -2.677 1.166) 5.362 4.218 ( -4.070 0.789 3.670) 5.536 4.447 ( -7.260 -2.370 -2.587) 8.063 5.221 ( 6.614 -0.446 3.993) 7.739 5.509 ( 5.601 0.969 -4.356) 7.161 8.500 ( -1.232 -1.146 9.538) 9.686 9.117 ( -0.953 -1.415 -9.884) 10.031 10.056 ( -0.256 5.216 8.262) 9.774 10.606 ( -0.876 0.506 -9.942) 9.993 ======================= Grid point 253 (80/125) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 3.950 -5.288 5.750) 8.754 1.755 ( -3.495 7.169 4.119) 8.976 2.090 ( 7.721 -1.642 2.853) 8.393 2.329 ( 1.911 -2.690 -4.880) 5.891 2.412 ( 3.615 0.797 -0.878) 3.805 2.472 ( 2.857 -1.113 2.601) 4.021 2.624 ( -5.448 2.763 -2.808) 6.723 2.825 ( -2.074 2.325 -2.549) 4.026 2.854 ( 5.302 -0.847 -11.141) 12.367 2.934 ( -3.981 0.915 -4.626) 6.171 3.156 ( 1.738 -1.216 -5.975) 6.340 3.345 ( -1.905 1.428 -7.325) 7.702 3.460 ( -1.504 -4.092 4.875) 6.540 3.552 ( -5.067 2.839 1.723) 6.058 3.960 ( -0.301 0.513 2.892) 2.953 4.168 ( -0.186 0.391 -0.205) 0.479 4.217 ( 1.651 -1.689 4.361) 4.959 4.404 ( -3.494 -0.549 0.823) 3.631 5.279 ( 2.380 -0.262 3.129) 3.940 5.541 ( 1.984 0.458 -3.798) 4.310 8.500 ( -0.549 -0.318 9.725) 9.745 9.125 ( -0.375 -0.581 -10.140) 10.164 10.000 ( -0.020 1.861 8.171) 8.380 10.591 ( -0.357 0.351 -10.840) 10.852 ======================= Grid point 259 (81/125) ======================= q-point: ( 0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 19.568 0.000 14.262) 24.213 1.769 ( 2.315 0.000 23.991) 24.102 1.995 ( 5.940 0.000 19.004) 19.910 2.147 ( 8.054 0.000 -10.949) 13.592 2.231 ( 3.732 0.000 -10.264) 10.921 2.321 ( 3.054 0.000 -11.608) 12.003 2.518 ( 0.741 0.000 -3.906) 3.976 2.708 ( -2.066 -0.000 -2.615) 3.332 3.041 ( -3.179 -0.000 1.759) 3.634 3.182 ( -7.832 -0.000 -3.730) 8.675 3.241 ( -2.040 -0.000 2.112) 2.936 3.449 ( 2.667 0.000 -6.072) 6.631 3.560 ( -2.499 -0.000 -0.030) 2.499 3.826 ( -12.999 -0.000 0.951) 13.034 3.905 ( 2.164 0.000 3.035) 3.728 4.031 ( 3.122 0.000 1.892) 3.651 4.352 ( -3.810 -0.000 -3.010) 4.855 4.412 ( -10.383 -0.000 -3.027) 10.815 5.123 ( 8.588 0.000 5.963) 10.455 5.459 ( 8.321 0.000 -5.461) 9.953 8.448 ( -0.882 -0.000 10.395) 10.432 9.079 ( -1.389 -0.000 -9.341) 9.443 10.313 ( -1.944 -0.000 5.150) 5.504 10.583 ( -0.380 -0.000 -3.809) 3.828 ======================= Grid point 260 (82/125) ======================= q-point: ( 0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 11.923 5.456 18.341) 22.545 1.710 ( 12.349 5.196 17.693) 22.193 2.168 ( 0.950 1.716 -6.480) 6.770 2.191 ( 4.583 -7.040 8.427) 11.899 2.295 ( 7.454 -2.068 -10.999) 13.447 2.419 ( 4.512 -0.772 -5.110) 6.861 2.543 ( 5.864 -2.428 -9.286) 11.248 2.716 ( -2.461 -4.844 2.202) 5.862 2.947 ( -5.714 5.723 -0.083) 8.088 3.083 ( -5.504 1.356 -1.611) 5.893 3.223 ( -4.446 -1.033 0.832) 4.640 3.445 ( 1.154 2.563 -5.360) 6.052 3.502 ( -2.565 4.213 0.380) 4.947 3.687 ( -10.305 -0.612 1.060) 10.378 3.950 ( 1.454 -1.990 1.460) 2.865 4.066 ( 2.886 -0.467 1.931) 3.503 4.270 ( -5.554 2.129 -0.716) 5.991 4.354 ( -5.456 -3.135 -3.976) 7.443 5.210 ( 6.132 -0.202 5.313) 8.116 5.540 ( 6.440 0.761 -5.962) 8.809 8.448 ( -1.210 -1.481 9.941) 10.123 9.070 ( -1.645 -1.138 -9.424) 9.634 10.244 ( -1.720 5.287 6.677) 8.689 10.592 ( -0.723 -1.321 -5.281) 5.491 ======================= Grid point 261 (83/125) ======================= q-point: ( 0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 7.250 8.620 21.076) 23.897 1.880 ( 11.133 -1.184 7.017) 13.213 2.122 ( 2.267 4.074 -3.996) 6.140 2.288 ( 0.399 -1.422 -0.420) 1.535 2.396 ( 5.170 -1.296 -6.776) 8.621 2.440 ( 0.773 -0.810 -1.440) 1.824 2.694 ( 5.203 -1.640 -7.548) 9.313 2.783 ( -2.513 -3.769 2.184) 5.029 2.826 ( 1.281 -0.893 -4.988) 5.227 2.974 ( -9.337 3.423 2.407) 10.232 3.167 ( -4.316 0.375 -3.305) 5.449 3.404 ( -3.846 1.280 -4.883) 6.346 3.428 ( 4.270 4.281 2.309) 6.472 3.621 ( -1.402 1.154 0.630) 1.922 3.958 ( -2.913 -0.226 -0.002) 2.922 4.127 ( 2.760 -2.956 -0.159) 4.048 4.207 ( -0.763 1.111 2.463) 2.808 4.353 ( -2.212 -2.403 -1.601) 3.638 5.263 ( 2.135 -0.533 4.546) 5.051 5.575 ( 2.602 1.414 -5.552) 6.293 8.460 ( -1.390 -1.874 9.568) 9.849 9.077 ( -1.348 -2.032 -9.755) 10.055 10.139 ( -0.872 6.137 7.930) 10.065 10.596 ( -0.831 -0.425 -7.535) 7.593 ======================= Grid point 262 (84/125) ======================= q-point: ( 0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 7.906 1.886 13.132) 15.444 1.863 ( -0.345 9.264 0.271) 9.274 2.133 ( 0.910 0.720 1.716) 2.072 2.304 ( -0.272 -2.686 -1.159) 2.938 2.425 ( -3.545 1.424 -2.516) 4.575 2.498 ( 6.928 -3.372 3.173) 8.333 2.613 ( -7.448 5.151 -1.293) 9.148 2.813 ( -4.105 1.107 -1.380) 4.470 2.852 ( -5.573 -1.494 -0.141) 5.771 2.898 ( 4.657 -1.937 -13.520) 14.430 3.152 ( -0.411 -1.325 -6.713) 6.855 3.345 ( -1.376 1.457 -7.837) 8.089 3.475 ( 8.263 -0.737 4.681) 9.525 3.604 ( 4.714 4.038 2.081) 6.547 3.927 ( -2.828 -0.941 1.767) 3.465 4.160 ( -1.436 -0.543 -3.574) 3.890 4.233 ( 3.965 -0.469 5.281) 6.621 4.384 ( 2.802 -1.728 1.436) 3.592 5.271 ( -2.462 -0.642 3.784) 4.559 5.558 ( -1.643 1.406 -4.672) 5.148 8.473 ( -1.008 -1.781 9.642) 9.856 9.098 ( -0.652 -2.142 -10.113) 10.358 10.049 ( -0.321 4.608 8.218) 9.427 10.590 ( -0.433 0.114 -9.450) 9.461 ======================= Grid point 263 (85/125) ======================= q-point: (-0.44 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 2.846 5.974 2.421) 7.047 1.747 ( 3.669 1.500 5.557) 6.826 2.027 ( -11.214 5.133 6.182) 13.795 2.340 ( -5.928 0.716 -2.558) 6.496 2.356 ( -2.839 2.463 -1.821) 4.176 2.435 ( -3.299 -2.030 2.809) 4.785 2.644 ( 3.496 -2.075 -1.350) 4.284 2.783 ( -4.393 -0.870 0.360) 4.493 2.812 ( -0.132 -0.772 -11.991) 12.017 2.939 ( 0.788 -0.947 -8.359) 8.450 3.152 ( -1.339 0.086 -8.402) 8.508 3.353 ( 1.869 -0.629 -7.660) 7.910 3.602 ( 9.310 2.681 3.764) 10.393 3.612 ( 9.386 0.322 3.535) 10.035 3.929 ( -0.288 -1.396 3.332) 3.624 4.143 ( -3.122 -0.577 -2.435) 4.001 4.259 ( 3.444 2.005 6.725) 7.817 4.473 ( 8.475 -0.791 0.151) 8.513 5.225 ( -6.822 -0.310 3.437) 7.645 5.502 ( -5.295 0.665 -4.070) 6.711 8.492 ( -0.121 -1.563 9.828) 9.952 9.122 ( 0.084 -1.334 -10.195) 10.282 9.998 ( -0.179 1.662 8.164) 8.333 10.589 ( 0.158 -0.268 -10.779) 10.783 ======================= Grid point 264 (86/125) ======================= q-point: (-0.33 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( -0.913 9.649 7.594) 12.313 1.737 ( -13.533 9.397 13.103) 21.051 1.905 ( 4.362 -7.264 1.198) 8.557 2.233 ( -7.481 -2.230 -1.846) 8.022 2.316 ( -0.087 1.724 -6.487) 6.713 2.431 ( -6.304 2.556 -4.936) 8.405 2.667 ( 1.929 -3.398 -2.996) 4.924 2.750 ( -1.562 3.101 -10.121) 10.700 2.878 ( 0.794 -6.655 -3.329) 7.483 2.985 ( 0.871 -3.717 -3.320) 5.059 3.131 ( -0.514 1.806 -4.907) 5.254 3.354 ( 0.247 1.811 -2.977) 3.493 3.650 ( 9.790 3.511 3.054) 10.840 3.750 ( 7.769 -2.888 1.108) 8.363 3.951 ( 1.019 -0.519 2.902) 3.120 4.098 ( -4.846 0.638 -0.202) 4.892 4.286 ( 6.892 1.360 6.305) 9.439 4.576 ( 9.946 1.468 -2.219) 10.295 5.131 ( -9.695 0.108 4.006) 10.490 5.425 ( -7.349 -0.267 -4.169) 8.453 8.514 ( 0.596 -0.765 9.751) 9.799 9.137 ( 0.511 -0.056 -9.984) 9.997 9.999 ( -0.090 -2.133 8.263) 8.534 10.602 ( 0.552 -0.914 -11.242) 11.292 ======================= Grid point 265 (87/125) ======================= q-point: (-0.22 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( -0.345 1.924 17.355) 17.464 1.431 ( -11.537 9.887 16.524) 22.447 2.026 ( 1.503 -2.872 -1.068) 3.413 2.262 ( -3.666 4.405 -11.137) 12.525 2.275 ( -2.304 -7.097 -0.685) 7.493 2.307 ( -1.393 1.549 -6.167) 6.509 2.618 ( -1.293 6.936 -15.514) 17.043 2.841 ( 3.844 -8.220 1.272) 9.163 2.949 ( -0.805 -0.495 -7.245) 7.307 3.047 ( 1.793 -0.854 2.793) 3.427 3.096 ( -2.429 -3.340 1.809) 4.509 3.340 ( 0.397 -0.040 -3.416) 3.439 3.692 ( 6.007 3.513 2.665) 7.451 3.866 ( 3.686 -3.433 1.331) 5.210 3.964 ( 1.053 -0.017 -0.443) 1.142 4.025 ( -3.592 2.153 1.460) 4.435 4.364 ( 7.171 -0.020 4.352) 8.389 4.641 ( 7.264 3.284 -3.745) 8.807 5.021 ( -8.483 -0.047 5.438) 10.076 5.353 ( -6.001 -0.661 -4.544) 7.556 8.522 ( 0.576 0.757 9.513) 9.561 9.135 ( 0.472 0.976 -9.719) 9.779 10.060 ( 0.097 -5.789 8.326) 10.141 10.623 ( 0.488 -0.790 -10.498) 10.539 ======================= Grid point 266 (88/125) ======================= q-point: (-0.11 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 0.000 8.617 18.168) 20.108 1.359 ( -0.000 -9.176 24.965) 26.598 2.071 ( -0.000 -3.111 -5.920) 6.688 2.132 ( 0.000 6.204 -9.489) 11.337 2.261 ( 0.000 5.526 4.605) 7.193 2.391 ( -0.000 -6.438 -5.103) 8.215 2.495 ( 0.000 7.782 -15.553) 17.392 2.858 ( 0.000 7.700 -3.645) 8.519 2.985 ( -0.000 -6.348 2.352) 6.770 3.122 ( -0.000 -6.973 3.220) 7.680 3.169 ( -0.000 -6.606 -1.253) 6.724 3.357 ( -0.000 -1.425 -5.333) 5.521 3.669 ( 0.000 3.726 2.497) 4.485 3.921 ( -0.000 -0.496 3.371) 3.407 3.972 ( 0.000 1.173 2.945) 3.170 3.980 ( -0.000 -0.790 -4.913) 4.976 4.414 ( -0.000 -0.531 2.124) 2.189 4.630 ( 0.000 3.630 -4.259) 5.596 4.971 ( -0.000 -0.425 6.690) 6.703 5.325 ( -0.000 -0.486 -4.558) 4.583 8.504 ( 0.000 2.009 9.646) 9.853 9.120 ( 0.000 1.303 -9.548) 9.636 10.167 ( -0.000 -7.780 7.588) 10.868 10.629 ( 0.000 0.556 -8.398) 8.417 ======================= Grid point 269 (89/125) ======================= q-point: ( 0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( 14.119 0.000 12.734) 19.013 1.856 ( 5.230 0.000 22.168) 22.777 2.146 ( 4.682 0.000 8.153) 9.402 2.198 ( -1.076 -0.000 -10.302) 10.358 2.384 ( 9.096 0.000 -9.897) 13.442 2.450 ( -0.597 -0.000 -0.088) 0.604 2.619 ( 11.715 0.000 -10.834) 15.956 2.650 ( -1.989 -0.000 5.662) 6.001 2.938 ( -5.885 -0.000 0.393) 5.898 3.009 ( -6.086 -0.000 -5.340) 8.097 3.140 ( -8.353 -0.000 4.353) 9.419 3.432 ( -2.844 -0.000 -5.122) 5.858 3.586 ( 3.304 0.000 -4.643) 5.699 3.593 ( -1.816 -0.000 4.431) 4.789 3.952 ( 1.226 0.000 -0.311) 1.265 4.072 ( -0.861 -0.000 -0.553) 1.024 4.229 ( -2.286 -0.000 0.240) 2.298 4.305 ( -0.406 -0.000 -1.880) 1.924 5.255 ( 1.970 0.000 5.342) 5.694 5.601 ( 2.874 0.000 -6.945) 7.516 8.424 ( -1.094 -0.000 9.891) 9.951 9.040 ( -1.847 -0.000 -9.367) 9.547 10.263 ( -2.111 -0.000 6.587) 6.917 10.574 ( -0.353 -0.000 -4.142) 4.157 ======================= Grid point 270 (90/125) ======================= q-point: ( 0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 8.418 11.954 20.877) 25.487 1.977 ( 8.747 -1.833 8.261) 12.170 2.165 ( -1.098 1.562 -6.556) 6.828 2.236 ( -0.730 -4.661 3.280) 5.746 2.414 ( -4.220 -0.218 2.903) 5.127 2.457 ( 4.832 0.302 -8.718) 9.972 2.669 ( -0.918 -2.139 6.430) 6.838 2.761 ( 5.688 -1.837 -7.145) 9.316 2.845 ( -4.205 1.218 -1.067) 4.506 2.926 ( -4.111 3.333 -2.486) 5.847 3.080 ( -5.257 -3.427 -1.466) 6.444 3.391 ( -2.095 1.231 -6.503) 6.943 3.554 ( 3.045 4.500 0.027) 5.434 3.658 ( 6.128 -0.882 2.181) 6.564 3.941 ( -0.647 1.700 -2.151) 2.817 4.104 ( 3.005 -2.605 -3.738) 5.458 4.231 ( 2.510 0.360 2.982) 3.914 4.323 ( 1.623 -1.647 0.417) 2.350 5.254 ( -2.579 -0.347 5.161) 5.780 5.601 ( -1.702 0.959 -6.849) 7.122 8.421 ( -1.056 -1.166 9.585) 9.713 9.032 ( -1.535 -1.531 -9.594) 9.836 10.207 ( -1.344 4.167 7.504) 8.688 10.578 ( -0.402 -0.800 -5.234) 5.310 ======================= Grid point 271 (91/125) ======================= q-point: ( 0.44 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 9.207 8.745 17.854) 21.909 2.006 ( 2.205 7.398 -2.122) 8.006 2.139 ( -1.489 0.508 4.032) 4.328 2.233 ( -5.323 -1.563 0.706) 5.592 2.399 ( -1.428 -1.618 0.200) 2.167 2.488 ( -3.540 0.574 3.283) 4.862 2.627 ( -1.368 3.306 -1.733) 3.976 2.705 ( -7.778 -2.856 4.909) 9.631 2.854 ( 1.830 1.180 -3.904) 4.470 2.927 ( 3.227 -0.311 -11.425) 11.876 3.099 ( -1.801 -3.541 -6.683) 7.774 3.357 ( -0.468 1.105 -9.127) 9.206 3.543 ( 1.795 -0.572 4.501) 4.880 3.746 ( 10.591 2.647 2.253) 11.146 3.926 ( 2.833 1.201 -0.715) 3.159 4.144 ( 0.617 0.999 -5.528) 5.652 4.281 ( 5.152 -0.419 5.572) 7.600 4.407 ( 7.497 -3.153 1.072) 8.204 5.207 ( -6.860 -0.653 4.778) 8.385 5.538 ( -5.923 1.348 -5.939) 8.495 8.433 ( -0.905 -1.832 9.546) 9.762 9.051 ( -0.845 -2.709 -10.003) 10.398 10.122 ( -0.563 5.329 8.133) 9.740 10.584 ( -0.290 -0.393 -7.231) 7.247 ======================= Grid point 272 (92/125) ======================= q-point: ( 0.56 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 7.724 5.024 8.617) 12.616 1.877 ( 2.134 9.676 1.049) 9.963 2.009 ( -8.525 7.452 8.954) 14.435 2.254 ( -5.559 -2.879 2.915) 6.906 2.335 ( -8.229 0.538 7.176) 10.932 2.391 ( -0.108 1.687 -6.992) 7.193 2.638 ( -0.442 -0.801 -4.101) 4.201 2.719 ( -0.046 -3.856 3.184) 5.001 2.834 ( 0.735 2.020 -7.331) 7.640 2.938 ( -0.306 0.558 -9.488) 9.509 3.125 ( -0.962 -1.740 -10.726) 10.908 3.359 ( 0.985 -0.810 -9.341) 9.428 3.611 ( 0.963 -5.517 6.907) 8.892 3.799 ( 9.406 5.213 2.406) 11.019 3.971 ( 6.350 0.723 0.449) 6.406 4.109 ( -2.027 1.957 -3.321) 4.355 4.337 ( 6.033 1.004 7.457) 9.644 4.567 ( 11.800 -2.100 -0.788) 12.011 5.122 ( -9.811 -0.690 4.372) 10.763 5.436 ( -8.446 0.887 -5.005) 9.858 8.457 ( -0.431 -2.372 9.802) 10.094 9.089 ( -0.171 -2.836 -10.249) 10.635 10.042 ( -0.232 4.333 8.245) 9.318 10.586 ( 0.012 -0.238 -9.325) 9.328 ======================= Grid point 273 (93/125) ======================= q-point: (-0.33 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 1.518 13.472 1.809) 13.677 1.766 ( -8.159 10.633 13.750) 19.202 1.895 ( 7.862 -3.331 4.101) 9.472 2.126 ( -9.051 1.340 3.746) 9.887 2.348 ( 0.037 1.329 -6.696) 6.826 2.372 ( -3.023 -2.270 -1.780) 4.178 2.625 ( -0.805 -1.998 -3.548) 4.151 2.791 ( 1.464 -0.013 -3.786) 4.059 2.812 ( -0.078 -0.988 -6.808) 6.879 2.939 ( -0.329 -2.160 -5.699) 6.103 3.136 ( -0.227 -0.602 -10.487) 10.507 3.378 ( 0.511 0.229 -6.225) 6.250 3.712 ( 0.235 -6.537 6.799) 9.435 3.814 ( 7.047 5.153 4.488) 9.816 4.011 ( 2.641 1.284 -0.715) 3.022 4.052 ( -2.513 1.725 -2.199) 3.759 4.396 ( 7.343 1.586 7.924) 10.919 4.704 ( 9.095 0.544 -1.892) 9.306 5.018 ( -8.946 -0.364 4.464) 10.004 5.338 ( -7.030 -0.198 -4.727) 8.473 8.492 ( 0.047 -2.383 9.972) 10.253 9.126 ( 0.140 -1.835 -10.152) 10.318 9.994 ( -0.113 1.591 8.217) 8.370 10.594 ( 0.182 -0.684 -10.958) 10.981 ======================= Grid point 274 (94/125) ======================= q-point: (-0.22 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 0.000 10.966 8.176) 13.678 1.538 ( 0.000 12.075 16.466) 20.419 2.029 ( 0.000 0.632 2.483) 2.562 2.092 ( -0.000 -11.107 -2.601) 11.408 2.321 ( 0.000 1.655 -7.716) 7.892 2.328 ( 0.000 4.558 -6.317) 7.789 2.693 ( -0.000 -0.605 -10.716) 10.733 2.746 ( -0.000 -1.994 -1.693) 2.616 2.880 ( -0.000 -4.851 -4.166) 6.394 2.993 ( -0.000 -4.742 -3.258) 5.753 3.125 ( 0.000 2.481 -4.936) 5.524 3.359 ( 0.000 2.021 -2.666) 3.346 3.788 ( 0.000 4.109 4.259) 5.918 3.807 ( -0.000 -5.683 6.121) 8.353 3.999 ( 0.000 2.663 -3.141) 4.118 4.015 ( 0.000 0.021 -0.146) 0.148 4.424 ( 0.000 1.219 6.415) 6.530 4.734 ( 0.000 2.620 -2.771) 3.813 4.963 ( -0.000 -0.142 5.292) 5.294 5.303 ( -0.000 -0.825 -4.791) 4.861 8.522 ( -0.000 -1.190 9.791) 9.863 9.143 ( -0.000 -0.298 -9.898) 9.903 9.998 ( -0.000 -2.267 8.320) 8.623 10.610 ( -0.000 -1.150 -11.494) 11.551 ======================= Grid point 279 (95/125) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 7.145 0.000 12.079) 14.034 2.001 ( 7.440 0.000 18.143) 19.610 2.164 ( -1.729 -0.000 -5.395) 5.665 2.173 ( -1.067 -0.000 4.729) 4.848 2.349 ( -6.294 -0.000 2.713) 6.854 2.486 ( 1.466 0.000 -7.316) 7.461 2.671 ( 0.898 0.000 1.674) 1.899 2.705 ( -11.529 -0.000 5.783) 12.898 2.857 ( 4.434 0.000 -6.298) 7.702 2.954 ( 0.796 0.000 -5.020) 5.083 2.992 ( -1.993 -0.000 -2.286) 3.033 3.380 ( -1.452 -0.000 -7.945) 8.077 3.560 ( -6.097 -0.000 -0.043) 6.097 3.773 ( 14.199 0.000 3.500) 14.624 3.954 ( -0.616 -0.000 -4.923) 4.961 4.183 ( 12.760 0.000 -6.166) 14.171 4.268 ( 4.124 0.000 4.237) 5.912 4.333 ( 2.996 0.000 2.342) 3.802 5.196 ( -6.988 -0.000 5.501) 8.894 5.562 ( -6.354 -0.000 -7.226) 9.622 8.403 ( -0.688 -0.000 9.406) 9.432 9.002 ( -1.349 -0.000 -9.584) 9.679 10.225 ( -1.166 -0.000 7.548) 7.637 10.569 ( -0.100 -0.000 -4.376) 4.377 ======================= Grid point 280 (96/125) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 8.451 10.836 17.718) 22.422 2.085 ( -0.192 -2.246 5.142) 5.614 2.115 ( -2.752 3.078 1.392) 4.357 2.194 ( -1.750 2.433 1.733) 3.462 2.328 ( -1.204 -5.260 5.815) 7.933 2.483 ( -3.566 3.803 -0.959) 5.300 2.583 ( -5.689 -2.826 6.293) 8.942 2.655 ( -0.997 1.267 -3.500) 3.854 2.885 ( 0.973 0.644 -4.086) 4.249 2.957 ( 1.265 0.608 -6.690) 6.836 3.025 ( -0.035 -3.809 -6.997) 7.966 3.365 ( -0.396 0.549 -9.327) 9.352 3.494 ( -5.180 -1.475 4.073) 6.753 3.905 ( 7.493 1.538 -2.422) 8.023 3.967 ( 5.310 -0.190 -0.710) 5.361 4.238 ( 4.364 4.531 -3.267) 7.089 4.347 ( 7.737 0.831 5.496) 9.526 4.459 ( 12.839 -4.655 -0.676) 13.674 5.100 ( -10.190 -0.482 5.548) 11.612 5.463 ( -9.685 0.618 -6.607) 11.741 8.404 ( -0.498 -0.923 9.329) 9.388 9.005 ( -0.808 -1.928 -9.833) 10.053 10.186 ( -0.571 3.600 7.967) 8.761 10.574 ( -0.069 -0.564 -5.236) 5.267 ======================= Grid point 281 (97/125) ======================= q-point: ( 0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 6.725 9.035 13.695) 17.732 2.009 ( -2.488 6.376 8.679) 11.053 2.087 ( 0.719 8.788 -0.152) 8.818 2.136 ( -2.322 -5.549 4.510) 7.518 2.271 ( -9.127 4.167 7.608) 12.592 2.423 ( 1.512 0.770 -3.615) 3.993 2.606 ( -2.108 -1.366 -3.097) 3.987 2.670 ( 1.552 -4.031 2.603) 5.043 2.867 ( -0.104 1.812 -4.735) 5.071 2.949 ( -0.267 1.110 -7.308) 7.397 3.081 ( -0.077 -3.114 -11.571) 11.983 3.357 ( 0.166 -0.023 -10.556) 10.558 3.511 ( -1.837 -5.677 7.834) 9.847 3.934 ( 3.084 0.531 -4.122) 5.175 4.017 ( 2.800 2.271 1.768) 4.015 4.198 ( 2.875 5.744 -2.108) 6.760 4.427 ( 7.805 0.583 7.794) 11.046 4.667 ( 11.556 -2.795 -2.353) 12.120 4.994 ( -9.543 -1.014 5.289) 10.958 5.343 ( -8.853 0.421 -5.702) 10.539 8.420 ( -0.274 -1.831 9.557) 9.735 9.039 ( -0.244 -3.195 -10.158) 10.651 10.114 ( -0.175 5.042 8.252) 9.672 10.581 ( -0.015 -0.437 -7.156) 7.169 ======================= Grid point 282 (98/125) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 0.000 9.521 3.520) 10.151 1.872 ( 0.000 9.138 13.234) 16.082 1.971 ( 0.000 6.809 3.955) 7.875 2.102 ( 0.000 3.503 6.890) 7.730 2.261 ( -0.000 -6.904 4.262) 8.114 2.399 ( 0.000 2.908 -8.154) 8.657 2.604 ( -0.000 -0.359 -5.044) 5.057 2.748 ( -0.000 -4.364 2.971) 5.280 2.841 ( 0.000 1.792 -6.438) 6.683 2.927 ( 0.000 0.916 -7.782) 7.835 3.116 ( -0.000 -1.704 -13.060) 13.170 3.371 ( -0.000 -1.229 -9.114) 9.196 3.603 ( -0.000 -7.236 8.322) 11.028 3.949 ( 0.000 5.982 4.845) 7.698 3.978 ( -0.000 -1.923 -3.939) 4.383 4.130 ( 0.000 5.508 -2.248) 5.949 4.467 ( 0.000 1.196 8.482) 8.566 4.765 ( -0.000 -0.691 -2.127) 2.237 4.948 ( -0.000 -1.006 4.871) 4.974 5.285 ( -0.000 -0.245 -5.246) 5.252 8.453 ( -0.000 -2.613 9.883) 10.223 9.088 ( -0.000 -3.123 -10.278) 10.742 10.040 ( 0.000 4.289 8.275) 9.320 10.587 ( -0.000 -0.387 -9.347) 9.355 ======================= Grid point 289 (99/125) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( -1.664 -0.000 5.758) 5.993 2.100 ( -1.845 -0.000 6.201) 6.469 2.201 ( 8.436 0.000 14.110) 16.440 2.207 ( 2.656 0.000 12.852) 13.123 2.244 ( -2.021 -0.000 -3.791) 4.296 2.439 ( -10.739 -0.000 12.567) 16.530 2.543 ( 3.084 0.000 -3.837) 4.923 2.643 ( -2.206 -0.000 -8.327) 8.614 2.895 ( 0.098 0.000 -3.339) 3.341 2.966 ( -0.290 -0.000 -4.449) 4.458 3.004 ( 1.059 0.000 -7.870) 7.941 3.367 ( 0.234 0.000 -8.869) 8.872 3.424 ( -4.051 -0.000 4.452) 6.019 3.924 ( -0.454 -0.000 -8.270) 8.283 4.072 ( 7.172 0.000 2.768) 7.688 4.296 ( 1.141 0.000 0.297) 1.179 4.462 ( 8.013 0.000 5.168) 9.535 4.586 ( 14.589 0.000 -4.160) 15.171 4.975 ( -10.212 -0.000 6.006) 11.847 5.352 ( -9.627 -0.000 -6.359) 11.538 8.393 ( -0.197 -0.000 9.146) 9.149 8.982 ( -0.462 -0.000 -9.781) 9.792 10.209 ( -0.310 -0.000 7.942) 7.948 10.569 ( 0.012 0.000 -4.452) 4.452 ======================= Grid point 290 (100/125) ======================= q-point: (-0.44 -0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( -0.000 -2.975 5.294) 6.073 2.064 ( 0.000 2.595 9.201) 9.560 2.078 ( 0.000 11.155 14.272) 18.114 2.227 ( 0.000 4.932 -3.083) 5.816 2.257 ( 0.000 3.097 7.585) 8.193 2.409 ( -0.000 -4.533 10.323) 11.275 2.575 ( -0.000 -1.090 -1.530) 1.879 2.631 ( -0.000 -1.313 -7.144) 7.264 2.888 ( 0.000 0.994 -3.753) 3.882 2.959 ( 0.000 0.530 -4.958) 4.986 3.034 ( -0.000 -2.862 -9.681) 10.096 3.364 ( 0.000 0.683 -11.084) 11.105 3.425 ( -0.000 -3.484 7.611) 8.370 3.929 ( -0.000 -0.996 -7.843) 7.906 4.091 ( 0.000 2.768 2.756) 3.907 4.281 ( 0.000 2.959 -0.452) 2.993 4.503 ( 0.000 1.669 6.241) 6.460 4.704 ( -0.000 -2.638 -4.037) 4.823 4.912 ( -0.000 -0.920 5.966) 6.036 5.286 ( 0.000 0.133 -5.889) 5.890 8.398 ( -0.000 -0.834 9.245) 9.282 8.996 ( -0.000 -2.100 -9.936) 10.155 10.180 ( 0.000 3.464 8.104) 8.813 10.573 ( -0.000 -0.516 -5.236) 5.262 ======================= Grid point 332 (101/125) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 0.000 0.000 17.493) 17.493 1.747 ( 0.000 0.000 -15.414) 15.414 2.066 ( 0.000 0.000 -2.216) 2.216 2.110 ( 0.000 0.000 -6.619) 6.619 2.128 ( 0.000 0.000 12.499) 12.499 2.195 ( 0.000 0.000 5.005) 5.005 2.504 ( 0.000 0.000 3.784) 3.784 2.630 ( 0.000 0.000 -6.257) 6.257 3.143 ( 0.000 0.000 4.184) 4.184 3.230 ( 0.000 0.000 -4.420) 4.420 3.278 ( 0.000 0.000 -0.059) 0.059 3.284 ( 0.000 0.000 -2.018) 2.018 3.680 ( 0.000 0.000 6.068) 6.068 3.844 ( 0.000 0.000 -9.582) 9.582 3.961 ( 0.000 0.000 3.420) 3.420 4.001 ( 0.000 0.000 -0.661) 0.661 4.438 ( 0.000 0.000 1.883) 1.883 4.494 ( 0.000 0.000 -3.445) 3.445 5.116 ( 0.000 0.000 6.573) 6.573 5.234 ( 0.000 0.000 -5.529) 5.529 8.677 ( 0.000 0.000 11.436) 11.436 8.897 ( 0.000 0.000 -10.803) 10.803 10.424 ( 0.000 0.000 4.477) 4.477 10.510 ( 0.000 0.000 -4.259) 4.259 ======================= Grid point 333 (102/125) ======================= q-point: ( 0.11 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 9.611 -4.167 16.594) 19.624 1.823 ( 7.515 -3.800 -14.685) 16.928 2.002 ( 0.971 11.547 16.443) 20.116 2.067 ( 1.040 0.281 0.642) 1.254 2.151 ( 0.555 -3.726 -8.227) 9.048 2.218 ( 1.101 1.583 -4.559) 4.950 2.502 ( 0.561 0.665 6.605) 6.662 2.664 ( 0.592 -2.774 -7.565) 8.079 3.104 ( -2.692 3.074 3.633) 5.468 3.164 ( -4.751 2.966 -2.120) 5.988 3.267 ( 1.822 2.037 0.742) 2.832 3.300 ( 1.413 0.774 -2.549) 3.016 3.672 ( -4.248 -1.819 5.657) 7.304 3.817 ( -5.333 -0.365 -8.055) 9.668 3.983 ( 2.008 -1.199 2.851) 3.687 4.015 ( 2.414 -0.177 -0.334) 2.443 4.404 ( -6.522 -0.816 1.911) 6.845 4.461 ( -7.186 -1.541 -3.723) 8.238 5.153 ( 6.522 0.369 6.313) 9.084 5.269 ( 6.058 0.320 -5.522) 8.204 8.682 ( -0.658 -1.055 11.201) 11.270 8.899 ( -0.707 -0.820 -10.779) 10.834 10.388 ( -0.547 3.914 5.690) 6.928 10.499 ( -0.417 1.322 -5.582) 5.751 ======================= Grid point 334 (103/125) ======================= q-point: ( 0.22 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 9.912 -2.826 15.549) 18.655 1.858 ( 6.333 7.748 17.214) 19.911 2.000 ( 7.288 -4.173 -13.177) 15.625 2.066 ( 2.080 2.526 0.411) 3.298 2.171 ( 3.947 0.684 -6.401) 7.551 2.273 ( 3.985 -5.231 -10.963) 12.784 2.477 ( 0.186 3.269 7.643) 8.315 2.684 ( -0.879 1.125 -11.792) 11.878 3.006 ( -3.541 3.989 4.367) 6.894 3.069 ( -3.424 3.463 -1.753) 5.176 3.247 ( 1.144 3.130 2.717) 4.300 3.298 ( 0.994 1.024 -2.108) 2.546 3.630 ( -8.249 -1.940 4.711) 9.695 3.734 ( -9.082 0.195 -5.148) 10.442 4.027 ( 1.536 -1.193 2.747) 3.366 4.060 ( 3.446 -1.142 -0.341) 3.646 4.337 ( -7.206 -1.405 2.546) 7.771 4.404 ( -8.409 -3.403 -4.271) 10.027 5.235 ( 8.111 0.341 5.776) 9.964 5.345 ( 7.634 0.463 -5.399) 9.362 8.691 ( -1.159 -1.453 10.784) 10.943 8.905 ( -1.159 -1.285 -10.797) 10.934 10.308 ( -0.608 5.336 7.708) 9.394 10.461 ( -0.635 2.681 -7.917) 8.383 ======================= Grid point 335 (104/125) ======================= q-point: ( 0.33 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 1.983 6.940 16.096) 17.640 1.936 ( -2.421 6.634 -6.454) 9.567 2.012 ( 10.306 -3.928 9.077) 14.285 2.187 ( 10.143 -2.733 0.019) 10.505 2.281 ( 5.339 -5.502 -5.493) 9.431 2.424 ( 6.310 -3.096 -4.134) 8.154 2.446 ( 4.304 -0.974 -2.364) 5.006 2.610 ( -3.660 3.949 -9.671) 11.069 2.919 ( -1.252 4.218 1.859) 4.777 2.975 ( -2.482 4.597 -2.948) 5.999 3.183 ( -2.985 4.217 4.724) 7.001 3.281 ( -1.312 2.121 -4.493) 5.139 3.561 ( -8.092 -2.261 4.112) 9.354 3.630 ( -8.059 -0.179 -2.753) 8.518 4.041 ( -0.631 -0.182 3.713) 3.771 4.106 ( 1.289 -0.694 -2.559) 2.948 4.306 ( -3.188 -2.673 4.558) 6.171 4.386 ( -4.500 -3.693 -3.595) 6.842 5.314 ( 6.030 0.156 5.214) 7.973 5.416 ( 5.688 0.416 -5.078) 7.637 8.698 ( -1.182 -1.115 10.600) 10.724 8.911 ( -1.104 -1.152 -10.951) 11.067 10.226 ( -0.338 4.387 9.128) 10.134 10.412 ( -0.507 2.650 -9.767) 10.133 ======================= Grid point 336 (105/125) ======================= q-point: ( 0.44 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 1.221 2.135 11.174) 11.441 1.823 ( -1.281 3.921 -4.226) 5.905 2.111 ( 1.850 -0.959 7.699) 7.976 2.342 ( 8.099 -2.576 -0.042) 8.499 2.379 ( 0.930 -2.307 -3.894) 4.621 2.476 ( -4.407 3.629 -8.152) 9.952 2.527 ( 6.712 -5.006 3.036) 8.907 2.622 ( 5.039 -2.541 -6.651) 8.723 2.842 ( -1.325 3.440 1.005) 3.821 2.883 ( -1.737 3.740 -2.374) 4.758 3.090 ( -2.329 1.527 1.556) 3.190 3.195 ( -4.733 2.870 -7.462) 9.291 3.539 ( -1.974 -2.053 2.741) 3.953 3.567 ( -3.112 0.279 -0.282) 3.137 4.032 ( -0.688 0.032 4.167) 4.224 4.113 ( -0.254 -0.012 -3.877) 3.886 4.328 ( -0.150 -1.595 5.050) 5.298 4.396 ( -1.220 -1.468 -1.858) 2.664 5.360 ( 2.184 0.031 4.828) 5.299 5.456 ( 2.056 0.171 -4.768) 5.195 8.699 ( -0.512 -0.397 10.638) 10.657 8.914 ( -0.460 -0.460 -11.132) 11.151 10.176 ( -0.084 1.678 9.753) 9.897 10.378 ( -0.182 1.095 -10.710) 10.767 ======================= Grid point 342 (106/125) ======================= q-point: ( 0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 15.480 0.000 14.636) 21.304 1.907 ( 11.083 0.000 -13.149) 17.197 2.099 ( 3.636 0.000 -2.593) 4.466 2.135 ( 3.873 0.000 -6.277) 7.375 2.142 ( 1.209 0.000 11.742) 11.804 2.214 ( 1.340 0.000 3.330) 3.589 2.518 ( 1.080 0.000 4.792) 4.912 2.654 ( 2.187 0.000 -5.290) 5.724 3.082 ( -5.103 -0.000 1.909) 5.449 3.110 ( -7.921 -0.000 -2.019) 8.175 3.283 ( 0.272 0.000 2.321) 2.337 3.344 ( 2.662 0.000 -4.256) 5.020 3.604 ( -5.411 -0.000 4.960) 7.340 3.741 ( -7.672 -0.000 -7.568) 10.777 3.990 ( 0.883 0.000 4.060) 4.154 4.041 ( 2.371 0.000 -1.017) 2.580 4.319 ( -6.354 -0.000 0.104) 6.355 4.352 ( -9.193 -0.000 -2.801) 9.610 5.241 ( 7.789 0.000 5.936) 9.793 5.353 ( 7.590 0.000 -5.516) 9.383 8.663 ( -1.176 -0.000 11.305) 11.366 8.881 ( -1.325 -0.000 -10.752) 10.833 10.410 ( -1.125 -0.000 4.832) 4.961 10.501 ( -0.683 -0.000 -4.484) 4.535 ======================= Grid point 343 (107/125) ======================= q-point: ( 0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 12.549 -1.071 11.853) 17.295 2.021 ( 4.242 -1.501 -8.688) 9.784 2.061 ( 4.229 9.071 14.277) 17.436 2.155 ( 9.136 0.583 -0.256) 9.158 2.229 ( 4.198 0.179 -5.376) 6.824 2.273 ( 8.309 -3.648 -7.559) 11.811 2.518 ( 0.467 1.738 6.269) 6.522 2.692 ( 1.958 -0.134 -7.790) 8.034 2.978 ( -7.957 1.785 3.871) 9.027 3.038 ( -6.104 -0.607 -2.043) 6.466 3.271 ( -1.884 1.074 3.463) 4.086 3.348 ( 0.669 1.945 -4.407) 4.864 3.543 ( -4.365 0.764 4.281) 6.162 3.649 ( -6.748 0.748 -4.961) 8.409 3.999 ( -1.836 -1.634 3.567) 4.331 4.064 ( -0.228 -1.226 -2.202) 2.531 4.264 ( -3.766 -0.241 0.261) 3.783 4.288 ( -3.269 -2.017 -2.351) 4.504 5.319 ( 5.746 0.116 5.668) 8.072 5.429 ( 5.763 0.288 -5.586) 8.031 8.656 ( -1.485 -1.047 11.019) 11.168 8.871 ( -1.636 -0.944 -10.723) 10.888 10.368 ( -1.115 3.484 6.073) 7.089 10.483 ( -0.798 1.321 -5.752) 5.956 ======================= Grid point 344 (108/125) ======================= q-point: ( 0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 4.096 8.710 12.793) 16.009 2.005 ( 0.158 4.591 -0.265) 4.601 2.082 ( 6.369 -0.268 4.661) 7.897 2.263 ( 2.081 -2.453 -4.957) 5.909 2.290 ( 11.822 -1.058 2.503) 12.130 2.473 ( 10.818 -3.059 -5.779) 12.641 2.489 ( 3.241 0.613 -0.807) 3.396 2.644 ( -2.567 5.651 -9.934) 11.714 2.903 ( -5.161 -1.084 4.766) 7.108 2.973 ( -5.473 1.001 -2.406) 6.061 3.184 ( -7.387 3.373 4.505) 9.287 3.291 ( -5.019 2.789 -5.808) 8.167 3.510 ( 2.227 0.852 4.843) 5.398 3.594 ( 0.630 1.386 -3.232) 3.572 3.992 ( -3.847 -2.045 3.370) 5.509 4.072 ( -2.909 -2.373 -4.218) 5.647 4.269 ( 1.928 -1.573 3.054) 3.940 4.319 ( 1.407 -2.782 -2.079) 3.747 5.362 ( 2.082 0.096 5.389) 5.778 5.469 ( 2.199 0.495 -5.430) 5.879 8.660 ( -1.440 -1.647 10.732) 10.952 8.873 ( -1.457 -1.679 -10.840) 11.065 10.292 ( -0.689 4.744 7.810) 9.164 10.445 ( -0.633 2.453 -7.814) 8.215 ======================= Grid point 345 (109/125) ======================= q-point: ( 0.44 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 3.537 8.761 11.016) 14.513 1.907 ( 0.183 7.313 -2.108) 7.613 2.135 ( 2.754 0.606 6.491) 7.077 2.335 ( 0.309 -4.079 -2.018) 4.562 2.383 ( 2.321 -0.706 0.498) 2.477 2.492 ( -3.187 4.842 -8.581) 10.355 2.562 ( 7.011 -1.432 2.123) 7.464 2.650 ( 5.154 -1.367 -7.623) 9.302 2.832 ( -6.871 2.344 2.060) 7.546 2.872 ( -7.387 1.947 -0.250) 7.644 3.075 ( -3.182 0.524 0.887) 3.345 3.181 ( -4.131 2.181 -8.014) 9.276 3.564 ( 7.536 0.197 3.612) 8.359 3.610 ( 6.391 2.389 -1.136) 6.917 3.988 ( -2.583 -2.412 4.092) 5.407 4.076 ( -2.435 -2.209 -4.627) 5.676 4.331 ( 3.985 -1.288 4.113) 5.870 4.385 ( 3.561 -1.939 -1.363) 4.277 5.361 ( -2.203 0.059 5.125) 5.579 5.463 ( -1.949 0.494 -5.124) 5.504 8.673 ( -0.880 -1.806 10.697) 10.884 8.888 ( -0.780 -1.896 -11.077) 11.265 10.219 ( -0.294 3.936 9.076) 9.897 10.402 ( -0.290 2.301 -9.587) 9.863 ======================= Grid point 346 (110/125) ======================= q-point: (-0.44 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 1.679 5.988 9.322) 11.206 1.833 ( 2.116 2.918 -3.567) 5.071 2.124 ( -0.801 2.705 9.240) 9.661 2.301 ( -8.112 4.272 0.816) 9.205 2.377 ( -1.791 -0.485 -1.309) 2.271 2.465 ( -0.059 -0.823 -6.226) 6.281 2.563 ( -5.357 6.721 -3.296) 9.205 2.608 ( -2.247 1.590 -2.024) 3.417 2.780 ( -3.144 -1.605 -0.926) 3.649 2.821 ( -0.676 -4.070 -4.528) 6.125 3.078 ( 0.862 -2.531 2.341) 3.554 3.195 ( 2.970 -2.974 -7.907) 8.954 3.654 ( 9.538 2.071 1.361) 9.855 3.657 ( 9.370 2.255 1.018) 9.691 4.004 ( -1.152 -2.213 4.140) 4.833 4.083 ( -2.211 -1.944 -3.681) 4.713 4.380 ( 4.744 1.261 5.228) 7.171 4.454 ( 6.174 0.278 -2.246) 6.576 5.312 ( -6.222 0.009 5.071) 8.027 5.412 ( -5.746 0.226 -4.996) 7.617 8.694 ( 0.010 -1.479 10.730) 10.832 8.910 ( 0.078 -1.394 -11.188) 11.275 10.174 ( -0.097 1.422 9.785) 9.889 10.376 ( 0.034 0.742 -10.725) 10.751 ======================= Grid point 347 (111/125) ======================= q-point: (-0.33 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( 0.454 0.651 13.684) 13.707 1.871 ( 2.059 -3.793 -9.197) 10.159 1.993 ( -8.555 7.545 12.499) 16.922 2.149 ( -6.093 4.156 -0.603) 7.400 2.304 ( -5.806 5.731 -3.692) 8.954 2.390 ( -3.335 -0.015 8.061) 8.723 2.455 ( -3.411 5.258 -13.113) 14.534 2.601 ( 2.808 -2.060 -10.719) 11.271 2.827 ( -1.119 -6.673 1.822) 7.008 2.904 ( 0.675 -6.257 -4.659) 7.830 3.147 ( 1.310 -3.551 5.198) 6.430 3.265 ( 1.268 -2.189 -5.950) 6.465 3.715 ( 10.124 3.424 2.882) 11.069 3.752 ( 9.916 1.107 -0.867) 10.015 4.016 ( -2.220 -1.430 3.408) 4.311 4.073 ( -3.755 -0.950 -2.254) 4.481 4.413 ( 7.354 2.987 6.080) 9.999 4.514 ( 8.499 2.849 -4.149) 9.877 5.226 ( -8.696 -0.193 5.425) 10.251 5.332 ( -7.979 -0.245 -5.237) 9.548 8.714 ( 0.632 -0.514 10.627) 10.658 8.928 ( 0.609 -0.313 -11.053) 11.074 10.178 ( 0.041 -1.981 9.923) 10.119 10.383 ( 0.250 -1.450 -10.961) 11.059 ======================= Grid point 348 (112/125) ======================= q-point: (-0.22 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 0.475 -4.401 18.490) 19.012 1.748 ( -8.560 7.078 15.324) 18.926 1.995 ( 1.099 -4.365 -14.716) 15.389 2.004 ( -4.733 3.672 -7.679) 9.739 2.158 ( -3.193 4.882 1.912) 6.139 2.334 ( -1.532 6.453 -12.720) 14.346 2.415 ( -0.412 -4.171 9.700) 10.567 2.667 ( 1.241 -2.641 -14.722) 15.008 2.935 ( 0.410 -7.609 3.859) 8.541 3.013 ( 0.864 -6.706 -3.608) 7.664 3.195 ( -0.375 -2.043 5.682) 6.050 3.289 ( 0.099 -0.384 -3.478) 3.501 3.764 ( 6.970 3.705 4.304) 8.990 3.839 ( 7.834 1.141 -3.050) 8.484 3.995 ( -4.001 -0.877 2.348) 4.722 4.030 ( -3.943 0.281 -0.921) 4.059 4.457 ( 7.220 2.776 4.951) 9.184 4.554 ( 7.230 4.013 -4.874) 9.598 5.136 ( -7.231 -0.608 6.134) 9.502 5.253 ( -6.476 -0.674 -5.636) 8.612 8.719 ( 0.570 0.724 10.563) 10.603 8.931 ( 0.538 0.742 -10.851) 10.890 10.232 ( 0.156 -4.808 9.266) 10.440 10.422 ( 0.271 -2.947 -10.028) 10.456 ======================= Grid point 349 (113/125) ======================= q-point: (-0.11 0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 0.000 7.963 16.939) 18.717 1.815 ( -0.000 -11.356 20.253) 23.219 1.862 ( 0.000 6.601 -14.350) 15.796 2.081 ( 0.000 2.570 3.519) 4.357 2.129 ( -0.000 -7.424 -12.162) 14.249 2.229 ( 0.000 5.969 -11.114) 12.616 2.474 ( -0.000 -3.096 8.821) 9.349 2.692 ( 0.000 0.491 -12.059) 12.069 3.047 ( -0.000 -6.140 3.736) 7.188 3.120 ( -0.000 -6.270 -3.399) 7.132 3.214 ( -0.000 -1.651 5.252) 5.506 3.292 ( -0.000 -0.204 -2.721) 2.729 3.745 ( 0.000 3.827 5.433) 6.645 3.868 ( 0.000 1.523 -6.426) 6.604 3.977 ( -0.000 -0.263 2.153) 2.169 4.000 ( 0.000 0.284 -0.004) 0.284 4.467 ( 0.000 1.907 3.242) 3.761 4.542 ( 0.000 3.259 -4.403) 5.478 5.102 ( -0.000 -0.767 6.588) 6.632 5.224 ( -0.000 -0.669 -5.725) 5.764 8.706 ( 0.000 1.399 10.805) 10.895 8.919 ( 0.000 1.159 -10.772) 10.834 10.316 ( -0.000 -5.629 7.689) 9.529 10.469 ( -0.000 -2.796 -7.995) 8.470 ======================= Grid point 352 (114/125) ======================= q-point: ( 0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 9.653 0.000 6.812) 11.815 2.045 ( 2.247 0.000 -5.434) 5.880 2.178 ( 1.771 0.000 8.505) 8.688 2.237 ( 0.224 0.000 0.597) 0.638 2.276 ( 11.339 0.000 1.071) 11.390 2.396 ( 15.603 0.000 -8.639) 17.835 2.538 ( 0.147 0.000 8.266) 8.267 2.732 ( 4.685 0.000 -4.412) 6.435 2.899 ( -10.137 -0.000 -0.696) 10.161 2.936 ( -7.156 -0.000 -1.093) 7.239 3.235 ( -6.525 -0.000 5.120) 8.294 3.335 ( -4.836 -0.000 -4.990) 6.949 3.553 ( 3.168 0.000 1.812) 3.649 3.618 ( 0.899 0.000 -2.495) 2.652 3.955 ( -3.305 -0.000 1.901) 3.813 4.021 ( -4.102 -0.000 -3.852) 5.627 4.247 ( 1.395 0.000 1.220) 1.853 4.272 ( 1.861 0.000 -1.428) 2.346 5.364 ( 1.958 0.000 5.726) 6.052 5.478 ( 2.221 0.000 -5.928) 6.330 8.630 ( -1.530 -0.000 10.948) 11.055 8.843 ( -1.809 -0.000 -10.600) 10.753 10.381 ( -1.230 -0.000 5.596) 5.729 10.485 ( -0.693 -0.000 -4.964) 5.012 ======================= Grid point 353 (115/125) ======================= q-point: ( 0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 5.292 4.501 4.331) 8.187 2.071 ( 2.703 1.260 -2.699) 4.022 2.154 ( 3.311 2.839 8.519) 9.570 2.245 ( -0.975 -0.989 -1.558) 2.087 2.393 ( 6.797 0.710 4.584) 8.229 2.525 ( 1.570 0.458 7.171) 7.355 2.574 ( 12.076 -1.809 -9.384) 15.401 2.717 ( -3.527 6.670 -9.042) 11.776 2.813 ( -2.480 -2.606 4.903) 6.081 2.890 ( -6.563 -2.012 -2.764) 7.400 3.127 ( -9.001 1.717 5.683) 10.782 3.257 ( -6.232 1.735 -7.002) 9.533 3.589 ( 5.311 1.222 3.773) 6.628 3.666 ( 7.533 0.844 -2.529) 7.991 3.929 ( -2.046 -0.967 1.950) 2.987 4.007 ( -0.523 -1.646 -5.194) 5.474 4.286 ( 4.173 -0.984 2.308) 4.869 4.319 ( 3.908 -1.699 -0.951) 4.366 5.362 ( -2.360 0.001 5.742) 6.208 5.476 ( -2.051 0.291 -6.003) 6.351 8.622 ( -1.347 -1.078 10.717) 10.855 8.833 ( -1.560 -1.205 -10.603) 10.785 10.344 ( -0.829 3.024 6.597) 7.304 10.468 ( -0.509 1.313 -6.009) 6.171 ======================= Grid point 354 (116/125) ======================= q-point: ( 0.44 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( 4.095 9.508 6.618) 12.287 2.035 ( 3.066 6.993 0.070) 7.636 2.183 ( 3.155 0.794 5.823) 6.670 2.265 ( -1.613 -4.027 1.227) 4.508 2.379 ( -2.471 1.388 2.969) 4.104 2.546 ( -1.605 5.235 -8.112) 9.788 2.601 ( -0.232 -0.074 4.435) 4.441 2.699 ( 5.253 -0.065 -8.533) 10.021 2.801 ( -3.488 0.425 0.760) 3.595 2.811 ( -5.432 2.736 0.967) 6.159 3.031 ( -4.603 -0.479 1.871) 4.991 3.166 ( -3.359 1.389 -9.574) 10.240 3.648 ( 4.932 -1.362 5.574) 7.566 3.739 ( 8.119 1.534 -3.091) 8.822 3.948 ( 2.410 -1.033 3.201) 4.138 4.035 ( 1.877 -0.203 -5.287) 5.614 4.368 ( 6.216 -1.608 3.297) 7.218 4.410 ( 6.510 -2.579 -0.962) 7.068 5.311 ( -6.460 -0.052 5.665) 8.592 5.424 ( -6.117 0.392 -5.773) 8.420 8.633 ( -0.913 -1.958 10.687) 10.903 8.845 ( -0.931 -2.257 -10.862) 11.133 10.280 ( -0.382 4.323 8.004) 9.105 10.435 ( -0.256 2.284 -7.831) 8.161 ======================= Grid point 355 (117/125) ======================= q-point: ( 0.56 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 3.377 10.603 7.282) 13.299 1.954 ( 3.740 8.006 -1.528) 8.968 2.167 ( -0.689 3.548 9.849) 10.491 2.278 ( -5.732 2.195 0.853) 6.197 2.332 ( -1.656 -1.767 1.531) 2.866 2.461 ( -3.071 2.621 -1.140) 4.195 2.538 ( -5.653 1.183 -0.956) 5.854 2.661 ( -1.359 5.263 -8.124) 9.775 2.751 ( -1.416 1.410 -1.477) 2.484 2.781 ( 0.721 -0.576 -5.279) 5.359 3.033 ( -0.712 -3.592 3.121) 4.812 3.173 ( 1.183 -2.916 -9.169) 9.694 3.733 ( 3.841 -3.137 5.231) 7.208 3.805 ( 7.550 1.374 -1.821) 7.887 3.992 ( 3.227 0.229 1.852) 3.728 4.042 ( 0.222 0.957 -3.172) 3.320 4.463 ( 8.000 -0.099 5.153) 9.516 4.537 ( 9.720 -1.408 -2.480) 10.130 5.222 ( -9.257 -0.147 5.613) 10.827 5.333 ( -8.800 0.181 -5.555) 10.408 8.660 ( -0.301 -2.497 10.837) 11.125 8.877 ( -0.222 -2.650 -11.167) 11.479 10.214 ( -0.146 3.725 9.181) 9.909 10.399 ( -0.038 2.079 -9.632) 9.854 ======================= Grid point 356 (118/125) ======================= q-point: (-0.33 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 1.735 8.424 9.676) 12.946 1.900 ( 3.297 3.824 -6.384) 8.139 2.032 ( -6.042 8.146 11.014) 14.973 2.168 ( -2.779 4.683 0.289) 5.453 2.319 ( -1.492 1.927 1.631) 2.932 2.364 ( -4.396 2.414 7.927) 9.380 2.493 ( -1.178 2.207 -11.084) 11.363 2.613 ( 1.351 0.614 -13.362) 13.444 2.733 ( -1.162 -2.624 1.577) 3.274 2.824 ( 0.231 -4.422 -5.851) 7.337 3.099 ( 0.540 -4.303 5.252) 6.811 3.237 ( 0.822 -3.191 -7.704) 8.379 3.826 ( 3.554 -3.526 4.517) 6.743 3.868 ( 7.918 2.132 0.592) 8.222 3.997 ( -0.581 1.277 -0.367) 1.450 4.010 ( -3.313 0.791 -1.770) 3.839 4.543 ( 7.798 2.036 6.637) 10.440 4.647 ( 8.452 1.360 -4.026) 9.460 5.121 ( -8.241 -0.427 5.795) 10.084 5.235 ( -7.671 -0.423 -5.668) 9.547 8.696 ( 0.123 -2.207 10.840) 11.063 8.914 ( 0.157 -2.023 -11.208) 11.390 10.173 ( -0.045 1.301 9.935) 10.019 10.378 ( 0.062 0.529 -10.906) 10.919 ======================= Grid point 357 (119/125) ======================= q-point: (-0.22 0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( 0.000 1.615 14.611) 14.700 1.843 ( 0.000 10.120 14.403) 17.603 1.923 ( -0.000 -3.334 -13.565) 13.969 2.066 ( 0.000 6.077 -5.039) 7.894 2.230 ( 0.000 6.363 2.790) 6.948 2.356 ( -0.000 -2.746 10.445) 10.799 2.421 ( 0.000 5.848 -13.232) 14.467 2.637 ( -0.000 -2.061 -16.305) 16.435 2.814 ( -0.000 -7.780 4.909) 9.199 2.912 ( -0.000 -6.661 -4.832) 8.229 3.159 ( -0.000 -2.992 5.643) 6.387 3.277 ( -0.000 -1.506 -5.669) 5.866 3.876 ( 0.000 4.602 4.180) 6.217 3.914 ( -0.000 -3.754 4.654) 5.979 3.944 ( 0.000 3.621 -2.838) 4.600 3.986 ( -0.000 -1.902 -2.682) 3.288 4.552 ( 0.000 3.234 6.281) 7.065 4.661 ( 0.000 3.594 -4.714) 5.928 5.078 ( -0.000 -0.765 6.231) 6.278 5.198 ( -0.000 -0.925 -5.885) 5.957 8.722 ( -0.000 -0.862 10.639) 10.674 8.936 ( -0.000 -0.601 -11.013) 11.030 10.178 ( -0.000 -2.122 10.042) 10.264 10.387 ( -0.000 -1.606 -11.130) 11.245 ======================= Grid point 362 (120/125) ======================= q-point: ( 0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 2.539 0.000 -0.512) 2.591 2.113 ( 6.247 0.000 0.630) 6.278 2.210 ( 0.722 0.000 2.389) 2.496 2.211 ( -2.139 -0.000 -0.572) 2.214 2.490 ( 6.380 0.000 8.182) 10.376 2.504 ( -3.139 -0.000 11.932) 12.338 2.680 ( 8.642 0.000 -8.269) 11.961 2.689 ( -7.725 -0.000 -2.656) 8.169 2.795 ( -4.565 -0.000 0.655) 4.612 2.838 ( 3.662 0.000 -5.351) 6.484 3.039 ( -8.411 -0.000 6.613) 10.699 3.205 ( -5.296 -0.000 -9.424) 10.810 3.618 ( -0.674 -0.000 5.759) 5.799 3.752 ( 4.308 0.000 -6.422) 7.733 3.938 ( 6.145 0.000 4.428) 7.574 4.054 ( 9.217 0.000 -6.614) 11.345 4.332 ( 5.709 0.000 2.189) 6.115 4.355 ( 5.211 0.000 -0.088) 5.212 5.310 ( -6.651 -0.000 6.019) 8.970 5.431 ( -6.353 -0.000 -6.339) 8.975 8.600 ( -1.046 -0.000 10.507) 10.559 8.806 ( -1.337 -0.000 -10.378) 10.464 10.359 ( -0.639 -0.000 6.268) 6.300 10.473 ( -0.287 -0.000 -5.368) 5.375 ======================= Grid point 363 (121/125) ======================= q-point: ( 0.44 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 3.151 4.602 2.469) 6.099 2.175 ( 5.185 4.291 -3.633) 7.648 2.181 ( -1.874 -2.898 3.865) 5.182 2.215 ( -0.467 -0.160 1.353) 1.440 2.407 ( -1.139 5.096 9.920) 11.210 2.567 ( -3.087 -0.169 7.666) 8.266 2.586 ( -3.163 2.689 -4.526) 6.141 2.746 ( -0.062 1.013 -5.577) 5.668 2.771 ( 2.846 -1.187 2.533) 3.990 2.847 ( 0.708 2.877 -3.345) 4.468 2.961 ( -5.343 -0.979 3.144) 6.276 3.145 ( -3.141 0.722 -12.033) 12.457 3.619 ( -1.686 -2.815 7.779) 8.443 3.778 ( -0.002 -1.626 -7.995) 8.159 4.032 ( 9.622 1.660 4.882) 10.916 4.139 ( 8.179 3.373 -5.780) 10.568 4.427 ( 8.710 -1.298 2.676) 9.204 4.456 ( 9.449 -2.959 -0.468) 9.913 5.216 ( -9.773 -0.165 6.133) 11.539 5.338 ( -9.488 0.104 -6.279) 11.378 8.599 ( -0.669 -1.142 10.439) 10.522 8.805 ( -0.824 -1.507 -10.463) 10.603 10.332 ( -0.309 2.794 6.992) 7.536 10.461 ( -0.128 1.308 -6.207) 6.345 ======================= Grid point 364 (122/125) ======================= q-point: ( 0.56 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.022 ( 2.996 9.179 4.865) 10.812 2.128 ( 3.913 7.393 -1.824) 8.561 2.192 ( -2.236 2.150 4.699) 5.630 2.214 ( -2.600 -3.189 2.395) 4.761 2.345 ( 1.801 3.275 6.694) 7.667 2.463 ( -5.572 4.468 8.832) 11.358 2.515 ( -2.731 1.706 -4.449) 5.491 2.709 ( -0.686 3.533 -9.529) 10.186 2.792 ( -0.060 3.445 -2.012) 3.990 2.808 ( 1.945 2.076 -3.416) 4.445 2.956 ( -1.989 -4.400 3.891) 6.201 3.138 ( -0.109 -2.232 -11.289) 11.508 3.670 ( -0.627 -5.448 8.082) 9.767 3.819 ( 0.328 -3.556 -6.921) 7.788 4.071 ( 4.232 3.711 3.204) 6.476 4.138 ( 3.779 5.094 -3.516) 7.252 4.553 ( 8.879 -1.129 4.885) 10.197 4.623 ( 10.055 -2.625 -2.565) 10.703 5.107 ( -9.232 -0.465 6.109) 11.080 5.228 ( -8.892 -0.116 -6.079) 10.772 8.619 ( -0.266 -2.208 10.677) 10.906 8.832 ( -0.271 -2.704 -10.864) 11.199 10.275 ( -0.097 4.185 8.168) 9.178 10.433 ( -0.030 2.216 -7.903) 8.208 ======================= Grid point 365 (123/125) ======================= q-point: (-0.33 0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 0.000 11.468 7.183) 13.532 2.034 ( 0.000 9.095 -5.161) 10.458 2.100 ( 0.000 5.765 9.607) 11.204 2.210 ( 0.000 2.035 0.368) 2.068 2.346 ( 0.000 0.451 6.328) 6.344 2.355 ( 0.000 2.695 10.076) 10.430 2.494 ( -0.000 -0.073 -6.792) 6.792 2.648 ( 0.000 3.072 -14.761) 15.077 2.739 ( 0.000 3.218 -1.829) 3.702 2.790 ( -0.000 -0.033 -5.762) 5.762 3.028 ( -0.000 -5.348 5.489) 7.664 3.188 ( -0.000 -3.710 -9.279) 9.993 3.758 ( -0.000 -6.117 7.318) 9.538 3.885 ( -0.000 -4.337 -5.614) 7.094 4.024 ( 0.000 4.948 3.110) 5.844 4.080 ( 0.000 5.200 -2.743) 5.879 4.617 ( 0.000 0.568 6.355) 6.380 4.712 ( -0.000 -0.480 -3.532) 3.564 5.056 ( -0.000 -0.730 5.965) 6.009 5.174 ( -0.000 -0.557 -5.979) 6.005 8.657 ( -0.000 -2.790 10.909) 11.260 8.875 ( -0.000 -2.970 -11.199) 11.586 10.212 ( 0.000 3.687 9.260) 9.967 10.399 ( 0.000 2.010 -9.700) 9.906 ======================= Grid point 372 (124/125) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( -1.868 -0.000 4.774) 5.126 2.155 ( 2.382 0.000 2.110) 3.182 2.201 ( -1.258 -0.000 -0.651) 1.416 2.263 ( 4.321 0.000 -6.479) 7.788 2.433 ( -2.051 -0.000 8.324) 8.573 2.548 ( -3.397 -0.000 -1.728) 3.811 2.584 ( 1.254 0.000 8.103) 8.199 2.733 ( -1.148 -0.000 10.792) 10.853 2.810 ( 3.718 0.000 -5.307) 6.480 2.883 ( 0.608 0.000 -3.875) 3.923 2.894 ( -4.463 -0.000 1.676) 4.768 3.120 ( -1.953 -0.000 -14.690) 14.819 3.573 ( -1.587 -0.000 8.887) 9.028 3.752 ( -0.936 -0.000 -9.140) 9.188 4.142 ( 5.724 0.000 4.413) 7.228 4.238 ( 3.632 0.000 -4.928) 6.122 4.530 ( 9.272 0.000 1.914) 9.467 4.549 ( 11.305 0.000 -0.546) 11.318 5.099 ( -9.656 -0.000 6.497) 11.639 5.226 ( -9.259 -0.000 -6.472) 11.297 8.585 ( -0.330 -0.000 10.204) 10.209 8.786 ( -0.456 -0.000 -10.204) 10.214 10.351 ( -0.148 -0.000 6.613) 6.615 10.470 ( -0.035 -0.000 -5.558) 5.558 ======================= Grid point 373 (125/125) ======================= q-point: (-0.44 -0.56 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.11e-04 2.11e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( -0.000 -2.551 4.302) 5.001 2.152 ( 0.000 4.885 2.631) 5.548 2.175 ( -0.000 -0.077 1.799) 1.801 2.262 ( 0.000 3.889 -6.529) 7.600 2.405 ( 0.000 2.031 6.998) 7.287 2.516 ( 0.000 1.077 -4.287) 4.420 2.522 ( 0.000 7.173 13.558) 15.338 2.743 ( 0.000 0.258 1.067) 1.098 2.835 ( 0.000 2.320 -0.914) 2.494 2.867 ( 0.000 2.398 -3.840) 4.527 2.869 ( -0.000 -3.601 1.349) 3.845 3.112 ( -0.000 -0.719 -14.256) 14.275 3.593 ( -0.000 -3.664 9.015) 9.731 3.767 ( -0.000 -2.599 -8.642) 9.024 4.151 ( 0.000 2.833 3.602) 4.582 4.229 ( 0.000 3.580 -3.976) 5.350 4.599 ( -0.000 -0.782 3.537) 3.623 4.650 ( -0.000 -2.692 -2.090) 3.408 5.036 ( -0.000 -0.422 6.587) 6.600 5.165 ( -0.000 -0.116 -6.440) 6.441 8.592 ( -0.000 -1.175 10.329) 10.396 8.796 ( -0.000 -1.646 -10.399) 10.528 10.329 ( 0.000 2.743 7.132) 7.641 10.460 ( 0.000 1.309 -6.276) 6.411 =================== 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 3/17496 10.0 391.359 343.867 252.182 0.000 0.000 0.000 3/17496 20.0 71.431 60.715 59.422 0.000 0.000 0.000 3/17496 30.0 29.377 25.693 27.888 0.000 0.000 0.000 3/17496 40.0 17.255 15.346 17.735 0.000 0.000 0.000 3/17496 50.0 12.144 10.845 13.043 0.000 0.000 0.000 3/17496 60.0 9.439 8.400 10.381 0.000 0.000 0.000 3/17496 70.0 7.775 6.874 8.670 0.000 0.000 0.000 3/17496 80.0 6.642 5.831 7.475 0.000 0.000 0.000 3/17496 90.0 5.815 5.072 6.591 0.000 0.000 0.000 3/17496 100.0 5.181 4.494 5.908 0.000 0.000 0.000 3/17496 110.0 4.677 4.038 5.364 0.000 0.000 0.000 3/17496 120.0 4.266 3.668 4.918 0.000 0.000 0.000 3/17496 130.0 3.923 3.363 4.545 0.000 0.000 0.000 3/17496 140.0 3.633 3.106 4.228 0.000 0.000 0.000 3/17496 150.0 3.383 2.887 3.954 0.000 0.000 0.000 3/17496 160.0 3.167 2.697 3.715 0.000 0.000 0.000 3/17496 170.0 2.976 2.531 3.504 0.000 0.000 0.000 3/17496 180.0 2.808 2.385 3.317 0.000 0.000 0.000 3/17496 190.0 2.658 2.255 3.149 0.000 0.000 0.000 3/17496 200.0 2.523 2.139 2.997 0.000 0.000 0.000 3/17496 210.0 2.402 2.034 2.860 0.000 0.000 0.000 3/17496 220.0 2.292 1.940 2.735 0.000 0.000 0.000 3/17496 230.0 2.191 1.854 2.620 0.000 0.000 0.000 3/17496 240.0 2.099 1.775 2.515 0.000 0.000 0.000 3/17496 250.0 2.015 1.703 2.418 0.000 0.000 0.000 3/17496 260.0 1.937 1.636 2.328 0.000 0.000 0.000 3/17496 270.0 1.865 1.575 2.245 0.000 0.000 0.000 3/17496 280.0 1.798 1.518 2.167 0.000 0.000 0.000 3/17496 290.0 1.735 1.465 2.095 0.000 0.000 0.000 3/17496 300.0 1.677 1.416 2.027 0.000 0.000 0.000 3/17496 310.0 1.623 1.370 1.963 0.000 0.000 0.000 3/17496 320.0 1.572 1.327 1.904 0.000 0.000 0.000 3/17496 330.0 1.524 1.286 1.848 0.000 0.000 0.000 3/17496 340.0 1.480 1.248 1.795 0.000 0.000 0.000 3/17496 350.0 1.437 1.212 1.745 0.000 0.000 0.000 3/17496 360.0 1.397 1.178 1.697 0.000 0.000 0.000 3/17496 370.0 1.359 1.146 1.653 0.000 0.000 0.000 3/17496 380.0 1.324 1.116 1.610 0.000 0.000 0.000 3/17496 390.0 1.290 1.087 1.570 0.000 0.000 0.000 3/17496 400.0 1.257 1.060 1.531 0.000 0.000 0.000 3/17496 410.0 1.227 1.034 1.495 0.000 0.000 0.000 3/17496 420.0 1.197 1.009 1.460 0.000 0.000 0.000 3/17496 430.0 1.170 0.986 1.427 0.000 0.000 0.000 3/17496 440.0 1.143 0.963 1.395 0.000 0.000 0.000 3/17496 450.0 1.118 0.942 1.364 0.000 0.000 0.000 3/17496 460.0 1.093 0.921 1.335 0.000 0.000 0.000 3/17496 470.0 1.070 0.902 1.307 0.000 0.000 0.000 3/17496 480.0 1.048 0.883 1.280 0.000 0.000 0.000 3/17496 490.0 1.026 0.865 1.255 0.000 0.000 0.000 3/17496 500.0 1.006 0.847 1.230 0.000 0.000 0.000 3/17496 510.0 0.986 0.831 1.206 0.000 0.000 0.000 3/17496 520.0 0.967 0.815 1.183 0.000 0.000 0.000 3/17496 530.0 0.949 0.799 1.161 0.000 0.000 0.000 3/17496 540.0 0.931 0.785 1.140 0.000 0.000 0.000 3/17496 550.0 0.914 0.770 1.120 0.000 0.000 0.000 3/17496 560.0 0.898 0.757 1.100 0.000 0.000 0.000 3/17496 570.0 0.882 0.743 1.081 0.000 0.000 0.000 3/17496 580.0 0.867 0.730 1.063 0.000 0.000 0.000 3/17496 590.0 0.852 0.718 1.045 0.000 0.000 0.000 3/17496 600.0 0.838 0.706 1.028 0.000 0.000 0.000 3/17496 610.0 0.825 0.695 1.011 0.000 0.000 0.000 3/17496 620.0 0.811 0.683 0.995 0.000 0.000 0.000 3/17496 630.0 0.798 0.672 0.979 0.000 0.000 0.000 3/17496 640.0 0.786 0.662 0.964 0.000 0.000 0.000 3/17496 650.0 0.774 0.652 0.950 0.000 0.000 0.000 3/17496 660.0 0.762 0.642 0.935 0.000 0.000 0.000 3/17496 670.0 0.751 0.632 0.922 0.000 0.000 0.000 3/17496 680.0 0.740 0.623 0.908 0.000 0.000 0.000 3/17496 690.0 0.729 0.614 0.895 0.000 0.000 0.000 3/17496 700.0 0.719 0.605 0.882 0.000 0.000 0.000 3/17496 710.0 0.709 0.597 0.870 0.000 0.000 0.000 3/17496 720.0 0.699 0.588 0.858 0.000 0.000 0.000 3/17496 730.0 0.689 0.580 0.847 0.000 0.000 0.000 3/17496 740.0 0.680 0.573 0.835 0.000 0.000 0.000 3/17496 750.0 0.671 0.565 0.824 0.000 0.000 0.000 3/17496 760.0 0.662 0.557 0.813 0.000 0.000 0.000 3/17496 770.0 0.653 0.550 0.803 0.000 0.000 0.000 3/17496 780.0 0.645 0.543 0.793 0.000 0.000 0.000 3/17496 790.0 0.637 0.536 0.783 0.000 0.000 0.000 3/17496 800.0 0.629 0.530 0.773 0.000 0.000 0.000 3/17496 810.0 0.621 0.523 0.764 0.000 0.000 0.000 3/17496 820.0 0.614 0.517 0.754 0.000 0.000 0.000 3/17496 830.0 0.606 0.510 0.745 0.000 0.000 0.000 3/17496 840.0 0.599 0.504 0.737 0.000 0.000 0.000 3/17496 850.0 0.592 0.498 0.728 0.000 0.000 0.000 3/17496 860.0 0.585 0.493 0.720 0.000 0.000 0.000 3/17496 870.0 0.578 0.487 0.711 0.000 0.000 0.000 3/17496 880.0 0.572 0.481 0.703 0.000 0.000 0.000 3/17496 890.0 0.565 0.476 0.696 0.000 0.000 0.000 3/17496 900.0 0.559 0.471 0.688 0.000 0.000 0.000 3/17496 910.0 0.553 0.466 0.680 0.000 0.000 0.000 3/17496 920.0 0.547 0.461 0.673 0.000 0.000 0.000 3/17496 930.0 0.541 0.456 0.666 0.000 0.000 0.000 3/17496 940.0 0.535 0.451 0.659 0.000 0.000 0.000 3/17496 950.0 0.530 0.446 0.652 0.000 0.000 0.000 3/17496 960.0 0.524 0.441 0.645 0.000 0.000 0.000 3/17496 970.0 0.519 0.437 0.639 0.000 0.000 0.000 3/17496 980.0 0.513 0.432 0.632 0.000 0.000 0.000 3/17496 990.0 0.508 0.428 0.626 0.000 0.000 0.000 3/17496 1000.0 0.503 0.424 0.620 0.000 0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:56:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|