----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:00:33]------------------------- 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 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.050042280000000 3.050042280000000 5.884657085000000 b 3.050042280000000 -3.050042280000000 5.884657085000000 c 3.050042280000000 3.050042280000000 -5.884657085000000 Atomic positions (fractional): *1 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 *2 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 *3 Te 0.61340562276980 0.14044810414165 0.03492988752032 127.600 4 Te 0.85955189585835 0.89448178337868 0.47295751862815 127.600 5 Te 0.42152426475052 0.38659437723020 0.52704248137185 127.600 6 Te 0.10551821662132 0.57847573524948 0.96507011247968 127.600 *7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.100084560000001 0.000000000000000 0.000000000000000 b 0.000000000000000 6.100084560000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.769314169999999 Atomic positions (fractional): *1 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 1 *2 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 2 3 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 1 4 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 2 *5 Te 0.78098618444609 0.25394370307424 0.35946191969556 127.600 > 3 6 Te 0.75394370307424 0.71901381555391 0.14053808030444 127.600 > 4 7 Te 0.24605629692576 0.28098618444608 0.14053808030444 127.600 > 5 8 Te 0.21901381555391 0.74605629692576 0.35946191969556 127.600 > 6 9 Te 0.28098618444608 0.75394370307424 0.85946191969556 127.600 > 3 10 Te 0.25394370307424 0.21901381555391 0.64053808030444 127.600 > 4 11 Te 0.74605629692576 0.78098618444609 0.64053808030444 127.600 > 5 12 Te 0.71901381555391 0.24605629692576 0.85946191969556 127.600 > 6 *13 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 14 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.200169120000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.200169120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 23.538628339999999 Atomic positions (fractional): *1 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 1 2 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 1 3 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 1 4 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 1 5 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 1 6 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 1 7 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 1 8 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 1 *9 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 2 10 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 2 11 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 2 12 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 2 13 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 2 14 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 2 15 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 2 16 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 2 17 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 1 18 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 1 19 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 1 20 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 1 21 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 1 22 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 1 23 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 1 24 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 1 25 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 2 26 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 2 27 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 2 28 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 2 29 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 2 30 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 2 31 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 2 32 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 2 *33 Te 0.39049309222304 0.12697185153712 0.17973095984778 127.600 > 3 34 Te 0.89049309222304 0.12697185153712 0.17973095984778 127.600 > 3 35 Te 0.39049309222304 0.62697185153712 0.17973095984778 127.600 > 3 36 Te 0.89049309222304 0.62697185153712 0.17973095984778 127.600 > 3 37 Te 0.39049309222304 0.12697185153712 0.67973095984778 127.600 > 3 38 Te 0.89049309222304 0.12697185153712 0.67973095984778 127.600 > 3 39 Te 0.39049309222304 0.62697185153712 0.67973095984778 127.600 > 3 40 Te 0.89049309222304 0.62697185153712 0.67973095984778 127.600 > 3 41 Te 0.37697185153712 0.35950690777696 0.07026904015222 127.600 > 4 42 Te 0.87697185153712 0.35950690777696 0.07026904015222 127.600 > 4 43 Te 0.37697185153712 0.85950690777696 0.07026904015222 127.600 > 4 44 Te 0.87697185153712 0.85950690777696 0.07026904015222 127.600 > 4 45 Te 0.37697185153712 0.35950690777696 0.57026904015222 127.600 > 4 46 Te 0.87697185153712 0.35950690777696 0.57026904015222 127.600 > 4 47 Te 0.37697185153712 0.85950690777696 0.57026904015222 127.600 > 4 48 Te 0.87697185153712 0.85950690777696 0.57026904015222 127.600 > 4 49 Te 0.12302814846288 0.14049309222304 0.07026904015222 127.600 > 5 50 Te 0.62302814846288 0.14049309222304 0.07026904015222 127.600 > 5 51 Te 0.12302814846288 0.64049309222304 0.07026904015222 127.600 > 5 52 Te 0.62302814846288 0.64049309222304 0.07026904015222 127.600 > 5 53 Te 0.12302814846288 0.14049309222304 0.57026904015222 127.600 > 5 54 Te 0.62302814846288 0.14049309222304 0.57026904015222 127.600 > 5 55 Te 0.12302814846288 0.64049309222304 0.57026904015222 127.600 > 5 56 Te 0.62302814846288 0.64049309222304 0.57026904015222 127.600 > 5 57 Te 0.10950690777696 0.37302814846288 0.17973095984778 127.600 > 6 58 Te 0.60950690777696 0.37302814846288 0.17973095984778 127.600 > 6 59 Te 0.10950690777696 0.87302814846288 0.17973095984778 127.600 > 6 60 Te 0.60950690777696 0.87302814846288 0.17973095984778 127.600 > 6 61 Te 0.10950690777696 0.37302814846288 0.67973095984778 127.600 > 6 62 Te 0.60950690777696 0.37302814846288 0.67973095984778 127.600 > 6 63 Te 0.10950690777696 0.87302814846288 0.67973095984778 127.600 > 6 64 Te 0.60950690777696 0.87302814846288 0.67973095984778 127.600 > 6 65 Te 0.14049309222304 0.37697185153712 0.42973095984778 127.600 > 3 66 Te 0.64049309222304 0.37697185153712 0.42973095984778 127.600 > 3 67 Te 0.14049309222304 0.87697185153712 0.42973095984778 127.600 > 3 68 Te 0.64049309222304 0.87697185153712 0.42973095984778 127.600 > 3 69 Te 0.14049309222304 0.37697185153712 0.92973095984778 127.600 > 3 70 Te 0.64049309222304 0.37697185153712 0.92973095984778 127.600 > 3 71 Te 0.14049309222304 0.87697185153712 0.92973095984778 127.600 > 3 72 Te 0.64049309222304 0.87697185153712 0.92973095984778 127.600 > 3 73 Te 0.12697185153712 0.10950690777696 0.32026904015222 127.600 > 4 74 Te 0.62697185153712 0.10950690777696 0.32026904015222 127.600 > 4 75 Te 0.12697185153712 0.60950690777696 0.32026904015222 127.600 > 4 76 Te 0.62697185153712 0.60950690777696 0.32026904015222 127.600 > 4 77 Te 0.12697185153712 0.10950690777696 0.82026904015222 127.600 > 4 78 Te 0.62697185153712 0.10950690777696 0.82026904015222 127.600 > 4 79 Te 0.12697185153712 0.60950690777696 0.82026904015222 127.600 > 4 80 Te 0.62697185153712 0.60950690777696 0.82026904015222 127.600 > 4 81 Te 0.37302814846288 0.39049309222304 0.32026904015222 127.600 > 5 82 Te 0.87302814846288 0.39049309222304 0.32026904015222 127.600 > 5 83 Te 0.37302814846288 0.89049309222304 0.32026904015222 127.600 > 5 84 Te 0.87302814846288 0.89049309222304 0.32026904015222 127.600 > 5 85 Te 0.37302814846288 0.39049309222304 0.82026904015222 127.600 > 5 86 Te 0.87302814846288 0.39049309222304 0.82026904015222 127.600 > 5 87 Te 0.37302814846288 0.89049309222304 0.82026904015222 127.600 > 5 88 Te 0.87302814846288 0.89049309222304 0.82026904015222 127.600 > 5 89 Te 0.35950690777696 0.12302814846288 0.42973095984778 127.600 > 6 90 Te 0.85950690777696 0.12302814846288 0.42973095984778 127.600 > 6 91 Te 0.35950690777696 0.62302814846288 0.42973095984778 127.600 > 6 92 Te 0.85950690777696 0.62302814846288 0.42973095984778 127.600 > 6 93 Te 0.35950690777696 0.12302814846288 0.92973095984778 127.600 > 6 94 Te 0.85950690777696 0.12302814846288 0.92973095984778 127.600 > 6 95 Te 0.35950690777696 0.62302814846288 0.92973095984778 127.600 > 6 96 Te 0.85950690777696 0.62302814846288 0.92973095984778 127.600 > 6 *97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 7 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 7 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 7 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 7 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 7 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 7 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 7 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 7 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 7 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 7 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 7 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 7 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 7 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.2223098 -0.0000020 0.0000000 0.0000020 15.2223098 0.0000000 0.0000000 0.0000000 12.1895565 -------------------------- Born effective charges -------------------------- 1 Ga 2.5519920 -0.6078391 0.0000000 0.6078391 2.5519920 -0.0000000 0.0000000 0.0000000 2.6348003 2 Ga 2.5450074 -0.0300414 0.0000000 0.0300414 2.5450074 -0.0000000 0.0000000 0.0000000 2.6870558 3 Te -2.2146725 0.6759682 -0.3811111 0.4825141 -1.7744597 -0.4084222 -0.4159549 -0.6161992 -1.9450289 4 Te -1.7744597 -0.4825141 0.4084222 -0.6759682 -2.2146725 -0.3811111 0.6161992 -0.4159549 -1.9450289 5 Te -1.7744597 -0.4825141 -0.4084222 -0.6759682 -2.2146725 0.3811111 -0.6161992 0.4159549 -1.9450289 6 Te -2.2146725 0.6759682 0.3811111 0.4825141 -1.7744597 0.4084222 0.4159549 0.6161992 -1.9450289 7 Hg 2.8812650 0.2509722 0.0000000 -0.2509722 2.8812650 -0.0000000 0.0000000 0.0000000 2.4582595 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.994 Solver_block: 200 / 240 - Time: 0.961 Solver_block: 240 / 240 - Time: 0.445 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.417 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 4494/4494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 929 Number of blocks in projector: 929 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 372 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 194 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (929, 912), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (123, 119), data: True |-- (194, 190), data: True |-- (234, 229), data: True |-- (372, 368), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:00:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:00:47]------------------------- 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 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.050042280000000 3.050042280000000 5.884657085000000 b 3.050042280000000 -3.050042280000000 5.884657085000000 c 3.050042280000000 3.050042280000000 -5.884657085000000 Atomic positions (fractional): 1 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 2 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 3 Te 0.61340562276980 0.14044810414165 0.03492988752032 127.600 4 Te 0.85955189585835 0.89448178337868 0.47295751862815 127.600 5 Te 0.42152426475052 0.38659437723020 0.52704248137185 127.600 6 Te 0.10551821662132 0.57847573524948 0.96507011247968 127.600 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.200169120000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.200169120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 23.538628339999999 Atomic positions (fractional): 1 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 1 2 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 1 3 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 1 4 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 1 5 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 1 6 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 1 7 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 1 8 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 1 9 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 9 10 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 9 11 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 9 12 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 9 13 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 9 14 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 9 15 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 9 16 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 9 17 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 1 18 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 1 19 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 1 20 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 1 21 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 1 22 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 1 23 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 1 24 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 1 25 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 9 26 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 9 27 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 9 28 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 9 29 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 9 30 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 9 31 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 9 32 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 9 33 Te 0.39049309222304 0.12697185153712 0.17973095984778 127.600 > 33 34 Te 0.89049309222304 0.12697185153712 0.17973095984778 127.600 > 33 35 Te 0.39049309222304 0.62697185153712 0.17973095984778 127.600 > 33 36 Te 0.89049309222304 0.62697185153712 0.17973095984778 127.600 > 33 37 Te 0.39049309222304 0.12697185153712 0.67973095984778 127.600 > 33 38 Te 0.89049309222304 0.12697185153712 0.67973095984778 127.600 > 33 39 Te 0.39049309222304 0.62697185153712 0.67973095984778 127.600 > 33 40 Te 0.89049309222304 0.62697185153712 0.67973095984778 127.600 > 33 41 Te 0.37697185153712 0.35950690777696 0.07026904015222 127.600 > 41 42 Te 0.87697185153712 0.35950690777696 0.07026904015222 127.600 > 41 43 Te 0.37697185153712 0.85950690777696 0.07026904015222 127.600 > 41 44 Te 0.87697185153712 0.85950690777696 0.07026904015222 127.600 > 41 45 Te 0.37697185153712 0.35950690777696 0.57026904015222 127.600 > 41 46 Te 0.87697185153712 0.35950690777696 0.57026904015222 127.600 > 41 47 Te 0.37697185153712 0.85950690777696 0.57026904015222 127.600 > 41 48 Te 0.87697185153712 0.85950690777696 0.57026904015222 127.600 > 41 49 Te 0.12302814846288 0.14049309222304 0.07026904015222 127.600 > 49 50 Te 0.62302814846288 0.14049309222304 0.07026904015222 127.600 > 49 51 Te 0.12302814846288 0.64049309222304 0.07026904015222 127.600 > 49 52 Te 0.62302814846288 0.64049309222304 0.07026904015222 127.600 > 49 53 Te 0.12302814846288 0.14049309222304 0.57026904015222 127.600 > 49 54 Te 0.62302814846288 0.14049309222304 0.57026904015222 127.600 > 49 55 Te 0.12302814846288 0.64049309222304 0.57026904015222 127.600 > 49 56 Te 0.62302814846288 0.64049309222304 0.57026904015222 127.600 > 49 57 Te 0.10950690777696 0.37302814846288 0.17973095984778 127.600 > 57 58 Te 0.60950690777696 0.37302814846288 0.17973095984778 127.600 > 57 59 Te 0.10950690777696 0.87302814846288 0.17973095984778 127.600 > 57 60 Te 0.60950690777696 0.87302814846288 0.17973095984778 127.600 > 57 61 Te 0.10950690777696 0.37302814846288 0.67973095984778 127.600 > 57 62 Te 0.60950690777696 0.37302814846288 0.67973095984778 127.600 > 57 63 Te 0.10950690777696 0.87302814846288 0.67973095984778 127.600 > 57 64 Te 0.60950690777696 0.87302814846288 0.67973095984778 127.600 > 57 65 Te 0.14049309222304 0.37697185153712 0.42973095984778 127.600 > 33 66 Te 0.64049309222304 0.37697185153712 0.42973095984778 127.600 > 33 67 Te 0.14049309222304 0.87697185153712 0.42973095984778 127.600 > 33 68 Te 0.64049309222304 0.87697185153712 0.42973095984778 127.600 > 33 69 Te 0.14049309222304 0.37697185153712 0.92973095984778 127.600 > 33 70 Te 0.64049309222304 0.37697185153712 0.92973095984778 127.600 > 33 71 Te 0.14049309222304 0.87697185153712 0.92973095984778 127.600 > 33 72 Te 0.64049309222304 0.87697185153712 0.92973095984778 127.600 > 33 73 Te 0.12697185153712 0.10950690777696 0.32026904015222 127.600 > 41 74 Te 0.62697185153712 0.10950690777696 0.32026904015222 127.600 > 41 75 Te 0.12697185153712 0.60950690777696 0.32026904015222 127.600 > 41 76 Te 0.62697185153712 0.60950690777696 0.32026904015222 127.600 > 41 77 Te 0.12697185153712 0.10950690777696 0.82026904015222 127.600 > 41 78 Te 0.62697185153712 0.10950690777696 0.82026904015222 127.600 > 41 79 Te 0.12697185153712 0.60950690777696 0.82026904015222 127.600 > 41 80 Te 0.62697185153712 0.60950690777696 0.82026904015222 127.600 > 41 81 Te 0.37302814846288 0.39049309222304 0.32026904015222 127.600 > 49 82 Te 0.87302814846288 0.39049309222304 0.32026904015222 127.600 > 49 83 Te 0.37302814846288 0.89049309222304 0.32026904015222 127.600 > 49 84 Te 0.87302814846288 0.89049309222304 0.32026904015222 127.600 > 49 85 Te 0.37302814846288 0.39049309222304 0.82026904015222 127.600 > 49 86 Te 0.87302814846288 0.39049309222304 0.82026904015222 127.600 > 49 87 Te 0.37302814846288 0.89049309222304 0.82026904015222 127.600 > 49 88 Te 0.87302814846288 0.89049309222304 0.82026904015222 127.600 > 49 89 Te 0.35950690777696 0.12302814846288 0.42973095984778 127.600 > 57 90 Te 0.85950690777696 0.12302814846288 0.42973095984778 127.600 > 57 91 Te 0.35950690777696 0.62302814846288 0.42973095984778 127.600 > 57 92 Te 0.85950690777696 0.62302814846288 0.42973095984778 127.600 > 57 93 Te 0.35950690777696 0.12302814846288 0.92973095984778 127.600 > 57 94 Te 0.85950690777696 0.12302814846288 0.92973095984778 127.600 > 57 95 Te 0.35950690777696 0.62302814846288 0.92973095984778 127.600 > 57 96 Te 0.85950690777696 0.62302814846288 0.92973095984778 127.600 > 57 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.2223098 -0.0000020 0.0000000 0.0000020 15.2223098 0.0000000 0.0000000 0.0000000 12.1895565 -------------------------- Born effective charges -------------------------- 1 Ga 2.5519920 -0.6078391 0.0000000 0.6078391 2.5519920 -0.0000000 0.0000000 0.0000000 2.6348003 2 Ga 2.5450074 -0.0300414 0.0000000 0.0300414 2.5450074 -0.0000000 0.0000000 0.0000000 2.6870558 3 Te -2.2146725 0.6759682 -0.3811111 0.4825141 -1.7744597 -0.4084222 -0.4159549 -0.6161992 -1.9450289 4 Te -1.7744597 -0.4825141 0.4084222 -0.6759682 -2.2146725 -0.3811111 0.6161992 -0.4159549 -1.9450289 5 Te -1.7744597 -0.4825141 -0.4084222 -0.6759682 -2.2146725 0.3811111 -0.6161992 0.4159549 -1.9450289 6 Te -2.2146725 0.6759682 0.3811111 0.4825141 -1.7744597 0.4084222 0.4159549 0.6161992 -1.9450289 7 Hg 2.8812650 0.2509722 0.0000000 -0.2509722 2.8812650 -0.0000000 0.0000000 0.0000000 2.4582595 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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 0.0000 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: -0.00000006 (xxz) -0.00000006 (xxz) -0.00000006 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000008 (xy) 0.00000008 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:00:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:00:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.050042280000000 3.050042280000000 5.884657085000000 b 3.050042280000000 -3.050042280000000 5.884657085000000 c 3.050042280000000 3.050042280000000 -5.884657085000000 Atomic positions (fractional): 1 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 2 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 3 Te 0.61340562276980 0.14044810414165 0.03492988752032 127.600 4 Te 0.85955189585835 0.89448178337868 0.47295751862815 127.600 5 Te 0.42152426475052 0.38659437723020 0.52704248137185 127.600 6 Te 0.10551821662132 0.57847573524948 0.96507011247968 127.600 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.200169120000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.200169120000002 0.000000000000000 c 0.000000000000000 0.000000000000000 23.538628339999999 Atomic positions (fractional): 1 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 1 2 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 1 3 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 1 4 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 1 5 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 1 6 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 1 7 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 1 8 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 1 9 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 9 10 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 9 11 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 9 12 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 9 13 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 9 14 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 9 15 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 9 16 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 9 17 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 1 18 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 1 19 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 1 20 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 1 21 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 1 22 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 1 23 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 1 24 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 1 25 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 9 26 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 9 27 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 9 28 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 9 29 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 9 30 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 9 31 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 9 32 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 9 33 Te 0.39049309222304 0.12697185153712 0.17973095984778 127.600 > 33 34 Te 0.89049309222304 0.12697185153712 0.17973095984778 127.600 > 33 35 Te 0.39049309222304 0.62697185153712 0.17973095984778 127.600 > 33 36 Te 0.89049309222304 0.62697185153712 0.17973095984778 127.600 > 33 37 Te 0.39049309222304 0.12697185153712 0.67973095984778 127.600 > 33 38 Te 0.89049309222304 0.12697185153712 0.67973095984778 127.600 > 33 39 Te 0.39049309222304 0.62697185153712 0.67973095984778 127.600 > 33 40 Te 0.89049309222304 0.62697185153712 0.67973095984778 127.600 > 33 41 Te 0.37697185153712 0.35950690777696 0.07026904015222 127.600 > 41 42 Te 0.87697185153712 0.35950690777696 0.07026904015222 127.600 > 41 43 Te 0.37697185153712 0.85950690777696 0.07026904015222 127.600 > 41 44 Te 0.87697185153712 0.85950690777696 0.07026904015222 127.600 > 41 45 Te 0.37697185153712 0.35950690777696 0.57026904015222 127.600 > 41 46 Te 0.87697185153712 0.35950690777696 0.57026904015222 127.600 > 41 47 Te 0.37697185153712 0.85950690777696 0.57026904015222 127.600 > 41 48 Te 0.87697185153712 0.85950690777696 0.57026904015222 127.600 > 41 49 Te 0.12302814846288 0.14049309222304 0.07026904015222 127.600 > 49 50 Te 0.62302814846288 0.14049309222304 0.07026904015222 127.600 > 49 51 Te 0.12302814846288 0.64049309222304 0.07026904015222 127.600 > 49 52 Te 0.62302814846288 0.64049309222304 0.07026904015222 127.600 > 49 53 Te 0.12302814846288 0.14049309222304 0.57026904015222 127.600 > 49 54 Te 0.62302814846288 0.14049309222304 0.57026904015222 127.600 > 49 55 Te 0.12302814846288 0.64049309222304 0.57026904015222 127.600 > 49 56 Te 0.62302814846288 0.64049309222304 0.57026904015222 127.600 > 49 57 Te 0.10950690777696 0.37302814846288 0.17973095984778 127.600 > 57 58 Te 0.60950690777696 0.37302814846288 0.17973095984778 127.600 > 57 59 Te 0.10950690777696 0.87302814846288 0.17973095984778 127.600 > 57 60 Te 0.60950690777696 0.87302814846288 0.17973095984778 127.600 > 57 61 Te 0.10950690777696 0.37302814846288 0.67973095984778 127.600 > 57 62 Te 0.60950690777696 0.37302814846288 0.67973095984778 127.600 > 57 63 Te 0.10950690777696 0.87302814846288 0.67973095984778 127.600 > 57 64 Te 0.60950690777696 0.87302814846288 0.67973095984778 127.600 > 57 65 Te 0.14049309222304 0.37697185153712 0.42973095984778 127.600 > 33 66 Te 0.64049309222304 0.37697185153712 0.42973095984778 127.600 > 33 67 Te 0.14049309222304 0.87697185153712 0.42973095984778 127.600 > 33 68 Te 0.64049309222304 0.87697185153712 0.42973095984778 127.600 > 33 69 Te 0.14049309222304 0.37697185153712 0.92973095984778 127.600 > 33 70 Te 0.64049309222304 0.37697185153712 0.92973095984778 127.600 > 33 71 Te 0.14049309222304 0.87697185153712 0.92973095984778 127.600 > 33 72 Te 0.64049309222304 0.87697185153712 0.92973095984778 127.600 > 33 73 Te 0.12697185153712 0.10950690777696 0.32026904015222 127.600 > 41 74 Te 0.62697185153712 0.10950690777696 0.32026904015222 127.600 > 41 75 Te 0.12697185153712 0.60950690777696 0.32026904015222 127.600 > 41 76 Te 0.62697185153712 0.60950690777696 0.32026904015222 127.600 > 41 77 Te 0.12697185153712 0.10950690777696 0.82026904015222 127.600 > 41 78 Te 0.62697185153712 0.10950690777696 0.82026904015222 127.600 > 41 79 Te 0.12697185153712 0.60950690777696 0.82026904015222 127.600 > 41 80 Te 0.62697185153712 0.60950690777696 0.82026904015222 127.600 > 41 81 Te 0.37302814846288 0.39049309222304 0.32026904015222 127.600 > 49 82 Te 0.87302814846288 0.39049309222304 0.32026904015222 127.600 > 49 83 Te 0.37302814846288 0.89049309222304 0.32026904015222 127.600 > 49 84 Te 0.87302814846288 0.89049309222304 0.32026904015222 127.600 > 49 85 Te 0.37302814846288 0.39049309222304 0.82026904015222 127.600 > 49 86 Te 0.87302814846288 0.39049309222304 0.82026904015222 127.600 > 49 87 Te 0.37302814846288 0.89049309222304 0.82026904015222 127.600 > 49 88 Te 0.87302814846288 0.89049309222304 0.82026904015222 127.600 > 49 89 Te 0.35950690777696 0.12302814846288 0.42973095984778 127.600 > 57 90 Te 0.85950690777696 0.12302814846288 0.42973095984778 127.600 > 57 91 Te 0.35950690777696 0.62302814846288 0.42973095984778 127.600 > 57 92 Te 0.85950690777696 0.62302814846288 0.42973095984778 127.600 > 57 93 Te 0.35950690777696 0.12302814846288 0.92973095984778 127.600 > 57 94 Te 0.85950690777696 0.12302814846288 0.92973095984778 127.600 > 57 95 Te 0.35950690777696 0.62302814846288 0.92973095984778 127.600 > 57 96 Te 0.85950690777696 0.62302814846288 0.92973095984778 127.600 > 57 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.2223098 -0.0000020 0.0000000 0.0000020 15.2223098 0.0000000 0.0000000 0.0000000 12.1895565 -------------------------- Born effective charges -------------------------- 1 Ga 2.5519920 -0.6078391 0.0000000 0.6078391 2.5519920 -0.0000000 0.0000000 0.0000000 2.6348003 2 Ga 2.5450074 -0.0300414 0.0000000 0.0300414 2.5450074 -0.0000000 0.0000000 0.0000000 2.6870558 3 Te -2.2146725 0.6759682 -0.3811111 0.4825141 -1.7744597 -0.4084222 -0.4159549 -0.6161992 -1.9450289 4 Te -1.7744597 -0.4825141 0.4084222 -0.6759682 -2.2146725 -0.3811111 0.6161992 -0.4159549 -1.9450289 5 Te -1.7744597 -0.4825141 -0.4084222 -0.6759682 -2.2146725 0.3811111 -0.6161992 0.4159549 -1.9450289 6 Te -2.2146725 0.6759682 0.3811111 0.4825141 -1.7744597 0.4084222 0.4159549 0.6161992 -1.9450289 7 Hg 2.8812650 0.2509722 0.0000000 -0.2509722 2.8812650 -0.0000000 0.0000000 0.0000000 2.4582595 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000006 (xxz) -0.00000006 (xxz) -0.00000006 (xzx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.69, Number of G-points: 289, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/86) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 -0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 -0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 4.040 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 5.676 ( 0.000 0.000 0.000) 0.000 5.676 ( -0.000 0.000 0.000) 0.000 6.072 ( 0.000 0.000 0.000) 0.000 6.072 ( -0.000 0.000 0.000) 0.000 6.472 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/86) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 12.116 0.351 -0.113) 12.122 0.780 ( 9.814 -0.652 10.579) 14.445 1.100 ( 9.635 -0.512 5.465) 11.088 1.234 ( -0.808 -0.868 1.139) 1.644 1.401 ( 5.379 0.008 1.212) 5.514 1.475 ( 2.422 0.702 1.362) 2.866 1.929 ( -3.264 1.225 -0.544) 3.528 2.058 ( 0.882 -0.864 -1.026) 1.605 2.576 ( -0.671 0.265 -3.867) 3.934 3.027 ( 0.592 -0.543 2.329) 2.464 3.530 ( -5.098 1.165 -2.325) 5.723 3.617 ( -0.853 0.275 1.291) 1.571 3.876 ( -1.641 -2.237 -5.702) 6.341 3.954 ( 3.033 0.683 0.162) 3.113 4.115 ( -2.395 0.628 2.713) 3.673 5.047 ( -2.946 0.053 3.228) 4.370 5.718 ( 1.515 1.083 -0.511) 1.931 5.820 ( 2.373 -1.886 -0.428) 3.061 6.134 ( 0.860 0.256 1.606) 1.839 6.285 ( 2.042 1.340 -0.648) 2.527 6.416 ( -4.511 -0.927 1.476) 4.836 ======================= Grid point 2 (3/86) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.000 -0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.185 ( -0.000 -0.000 0.000) 0.000 1.285 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 -0.000 0.000) 0.000 1.688 ( 0.000 -0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 2.063 ( 0.000 -0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 -0.000 0.000) 0.000 3.274 ( -0.000 0.000 0.000) 0.000 3.646 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 -0.000 0.000) 0.000 4.027 ( 0.000 -0.000 0.000) 0.000 4.081 ( 0.000 0.000 0.000) 0.000 5.016 ( 0.000 -0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 6.157 ( 0.000 0.000 0.000) 0.000 6.289 ( 0.000 -0.000 0.000) 0.000 6.357 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/86) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 8.238 10.735 -0.000) 13.532 0.562 ( 13.003 13.036 -0.000) 18.412 0.768 ( 16.914 15.647 0.000) 23.042 1.259 ( -1.433 1.380 -0.000) 1.990 1.321 ( 1.757 -0.378 0.000) 1.798 1.466 ( -1.143 -1.361 0.000) 1.777 1.998 ( -2.699 -3.692 0.000) 4.574 2.039 ( -1.595 -0.702 -0.000) 1.743 2.644 ( -0.132 -0.371 0.000) 0.394 2.990 ( 0.986 1.492 -0.000) 1.788 3.596 ( -3.058 -2.628 -0.000) 4.032 3.629 ( -1.599 -3.021 0.000) 3.418 3.884 ( 2.338 2.075 0.000) 3.126 4.015 ( -1.926 -0.097 -0.000) 1.928 4.098 ( 1.490 0.355 0.000) 1.532 5.027 ( -0.708 -0.804 0.000) 1.072 5.693 ( 1.151 0.343 0.000) 1.201 5.812 ( 0.101 1.924 -0.000) 1.927 6.103 ( 1.499 1.249 0.000) 1.951 6.287 ( 0.029 -1.137 0.000) 1.137 6.427 ( -1.868 -1.237 -0.000) 2.240 ======================= Grid point 6 (5/86) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 6.429 0.570 -0.574) 6.480 0.964 ( 5.683 1.009 2.734) 6.387 1.154 ( 0.686 -0.118 0.915) 1.150 1.205 ( -0.494 -1.577 1.848) 2.479 1.430 ( -0.025 -3.636 -0.284) 3.647 1.603 ( 5.292 -0.890 2.924) 6.112 1.919 ( -0.551 -0.252 2.374) 2.450 2.022 ( 1.594 -3.546 -1.510) 4.171 2.579 ( -1.957 3.346 -1.023) 4.008 3.089 ( 3.896 2.739 0.934) 4.853 3.462 ( -3.429 1.622 -2.960) 4.812 3.593 ( 0.354 -1.960 1.471) 2.476 3.776 ( -3.972 -0.563 -2.767) 4.874 4.008 ( 0.598 -0.511 -0.472) 0.917 4.121 ( -0.243 2.666 1.219) 2.941 5.022 ( -0.384 1.215 1.299) 1.819 5.754 ( 0.100 0.353 0.166) 0.402 5.841 ( 2.413 -0.715 -0.356) 2.542 6.151 ( -0.128 0.041 0.524) 0.541 6.298 ( -0.706 -3.947 -0.682) 4.068 6.366 ( 0.155 4.059 0.782) 4.136 ======================= Grid point 7 (6/86) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -5.169 0.654 0.896) 5.287 1.021 ( -4.265 -4.674 -4.233) 7.612 1.207 ( -1.299 -2.693 0.870) 3.114 1.259 ( 0.319 0.859 0.870) 1.263 1.471 ( 0.169 -0.843 0.874) 1.226 1.618 ( -1.437 -2.743 -5.394) 6.220 1.912 ( 0.064 -1.293 -0.432) 1.365 2.038 ( -0.027 -1.990 -0.801) 2.146 2.531 ( -1.203 5.688 3.493) 6.782 3.165 ( -4.013 3.651 -3.413) 6.410 3.356 ( 5.558 0.103 0.582) 5.590 3.614 ( -0.714 -2.120 -0.925) 2.421 3.742 ( 0.974 -0.033 5.688) 5.770 4.003 ( -0.637 -1.174 0.160) 1.346 4.129 ( 0.927 2.764 -1.463) 3.262 5.052 ( 1.807 0.965 -1.364) 2.461 5.723 ( -1.422 0.025 0.564) 1.530 5.884 ( -1.409 0.162 0.316) 1.453 6.158 ( 1.353 -0.596 -1.130) 1.861 6.263 ( 0.637 -2.901 -1.907) 3.529 6.408 ( 0.869 2.943 0.235) 3.078 ======================= Grid point 8 (7/86) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -6.425 7.878 -5.892) 11.750 0.577 ( -7.605 5.601 -9.809) 13.617 0.997 ( -10.939 11.233 -11.901) 19.684 1.264 ( -1.208 -0.626 -0.546) 1.466 1.315 ( -1.057 2.153 0.003) 2.398 1.459 ( 0.100 0.169 -0.021) 0.198 1.989 ( 3.300 -1.117 1.437) 3.769 2.022 ( -0.193 -1.806 1.399) 2.292 2.588 ( -0.722 0.929 4.884) 5.024 3.031 ( -0.347 -0.017 -3.288) 3.307 3.587 ( 3.325 -2.479 0.672) 4.201 3.621 ( 1.420 -1.227 0.578) 1.963 3.873 ( -2.082 0.809 2.832) 3.606 3.931 ( -0.517 0.788 3.366) 3.496 4.164 ( 1.521 -1.196 -3.192) 3.732 5.097 ( 3.063 -2.992 -4.917) 6.520 5.690 ( -0.219 1.387 0.273) 1.431 5.795 ( -2.745 0.801 1.481) 3.220 6.131 ( -0.784 1.129 -2.600) 2.941 6.236 ( -1.525 2.208 1.668) 3.160 6.482 ( 3.310 -3.689 -2.592) 5.593 ======================= Grid point 9 (8/86) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 5.196 6.515 -0.000) 8.333 0.992 ( 5.501 6.218 -0.000) 8.302 1.196 ( 0.752 3.122 -0.000) 3.211 1.247 ( -2.648 2.521 -0.000) 3.656 1.315 ( 2.414 -1.077 0.000) 2.643 1.435 ( 1.105 -0.919 0.000) 1.437 1.833 ( -2.569 -6.003 0.000) 6.530 1.996 ( -1.091 0.151 -0.000) 1.101 2.638 ( 0.477 0.328 0.000) 0.579 3.097 ( 3.239 4.638 -0.000) 5.657 3.488 ( -0.298 -2.604 0.000) 2.621 3.553 ( -1.103 -2.135 0.000) 2.404 3.916 ( -2.833 1.274 -0.000) 3.106 4.021 ( 0.703 0.635 0.000) 0.948 4.109 ( 1.266 -0.978 0.000) 1.600 5.022 ( 0.800 0.760 0.000) 1.103 5.725 ( 1.109 0.234 0.000) 1.133 5.855 ( -0.323 2.251 -0.000) 2.274 6.161 ( 0.709 1.404 -0.000) 1.573 6.212 ( -1.280 -4.630 0.000) 4.804 6.423 ( 1.044 2.318 -0.000) 2.543 ======================= Grid point 10 (9/86) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -3.760 -0.320 0.835) 3.865 1.016 ( 2.547 -1.816 -1.578) 3.504 1.103 ( -1.079 -3.996 2.378) 4.774 1.208 ( 1.230 -1.709 2.367) 3.168 1.372 ( 1.773 -1.504 -0.005) 2.325 1.607 ( 2.869 -3.811 0.700) 4.821 1.819 ( -1.818 -5.109 1.457) 5.615 1.993 ( 0.875 -3.099 -3.238) 4.567 2.666 ( -0.794 6.679 2.334) 7.119 3.262 ( 4.691 4.027 -0.015) 6.182 3.455 ( -3.218 2.818 -2.434) 4.922 3.569 ( 1.872 -1.847 -0.657) 2.711 3.706 ( -3.956 1.518 -0.083) 4.238 3.952 ( -1.058 -2.937 0.199) 3.128 4.198 ( 0.870 2.897 0.550) 3.075 5.071 ( 0.937 2.220 0.248) 2.422 5.743 ( -0.923 0.057 0.535) 1.068 5.875 ( 1.084 -0.163 -0.576) 1.239 6.126 ( 0.130 -1.946 -0.485) 2.010 6.219 ( 0.810 -3.453 -1.061) 3.702 6.476 ( 0.437 5.064 0.473) 5.105 ======================= Grid point 11 (10/86) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( -2.246 3.177 -1.350) 4.118 0.890 ( -1.569 2.563 -2.899) 4.176 1.158 ( 0.506 -1.149 -0.734) 1.455 1.275 ( 0.349 -0.671 -0.706) 1.034 1.397 ( -1.263 -1.103 -2.016) 2.622 1.617 ( 1.770 0.249 -2.681) 3.222 1.904 ( 1.393 -0.864 3.674) 4.023 2.006 ( 0.784 -1.885 -3.127) 3.735 2.594 ( -4.172 4.892 2.839) 7.028 3.147 ( -4.197 2.700 -3.329) 5.999 3.456 ( 3.510 -1.016 0.432) 3.679 3.559 ( 0.735 -1.570 0.671) 1.858 3.749 ( -0.535 -0.243 4.621) 4.659 3.978 ( 0.475 -0.601 0.195) 0.791 4.181 ( -0.712 1.076 -0.849) 1.545 5.089 ( 0.786 -0.720 -1.923) 2.199 5.725 ( 0.082 2.101 0.123) 2.106 5.832 ( -2.594 -0.498 0.814) 2.764 6.194 ( 1.485 -1.108 -1.921) 2.669 6.225 ( 2.460 -1.412 -1.356) 3.144 6.452 ( -1.293 0.708 -0.663) 1.616 ======================= Grid point 13 (11/86) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 1.238 -1.896 0.000) 2.264 0.997 ( -3.890 0.612 -0.000) 3.938 1.070 ( -6.294 -5.422 -0.000) 8.308 1.235 ( -5.418 2.097 -0.000) 5.810 1.301 ( 0.610 -0.830 0.000) 1.030 1.487 ( 1.587 -2.452 0.000) 2.921 1.726 ( 1.586 -0.851 0.000) 1.800 2.000 ( 0.453 0.042 0.000) 0.455 2.703 ( 2.083 2.569 -0.000) 3.307 3.279 ( 3.720 5.009 -0.000) 6.239 3.492 ( 1.117 -0.062 0.000) 1.119 3.506 ( 2.019 -1.522 0.000) 2.528 3.865 ( -4.441 0.819 -0.000) 4.516 3.941 ( -2.761 -3.572 0.000) 4.514 4.183 ( 3.069 1.542 0.000) 3.435 5.083 ( 1.756 1.849 -0.000) 2.550 5.736 ( -0.161 -0.135 -0.000) 0.210 5.895 ( 0.336 1.680 -0.000) 1.713 6.086 ( -1.582 -3.874 0.000) 4.184 6.178 ( -0.421 0.238 -0.000) 0.484 6.532 ( 2.712 3.098 -0.000) 4.118 ======================= Grid point 14 (12/86) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -0.825 1.586 1.401) 2.271 0.921 ( 0.489 -0.227 1.525) 1.617 1.121 ( 3.914 -3.023 -0.778) 5.006 1.226 ( 2.844 -0.413 1.475) 3.230 1.377 ( 2.479 -1.291 -0.859) 2.924 1.583 ( 2.408 -5.383 2.906) 6.574 1.726 ( -0.460 -0.189 0.244) 0.554 1.953 ( 1.365 -2.252 -3.755) 4.586 2.744 ( -2.934 3.677 2.588) 5.369 3.384 ( -0.587 1.340 -0.388) 1.514 3.419 ( -3.035 1.505 -0.787) 3.478 3.542 ( -2.435 -1.110 -1.593) 3.114 3.719 ( 1.516 2.814 -0.243) 3.206 3.904 ( 1.555 -1.441 0.417) 2.160 4.235 ( -1.361 0.659 0.775) 1.699 5.112 ( -0.530 0.646 -0.137) 0.847 5.746 ( 0.656 0.677 0.553) 1.093 5.861 ( -1.823 0.299 -0.560) 1.930 6.104 ( 2.848 -3.249 -0.765) 4.388 6.195 ( 1.760 -1.337 -1.290) 2.559 6.543 ( -2.430 2.611 0.202) 3.573 ======================= Grid point 15 (13/86) ======================= q-point: ( 0.00 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -0.910 4.960 0.296) 5.052 1.054 ( 4.427 4.559 -4.159) 7.594 1.162 ( 1.287 0.528 0.276) 1.418 1.270 ( 0.770 0.099 -3.848) 3.926 1.422 ( 2.221 0.466 0.245) 2.283 1.658 ( 1.331 0.793 -1.908) 2.458 1.938 ( 0.621 0.755 2.262) 2.464 2.002 ( 2.752 -0.505 -0.505) 2.844 2.548 ( -5.730 0.935 1.630) 6.031 3.129 ( -2.449 3.208 -2.960) 5.006 3.393 ( -1.831 -4.790 3.105) 5.995 3.620 ( 3.237 0.381 -0.537) 3.303 3.720 ( -0.438 -0.389 1.800) 1.893 4.001 ( 1.156 0.733 0.236) 1.389 4.137 ( -2.745 -1.130 -0.196) 2.974 5.053 ( -0.986 -1.834 -1.423) 2.522 5.756 ( -1.097 0.196 -0.069) 1.117 5.832 ( 1.295 2.854 0.379) 3.157 6.169 ( 0.312 -1.422 -1.138) 1.848 6.287 ( 3.610 -1.321 0.027) 3.845 6.389 ( -3.729 -0.312 -1.242) 3.943 ======================= Grid point 16 (14/86) ======================= q-point: ( 0.00 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 1.745 4.246 2.420) 5.189 0.939 ( 0.306 8.213 -1.264) 8.315 1.203 ( -0.785 0.786 -0.963) 1.470 1.261 ( 1.279 -0.636 -1.556) 2.112 1.464 ( -2.883 2.754 -0.708) 4.049 1.531 ( -2.607 3.627 -2.367) 5.055 1.853 ( -1.976 -0.864 -3.541) 4.147 2.047 ( -2.881 -0.014 0.605) 2.944 2.587 ( 3.539 -0.469 1.517) 3.879 3.116 ( 3.573 3.980 -1.192) 5.480 3.391 ( -0.598 -4.845 2.419) 5.448 3.582 ( -1.738 -0.242 -1.838) 2.541 3.865 ( 0.732 -2.684 5.399) 6.074 4.006 ( -0.235 1.568 0.149) 1.593 4.083 ( 2.060 -1.222 -2.740) 3.640 5.022 ( 1.234 -0.300 -1.275) 1.800 5.734 ( -0.097 1.224 0.405) 1.293 5.891 ( 0.415 1.224 0.261) 1.319 6.141 ( -0.503 -0.667 -0.490) 0.968 6.237 ( -2.256 0.064 -0.501) 2.312 6.411 ( 2.308 -0.041 0.038) 2.309 ======================= Grid point 17 (15/86) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.000 0.000 -0.000) 0.000 0.884 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 -0.000) 0.000 1.361 ( 0.000 -0.000 0.000) 0.000 1.409 ( 0.000 0.000 -0.000) 0.000 1.766 ( 0.000 0.000 -0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.762 ( 0.000 0.000 -0.000) 0.000 3.387 ( 0.000 0.000 -0.000) 0.000 3.470 ( 0.000 -0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 -0.000) 0.000 4.237 ( 0.000 0.000 -0.000) 0.000 5.128 ( 0.000 0.000 -0.000) 0.000 5.729 ( 0.000 0.000 -0.000) 0.000 5.921 ( 0.000 0.000 0.000) 0.000 6.023 ( 0.000 0.000 -0.000) 0.000 6.172 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 19 (16/86) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 1.024 1.263 2.109) 2.663 1.081 ( 4.879 3.528 -0.725) 6.064 1.105 ( 0.473 -2.722 -0.502) 2.808 1.251 ( 2.031 -0.871 -2.354) 3.229 1.439 ( 3.457 0.173 -2.009) 4.002 1.521 ( 3.150 -5.237 3.769) 7.180 1.773 ( 3.713 0.790 4.421) 5.827 1.975 ( 2.244 0.720 -2.371) 3.343 2.691 ( -5.343 0.016 1.440) 5.533 3.301 ( -4.790 -4.364 1.755) 6.713 3.349 ( -3.722 2.459 -2.953) 5.350 3.541 ( 2.100 -0.054 1.391) 2.519 3.809 ( 0.043 3.462 -4.288) 5.512 3.955 ( 3.105 1.015 0.526) 3.309 4.169 ( -3.779 -1.355 1.661) 4.345 5.073 ( -2.207 -1.011 0.166) 2.434 5.757 ( 0.140 -0.995 0.124) 1.012 5.873 ( 0.221 2.320 -0.566) 2.399 6.104 ( 2.279 -1.400 0.238) 2.685 6.219 ( 2.251 -1.209 -1.073) 2.771 6.488 ( -4.368 -0.142 0.094) 4.372 ======================= Grid point 35 (17/86) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( -15.855 2.030 -0.000) 15.984 0.366 ( -17.149 -0.077 -0.000) 17.149 0.549 ( -25.509 -1.154 -0.000) 25.535 1.253 ( 0.732 1.080 -0.000) 1.305 1.321 ( -3.146 -0.890 -0.000) 3.270 1.482 ( 1.610 -0.025 0.000) 1.610 2.022 ( 3.830 -0.174 0.000) 3.834 2.064 ( 0.079 0.173 -0.000) 0.190 2.643 ( 0.634 -0.036 0.000) 0.635 2.977 ( -0.664 0.145 -0.000) 0.680 3.622 ( 1.678 0.438 0.000) 1.734 3.670 ( 4.755 -0.786 0.000) 4.819 3.864 ( -4.309 -0.379 -0.000) 4.325 4.025 ( 1.818 1.348 0.000) 2.263 4.069 ( 0.002 -0.856 0.000) 0.856 5.035 ( 1.260 -0.056 0.000) 1.262 5.691 ( -1.387 -0.525 -0.000) 1.482 5.796 ( -0.826 1.032 -0.000) 1.322 6.086 ( -1.277 -0.173 -0.000) 1.289 6.298 ( -0.467 -0.437 -0.000) 0.639 6.446 ( 2.362 0.218 0.000) 2.372 ======================= Grid point 36 (18/86) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 7.587 1.050 10.560) 13.045 0.563 ( 10.772 -1.604 14.162) 17.865 0.812 ( 16.182 0.571 16.554) 23.156 1.250 ( -0.492 -0.687 -0.018) 0.845 1.307 ( 4.047 0.442 -0.505) 4.102 1.463 ( -0.807 0.052 -1.399) 1.616 2.002 ( -3.177 0.409 -2.101) 3.830 2.043 ( 0.541 -0.365 -2.080) 2.180 2.577 ( 0.316 0.061 -5.758) 5.767 3.031 ( -0.581 -0.105 4.081) 4.124 3.616 ( -2.552 0.242 -1.146) 2.808 3.639 ( -1.126 0.117 -0.962) 1.486 3.849 ( 4.006 -0.313 -0.486) 4.047 3.928 ( -0.770 -0.008 -5.759) 5.810 4.181 ( -4.334 0.078 4.328) 6.125 5.141 ( -7.144 0.034 6.206) 9.463 5.686 ( 1.319 0.725 -0.467) 1.576 5.767 ( 3.310 -1.051 -2.127) 4.072 6.116 ( 0.709 0.217 2.812) 2.908 6.210 ( 5.453 0.157 -1.686) 5.710 6.527 ( -6.052 -0.099 2.703) 6.629 ======================= Grid point 37 (19/86) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 5.071 0.626 0.379) 5.123 1.099 ( 4.372 1.516 5.205) 6.964 1.198 ( -0.245 -2.516 -1.196) 2.797 1.266 ( 1.699 0.875 2.198) 2.913 1.463 ( 0.399 -1.375 -1.841) 2.332 1.662 ( 2.464 1.067 4.837) 5.532 1.929 ( 1.356 0.767 1.819) 2.395 2.046 ( 1.312 -1.175 -2.139) 2.770 2.475 ( -0.306 0.661 -3.498) 3.573 3.115 ( 3.122 -1.005 3.037) 4.470 3.365 ( -6.045 0.910 -1.880) 6.395 3.644 ( 0.219 0.683 1.230) 1.424 3.734 ( -0.370 -1.103 -4.407) 4.558 4.013 ( 1.423 -0.094 0.360) 1.470 4.101 ( -1.840 0.342 0.643) 1.979 5.042 ( -2.460 0.040 1.550) 2.908 5.733 ( 1.082 0.962 -0.455) 1.518 5.865 ( 2.304 -1.531 -0.163) 2.771 6.167 ( -0.812 0.342 1.265) 1.542 6.321 ( -1.831 2.756 1.740) 3.739 6.353 ( -0.766 -2.573 -0.308) 2.703 ======================= Grid point 38 (20/86) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -6.438 0.020 2.505) 6.908 0.955 ( -7.484 -0.425 -6.720) 10.067 1.175 ( -0.397 2.096 -2.925) 3.621 1.235 ( -0.339 1.258 -1.212) 1.780 1.485 ( -1.223 1.110 0.464) 1.715 1.586 ( -7.839 -2.283 -2.031) 8.413 1.894 ( 0.022 -1.955 -1.277) 2.335 2.076 ( -0.719 0.673 0.658) 1.185 2.543 ( 2.471 0.234 2.472) 3.503 3.068 ( -3.609 0.796 -1.312) 3.921 3.421 ( 5.408 -2.085 3.104) 6.575 3.607 ( 0.072 -0.475 -2.059) 2.115 3.822 ( 3.394 3.102 3.516) 5.788 4.007 ( -1.922 -0.283 -0.153) 1.949 4.077 ( 1.152 -1.227 -1.431) 2.209 5.009 ( 0.786 -0.018 -1.370) 1.580 5.741 ( -0.706 -0.614 0.317) 0.987 5.868 ( -2.135 1.566 0.109) 2.650 6.147 ( -0.448 -0.225 -0.565) 0.756 6.289 ( 1.332 -2.916 -1.054) 3.375 6.367 ( 0.095 2.338 0.782) 2.468 ======================= Grid point 40 (21/86) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 9.579 2.631 1.713) 10.080 0.775 ( 11.346 3.142 3.119) 12.179 1.143 ( 2.275 2.217 1.993) 3.750 1.236 ( -1.679 0.923 1.676) 2.546 1.386 ( 4.035 -1.149 1.328) 4.401 1.498 ( 3.967 1.477 4.152) 5.929 1.947 ( -2.278 0.055 1.263) 2.605 2.004 ( 0.121 -3.467 -1.321) 3.712 2.600 ( -0.060 1.643 -2.960) 3.386 3.039 ( 1.114 1.831 1.860) 2.838 3.527 ( -3.064 -1.533 -1.356) 3.685 3.599 ( -0.819 -1.924 0.511) 2.152 3.848 ( -2.782 -0.001 -5.024) 5.743 3.972 ( 2.494 0.974 -0.344) 2.700 4.139 ( -1.182 1.161 1.841) 2.476 5.045 ( -1.874 -0.128 2.805) 3.376 5.730 ( 2.038 -0.221 0.079) 2.052 5.807 ( 0.768 1.167 -0.731) 1.577 6.148 ( 0.467 0.929 1.533) 1.853 6.282 ( 1.982 -2.123 -0.864) 3.030 6.404 ( -3.432 0.465 1.595) 3.813 ======================= Grid point 41 (22/86) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -0.722 0.986 0.393) 1.284 1.072 ( -1.071 -4.345 0.034) 4.475 1.219 ( 2.811 -1.423 1.125) 3.346 1.251 ( -1.625 -1.838 0.378) 2.482 1.438 ( 1.696 -1.685 2.182) 3.237 1.654 ( -1.291 -2.886 -2.409) 3.974 1.922 ( -1.248 -2.101 -0.956) 2.624 2.020 ( 1.555 -3.836 -0.788) 4.213 2.551 ( -0.553 6.912 1.241) 7.044 3.205 ( 2.798 2.666 1.026) 3.998 3.303 ( -2.843 2.698 -2.780) 4.805 3.624 ( -0.158 -2.347 -1.059) 2.580 3.723 ( 0.671 -0.169 2.980) 3.059 4.009 ( 0.040 -1.759 0.236) 1.775 4.122 ( -0.238 3.404 -0.979) 3.550 5.034 ( -0.038 1.582 0.045) 1.583 5.748 ( -0.924 0.307 0.323) 1.025 5.882 ( 1.562 -0.760 0.018) 1.737 6.147 ( -0.425 -1.023 -0.179) 1.122 6.261 ( -0.677 -2.414 -0.911) 2.667 6.396 ( 0.508 3.528 0.816) 3.656 ======================= Grid point 43 (23/86) ======================= q-point: ( 0.06 -0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -11.369 5.138 3.330) 12.913 0.764 ( -9.176 0.403 -6.186) 11.074 1.167 ( -4.730 2.814 -2.707) 6.133 1.258 ( 0.521 1.106 -0.987) 1.571 1.385 ( -4.531 -1.238 -1.901) 5.067 1.476 ( -1.911 1.203 -4.254) 4.816 1.903 ( 3.985 -1.132 -0.712) 4.204 2.036 ( -0.808 -2.491 0.526) 2.671 2.594 ( 0.151 1.761 2.934) 3.425 3.054 ( -2.034 1.906 -1.672) 3.251 3.494 ( 5.114 -1.804 1.454) 5.614 3.595 ( 1.003 -1.587 -0.836) 2.055 3.897 ( 0.271 -0.684 6.316) 6.359 3.960 ( -2.305 1.436 -0.406) 2.746 4.124 ( 2.219 1.217 -2.416) 3.499 5.044 ( 1.886 -0.106 -2.819) 3.394 5.707 ( -1.245 0.234 0.468) 1.351 5.850 ( -2.460 0.620 0.496) 2.585 6.144 ( -0.423 1.212 -1.331) 1.849 6.248 ( 0.445 -2.006 0.059) 2.056 6.426 ( 1.720 0.137 -1.176) 2.088 ======================= Grid point 44 (24/86) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 2.035 11.956 -0.000) 12.128 0.815 ( 9.874 11.012 -0.000) 14.790 1.082 ( 7.270 12.741 -0.000) 14.669 1.246 ( 0.880 -2.530 0.000) 2.679 1.360 ( -3.191 4.088 -0.000) 5.186 1.443 ( -1.161 -0.168 -0.000) 1.173 1.894 ( -2.822 -5.365 0.000) 6.062 2.040 ( -2.536 0.511 -0.000) 2.587 2.624 ( 0.678 -1.319 0.000) 1.483 3.037 ( 2.554 2.932 -0.000) 3.888 3.518 ( -2.466 -4.345 0.000) 4.996 3.580 ( -1.205 -1.856 0.000) 2.213 3.940 ( 0.184 2.832 -0.000) 2.838 4.006 ( 0.263 -0.822 0.000) 0.863 4.074 ( 2.227 -2.334 0.000) 3.226 5.010 ( 0.380 -0.670 0.000) 0.771 5.712 ( 0.029 1.301 -0.000) 1.301 5.855 ( 0.696 2.124 -0.000) 2.235 6.131 ( 1.466 1.188 0.000) 1.887 6.255 ( -2.518 -1.875 -0.000) 3.139 6.408 ( 0.495 -0.370 0.000) 0.618 ======================= Grid point 45 (25/86) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 5.505 0.476 0.094) 5.526 0.992 ( -0.311 1.381 -0.627) 1.548 1.147 ( 1.317 -1.955 -2.112) 3.165 1.182 ( -2.718 0.643 1.975) 3.421 1.363 ( -0.489 -2.551 0.673) 2.683 1.556 ( 1.924 -3.219 3.185) 4.920 1.848 ( -1.434 -5.594 3.609) 6.810 1.983 ( 0.311 -0.791 -2.184) 2.343 2.663 ( 0.925 4.452 1.467) 4.778 3.172 ( 3.934 5.140 0.512) 6.493 3.481 ( 0.477 -0.089 -1.472) 1.550 3.543 ( -0.078 -2.045 -0.072) 2.048 3.795 ( -4.130 1.664 -3.035) 5.388 3.981 ( -1.269 -2.116 -1.088) 2.697 4.174 ( 1.309 2.258 1.658) 3.092 5.054 ( 0.652 1.839 1.052) 2.216 5.751 ( 0.488 -0.463 0.545) 0.866 5.848 ( 0.820 1.267 -0.804) 1.710 6.145 ( -1.546 -0.990 -0.023) 1.836 6.207 ( 0.343 -4.111 -0.313) 4.137 6.457 ( 1.263 4.504 0.662) 4.724 ======================= Grid point 46 (26/86) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -4.531 1.964 3.113) 5.838 0.953 ( -4.017 -1.058 -0.631) 4.202 1.139 ( 1.337 -3.242 -0.817) 3.600 1.265 ( 0.763 -0.553 0.518) 1.075 1.421 ( 0.135 -3.758 -0.678) 3.821 1.574 ( 0.938 -1.252 -4.818) 5.066 1.869 ( 1.659 -2.766 2.575) 4.127 1.969 ( 2.572 -4.621 -2.050) 5.672 2.670 ( -2.954 6.888 1.377) 7.621 3.252 ( -5.362 4.444 -3.711) 7.890 3.374 ( 3.722 1.828 0.291) 4.157 3.564 ( -0.486 -2.445 -0.258) 2.506 3.745 ( 0.814 0.268 4.757) 4.834 3.964 ( 0.668 -2.479 0.760) 2.677 4.192 ( -0.382 3.005 -1.294) 3.294 5.078 ( 0.340 1.450 -0.980) 1.783 5.733 ( -0.848 0.956 0.356) 1.327 5.873 ( -1.058 -0.989 0.404) 1.503 6.136 ( 2.649 -1.691 -0.987) 3.294 6.206 ( 0.336 -2.429 -1.228) 2.743 6.477 ( -0.966 3.622 -0.082) 3.750 ======================= Grid point 48 (27/86) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -0.451 3.206 -0.000) 3.238 1.059 ( 0.006 1.744 -0.000) 1.744 1.175 ( -3.665 -3.911 0.000) 5.360 1.275 ( 2.953 0.738 0.000) 3.044 1.361 ( -6.361 4.192 -0.000) 7.619 1.457 ( 0.230 2.097 -0.000) 2.109 1.732 ( -2.539 -2.880 0.000) 3.839 2.006 ( -1.352 0.331 -0.000) 1.391 2.653 ( 2.647 1.123 0.000) 2.875 3.194 ( 4.487 4.590 -0.000) 6.419 3.438 ( 1.895 -2.336 0.000) 3.008 3.521 ( -1.484 -0.845 -0.000) 1.707 3.929 ( -1.891 -0.268 -0.000) 1.910 3.995 ( -2.098 -3.497 0.000) 4.079 4.104 ( 4.414 1.320 0.000) 4.607 5.043 ( 2.052 1.264 0.000) 2.410 5.737 ( 0.033 0.779 -0.000) 0.779 5.895 ( -0.234 1.225 -0.000) 1.247 6.118 ( -1.289 -3.262 0.000) 3.507 6.199 ( -1.531 1.658 -0.000) 2.257 6.465 ( 3.331 1.672 0.000) 3.727 ======================= Grid point 49 (28/86) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -2.030 0.133 3.421) 3.980 0.972 ( -4.720 -2.558 2.392) 5.878 1.024 ( 4.015 -2.564 0.152) 4.766 1.191 ( 0.041 -0.904 2.128) 2.313 1.337 ( 1.369 -0.405 0.038) 1.428 1.531 ( 2.365 -4.715 2.375) 5.785 1.743 ( -0.400 -1.198 -0.447) 1.340 1.940 ( -0.336 -2.135 -5.899) 6.283 2.774 ( 0.036 3.626 3.412) 4.979 3.351 ( 2.569 4.354 0.446) 5.075 3.471 ( -1.252 -1.091 -0.422) 1.713 3.567 ( 2.028 1.338 -1.614) 2.917 3.729 ( -3.787 0.234 -1.846) 4.219 3.896 ( -0.703 -2.009 -0.096) 2.131 4.243 ( 0.613 1.477 1.207) 2.003 5.113 ( 0.508 1.632 0.241) 1.726 5.742 ( -0.142 -0.141 0.833) 0.857 5.883 ( -0.155 0.898 -1.297) 1.585 6.067 ( 0.362 -3.320 -0.339) 3.356 6.171 ( 0.602 -1.197 -0.850) 1.587 6.568 ( 0.156 3.443 0.325) 3.462 ======================= Grid point 50 (29/86) ======================= q-point: ( 0.06 -0.56 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -1.207 4.539 1.431) 4.910 0.979 ( 2.099 4.719 -0.373) 5.178 1.135 ( 1.572 -0.881 -1.042) 2.081 1.241 ( 1.222 -2.217 -2.487) 3.549 1.384 ( 1.693 -0.349 -1.664) 2.400 1.613 ( 2.809 -0.423 -1.675) 3.298 1.890 ( 3.633 -0.482 4.909) 6.126 1.941 ( 3.415 -3.736 -2.782) 5.776 2.679 ( -6.320 2.918 0.414) 6.974 3.211 ( -5.281 3.361 -3.317) 7.084 3.433 ( -1.668 -1.593 2.853) 3.669 3.544 ( 3.217 0.270 -0.207) 3.235 3.738 ( -0.856 -0.731 1.562) 1.925 3.964 ( 2.407 -0.626 0.642) 2.568 4.196 ( -2.739 0.343 -0.338) 2.781 5.079 ( -1.405 -0.341 -1.054) 1.789 5.763 ( 0.463 0.849 -0.459) 1.070 5.830 ( -1.056 0.904 0.740) 1.574 6.148 ( 1.949 -2.434 -0.393) 3.143 6.212 ( 3.199 -0.481 -0.937) 3.368 6.472 ( -4.075 1.049 -0.572) 4.246 ======================= Grid point 52 (30/86) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -0.972 -1.018 0.000) 1.407 0.947 ( -5.686 -4.073 -0.000) 6.994 1.054 ( -4.228 2.826 -0.000) 5.086 1.216 ( -4.833 -1.019 -0.000) 4.939 1.391 ( -2.774 3.203 -0.000) 4.238 1.419 ( -1.189 0.344 -0.000) 1.237 1.737 ( 2.302 0.536 0.000) 2.363 1.998 ( 0.527 -0.253 0.000) 0.585 2.737 ( 2.336 0.442 0.000) 2.377 3.357 ( 2.832 2.095 0.000) 3.523 3.476 ( 0.772 -1.300 0.000) 1.512 3.510 ( 3.710 1.911 0.000) 4.173 3.835 ( -4.084 -4.429 0.000) 6.025 3.890 ( -0.964 -0.470 -0.000) 1.073 4.211 ( 2.378 1.156 0.000) 2.644 5.111 ( 1.537 0.743 0.000) 1.707 5.739 ( -0.848 0.299 -0.000) 0.899 5.899 ( 1.458 -1.502 0.000) 2.093 6.054 ( -2.370 1.378 -0.000) 2.741 6.190 ( -1.677 0.777 -0.000) 1.848 6.567 ( 3.177 0.183 0.000) 3.182 ======================= Grid point 53 (31/86) ======================= q-point: ( 0.06 0.19 -0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -0.696 0.526 4.201) 4.291 0.968 ( 4.321 4.228 1.526) 6.235 1.066 ( 3.745 -1.784 1.026) 4.273 1.208 ( 2.665 -0.289 -0.640) 2.757 1.379 ( 1.373 -0.448 -3.319) 3.619 1.470 ( 2.323 -3.256 6.412) 7.558 1.733 ( -0.064 0.173 0.150) 0.238 1.935 ( 1.675 0.538 -5.565) 5.836 2.779 ( -3.067 -0.142 3.223) 4.452 3.383 ( -3.019 -2.692 2.221) 4.615 3.430 ( -2.491 0.647 -2.948) 3.913 3.526 ( -1.956 -0.241 0.532) 2.042 3.782 ( 2.949 2.983 -3.675) 5.577 3.896 ( 2.050 0.586 0.131) 2.137 4.234 ( -2.319 -0.690 1.591) 2.896 5.114 ( -1.544 -0.523 0.200) 1.643 5.747 ( 0.625 -0.299 0.704) 0.988 5.882 ( -1.000 1.098 -1.348) 2.006 6.054 ( 2.368 -0.893 0.079) 2.532 6.177 ( 1.566 -0.582 -1.025) 1.960 6.570 ( -3.193 -0.124 0.248) 3.205 ======================= Grid point 56 (32/86) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -0.084 -1.251 0.080) 1.256 1.075 ( 0.537 4.847 0.761) 4.935 1.180 ( -2.500 -3.057 -2.272) 4.555 1.275 ( 0.470 2.474 -0.795) 2.641 1.482 ( -1.015 -0.778 1.858) 2.256 1.626 ( -6.326 4.688 0.476) 7.888 1.852 ( -3.483 0.467 -4.490) 5.702 2.029 ( -2.811 -1.697 0.679) 3.353 2.573 ( 5.764 -1.158 0.760) 5.928 3.211 ( 3.468 4.754 -0.673) 5.923 3.300 ( 0.921 -3.638 2.253) 4.377 3.585 ( -1.947 0.483 -2.118) 2.917 3.794 ( 1.512 -3.930 3.215) 5.298 4.008 ( -1.883 -0.800 -0.434) 2.091 4.095 ( 2.858 1.841 -1.216) 3.611 5.033 ( 1.558 1.369 -0.101) 2.077 5.753 ( 0.428 0.606 0.153) 0.757 5.885 ( -0.707 -1.877 0.201) 2.015 6.143 ( -1.431 1.400 -0.169) 2.009 6.256 ( -1.245 1.644 0.315) 2.086 6.412 ( 2.653 0.003 0.587) 2.717 ======================= Grid point 57 (33/86) ======================= q-point: ( 0.06 -0.06 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 1.779 2.389 -0.000) 2.978 0.948 ( 4.609 5.681 -0.000) 7.316 1.017 ( -4.778 1.698 -0.000) 5.071 1.158 ( 1.235 -1.107 0.000) 1.659 1.323 ( -1.686 1.443 -0.000) 2.219 1.516 ( -1.425 5.443 -0.000) 5.627 1.755 ( -0.444 -0.139 -0.000) 0.465 2.007 ( 0.080 0.264 -0.000) 0.276 2.730 ( -0.315 -3.111 0.000) 3.127 3.343 ( -2.494 -3.547 0.000) 4.336 3.479 ( 1.197 0.458 0.000) 1.281 3.582 ( -2.998 -0.088 -0.000) 3.000 3.758 ( 5.097 -1.584 0.000) 5.338 3.898 ( 1.196 1.883 -0.000) 2.231 4.226 ( -1.018 -1.130 0.000) 1.521 5.110 ( -0.724 -1.658 0.000) 1.809 5.732 ( 0.079 0.258 -0.000) 0.270 5.899 ( 0.470 -1.359 0.000) 1.438 6.072 ( -0.695 3.613 -0.000) 3.679 6.183 ( -0.809 1.185 -0.000) 1.435 6.563 ( -0.211 -3.506 0.000) 3.512 ======================= Grid point 58 (34/86) ======================= q-point: ( 0.06 0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.876 -3.272 1.256) 3.613 1.014 ( -4.073 -4.809 -4.593) 7.798 1.144 ( 3.951 1.161 -1.672) 4.445 1.262 ( 1.513 0.756 0.107) 1.695 1.390 ( 3.866 -3.201 2.221) 5.489 1.490 ( 1.112 1.643 2.621) 3.287 1.804 ( 2.949 2.533 5.423) 6.673 1.992 ( 1.983 0.476 -1.578) 2.579 2.670 ( -4.195 -1.707 1.075) 4.655 3.201 ( -4.453 -5.109 1.052) 6.859 3.403 ( -1.808 3.006 -2.213) 4.147 3.545 ( 1.645 0.465 1.436) 2.232 3.861 ( 0.990 1.337 -5.388) 5.639 3.980 ( 2.177 1.011 -0.767) 2.520 4.148 ( -3.549 -0.416 2.717) 4.489 5.055 ( -1.865 -0.734 1.014) 2.246 5.737 ( -0.389 -0.846 -0.013) 0.931 5.886 ( 0.593 -1.038 -0.685) 1.378 6.122 ( 1.437 2.937 0.407) 3.295 6.195 ( 1.736 -1.002 -0.138) 2.009 6.471 ( -3.416 -1.462 0.399) 3.737 ======================= Grid point 60 (35/86) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -0.801 -0.883 1.099) 1.621 0.995 ( -5.867 -3.747 0.518) 6.980 1.165 ( -0.206 2.407 1.248) 2.719 1.279 ( -2.415 0.758 1.492) 2.938 1.430 ( -2.084 -0.092 1.909) 2.828 1.620 ( -1.784 3.422 -0.950) 3.974 1.764 ( -4.030 0.107 -5.030) 6.446 1.981 ( -1.140 1.566 0.306) 1.961 2.656 ( 5.551 -3.579 -1.089) 6.694 3.294 ( 5.540 -2.988 3.539) 7.221 3.378 ( 2.174 3.285 -1.750) 4.310 3.545 ( -2.254 0.229 -0.295) 2.285 3.735 ( 0.122 -3.293 0.939) 3.427 3.950 ( -2.519 0.575 -0.618) 2.656 4.191 ( 2.757 0.596 -0.566) 2.877 5.095 ( 0.982 1.123 0.479) 1.567 5.767 ( -1.044 -0.803 -0.055) 1.318 5.820 ( 1.673 -1.621 -0.157) 2.335 6.162 ( -2.344 3.703 0.759) 4.448 6.243 ( -2.791 1.109 1.619) 3.412 6.478 ( 3.537 -0.910 0.058) 3.652 ======================= Grid point 61 (36/86) ======================= q-point: ( 0.06 -0.06 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -7.389 -0.989 -0.000) 7.455 0.994 ( 4.195 -0.253 0.000) 4.202 1.149 ( 3.997 1.531 0.000) 4.280 1.199 ( 1.226 -0.967 0.000) 1.562 1.354 ( -0.576 2.663 -0.000) 2.725 1.512 ( -5.064 1.949 -0.000) 5.426 1.805 ( 0.190 5.633 -0.000) 5.636 2.003 ( -1.383 0.592 -0.000) 1.504 2.643 ( -0.037 -3.028 0.000) 3.028 3.171 ( -4.047 -5.224 0.000) 6.609 3.497 ( -0.505 0.351 -0.000) 0.615 3.544 ( -0.446 1.932 -0.000) 1.983 3.832 ( 5.167 -2.001 0.000) 5.541 4.000 ( 2.485 1.942 0.000) 3.154 4.147 ( -2.325 -2.032 -0.000) 3.088 5.042 ( -1.153 -2.029 0.000) 2.334 5.744 ( -0.341 0.559 -0.000) 0.655 5.858 ( -0.886 -1.521 0.000) 1.760 6.146 ( 1.380 0.596 0.000) 1.503 6.213 ( -0.796 4.429 -0.000) 4.500 6.449 ( -1.373 -4.612 0.000) 4.812 ======================= Grid point 63 (37/86) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 1.364 -3.066 5.355) 6.320 0.919 ( -4.382 -7.465 7.076) 11.180 1.162 ( 0.096 -0.477 0.206) 0.528 1.273 ( 0.872 0.647 2.462) 2.691 1.393 ( -0.851 -2.395 -0.446) 2.580 1.617 ( 1.630 -3.466 5.357) 6.585 1.917 ( 0.116 -0.366 -3.725) 3.745 2.009 ( 0.009 -0.533 1.021) 1.152 2.512 ( 3.471 -2.423 -4.844) 6.433 3.091 ( 1.325 -0.502 2.795) 3.134 3.490 ( -0.227 4.578 -1.917) 4.968 3.612 ( -3.327 -0.345 0.606) 3.400 3.732 ( 0.601 0.599 -4.982) 5.053 3.978 ( 0.470 -1.541 0.672) 1.745 4.165 ( 0.803 1.612 0.481) 1.864 5.107 ( -0.807 3.399 2.610) 4.361 5.730 ( 0.264 -2.366 -0.080) 2.382 5.786 ( 1.002 -1.431 -1.129) 2.080 6.197 ( 0.529 1.180 2.892) 3.168 6.285 ( -2.262 -1.520 1.237) 2.993 6.433 ( 0.344 3.720 1.003) 3.869 ======================= Grid point 64 (38/86) ======================= q-point: ( 0.06 0.69 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.218 0.407 2.421) 2.464 0.980 ( 3.271 5.306 1.395) 6.387 1.161 ( -3.474 0.358 0.963) 3.622 1.227 ( -1.184 0.574 -3.098) 3.366 1.418 ( -2.122 1.507 -0.930) 2.764 1.655 ( -1.246 2.689 1.298) 3.236 1.778 ( 1.298 4.360 -2.388) 5.138 2.018 ( -1.212 3.725 1.099) 4.068 2.627 ( 3.033 -7.599 -1.946) 8.411 3.336 ( 2.157 -3.874 3.322) 5.540 3.380 ( -0.877 -1.318 0.441) 1.644 3.568 ( 2.041 1.632 0.768) 2.724 3.672 ( -0.704 -1.732 -2.337) 2.993 3.949 ( -0.773 2.595 -0.627) 2.779 4.204 ( 0.272 -2.330 0.005) 2.346 5.093 ( -1.199 -1.066 0.415) 1.657 5.725 ( 0.625 -1.036 -0.342) 1.257 5.870 ( 1.651 0.765 -0.002) 1.820 6.161 ( -3.169 1.883 1.148) 3.861 6.240 ( -1.192 3.118 1.660) 3.728 6.474 ( 0.556 -3.763 -0.255) 3.813 ======================= Grid point 65 (39/86) ======================= q-point: ( 0.06 -0.06 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -11.333 -2.884 -0.000) 11.694 0.813 ( -10.728 -9.826 -0.000) 14.548 1.086 ( -10.802 -5.920 -0.000) 12.318 1.210 ( 2.868 -0.540 0.000) 2.919 1.368 ( -3.337 2.615 -0.000) 4.240 1.462 ( -1.354 0.988 -0.000) 1.676 1.926 ( 3.282 2.075 0.000) 3.883 2.022 ( 0.097 2.853 -0.000) 2.855 2.631 ( 1.248 -0.517 0.000) 1.351 3.019 ( -2.001 -2.566 0.000) 3.254 3.542 ( 2.108 2.377 -0.000) 3.177 3.593 ( 1.643 1.230 0.000) 2.052 3.902 ( 2.469 0.661 0.000) 2.556 3.992 ( -1.193 -1.921 0.000) 2.261 4.107 ( 0.498 -1.391 0.000) 1.478 5.011 ( 0.668 -0.350 0.000) 0.754 5.729 ( -1.905 0.373 -0.000) 1.941 5.815 ( -0.521 -1.216 0.000) 1.323 6.132 ( -1.094 -1.177 0.000) 1.607 6.300 ( -1.024 3.193 -0.000) 3.354 6.380 ( 2.358 -1.382 0.000) 2.733 ======================= Grid point 67 (40/86) ======================= q-point: ( 0.06 0.44 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( 2.691 -1.381 5.764) 6.509 0.910 ( 6.226 4.238 6.371) 9.865 1.176 ( 1.721 0.356 -0.564) 1.845 1.266 ( -0.594 -1.167 -0.382) 1.364 1.424 ( 3.915 0.916 1.694) 4.362 1.596 ( 1.862 -1.567 5.246) 5.783 1.915 ( -0.238 -0.029 -0.488) 0.543 2.019 ( 1.649 -0.144 -0.370) 1.696 2.502 ( 1.798 -3.531 -5.475) 6.758 3.104 ( 1.532 -1.488 2.839) 3.552 3.477 ( -5.893 0.844 -0.007) 5.953 3.600 ( 0.489 2.162 -0.699) 2.324 3.753 ( 0.041 0.200 -6.094) 6.097 3.979 ( 1.686 -0.536 1.051) 2.058 4.159 ( -1.956 -0.834 0.826) 2.282 5.106 ( -3.449 0.806 2.609) 4.399 5.695 ( 1.133 -0.608 -0.585) 1.413 5.833 ( 3.290 -0.643 -0.983) 3.494 6.189 ( -1.463 -0.676 2.778) 3.212 6.270 ( 0.377 2.191 2.124) 3.075 6.445 ( -2.864 -0.145 0.513) 2.913 ======================= Grid point 68 (41/86) ======================= q-point: ( 0.06 -0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 2.268 0.126 0.831) 2.419 1.055 ( -4.463 2.291 -1.961) 5.387 1.152 ( 0.701 0.589 -2.153) 2.340 1.251 ( -2.583 1.573 -1.747) 3.492 1.409 ( 0.824 2.968 -0.225) 3.089 1.693 ( -3.268 3.745 1.013) 5.072 1.904 ( 1.377 2.505 -1.396) 3.181 2.060 ( -1.765 2.782 1.988) 3.848 2.527 ( 2.987 -5.778 -0.851) 6.560 3.194 ( -5.975 -2.409 -0.020) 6.443 3.381 ( 4.423 -3.879 3.766) 6.985 3.613 ( -1.437 1.436 -1.789) 2.707 3.692 ( 4.061 0.978 0.013) 4.177 4.002 ( 0.552 1.844 -0.294) 1.948 4.131 ( -0.861 -3.332 -0.020) 3.441 5.031 ( -1.281 -1.488 -0.157) 1.970 5.741 ( 1.136 -0.024 -0.243) 1.162 5.885 ( -1.326 0.633 0.201) 1.483 6.151 ( -0.566 0.764 0.247) 0.982 6.287 ( -0.196 2.151 1.081) 2.415 6.383 ( -0.961 -3.169 -0.290) 3.324 ======================= Grid point 69 (42/86) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( -13.037 1.770 -0.000) 13.157 0.687 ( -13.809 0.083 -0.000) 13.809 1.005 ( -16.910 -0.693 -0.000) 16.925 1.221 ( 1.995 1.254 0.000) 2.356 1.396 ( -3.903 -0.140 -0.000) 3.905 1.465 ( -1.002 -0.671 -0.000) 1.206 1.933 ( 4.085 -0.873 0.000) 4.178 2.067 ( -0.443 0.524 -0.000) 0.687 2.619 ( 1.779 -0.329 0.000) 1.809 3.000 ( -1.716 0.695 -0.000) 1.851 3.565 ( 4.462 -0.960 0.000) 4.564 3.594 ( 1.737 -0.452 0.000) 1.795 3.943 ( -2.706 0.330 -0.000) 2.726 3.965 ( 3.231 2.140 0.000) 3.875 4.067 ( 0.387 -1.718 0.000) 1.761 5.006 ( 1.265 -0.062 0.000) 1.267 5.723 ( -1.485 -0.854 -0.000) 1.713 5.824 ( -1.920 1.797 -0.000) 2.630 6.117 ( -1.512 -0.152 -0.000) 1.520 6.304 ( 0.257 -1.992 0.000) 2.008 6.391 ( 2.259 1.409 0.000) 2.662 ======================= Grid point 70 (43/86) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -0.000 -0.000 17.796) 17.796 0.405 ( -0.000 -0.000 17.796) 17.796 0.568 ( -0.000 -0.000 25.726) 25.726 1.254 ( 0.000 0.000 -0.078) 0.078 1.254 ( 0.000 0.000 -0.078) 0.078 1.478 ( 0.000 0.000 -2.538) 2.538 2.037 ( 0.000 0.000 -2.689) 2.689 2.037 ( 0.000 0.000 -2.689) 2.689 2.575 ( 0.000 0.000 -7.192) 7.192 3.040 ( -0.000 -0.000 4.870) 4.870 3.636 ( 0.000 0.000 -0.408) 0.408 3.636 ( 0.000 0.000 -0.408) 0.408 3.798 ( -0.000 -0.000 1.626) 1.626 3.942 ( 0.000 0.000 -7.319) 7.319 4.258 ( -0.000 -0.000 1.636) 1.636 5.320 ( -0.000 -0.000 0.584) 0.584 5.671 ( 0.000 0.000 -0.409) 0.409 5.671 ( 0.000 0.000 -0.409) 0.409 6.109 ( -0.000 -0.000 3.368) 3.368 6.109 ( -0.000 -0.000 3.368) 3.368 6.620 ( 0.000 0.000 -0.293) 0.293 ======================= Grid point 71 (44/86) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 3.683 0.580 6.701) 7.668 0.989 ( 6.653 0.549 7.661) 10.161 1.164 ( 3.251 -0.899 0.975) 3.511 1.251 ( -0.342 0.346 0.823) 0.956 1.418 ( 3.910 -1.226 -0.688) 4.155 1.583 ( 5.236 0.823 8.333) 9.876 1.911 ( -0.197 0.084 -0.758) 0.788 2.014 ( 1.892 -0.331 -3.236) 3.764 2.468 ( 1.214 0.438 -5.915) 6.055 3.085 ( -0.193 -0.450 2.656) 2.701 3.488 ( -5.708 0.278 -1.335) 5.868 3.637 ( 0.427 1.015 0.387) 1.167 3.744 ( -0.442 -1.248 -6.065) 6.208 3.969 ( 2.704 -0.003 1.327) 3.012 4.153 ( -3.175 0.232 0.734) 3.267 5.116 ( -4.782 0.034 2.882) 5.583 5.704 ( 1.624 1.371 -0.734) 2.248 5.805 ( 3.432 -1.824 -0.884) 3.986 6.185 ( -0.864 0.341 3.065) 3.203 6.301 ( 2.328 0.624 2.121) 3.210 6.438 ( -5.677 -0.541 0.546) 5.729 ======================= Grid point 72 (45/86) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.796 0.142 1.196) 1.444 1.082 ( -4.431 -0.445 -4.281) 6.177 1.173 ( 0.575 2.294 -0.829) 2.506 1.264 ( -2.764 0.026 -3.408) 4.388 1.473 ( 1.999 2.199 1.491) 3.325 1.722 ( -4.694 -1.719 2.667) 5.666 1.909 ( -1.057 -1.819 -2.486) 3.256 2.075 ( 1.142 -1.320 0.686) 1.875 2.483 ( 3.257 1.953 0.950) 3.914 3.171 ( -5.742 0.328 -0.280) 5.758 3.314 ( 4.543 -2.234 2.954) 5.862 3.614 ( -0.747 -0.836 -2.278) 2.539 3.745 ( 3.926 3.139 0.818) 5.093 4.026 ( -0.049 0.352 -0.110) 0.372 4.077 ( -0.995 -1.408 -0.326) 1.755 5.015 ( -1.466 0.042 -0.076) 1.469 5.744 ( 0.443 0.333 -0.001) 0.555 5.893 ( 0.060 0.042 0.162) 0.177 6.159 ( -1.037 -0.110 0.145) 1.053 6.280 ( -1.047 -1.455 -0.541) 1.873 6.375 ( -0.352 1.273 1.258) 1.824 ======================= Grid point 78 (46/86) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 3.794 5.316 2.058) 6.848 0.892 ( 8.339 6.770 -5.527) 12.080 1.163 ( -2.223 -0.349 -1.157) 2.530 1.248 ( -2.355 0.799 1.058) 2.703 1.370 ( -0.193 -0.326 1.298) 1.352 1.518 ( 2.147 -0.170 6.309) 6.667 1.881 ( -1.371 -4.764 3.897) 6.306 1.988 ( -1.372 0.651 -0.826) 1.729 2.634 ( 1.818 1.663 -0.730) 2.570 3.103 ( 2.866 4.228 0.879) 5.183 3.472 ( -0.213 -3.458 -1.058) 3.622 3.562 ( -1.448 -1.290 0.395) 1.979 3.863 ( -2.485 0.824 -5.042) 5.681 3.987 ( 0.736 0.333 -1.019) 1.301 4.149 ( 1.109 -0.137 2.158) 2.430 5.045 ( 0.235 0.192 1.950) 1.973 5.726 ( 1.444 0.158 0.019) 1.453 5.848 ( -0.460 2.289 -0.585) 2.407 6.166 ( 0.214 0.536 0.654) 0.872 6.211 ( -1.177 -3.865 0.112) 4.041 6.434 ( 0.829 1.955 0.881) 2.299 ======================= Grid point 79 (47/86) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -0.455 0.826 0.174) 0.959 1.020 ( -1.110 -0.524 2.506) 2.790 1.124 ( -0.619 -5.450 -0.583) 5.516 1.231 ( 2.109 -1.140 0.112) 2.400 1.390 ( 1.332 -3.222 1.984) 4.012 1.595 ( -1.588 -2.218 -2.316) 3.578 1.860 ( -1.325 -3.839 -0.780) 4.135 1.921 ( 1.592 -5.483 -0.396) 5.723 2.705 ( -0.306 7.252 0.664) 7.289 3.279 ( 2.995 4.318 1.945) 5.604 3.377 ( -3.751 4.239 -4.085) 6.981 3.562 ( 0.839 -3.091 -0.424) 3.231 3.730 ( 0.226 0.493 2.610) 2.665 3.957 ( 0.011 -3.144 0.209) 3.151 4.198 ( -0.125 3.568 -0.744) 3.647 5.075 ( -0.031 2.247 0.064) 2.248 5.755 ( -1.061 0.297 0.418) 1.179 5.866 ( 1.685 -0.654 -0.071) 1.809 6.114 ( -0.549 -2.244 -0.599) 2.387 6.204 ( -0.196 -2.764 -0.014) 2.771 6.486 ( 0.158 4.775 0.320) 4.789 ======================= Grid point 82 (48/86) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -0.093 6.055 -0.000) 6.056 0.991 ( 5.285 5.998 -0.000) 7.994 1.180 ( 4.149 0.622 0.000) 4.196 1.225 ( -0.539 -1.728 0.000) 1.810 1.465 ( -3.162 4.379 -0.000) 5.401 1.504 ( -3.942 7.008 -0.000) 8.041 1.809 ( -4.208 -2.616 -0.000) 4.955 2.052 ( -2.618 0.318 -0.000) 2.637 2.601 ( 2.294 -0.896 0.000) 2.463 3.106 ( 3.761 3.864 -0.000) 5.392 3.427 ( -0.885 -4.451 0.000) 4.538 3.555 ( -1.578 -0.545 -0.000) 1.669 3.938 ( 1.683 -3.828 0.000) 4.182 4.020 ( 2.770 2.206 0.000) 3.541 4.026 ( -1.225 -1.327 0.000) 1.806 5.006 ( 1.327 0.481 0.000) 1.412 5.738 ( -0.200 1.100 -0.000) 1.118 5.894 ( 0.603 1.314 -0.000) 1.446 6.136 ( -0.509 -0.693 0.000) 0.860 6.234 ( -1.782 0.399 -0.000) 1.826 6.411 ( 1.851 0.419 0.000) 1.898 ======================= Grid point 83 (49/86) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 1.824 0.181 1.237) 2.212 1.011 ( -2.935 0.286 1.048) 3.130 1.087 ( -3.609 -3.175 0.187) 4.810 1.214 ( -2.017 0.697 -1.031) 2.370 1.331 ( -1.289 0.655 1.609) 2.163 1.492 ( 1.231 -2.853 1.637) 3.512 1.753 ( -1.341 -2.743 2.773) 4.124 1.961 ( -1.327 -1.441 -3.951) 4.410 2.744 ( 2.771 3.098 3.073) 5.169 3.287 ( 3.706 5.718 0.928) 6.877 3.456 ( 2.727 -1.654 -1.804) 3.664 3.526 ( 0.233 -0.136 0.537) 0.601 3.817 ( -3.532 -0.036 -3.907) 5.267 3.929 ( -2.388 -2.523 -0.773) 3.559 4.211 ( 2.432 1.454 1.949) 3.440 5.091 ( 1.527 1.591 0.640) 2.296 5.744 ( 0.107 -0.078 0.637) 0.650 5.879 ( 0.062 1.321 -1.294) 1.850 6.086 ( -1.760 -3.527 0.072) 3.942 6.171 ( -0.591 -0.121 -0.476) 0.768 6.537 ( 2.664 2.980 0.416) 4.019 ======================= Grid point 84 (50/86) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -2.000 2.651 0.751) 3.404 0.980 ( -2.123 1.850 4.305) 5.145 1.086 ( 3.246 -1.513 -1.696) 3.962 1.233 ( 0.169 -2.467 -1.293) 2.790 1.345 ( 1.950 -2.794 -0.867) 3.516 1.568 ( 0.791 0.592 -3.984) 4.105 1.813 ( 3.397 -2.370 3.482) 5.411 1.863 ( 3.779 -5.071 -1.326) 6.462 2.784 ( -3.692 3.876 0.184) 5.356 3.328 ( -5.257 2.651 -2.944) 6.583 3.433 ( 1.146 3.509 0.576) 3.736 3.524 ( -0.869 -1.253 0.256) 1.546 3.741 ( 0.860 -0.985 2.528) 2.846 3.915 ( 1.921 -1.920 0.559) 2.773 4.241 ( -1.516 1.590 -0.542) 2.263 5.105 ( -1.029 1.051 -0.537) 1.566 5.754 ( 0.157 0.751 -0.050) 0.768 5.856 ( -1.085 -0.333 0.435) 1.216 6.091 ( 2.895 -2.368 -0.410) 3.763 6.171 ( 1.043 -1.011 -0.674) 1.601 6.544 ( -2.686 2.613 -0.156) 3.750 ======================= Grid point 86 (51/86) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -2.255 -0.853 -0.000) 2.411 1.072 ( -5.304 -4.485 -0.000) 6.946 1.123 ( -1.379 3.247 -0.000) 3.528 1.292 ( -0.885 0.645 -0.000) 1.095 1.460 ( -3.047 2.546 -0.000) 3.970 1.475 ( -5.717 2.777 -0.000) 6.356 1.718 ( -1.539 0.454 -0.000) 1.605 1.999 ( -0.882 -1.012 0.000) 1.342 2.671 ( 3.896 0.238 0.000) 3.903 3.281 ( 4.222 3.892 0.000) 5.742 3.391 ( 4.210 -2.243 0.000) 4.770 3.520 ( -1.730 0.622 -0.000) 1.839 3.873 ( 0.396 -5.634 0.000) 5.648 3.939 ( -3.301 -0.714 -0.000) 3.377 4.147 ( 3.618 2.269 0.000) 4.270 5.071 ( 2.174 1.430 0.000) 2.602 5.755 ( -0.465 0.926 -0.000) 1.037 5.880 ( 0.181 -2.656 0.000) 2.662 6.102 ( -2.159 1.906 -0.000) 2.881 6.233 ( -2.175 1.582 -0.000) 2.689 6.486 ( 4.190 0.263 0.000) 4.198 ======================= Grid point 87 (52/86) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.000 0.000 2.315) 2.315 0.922 ( -0.000 -0.000 7.575) 7.575 1.007 ( 0.000 -0.000 -0.252) 0.252 1.169 ( -0.000 -0.000 1.449) 1.449 1.371 ( -0.000 -0.000 -3.543) 3.543 1.442 ( -0.000 -0.000 7.310) 7.310 1.744 ( -0.000 -0.000 -1.678) 1.678 1.914 ( -0.000 -0.000 -7.895) 7.895 2.811 ( -0.000 -0.000 3.763) 3.763 3.419 ( -0.000 -0.000 2.650) 2.650 3.438 ( -0.000 0.000 -2.550) 2.550 3.587 ( 0.000 -0.000 0.354) 0.354 3.723 ( -0.000 -0.000 -3.800) 3.800 3.878 ( -0.000 0.000 -0.196) 0.196 4.258 ( -0.000 -0.000 1.509) 1.509 5.130 ( -0.000 -0.000 0.208) 0.208 5.740 ( -0.000 -0.000 0.928) 0.928 5.898 ( -0.000 -0.000 -1.874) 1.874 6.024 ( -0.000 -0.000 0.167) 0.167 6.160 ( -0.000 -0.000 -0.922) 0.922 6.605 ( -0.000 -0.000 0.266) 0.266 ======================= Grid point 92 (53/86) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -1.165 3.404 -0.000) 3.598 0.904 ( -1.688 0.270 -0.000) 1.709 1.113 ( -4.062 2.920 -0.000) 5.003 1.207 ( -5.009 -1.029 -0.000) 5.113 1.374 ( -3.302 1.060 -0.000) 3.468 1.549 ( -1.789 6.114 -0.000) 6.371 1.736 ( 1.915 0.156 0.000) 1.922 1.994 ( 0.998 0.153 0.000) 1.009 2.712 ( 2.065 -3.058 0.000) 3.690 3.372 ( 0.265 -0.008 0.000) 0.265 3.443 ( 2.401 -2.079 0.000) 3.176 3.562 ( 3.642 2.463 0.000) 4.397 3.728 ( -1.631 -5.383 0.000) 5.625 3.899 ( -1.296 1.320 -0.000) 1.850 4.224 ( 1.157 -0.125 0.000) 1.164 5.113 ( 0.336 -0.492 0.000) 0.596 5.739 ( -0.859 -0.500 -0.000) 0.994 5.868 ( 2.252 -0.742 0.000) 2.371 6.114 ( -2.963 3.621 -0.000) 4.678 6.211 ( -2.020 1.461 -0.000) 2.493 6.540 ( 2.357 -2.622 0.000) 3.525 ======================= Grid point 96 (54/86) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -0.694 -0.796 3.009) 3.189 1.111 ( -4.276 -3.487 0.165) 5.520 1.148 ( 0.843 2.289 0.145) 2.444 1.320 ( -0.904 1.277 0.019) 1.565 1.443 ( 0.606 -2.526 2.440) 3.563 1.689 ( -4.989 1.354 1.493) 5.381 1.860 ( -4.835 -0.416 -4.168) 6.397 1.995 ( -0.124 -0.842 -1.516) 1.739 2.527 ( 6.665 -3.548 -0.209) 7.553 3.203 ( 2.874 -3.412 3.377) 5.595 3.344 ( 0.858 5.719 -1.404) 5.951 3.599 ( -2.406 0.679 -1.982) 3.190 3.717 ( 1.592 -3.334 0.877) 3.797 3.996 ( -1.868 -0.182 -0.204) 1.888 4.134 ( 2.530 1.665 -0.336) 3.047 5.077 ( 0.720 2.893 0.756) 3.076 5.756 ( 1.729 -0.379 -0.075) 1.771 5.825 ( -1.767 -3.493 -0.242) 3.922 6.194 ( -0.765 3.114 1.024) 3.366 6.299 ( -2.410 2.270 0.916) 3.435 6.412 ( 2.637 0.306 0.814) 2.776 ======================= Grid point 97 (55/86) ======================= q-point: ( 0.12 -0.12 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 2.851 1.847 0.000) 3.397 1.042 ( -7.102 -0.903 -0.000) 7.159 1.073 ( 3.334 5.156 -0.000) 6.140 1.161 ( 1.600 3.547 -0.000) 3.891 1.373 ( -1.331 1.162 -0.000) 1.767 1.597 ( -3.061 3.974 -0.000) 5.016 1.807 ( 0.232 4.643 -0.000) 4.649 2.028 ( -0.621 2.075 -0.000) 2.166 2.637 ( 0.763 -5.748 0.000) 5.798 3.264 ( -5.001 -3.867 -0.000) 6.321 3.477 ( 2.664 -1.002 0.000) 2.846 3.581 ( -2.741 0.124 -0.000) 2.743 3.712 ( 6.245 -2.248 0.000) 6.637 3.950 ( 1.747 2.770 -0.000) 3.275 4.188 ( -1.468 -2.473 0.000) 2.876 5.068 ( -1.343 -2.189 0.000) 2.568 5.737 ( 0.827 0.140 0.000) 0.838 5.882 ( -0.828 -0.189 -0.000) 0.849 6.132 ( -0.472 1.815 -0.000) 1.876 6.233 ( -1.164 3.677 -0.000) 3.856 6.470 ( -0.537 -5.127 0.000) 5.155 ======================= Grid point 100 (56/86) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -2.170 2.495 7.035) 7.773 0.942 ( -1.229 -0.215 1.869) 2.247 1.192 ( 0.298 -0.108 2.090) 2.114 1.267 ( -2.404 -1.316 -1.148) 2.971 1.439 ( 0.398 0.421 0.791) 0.981 1.659 ( -0.261 1.072 2.070) 2.346 1.788 ( -1.655 2.214 -5.847) 6.467 2.028 ( 0.433 2.410 -1.621) 2.936 2.542 ( 5.137 -7.319 -1.405) 9.051 3.226 ( 5.377 -3.496 3.373) 7.246 3.443 ( -1.866 3.072 -0.771) 3.676 3.547 ( -1.263 0.083 -0.182) 1.279 3.685 ( 0.080 -1.607 -1.631) 2.291 3.975 ( -1.429 1.570 -0.107) 2.126 4.188 ( 1.222 -0.912 -0.092) 1.527 5.120 ( -1.445 1.322 0.922) 2.165 5.722 ( -0.368 -2.510 -0.110) 2.539 5.817 ( 3.162 0.296 -0.570) 3.226 6.236 ( -3.233 2.572 1.717) 4.474 6.266 ( -1.625 1.746 2.058) 3.150 6.459 ( 0.784 -0.801 0.047) 1.122 ======================= Grid point 101 (57/86) ======================= q-point: ( 0.12 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -9.225 -0.739 -0.000) 9.255 0.959 ( -1.873 -3.338 0.000) 3.827 1.138 ( -0.520 -2.490 0.000) 2.544 1.188 ( 1.010 1.847 -0.000) 2.105 1.433 ( -0.528 4.172 -0.000) 4.205 1.564 ( -8.222 1.951 -0.000) 8.451 1.890 ( 0.299 1.658 -0.000) 1.685 2.039 ( -1.775 2.880 -0.000) 3.384 2.589 ( 2.876 -2.009 0.000) 3.509 3.081 ( -4.282 -3.128 -0.000) 5.303 3.499 ( 2.474 -0.525 0.000) 2.529 3.574 ( 0.133 0.717 -0.000) 0.729 3.811 ( 5.483 0.653 0.000) 5.522 4.017 ( 0.107 -0.165 0.000) 0.197 4.101 ( -0.704 -2.371 0.000) 2.473 5.007 ( -0.377 -1.295 0.000) 1.348 5.751 ( -0.104 -0.034 -0.000) 0.109 5.845 ( -2.299 0.453 -0.000) 2.343 6.145 ( -0.294 -0.190 -0.000) 0.350 6.305 ( 0.823 3.358 -0.000) 3.457 6.359 ( -0.716 -3.442 0.000) 3.516 ======================= Grid point 103 (58/86) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.738 ( -1.202 -0.656 12.901) 12.974 0.793 ( 3.121 -1.822 8.955) 9.656 1.134 ( 2.547 -2.320 1.372) 3.708 1.279 ( -0.115 -0.700 0.801) 1.070 1.343 ( 3.289 -1.828 1.490) 4.047 1.528 ( 3.813 -4.236 7.409) 9.348 1.926 ( -0.696 0.784 -4.201) 4.330 1.985 ( 1.305 -1.288 -2.081) 2.774 2.458 ( 2.178 -2.458 -6.859) 7.605 3.098 ( -0.527 0.780 2.422) 2.598 3.572 ( -2.101 2.931 -0.857) 3.707 3.607 ( -1.902 0.046 -0.703) 2.029 3.743 ( 0.545 0.516 -6.398) 6.442 3.939 ( 2.037 -2.089 2.067) 3.576 4.202 ( -1.957 1.831 0.369) 2.706 5.186 ( -3.954 3.939 3.164) 6.415 5.682 ( 0.114 -1.826 -0.488) 1.893 5.759 ( 3.612 -1.566 -1.723) 4.297 6.209 ( -0.174 -0.275 4.485) 4.497 6.250 ( 0.999 -1.113 2.562) 2.967 6.514 ( -3.265 3.500 0.602) 4.824 ======================= Grid point 104 (59/86) ======================= q-point: ( 0.12 0.62 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( 0.395 1.113 3.837) 4.015 1.097 ( 2.026 4.697 2.887) 5.874 1.156 ( -1.973 -0.468 -3.543) 4.083 1.256 ( 1.117 2.533 0.275) 2.782 1.421 ( -1.210 -0.759 -3.355) 3.647 1.723 ( 0.591 3.516 3.732) 5.161 1.871 ( 1.339 4.267 -2.618) 5.182 2.079 ( 0.211 1.066 1.893) 2.182 2.460 ( 3.409 -7.138 -2.592) 8.324 3.246 ( 3.772 -4.170 3.634) 6.695 3.361 ( -5.443 -0.855 0.747) 5.560 3.611 ( 3.112 2.367 -1.728) 4.275 3.649 ( -1.355 -0.418 -2.041) 2.485 3.998 ( -0.178 2.020 -0.243) 2.043 4.147 ( -0.654 -2.945 0.376) 3.040 5.074 ( -2.904 -0.648 0.697) 3.056 5.713 ( 1.519 -0.064 -0.331) 1.556 5.879 ( 1.968 -0.106 -0.158) 1.977 6.185 ( -2.686 0.723 1.223) 3.039 6.307 ( -1.452 2.909 1.837) 3.734 6.403 ( -1.239 -2.884 -0.157) 3.143 ======================= Grid point 105 (60/86) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -7.901 0.807 -0.000) 7.942 0.915 ( -7.919 0.808 -0.000) 7.960 1.125 ( 0.212 1.023 -0.000) 1.045 1.220 ( 0.587 1.032 -0.000) 1.187 1.489 ( -2.384 0.897 -0.000) 2.547 1.568 ( -10.346 -1.699 -0.000) 10.485 1.879 ( 1.051 -2.266 0.000) 2.498 2.081 ( -0.743 0.373 -0.000) 0.831 2.570 ( 3.008 0.356 0.000) 3.029 3.055 ( -3.950 0.767 -0.000) 4.024 3.466 ( 5.153 -2.367 0.000) 5.671 3.576 ( 0.196 -0.399 0.000) 0.445 3.865 ( 5.325 4.083 0.000) 6.711 4.006 ( -2.139 -0.519 -0.000) 2.201 4.056 ( 0.296 -1.831 0.000) 1.855 4.993 ( -0.099 -0.014 -0.000) 0.100 5.745 ( -0.546 -0.432 -0.000) 0.697 5.869 ( -2.198 1.546 -0.000) 2.687 6.142 ( -0.843 -0.177 -0.000) 0.861 6.278 ( 1.539 -2.657 0.000) 3.071 6.377 ( -0.541 1.932 -0.000) 2.006 ======================= Grid point 107 (61/86) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -1.003 0.458 12.688) 12.736 0.830 ( 8.002 -0.322 10.037) 12.841 1.089 ( 3.843 0.002 6.859) 7.862 1.261 ( -0.400 0.247 1.131) 1.224 1.323 ( 4.734 -0.476 1.393) 4.958 1.483 ( 3.406 0.117 6.446) 7.291 1.933 ( -1.455 -0.053 -4.131) 4.380 1.973 ( 1.870 0.034 -4.480) 4.854 2.431 ( 2.007 0.084 -7.432) 7.699 3.108 ( -1.491 -0.066 2.383) 2.812 3.587 ( -3.606 -0.333 -1.209) 3.818 3.629 ( 0.308 0.740 -0.547) 0.970 3.745 ( 0.338 -0.450 -6.963) 6.985 3.912 ( 2.432 0.048 2.792) 3.703 4.225 ( -3.457 0.030 0.110) 3.458 5.236 ( -6.673 -0.002 2.880) 7.268 5.673 ( 1.244 0.945 -0.764) 1.739 5.725 ( 4.363 -1.047 -1.681) 4.791 6.200 ( -0.575 0.195 4.754) 4.793 6.244 ( 2.948 -0.024 3.742) 4.764 6.553 ( -4.931 -0.063 0.203) 4.935 ======================= Grid point 108 (62/86) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.480 0.368 4.105) 4.149 1.140 ( -0.352 -0.562 -2.028) 2.134 1.153 ( 0.454 0.709 -0.787) 1.152 1.312 ( -0.924 1.644 -0.022) 1.886 1.419 ( 2.585 1.093 -0.738) 2.902 1.763 ( 0.532 -0.612 4.140) 4.218 1.932 ( -1.000 0.448 -2.482) 2.713 2.021 ( 4.016 -4.742 0.865) 6.273 2.415 ( 3.316 2.975 -1.894) 4.841 3.186 ( 3.624 -1.273 3.231) 5.019 3.344 ( -6.643 -0.674 -0.266) 6.683 3.631 ( -0.406 -0.649 -3.090) 3.183 3.674 ( 2.430 2.418 -0.204) 3.434 4.021 ( 0.449 -0.170 0.381) 0.613 4.106 ( -1.737 -0.370 -0.064) 1.777 5.068 ( -3.639 0.077 0.854) 3.739 5.724 ( 1.452 1.165 -0.313) 1.887 5.862 ( 2.803 -1.475 -0.122) 3.170 6.196 ( -2.438 0.344 1.261) 2.766 6.336 ( -4.250 -0.841 -0.127) 4.334 6.375 ( 0.448 0.812 1.795) 2.020 ======================= Grid point 119 (63/86) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -1.197 1.514 0.101) 1.932 0.997 ( 2.778 -2.625 -1.261) 4.025 1.057 ( -2.701 -0.947 2.911) 4.082 1.212 ( 1.294 -0.408 -0.713) 1.533 1.320 ( 0.148 -2.800 0.687) 2.887 1.577 ( -0.470 0.369 -1.175) 1.318 1.775 ( -0.479 -4.064 -0.337) 4.105 1.812 ( 0.596 -4.598 0.167) 4.640 2.823 ( -0.050 3.982 0.124) 3.984 3.365 ( 1.112 3.457 1.565) 3.954 3.453 ( -2.102 2.013 -2.385) 3.763 3.530 ( 1.017 1.401 -0.593) 1.830 3.721 ( 0.031 -2.012 1.460) 2.486 3.896 ( -0.004 -2.241 0.061) 2.242 4.257 ( -0.020 2.031 -0.236) 2.045 5.116 ( -0.006 1.579 0.031) 1.580 5.757 ( -0.279 -0.075 0.194) 0.348 5.862 ( 0.465 0.334 -0.056) 0.576 6.060 ( -0.192 -2.649 -0.356) 2.680 6.161 ( -0.005 -1.366 0.163) 1.376 6.573 ( 0.018 3.299 0.067) 3.300 ======================= Grid point 122 (64/86) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -1.329 -0.331 -0.000) 1.370 1.098 ( 2.714 4.252 -0.000) 5.044 1.152 ( -2.179 -3.371 0.000) 4.014 1.244 ( 3.914 3.835 0.000) 5.480 1.508 ( -1.271 0.082 -0.000) 1.273 1.649 ( -9.479 5.541 -0.000) 10.980 1.786 ( -3.880 0.099 -0.000) 3.881 2.036 ( -2.401 -2.223 -0.000) 3.272 2.581 ( 4.771 -1.389 0.000) 4.969 3.202 ( 3.068 5.583 -0.000) 6.370 3.336 ( 0.943 -4.440 0.000) 4.539 3.556 ( -1.659 0.556 -0.000) 1.750 3.835 ( 3.222 -5.560 0.000) 6.426 3.998 ( -2.396 -0.785 -0.000) 2.522 4.081 ( 2.301 2.781 -0.000) 3.610 5.031 ( 1.513 1.929 -0.000) 2.451 5.754 ( 0.408 0.459 -0.000) 0.614 5.888 ( -0.628 -2.070 0.000) 2.163 6.141 ( -1.563 1.880 -0.000) 2.445 6.262 ( -0.485 2.019 -0.000) 2.077 6.419 ( 2.009 0.226 0.000) 2.021 ======================= Grid point 127 (65/86) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -2.081 3.008 -0.000) 3.658 1.000 ( -5.390 -2.324 -0.000) 5.870 1.176 ( -1.504 1.784 -0.000) 2.333 1.301 ( -3.011 -0.306 -0.000) 3.027 1.447 ( -3.225 -0.668 -0.000) 3.293 1.596 ( -3.235 5.699 -0.000) 6.553 1.716 ( -1.366 -0.534 -0.000) 1.467 1.975 ( 0.661 -0.762 0.000) 1.009 2.645 ( 4.518 -3.205 0.000) 5.539 3.326 ( 3.894 -1.591 0.000) 4.206 3.371 ( 3.592 2.313 0.000) 4.272 3.538 ( -1.151 0.916 -0.000) 1.471 3.751 ( -0.101 -5.481 0.000) 5.482 3.942 ( -2.571 0.935 -0.000) 2.735 4.183 ( 2.595 1.060 0.000) 2.803 5.100 ( 0.806 1.405 -0.000) 1.620 5.765 ( -1.372 -0.616 -0.000) 1.504 5.820 ( 2.092 -2.108 0.000) 2.970 6.172 ( -2.319 4.260 -0.000) 4.851 6.263 ( -2.826 1.351 -0.000) 3.132 6.478 ( 3.316 -0.877 0.000) 3.430 ======================= Grid point 131 (66/86) ======================= q-point: ( 0.19 -0.19 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -2.768 1.460 -0.000) 3.129 1.005 ( 2.832 7.407 -0.000) 7.930 1.157 ( -3.716 -1.707 -0.000) 4.089 1.182 ( -3.651 2.173 -0.000) 4.249 1.402 ( -1.377 -0.176 -0.000) 1.388 1.643 ( -1.721 4.541 -0.000) 4.856 1.781 ( 2.298 3.595 -0.000) 4.267 2.022 ( 1.133 2.914 -0.000) 3.126 2.606 ( 2.429 -7.299 0.000) 7.693 3.366 ( -4.490 -1.427 -0.000) 4.712 3.390 ( 5.404 -2.219 0.000) 5.842 3.591 ( 4.527 -0.073 0.000) 4.528 3.639 ( -2.180 -2.301 0.000) 3.170 3.942 ( -0.860 2.622 -0.000) 2.759 4.202 ( 0.128 -1.940 0.000) 1.944 5.097 ( -1.507 -0.912 -0.000) 1.762 5.721 ( 0.499 -0.966 0.000) 1.087 5.870 ( 2.013 0.562 0.000) 2.090 6.175 ( -3.562 1.928 -0.000) 4.050 6.261 ( -1.468 3.371 -0.000) 3.677 6.471 ( 0.438 -3.790 0.000) 3.815 ======================= Grid point 134 (67/86) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -0.105 2.164 6.858) 7.192 1.030 ( -4.562 -3.999 2.944) 6.743 1.170 ( 1.303 -0.582 0.923) 1.699 1.309 ( -1.334 -1.807 -0.467) 2.294 1.408 ( 2.149 -0.872 2.800) 3.636 1.695 ( -3.022 -0.458 2.259) 3.801 1.828 ( -2.552 -1.673 -3.983) 5.018 1.996 ( 2.657 -0.033 -2.648) 3.752 2.428 ( 5.478 -5.738 -2.334) 8.269 3.144 ( 2.431 -2.120 1.871) 3.729 3.458 ( -0.520 5.075 -0.859) 5.174 3.607 ( -3.252 0.062 -1.378) 3.532 3.665 ( 1.640 -1.621 -0.994) 2.511 3.998 ( -0.732 0.164 1.105) 1.335 4.161 ( 1.147 1.146 -0.646) 1.745 5.148 ( -1.172 3.996 1.247) 4.347 5.728 ( 1.084 -2.618 -0.083) 2.835 5.764 ( 0.545 -2.062 -0.887) 2.310 6.258 ( 0.159 2.941 2.453) 3.833 6.325 ( -2.900 -0.118 2.006) 3.528 6.446 ( 0.436 3.147 0.297) 3.191 ======================= Grid point 135 (68/86) ======================= q-point: ( 0.19 -0.19 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 1.752 0.519 0.000) 1.827 1.013 ( -5.562 -0.466 -0.000) 5.581 1.153 ( 0.750 2.372 -0.000) 2.488 1.205 ( -3.057 -0.752 -0.000) 3.148 1.412 ( 1.876 4.136 -0.000) 4.542 1.702 ( -4.611 5.155 -0.000) 6.916 1.887 ( 0.706 2.295 -0.000) 2.401 2.083 ( -1.966 2.265 -0.000) 2.999 2.518 ( 3.945 -4.730 0.000) 6.160 3.196 ( -6.682 -2.565 -0.000) 7.157 3.429 ( 4.403 -3.559 0.000) 5.661 3.586 ( -1.109 0.218 -0.000) 1.131 3.696 ( 5.292 1.145 0.000) 5.415 3.999 ( 0.880 1.865 -0.000) 2.062 4.129 ( -1.455 -3.124 0.000) 3.446 5.029 ( -1.827 -1.416 -0.000) 2.311 5.738 ( 1.185 0.118 0.000) 1.190 5.888 ( -1.223 0.534 -0.000) 1.335 6.155 ( -1.017 0.693 -0.000) 1.230 6.298 ( -0.555 1.155 -0.000) 1.281 6.382 ( -1.090 -2.170 0.000) 2.428 ======================= Grid point 138 (69/86) ======================= q-point: ( 0.19 0.56 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -2.590 -0.091 7.062) 7.522 1.025 ( 3.783 5.202 4.582) 7.897 1.171 ( 1.124 -1.201 0.273) 1.667 1.253 ( -1.244 0.490 -0.321) 1.376 1.425 ( 1.164 -1.845 -2.140) 3.056 1.690 ( 1.556 2.107 4.044) 4.818 1.849 ( 1.103 3.606 -4.638) 5.978 2.044 ( 3.229 -2.013 1.568) 4.115 2.389 ( 3.574 -6.136 -4.344) 8.324 3.161 ( 3.433 -2.637 2.141) 4.829 3.487 ( -5.752 0.608 0.643) 5.820 3.562 ( 1.321 1.860 -2.203) 3.172 3.668 ( -0.121 -0.173 -2.004) 2.015 4.002 ( 0.007 0.857 1.047) 1.353 4.162 ( -0.922 -1.282 -0.391) 1.627 5.147 ( -4.088 1.182 1.214) 4.425 5.685 ( 1.075 -0.919 -0.335) 1.454 5.814 ( 4.024 -0.728 -0.717) 4.152 6.249 ( -3.211 -0.109 2.458) 4.045 6.324 ( 0.030 2.770 2.484) 3.721 6.448 ( -3.188 -0.342 -0.093) 3.208 ======================= Grid point 139 (70/86) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -0.086 -0.412 0.000) 0.421 1.038 ( -4.772 2.540 -0.000) 5.405 1.172 ( 0.302 0.178 0.000) 0.350 1.194 ( -3.131 0.400 -0.000) 3.156 1.494 ( 1.672 2.709 -0.000) 3.183 1.764 ( -7.274 -0.220 -0.000) 7.278 1.872 ( 0.299 -4.038 0.000) 4.049 2.083 ( 0.953 -1.904 0.000) 2.129 2.495 ( 4.321 2.628 0.000) 5.057 3.168 ( -6.809 0.077 -0.000) 6.809 3.356 ( 5.338 -2.774 0.000) 6.016 3.582 ( -0.594 -0.732 0.000) 0.943 3.754 ( 5.089 4.023 0.000) 6.487 4.024 ( -0.033 0.392 -0.000) 0.393 4.073 ( -1.576 -1.854 0.000) 2.434 5.014 ( -2.071 0.056 -0.000) 2.071 5.744 ( 0.620 0.454 0.000) 0.768 5.895 ( 0.109 0.045 0.000) 0.118 6.161 ( -1.498 -0.248 -0.000) 1.518 6.274 ( -1.382 -1.362 -0.000) 1.941 6.391 ( -0.578 1.226 -0.000) 1.355 ======================= Grid point 141 (71/86) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -0.000 -0.000 11.991) 11.991 0.728 ( -0.000 -0.000 11.991) 11.991 1.038 ( -0.000 -0.000 15.266) 15.266 1.265 ( -0.000 -0.000 1.457) 1.457 1.265 ( -0.000 -0.000 1.457) 1.457 1.452 ( -0.000 -0.000 3.302) 3.302 1.951 ( 0.000 0.000 -5.227) 5.227 1.951 ( 0.000 0.000 -5.227) 5.227 2.406 ( 0.000 0.000 -8.109) 8.109 3.126 ( -0.000 -0.000 2.390) 2.390 3.625 ( 0.000 0.000 -0.624) 0.624 3.625 ( 0.000 0.000 -0.624) 0.624 3.739 ( 0.000 0.000 -7.782) 7.782 3.886 ( -0.000 -0.000 3.507) 3.507 4.267 ( 0.000 0.000 -0.902) 0.902 5.333 ( -0.000 -0.000 0.552) 0.552 5.659 ( 0.000 0.000 -0.729) 0.729 5.659 ( 0.000 0.000 -0.729) 0.729 6.206 ( -0.000 -0.000 5.440) 5.440 6.206 ( -0.000 -0.000 5.440) 5.440 6.610 ( 0.000 0.000 -0.667) 0.667 ======================= Grid point 142 (72/86) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -1.467 0.080 8.014) 8.147 1.079 ( 4.540 -0.053 1.112) 4.674 1.157 ( 1.214 -0.141 -1.005) 1.582 1.299 ( 0.790 2.816 2.777) 4.033 1.386 ( 1.252 -1.031 -1.691) 2.343 1.728 ( 2.147 0.747 3.745) 4.381 1.922 ( 3.819 -0.260 -2.782) 4.732 1.937 ( 2.174 -3.280 1.671) 4.275 2.345 ( 3.495 1.792 -5.102) 6.439 3.126 ( 1.816 -0.566 1.121) 2.208 3.476 ( -5.623 -1.103 0.041) 5.731 3.613 ( 1.082 2.521 -2.781) 3.906 3.661 ( 0.022 -0.993 -1.092) 1.476 4.007 ( 0.885 -0.231 2.015) 2.213 4.148 ( -2.369 0.042 -1.000) 2.572 5.161 ( -5.304 0.046 1.341) 5.471 5.690 ( 1.777 1.395 -0.523) 2.319 5.788 ( 4.225 -1.654 -0.642) 4.582 6.250 ( -2.658 0.310 2.668) 3.779 6.357 ( 1.201 0.066 2.524) 2.796 6.442 ( -5.690 -0.125 -0.010) 5.691 ======================= Grid point 157 (73/86) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 0.000 0.000 -0.000) 0.000 0.992 ( -0.000 -0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.213 ( -0.000 0.000 0.000) 0.000 1.293 ( -0.000 0.000 0.000) 0.000 1.590 ( -0.000 0.000 0.000) 0.000 1.721 ( 0.000 -0.000 0.000) 0.000 1.760 ( -0.000 0.000 -0.000) 0.000 2.864 ( -0.000 0.000 0.000) 0.000 3.401 ( -0.000 0.000 0.000) 0.000 3.462 ( -0.000 0.000 -0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.665 ( -0.000 -0.000 0.000) 0.000 3.875 ( -0.000 0.000 0.000) 0.000 4.278 ( -0.000 0.000 0.000) 0.000 5.133 ( -0.000 0.000 0.000) 0.000 5.755 ( -0.000 0.000 0.000) 0.000 5.870 ( -0.000 0.000 0.000) 0.000 6.027 ( -0.000 0.000 0.000) 0.000 6.147 ( -0.000 0.000 0.000) 0.000 6.608 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 162 (74/86) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -1.934 3.010 -0.000) 3.578 1.083 ( -2.788 -2.608 -0.000) 3.818 1.167 ( 1.997 1.841 0.000) 2.716 1.307 ( 1.608 1.705 -0.000) 2.344 1.479 ( 0.468 -2.185 0.000) 2.235 1.718 ( -8.295 1.405 -0.000) 8.413 1.799 ( -5.576 0.623 -0.000) 5.611 1.969 ( -0.119 -3.462 0.000) 3.464 2.528 ( 6.705 -4.091 0.000) 7.855 3.244 ( 2.992 -4.133 0.000) 5.103 3.331 ( 0.494 6.351 -0.000) 6.370 3.572 ( -1.552 0.786 -0.000) 1.740 3.729 ( 2.151 -4.413 0.000) 4.909 3.994 ( -2.355 0.417 -0.000) 2.392 4.129 ( 2.398 1.731 0.000) 2.957 5.085 ( 0.602 3.250 -0.000) 3.306 5.755 ( 1.937 -0.463 0.000) 1.991 5.823 ( -1.921 -3.794 0.000) 4.253 6.205 ( -0.966 3.920 -0.000) 4.038 6.312 ( -1.571 2.633 -0.000) 3.066 6.421 ( 1.873 0.253 0.000) 1.890 ======================= Grid point 166 (75/86) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -1.021 1.103 -0.000) 1.503 1.005 ( -3.116 4.426 -0.000) 5.413 1.208 ( -0.877 1.549 -0.000) 1.780 1.258 ( -3.026 -3.618 0.000) 4.717 1.433 ( -1.819 -1.664 -0.000) 2.466 1.678 ( -1.937 3.157 -0.000) 3.704 1.731 ( 1.468 1.993 -0.000) 2.475 1.989 ( 2.002 2.343 -0.000) 3.082 2.532 ( 4.880 -7.837 0.000) 9.232 3.265 ( 6.013 -3.737 0.000) 7.080 3.436 ( -1.468 3.341 -0.000) 3.649 3.546 ( -0.720 -0.301 -0.000) 0.781 3.668 ( -0.432 -2.374 0.000) 2.413 3.974 ( -1.996 2.034 -0.000) 2.850 4.185 ( 1.441 -0.854 0.000) 1.675 5.130 ( -1.665 1.504 -0.000) 2.243 5.721 ( -0.499 -2.610 0.000) 2.657 5.811 ( 3.477 0.178 0.000) 3.481 6.256 ( -3.530 3.081 -0.000) 4.686 6.291 ( -1.776 1.956 -0.000) 2.642 6.458 ( 0.615 -0.856 0.000) 1.054 ======================= Grid point 171 (76/86) ======================= q-point: ( 0.25 -0.25 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -2.405 1.596 -0.000) 2.886 1.091 ( -1.680 -0.156 -0.000) 1.687 1.147 ( -0.582 1.354 -0.000) 1.473 1.249 ( -1.217 3.684 -0.000) 3.880 1.376 ( 1.321 -0.438 0.000) 1.392 1.758 ( -1.125 5.640 -0.000) 5.751 1.845 ( 3.317 2.515 0.000) 4.163 2.099 ( 0.668 3.029 -0.000) 3.102 2.433 ( 4.284 -8.080 0.000) 9.145 3.290 ( 2.961 -4.254 0.000) 5.183 3.372 ( -4.307 -1.043 -0.000) 4.431 3.580 ( 2.732 0.215 0.000) 2.741 3.636 ( -0.466 0.987 -0.000) 1.091 3.995 ( -0.551 2.389 -0.000) 2.452 4.150 ( -0.564 -2.912 0.000) 2.966 5.081 ( -3.264 -0.507 -0.000) 3.303 5.709 ( 1.540 -0.077 0.000) 1.542 5.877 ( 2.270 -0.125 0.000) 2.273 6.200 ( -3.344 0.765 -0.000) 3.430 6.328 ( -1.993 2.407 -0.000) 3.125 6.402 ( -1.132 -2.321 0.000) 2.582 ======================= Grid point 174 (77/86) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.596 -0.726 3.915) 4.026 0.980 ( 0.747 -0.559 7.390) 7.449 1.139 ( 1.179 -1.365 0.288) 1.827 1.288 ( -1.748 0.194 0.456) 1.817 1.382 ( 2.430 -1.909 2.287) 3.844 1.686 ( -1.139 0.125 5.339) 5.461 1.824 ( 0.867 1.316 -4.929) 5.175 1.959 ( 4.533 -3.855 0.499) 5.972 2.317 ( 3.144 -4.243 -5.786) 7.833 3.117 ( 0.919 -0.607 -0.544) 1.229 3.544 ( -0.517 3.338 -1.373) 3.647 3.596 ( -3.597 -1.156 -0.319) 3.791 3.652 ( 1.599 0.111 -2.181) 2.707 3.996 ( 0.489 -0.357 3.057) 3.116 4.184 ( -1.094 1.052 -1.759) 2.324 5.231 ( -3.703 3.686 1.224) 5.366 5.672 ( 0.172 -2.175 -0.344) 2.208 5.728 ( 3.838 -1.676 -1.054) 4.318 6.302 ( -1.115 0.337 3.696) 3.876 6.316 ( -0.065 0.594 2.883) 2.945 6.516 ( -2.901 2.982 -0.168) 4.163 ======================= Grid point 175 (78/86) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( -3.116 0.001 -0.000) 3.116 1.102 ( -1.191 1.410 -0.000) 1.845 1.144 ( 0.859 -0.931 0.000) 1.267 1.281 ( -3.480 0.532 -0.000) 3.520 1.430 ( 4.034 3.932 0.000) 5.633 1.820 ( 1.990 -0.553 0.000) 2.066 1.882 ( -1.506 0.229 -0.000) 1.523 2.040 ( 2.909 -7.750 0.000) 8.278 2.396 ( 5.303 4.764 0.000) 7.128 3.227 ( 4.350 -1.403 0.000) 4.571 3.343 ( -6.891 -1.409 -0.000) 7.033 3.589 ( 0.218 -0.010 0.000) 0.219 3.674 ( 2.264 2.705 -0.000) 3.528 4.026 ( -0.262 -0.034 -0.000) 0.264 4.104 ( -1.388 -0.704 -0.000) 1.557 5.077 ( -4.017 0.097 -0.000) 4.018 5.721 ( 1.604 1.202 0.000) 2.005 5.861 ( 3.068 -1.473 0.000) 3.403 6.211 ( -3.214 0.293 -0.000) 3.227 6.334 ( -4.304 -0.941 -0.000) 4.406 6.397 ( 0.048 0.927 -0.000) 0.928 ======================= Grid point 178 (79/86) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.543 0.149 6.248) 6.273 0.967 ( 5.661 -0.180 3.005) 6.412 1.130 ( 0.601 0.052 -0.795) 0.998 1.307 ( -1.205 0.523 2.726) 3.026 1.350 ( 2.005 -0.164 2.339) 3.085 1.700 ( 0.254 0.558 8.104) 8.127 1.852 ( 2.158 -2.915 -3.583) 5.098 1.881 ( 3.424 1.771 -0.780) 3.933 2.277 ( 2.888 0.322 -6.787) 7.383 3.111 ( -0.085 -0.080 -1.816) 1.820 3.564 ( -2.998 -1.287 -0.938) 3.395 3.606 ( -0.303 2.401 -1.420) 2.806 3.647 ( 1.342 -1.058 -1.853) 2.521 3.990 ( 0.647 -0.035 4.089) 4.140 4.197 ( -2.139 0.013 -2.412) 3.224 5.275 ( -5.316 -0.002 0.992) 5.408 5.657 ( 1.220 0.918 -0.575) 1.631 5.698 ( 4.218 -0.957 -0.873) 4.412 6.297 ( -1.739 0.130 3.803) 4.184 6.330 ( 1.218 -0.058 3.615) 3.815 6.549 ( -4.180 -0.024 -0.359) 4.195 ======================= Grid point 201 (80/86) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -2.757 0.042 -0.000) 2.757 1.046 ( -0.533 0.439 -0.000) 0.690 1.190 ( 2.447 0.347 0.000) 2.472 1.290 ( -0.651 -2.630 0.000) 2.709 1.453 ( 1.060 -0.642 0.000) 1.239 1.723 ( -2.431 -0.074 -0.000) 2.433 1.781 ( -6.768 -2.171 -0.000) 7.108 1.943 ( 2.303 1.232 0.000) 2.612 2.409 ( 6.742 -7.351 0.000) 9.974 3.164 ( 3.392 -3.547 0.000) 4.908 3.451 ( -0.899 5.035 -0.000) 5.115 3.585 ( -1.655 0.599 -0.000) 1.760 3.660 ( 0.830 -2.358 0.000) 2.500 4.013 ( -1.696 1.365 -0.000) 2.177 4.151 ( 1.687 0.465 0.000) 1.750 5.161 ( -1.280 4.108 -0.000) 4.302 5.727 ( 1.751 -2.674 0.000) 3.196 5.753 ( 0.027 -2.310 0.000) 2.310 6.286 ( -0.085 3.686 -0.000) 3.687 6.350 ( -2.981 0.555 -0.000) 3.032 6.449 ( 0.367 2.760 -0.000) 2.785 ======================= Grid point 206 (81/86) ======================= q-point: ( 0.31 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -0.146 1.739 -0.000) 1.745 1.083 ( 0.908 1.452 -0.000) 1.713 1.180 ( -0.686 -3.427 0.000) 3.495 1.268 ( -1.248 4.979 -0.000) 5.133 1.371 ( -1.281 -3.634 0.000) 3.853 1.752 ( 1.872 1.723 0.000) 2.544 1.778 ( 2.023 4.232 -0.000) 4.690 2.057 ( 3.247 3.034 0.000) 4.444 2.342 ( 4.628 -9.416 0.000) 10.491 3.185 ( 5.117 -3.616 0.000) 6.265 3.494 ( -5.167 1.379 -0.000) 5.348 3.538 ( 0.563 0.477 0.000) 0.738 3.649 ( -0.026 0.069 -0.000) 0.073 4.016 ( -1.291 1.811 -0.000) 2.224 4.154 ( 0.011 -1.825 0.000) 1.825 5.160 ( -4.220 1.290 -0.000) 4.413 5.681 ( 1.067 -1.049 0.000) 1.496 5.806 ( 4.308 -0.750 0.000) 4.373 6.278 ( -3.881 0.144 -0.000) 3.884 6.354 ( -0.275 2.977 -0.000) 2.989 6.446 ( -3.215 -0.400 -0.000) 3.239 ======================= Grid point 211 (82/86) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -1.272 1.355 -0.000) 1.859 1.071 ( 3.467 -2.208 0.000) 4.110 1.144 ( 0.286 0.750 -0.000) 0.803 1.311 ( 0.473 -1.855 0.000) 1.914 1.384 ( -0.747 5.191 -0.000) 5.244 1.759 ( 2.977 -0.682 0.000) 3.054 1.864 ( 3.268 2.902 0.000) 4.371 1.994 ( 1.258 -9.047 0.000) 9.134 2.281 ( 5.707 4.399 0.000) 7.206 3.136 ( 3.799 -0.723 0.000) 3.867 3.479 ( -5.453 -1.581 -0.000) 5.678 3.578 ( 0.265 2.091 -0.000) 2.108 3.653 ( 0.601 0.072 0.000) 0.605 4.036 ( -0.708 -0.168 -0.000) 0.728 4.130 ( -1.196 -0.077 -0.000) 1.199 5.175 ( -5.355 0.064 -0.000) 5.355 5.684 ( 1.850 1.344 0.000) 2.286 5.781 ( 4.476 -1.582 0.000) 4.748 6.281 ( -3.397 0.289 -0.000) 3.409 6.387 ( 0.576 -0.213 0.000) 0.615 6.442 ( -5.501 0.144 -0.000) 5.503 ======================= Grid point 215 (83/86) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( -0.000 -0.000 4.182) 4.182 0.898 ( -0.000 -0.000 4.182) 4.182 1.127 ( 0.000 0.000 -2.087) 2.087 1.324 ( -0.000 -0.000 3.736) 3.736 1.324 ( -0.000 -0.000 3.736) 3.736 1.707 ( -0.000 -0.000 15.835) 15.835 1.832 ( 0.000 0.000 -5.299) 5.299 1.832 ( 0.000 0.000 -5.299) 5.299 2.244 ( 0.000 0.000 -7.031) 7.031 3.115 ( 0.000 0.000 -3.164) 3.164 3.611 ( 0.000 0.000 -3.442) 3.442 3.613 ( 0.000 0.000 -0.484) 0.484 3.613 ( 0.000 0.000 -0.484) 0.484 3.983 ( -0.000 -0.000 5.047) 5.047 4.222 ( 0.000 0.000 -3.172) 3.172 5.342 ( -0.000 -0.000 0.221) 0.221 5.644 ( 0.000 0.000 -0.559) 0.559 5.644 ( 0.000 0.000 -0.559) 0.559 6.316 ( -0.000 -0.000 4.237) 4.237 6.316 ( -0.000 -0.000 4.237) 4.237 6.595 ( 0.000 0.000 -0.658) 0.658 ======================= Grid point 244 (84/86) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 0.263 -0.961 0.000) 0.996 1.048 ( 2.998 -1.864 0.000) 3.530 1.147 ( 2.647 -3.365 0.000) 4.281 1.306 ( -1.816 3.943 -0.000) 4.341 1.411 ( -1.202 -3.313 0.000) 3.524 1.744 ( -2.191 -0.932 -0.000) 2.381 1.752 ( 0.903 2.503 -0.000) 2.661 1.982 ( 3.350 1.554 0.000) 3.693 2.246 ( 4.476 -7.498 0.000) 8.732 3.104 ( 2.622 -2.204 0.000) 3.425 3.530 ( -0.859 2.726 -0.000) 2.858 3.592 ( -3.013 -0.480 -0.000) 3.051 3.632 ( 1.481 -0.170 0.000) 1.490 4.041 ( -0.991 1.093 -0.000) 1.475 4.153 ( 0.040 -0.029 0.000) 0.049 5.243 ( -3.566 3.531 -0.000) 5.018 5.668 ( 0.224 -2.321 0.000) 2.332 5.717 ( 3.873 -1.628 0.000) 4.201 6.345 ( -2.342 -0.304 -0.000) 2.361 6.349 ( 0.410 2.083 -0.000) 2.123 6.513 ( -2.788 2.801 -0.000) 3.952 ======================= Grid point 249 (85/86) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 3.354 2.619 0.000) 4.255 0.987 ( 4.141 -2.696 0.000) 4.941 1.114 ( 1.814 0.186 0.000) 1.823 1.341 ( -2.831 -1.915 -0.000) 3.418 1.393 ( 0.751 2.578 -0.000) 2.685 1.736 ( -1.139 0.272 -0.000) 1.171 1.794 ( 2.709 0.045 0.000) 2.709 1.965 ( 2.014 -2.302 0.000) 3.059 2.176 ( 4.006 1.358 0.000) 4.230 3.079 ( 1.784 -0.111 0.000) 1.787 3.553 ( -2.062 -1.007 -0.000) 2.295 3.591 ( -1.286 1.653 -0.000) 2.094 3.632 ( 1.447 -0.565 0.000) 1.553 4.052 ( -0.757 -0.032 -0.000) 0.757 4.153 ( -0.989 0.004 -0.000) 0.989 5.285 ( -4.877 0.006 -0.000) 4.877 5.651 ( 1.218 0.853 0.000) 1.486 5.689 ( 4.136 -0.890 0.000) 4.231 6.341 ( -2.186 0.106 -0.000) 2.188 6.372 ( 0.682 -0.060 0.000) 0.684 6.544 ( -3.948 -0.007 -0.000) 3.948 ======================= Grid point 287 (86/86) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -0.000 -0.000 0.000) 0.000 0.936 ( -0.000 -0.000 0.000) 0.000 1.094 ( -0.000 -0.000 0.000) 0.000 1.377 ( -0.000 -0.000 0.000) 0.000 1.377 ( -0.000 -0.000 0.000) 0.000 1.766 ( -0.000 -0.000 0.000) 0.000 1.766 ( -0.000 -0.000 0.000) 0.000 1.930 ( -0.000 -0.000 0.000) 0.000 2.134 ( -0.000 -0.000 0.000) 0.000 3.061 ( -0.000 -0.000 0.000) 0.000 3.581 ( -0.000 -0.000 0.000) 0.000 3.607 ( -0.000 -0.000 0.000) 0.000 3.607 ( -0.000 -0.000 0.000) 0.000 4.061 ( -0.000 -0.000 0.000) 0.000 4.165 ( 0.000 0.000 -0.000) 0.000 5.344 ( -0.000 -0.000 0.000) 0.000 5.638 ( -0.000 -0.000 0.000) 0.000 5.638 ( -0.000 -0.000 0.000) 0.000 6.364 ( -0.000 -0.000 0.000) 0.000 6.364 ( -0.000 -0.000 0.000) 0.000 6.587 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10752 10.0 98.196 98.196 102.287 -0.000 0.000 0.000 3/10752 20.0 31.799 31.799 33.445 -0.000 0.000 0.000 3/10752 30.0 18.922 18.922 19.459 -0.000 0.000 0.000 3/10752 40.0 13.343 13.343 13.518 -0.000 0.000 0.000 3/10752 50.0 10.241 10.241 10.268 -0.000 0.000 0.000 3/10752 60.0 8.291 8.291 8.251 -0.000 0.000 0.000 3/10752 70.0 6.964 6.964 6.890 -0.000 0.000 0.000 3/10752 80.0 6.007 6.007 5.917 -0.000 0.000 0.000 3/10752 90.0 5.286 5.286 5.187 -0.000 0.000 0.000 3/10752 100.0 4.723 4.723 4.621 -0.000 0.000 0.000 3/10752 110.0 4.271 4.271 4.169 -0.000 0.000 0.000 3/10752 120.0 3.901 3.901 3.799 -0.000 0.000 0.000 3/10752 130.0 3.591 3.591 3.491 -0.000 0.000 0.000 3/10752 140.0 3.328 3.328 3.230 -0.000 0.000 0.000 3/10752 150.0 3.102 3.102 3.006 -0.000 0.000 0.000 3/10752 160.0 2.905 2.905 2.812 -0.000 0.000 0.000 3/10752 170.0 2.732 2.732 2.642 -0.000 0.000 0.000 3/10752 180.0 2.579 2.579 2.492 -0.000 0.000 0.000 3/10752 190.0 2.443 2.443 2.358 -0.000 0.000 0.000 3/10752 200.0 2.321 2.321 2.238 -0.000 0.000 0.000 3/10752 210.0 2.210 2.210 2.130 -0.000 0.000 0.000 3/10752 220.0 2.110 2.110 2.032 -0.000 0.000 0.000 3/10752 230.0 2.018 2.018 1.943 -0.000 0.000 0.000 3/10752 240.0 1.935 1.935 1.861 -0.000 0.000 0.000 3/10752 250.0 1.858 1.858 1.786 -0.000 0.000 0.000 3/10752 260.0 1.787 1.787 1.717 -0.000 0.000 0.000 3/10752 270.0 1.721 1.721 1.653 -0.000 0.000 0.000 3/10752 280.0 1.660 1.660 1.594 -0.000 0.000 0.000 3/10752 290.0 1.603 1.603 1.539 -0.000 0.000 0.000 3/10752 300.0 1.550 1.550 1.487 -0.000 0.000 0.000 3/10752 310.0 1.500 1.500 1.439 -0.000 0.000 0.000 3/10752 320.0 1.454 1.454 1.394 -0.000 0.000 0.000 3/10752 330.0 1.410 1.410 1.352 -0.000 0.000 0.000 3/10752 340.0 1.369 1.369 1.312 -0.000 0.000 0.000 3/10752 350.0 1.330 1.330 1.275 -0.000 0.000 0.000 3/10752 360.0 1.294 1.294 1.239 -0.000 0.000 0.000 3/10752 370.0 1.259 1.259 1.206 -0.000 0.000 0.000 3/10752 380.0 1.226 1.226 1.174 -0.000 0.000 0.000 3/10752 390.0 1.195 1.195 1.144 -0.000 0.000 0.000 3/10752 400.0 1.166 1.166 1.116 -0.000 0.000 0.000 3/10752 410.0 1.138 1.138 1.089 -0.000 0.000 0.000 3/10752 420.0 1.111 1.111 1.063 -0.000 0.000 0.000 3/10752 430.0 1.085 1.085 1.038 -0.000 0.000 0.000 3/10752 440.0 1.061 1.061 1.015 -0.000 0.000 0.000 3/10752 450.0 1.037 1.037 0.992 -0.000 0.000 0.000 3/10752 460.0 1.015 1.015 0.971 -0.000 0.000 0.000 3/10752 470.0 0.994 0.994 0.950 -0.000 0.000 0.000 3/10752 480.0 0.973 0.973 0.930 -0.000 0.000 0.000 3/10752 490.0 0.954 0.954 0.911 -0.000 0.000 0.000 3/10752 500.0 0.935 0.935 0.893 -0.000 0.000 0.000 3/10752 510.0 0.917 0.917 0.876 -0.000 0.000 0.000 3/10752 520.0 0.899 0.899 0.859 -0.000 0.000 0.000 3/10752 530.0 0.882 0.882 0.843 -0.000 0.000 0.000 3/10752 540.0 0.866 0.866 0.827 -0.000 0.000 0.000 3/10752 550.0 0.851 0.851 0.812 -0.000 0.000 0.000 3/10752 560.0 0.836 0.836 0.798 -0.000 0.000 0.000 3/10752 570.0 0.821 0.821 0.784 -0.000 0.000 0.000 3/10752 580.0 0.807 0.807 0.770 -0.000 0.000 0.000 3/10752 590.0 0.793 0.793 0.757 -0.000 0.000 0.000 3/10752 600.0 0.780 0.780 0.745 -0.000 0.000 0.000 3/10752 610.0 0.768 0.768 0.733 -0.000 0.000 0.000 3/10752 620.0 0.755 0.755 0.721 -0.000 0.000 0.000 3/10752 630.0 0.744 0.744 0.710 -0.000 0.000 0.000 3/10752 640.0 0.732 0.732 0.699 -0.000 0.000 0.000 3/10752 650.0 0.721 0.721 0.688 -0.000 0.000 0.000 3/10752 660.0 0.710 0.710 0.677 -0.000 0.000 0.000 3/10752 670.0 0.700 0.700 0.667 -0.000 0.000 0.000 3/10752 680.0 0.689 0.689 0.658 -0.000 0.000 0.000 3/10752 690.0 0.680 0.680 0.648 -0.000 0.000 0.000 3/10752 700.0 0.670 0.670 0.639 -0.000 0.000 0.000 3/10752 710.0 0.661 0.661 0.630 -0.000 0.000 0.000 3/10752 720.0 0.651 0.651 0.621 -0.000 0.000 0.000 3/10752 730.0 0.643 0.643 0.613 -0.000 0.000 0.000 3/10752 740.0 0.634 0.634 0.605 -0.000 0.000 0.000 3/10752 750.0 0.626 0.626 0.597 -0.000 0.000 0.000 3/10752 760.0 0.617 0.617 0.589 -0.000 0.000 0.000 3/10752 770.0 0.610 0.610 0.581 -0.000 0.000 0.000 3/10752 780.0 0.602 0.602 0.574 -0.000 0.000 0.000 3/10752 790.0 0.594 0.594 0.566 -0.000 0.000 0.000 3/10752 800.0 0.587 0.587 0.559 -0.000 0.000 0.000 3/10752 810.0 0.580 0.580 0.553 -0.000 0.000 0.000 3/10752 820.0 0.573 0.573 0.546 -0.000 0.000 0.000 3/10752 830.0 0.566 0.566 0.539 -0.000 0.000 0.000 3/10752 840.0 0.559 0.559 0.533 -0.000 0.000 0.000 3/10752 850.0 0.553 0.553 0.527 -0.000 0.000 0.000 3/10752 860.0 0.546 0.546 0.521 -0.000 0.000 0.000 3/10752 870.0 0.540 0.540 0.515 -0.000 0.000 0.000 3/10752 880.0 0.534 0.534 0.509 -0.000 0.000 0.000 3/10752 890.0 0.528 0.528 0.503 -0.000 0.000 0.000 3/10752 900.0 0.522 0.522 0.497 -0.000 0.000 0.000 3/10752 910.0 0.516 0.516 0.492 -0.000 0.000 0.000 3/10752 920.0 0.511 0.511 0.487 -0.000 0.000 0.000 3/10752 930.0 0.505 0.505 0.481 -0.000 0.000 0.000 3/10752 940.0 0.500 0.500 0.476 -0.000 0.000 0.000 3/10752 950.0 0.495 0.495 0.471 -0.000 0.000 0.000 3/10752 960.0 0.490 0.490 0.466 -0.000 0.000 0.000 3/10752 970.0 0.485 0.485 0.462 -0.000 0.000 0.000 3/10752 980.0 0.480 0.480 0.457 -0.000 0.000 0.000 3/10752 990.0 0.475 0.475 0.452 -0.000 0.000 0.000 3/10752 1000.0 0.470 0.470 0.448 -0.000 0.000 0.000 3/10752 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:01:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|