----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:27:03]------------------------- 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 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.853974862177866 -4.770860919999999 0.000000000000000 b 4.853974862177866 4.770860919999999 0.000000000000000 c -3.300529554078930 0.000000000000000 9.152045234313393 Atomic positions (fractional): *1 B 0.71225585245295 0.28774414754705 0.75000000000000 10.811 2 B 0.28774414754705 0.71225585245295 0.25000000000000 10.811 *3 P 0.59460756025184 0.16541117642159 0.85300045463697 30.974 4 P 0.83458882357841 0.40539243974816 0.64699954536303 30.974 5 P 0.16541117642159 0.59460756025184 0.35300045463697 30.974 6 P 0.40539243974816 0.83458882357841 0.14699954536303 30.974 *7 Cs 0.34376348594068 0.65623651405932 0.75000000000000 132.905 8 Cs 0.65623651405932 0.34376348594068 0.25000000000000 132.905 *9 Cs 0.74432160715934 0.84793018981167 0.51817427904969 132.905 10 Cs 0.15206981018833 0.25567839284066 0.98182572095031 132.905 11 Cs 0.25567839284066 0.15206981018833 0.48182572095031 132.905 12 Cs 0.84793018981167 0.74432160715934 0.01817427904969 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.707949724355732 0.000000000000000 0.000000000000000 b 0.000000000000000 9.541721839999997 0.000000000000000 c -3.300529554078930 0.000000000000000 9.152045234313393 Atomic positions (fractional): *1 B 0.00000000000000 0.28774414754705 0.75000000000000 10.811 > 1 2 B 0.00000000000000 0.71225585245295 0.25000000000000 10.811 > 2 3 B 0.50000000000000 0.78774414754705 0.75000000000000 10.811 > 1 4 B 0.50000000000000 0.21225585245295 0.25000000000000 10.811 > 2 *5 P 0.88000936833671 0.28540180808487 0.85300045463697 30.974 > 3 6 P 0.11999063166329 0.28540180808487 0.64699954536303 30.974 > 4 7 P 0.88000936833671 0.71459819191513 0.35300045463697 30.974 > 5 8 P 0.11999063166329 0.71459819191513 0.14699954536303 30.974 > 6 9 P 0.38000936833671 0.78540180808487 0.85300045463697 30.974 > 3 10 P 0.61999063166329 0.78540180808487 0.64699954536303 30.974 > 4 11 P 0.38000936833671 0.21459819191513 0.35300045463697 30.974 > 5 12 P 0.61999063166329 0.21459819191513 0.14699954536303 30.974 > 6 *13 Cs 0.00000000000000 0.65623651405932 0.75000000000000 132.905 > 7 14 Cs 0.00000000000000 0.34376348594068 0.25000000000000 132.905 > 8 *15 Cs 0.29612589848551 0.55180429132617 0.51817427904969 132.905 > 9 16 Cs 0.70387410151449 0.55180429132617 0.98182572095031 132.905 > 10 17 Cs 0.70387410151449 0.44819570867383 0.48182572095031 132.905 > 11 18 Cs 0.29612589848551 0.44819570867383 0.01817427904969 132.905 > 12 19 Cs 0.50000000000000 0.15623651405932 0.75000000000000 132.905 > 7 20 Cs 0.50000000000000 0.84376348594068 0.25000000000000 132.905 > 8 21 Cs 0.79612589848551 0.05180429132617 0.51817427904969 132.905 > 9 22 Cs 0.20387410151449 0.05180429132617 0.98182572095031 132.905 > 10 23 Cs 0.20387410151449 0.94819570867383 0.48182572095031 132.905 > 11 24 Cs 0.79612589848551 0.94819570867383 0.01817427904969 132.905 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.415899448711464 0.000000000000000 0.000000000000000 b 0.000000000000000 19.083443679999995 0.000000000000000 c -3.300529554078930 0.000000000000000 9.152045234313393 Atomic positions (fractional): *1 B 0.00000000000000 0.14387207377352 0.75000000000000 10.811 > 1 2 B 0.50000000000000 0.14387207377352 0.75000000000000 10.811 > 1 3 B 0.00000000000000 0.64387207377352 0.75000000000000 10.811 > 1 4 B 0.50000000000000 0.64387207377352 0.75000000000000 10.811 > 1 5 B 0.00000000000000 0.35612792622648 0.25000000000000 10.811 > 2 6 B 0.50000000000000 0.35612792622648 0.25000000000000 10.811 > 2 7 B 0.00000000000000 0.85612792622648 0.25000000000000 10.811 > 2 8 B 0.50000000000000 0.85612792622648 0.25000000000000 10.811 > 2 9 B 0.25000000000000 0.39387207377352 0.75000000000000 10.811 > 1 10 B 0.75000000000000 0.39387207377352 0.75000000000000 10.811 > 1 11 B 0.25000000000000 0.89387207377352 0.75000000000000 10.811 > 1 12 B 0.75000000000000 0.89387207377352 0.75000000000000 10.811 > 1 13 B 0.25000000000000 0.10612792622648 0.25000000000000 10.811 > 2 14 B 0.75000000000000 0.10612792622648 0.25000000000000 10.811 > 2 15 B 0.25000000000000 0.60612792622648 0.25000000000000 10.811 > 2 16 B 0.75000000000000 0.60612792622648 0.25000000000000 10.811 > 2 *17 P 0.44000468416836 0.14270090404244 0.85300045463697 30.974 > 3 18 P 0.94000468416836 0.14270090404244 0.85300045463697 30.974 > 3 19 P 0.44000468416836 0.64270090404244 0.85300045463697 30.974 > 3 20 P 0.94000468416836 0.64270090404244 0.85300045463697 30.974 > 3 21 P 0.05999531583164 0.14270090404244 0.64699954536303 30.974 > 4 22 P 0.55999531583164 0.14270090404244 0.64699954536303 30.974 > 4 23 P 0.05999531583164 0.64270090404244 0.64699954536303 30.974 > 4 24 P 0.55999531583164 0.64270090404244 0.64699954536303 30.974 > 4 25 P 0.44000468416836 0.35729909595756 0.35300045463697 30.974 > 5 26 P 0.94000468416836 0.35729909595756 0.35300045463697 30.974 > 5 27 P 0.44000468416836 0.85729909595756 0.35300045463697 30.974 > 5 28 P 0.94000468416836 0.85729909595756 0.35300045463697 30.974 > 5 29 P 0.05999531583164 0.35729909595756 0.14699954536303 30.974 > 6 30 P 0.55999531583164 0.35729909595756 0.14699954536303 30.974 > 6 31 P 0.05999531583164 0.85729909595756 0.14699954536303 30.974 > 6 32 P 0.55999531583164 0.85729909595756 0.14699954536303 30.974 > 6 33 P 0.19000468416836 0.39270090404244 0.85300045463697 30.974 > 3 34 P 0.69000468416836 0.39270090404244 0.85300045463697 30.974 > 3 35 P 0.19000468416836 0.89270090404244 0.85300045463697 30.974 > 3 36 P 0.69000468416836 0.89270090404244 0.85300045463697 30.974 > 3 37 P 0.30999531583164 0.39270090404244 0.64699954536303 30.974 > 4 38 P 0.80999531583164 0.39270090404244 0.64699954536303 30.974 > 4 39 P 0.30999531583164 0.89270090404244 0.64699954536303 30.974 > 4 40 P 0.80999531583164 0.89270090404244 0.64699954536303 30.974 > 4 41 P 0.19000468416836 0.10729909595756 0.35300045463697 30.974 > 5 42 P 0.69000468416836 0.10729909595756 0.35300045463697 30.974 > 5 43 P 0.19000468416836 0.60729909595756 0.35300045463697 30.974 > 5 44 P 0.69000468416836 0.60729909595756 0.35300045463697 30.974 > 5 45 P 0.30999531583164 0.10729909595756 0.14699954536303 30.974 > 6 46 P 0.80999531583164 0.10729909595756 0.14699954536303 30.974 > 6 47 P 0.30999531583164 0.60729909595756 0.14699954536303 30.974 > 6 48 P 0.80999531583164 0.60729909595756 0.14699954536303 30.974 > 6 *49 Cs 0.00000000000000 0.32811825702966 0.75000000000000 132.905 > 7 50 Cs 0.50000000000000 0.32811825702966 0.75000000000000 132.905 > 7 51 Cs 0.00000000000000 0.82811825702966 0.75000000000000 132.905 > 7 52 Cs 0.50000000000000 0.82811825702966 0.75000000000000 132.905 > 7 53 Cs 0.00000000000000 0.17188174297034 0.25000000000000 132.905 > 8 54 Cs 0.50000000000000 0.17188174297034 0.25000000000000 132.905 > 8 55 Cs 0.00000000000000 0.67188174297034 0.25000000000000 132.905 > 8 56 Cs 0.50000000000000 0.67188174297034 0.25000000000000 132.905 > 8 *57 Cs 0.14806294924275 0.27590214566308 0.51817427904969 132.905 > 9 58 Cs 0.64806294924275 0.27590214566308 0.51817427904969 132.905 > 9 59 Cs 0.14806294924275 0.77590214566308 0.51817427904969 132.905 > 9 60 Cs 0.64806294924275 0.77590214566308 0.51817427904969 132.905 > 9 61 Cs 0.35193705075725 0.27590214566308 0.98182572095031 132.905 > 10 62 Cs 0.85193705075725 0.27590214566308 0.98182572095031 132.905 > 10 63 Cs 0.35193705075725 0.77590214566308 0.98182572095031 132.905 > 10 64 Cs 0.85193705075725 0.77590214566308 0.98182572095031 132.905 > 10 65 Cs 0.35193705075725 0.22409785433692 0.48182572095031 132.905 > 11 66 Cs 0.85193705075725 0.22409785433692 0.48182572095031 132.905 > 11 67 Cs 0.35193705075725 0.72409785433692 0.48182572095031 132.905 > 11 68 Cs 0.85193705075725 0.72409785433692 0.48182572095031 132.905 > 11 69 Cs 0.14806294924275 0.22409785433692 0.01817427904969 132.905 > 12 70 Cs 0.64806294924275 0.22409785433692 0.01817427904969 132.905 > 12 71 Cs 0.14806294924275 0.72409785433692 0.01817427904969 132.905 > 12 72 Cs 0.64806294924275 0.72409785433692 0.01817427904969 132.905 > 12 73 Cs 0.25000000000000 0.07811825702966 0.75000000000000 132.905 > 7 74 Cs 0.75000000000000 0.07811825702966 0.75000000000000 132.905 > 7 75 Cs 0.25000000000000 0.57811825702966 0.75000000000000 132.905 > 7 76 Cs 0.75000000000000 0.57811825702966 0.75000000000000 132.905 > 7 77 Cs 0.25000000000000 0.42188174297034 0.25000000000000 132.905 > 8 78 Cs 0.75000000000000 0.42188174297034 0.25000000000000 132.905 > 8 79 Cs 0.25000000000000 0.92188174297034 0.25000000000000 132.905 > 8 80 Cs 0.75000000000000 0.92188174297034 0.25000000000000 132.905 > 8 81 Cs 0.39806294924275 0.02590214566308 0.51817427904969 132.905 > 9 82 Cs 0.89806294924275 0.02590214566308 0.51817427904969 132.905 > 9 83 Cs 0.39806294924275 0.52590214566308 0.51817427904969 132.905 > 9 84 Cs 0.89806294924275 0.52590214566308 0.51817427904969 132.905 > 9 85 Cs 0.10193705075725 0.02590214566308 0.98182572095031 132.905 > 10 86 Cs 0.60193705075725 0.02590214566308 0.98182572095031 132.905 > 10 87 Cs 0.10193705075725 0.52590214566308 0.98182572095031 132.905 > 10 88 Cs 0.60193705075725 0.52590214566308 0.98182572095031 132.905 > 10 89 Cs 0.10193705075725 0.47409785433692 0.48182572095031 132.905 > 11 90 Cs 0.60193705075725 0.47409785433692 0.48182572095031 132.905 > 11 91 Cs 0.10193705075725 0.97409785433692 0.48182572095031 132.905 > 11 92 Cs 0.60193705075725 0.97409785433692 0.48182572095031 132.905 > 11 93 Cs 0.39806294924275 0.47409785433692 0.01817427904969 132.905 > 12 94 Cs 0.89806294924275 0.47409785433692 0.01817427904969 132.905 > 12 95 Cs 0.39806294924275 0.97409785433692 0.01817427904969 132.905 > 12 96 Cs 0.89806294924275 0.97409785433692 0.01817427904969 132.905 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5103665 0.0000000 -0.8515757 0.0000000 4.2096023 0.0000000 -0.8515713 0.0000000 4.8674297 -------------------------- Born effective charges -------------------------- 1 B 2.3647196 0.0000000 -2.0432226 0.0000000 -0.9510399 0.0000000 -2.1158941 0.0000000 0.4263876 2 B 2.3647196 0.0000000 -2.0432226 0.0000000 -0.9510399 0.0000000 -2.1158941 0.0000000 0.4263876 3 P -2.9270115 -0.0716613 0.9442512 -0.0290054 -1.3632262 -0.0249631 0.9789549 0.0000096 -2.0495119 4 P -2.9270115 0.0716613 0.9442512 0.0290054 -1.3632262 0.0249631 0.9789549 -0.0000096 -2.0495119 5 P -2.9270115 0.0716613 0.9442512 0.0290054 -1.3632262 0.0249631 0.9789549 -0.0000096 -2.0495119 6 P -2.9270115 -0.0716613 0.9442512 -0.0290054 -1.3632262 -0.0249631 0.9789549 0.0000096 -2.0495119 7 Cs 1.3663330 0.0000000 -0.0984591 0.0000000 1.1734909 0.0000000 -0.0627113 0.0000000 1.3781045 8 Cs 1.3663330 0.0000000 -0.0984591 0.0000000 1.1734909 0.0000000 -0.0627113 0.0000000 1.3781045 9 Cs 1.0614852 0.1376065 0.1265897 0.1176642 1.2520007 0.0984106 0.1103478 0.0880249 1.1472658 10 Cs 1.0614852 -0.1376065 0.1265897 -0.1176642 1.2520007 -0.0984106 0.1103478 -0.0880249 1.1472658 11 Cs 1.0614852 0.1376065 0.1265897 0.1176642 1.2520007 0.0984106 0.1103478 0.0880249 1.1472658 12 Cs 1.0614852 -0.1376065 0.1265897 -0.1176642 1.2520007 -0.0984106 0.1103478 -0.0880249 1.1472658 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1394 Number of blocks in projector: 1394 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 182 Use standard eigh solver. Tree of FC basis block matrices: - (1394, 1367), data: False |-- (182, 178), data: True |-- (182, 178), data: True |-- (182, 178), data: True |-- (272, 268), data: True |-- (272, 268), data: True |-- (304, 297), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 1.597 Solver_block: 200 / 400 - Time: 1.587 Solver_block: 300 / 400 - Time: 1.597 Solver_block: 400 / 400 - Time: 1.589 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.402 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zx) -0.00000000 (zx) Permutation basis: 288/288 Permutation basis: 6336/6336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1394 Number of blocks in projector: 1394 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 182 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 182 Use standard eigh solver. Tree of FC basis block matrices: - (1394, 1367), data: False |-- (182, 178), data: True |-- (182, 178), data: True |-- (182, 178), data: True |-- (272, 268), data: True |-- (272, 268), data: True |-- (304, 297), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:27:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:27:25]------------------------- 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 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.853974862177866 -4.770860919999999 0.000000000000000 b 4.853974862177866 4.770860919999999 0.000000000000000 c -3.300529554078930 0.000000000000000 9.152045234313393 Atomic positions (fractional): 1 B 0.71225585245295 0.28774414754705 0.75000000000000 10.811 2 B 0.28774414754705 0.71225585245295 0.25000000000000 10.811 3 P 0.59460756025184 0.16541117642159 0.85300045463697 30.974 4 P 0.83458882357841 0.40539243974816 0.64699954536303 30.974 5 P 0.16541117642159 0.59460756025184 0.35300045463697 30.974 6 P 0.40539243974816 0.83458882357841 0.14699954536303 30.974 7 Cs 0.34376348594068 0.65623651405932 0.75000000000000 132.905 8 Cs 0.65623651405932 0.34376348594068 0.25000000000000 132.905 9 Cs 0.74432160715934 0.84793018981167 0.51817427904969 132.905 10 Cs 0.15206981018833 0.25567839284066 0.98182572095031 132.905 11 Cs 0.25567839284066 0.15206981018833 0.48182572095031 132.905 12 Cs 0.84793018981167 0.74432160715934 0.01817427904969 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.415899448711464 0.000000000000000 0.000000000000000 b 0.000000000000000 19.083443679999995 0.000000000000000 c -3.300529554078930 0.000000000000000 9.152045234313393 Atomic positions (fractional): 1 B 0.00000000000000 0.14387207377352 0.75000000000000 10.811 > 1 2 B 0.50000000000000 0.14387207377352 0.75000000000000 10.811 > 1 3 B 0.00000000000000 0.64387207377352 0.75000000000000 10.811 > 1 4 B 0.50000000000000 0.64387207377352 0.75000000000000 10.811 > 1 5 B 0.00000000000000 0.35612792622648 0.25000000000000 10.811 > 5 6 B 0.50000000000000 0.35612792622648 0.25000000000000 10.811 > 5 7 B 0.00000000000000 0.85612792622648 0.25000000000000 10.811 > 5 8 B 0.50000000000000 0.85612792622648 0.25000000000000 10.811 > 5 9 B 0.25000000000000 0.39387207377352 0.75000000000000 10.811 > 1 10 B 0.75000000000000 0.39387207377352 0.75000000000000 10.811 > 1 11 B 0.25000000000000 0.89387207377352 0.75000000000000 10.811 > 1 12 B 0.75000000000000 0.89387207377352 0.75000000000000 10.811 > 1 13 B 0.25000000000000 0.10612792622648 0.25000000000000 10.811 > 5 14 B 0.75000000000000 0.10612792622648 0.25000000000000 10.811 > 5 15 B 0.25000000000000 0.60612792622648 0.25000000000000 10.811 > 5 16 B 0.75000000000000 0.60612792622648 0.25000000000000 10.811 > 5 17 P 0.44000468416836 0.14270090404244 0.85300045463697 30.974 > 17 18 P 0.94000468416836 0.14270090404244 0.85300045463697 30.974 > 17 19 P 0.44000468416836 0.64270090404244 0.85300045463697 30.974 > 17 20 P 0.94000468416836 0.64270090404244 0.85300045463697 30.974 > 17 21 P 0.05999531583164 0.14270090404244 0.64699954536303 30.974 > 21 22 P 0.55999531583164 0.14270090404244 0.64699954536303 30.974 > 21 23 P 0.05999531583164 0.64270090404244 0.64699954536303 30.974 > 21 24 P 0.55999531583164 0.64270090404244 0.64699954536303 30.974 > 21 25 P 0.44000468416836 0.35729909595756 0.35300045463697 30.974 > 25 26 P 0.94000468416836 0.35729909595756 0.35300045463697 30.974 > 25 27 P 0.44000468416836 0.85729909595756 0.35300045463697 30.974 > 25 28 P 0.94000468416836 0.85729909595756 0.35300045463697 30.974 > 25 29 P 0.05999531583164 0.35729909595756 0.14699954536303 30.974 > 29 30 P 0.55999531583164 0.35729909595756 0.14699954536303 30.974 > 29 31 P 0.05999531583164 0.85729909595756 0.14699954536303 30.974 > 29 32 P 0.55999531583164 0.85729909595756 0.14699954536303 30.974 > 29 33 P 0.19000468416836 0.39270090404244 0.85300045463697 30.974 > 17 34 P 0.69000468416836 0.39270090404244 0.85300045463697 30.974 > 17 35 P 0.19000468416836 0.89270090404244 0.85300045463697 30.974 > 17 36 P 0.69000468416836 0.89270090404244 0.85300045463697 30.974 > 17 37 P 0.30999531583164 0.39270090404244 0.64699954536303 30.974 > 21 38 P 0.80999531583164 0.39270090404244 0.64699954536303 30.974 > 21 39 P 0.30999531583164 0.89270090404244 0.64699954536303 30.974 > 21 40 P 0.80999531583164 0.89270090404244 0.64699954536303 30.974 > 21 41 P 0.19000468416836 0.10729909595756 0.35300045463697 30.974 > 25 42 P 0.69000468416836 0.10729909595756 0.35300045463697 30.974 > 25 43 P 0.19000468416836 0.60729909595756 0.35300045463697 30.974 > 25 44 P 0.69000468416836 0.60729909595756 0.35300045463697 30.974 > 25 45 P 0.30999531583164 0.10729909595756 0.14699954536303 30.974 > 29 46 P 0.80999531583164 0.10729909595756 0.14699954536303 30.974 > 29 47 P 0.30999531583164 0.60729909595756 0.14699954536303 30.974 > 29 48 P 0.80999531583164 0.60729909595756 0.14699954536303 30.974 > 29 49 Cs 0.00000000000000 0.32811825702966 0.75000000000000 132.905 > 49 50 Cs 0.50000000000000 0.32811825702966 0.75000000000000 132.905 > 49 51 Cs 0.00000000000000 0.82811825702966 0.75000000000000 132.905 > 49 52 Cs 0.50000000000000 0.82811825702966 0.75000000000000 132.905 > 49 53 Cs 0.00000000000000 0.17188174297034 0.25000000000000 132.905 > 53 54 Cs 0.50000000000000 0.17188174297034 0.25000000000000 132.905 > 53 55 Cs 0.00000000000000 0.67188174297034 0.25000000000000 132.905 > 53 56 Cs 0.50000000000000 0.67188174297034 0.25000000000000 132.905 > 53 57 Cs 0.14806294924275 0.27590214566308 0.51817427904969 132.905 > 57 58 Cs 0.64806294924275 0.27590214566308 0.51817427904969 132.905 > 57 59 Cs 0.14806294924275 0.77590214566308 0.51817427904969 132.905 > 57 60 Cs 0.64806294924275 0.77590214566308 0.51817427904969 132.905 > 57 61 Cs 0.35193705075725 0.27590214566308 0.98182572095031 132.905 > 61 62 Cs 0.85193705075725 0.27590214566308 0.98182572095031 132.905 > 61 63 Cs 0.35193705075725 0.77590214566308 0.98182572095031 132.905 > 61 64 Cs 0.85193705075725 0.77590214566308 0.98182572095031 132.905 > 61 65 Cs 0.35193705075725 0.22409785433692 0.48182572095031 132.905 > 65 66 Cs 0.85193705075725 0.22409785433692 0.48182572095031 132.905 > 65 67 Cs 0.35193705075725 0.72409785433692 0.48182572095031 132.905 > 65 68 Cs 0.85193705075725 0.72409785433692 0.48182572095031 132.905 > 65 69 Cs 0.14806294924275 0.22409785433692 0.01817427904969 132.905 > 69 70 Cs 0.64806294924275 0.22409785433692 0.01817427904969 132.905 > 69 71 Cs 0.14806294924275 0.72409785433692 0.01817427904969 132.905 > 69 72 Cs 0.64806294924275 0.72409785433692 0.01817427904969 132.905 > 69 73 Cs 0.25000000000000 0.07811825702966 0.75000000000000 132.905 > 49 74 Cs 0.75000000000000 0.07811825702966 0.75000000000000 132.905 > 49 75 Cs 0.25000000000000 0.57811825702966 0.75000000000000 132.905 > 49 76 Cs 0.75000000000000 0.57811825702966 0.75000000000000 132.905 > 49 77 Cs 0.25000000000000 0.42188174297034 0.25000000000000 132.905 > 53 78 Cs 0.75000000000000 0.42188174297034 0.25000000000000 132.905 > 53 79 Cs 0.25000000000000 0.92188174297034 0.25000000000000 132.905 > 53 80 Cs 0.75000000000000 0.92188174297034 0.25000000000000 132.905 > 53 81 Cs 0.39806294924275 0.02590214566308 0.51817427904969 132.905 > 57 82 Cs 0.89806294924275 0.02590214566308 0.51817427904969 132.905 > 57 83 Cs 0.39806294924275 0.52590214566308 0.51817427904969 132.905 > 57 84 Cs 0.89806294924275 0.52590214566308 0.51817427904969 132.905 > 57 85 Cs 0.10193705075725 0.02590214566308 0.98182572095031 132.905 > 61 86 Cs 0.60193705075725 0.02590214566308 0.98182572095031 132.905 > 61 87 Cs 0.10193705075725 0.52590214566308 0.98182572095031 132.905 > 61 88 Cs 0.60193705075725 0.52590214566308 0.98182572095031 132.905 > 61 89 Cs 0.10193705075725 0.47409785433692 0.48182572095031 132.905 > 65 90 Cs 0.60193705075725 0.47409785433692 0.48182572095031 132.905 > 65 91 Cs 0.10193705075725 0.97409785433692 0.48182572095031 132.905 > 65 92 Cs 0.60193705075725 0.97409785433692 0.48182572095031 132.905 > 65 93 Cs 0.39806294924275 0.47409785433692 0.01817427904969 132.905 > 69 94 Cs 0.89806294924275 0.47409785433692 0.01817427904969 132.905 > 69 95 Cs 0.39806294924275 0.97409785433692 0.01817427904969 132.905 > 69 96 Cs 0.89806294924275 0.97409785433692 0.01817427904969 132.905 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.5103665 0.0000000 -0.8515757 0.0000000 4.2096023 0.0000000 -0.8515713 0.0000000 4.8674297 -------------------------- Born effective charges -------------------------- 1 B 2.3647196 0.0000000 -2.0432226 0.0000000 -0.9510399 0.0000000 -2.1158941 0.0000000 0.4263876 2 B 2.3647196 0.0000000 -2.0432226 0.0000000 -0.9510399 0.0000000 -2.1158941 0.0000000 0.4263876 3 P -2.9270115 -0.0716613 0.9442512 -0.0290054 -1.3632262 -0.0249631 0.9789549 0.0000096 -2.0495119 4 P -2.9270115 0.0716613 0.9442512 0.0290054 -1.3632262 0.0249631 0.9789549 -0.0000096 -2.0495119 5 P -2.9270115 0.0716613 0.9442512 0.0290054 -1.3632262 0.0249631 0.9789549 -0.0000096 -2.0495119 6 P -2.9270115 -0.0716613 0.9442512 -0.0290054 -1.3632262 -0.0249631 0.9789549 0.0000096 -2.0495119 7 Cs 1.3663330 0.0000000 -0.0984591 0.0000000 1.1734909 0.0000000 -0.0627113 0.0000000 1.3781045 8 Cs 1.3663330 0.0000000 -0.0984591 0.0000000 1.1734909 0.0000000 -0.0627113 0.0000000 1.3781045 9 Cs 1.0614852 0.1376065 0.1265897 0.1176642 1.2520007 0.0984106 0.1103478 0.0880249 1.1472658 10 Cs 1.0614852 -0.1376065 0.1265897 -0.1176642 1.2520007 -0.0984106 0.1103478 -0.0880249 1.1472658 11 Cs 1.0614852 0.1376065 0.1265897 0.1176642 1.2520007 0.0984106 0.1103478 0.0880249 1.1472658 12 Cs 1.0614852 -0.1376065 0.1265897 -0.1176642 1.2520007 -0.0984106 0.1103478 -0.0880249 1.1472658 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Computing fc3[ 57, 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] [-0.0034 0.0000 0.0094] [ 0.0034 0.0000 -0.0094] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:27:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:27:38]------------------------- 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 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.853974862177866 -4.770860919999999 0.000000000000000 b 4.853974862177866 4.770860919999999 0.000000000000000 c -3.300529554078930 0.000000000000000 9.152045234313393 Atomic positions (fractional): 1 B 0.71225585245295 0.28774414754705 0.75000000000000 10.811 2 B 0.28774414754705 0.71225585245295 0.25000000000000 10.811 3 P 0.59460756025184 0.16541117642159 0.85300045463697 30.974 4 P 0.83458882357841 0.40539243974816 0.64699954536303 30.974 5 P 0.16541117642159 0.59460756025184 0.35300045463697 30.974 6 P 0.40539243974816 0.83458882357841 0.14699954536303 30.974 7 Cs 0.34376348594068 0.65623651405932 0.75000000000000 132.905 8 Cs 0.65623651405932 0.34376348594068 0.25000000000000 132.905 9 Cs 0.74432160715934 0.84793018981167 0.51817427904969 132.905 10 Cs 0.15206981018833 0.25567839284066 0.98182572095031 132.905 11 Cs 0.25567839284066 0.15206981018833 0.48182572095031 132.905 12 Cs 0.84793018981167 0.74432160715934 0.01817427904969 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.415899448711464 0.000000000000000 0.000000000000000 b 0.000000000000000 19.083443679999995 0.000000000000000 c -3.300529554078930 0.000000000000000 9.152045234313393 Atomic positions (fractional): 1 B 0.00000000000000 0.14387207377352 0.75000000000000 10.811 > 1 2 B 0.50000000000000 0.14387207377352 0.75000000000000 10.811 > 1 3 B 0.00000000000000 0.64387207377352 0.75000000000000 10.811 > 1 4 B 0.50000000000000 0.64387207377352 0.75000000000000 10.811 > 1 5 B 0.00000000000000 0.35612792622648 0.25000000000000 10.811 > 5 6 B 0.50000000000000 0.35612792622648 0.25000000000000 10.811 > 5 7 B 0.00000000000000 0.85612792622648 0.25000000000000 10.811 > 5 8 B 0.50000000000000 0.85612792622648 0.25000000000000 10.811 > 5 9 B 0.25000000000000 0.39387207377352 0.75000000000000 10.811 > 1 10 B 0.75000000000000 0.39387207377352 0.75000000000000 10.811 > 1 11 B 0.25000000000000 0.89387207377352 0.75000000000000 10.811 > 1 12 B 0.75000000000000 0.89387207377352 0.75000000000000 10.811 > 1 13 B 0.25000000000000 0.10612792622648 0.25000000000000 10.811 > 5 14 B 0.75000000000000 0.10612792622648 0.25000000000000 10.811 > 5 15 B 0.25000000000000 0.60612792622648 0.25000000000000 10.811 > 5 16 B 0.75000000000000 0.60612792622648 0.25000000000000 10.811 > 5 17 P 0.44000468416836 0.14270090404244 0.85300045463697 30.974 > 17 18 P 0.94000468416836 0.14270090404244 0.85300045463697 30.974 > 17 19 P 0.44000468416836 0.64270090404244 0.85300045463697 30.974 > 17 20 P 0.94000468416836 0.64270090404244 0.85300045463697 30.974 > 17 21 P 0.05999531583164 0.14270090404244 0.64699954536303 30.974 > 21 22 P 0.55999531583164 0.14270090404244 0.64699954536303 30.974 > 21 23 P 0.05999531583164 0.64270090404244 0.64699954536303 30.974 > 21 24 P 0.55999531583164 0.64270090404244 0.64699954536303 30.974 > 21 25 P 0.44000468416836 0.35729909595756 0.35300045463697 30.974 > 25 26 P 0.94000468416836 0.35729909595756 0.35300045463697 30.974 > 25 27 P 0.44000468416836 0.85729909595756 0.35300045463697 30.974 > 25 28 P 0.94000468416836 0.85729909595756 0.35300045463697 30.974 > 25 29 P 0.05999531583164 0.35729909595756 0.14699954536303 30.974 > 29 30 P 0.55999531583164 0.35729909595756 0.14699954536303 30.974 > 29 31 P 0.05999531583164 0.85729909595756 0.14699954536303 30.974 > 29 32 P 0.55999531583164 0.85729909595756 0.14699954536303 30.974 > 29 33 P 0.19000468416836 0.39270090404244 0.85300045463697 30.974 > 17 34 P 0.69000468416836 0.39270090404244 0.85300045463697 30.974 > 17 35 P 0.19000468416836 0.89270090404244 0.85300045463697 30.974 > 17 36 P 0.69000468416836 0.89270090404244 0.85300045463697 30.974 > 17 37 P 0.30999531583164 0.39270090404244 0.64699954536303 30.974 > 21 38 P 0.80999531583164 0.39270090404244 0.64699954536303 30.974 > 21 39 P 0.30999531583164 0.89270090404244 0.64699954536303 30.974 > 21 40 P 0.80999531583164 0.89270090404244 0.64699954536303 30.974 > 21 41 P 0.19000468416836 0.10729909595756 0.35300045463697 30.974 > 25 42 P 0.69000468416836 0.10729909595756 0.35300045463697 30.974 > 25 43 P 0.19000468416836 0.60729909595756 0.35300045463697 30.974 > 25 44 P 0.69000468416836 0.60729909595756 0.35300045463697 30.974 > 25 45 P 0.30999531583164 0.10729909595756 0.14699954536303 30.974 > 29 46 P 0.80999531583164 0.10729909595756 0.14699954536303 30.974 > 29 47 P 0.30999531583164 0.60729909595756 0.14699954536303 30.974 > 29 48 P 0.80999531583164 0.60729909595756 0.14699954536303 30.974 > 29 49 Cs 0.00000000000000 0.32811825702966 0.75000000000000 132.905 > 49 50 Cs 0.50000000000000 0.32811825702966 0.75000000000000 132.905 > 49 51 Cs 0.00000000000000 0.82811825702966 0.75000000000000 132.905 > 49 52 Cs 0.50000000000000 0.82811825702966 0.75000000000000 132.905 > 49 53 Cs 0.00000000000000 0.17188174297034 0.25000000000000 132.905 > 53 54 Cs 0.50000000000000 0.17188174297034 0.25000000000000 132.905 > 53 55 Cs 0.00000000000000 0.67188174297034 0.25000000000000 132.905 > 53 56 Cs 0.50000000000000 0.67188174297034 0.25000000000000 132.905 > 53 57 Cs 0.14806294924275 0.27590214566308 0.51817427904969 132.905 > 57 58 Cs 0.64806294924275 0.27590214566308 0.51817427904969 132.905 > 57 59 Cs 0.14806294924275 0.77590214566308 0.51817427904969 132.905 > 57 60 Cs 0.64806294924275 0.77590214566308 0.51817427904969 132.905 > 57 61 Cs 0.35193705075725 0.27590214566308 0.98182572095031 132.905 > 61 62 Cs 0.85193705075725 0.27590214566308 0.98182572095031 132.905 > 61 63 Cs 0.35193705075725 0.77590214566308 0.98182572095031 132.905 > 61 64 Cs 0.85193705075725 0.77590214566308 0.98182572095031 132.905 > 61 65 Cs 0.35193705075725 0.22409785433692 0.48182572095031 132.905 > 65 66 Cs 0.85193705075725 0.22409785433692 0.48182572095031 132.905 > 65 67 Cs 0.35193705075725 0.72409785433692 0.48182572095031 132.905 > 65 68 Cs 0.85193705075725 0.72409785433692 0.48182572095031 132.905 > 65 69 Cs 0.14806294924275 0.22409785433692 0.01817427904969 132.905 > 69 70 Cs 0.64806294924275 0.22409785433692 0.01817427904969 132.905 > 69 71 Cs 0.14806294924275 0.72409785433692 0.01817427904969 132.905 > 69 72 Cs 0.64806294924275 0.72409785433692 0.01817427904969 132.905 > 69 73 Cs 0.25000000000000 0.07811825702966 0.75000000000000 132.905 > 49 74 Cs 0.75000000000000 0.07811825702966 0.75000000000000 132.905 > 49 75 Cs 0.25000000000000 0.57811825702966 0.75000000000000 132.905 > 49 76 Cs 0.75000000000000 0.57811825702966 0.75000000000000 132.905 > 49 77 Cs 0.25000000000000 0.42188174297034 0.25000000000000 132.905 > 53 78 Cs 0.75000000000000 0.42188174297034 0.25000000000000 132.905 > 53 79 Cs 0.25000000000000 0.92188174297034 0.25000000000000 132.905 > 53 80 Cs 0.75000000000000 0.92188174297034 0.25000000000000 132.905 > 53 81 Cs 0.39806294924275 0.02590214566308 0.51817427904969 132.905 > 57 82 Cs 0.89806294924275 0.02590214566308 0.51817427904969 132.905 > 57 83 Cs 0.39806294924275 0.52590214566308 0.51817427904969 132.905 > 57 84 Cs 0.89806294924275 0.52590214566308 0.51817427904969 132.905 > 57 85 Cs 0.10193705075725 0.02590214566308 0.98182572095031 132.905 > 61 86 Cs 0.60193705075725 0.02590214566308 0.98182572095031 132.905 > 61 87 Cs 0.10193705075725 0.52590214566308 0.98182572095031 132.905 > 61 88 Cs 0.60193705075725 0.52590214566308 0.98182572095031 132.905 > 61 89 Cs 0.10193705075725 0.47409785433692 0.48182572095031 132.905 > 65 90 Cs 0.60193705075725 0.47409785433692 0.48182572095031 132.905 > 65 91 Cs 0.10193705075725 0.97409785433692 0.48182572095031 132.905 > 65 92 Cs 0.60193705075725 0.97409785433692 0.48182572095031 132.905 > 65 93 Cs 0.39806294924275 0.47409785433692 0.01817427904969 132.905 > 69 94 Cs 0.89806294924275 0.47409785433692 0.01817427904969 132.905 > 69 95 Cs 0.39806294924275 0.97409785433692 0.01817427904969 132.905 > 69 96 Cs 0.89806294924275 0.97409785433692 0.01817427904969 132.905 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.5103665 0.0000000 -0.8515757 0.0000000 4.2096023 0.0000000 -0.8515713 0.0000000 4.8674297 -------------------------- Born effective charges -------------------------- 1 B 2.3647196 0.0000000 -2.0432226 0.0000000 -0.9510399 0.0000000 -2.1158941 0.0000000 0.4263876 2 B 2.3647196 0.0000000 -2.0432226 0.0000000 -0.9510399 0.0000000 -2.1158941 0.0000000 0.4263876 3 P -2.9270115 -0.0716613 0.9442512 -0.0290054 -1.3632262 -0.0249631 0.9789549 0.0000096 -2.0495119 4 P -2.9270115 0.0716613 0.9442512 0.0290054 -1.3632262 0.0249631 0.9789549 -0.0000096 -2.0495119 5 P -2.9270115 0.0716613 0.9442512 0.0290054 -1.3632262 0.0249631 0.9789549 -0.0000096 -2.0495119 6 P -2.9270115 -0.0716613 0.9442512 -0.0290054 -1.3632262 -0.0249631 0.9789549 0.0000096 -2.0495119 7 Cs 1.3663330 0.0000000 -0.0984591 0.0000000 1.1734909 0.0000000 -0.0627113 0.0000000 1.3781045 8 Cs 1.3663330 0.0000000 -0.0984591 0.0000000 1.1734909 0.0000000 -0.0627113 0.0000000 1.3781045 9 Cs 1.0614852 0.1376065 0.1265897 0.1176642 1.2520007 0.0984106 0.1103478 0.0880249 1.1472658 10 Cs 1.0614852 -0.1376065 0.1265897 -0.1176642 1.2520007 -0.0984106 0.1103478 -0.0880249 1.1472658 11 Cs 1.0614852 0.1376065 0.1265897 0.1176642 1.2520007 0.0984106 0.1103478 0.0880249 1.1472658 12 Cs 1.0614852 -0.1376065 0.1265897 -0.1176642 1.2520007 -0.0984106 0.1103478 -0.0880249 1.1472658 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (yyy) -0.00000002 (yyy) -0.00000002 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 5 ] 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: 0.55, Number of G-points: 313, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/93) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 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 1.056 ( 0.000 0.000 0.000) 0.000 1.082 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.159 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.130 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 3.007 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 10.554 ( 0.000 0.000 0.000) 0.000 10.589 ( 0.000 0.000 0.000) 0.000 10.857 ( 0.000 0.000 0.000) 0.000 10.907 ( 0.000 0.000 0.000) 0.000 14.576 ( 0.000 0.000 0.000) 0.000 14.579 ( 0.000 0.000 0.000) 0.000 33.437 ( 0.000 0.000 0.000) 0.000 33.529 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/93) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( 6.374 -8.828 3.234) 11.359 0.282 ( 11.379 -6.936 8.187) 15.640 0.492 ( 15.209 -17.700 10.009) 25.393 0.968 ( -8.066 0.382 3.738) 8.898 1.095 ( -1.468 1.966 -0.395) 2.485 1.168 ( 4.015 0.731 -1.763) 4.446 1.197 ( 4.559 -1.094 -1.076) 4.811 1.274 ( -0.112 -0.620 -0.399) 0.746 1.375 ( 0.156 1.313 -1.500) 2.000 1.420 ( -0.625 1.792 -2.691) 3.292 1.472 ( -2.368 -2.066 -2.452) 3.986 1.669 ( 0.173 -0.106 0.686) 0.715 1.710 ( 1.066 1.507 2.074) 2.777 1.728 ( 0.616 2.001 2.875) 3.557 2.035 ( -0.088 0.570 -1.381) 1.497 2.121 ( 3.877 1.189 -2.414) 4.719 2.206 ( 2.915 0.266 -1.787) 3.429 2.246 ( -1.249 -3.170 -2.875) 4.458 2.401 ( 10.810 9.040 -8.234) 16.321 2.554 ( 2.644 1.324 -1.147) 3.172 2.923 ( -0.787 1.964 0.780) 2.255 3.057 ( -4.163 -4.015 -3.026) 6.528 3.317 ( -0.841 0.294 2.552) 2.703 3.375 ( 3.182 -0.211 2.659) 4.152 3.397 ( -0.629 0.502 -1.834) 2.002 3.468 ( 0.993 2.313 0.322) 2.538 3.779 ( -2.255 -0.835 -2.645) 3.575 4.401 ( -23.345 -9.154 24.981) 35.395 10.555 ( 0.045 0.001 0.261) 0.265 10.621 ( -3.369 -2.981 -0.996) 4.607 10.862 ( 0.558 -0.008 0.329) 0.648 10.933 ( 0.183 1.449 3.020) 3.355 14.576 ( 0.142 -0.134 -0.653) 0.682 14.581 ( -0.038 -0.049 0.773) 0.775 33.548 ( 0.743 -0.555 3.795) 3.906 33.685 ( 29.238 16.047 -36.780) 49.650 ======================= Grid point 2 (3/93) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.424 ( 5.995 -8.545 2.947) 10.847 0.542 ( 10.840 -5.712 5.384) 13.384 0.839 ( -1.212 -3.091 3.720) 4.986 0.983 ( 6.795 -10.358 8.360) 14.945 1.040 ( -1.952 1.320 -0.008) 2.356 1.164 ( 0.068 1.703 -1.476) 2.254 1.247 ( 1.256 0.018 -1.175) 1.720 1.292 ( 3.056 0.479 -1.777) 3.567 1.335 ( -1.015 1.611 -1.955) 2.729 1.368 ( -1.007 1.594 -2.134) 2.848 1.470 ( -1.104 -2.894 -1.576) 3.475 1.697 ( 2.946 0.508 1.619) 3.400 1.708 ( 0.264 1.376 3.691) 3.948 1.737 ( 1.578 1.340 2.686) 3.391 2.018 ( -0.119 0.197 -2.059) 2.072 2.135 ( 1.493 0.663 -4.012) 4.332 2.223 ( 1.929 0.646 -0.434) 2.080 2.233 ( 0.209 0.718 -5.474) 5.525 2.411 ( 2.687 0.987 0.088) 2.864 2.551 ( 1.762 2.226 -2.940) 4.087 2.890 ( -0.608 2.098 1.291) 2.537 3.036 ( -3.628 -1.976 -1.490) 4.392 3.320 ( -0.142 -0.076 1.808) 1.815 3.368 ( -0.633 0.557 -3.144) 3.255 3.435 ( 3.662 0.580 2.385) 4.409 3.446 ( 0.398 2.443 0.251) 2.488 3.758 ( -0.637 -2.735 -4.790) 5.553 4.306 ( -15.585 -1.178 13.397) 20.585 10.558 ( 0.177 0.013 0.513) 0.543 10.608 ( -1.978 -1.084 -0.841) 2.407 10.874 ( 0.904 -0.025 0.600) 1.085 10.929 ( -0.006 0.713 0.675) 0.982 14.578 ( 0.357 -0.303 -1.175) 1.264 14.585 ( -0.134 -0.045 1.355) 1.363 33.588 ( 0.315 -0.459 6.428) 6.452 33.677 ( 12.978 6.997 -18.616) 23.748 ======================= Grid point 3 (4/93) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 5.317 -7.793 2.857) 9.857 0.739 ( 7.345 -2.172 1.606) 7.826 0.828 ( -1.249 -1.162 0.963) 1.959 0.952 ( -4.291 2.371 0.810) 4.969 1.116 ( -1.035 1.668 -1.039) 2.221 1.167 ( -1.558 2.043 -0.245) 2.581 1.253 ( 0.330 0.399 -1.660) 1.739 1.302 ( -0.467 0.813 -2.108) 2.307 1.358 ( 3.025 -1.886 1.054) 3.717 1.401 ( 5.327 -7.045 5.659) 10.489 1.498 ( 0.721 -2.528 -0.661) 2.711 1.707 ( -0.155 0.268 0.510) 0.597 1.727 ( 3.819 3.652 3.704) 6.453 1.759 ( 0.134 -0.786 1.594) 1.782 2.000 ( -2.090 -0.131 -3.165) 3.795 2.104 ( -1.176 0.080 -3.169) 3.381 2.212 ( 4.508 0.774 -4.551) 6.452 2.260 ( 1.983 -0.310 1.243) 2.361 2.396 ( -3.344 2.333 1.556) 4.364 2.525 ( 1.298 1.599 -3.363) 3.944 2.869 ( -0.122 1.193 0.991) 1.555 3.004 ( -2.701 -0.690 -1.213) 3.040 3.326 ( -0.075 0.175 0.842) 0.863 3.352 ( 0.489 -0.583 -1.886) 2.034 3.422 ( 0.116 1.506 0.039) 1.511 3.450 ( -0.112 2.041 1.215) 2.378 3.818 ( 6.100 -4.533 -5.606) 9.444 4.163 ( -13.162 2.222 9.369) 16.308 10.564 ( 0.441 0.038 0.706) 0.833 10.592 ( -1.374 -0.398 -0.849) 1.663 10.889 ( 0.905 -0.070 0.717) 1.156 10.920 ( -0.296 0.402 -0.231) 0.550 14.582 ( 0.429 -0.325 -1.223) 1.336 14.590 ( -0.219 0.011 1.358) 1.375 33.619 ( -0.622 0.124 6.034) 6.068 33.667 ( 6.194 2.923 -10.505) 12.541 ======================= Grid point 4 (5/93) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.000 -0.000 0.000) 0.000 0.778 ( -0.000 0.000 -0.000) 0.000 0.793 ( -0.000 0.000 -0.000) 0.000 0.927 ( -0.000 -0.000 0.000) 0.000 1.087 ( 0.000 -0.000 -0.000) 0.000 1.122 ( -0.000 -0.000 0.000) 0.000 1.246 ( 0.000 -0.000 0.000) 0.000 1.285 ( 0.000 -0.000 0.000) 0.000 1.381 ( 0.000 -0.000 0.000) 0.000 1.496 ( 0.000 0.000 -0.000) 0.000 1.570 ( 0.000 -0.000 0.000) 0.000 1.700 ( 0.000 -0.000 0.000) 0.000 1.748 ( 0.000 0.000 0.000) 0.000 1.757 ( -0.000 -0.000 -0.000) 0.000 1.958 ( 0.000 -0.000 -0.000) 0.000 2.095 ( -0.000 0.000 0.000) 0.000 2.276 ( 0.000 -0.000 -0.000) 0.000 2.279 ( -0.000 0.000 0.000) 0.000 2.308 ( 0.000 -0.000 -0.000) 0.000 2.516 ( 0.000 -0.000 -0.000) 0.000 2.863 ( 0.000 -0.000 0.000) 0.000 2.986 ( 0.000 -0.000 0.000) 0.000 3.325 ( 0.000 -0.000 0.000) 0.000 3.364 ( 0.000 -0.000 -0.000) 0.000 3.418 ( 0.000 -0.000 -0.000) 0.000 3.420 ( -0.000 0.000 0.000) 0.000 3.920 ( -0.000 -0.000 0.000) 0.000 4.043 ( 0.000 -0.000 -0.000) 0.000 10.572 ( -0.000 -0.000 -0.000) 0.000 10.579 ( 0.000 -0.000 0.000) 0.000 10.901 ( 0.000 -0.000 0.000) 0.000 10.912 ( 0.000 -0.000 0.000) 0.000 14.584 ( -0.000 -0.000 0.000) 0.000 14.592 ( 0.000 -0.000 -0.000) 0.000 33.626 ( 0.000 -0.000 -0.000) 0.000 33.664 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/93) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 12.344 0.000 7.280) 14.331 0.439 ( 11.237 0.000 14.461) 18.314 0.658 ( 20.239 0.000 9.239) 22.248 0.895 ( -6.104 -0.000 4.001) 7.298 1.072 ( -2.996 -0.000 0.021) 2.996 1.208 ( 1.514 0.000 -0.409) 1.568 1.269 ( 5.374 0.000 -2.339) 5.861 1.269 ( 2.182 0.000 -0.770) 2.314 1.358 ( -1.965 -0.000 -3.186) 3.743 1.400 ( -3.006 -0.000 -2.693) 4.036 1.421 ( -0.108 -0.000 -3.930) 3.932 1.673 ( 0.372 0.000 2.661) 2.687 1.750 ( 1.779 0.000 0.997) 2.040 1.759 ( -0.152 -0.000 1.237) 1.246 2.047 ( 0.744 0.000 0.347) 0.821 2.140 ( -0.115 -0.000 -4.082) 4.083 2.224 ( 6.137 0.000 -6.808) 9.166 2.229 ( 1.174 0.000 0.532) 1.289 2.506 ( -0.022 -0.000 -9.187) 9.187 2.546 ( -0.096 -0.000 -2.138) 2.140 2.953 ( -3.719 -0.000 0.237) 3.726 2.962 ( 0.866 0.000 0.915) 1.259 3.321 ( -0.776 -0.000 3.029) 3.126 3.377 ( -1.022 -0.000 -2.979) 3.149 3.450 ( 6.279 0.000 2.368) 6.711 3.468 ( -1.436 -0.000 -0.417) 1.495 3.723 ( -3.076 -0.000 -6.018) 6.758 4.233 ( -14.510 -0.000 27.814) 31.372 10.558 ( 0.201 0.000 0.481) 0.522 10.580 ( -0.481 -0.000 -0.437) 0.650 10.873 ( 0.880 0.000 0.614) 1.073 10.944 ( -1.064 -0.000 1.592) 1.914 14.575 ( 0.816 0.000 -2.308) 2.448 14.585 ( -0.178 -0.000 1.754) 1.763 33.581 ( 0.720 0.000 6.931) 6.969 33.855 ( 10.428 0.000 -35.041) 36.560 ======================= Grid point 11 (7/93) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 11.051 2.430 8.808) 14.339 0.669 ( 11.301 -2.704 7.322) 13.735 0.832 ( -1.117 1.622 3.225) 3.778 0.986 ( 2.582 -4.530 5.103) 7.296 1.061 ( 7.508 -3.277 4.319) 9.261 1.198 ( 0.513 3.145 -1.494) 3.520 1.258 ( 0.331 1.489 -0.724) 1.688 1.300 ( -2.636 0.083 -3.947) 4.747 1.332 ( 2.065 -0.921 -1.898) 2.952 1.361 ( -1.316 0.898 -1.287) 2.049 1.420 ( 0.814 -2.637 -2.509) 3.730 1.701 ( -0.605 -1.315 2.077) 2.532 1.742 ( 0.632 1.061 0.388) 1.294 1.783 ( 1.790 -0.186 0.760) 1.953 2.037 ( 0.360 2.393 -0.355) 2.446 2.110 ( -1.482 0.046 -3.924) 4.195 2.242 ( 1.432 0.720 -0.176) 1.612 2.283 ( 7.197 1.063 -6.815) 9.969 2.441 ( -1.610 2.071 -0.076) 2.625 2.536 ( -1.889 -1.221 -4.087) 4.665 2.896 ( -2.961 0.858 -0.060) 3.084 2.984 ( -0.169 -0.718 0.808) 1.094 3.328 ( -0.328 -0.009 3.000) 3.018 3.348 ( -0.612 0.160 -3.651) 3.705 3.444 ( -1.763 -0.015 -0.659) 1.882 3.527 ( 4.383 3.534 0.453) 5.648 3.686 ( 0.763 -4.690 -5.201) 7.044 4.170 ( -13.984 -0.922 17.677) 22.559 10.565 ( 0.470 0.013 0.639) 0.793 10.576 ( -0.714 -0.612 -0.639) 1.137 10.888 ( 0.861 -0.022 0.802) 1.177 10.932 ( -0.899 0.361 0.214) 0.993 14.576 ( 1.049 -0.056 -2.785) 2.977 14.591 ( -0.302 0.037 2.354) 2.374 33.619 ( -0.759 0.051 8.551) 8.585 33.787 ( 5.849 4.341 -21.015) 22.242 ======================= Grid point 12 (8/93) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 8.428 0.208 7.634) 11.373 0.798 ( 1.439 0.947 3.239) 3.669 0.870 ( 8.357 0.058 -0.935) 8.409 0.953 ( -1.921 2.589 2.138) 3.868 1.135 ( -0.714 3.222 -2.647) 4.231 1.189 ( -0.233 3.352 0.881) 3.474 1.237 ( -0.965 -0.103 -2.021) 2.242 1.318 ( 0.235 0.735 0.688) 1.034 1.336 ( -2.253 -2.349 -1.018) 3.411 1.402 ( 6.534 -6.071 4.444) 9.964 1.475 ( 1.624 -4.328 -1.846) 4.977 1.688 ( -2.086 0.100 0.197) 2.098 1.748 ( -0.605 -0.192 -0.939) 1.133 1.816 ( 2.367 1.078 1.141) 2.840 2.001 ( 0.451 2.860 -0.057) 2.896 2.076 ( -0.705 -0.595 -2.266) 2.447 2.259 ( 3.461 0.590 -1.107) 3.682 2.306 ( 3.363 2.176 -3.605) 5.389 2.389 ( -3.191 2.698 0.207) 4.184 2.501 ( -2.625 -1.147 -3.014) 4.158 2.854 ( -2.566 -0.408 -1.248) 2.882 2.994 ( 1.059 0.451 1.414) 1.823 3.325 ( 0.203 -0.032 -2.657) 2.665 3.347 ( 0.112 -0.667 2.102) 2.208 3.415 ( -1.937 0.119 -0.907) 2.142 3.477 ( -1.559 3.274 -1.903) 4.096 3.821 ( 8.590 -6.119 -2.620) 10.867 4.062 ( -12.874 0.622 11.768) 17.453 10.569 ( -0.510 -0.274 -0.676) 0.890 10.577 ( 0.733 -0.090 0.689) 1.010 10.901 ( 0.434 0.008 0.738) 0.856 10.915 ( -0.917 0.227 -0.350) 1.008 14.578 ( 1.084 -0.199 -2.792) 3.002 14.597 ( -0.383 0.204 2.514) 2.551 33.632 ( -2.978 0.449 8.276) 8.807 33.714 ( 2.886 3.063 -13.007) 13.671 ======================= Grid point 13 (9/93) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -1.703 0.879 2.124) 2.861 0.822 ( 0.227 3.892 0.013) 3.899 0.870 ( 6.018 3.930 4.000) 8.225 0.979 ( 4.786 2.870 -1.806) 5.865 1.104 ( 1.476 0.047 -1.203) 1.904 1.133 ( 0.138 2.393 0.825) 2.535 1.226 ( -0.899 -1.038 -0.306) 1.407 1.313 ( 0.911 1.077 1.826) 2.307 1.327 ( -3.294 -2.443 -0.922) 4.203 1.502 ( 1.735 -1.279 -1.505) 2.628 1.551 ( -1.141 -2.641 -0.349) 2.897 1.655 ( -3.791 -0.087 -1.639) 4.131 1.712 ( -1.659 1.541 -0.421) 2.303 1.787 ( -1.169 2.146 -3.847) 4.558 2.024 ( 5.469 1.376 5.268) 7.717 2.091 ( 0.019 -1.678 1.102) 2.008 2.247 ( -3.936 3.054 -2.085) 5.401 2.308 ( -0.551 3.494 -1.860) 3.996 2.324 ( 4.032 -2.051 -0.805) 4.595 2.478 ( -3.075 -1.851 0.122) 3.591 2.832 ( -1.725 -1.519 -1.745) 2.886 3.021 ( 3.101 0.653 2.137) 3.822 3.321 ( 0.329 -0.250 -1.699) 1.748 3.360 ( -1.123 -0.240 1.224) 1.678 3.401 ( 0.083 -1.305 -1.089) 1.701 3.416 ( -1.693 1.158 -1.055) 2.307 3.905 ( -7.686 2.014 7.749) 11.099 4.048 ( 8.098 -6.151 -3.051) 10.617 10.562 ( -0.330 -0.107 -0.719) 0.799 10.595 ( 1.244 -0.093 0.810) 1.487 10.893 ( -1.084 0.179 -0.571) 1.238 10.913 ( 0.075 -0.158 0.558) 0.585 14.581 ( 0.856 -0.181 -2.421) 2.574 14.599 ( -0.359 0.474 2.126) 2.207 33.610 ( -4.331 0.287 5.744) 7.200 33.662 ( 0.220 1.354 -6.354) 6.501 ======================= Grid point 14 (10/93) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -5.992 6.405 -0.100) 8.771 0.741 ( 0.088 8.217 -1.390) 8.334 0.900 ( 4.211 4.692 0.444) 6.320 0.994 ( 3.767 -0.010 1.208) 3.956 1.137 ( 2.832 0.554 -0.535) 2.935 1.165 ( 1.780 -2.056 0.908) 2.867 1.233 ( -1.283 -1.153 1.267) 2.140 1.301 ( -3.747 -1.746 1.357) 4.351 1.337 ( 1.802 0.335 1.326) 2.262 1.408 ( -5.532 9.345 -5.237) 12.056 1.532 ( 0.830 1.863 -0.110) 2.043 1.614 ( -2.585 -4.234 -3.971) 6.354 1.684 ( -2.696 -0.170 -0.341) 2.723 1.730 ( -2.325 0.062 -4.723) 5.265 2.076 ( 2.180 4.337 2.055) 5.271 2.109 ( -2.148 -1.181 2.088) 3.220 2.192 ( 1.429 -0.779 4.639) 4.917 2.248 ( -1.845 1.732 -1.308) 2.848 2.398 ( 2.310 -1.652 -2.231) 3.611 2.469 ( -3.644 -2.828 2.584) 5.287 2.833 ( -0.792 -2.257 -1.508) 2.827 3.070 ( 3.914 0.843 2.119) 4.529 3.321 ( 0.091 -0.108 -0.958) 0.968 3.354 ( -1.033 -0.812 1.248) 1.812 3.387 ( -1.159 -0.573 -0.399) 1.353 3.421 ( -0.443 -1.143 -2.135) 2.462 3.819 ( -4.763 1.568 6.093) 7.891 4.240 ( 10.971 -5.584 -4.915) 13.255 10.557 ( -0.111 -0.019 -0.555) 0.567 10.619 ( 1.637 -0.125 0.779) 1.817 10.875 ( -1.009 0.047 -0.561) 1.156 10.917 ( -0.233 -0.222 0.190) 0.374 14.582 ( 0.496 -0.043 -1.751) 1.820 14.595 ( -0.191 0.680 1.355) 1.528 33.573 ( -6.036 -0.731 5.832) 8.425 33.618 ( -1.344 0.870 -3.479) 3.830 ======================= Grid point 15 (11/93) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -5.641 8.797 -1.868) 10.616 0.590 ( 0.294 13.513 0.504) 13.526 0.920 ( 4.512 5.016 -1.029) 6.824 1.021 ( -3.724 11.057 -5.858) 13.055 1.046 ( -0.563 -0.304 1.095) 1.268 1.163 ( -0.067 0.653 0.735) 0.985 1.214 ( -2.954 0.029 0.889) 3.085 1.302 ( 1.523 1.680 0.643) 2.357 1.307 ( -0.652 -2.699 1.079) 2.979 1.376 ( 1.382 -1.999 1.716) 2.975 1.522 ( 0.993 1.547 1.946) 2.677 1.636 ( 0.304 -3.214 -5.025) 5.973 1.646 ( -3.221 -1.363 -0.358) 3.516 1.685 ( -2.339 -1.504 -3.332) 4.340 2.048 ( 0.698 2.023 0.714) 2.256 2.082 ( -4.086 -0.606 0.615) 4.176 2.214 ( -1.423 0.503 0.795) 1.706 2.277 ( 3.449 -0.383 6.189) 7.096 2.378 ( -2.159 2.053 -1.968) 3.570 2.485 ( -2.630 -3.541 0.766) 4.477 2.857 ( 0.128 -2.896 -0.871) 3.026 3.109 ( 2.783 1.186 1.469) 3.363 3.318 ( 0.135 0.152 -0.342) 0.398 3.369 ( -0.507 -1.866 0.751) 2.074 3.387 ( -1.005 -0.198 -0.592) 1.184 3.400 ( -1.378 -1.088 -1.640) 2.403 3.804 ( 0.085 0.281 3.198) 3.211 4.418 ( 9.573 -4.543 -4.690) 11.588 10.555 ( -0.014 0.003 -0.291) 0.292 10.647 ( 1.829 -0.213 0.664) 1.958 10.862 ( -0.598 -0.006 -0.325) 0.681 10.914 ( -0.494 -0.206 -0.372) 0.652 14.580 ( 0.209 0.035 -0.933) 0.956 14.590 ( 0.046 0.691 0.542) 0.880 33.520 ( -9.012 -0.862 7.603) 11.823 33.575 ( -0.721 1.194 -2.987) 3.297 ======================= Grid point 16 (12/93) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 0.000 10.820 0.000) 10.820 0.412 ( 0.000 15.023 0.000) 15.023 0.642 ( 0.000 23.367 0.000) 23.367 1.026 ( -0.000 -1.716 -0.000) 1.716 1.057 ( -0.000 -2.056 -0.000) 2.056 1.145 ( 0.000 0.905 0.000) 0.905 1.186 ( 0.000 1.282 0.000) 1.282 1.294 ( 0.000 1.445 0.000) 1.445 1.342 ( -0.000 -2.741 -0.000) 2.741 1.416 ( -0.000 -1.263 -0.000) 1.263 1.520 ( 0.000 1.604 0.000) 1.604 1.649 ( -0.000 -1.377 -0.000) 1.377 1.656 ( -0.000 -3.580 -0.000) 3.580 1.702 ( -0.000 -2.891 -0.000) 2.891 2.042 ( 0.000 0.464 0.000) 0.464 2.058 ( -0.000 -1.322 -0.000) 1.322 2.189 ( 0.000 1.744 0.000) 1.744 2.307 ( 0.000 2.286 0.000) 2.286 2.318 ( 0.000 2.135 0.000) 2.135 2.506 ( -0.000 -2.703 -0.000) 2.703 2.897 ( -0.000 -2.915 -0.000) 2.915 3.121 ( 0.000 0.775 0.000) 0.775 3.317 ( 0.000 0.217 0.000) 0.217 3.357 ( 0.000 1.027 0.000) 1.027 3.393 ( -0.000 -1.352 -0.000) 1.352 3.418 ( -0.000 -2.558 -0.000) 2.558 3.813 ( 0.000 0.557 0.000) 0.557 4.541 ( -0.000 -4.198 -0.000) 4.198 10.554 ( 0.000 0.004 0.000) 0.004 10.671 ( -0.000 -0.620 -0.000) 0.620 10.857 ( -0.000 -0.006 -0.000) 0.006 10.908 ( 0.000 0.063 0.000) 0.063 14.579 ( 0.000 0.037 0.000) 0.037 14.584 ( 0.000 0.520 0.000) 0.520 33.454 ( 0.000 1.218 0.000) 1.218 33.546 ( 0.000 1.165 0.000) 1.165 ======================= Grid point 19 (13/93) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 6.059 0.000 6.034) 8.551 0.828 ( 10.766 0.000 6.820) 12.745 0.880 ( 4.150 0.000 4.708) 6.276 0.973 ( -2.005 -0.000 1.877) 2.747 1.188 ( 9.483 0.000 4.336) 10.427 1.224 ( 0.472 0.000 0.982) 1.089 1.229 ( -3.244 -0.000 -4.648) 5.668 1.283 ( -3.908 -0.000 -2.123) 4.448 1.300 ( 1.770 0.000 1.467) 2.299 1.360 ( 0.578 0.000 -4.714) 4.749 1.407 ( 2.357 0.000 -1.711) 2.912 1.697 ( -0.202 -0.000 1.216) 1.232 1.740 ( -1.102 -0.000 -1.025) 1.505 1.808 ( 2.068 0.000 1.769) 2.722 2.051 ( -0.451 -0.000 -0.239) 0.510 2.077 ( -1.213 -0.000 -3.359) 3.571 2.274 ( 1.504 0.000 2.407) 2.838 2.355 ( 7.615 0.000 -9.482) 12.161 2.420 ( -4.003 -0.000 2.284) 4.609 2.473 ( -2.427 -0.000 -4.699) 5.289 2.850 ( -3.524 -0.000 -1.611) 3.875 3.001 ( 1.562 0.000 1.852) 2.423 3.324 ( -0.202 -0.000 -4.134) 4.139 3.339 ( -0.466 -0.000 3.790) 3.819 3.413 ( -2.187 -0.000 -0.658) 2.284 3.564 ( -3.775 -0.000 -6.938) 7.898 3.688 ( 9.787 0.000 1.871) 9.965 4.068 ( -13.418 -0.000 14.899) 20.050 10.563 ( -0.273 -0.000 -0.636) 0.692 10.576 ( 0.791 0.000 0.710) 1.063 10.901 ( 0.547 0.000 0.894) 1.048 10.919 ( -1.314 -0.000 -0.333) 1.356 14.576 ( 1.248 0.000 -3.231) 3.463 14.600 ( -0.302 -0.000 2.685) 2.702 33.640 ( -2.675 -0.000 8.902) 9.295 33.767 ( 1.487 0.000 -16.366) 16.434 ======================= Grid point 20 (14/93) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 1.767 0.458 2.588) 3.167 0.922 ( 2.161 4.347 4.463) 6.594 0.953 ( 5.712 1.434 1.730) 6.138 1.009 ( 6.684 -0.369 1.910) 6.962 1.149 ( -1.673 3.107 -2.291) 4.207 1.202 ( -0.894 -0.225 -2.131) 2.322 1.250 ( -2.478 -2.321 -2.611) 4.283 1.258 ( 0.220 3.900 0.930) 4.015 1.334 ( 1.045 -1.119 3.452) 3.777 1.393 ( -1.029 -5.993 -1.657) 6.303 1.456 ( 5.647 -0.532 -0.079) 5.672 1.684 ( -1.089 1.545 0.581) 1.978 1.726 ( -1.223 -0.635 -1.040) 1.726 1.840 ( 0.249 0.252 1.034) 1.093 2.040 ( -0.320 -0.066 -1.589) 1.622 2.059 ( 1.533 0.192 1.142) 1.921 2.292 ( -0.295 -0.164 1.656) 1.690 2.340 ( -1.134 3.121 -3.535) 4.850 2.404 ( 1.898 0.914 -3.851) 4.389 2.435 ( -1.067 -0.182 -2.688) 2.898 2.802 ( -2.807 -0.602 -2.348) 3.709 3.037 ( 3.061 0.419 2.297) 3.849 3.310 ( 0.491 -0.494 -3.956) 4.016 3.351 ( -0.718 -0.217 3.598) 3.675 3.384 ( -1.982 -0.148 -0.244) 2.003 3.471 ( -2.717 2.351 -4.568) 5.812 3.858 ( 9.318 -5.030 0.451) 10.598 3.955 ( -12.768 0.237 10.584) 16.586 10.559 ( -0.106 -0.094 -0.620) 0.636 10.592 ( 1.023 -0.088 0.696) 1.241 10.898 ( -1.394 0.147 -0.551) 1.506 10.910 ( 0.109 -0.066 0.781) 0.791 14.578 ( 1.166 -0.069 -2.887) 3.114 14.608 ( -0.203 0.174 2.464) 2.479 33.629 ( -4.393 0.633 7.547) 8.755 33.700 ( -0.290 1.085 -10.843) 10.901 ======================= Grid point 21 (15/93) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -1.212 2.803 0.240) 3.063 0.878 ( -0.064 3.868 0.049) 3.869 1.021 ( 3.901 2.316 3.944) 6.011 1.073 ( 5.572 1.635 -1.775) 6.072 1.108 ( 0.095 0.733 -0.238) 0.776 1.191 ( 0.258 4.267 -0.724) 4.336 1.211 ( 1.639 -0.395 0.810) 1.870 1.247 ( -2.169 -1.744 -0.137) 2.786 1.354 ( 0.868 0.634 0.601) 1.232 1.453 ( -0.183 -5.543 -1.177) 5.669 1.508 ( -0.084 -0.545 -0.635) 0.841 1.639 ( -2.128 2.442 -0.237) 3.248 1.702 ( -1.890 0.781 -0.592) 2.129 1.782 ( -2.899 4.179 -2.720) 5.767 2.055 ( -0.897 -2.976 -0.176) 3.114 2.127 ( 4.208 -0.859 6.593) 7.869 2.251 ( -1.163 4.226 -3.145) 5.395 2.307 ( -1.887 -2.112 1.816) 3.365 2.358 ( 1.411 4.836 -5.425) 7.403 2.430 ( -0.326 -1.013 -0.921) 1.408 2.779 ( -1.568 -1.692 -1.931) 3.008 3.089 ( 4.330 0.750 2.394) 5.004 3.310 ( 0.368 -0.769 -2.524) 2.664 3.342 ( -2.033 0.300 1.528) 2.561 3.383 ( 0.008 -1.388 -0.095) 1.391 3.404 ( -1.530 1.272 -1.832) 2.705 3.841 ( -9.709 0.228 7.223) 12.103 4.055 ( 8.125 -7.423 -1.262) 11.078 10.557 ( 0.002 -0.022 -0.512) 0.513 10.611 ( 1.117 -0.313 0.608) 1.310 10.876 ( -1.207 0.074 -0.542) 1.325 10.914 ( -0.152 -0.036 0.547) 0.569 14.580 ( 0.813 -0.061 -2.102) 2.255 14.612 ( -0.084 0.467 1.763) 1.826 33.585 ( -4.588 1.126 4.704) 6.667 33.642 ( -1.028 0.687 -5.485) 5.623 ======================= Grid point 22 (16/93) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -3.079 6.494 -0.248) 7.191 0.838 ( 1.774 4.298 -1.212) 4.805 1.022 ( -0.042 1.897 -1.023) 2.156 1.043 ( 1.825 6.103 2.754) 6.940 1.171 ( 3.595 -2.577 1.520) 4.677 1.177 ( 1.707 0.388 -0.279) 1.773 1.217 ( -0.618 0.348 -1.554) 1.708 1.262 ( -0.638 -0.809 3.615) 3.759 1.350 ( -0.362 0.242 -1.277) 1.349 1.456 ( -1.443 5.767 -1.114) 6.049 1.518 ( 0.216 -4.619 -1.771) 4.952 1.573 ( -0.110 3.119 -0.417) 3.149 1.648 ( -3.464 2.209 0.528) 4.142 1.684 ( -2.436 1.477 -4.294) 5.153 2.062 ( -2.177 -1.111 -0.382) 2.474 2.173 ( 0.952 4.919 1.870) 5.348 2.219 ( -2.018 0.392 3.971) 4.471 2.267 ( 4.290 1.302 -1.567) 4.749 2.364 ( -1.092 -3.821 -0.831) 4.060 2.427 ( -0.596 0.123 -0.759) 0.973 2.785 ( -0.660 -2.428 -1.007) 2.710 3.138 ( 3.183 1.165 1.497) 3.705 3.312 ( -0.388 -0.872 -0.925) 1.329 3.330 ( -0.504 -0.287 1.117) 1.259 3.379 ( -0.489 0.128 0.143) 0.525 3.390 ( -0.839 -0.713 -1.956) 2.245 3.785 ( -3.915 -1.528 3.720) 5.613 4.242 ( 5.565 -8.106 -1.465) 9.941 10.555 ( 0.030 0.024 -0.293) 0.296 10.633 ( 0.913 -0.623 0.409) 1.179 10.861 ( -0.679 -0.007 -0.317) 0.749 10.913 ( -0.227 0.027 0.190) 0.298 14.580 ( 0.351 0.015 -1.081) 1.137 14.609 ( 0.017 0.711 0.824) 1.089 33.534 ( -3.670 1.256 3.185) 5.019 33.603 ( -0.683 0.759 -2.682) 2.870 ======================= Grid point 23 (17/93) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 0.000 8.764 0.000) 8.764 0.757 ( 0.000 10.029 0.000) 10.029 1.007 ( 0.000 1.630 0.000) 1.630 1.017 ( -0.000 -0.505 -0.000) 0.505 1.155 ( 0.000 12.179 0.000) 12.179 1.183 ( 0.000 1.581 0.000) 1.581 1.199 ( -0.000 -0.230 -0.000) 0.230 1.270 ( -0.000 -2.750 -0.000) 2.750 1.356 ( -0.000 -2.077 -0.000) 2.077 1.359 ( 0.000 5.137 0.000) 5.137 1.556 ( 0.000 1.227 0.000) 1.227 1.570 ( -0.000 -3.623 -0.000) 3.623 1.613 ( -0.000 -1.840 -0.000) 1.840 1.639 ( 0.000 0.715 0.000) 0.715 2.047 ( 0.000 0.135 0.000) 0.135 2.106 ( 0.000 5.151 0.000) 5.151 2.204 ( -0.000 -0.438 -0.000) 0.438 2.341 ( -0.000 -0.118 -0.000) 0.118 2.358 ( -0.000 -0.540 -0.000) 0.540 2.426 ( -0.000 -1.931 -0.000) 1.931 2.815 ( -0.000 -3.035 -0.000) 3.035 3.146 ( 0.000 1.209 0.000) 1.209 3.318 ( -0.000 -0.530 -0.000) 0.530 3.341 ( -0.000 -1.307 -0.000) 1.307 3.376 ( 0.000 0.241 0.000) 0.241 3.382 ( -0.000 -0.631 -0.000) 0.631 3.798 ( -0.000 -1.799 -0.000) 1.799 4.382 ( -0.000 -7.692 -0.000) 7.692 10.554 ( 0.000 0.022 0.000) 0.022 10.651 ( -0.000 -0.847 -0.000) 0.847 10.856 ( -0.000 -0.028 -0.000) 0.028 10.911 ( 0.000 0.099 0.000) 0.099 14.580 ( 0.000 0.045 0.000) 0.045 14.602 ( 0.000 0.775 0.000) 0.775 33.494 ( 0.000 1.695 0.000) 1.695 33.579 ( 0.000 1.137 0.000) 1.137 ======================= Grid point 28 (18/93) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 1.122 0.000 0.141) 1.131 0.933 ( -1.520 -0.000 0.999) 1.818 1.045 ( -0.090 -0.000 0.119) 0.149 1.087 ( 6.376 0.000 -1.652) 6.586 1.138 ( -1.975 -0.000 -1.219) 2.321 1.202 ( 0.073 0.000 -1.313) 1.315 1.220 ( 1.785 0.000 1.259) 2.184 1.301 ( 1.633 0.000 -3.612) 3.964 1.314 ( -0.181 -0.000 3.034) 3.039 1.378 ( 1.875 0.000 5.962) 6.250 1.501 ( 1.996 0.000 -1.844) 2.717 1.686 ( -1.985 -0.000 0.503) 2.048 1.692 ( -1.711 -0.000 -1.015) 1.989 1.846 ( -0.785 -0.000 0.959) 1.239 2.010 ( -1.273 -0.000 -2.891) 3.159 2.107 ( 3.407 0.000 4.041) 5.285 2.257 ( -3.967 -0.000 1.461) 4.228 2.332 ( -1.036 -0.000 -4.744) 4.856 2.398 ( 1.190 0.000 0.013) 1.190 2.459 ( 2.334 0.000 -4.995) 5.514 2.754 ( -1.745 -0.000 -2.266) 2.860 3.103 ( 4.826 0.000 2.560) 5.463 3.294 ( 0.518 0.000 -3.392) 3.432 3.355 ( -1.075 -0.000 3.114) 3.295 3.360 ( -1.635 -0.000 0.638) 1.755 3.432 ( -2.228 -0.000 -4.297) 4.840 3.838 ( -11.237 -0.000 6.692) 13.079 3.938 ( 7.023 0.000 1.608) 7.205 10.556 ( 0.083 0.000 -0.460) 0.467 10.607 ( 0.929 0.000 0.530) 1.069 10.877 ( -1.328 -0.000 -0.551) 1.438 10.914 ( -0.110 -0.000 0.656) 0.665 14.579 ( 0.953 0.000 -2.242) 2.436 14.618 ( -0.018 -0.000 1.902) 1.903 33.606 ( -4.568 -0.000 5.754) 7.347 33.650 ( -1.388 -0.000 -7.412) 7.541 ======================= Grid point 29 (19/93) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -0.826 2.234 -0.966) 2.571 0.909 ( -0.881 1.739 0.239) 1.964 1.044 ( 0.572 0.368 -0.890) 1.120 1.095 ( -0.320 -0.291 -0.108) 0.446 1.158 ( 2.978 -1.605 -1.704) 3.788 1.199 ( -0.543 -0.124 0.127) 0.571 1.218 ( -0.752 0.285 -1.160) 1.412 1.296 ( 1.751 4.171 2.691) 5.263 1.361 ( 2.073 0.104 0.817) 2.230 1.429 ( 1.714 -1.448 2.293) 3.208 1.502 ( 0.099 0.089 -1.260) 1.267 1.634 ( -2.493 1.870 -0.367) 3.137 1.679 ( -1.505 -0.607 -0.548) 1.713 1.805 ( -1.452 4.338 -0.486) 4.600 2.002 ( -0.913 -2.285 -1.232) 2.752 2.163 ( -0.494 -1.456 4.902) 5.138 2.248 ( 0.868 -1.723 -1.244) 2.296 2.298 ( 0.596 1.623 -0.108) 1.732 2.414 ( 0.245 2.723 -2.755) 3.882 2.419 ( -0.018 1.323 -2.178) 2.549 2.740 ( -0.420 -0.836 -1.159) 1.490 3.172 ( 4.690 1.190 1.801) 5.163 3.292 ( 0.006 -0.595 -1.481) 1.596 3.337 ( -1.030 0.695 1.309) 1.805 3.362 ( -0.903 -1.129 0.459) 1.517 3.390 ( -1.021 0.409 -2.119) 2.387 3.744 ( -7.176 -1.165 3.549) 8.090 4.050 ( 4.217 -4.975 0.297) 6.528 10.556 ( 0.080 0.023 -0.258) 0.272 10.620 ( 0.603 -0.287 0.306) 0.735 10.861 ( -0.775 0.000 -0.325) 0.840 10.914 ( -0.146 0.025 0.343) 0.374 14.581 ( 0.504 0.010 -1.187) 1.289 14.623 ( 0.040 0.291 0.994) 1.037 33.568 ( -2.854 1.069 2.580) 3.994 33.609 ( -1.064 -0.170 -3.080) 3.263 ======================= Grid point 30 (20/93) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 5.037 0.000) 5.037 0.881 ( 0.000 1.695 0.000) 1.695 1.028 ( 0.000 1.273 0.000) 1.273 1.113 ( 0.000 0.275 0.000) 0.275 1.195 ( 0.000 0.531 0.000) 0.531 1.199 ( 0.000 0.260 0.000) 0.260 1.221 ( -0.000 -2.968 -0.000) 2.968 1.237 ( 0.000 3.887 0.000) 3.887 1.365 ( 0.000 1.885 0.000) 1.885 1.471 ( -0.000 -2.136 -0.000) 2.136 1.494 ( 0.000 0.792 0.000) 0.792 1.590 ( 0.000 1.576 0.000) 1.576 1.666 ( 0.000 0.647 0.000) 0.647 1.710 ( 0.000 7.472 0.000) 7.472 2.024 ( -0.000 -2.353 -0.000) 2.353 2.185 ( -0.000 -1.259 -0.000) 1.259 2.281 ( 0.000 1.652 0.000) 1.652 2.298 ( -0.000 -0.946 -0.000) 0.946 2.323 ( 0.000 4.089 0.000) 4.089 2.422 ( -0.000 -0.107 -0.000) 0.107 2.750 ( -0.000 -1.668 -0.000) 1.668 3.187 ( 0.000 1.945 0.000) 1.945 3.294 ( -0.000 -0.695 -0.000) 0.695 3.334 ( 0.000 0.059 0.000) 0.059 3.367 ( -0.000 -0.852 -0.000) 0.852 3.376 ( 0.000 0.058 0.000) 0.058 3.733 ( -0.000 -2.653 -0.000) 2.653 4.166 ( -0.000 -7.898 -0.000) 7.898 10.555 ( 0.000 0.047 0.000) 0.047 10.631 ( -0.000 -0.601 -0.000) 0.601 10.856 ( -0.000 -0.028 -0.000) 0.028 10.913 ( 0.000 0.074 0.000) 0.074 14.581 ( 0.000 0.046 0.000) 0.046 14.620 ( 0.000 0.562 0.000) 0.562 33.537 ( 0.000 1.519 0.000) 1.519 33.597 ( 0.000 0.108 0.000) 0.108 ======================= Grid point 38 (21/93) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -0.000 -0.000 -0.000) 0.000 0.917 ( 0.000 0.000 0.000) 0.000 1.067 ( 0.000 0.000 0.000) 0.000 1.074 ( -0.000 -0.000 -0.000) 0.000 1.141 ( -0.000 -0.000 -0.000) 0.000 1.196 ( -0.000 -0.000 -0.000) 0.000 1.215 ( -0.000 -0.000 -0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.392 ( -0.000 -0.000 -0.000) 0.000 1.437 ( -0.000 -0.000 -0.000) 0.000 1.500 ( -0.000 -0.000 -0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.656 ( -0.000 -0.000 -0.000) 0.000 1.828 ( -0.000 -0.000 -0.000) 0.000 1.975 ( -0.000 -0.000 -0.000) 0.000 2.150 ( -0.000 -0.000 -0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.317 ( -0.000 -0.000 -0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.435 ( -0.000 -0.000 -0.000) 0.000 2.732 ( -0.000 -0.000 -0.000) 0.000 3.228 ( -0.000 -0.000 -0.000) 0.000 3.285 ( -0.000 -0.000 -0.000) 0.000 3.335 ( -0.000 -0.000 -0.000) 0.000 3.345 ( -0.000 -0.000 -0.000) 0.000 3.378 ( -0.000 -0.000 -0.000) 0.000 3.692 ( -0.000 -0.000 -0.000) 0.000 4.044 ( -0.000 -0.000 -0.000) 0.000 10.556 ( -0.000 -0.000 -0.000) 0.000 10.623 ( -0.000 -0.000 -0.000) 0.000 10.855 ( -0.000 -0.000 -0.000) 0.000 10.914 ( -0.000 -0.000 -0.000) 0.000 14.582 ( -0.000 -0.000 -0.000) 0.000 14.628 ( -0.000 -0.000 -0.000) 0.000 33.563 ( -0.000 -0.000 -0.000) 0.000 33.592 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 67 (22/93) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 1.124 0.000 12.301) 12.352 0.306 ( 2.030 0.000 13.506) 13.657 0.578 ( 7.123 0.000 25.115) 26.105 0.969 ( 9.766 0.000 -5.507) 11.212 1.083 ( 0.031 0.000 -4.957) 4.957 1.128 ( -7.985 -0.000 1.818) 8.189 1.166 ( 1.126 0.000 0.790) 1.375 1.271 ( 0.293 0.000 -0.792) 0.845 1.361 ( -1.847 -0.000 -2.968) 3.496 1.384 ( -0.563 -0.000 -2.463) 2.527 1.431 ( -1.692 -0.000 -2.290) 2.848 1.675 ( 0.738 0.000 0.334) 0.810 1.713 ( 1.666 0.000 0.446) 1.725 1.816 ( -1.233 -0.000 4.493) 4.660 1.991 ( -0.087 -0.000 -3.658) 3.659 2.065 ( -3.392 -0.000 -3.527) 4.893 2.138 ( -2.221 -0.000 -2.865) 3.625 2.165 ( -2.566 -0.000 -5.170) 5.772 2.334 ( -0.892 -0.000 3.643) 3.751 2.534 ( -1.049 -0.000 -1.019) 1.462 2.965 ( 0.096 0.000 1.923) 1.926 3.025 ( -0.140 -0.000 1.269) 1.277 3.348 ( 1.260 0.000 0.748) 1.465 3.406 ( -2.710 -0.000 -0.167) 2.715 3.439 ( -1.764 -0.000 -0.478) 1.828 3.458 ( 0.641 0.000 -2.164) 2.257 3.880 ( -8.286 -0.000 6.770) 10.700 4.370 ( 33.556 0.000 -4.285) 33.828 10.557 ( 0.302 0.000 0.308) 0.431 10.586 ( -0.278 -0.000 -0.292) 0.403 10.866 ( 0.224 0.000 0.778) 0.809 10.942 ( 2.928 0.000 -0.826) 3.043 14.579 ( -1.737 -0.000 0.228) 1.751 14.581 ( 1.407 0.000 0.179) 1.419 33.557 ( 5.913 0.000 2.435) 6.395 33.779 ( -45.041 -0.000 -2.209) 45.095 ======================= Grid point 68 (23/93) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 6.666 -0.773 9.428) 11.573 0.467 ( 8.135 -3.782 9.495) 13.063 0.858 ( 8.555 -7.502 17.251) 20.666 1.026 ( -4.591 1.184 -1.435) 4.954 1.039 ( 2.950 1.223 -3.754) 4.928 1.084 ( 3.642 -1.273 -2.730) 4.727 1.192 ( 1.736 -0.187 0.996) 2.010 1.264 ( 0.496 1.416 -0.715) 1.662 1.312 ( -2.743 -0.357 -4.630) 5.393 1.367 ( -0.230 0.424 0.122) 0.497 1.420 ( -1.190 -2.088 -1.404) 2.784 1.696 ( 0.964 -1.731 -1.751) 2.644 1.719 ( 1.844 1.738 0.964) 2.711 1.806 ( -1.856 0.579 2.607) 3.252 1.992 ( 1.129 1.352 -2.591) 3.133 2.049 ( 1.949 -0.977 -3.339) 3.988 2.114 ( -2.622 -1.135 -6.630) 7.220 2.164 ( 5.428 -0.358 -1.501) 5.644 2.384 ( 3.604 -0.909 4.106) 5.538 2.510 ( -0.824 0.659 -2.704) 2.902 2.962 ( -0.370 1.716 2.469) 3.029 3.026 ( -1.922 -1.296 0.076) 2.320 3.358 ( -2.055 1.051 -0.734) 2.422 3.372 ( -0.460 0.055 1.234) 1.318 3.425 ( 2.502 0.810 1.039) 2.828 3.451 ( 0.313 0.691 -1.478) 1.661 3.785 ( -9.906 -0.423 2.818) 10.307 4.543 ( 2.683 2.799 -5.333) 6.593 10.563 ( 0.294 -0.036 0.498) 0.579 10.589 ( -0.814 -1.267 -1.110) 1.871 10.876 ( 0.709 0.017 0.911) 1.155 10.948 ( 0.433 1.238 -1.201) 1.778 14.568 ( -0.685 -0.199 -0.383) 0.809 14.603 ( 1.498 -0.043 1.075) 1.844 33.422 ( -9.251 -0.273 2.247) 9.523 33.657 ( 5.855 -0.081 6.003) 8.387 ======================= Grid point 69 (24/93) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 7.588 -2.076 5.671) 9.697 0.646 ( 7.053 -2.784 5.566) 9.407 0.918 ( -5.037 1.257 2.709) 5.856 0.984 ( 0.046 0.404 -5.574) 5.588 1.078 ( 3.030 2.728 -3.682) 5.494 1.166 ( 1.856 -1.459 0.847) 2.508 1.230 ( 1.590 0.213 0.515) 1.685 1.249 ( 3.220 1.603 -2.475) 4.366 1.330 ( 1.350 -4.799 4.392) 6.644 1.373 ( 1.575 -2.675 3.750) 4.868 1.438 ( -0.478 -3.283 -0.930) 3.446 1.704 ( -0.542 -1.937 -4.503) 4.931 1.746 ( 1.168 0.451 1.437) 1.905 1.784 ( 0.149 1.273 1.535) 2.000 1.973 ( 0.351 1.184 -2.058) 2.400 2.057 ( -1.273 -0.147 -3.946) 4.149 2.079 ( 3.028 -0.234 -3.271) 4.463 2.238 ( 3.850 -1.131 0.772) 4.086 2.456 ( -1.840 0.900 -1.563) 2.577 2.474 ( 3.943 -0.218 1.106) 4.101 2.933 ( -2.120 1.885 2.131) 3.548 3.011 ( -1.734 -0.384 -0.446) 1.832 3.303 ( -2.257 1.070 -1.939) 3.162 3.377 ( 0.574 0.416 2.430) 2.531 3.434 ( -0.275 0.882 -1.150) 1.475 3.482 ( 4.027 -0.193 1.466) 4.290 3.683 ( -6.623 -1.165 -1.824) 6.968 4.443 ( -6.256 4.499 -0.584) 7.728 10.570 ( 0.278 -0.072 0.567) 0.635 10.583 ( -1.080 -0.698 -1.109) 1.698 10.891 ( 0.970 0.027 0.900) 1.324 10.928 ( -0.345 0.954 -0.816) 1.301 14.558 ( -0.928 -0.303 -0.624) 1.159 14.628 ( 1.089 -0.024 2.046) 2.318 33.409 ( 3.220 -0.844 -5.287) 6.247 33.751 ( 3.668 0.305 7.997) 8.803 ======================= Grid point 70 (25/93) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 7.236 -1.576 0.333) 7.413 0.769 ( 4.863 -0.861 3.933) 6.313 0.849 ( -4.240 1.275 0.517) 4.458 0.961 ( -0.844 0.109 -0.389) 0.935 1.049 ( 0.953 1.206 -3.288) 3.630 1.150 ( -0.834 2.244 -1.463) 2.805 1.216 ( -0.253 -0.041 -1.724) 1.743 1.275 ( 3.227 1.593 -0.423) 3.624 1.351 ( 0.203 -0.866 -0.750) 1.163 1.459 ( -0.493 -3.147 -1.575) 3.554 1.551 ( 3.023 -4.187 3.896) 6.468 1.700 ( -1.686 -2.268 -2.941) 4.079 1.728 ( -0.389 0.291 -1.663) 1.732 1.776 ( -0.411 3.427 -0.600) 3.503 1.953 ( 1.436 0.935 -0.434) 1.768 2.076 ( 1.897 -2.230 0.476) 2.967 2.140 ( 5.504 -2.703 0.069) 6.132 2.279 ( -0.781 -0.807 0.434) 1.204 2.376 ( -2.777 2.422 -3.084) 4.805 2.548 ( 2.056 -1.297 4.606) 5.208 2.888 ( -2.952 0.402 0.490) 3.019 2.996 ( 0.142 0.843 0.508) 0.994 3.266 ( -0.433 0.109 -2.496) 2.536 3.399 ( 0.993 -0.262 2.169) 2.400 3.412 ( -0.969 0.285 -0.805) 1.291 3.493 ( -3.260 0.896 2.738) 4.350 3.676 ( 6.033 -1.520 -6.629) 9.092 4.283 ( -8.213 5.463 1.293) 9.948 10.568 ( -0.888 -0.249 -0.881) 1.275 10.581 ( 0.409 -0.066 0.542) 0.682 10.904 ( 0.224 0.311 0.169) 0.419 10.912 ( 0.130 0.268 -0.177) 0.346 14.548 ( -0.530 -0.363 -1.047) 1.228 14.648 ( 0.134 0.079 2.774) 2.778 33.439 ( 4.074 -0.395 -6.757) 7.901 33.815 ( 0.644 -0.179 8.561) 8.587 ======================= Grid point 71 (26/93) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 2.104 3.477 -1.899) 4.486 0.759 ( -3.676 3.652 -1.346) 5.354 0.856 ( 4.517 -0.551 1.157) 4.696 0.934 ( -4.526 3.212 1.993) 5.897 1.041 ( 1.802 -1.440 -1.979) 3.040 1.139 ( 1.796 -1.844 1.290) 2.879 1.232 ( 0.965 -2.473 -1.343) 2.975 1.295 ( 2.396 0.891 0.610) 2.629 1.357 ( 0.041 -0.468 -2.175) 2.225 1.468 ( -1.345 0.154 -2.097) 2.496 1.544 ( -3.245 3.300 -1.271) 4.799 1.660 ( -5.689 -0.782 -6.143) 8.409 1.712 ( -0.480 1.675 -1.112) 2.067 1.743 ( 0.160 -1.738 1.006) 2.014 2.003 ( 4.712 -0.996 1.533) 5.055 2.122 ( 2.088 -0.114 1.446) 2.542 2.211 ( -0.701 -1.057 -4.610) 4.782 2.283 ( -0.485 -0.002 -0.754) 0.897 2.342 ( 0.595 -3.219 4.962) 5.944 2.599 ( -0.794 -1.532 5.446) 5.713 2.861 ( -1.961 -0.957 0.226) 2.194 3.002 ( 2.220 1.047 0.866) 2.603 3.265 ( 1.186 -0.645 -2.507) 2.848 3.398 ( -1.347 -1.075 -0.529) 1.803 3.415 ( -0.674 -0.386 -0.588) 0.974 3.457 ( -2.176 -0.152 3.886) 4.456 3.765 ( 11.373 0.828 -8.968) 14.507 4.116 ( -7.303 5.447 2.856) 9.548 10.557 ( -0.581 -0.108 -0.758) 0.962 10.592 ( 0.816 0.099 0.510) 0.967 10.891 ( -0.643 0.292 -0.600) 0.926 10.920 ( 0.408 -0.036 0.470) 0.623 14.545 ( 0.132 -0.302 -1.344) 1.384 14.654 ( -1.070 0.150 3.118) 3.300 33.459 ( 3.262 -0.116 -6.473) 7.250 33.863 ( -2.085 -2.789 8.871) 9.530 ======================= Grid point 72 (27/93) ======================= q-point: (-0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -2.944 9.379 3.424) 10.409 0.664 ( -5.961 4.718 -3.616) 8.419 0.794 ( -0.267 4.391 -2.400) 5.011 0.952 ( 5.226 -1.058 0.268) 5.339 1.092 ( -0.211 -1.899 -0.399) 1.952 1.177 ( -2.612 3.106 -0.503) 4.090 1.268 ( -0.462 -1.393 -0.810) 1.676 1.305 ( 0.138 0.347 -0.134) 0.397 1.350 ( -0.033 -0.732 -1.302) 1.494 1.367 ( -1.710 1.893 2.483) 3.560 1.496 ( -0.153 0.808 -1.251) 1.497 1.595 ( -2.180 -1.876 -6.337) 6.959 1.685 ( -2.477 -1.382 -2.011) 3.477 1.753 ( -2.084 -0.851 1.586) 2.754 2.052 ( 0.551 0.532 1.522) 1.704 2.171 ( 2.979 -0.633 -0.036) 3.045 2.206 ( -3.525 -4.122 -2.244) 5.869 2.256 ( 2.667 0.522 0.221) 2.727 2.426 ( -0.042 -2.105 3.253) 3.875 2.613 ( -3.438 -1.391 3.874) 5.363 2.862 ( -0.831 -1.578 0.609) 1.884 3.026 ( 3.260 1.571 0.160) 3.622 3.285 ( 1.804 -0.699 -1.241) 2.299 3.399 ( -1.069 -1.039 -2.367) 2.798 3.404 ( -1.343 -2.017 0.312) 2.443 3.456 ( -2.419 -0.706 2.541) 3.579 3.836 ( 10.635 5.003 -7.197) 13.782 4.015 ( 0.264 3.249 1.647) 3.653 10.550 ( -0.153 -0.065 -0.483) 0.511 10.603 ( 1.191 0.414 0.155) 1.270 10.877 ( -0.721 0.095 -0.334) 0.800 10.924 ( -0.184 -0.042 0.153) 0.242 14.547 ( 0.672 -0.173 -1.293) 1.468 14.646 ( -2.138 -0.025 3.080) 3.749 33.466 ( 2.641 0.350 -5.761) 6.347 33.928 ( -4.916 -7.714 9.550) 13.224 ======================= Grid point 73 (28/93) ======================= q-point: (-0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.454 ( -9.331 7.664 0.141) 12.075 0.480 ( -1.927 11.510 7.346) 13.790 0.793 ( 4.572 2.005 -1.944) 5.358 0.874 ( -11.963 12.816 0.241) 17.534 1.027 ( 4.176 -0.984 -0.835) 4.371 1.161 ( 0.236 -2.187 -0.832) 2.352 1.252 ( -2.390 -0.287 -1.786) 2.998 1.322 ( -3.041 -1.757 -0.504) 3.548 1.344 ( 0.892 -0.475 0.146) 1.021 1.423 ( 0.951 -2.815 1.349) 3.264 1.474 ( 1.925 2.632 -1.659) 3.659 1.596 ( 1.037 -2.794 -3.134) 4.324 1.670 ( -2.428 -2.731 -1.759) 4.056 1.745 ( -1.828 -0.805 3.972) 4.446 2.051 ( -1.135 -0.635 0.179) 1.313 2.162 ( -3.614 -2.300 -4.362) 6.113 2.205 ( -0.508 -0.264 1.624) 1.722 2.323 ( 1.175 0.978 1.092) 1.879 2.428 ( -2.154 -2.673 -0.352) 3.451 2.586 ( -4.905 -1.311 0.444) 5.096 2.887 ( 0.721 -1.892 0.958) 2.240 3.037 ( 3.084 2.566 -1.239) 4.199 3.320 ( 1.871 -1.257 1.672) 2.807 3.372 ( -2.075 -0.085 -2.808) 3.493 3.424 ( -1.412 -2.959 0.082) 3.279 3.445 ( -1.762 -0.864 1.750) 2.630 3.863 ( 7.754 5.536 1.164) 9.598 4.024 ( 9.517 6.451 -4.683) 12.414 10.550 ( 0.151 -0.034 -0.184) 0.241 10.611 ( 1.421 1.031 -0.477) 1.820 10.867 ( -0.605 0.002 0.068) 0.609 10.918 ( -0.606 0.016 -0.028) 0.607 14.554 ( 0.984 -0.068 -0.951) 1.370 14.630 ( -2.870 -0.474 2.587) 3.893 33.469 ( 2.902 0.753 -4.254) 5.205 34.029 ( -9.354 -15.069 8.838) 19.816 ======================= Grid point 74 (29/93) ======================= q-point: (-0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( -5.653 3.873 9.339) 11.583 0.352 ( -5.060 8.242 10.005) 13.915 0.554 ( -6.280 14.658 14.954) 21.862 0.873 ( 8.354 -0.212 -4.780) 9.627 1.077 ( 2.691 -0.774 -1.937) 3.404 1.166 ( -1.902 -0.849 -0.852) 2.250 1.210 ( -4.991 -1.019 -0.547) 5.123 1.282 ( -1.480 0.833 -0.691) 1.834 1.372 ( 0.022 -2.118 -1.485) 2.587 1.409 ( -1.287 1.160 -2.261) 2.848 1.470 ( -0.195 0.849 -2.601) 2.743 1.655 ( 3.243 -1.632 0.039) 3.631 1.675 ( -0.998 -1.962 0.279) 2.219 1.779 ( 0.464 -1.766 5.520) 5.814 2.033 ( -2.436 -0.570 -2.517) 3.549 2.121 ( -5.872 -3.233 -2.873) 7.293 2.205 ( 0.181 0.633 -1.146) 1.322 2.238 ( -3.887 4.005 -3.432) 6.552 2.416 ( -8.043 -2.419 -6.035) 10.342 2.546 ( -2.327 -1.151 -0.156) 2.601 2.936 ( 1.446 -1.738 1.742) 2.854 3.029 ( 1.830 2.478 -0.676) 3.154 3.342 ( -0.481 0.236 -0.424) 0.683 3.398 ( 1.831 -4.988 2.518) 5.880 3.431 ( -2.058 -0.848 1.010) 2.444 3.451 ( -0.818 -1.842 -0.661) 2.121 3.908 ( 1.169 1.143 8.740) 8.892 4.043 ( 23.578 15.381 -3.025) 28.314 10.553 ( 0.280 0.001 0.084) 0.293 10.604 ( 0.847 1.839 -1.067) 2.289 10.863 ( -0.266 -0.018 0.480) 0.549 10.914 ( 0.316 -0.082 0.545) 0.635 14.565 ( 1.181 -0.007 -0.468) 1.270 14.608 ( -3.220 -0.572 1.360) 3.542 33.492 ( 4.326 0.562 -1.428) 4.591 34.118 ( -21.606 -21.079 -2.515) 30.290 ======================= Grid point 76 (30/93) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 10.832 0.000 2.668) 11.156 0.602 ( 9.863 0.000 10.854) 14.666 0.962 ( -5.391 -0.000 1.361) 5.560 0.981 ( 4.506 0.000 -2.864) 5.339 1.062 ( 5.403 0.000 15.082) 16.020 1.160 ( 7.535 0.000 -6.353) 9.855 1.211 ( 0.965 0.000 1.709) 1.962 1.247 ( -2.874 -0.000 -4.919) 5.697 1.289 ( 1.112 0.000 1.376) 1.769 1.373 ( -2.376 -0.000 -1.220) 2.671 1.374 ( 0.546 0.000 0.470) 0.720 1.664 ( 0.228 0.000 -6.551) 6.555 1.773 ( 2.890 0.000 3.204) 4.315 1.784 ( -2.475 -0.000 0.592) 2.545 2.035 ( 1.731 0.000 -1.806) 2.501 2.042 ( 1.894 0.000 -7.810) 8.036 2.064 ( 1.437 0.000 -2.414) 2.809 2.226 ( 4.633 0.000 -0.474) 4.658 2.453 ( 3.957 0.000 3.389) 5.210 2.479 ( -2.089 -0.000 -3.790) 4.328 2.973 ( -4.801 -0.000 1.094) 4.924 2.993 ( 0.824 0.000 1.926) 2.095 3.321 ( -2.870 -0.000 -1.768) 3.371 3.387 ( 0.470 0.000 2.340) 2.387 3.440 ( -0.510 -0.000 -1.751) 1.824 3.486 ( 5.351 0.000 0.923) 5.430 3.656 ( -9.525 -0.000 -0.749) 9.554 4.504 ( -7.688 -0.000 -0.295) 7.693 10.569 ( -0.635 -0.000 -0.549) 0.839 10.570 ( 0.375 0.000 0.563) 0.676 10.891 ( 0.954 0.000 0.947) 1.344 10.945 ( -0.910 -0.000 -1.302) 1.588 14.553 ( -0.983 -0.000 -0.431) 1.074 14.628 ( 1.206 0.000 2.056) 2.384 33.399 ( 5.162 0.000 -6.958) 8.664 33.758 ( 3.838 0.000 9.102) 9.878 ======================= Grid point 77 (31/93) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 9.893 1.376 -0.064) 9.988 0.766 ( 8.077 0.341 8.333) 11.610 0.897 ( -2.219 2.771 1.512) 3.858 0.977 ( 1.930 0.642 -5.520) 5.883 1.134 ( 0.372 3.964 -3.048) 5.014 1.173 ( -0.578 1.109 -1.649) 2.069 1.238 ( 0.110 -2.821 -1.166) 3.054 1.280 ( 1.113 -0.015 1.081) 1.552 1.342 ( 3.092 -0.225 2.549) 4.013 1.350 ( 0.585 -4.235 2.058) 4.744 1.405 ( 1.695 -3.216 4.512) 5.794 1.654 ( 1.762 -0.736 -6.019) 6.314 1.750 ( -1.763 0.614 -0.333) 1.896 1.828 ( 2.671 0.198 3.206) 4.177 2.012 ( 2.046 1.829 -3.543) 4.482 2.026 ( -0.285 0.561 -1.924) 2.025 2.111 ( 5.094 -0.745 -3.849) 6.428 2.278 ( 2.588 0.192 1.077) 2.810 2.420 ( -2.965 0.759 -4.481) 5.426 2.507 ( 0.483 -1.315 3.656) 3.916 2.902 ( -5.580 0.492 0.427) 5.618 3.013 ( 1.006 0.307 1.639) 1.947 3.276 ( -1.934 0.381 -2.327) 3.050 3.403 ( 0.414 0.413 2.975) 3.032 3.424 ( -0.989 0.183 -1.001) 1.419 3.520 ( -3.352 1.694 -0.634) 3.809 3.606 ( 4.852 -3.286 -2.681) 6.444 4.376 ( -10.302 1.689 1.490) 10.545 10.560 ( -0.608 -0.273 -0.642) 0.925 10.579 ( 0.539 -0.073 0.558) 0.779 10.907 ( 0.834 0.029 0.847) 1.189 10.923 ( -1.032 0.380 -0.994) 1.482 14.541 ( -0.630 -0.165 -0.733) 0.981 14.650 ( 0.430 0.074 2.795) 2.828 33.439 ( 6.361 0.221 -9.454) 11.397 33.826 ( 0.047 0.508 10.018) 10.031 ======================= Grid point 78 (32/93) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 4.364 1.429 -2.468) 5.214 0.831 ( 0.834 1.161 -1.138) 1.827 0.907 ( 8.950 3.214 6.113) 11.305 0.970 ( 0.244 1.825 0.432) 1.892 1.073 ( 0.976 2.585 -3.006) 4.083 1.150 ( -0.428 -0.136 -2.947) 2.981 1.224 ( -1.196 2.180 0.715) 2.587 1.287 ( -2.393 -3.574 -2.662) 5.058 1.331 ( 1.541 1.806 0.016) 2.374 1.413 ( 0.741 -2.856 -1.074) 3.140 1.534 ( 0.325 -3.755 2.895) 4.753 1.658 ( 1.099 0.605 -2.784) 3.054 1.724 ( -0.615 0.397 -0.606) 0.950 1.820 ( -0.926 4.231 -0.249) 4.338 2.017 ( 4.559 1.329 -1.860) 5.100 2.067 ( 2.565 -3.431 2.806) 5.121 2.179 ( 5.172 -2.096 -0.933) 5.658 2.259 ( -2.525 2.549 -2.460) 4.350 2.365 ( -1.022 1.231 -1.258) 2.035 2.537 ( -2.711 -2.696 4.414) 5.840 2.838 ( -4.080 -0.674 -0.009) 4.135 3.030 ( 1.982 0.930 1.405) 2.602 3.250 ( 0.012 -0.359 -2.587) 2.612 3.394 ( -1.597 0.631 -1.006) 1.990 3.412 ( -0.572 0.318 1.359) 1.508 3.459 ( -3.196 -0.099 1.251) 3.434 3.735 ( 10.477 -2.614 -4.804) 11.819 4.217 ( -11.107 2.377 2.078) 11.547 10.553 ( -0.394 -0.140 -0.608) 0.738 10.591 ( 0.789 -0.109 0.460) 0.920 10.900 ( -1.026 0.348 -0.729) 1.306 10.920 ( 0.402 0.002 0.607) 0.728 14.536 ( 0.148 -0.277 -1.079) 1.124 14.661 ( -0.586 0.280 2.997) 3.066 33.464 ( 4.734 0.487 -8.113) 9.406 33.839 ( -3.809 0.370 9.285) 10.043 ======================= Grid point 79 (33/93) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -1.037 2.456 -2.615) 3.734 0.829 ( 0.443 5.621 0.278) 5.645 0.924 ( 3.167 3.002 -2.901) 5.240 1.015 ( 4.954 2.252 6.913) 8.798 1.046 ( 0.794 2.381 -3.615) 4.400 1.148 ( 1.774 -1.147 1.155) 2.408 1.217 ( 1.541 -0.929 -0.482) 1.862 1.293 ( -1.915 -3.307 -1.911) 4.272 1.334 ( 0.745 0.312 -0.458) 0.929 1.450 ( 1.109 -1.505 -2.143) 2.844 1.522 ( -3.211 0.702 -2.198) 3.954 1.601 ( -2.842 4.855 -2.017) 5.976 1.711 ( -1.193 0.829 -1.153) 1.855 1.741 ( -2.292 2.487 1.075) 3.548 2.082 ( 6.791 0.323 -0.962) 6.866 2.130 ( -1.673 -2.603 -1.059) 3.271 2.161 ( -0.117 2.867 -2.108) 3.560 2.297 ( 2.508 -0.790 -1.058) 2.834 2.338 ( -0.238 -1.807 5.284) 5.590 2.548 ( -5.086 -3.246 4.376) 7.454 2.818 ( -2.029 -1.770 0.696) 2.781 3.056 ( 3.326 0.970 0.565) 3.511 3.260 ( 1.536 -1.081 -2.259) 2.938 3.365 ( -1.477 -0.149 -0.600) 1.601 3.395 ( -1.170 0.055 -0.841) 1.441 3.445 ( -2.110 -0.381 3.192) 3.845 3.887 ( 12.656 -1.333 -6.808) 14.433 4.064 ( -9.428 1.176 2.639) 9.861 10.549 ( -0.054 -0.028 -0.424) 0.429 10.606 ( 1.082 -0.122 0.182) 1.104 10.881 ( -0.974 0.159 -0.447) 1.084 10.924 ( -0.125 0.034 0.346) 0.370 14.541 ( 0.819 -0.241 -1.142) 1.426 14.655 ( -1.500 0.533 2.678) 3.115 33.477 ( 3.642 0.514 -6.166) 7.180 33.815 ( -6.927 -1.391 8.293) 10.895 ======================= Grid point 80 (34/93) ======================= q-point: (-0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -4.785 6.568 -0.091) 8.127 0.737 ( 1.249 6.573 1.290) 6.814 0.891 ( 2.734 6.800 -1.099) 7.411 1.023 ( 4.051 1.637 -1.286) 4.555 1.079 ( 1.736 -1.285 -0.838) 2.317 1.193 ( -0.243 2.147 0.451) 2.207 1.235 ( -1.276 -1.244 -1.417) 2.277 1.307 ( -1.978 1.514 -1.796) 3.071 1.322 ( 0.542 -2.083 0.637) 2.245 1.400 ( -1.145 4.521 1.357) 4.857 1.506 ( 1.826 -1.122 -2.083) 2.989 1.525 ( 0.169 0.071 -2.286) 2.293 1.648 ( -3.280 1.479 -0.882) 3.704 1.721 ( -2.184 -0.770 2.411) 3.343 2.069 ( -1.845 1.372 -2.242) 3.212 2.114 ( -0.515 0.727 -2.556) 2.707 2.200 ( 1.273 -1.327 0.502) 1.906 2.303 ( 3.683 -0.443 1.488) 3.997 2.406 ( -1.629 -1.699 2.953) 3.777 2.529 ( -6.242 -2.773 2.447) 7.255 2.832 ( -0.649 -2.198 1.518) 2.749 3.086 ( 3.282 1.283 -0.913) 3.640 3.290 ( 1.868 -1.298 -1.224) 2.583 3.358 ( -0.725 -1.064 -0.174) 1.300 3.376 ( -1.116 0.063 -1.233) 1.665 3.430 ( -2.833 -0.472 2.366) 3.721 3.938 ( -3.577 1.107 4.402) 5.779 4.081 ( 12.525 -2.171 -8.230) 15.143 10.549 ( 0.226 0.004 -0.149) 0.271 10.622 ( 1.296 -0.049 -0.390) 1.354 10.867 ( -0.719 0.008 -0.051) 0.721 10.919 ( -0.496 0.070 0.091) 0.509 14.552 ( 1.169 -0.094 -0.866) 1.458 14.635 ( -2.003 0.657 1.977) 2.890 33.491 ( 3.560 0.739 -4.221) 5.571 33.779 ( -10.418 -4.446 7.833) 13.771 ======================= Grid point 81 (35/93) ======================= q-point: (-0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -3.266 9.230 3.841) 10.517 0.645 ( -1.298 11.429 4.027) 12.187 0.875 ( 5.659 1.358 -4.620) 7.430 0.984 ( -1.209 13.228 3.535) 13.746 1.066 ( 1.421 1.157 0.574) 1.920 1.132 ( -0.210 -0.697 -2.406) 2.513 1.212 ( -2.450 0.137 -1.388) 2.820 1.261 ( -1.576 -0.571 -2.869) 3.323 1.365 ( 0.248 1.314 2.719) 3.030 1.383 ( -0.625 -2.952 -1.752) 3.489 1.513 ( 0.095 1.629 -2.393) 2.897 1.571 ( 3.368 -2.503 0.699) 4.254 1.626 ( 0.955 -2.089 0.420) 2.335 1.727 ( -1.245 -1.560 4.668) 5.077 2.031 ( -0.777 0.697 -1.736) 2.026 2.074 ( -2.321 0.138 -1.747) 2.908 2.206 ( -1.109 -0.616 -1.407) 1.894 2.346 ( -6.365 2.773 -1.473) 7.097 2.381 ( 2.578 -0.473 2.342) 3.515 2.494 ( -4.441 -2.500 0.210) 5.101 2.873 ( 0.550 -2.710 2.140) 3.497 3.090 ( 1.675 1.884 -2.525) 3.568 3.328 ( 1.098 -1.503 0.460) 1.917 3.350 ( -0.250 -0.023 -0.962) 0.994 3.380 ( 0.320 -1.669 0.923) 1.934 3.416 ( -2.286 -0.952 0.968) 2.659 3.913 ( -4.602 -0.909 6.622) 8.115 4.244 ( 16.466 0.006 -9.612) 19.066 10.553 ( 0.338 0.019 0.141) 0.367 10.634 ( 1.108 0.257 -1.423) 1.822 10.862 ( -0.280 -0.055 0.374) 0.471 10.913 ( -0.273 0.003 0.134) 0.304 14.565 ( 1.312 0.036 -0.377) 1.366 14.608 ( -1.877 0.589 1.040) 2.225 33.515 ( 4.385 1.009 -1.714) 4.815 33.725 ( -16.182 -7.208 7.468) 19.224 ======================= Grid point 82 (36/93) ======================= q-point: (-0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 1.796 7.464 8.199) 11.232 0.462 ( -2.440 12.091 5.937) 13.689 0.839 ( 4.901 13.592 12.679) 19.223 0.955 ( 7.528 -0.456 -4.243) 8.654 1.069 ( -1.664 -1.038 -2.076) 2.856 1.112 ( -2.224 0.296 -0.744) 2.364 1.179 ( -0.150 0.504 -0.469) 0.704 1.253 ( -0.186 -1.530 -3.172) 3.526 1.355 ( -1.409 -0.063 -0.033) 1.411 1.377 ( -1.636 -0.216 -1.837) 2.469 1.468 ( -0.989 1.940 -2.141) 3.053 1.652 ( 2.215 -2.682 2.004) 4.015 1.687 ( 3.712 -0.172 0.074) 3.717 1.776 ( -0.120 -2.890 4.878) 5.671 2.005 ( -0.175 1.127 -2.318) 2.583 2.052 ( 0.056 -0.286 -0.930) 0.975 2.173 ( -3.303 0.488 -2.771) 4.339 2.203 ( -4.191 2.972 -5.644) 7.632 2.374 ( -0.529 2.454 2.101) 3.274 2.504 ( -0.369 -2.408 -0.660) 2.524 2.927 ( 0.218 -2.523 2.454) 3.526 3.063 ( -0.051 1.774 -2.100) 2.749 3.347 ( -0.015 -0.760 1.193) 1.414 3.376 ( 1.181 -1.560 0.367) 1.991 3.398 ( -1.808 -0.386 0.225) 1.863 3.422 ( 1.099 -2.207 0.218) 2.476 3.878 ( -7.422 -0.554 5.654) 9.347 4.416 ( 15.514 -0.882 -8.296) 17.615 10.558 ( 0.315 0.044 0.367) 0.486 10.624 ( -0.099 1.133 -2.332) 2.595 10.865 ( 0.248 -0.048 0.721) 0.764 10.922 ( 0.951 -0.796 0.170) 1.252 14.581 ( 0.788 0.164 0.206) 0.831 14.584 ( -0.477 0.380 0.136) 0.625 33.567 ( 5.300 0.614 1.941) 5.678 33.597 ( -21.547 -5.341 6.274) 23.068 ======================= Grid point 85 (37/93) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 7.917 0.000 -4.220) 8.971 0.823 ( -0.943 -0.000 1.979) 2.192 0.994 ( 3.024 0.000 -3.618) 4.716 1.005 ( 7.654 0.000 6.680) 10.159 1.130 ( -2.469 -0.000 -10.056) 10.354 1.166 ( -0.551 -0.000 -1.769) 1.853 1.166 ( -1.840 -0.000 0.761) 1.992 1.290 ( -2.315 -0.000 -2.235) 3.218 1.328 ( 1.832 0.000 2.602) 3.182 1.409 ( 2.262 0.000 1.485) 2.706 1.444 ( 3.301 0.000 9.141) 9.719 1.671 ( 3.686 0.000 -3.265) 4.924 1.731 ( -1.494 -0.000 0.133) 1.500 1.871 ( 1.165 0.000 3.148) 3.357 1.997 ( -0.237 -0.000 -3.437) 3.445 2.059 ( 2.295 0.000 1.860) 2.954 2.160 ( 6.498 0.000 -7.002) 9.552 2.319 ( 1.712 0.000 1.793) 2.479 2.366 ( -2.004 -0.000 -4.699) 5.108 2.493 ( -3.478 -0.000 3.953) 5.265 2.829 ( -5.444 -0.000 -0.117) 5.445 3.043 ( 2.026 0.000 1.723) 2.660 3.246 ( -0.980 -0.000 -2.630) 2.807 3.409 ( -1.101 -0.000 -0.255) 1.130 3.423 ( -0.378 -0.000 3.471) 3.491 3.455 ( -4.148 -0.000 -2.846) 5.030 3.684 ( 9.521 0.000 -2.102) 9.751 4.247 ( -12.211 -0.000 1.520) 12.306 10.551 ( -0.225 -0.000 -0.449) 0.502 10.589 ( 0.755 0.000 0.417) 0.862 10.905 ( -1.294 -0.000 -0.876) 1.563 10.920 ( 0.437 0.000 0.702) 0.827 14.532 ( 0.146 0.000 -0.962) 0.973 14.665 ( -0.419 -0.000 3.070) 3.098 33.473 ( 5.325 0.000 -9.382) 10.788 33.849 ( -4.253 -0.000 9.877) 10.754 ======================= Grid point 86 (38/93) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -0.568 1.813 -0.602) 1.993 0.884 ( 6.111 -0.512 -4.133) 7.395 0.999 ( 1.198 1.646 -3.097) 3.706 1.015 ( -1.916 0.837 -2.658) 3.382 1.125 ( 0.485 0.094 -1.447) 1.529 1.163 ( 6.780 3.472 2.046) 7.887 1.186 ( 1.236 -3.084 -0.129) 3.325 1.252 ( -2.268 -0.279 -1.133) 2.550 1.356 ( 0.779 1.077 1.433) 1.955 1.423 ( 1.333 1.099 1.720) 2.438 1.507 ( -0.627 -1.562 1.756) 2.432 1.688 ( 0.800 1.602 -0.001) 1.791 1.718 ( -0.810 0.001 0.538) 0.972 1.852 ( -2.051 3.559 -0.559) 4.146 2.010 ( 0.324 -3.326 0.185) 3.347 2.123 ( 4.975 0.035 0.664) 5.020 2.203 ( 4.101 -1.824 -3.620) 5.766 2.288 ( 0.595 4.733 -1.048) 4.884 2.360 ( -0.665 -0.227 -0.447) 0.832 2.470 ( -4.409 -1.980 3.647) 6.055 2.779 ( -3.081 -0.933 0.614) 3.277 3.080 ( 3.251 0.665 1.166) 3.518 3.235 ( 0.643 -0.685 -2.607) 2.771 3.382 ( -1.389 0.996 -1.207) 2.092 3.405 ( -1.629 0.546 0.642) 1.834 3.431 ( -1.977 -0.678 2.489) 3.250 3.812 ( 9.793 -2.784 -4.377) 11.082 4.086 ( -12.718 0.423 1.209) 12.782 10.549 ( 0.069 -0.007 -0.295) 0.303 10.602 ( 0.877 -0.124 0.196) 0.907 10.884 ( -1.236 0.092 -0.584) 1.371 10.925 ( -0.082 0.026 0.440) 0.448 14.536 ( 0.962 -0.121 -1.005) 1.396 14.667 ( -1.158 0.263 2.730) 2.977 33.491 ( 3.920 0.366 -7.150) 8.162 33.811 ( -7.446 0.362 8.256) 11.123 ======================= Grid point 87 (39/93) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -0.251 2.736 -0.909) 2.894 0.895 ( -1.252 4.644 1.311) 4.986 0.979 ( 2.534 0.464 -4.539) 5.219 1.016 ( 3.874 -2.373 -5.015) 6.767 1.136 ( 0.578 1.142 1.846) 2.246 1.182 ( 2.729 1.026 -0.370) 2.939 1.224 ( -1.852 -0.009 -0.155) 1.858 1.270 ( 4.383 -0.217 2.405) 5.004 1.327 ( -0.632 1.778 -2.244) 2.932 1.452 ( 1.770 -0.925 1.344) 2.407 1.491 ( -1.459 0.815 -1.344) 2.144 1.646 ( -1.660 3.911 1.502) 4.506 1.705 ( -1.501 0.822 0.837) 1.905 1.752 ( -2.692 5.166 0.146) 5.828 2.054 ( -1.812 -3.112 -0.259) 3.611 2.155 ( 4.550 0.711 -4.625) 6.527 2.234 ( 1.823 4.614 -2.492) 5.552 2.301 ( 2.675 -1.892 0.497) 3.314 2.333 ( -2.330 -0.940 5.449) 6.000 2.461 ( -3.609 -1.833 2.941) 5.003 2.778 ( -1.110 -1.729 2.071) 2.917 3.116 ( 3.665 1.136 -0.373) 3.856 3.255 ( 1.836 -1.365 -2.055) 3.075 3.355 ( -0.671 0.547 0.067) 0.868 3.385 ( -0.916 0.632 0.507) 1.223 3.417 ( -3.098 -0.620 1.824) 3.648 3.933 ( -10.063 -2.573 0.374) 10.393 3.972 ( 9.191 -3.402 -5.150) 11.071 10.550 ( 0.280 0.046 -0.075) 0.294 10.616 ( 0.863 -0.303 -0.163) 0.929 10.868 ( -0.890 0.019 -0.192) 0.911 10.921 ( -0.450 0.070 0.127) 0.473 14.549 ( 1.438 -0.085 -0.721) 1.611 14.654 ( -1.607 0.620 1.930) 2.587 33.505 ( 3.587 0.405 -4.507) 5.774 33.735 ( -8.927 -0.014 6.331) 10.944 ======================= Grid point 88 (40/93) ======================= q-point: (-0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -1.995 5.769 2.022) 6.430 0.837 ( 2.301 3.953 0.750) 4.636 0.971 ( 0.680 2.515 -2.510) 3.618 1.072 ( 2.485 1.651 -3.310) 4.456 1.101 ( 2.151 2.122 -0.731) 3.109 1.195 ( -2.228 -0.428 -1.677) 2.821 1.213 ( 0.122 -0.355 -0.194) 0.422 1.278 ( -2.073 1.713 -3.474) 4.393 1.324 ( 2.332 -1.497 0.968) 2.936 1.463 ( 0.558 3.233 1.369) 3.555 1.498 ( 2.107 -1.879 0.209) 2.831 1.590 ( 1.362 4.187 2.943) 5.296 1.629 ( -3.164 3.578 0.480) 4.801 1.713 ( -0.472 0.613 3.645) 3.727 2.049 ( -0.263 0.137 -0.680) 0.742 2.146 ( -0.518 2.836 -5.227) 5.969 2.185 ( -0.645 1.458 -1.084) 1.929 2.337 ( 2.251 -1.588 1.602) 3.186 2.373 ( -2.560 -1.946 3.175) 4.519 2.450 ( -1.974 -0.241 1.948) 2.784 2.807 ( -0.286 -2.141 2.886) 3.605 3.132 ( 1.989 1.484 -2.120) 3.264 3.287 ( 1.406 -1.324 -1.249) 2.299 3.349 ( -0.740 0.101 0.246) 0.786 3.367 ( -0.350 -0.029 0.139) 0.378 3.395 ( -1.719 -0.426 1.286) 2.189 3.855 ( -7.641 -3.290 2.953) 8.828 4.142 ( 9.648 -6.312 -7.226) 13.607 10.554 ( 0.363 0.055 0.200) 0.418 10.629 ( 0.570 -0.429 -0.744) 1.031 10.860 ( -0.318 -0.065 0.232) 0.399 10.914 ( -0.463 0.061 -0.106) 0.479 14.567 ( 1.547 0.069 -0.188) 1.560 14.629 ( -1.621 0.857 0.920) 2.051 33.534 ( 4.026 0.424 -1.764) 4.416 33.646 ( -9.298 -0.426 4.631) 10.396 ======================= Grid point 89 (41/93) ======================= q-point: (-0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -0.355 7.303 4.235) 8.449 0.788 ( -0.921 10.119 2.700) 10.514 0.936 ( 3.865 1.260 -4.155) 5.813 1.027 ( -3.058 0.929 -0.085) 3.197 1.134 ( 2.340 0.165 -2.774) 3.633 1.144 ( 0.002 3.426 -4.639) 5.767 1.182 ( -0.804 0.725 -2.151) 2.408 1.233 ( -1.254 -0.777 -2.000) 2.485 1.370 ( 1.411 0.816 2.804) 3.243 1.415 ( -0.470 5.361 4.166) 6.806 1.525 ( 0.105 2.283 -0.345) 2.312 1.597 ( 2.168 -2.207 0.949) 3.236 1.632 ( 2.989 -2.069 3.610) 5.123 1.736 ( 1.249 0.081 4.781) 4.942 2.049 ( 1.046 1.214 -0.545) 1.693 2.075 ( 0.211 2.954 -2.386) 3.803 2.153 ( -2.294 -0.673 -3.212) 4.004 2.295 ( -4.690 2.887 -1.585) 5.731 2.419 ( -1.184 -3.477 0.327) 3.688 2.435 ( 1.443 1.791 2.075) 3.097 2.854 ( 0.248 -2.706 3.258) 4.243 3.105 ( -0.776 1.534 -3.248) 3.675 3.320 ( 0.798 -1.236 0.040) 1.472 3.336 ( -0.933 -1.361 -0.058) 1.651 3.377 ( -0.007 -0.693 -0.065) 0.696 3.405 ( 2.010 0.207 1.416) 2.468 3.829 ( -6.629 -3.341 3.112) 8.049 4.304 ( 6.583 -6.885 -6.577) 11.576 10.559 ( 0.323 0.050 0.460) 0.565 10.631 ( -0.205 -0.262 -1.492) 1.529 10.863 ( 0.297 -0.085 0.599) 0.674 10.910 ( -0.050 -0.189 -0.162) 0.254 14.585 ( 1.480 0.189 0.455) 1.560 14.601 ( -1.207 0.794 -0.003) 1.445 33.540 ( -8.359 -0.002 3.289) 8.983 33.591 ( 4.389 0.795 0.930) 4.557 ======================= Grid point 90 (42/93) ======================= q-point: (-0.12 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 1.858 6.863 4.237) 8.277 0.638 ( 1.224 10.457 4.640) 11.505 0.957 ( -3.272 -0.678 1.367) 3.610 0.987 ( 1.087 -0.783 -2.866) 3.163 1.068 ( 1.003 2.772 -5.919) 6.613 1.157 ( 2.379 1.416 0.294) 2.784 1.186 ( 2.402 -0.838 -1.283) 2.849 1.228 ( 0.621 -0.712 -2.891) 3.042 1.362 ( 0.176 4.939 4.931) 6.981 1.374 ( 0.029 1.619 2.855) 3.282 1.485 ( -0.015 2.839 -0.872) 2.970 1.671 ( 2.822 -1.846 2.356) 4.114 1.725 ( 2.327 -2.900 1.328) 3.948 1.766 ( 0.503 0.506 2.944) 3.029 2.004 ( -1.257 2.242 -2.735) 3.753 2.065 ( 0.380 0.712 -0.918) 1.222 2.115 ( -2.373 -0.701 -6.143) 6.623 2.214 ( 2.423 3.502 -0.239) 4.266 2.424 ( 2.191 0.709 1.116) 2.559 2.462 ( -0.612 -1.942 -0.620) 2.128 2.905 ( -0.328 -2.519 3.112) 4.017 3.055 ( -2.128 0.868 -2.594) 3.465 3.322 ( -1.827 -1.347 -0.991) 2.477 3.357 ( 0.283 -0.774 0.829) 1.169 3.406 ( 1.568 -1.638 1.004) 2.480 3.438 ( 3.009 0.665 0.688) 3.158 3.779 ( -7.675 -1.322 1.260) 7.889 4.417 ( 0.611 -6.590 -4.150) 7.812 10.565 ( 0.266 0.063 0.616) 0.674 10.614 ( -1.126 0.376 -1.783) 2.142 10.875 ( 0.771 -0.057 0.826) 1.131 10.918 ( 0.266 -0.808 -0.339) 0.916 14.577 ( -0.903 0.523 -0.533) 1.172 14.606 ( 1.394 0.160 1.194) 1.842 33.446 ( -4.634 1.449 0.255) 4.862 33.662 ( 5.312 0.392 4.500) 6.973 ======================= Grid point 94 (43/93) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -0.988 -0.000 -0.242) 1.017 0.926 ( 3.694 0.000 -2.612) 4.524 0.967 ( 1.807 0.000 -5.997) 6.263 1.022 ( 0.799 0.000 -2.280) 2.416 1.139 ( -1.761 -0.000 0.531) 1.839 1.157 ( 2.430 0.000 -2.186) 3.268 1.214 ( -0.695 -0.000 -0.777) 1.042 1.304 ( 6.613 0.000 2.311) 7.005 1.386 ( -0.209 -0.000 2.478) 2.487 1.450 ( 0.072 0.000 1.497) 1.498 1.495 ( -0.204 -0.000 0.043) 0.209 1.693 ( -2.495 -0.000 0.606) 2.567 1.706 ( -1.562 -0.000 2.240) 2.731 1.853 ( -1.186 -0.000 -0.803) 1.432 1.987 ( -0.319 -0.000 1.227) 1.268 2.186 ( 3.010 0.000 0.113) 3.012 2.214 ( 4.385 0.000 -5.817) 7.285 2.295 ( -5.772 -0.000 5.041) 7.663 2.369 ( 3.251 0.000 -3.136) 4.517 2.443 ( -0.636 -0.000 3.744) 3.798 2.753 ( -0.821 -0.000 2.362) 2.501 3.138 ( 4.193 0.000 0.217) 4.199 3.230 ( 1.450 0.000 -2.468) 2.863 3.366 ( -0.857 -0.000 -1.365) 1.612 3.402 ( -0.871 -0.000 3.044) 3.166 3.403 ( -3.104 -0.000 1.253) 3.348 3.853 ( -0.532 -0.000 -4.783) 4.812 3.951 ( -4.611 -0.000 -0.779) 4.676 10.551 ( 0.306 0.000 -0.028) 0.307 10.611 ( 0.706 0.000 -0.097) 0.713 10.868 ( -0.980 -0.000 -0.261) 1.014 10.923 ( -0.443 -0.000 0.137) 0.463 14.548 ( 1.572 0.000 -0.647) 1.700 14.662 ( -1.514 -0.000 2.004) 2.512 33.511 ( 3.464 0.000 -4.845) 5.956 33.740 ( -8.864 -0.000 6.126) 10.775 ======================= Grid point 95 (44/93) ======================= q-point: (-0.50 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 0.444 1.554 0.568) 1.713 0.924 ( -1.471 2.156 0.904) 2.762 0.993 ( 3.454 0.907 -2.899) 4.600 1.042 ( 5.721 -1.509 -4.534) 7.454 1.120 ( -2.345 -1.870 -0.845) 3.116 1.201 ( 2.332 -1.665 -0.540) 2.915 1.210 ( 0.609 0.690 0.500) 1.047 1.334 ( -1.616 4.640 0.379) 4.927 1.365 ( 1.197 1.738 -0.975) 2.325 1.449 ( -1.030 -1.180 -0.607) 1.680 1.505 ( 1.557 0.502 1.789) 2.425 1.647 ( -2.767 1.311 1.386) 3.361 1.700 ( -1.362 -0.017 2.571) 2.910 1.812 ( -0.556 4.137 1.142) 4.328 2.008 ( 0.078 -1.872 1.616) 2.474 2.166 ( -2.552 0.465 -3.651) 4.479 2.245 ( 2.642 0.205 -3.911) 4.724 2.291 ( -2.060 -2.888 3.377) 4.898 2.378 ( 3.736 3.448 0.447) 5.104 2.462 ( 0.471 0.537 4.748) 4.802 2.770 ( 0.009 -0.579 3.741) 3.786 3.173 ( 2.866 1.504 -1.866) 3.736 3.254 ( 2.089 -1.281 -1.821) 3.053 3.354 ( -1.058 0.259 0.255) 1.119 3.362 ( -2.804 -0.346 -0.472) 2.865 3.406 ( -0.050 0.971 3.495) 3.628 3.761 ( -9.069 -3.060 -1.861) 9.750 3.990 ( 5.068 -3.762 -5.416) 8.317 10.555 ( 0.350 0.043 0.230) 0.421 10.619 ( 0.338 -0.241 -0.440) 0.605 10.859 ( -0.363 -0.028 0.131) 0.387 10.916 ( -0.527 0.032 -0.201) 0.565 14.568 ( 1.749 0.035 -0.007) 1.749 14.646 ( -1.672 0.370 1.017) 1.992 33.541 ( 4.031 0.149 -2.082) 4.539 33.650 ( -7.935 0.272 3.682) 8.752 ======================= Grid point 96 (45/93) ======================= q-point: (-0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -0.209 4.497 1.969) 4.914 0.895 ( 1.060 1.291 0.875) 1.886 0.998 ( 1.689 2.026 -1.789) 3.187 1.105 ( 3.124 -0.058 -4.274) 5.294 1.116 ( -1.593 -1.978 -0.828) 2.671 1.176 ( -0.422 2.712 -1.489) 3.122 1.213 ( -2.303 5.162 -1.549) 5.861 1.275 ( -0.169 0.157 0.325) 0.399 1.340 ( 1.712 -0.568 -0.535) 1.881 1.456 ( -1.669 -2.948 -1.467) 3.692 1.529 ( 1.559 0.721 3.121) 3.562 1.620 ( -0.397 1.129 1.813) 2.173 1.684 ( -0.390 2.941 2.483) 3.869 1.771 ( 1.419 3.356 4.060) 5.455 2.040 ( 0.207 -1.520 0.851) 1.754 2.114 ( -1.601 0.102 -4.054) 4.359 2.226 ( 1.457 4.121 -2.546) 5.058 2.305 ( -2.985 -2.997 -0.287) 4.240 2.393 ( 3.144 3.501 4.125) 6.258 2.473 ( -0.051 1.029 3.159) 3.323 2.799 ( 0.064 -1.221 4.189) 4.363 3.148 ( -1.386 1.774 -3.469) 4.136 3.286 ( 1.765 -1.032 -0.538) 2.114 3.317 ( -2.237 -0.331 -1.264) 2.591 3.370 ( 1.309 -0.274 0.511) 1.432 3.413 ( 1.258 0.889 2.546) 2.976 3.717 ( -5.291 -4.576 -0.680) 7.028 4.096 ( 3.094 -7.907 -6.011) 10.403 10.560 ( 0.280 0.045 0.485) 0.562 10.621 ( -0.235 -0.400 -0.867) 0.983 10.861 ( 0.357 -0.066 0.491) 0.610 10.908 ( -0.323 -0.023 -0.449) 0.554 14.590 ( 1.568 0.173 0.769) 1.755 14.621 ( -1.565 0.601 0.032) 1.677 33.558 ( -4.688 0.988 1.640) 5.064 33.603 ( 4.039 0.068 0.483) 4.069 ======================= Grid point 97 (46/93) ======================= q-point: (-0.25 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 0.270 5.315 1.436) 5.512 0.882 ( -1.720 3.631 2.363) 4.662 0.960 ( -1.360 2.382 -3.311) 4.300 1.042 ( -1.134 5.991 0.106) 6.098 1.118 ( -0.479 -1.583 -2.232) 2.778 1.133 ( -0.168 0.962 -4.254) 4.365 1.180 ( 1.273 0.033 -2.640) 2.931 1.229 ( 1.045 2.194 -1.857) 3.059 1.376 ( -2.791 -0.972 1.558) 3.341 1.489 ( 2.593 -0.769 0.663) 2.784 1.572 ( -0.393 -2.661 2.420) 3.618 1.589 ( 1.902 3.245 2.097) 4.307 1.678 ( 1.958 1.052 2.933) 3.680 1.793 ( 2.274 1.102 4.364) 5.043 2.047 ( -0.515 0.204 -3.419) 3.463 2.081 ( -1.340 -0.148 -2.941) 3.235 2.174 ( 1.327 5.657 0.425) 5.826 2.299 ( 0.639 0.283 -0.703) 0.991 2.386 ( -0.594 1.652 2.238) 2.844 2.475 ( 0.296 0.623 2.198) 2.303 2.843 ( 0.333 -1.919 3.989) 4.439 3.078 ( -3.281 1.003 -3.631) 4.996 3.295 ( -1.081 -0.616 -1.933) 2.299 3.331 ( 2.550 -1.054 0.875) 2.895 3.390 ( 1.515 0.439 0.917) 1.825 3.442 ( 1.863 -0.289 1.975) 2.730 3.712 ( -3.833 -3.513 -1.702) 5.471 4.205 ( -0.472 -9.268 -4.429) 10.283 10.566 ( 0.205 0.019 0.685) 0.715 10.613 ( -0.918 -0.269 -1.259) 1.581 10.873 ( 0.877 -0.050 0.725) 1.139 10.905 ( -0.014 -0.246 -0.561) 0.613 14.592 ( -1.242 0.571 -0.665) 1.520 14.611 ( 1.230 0.248 1.517) 1.969 33.489 ( -2.911 1.629 -0.723) 3.413 33.676 ( 5.539 0.541 3.370) 6.506 ======================= Grid point 98 (47/93) ======================= q-point: (-0.12 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 2.863 3.832 0.173) 4.786 0.783 ( -0.620 7.613 2.732) 8.112 0.895 ( -5.170 -0.796 0.014) 5.231 0.983 ( -0.391 2.100 0.074) 2.138 1.071 ( -0.709 2.083 -4.677) 5.169 1.138 ( -0.432 -2.429 -2.350) 3.407 1.210 ( 3.009 -1.112 -0.385) 3.230 1.231 ( 2.946 0.942 -4.231) 5.241 1.350 ( -2.185 -0.717 1.565) 2.781 1.504 ( 0.854 2.598 0.110) 2.737 1.547 ( 2.246 3.795 2.876) 5.265 1.681 ( 2.519 -3.606 2.316) 4.971 1.706 ( 0.417 -1.205 1.289) 1.813 1.809 ( 0.015 2.242 0.571) 2.314 1.978 ( -3.432 1.108 -4.162) 5.507 2.070 ( 1.148 0.355 -1.111) 1.637 2.131 ( 3.201 4.717 -0.196) 5.704 2.295 ( 1.195 3.024 1.943) 3.788 2.386 ( -1.338 -2.712 -2.454) 3.895 2.497 ( 2.824 0.469 3.802) 4.759 2.885 ( -0.391 -1.706 2.875) 3.366 3.015 ( -2.759 0.188 -2.437) 3.686 3.281 ( -0.709 -0.459 -2.414) 2.557 3.374 ( 1.838 -0.027 1.668) 2.483 3.410 ( 0.825 -0.269 0.679) 1.102 3.479 ( 0.941 -0.750 2.790) 3.038 3.687 ( -1.719 -0.900 -4.852) 5.225 4.275 ( -4.549 -8.187 -1.449) 9.478 10.572 ( 0.233 0.019 0.727) 0.764 10.594 ( -1.249 0.085 -1.297) 1.802 10.890 ( 0.997 -0.041 0.770) 1.260 10.908 ( 0.030 -0.512 -0.622) 0.806 14.568 ( -0.932 0.437 -0.990) 1.428 14.630 ( 0.782 0.155 2.227) 2.365 33.443 ( 0.927 1.596 -3.709) 4.143 33.754 ( 4.098 0.665 6.302) 7.546 ======================= Grid point 103 (48/93) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 1.737 0.000 1.629) 2.382 0.922 ( -1.606 -0.000 0.415) 1.659 1.053 ( 0.461 0.000 -1.009) 1.109 1.071 ( 2.202 0.000 0.195) 2.210 1.075 ( 4.757 0.000 -4.124) 6.296 1.219 ( 2.629 0.000 0.538) 2.683 1.232 ( 0.298 0.000 0.897) 0.945 1.332 ( -4.249 -0.000 -0.529) 4.281 1.371 ( -1.259 -0.000 -1.456) 1.926 1.383 ( -4.201 -0.000 -5.130) 6.630 1.543 ( 1.482 0.000 3.365) 3.677 1.644 ( -0.053 -0.000 0.736) 0.738 1.700 ( -0.513 -0.000 3.640) 3.676 1.833 ( -0.273 -0.000 0.853) 0.896 2.020 ( 0.884 0.000 3.013) 3.140 2.113 ( -2.502 -0.000 -2.130) 3.286 2.246 ( -2.776 -0.000 0.010) 2.776 2.283 ( 4.141 0.000 -2.560) 4.869 2.466 ( 4.722 0.000 2.616) 5.399 2.485 ( -1.431 -0.000 4.812) 5.021 2.788 ( -0.094 -0.000 4.835) 4.836 3.181 ( -2.030 -0.000 -4.047) 4.527 3.269 ( 2.904 0.000 -0.945) 3.054 3.313 ( -1.751 -0.000 -1.770) 2.490 3.362 ( 0.148 0.000 1.724) 1.731 3.441 ( 0.961 0.000 5.083) 5.173 3.640 ( -3.281 -0.000 -4.452) 5.531 3.972 ( 0.982 0.000 -6.280) 6.356 10.561 ( 0.242 0.000 0.474) 0.532 10.615 ( -0.227 -0.000 -0.674) 0.711 10.860 ( 0.388 0.000 0.449) 0.594 10.908 ( -0.391 -0.000 -0.538) 0.665 14.593 ( 1.613 0.000 0.919) 1.857 14.629 ( -1.718 -0.000 0.068) 1.720 33.576 ( -5.335 -0.000 1.049) 5.437 33.599 ( 5.437 0.000 0.566) 5.467 ======================= Grid point 104 (49/93) ======================= q-point: (-0.38 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -0.974 2.907 0.644) 3.132 0.910 ( -0.587 0.063 -0.015) 0.591 1.021 ( -1.102 1.068 -2.361) 2.816 1.096 ( 1.788 1.032 -1.321) 2.450 1.132 ( 1.321 1.162 -0.581) 1.852 1.175 ( -1.997 2.210 -2.788) 4.080 1.258 ( -0.447 2.957 -0.505) 3.033 1.270 ( -1.603 -1.916 2.095) 3.260 1.323 ( -2.599 -1.305 -4.500) 5.358 1.372 ( 1.072 -3.331 0.347) 3.517 1.566 ( 0.024 0.729 4.024) 4.090 1.643 ( 0.652 1.202 -0.336) 1.408 1.717 ( 0.572 0.322 2.962) 3.033 1.830 ( 0.667 1.090 1.486) 1.960 2.043 ( 0.926 0.054 1.881) 2.097 2.081 ( -1.356 0.271 -2.168) 2.572 2.221 ( -2.123 -2.116 -2.631) 3.988 2.319 ( 4.507 2.830 1.436) 5.512 2.471 ( -3.109 -0.447 2.166) 3.815 2.509 ( 2.716 3.821 4.353) 6.398 2.812 ( 0.078 -0.438 5.145) 5.164 3.106 ( -4.445 0.872 -3.952) 6.012 3.290 ( -0.197 0.145 -2.878) 2.888 3.313 ( 3.273 -0.382 0.534) 3.338 3.382 ( 0.384 -1.055 2.455) 2.700 3.468 ( 1.971 2.222 4.459) 5.358 3.627 ( 1.386 -2.198 -5.879) 6.427 3.977 ( -1.946 -6.443 -6.048) 9.049 10.566 ( 0.111 -0.003 0.662) 0.671 10.606 ( -0.738 -0.168 -0.898) 1.175 10.872 ( 1.009 -0.011 0.669) 1.210 10.902 ( -0.150 -0.058 -0.753) 0.769 14.604 ( -1.541 0.258 -0.730) 1.724 14.617 ( 1.144 0.122 1.860) 2.187 33.522 ( -2.354 0.723 -1.368) 2.817 33.687 ( 6.646 0.232 3.280) 7.415 ======================= Grid point 105 (50/93) ======================= q-point: (-0.25 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -2.141 3.104 -1.563) 4.082 0.874 ( -4.063 1.059 -0.964) 4.308 0.927 ( -4.975 2.344 -2.881) 6.208 1.066 ( -2.865 -0.440 -3.249) 4.354 1.124 ( 1.695 2.304 1.293) 3.140 1.165 ( 0.749 4.196 -1.714) 4.594 1.197 ( 1.041 1.798 -0.326) 2.103 1.273 ( 1.238 0.059 1.312) 1.805 1.301 ( -1.443 -1.522 -3.163) 3.795 1.482 ( 2.691 -5.216 1.379) 6.030 1.554 ( -3.196 0.271 2.696) 4.190 1.632 ( 0.793 0.600 -0.643) 1.184 1.730 ( 1.654 1.320 1.687) 2.707 1.843 ( 0.771 0.262 1.899) 2.066 2.025 ( -2.331 2.100 -2.149) 3.803 2.070 ( 1.046 -0.140 0.570) 1.200 2.217 ( 1.011 -0.569 -4.553) 4.698 2.332 ( 0.908 2.537 2.982) 4.019 2.446 ( 0.065 3.551 1.868) 4.013 2.498 ( 0.692 1.342 4.465) 4.714 2.849 ( 0.516 -0.935 4.320) 4.450 3.027 ( -3.323 0.708 -3.069) 4.579 3.276 ( 0.396 -0.067 -3.161) 3.187 3.367 ( 3.184 -0.296 1.977) 3.759 3.412 ( -0.019 -1.131 2.152) 2.431 3.477 ( 1.237 2.468 3.956) 4.824 3.650 ( 3.239 -1.472 -8.588) 9.295 4.029 ( -3.918 -9.976 -3.130) 11.165 10.571 ( 0.108 -0.066 0.765) 0.775 10.592 ( -1.072 -0.122 -1.048) 1.504 10.890 ( 1.056 0.047 0.581) 1.206 10.899 ( 0.135 -0.212 -0.659) 0.705 14.578 ( -1.107 0.307 -1.245) 1.694 14.636 ( 0.523 0.222 2.662) 2.722 33.483 ( 0.090 1.257 -3.545) 3.763 33.784 ( 6.231 1.342 5.858) 8.657 ======================= Grid point 106 (51/93) ======================= q-point: (-0.12 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -1.236 -0.925 -2.189) 2.678 0.797 ( -5.725 -1.640 -1.810) 6.224 0.856 ( 0.244 4.020 0.786) 4.103 0.990 ( -6.925 -0.938 -2.141) 7.309 1.073 ( 0.696 4.940 -1.822) 5.311 1.135 ( 1.917 2.181 1.520) 3.278 1.235 ( 2.734 -0.431 0.598) 2.831 1.271 ( 1.543 2.222 -2.013) 3.372 1.328 ( 2.280 -2.279 -1.045) 3.389 1.502 ( -3.756 -1.012 -0.471) 3.918 1.550 ( -1.843 -2.091 -0.590) 2.849 1.661 ( 0.895 -3.256 -0.796) 3.469 1.744 ( 2.050 1.632 1.512) 3.025 1.806 ( -4.276 3.066 -3.031) 6.072 1.977 ( 1.295 2.159 1.605) 2.986 2.090 ( 1.687 -0.057 0.530) 1.769 2.219 ( 2.969 1.030 -4.272) 5.304 2.310 ( -2.210 0.211 0.973) 2.424 2.384 ( -0.872 5.522 3.030) 6.359 2.557 ( 3.264 -0.703 5.214) 6.192 2.878 ( -0.404 -0.389 2.168) 2.240 2.982 ( -0.891 -0.059 -1.181) 1.480 3.270 ( 0.833 0.187 -2.906) 3.029 3.408 ( 1.386 0.430 1.879) 2.374 3.424 ( -0.299 0.132 0.701) 0.773 3.473 ( -1.644 0.756 4.047) 4.433 3.680 ( 6.846 -0.938 -10.687) 12.726 4.091 ( -5.447 -9.019 0.674) 10.558 10.572 ( -0.874 0.073 -0.786) 1.178 10.580 ( 0.216 -0.171 0.505) 0.575 10.895 ( -0.146 -0.254 -0.593) 0.662 10.910 ( 0.889 0.010 0.486) 1.013 14.557 ( -0.515 0.296 -1.406) 1.526 14.648 ( -0.279 0.163 3.117) 3.134 33.460 ( 2.007 1.038 -5.407) 5.860 33.853 ( 3.148 2.660 7.919) 8.928 ======================= Grid point 112 (52/93) ======================= q-point: (-0.38 -0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -4.501 -0.000 -1.195) 4.657 0.905 ( 0.009 0.000 -1.545) 1.546 0.993 ( -4.429 -0.000 -2.860) 5.272 1.015 ( -10.674 -0.000 -7.673) 13.145 1.178 ( 1.912 0.000 -3.091) 3.634 1.187 ( 1.198 0.000 0.742) 1.409 1.210 ( 3.148 0.000 2.305) 3.901 1.268 ( -1.185 -0.000 -1.864) 2.209 1.314 ( 1.266 0.000 1.915) 2.296 1.391 ( 2.468 0.000 3.365) 4.173 1.570 ( -4.045 -0.000 3.999) 5.688 1.653 ( 0.496 0.000 -2.475) 2.524 1.740 ( 0.841 0.000 2.935) 3.053 1.833 ( -0.875 -0.000 -0.265) 0.914 2.058 ( -1.492 -0.000 -0.732) 1.662 2.076 ( 1.685 0.000 2.656) 3.146 2.188 ( 1.919 0.000 -4.507) 4.899 2.411 ( -4.914 -0.000 0.143) 4.916 2.418 ( 5.398 0.000 2.994) 6.173 2.574 ( -0.501 -0.000 4.614) 4.641 2.838 ( 0.599 0.000 5.210) 5.244 3.041 ( -3.691 -0.000 -3.054) 4.791 3.276 ( 0.441 0.000 -3.827) 3.853 3.362 ( 3.471 0.000 1.372) 3.733 3.387 ( -0.541 -0.000 4.540) 4.572 3.555 ( 3.852 0.000 6.840) 7.850 3.628 ( 5.719 0.000 -10.856) 12.270 3.848 ( -5.344 -0.000 -6.500) 8.414 10.570 ( 0.004 0.000 0.741) 0.741 10.590 ( -0.958 -0.000 -0.907) 1.319 10.891 ( 1.320 0.000 0.695) 1.492 10.896 ( -0.052 -0.000 -0.883) 0.885 14.582 ( -1.229 -0.000 -1.327) 1.809 14.639 ( 0.467 0.000 2.916) 2.953 33.500 ( -0.042 -0.000 -3.742) 3.742 33.805 ( 7.806 0.000 6.017) 9.855 ======================= Grid point 113 (53/93) ======================= q-point: (-0.25 -0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -7.231 1.921 -3.818) 8.400 0.782 ( -8.565 0.314 -6.299) 10.637 0.919 ( -5.580 -1.980 -3.083) 6.676 0.930 ( -2.303 -0.216 -2.716) 3.567 1.183 ( -0.106 -0.204 -1.733) 1.748 1.207 ( 0.389 4.317 0.570) 4.372 1.234 ( 3.683 -0.561 0.054) 3.726 1.276 ( 2.891 0.207 1.753) 3.388 1.329 ( 0.101 0.990 2.077) 2.303 1.449 ( -1.074 -2.409 2.121) 3.385 1.498 ( -6.356 -0.157 2.078) 6.689 1.639 ( 0.526 0.532 -3.387) 3.469 1.763 ( 0.678 0.072 2.125) 2.232 1.827 ( -1.706 -1.233 -0.353) 2.135 2.038 ( 0.308 1.910 0.629) 2.035 2.104 ( 2.040 0.787 2.372) 3.226 2.208 ( 2.883 -0.676 -5.201) 5.985 2.347 ( -1.800 1.652 -0.904) 2.605 2.506 ( 3.962 -0.425 3.024) 5.002 2.543 ( -3.072 2.598 4.947) 6.377 2.871 ( 0.792 -0.104 4.080) 4.157 2.988 ( -2.060 0.253 -2.375) 3.154 3.270 ( 1.161 -0.092 -3.167) 3.375 3.396 ( -0.378 -1.025 2.515) 2.742 3.419 ( 1.978 0.252 3.864) 4.348 3.578 ( 1.683 6.350 3.608) 7.494 3.653 ( 6.210 -0.695 -13.851) 15.196 3.833 ( -3.705 -9.735 -1.233) 10.489 10.573 ( -0.666 0.009 -0.453) 0.805 10.575 ( -0.166 -0.152 0.309) 0.382 10.891 ( -0.144 -0.059 -0.797) 0.812 10.910 ( 1.104 0.027 0.525) 1.223 14.563 ( -0.597 0.102 -1.594) 1.705 14.654 ( -0.365 0.196 3.635) 3.658 33.482 ( 1.071 0.525 -5.395) 5.525 33.927 ( 7.154 2.085 8.355) 11.195 ======================= Grid point 114 (54/93) ======================= q-point: (-0.12 -0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( -7.824 -4.496 -1.542) 9.155 0.706 ( -4.302 -2.309 -4.404) 6.575 0.824 ( -8.274 -2.702 -3.479) 9.373 0.926 ( 3.193 2.511 -0.653) 4.115 1.137 ( -1.445 2.867 -0.469) 3.245 1.182 ( -1.436 -0.531 -0.183) 1.542 1.281 ( 2.513 0.780 1.087) 2.847 1.299 ( 0.885 1.707 0.085) 1.925 1.337 ( 1.641 -1.039 -0.286) 1.963 1.389 ( -5.728 -0.396 1.851) 6.033 1.499 ( -1.944 -1.991 -0.351) 2.805 1.632 ( 0.758 -0.660 -4.685) 4.791 1.769 ( -1.521 0.542 0.892) 1.845 1.780 ( -3.188 2.255 -1.463) 4.170 2.035 ( 1.308 1.117 2.587) 3.106 2.134 ( 2.656 0.983 2.110) 3.532 2.223 ( 2.067 -0.498 -3.152) 3.802 2.305 ( -0.544 3.263 -2.031) 3.881 2.456 ( -2.151 3.825 3.259) 5.466 2.600 ( 1.819 -1.587 4.553) 5.153 2.885 ( -0.388 0.883 1.509) 1.791 2.975 ( 1.034 -1.043 -0.407) 1.524 3.276 ( 1.559 0.154 -2.077) 2.602 3.411 ( -0.870 -0.599 2.176) 2.419 3.439 ( 0.345 1.432 1.268) 1.944 3.510 ( -1.729 4.099 0.554) 4.483 3.699 ( 8.064 -3.360 -13.271) 15.888 3.936 ( -1.298 -8.018 3.412) 8.810 10.559 ( -0.614 0.070 -0.732) 0.958 10.584 ( 0.519 -0.402 0.560) 0.863 10.886 ( -0.440 -0.119 -0.596) 0.751 10.922 ( 0.488 0.092 0.294) 0.577 14.551 ( 0.096 0.146 -1.549) 1.559 14.657 ( -1.378 0.360 3.735) 3.998 33.467 ( 1.750 0.368 -6.148) 6.403 33.987 ( 2.933 5.882 9.690) 11.709 ======================= Grid point 121 (55/93) ======================= q-point: (-0.25 -0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -13.386 -0.000 -11.226) 17.470 0.627 ( -8.413 -0.000 -1.811) 8.606 0.794 ( -4.001 -0.000 -2.986) 4.992 0.959 ( 2.349 0.000 -0.964) 2.539 1.104 ( -10.421 -0.000 -1.016) 10.470 1.231 ( -0.935 -0.000 -0.989) 1.362 1.286 ( 4.391 0.000 -0.470) 4.416 1.310 ( -3.631 -0.000 2.368) 4.335 1.349 ( 4.185 0.000 5.155) 6.640 1.433 ( -1.940 -0.000 1.623) 2.529 1.443 ( -1.275 -0.000 -0.317) 1.313 1.625 ( 0.132 0.000 -4.454) 4.456 1.774 ( -0.716 -0.000 2.047) 2.168 1.791 ( -2.053 -0.000 -0.461) 2.104 2.065 ( 0.384 0.000 1.609) 1.654 2.144 ( 1.783 0.000 2.571) 3.129 2.214 ( 1.034 0.000 -3.399) 3.553 2.377 ( 6.320 0.000 -2.608) 6.837 2.512 ( -7.029 -0.000 3.255) 7.745 2.555 ( 2.232 0.000 3.026) 3.760 2.902 ( 1.259 0.000 3.481) 3.702 2.955 ( -1.230 -0.000 -2.831) 3.086 3.277 ( 1.722 0.000 -1.448) 2.250 3.398 ( -0.034 -0.000 2.389) 2.389 3.459 ( 0.943 0.000 3.599) 3.721 3.591 ( -5.050 -0.000 -8.845) 10.185 3.688 ( 4.310 0.000 -14.179) 14.819 3.753 ( 4.480 0.000 9.987) 10.945 10.560 ( -0.603 -0.000 -0.684) 0.912 10.577 ( 0.137 0.000 0.608) 0.624 10.884 ( -0.392 -0.000 -0.610) 0.726 10.923 ( 0.558 0.000 0.184) 0.587 14.552 ( 0.075 0.000 -1.612) 1.614 14.664 ( -1.220 -0.000 4.172) 4.347 33.472 ( 1.129 0.000 -6.258) 6.359 34.085 ( 7.622 0.000 10.232) 12.759 ======================= Grid point 122 (56/93) ======================= q-point: (-0.12 -0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( -9.323 -5.894 -2.125) 11.233 0.526 ( -11.198 -4.325 -0.942) 12.041 0.762 ( 1.292 0.437 -3.350) 3.617 0.931 ( -15.256 -6.290 1.004) 16.533 1.002 ( 1.939 1.067 -2.098) 3.050 1.197 ( -0.470 2.418 -0.799) 2.590 1.284 ( -1.663 0.294 1.108) 2.020 1.331 ( 1.952 -0.283 -0.939) 2.184 1.386 ( -1.724 2.594 0.596) 3.171 1.409 ( 3.769 1.891 3.463) 5.457 1.448 ( -1.041 -1.655 -0.932) 2.166 1.615 ( 0.997 -0.298 -4.612) 4.728 1.749 ( -2.835 1.132 -0.897) 3.182 1.764 ( -2.102 0.795 1.790) 2.873 2.066 ( -0.288 0.948 2.351) 2.551 2.169 ( 1.466 0.647 -0.241) 1.620 2.223 ( 0.356 -1.805 -0.053) 1.840 2.376 ( -2.783 5.675 -0.793) 6.371 2.461 ( 1.633 1.508 -0.017) 2.223 2.604 ( 0.469 -2.144 1.891) 2.897 2.904 ( -0.085 1.861 0.033) 1.863 2.968 ( 1.929 -2.674 -0.156) 3.300 3.299 ( 2.092 0.512 1.100) 2.418 3.410 ( -0.110 0.214 0.407) 0.473 3.456 ( -1.981 1.349 0.510) 2.450 3.497 ( -3.706 0.442 -1.331) 3.962 3.691 ( 7.650 -3.135 -14.087) 16.334 3.888 ( 2.548 -5.141 6.716) 8.833 10.552 ( -0.206 0.044 -0.461) 0.507 10.587 ( 0.493 -0.603 0.340) 0.850 10.876 ( -0.609 -0.030 -0.283) 0.672 10.925 ( -0.198 0.060 -0.125) 0.241 14.550 ( 0.622 0.051 -1.361) 1.497 14.658 ( -2.218 0.589 3.858) 4.489 33.460 ( 1.551 -0.121 -5.899) 6.101 34.173 ( 4.267 8.006 10.097) 13.573 ======================= Grid point 130 (57/93) ======================= q-point: (-0.12 -0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.244 ( -4.701 -0.000 10.763) 11.745 0.360 ( -11.171 -0.000 5.163) 12.306 0.630 ( -21.675 -0.000 4.479) 22.133 0.802 ( 6.004 0.000 -4.326) 7.400 1.049 ( 3.704 0.000 -1.582) 4.027 1.198 ( -1.226 -0.000 -1.080) 1.634 1.274 ( -0.564 -0.000 -0.196) 0.597 1.307 ( -5.395 -0.000 0.364) 5.407 1.383 ( 0.278 0.000 0.201) 0.343 1.432 ( 0.256 0.000 -4.307) 4.315 1.466 ( 0.998 0.000 1.023) 1.429 1.624 ( 3.029 0.000 -1.163) 3.245 1.716 ( -2.632 -0.000 -1.125) 2.862 1.769 ( -0.570 -0.000 3.919) 3.960 2.069 ( -1.541 -0.000 0.831) 1.751 2.195 ( 0.789 0.000 -2.343) 2.472 2.204 ( 0.593 0.000 0.991) 1.155 2.288 ( -9.857 -0.000 -1.140) 9.923 2.561 ( 4.119 0.000 -10.995) 11.741 2.576 ( -1.636 -0.000 0.847) 1.843 2.920 ( 1.137 0.000 -0.476) 1.233 2.976 ( 2.176 0.000 2.162) 3.068 3.354 ( 1.208 0.000 2.278) 2.578 3.416 ( -0.308 -0.000 3.656) 3.669 3.427 ( 0.764 0.000 0.929) 1.203 3.472 ( -1.194 -0.000 0.742) 1.406 3.669 ( 6.720 0.000 -13.910) 15.449 3.912 ( -0.611 -0.000 10.633) 10.650 10.550 ( 0.106 0.000 -0.188) 0.216 10.587 ( 0.203 0.000 0.177) 0.270 10.867 ( -0.572 -0.000 0.119) 0.584 10.918 ( -0.685 -0.000 -0.161) 0.703 14.555 ( 0.943 0.000 -0.975) 1.356 14.646 ( -2.941 -0.000 2.917) 4.142 33.458 ( 2.460 0.000 -4.300) 4.954 34.351 ( 5.367 0.000 2.632) 5.978 ======================= Grid point 131 (58/93) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -1.678 -0.000 9.883) 10.025 0.567 ( 1.787 0.000 8.691) 8.873 0.837 ( 7.785 0.000 -5.126) 9.321 0.899 ( -3.329 -0.000 -7.056) 7.802 1.056 ( 7.150 0.000 10.872) 13.012 1.146 ( -6.458 -0.000 -0.504) 6.478 1.232 ( 1.791 0.000 5.209) 5.508 1.257 ( 3.452 0.000 4.074) 5.340 1.272 ( -3.087 -0.000 -3.351) 4.556 1.385 ( -0.388 -0.000 1.418) 1.470 1.404 ( -1.115 -0.000 -1.080) 1.552 1.555 ( -1.403 -0.000 -11.923) 12.005 1.762 ( 1.370 0.000 3.896) 4.130 1.848 ( -1.988 -0.000 -2.795) 3.430 1.945 ( 0.882 0.000 0.875) 1.242 1.989 ( -2.205 -0.000 -2.801) 3.565 2.076 ( -4.191 -0.000 -2.058) 4.669 2.077 ( 3.575 0.000 -1.888) 4.043 2.421 ( 2.545 0.000 3.933) 4.685 2.494 ( -2.544 -0.000 -2.630) 3.659 3.012 ( 0.279 0.000 2.001) 2.021 3.039 ( -0.289 -0.000 -0.300) 0.416 3.370 ( 1.734 0.000 1.263) 2.145 3.399 ( -2.743 -0.000 -0.980) 2.913 3.420 ( -0.618 -0.000 -0.585) 0.851 3.426 ( 0.856 0.000 -0.627) 1.061 4.056 ( -14.469 -0.000 8.706) 16.887 4.238 ( 20.288 0.000 -7.518) 21.636 10.566 ( 0.477 0.000 0.488) 0.683 10.577 ( -0.463 -0.000 -0.479) 0.666 10.889 ( 0.141 0.000 1.282) 1.290 10.918 ( 0.595 0.000 -1.312) 1.440 14.583 ( -2.646 -0.000 0.163) 2.651 14.584 ( 2.443 0.000 0.088) 2.445 33.628 ( 12.385 0.000 3.820) 12.961 33.713 ( -21.589 -0.000 -3.681) 21.900 ======================= Grid point 132 (59/93) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 1.445 -0.619 6.143) 6.341 0.666 ( 5.936 -1.420 5.468) 8.195 0.830 ( -0.926 -0.264 -9.559) 9.608 0.908 ( 6.197 -0.189 -4.674) 7.764 1.058 ( -4.398 1.670 0.310) 4.715 1.161 ( 2.457 2.077 1.497) 3.549 1.234 ( 1.260 0.047 0.616) 1.403 1.246 ( 1.434 2.664 0.435) 3.056 1.361 ( 0.261 -2.641 5.304) 5.931 1.394 ( -1.777 -1.798 1.414) 2.897 1.400 ( 2.001 -3.226 3.961) 5.486 1.511 ( -0.323 -3.831 -10.830) 11.492 1.788 ( -0.860 1.553 -0.047) 1.775 1.805 ( 0.860 0.504 1.091) 1.478 1.959 ( -0.709 -0.031 -0.354) 0.793 2.009 ( 2.659 -2.600 0.838) 3.812 2.028 ( -1.628 0.409 -1.421) 2.199 2.145 ( 7.047 -1.372 0.063) 7.179 2.440 ( -2.696 1.071 -3.391) 4.463 2.479 ( 3.686 0.017 3.642) 5.182 3.012 ( -1.307 1.204 1.045) 2.062 3.024 ( -0.774 0.215 -0.035) 0.804 3.346 ( -3.413 1.061 -0.116) 3.576 3.398 ( 0.948 -0.567 0.303) 1.146 3.411 ( 0.467 0.768 -0.273) 0.939 3.446 ( 3.031 0.621 0.271) 3.105 3.875 ( -17.760 -0.455 4.831) 18.411 4.371 ( 8.051 1.629 -9.401) 12.484 10.570 ( -0.651 -0.317 -0.627) 0.958 10.575 ( 0.349 -0.192 0.526) 0.660 10.898 ( 0.509 0.076 1.021) 1.143 10.914 ( 0.235 0.375 -1.646) 1.705 14.560 ( -1.282 -0.121 -0.209) 1.305 14.623 ( 3.115 -0.019 0.615) 3.175 33.469 ( -13.289 0.210 1.077) 13.334 33.804 ( 11.105 1.376 7.310) 13.366 ======================= Grid point 133 (60/93) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 2.345 -0.818 2.789) 3.735 0.740 ( 3.555 0.585 -3.274) 4.868 0.850 ( 5.692 -3.498 -3.964) 7.768 0.929 ( -3.761 -1.111 -0.613) 3.970 1.007 ( 2.215 2.797 -0.214) 3.574 1.138 ( -0.104 1.369 -0.739) 1.559 1.226 ( 3.032 4.883 0.340) 5.758 1.262 ( 2.318 0.817 1.622) 2.945 1.381 ( -3.558 -4.575 -3.058) 6.553 1.388 ( -1.575 -0.742 0.915) 1.967 1.499 ( 2.140 -4.108 -5.157) 6.932 1.560 ( 1.207 -3.566 1.468) 4.041 1.731 ( -1.388 1.648 -2.547) 3.336 1.824 ( 1.067 2.535 1.876) 3.330 1.949 ( -0.385 0.584 0.453) 0.833 2.030 ( 1.878 -1.631 0.604) 2.560 2.098 ( 4.057 -3.134 5.206) 7.306 2.271 ( 5.181 -2.710 2.229) 6.258 2.362 ( -3.628 1.730 -3.960) 5.642 2.551 ( 4.710 -0.642 2.735) 5.485 2.953 ( -3.883 1.576 -0.619) 4.237 3.019 ( 0.104 0.942 0.883) 1.295 3.286 ( -3.184 1.368 0.391) 3.488 3.400 ( 0.154 0.440 -1.693) 1.756 3.417 ( 1.054 0.748 0.863) 1.554 3.492 ( 4.535 0.058 -0.244) 4.542 3.691 ( -14.552 -1.709 2.396) 14.847 4.342 ( 0.039 3.408 -7.485) 8.225 10.561 ( -0.768 -0.245 -0.723) 1.082 10.585 ( 0.239 -0.249 0.594) 0.687 10.902 ( -0.089 0.478 -1.257) 1.347 10.910 ( 0.782 0.063 0.655) 1.022 14.546 ( -1.087 -0.103 -0.417) 1.169 14.665 ( 2.697 0.079 1.132) 2.926 33.371 ( -4.367 -1.013 0.418) 4.502 33.925 ( 6.554 2.883 7.564) 10.416 ======================= Grid point 134 (61/93) ======================= q-point: ( 0.38 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 2.323 -0.145 -0.952) 2.515 0.778 ( 3.410 -0.671 -3.784) 5.137 0.854 ( -3.841 0.525 -0.965) 3.995 0.960 ( 3.972 -1.737 -2.151) 4.839 1.026 ( 1.688 -0.437 3.761) 4.146 1.134 ( 0.838 -0.299 0.477) 1.010 1.196 ( 1.443 4.160 0.942) 4.502 1.290 ( 2.486 0.875 1.275) 2.928 1.337 ( -4.397 -0.627 -0.487) 4.468 1.414 ( 0.014 -2.820 -2.371) 3.684 1.551 ( 1.609 -0.544 -3.528) 3.915 1.570 ( -1.455 -2.872 -5.271) 6.177 1.704 ( 0.011 0.431 -1.803) 1.854 1.786 ( -0.381 3.655 1.276) 3.890 1.948 ( 0.960 -0.011 1.202) 1.538 2.097 ( 3.334 -1.508 0.695) 3.725 2.193 ( -0.353 1.530 0.902) 1.810 2.279 ( -2.563 -2.486 0.964) 3.698 2.368 ( 2.452 -1.986 3.033) 4.376 2.639 ( 3.823 -1.730 3.073) 5.201 2.893 ( -2.802 -0.021 0.093) 2.803 3.009 ( 0.485 1.446 0.297) 1.554 3.241 ( -1.687 0.603 0.183) 1.801 3.385 ( -0.725 0.055 -1.831) 1.970 3.411 ( -0.205 0.934 -0.802) 1.248 3.548 ( 3.203 -0.152 -0.463) 3.240 3.586 ( -5.015 -1.019 1.575) 5.355 4.242 ( -2.979 3.839 -4.319) 6.502 10.551 ( -0.596 -0.100 -0.573) 0.833 10.593 ( 0.216 -0.153 0.466) 0.536 10.889 ( -0.208 0.342 -0.806) 0.900 10.921 ( 0.652 0.035 0.447) 0.791 14.532 ( -0.778 -0.088 -0.438) 0.897 14.696 ( 1.305 0.103 1.378) 1.900 33.358 ( -0.303 -0.976 -1.090) 1.494 33.976 ( 2.303 2.052 5.632) 6.422 ======================= Grid point 135 (62/93) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -0.135 0.924 -1.890) 2.108 0.765 ( 0.241 1.624 0.930) 1.887 0.829 ( -0.959 1.385 -1.591) 2.317 0.954 ( 0.157 3.794 -0.332) 3.811 1.083 ( 0.658 -1.023 3.368) 3.581 1.172 ( 2.287 -2.602 0.818) 3.559 1.201 ( 0.638 -1.800 -0.258) 1.927 1.299 ( -0.168 0.170 -2.224) 2.237 1.309 ( 1.377 0.894 0.465) 1.706 1.426 ( -1.058 -1.070 -1.373) 2.037 1.507 ( -1.918 -0.164 -2.973) 3.542 1.563 ( -3.610 2.268 -0.803) 4.338 1.679 ( -0.155 0.458 -1.238) 1.329 1.769 ( 0.041 -0.394 0.699) 0.803 2.006 ( 4.271 -3.498 -0.651) 5.559 2.087 ( -1.839 2.312 -2.542) 3.898 2.185 ( 0.990 -1.249 0.977) 1.870 2.266 ( -1.369 0.826 -0.637) 1.721 2.451 ( 1.276 -2.062 3.365) 4.147 2.697 ( -0.586 -0.938 2.704) 2.922 2.880 ( -1.282 -0.957 1.185) 1.991 3.003 ( 1.473 0.966 -0.585) 1.856 3.233 ( 0.689 -0.407 -0.618) 1.011 3.365 ( -0.953 -0.192 -1.948) 2.177 3.395 ( -0.680 -0.390 -0.591) 0.982 3.538 ( -3.490 -0.580 3.234) 4.793 3.618 ( 7.747 1.789 -4.227) 9.004 4.149 ( -2.758 2.540 0.547) 3.789 10.545 ( -0.198 -0.043 -0.298) 0.360 10.599 ( 0.326 0.043 0.147) 0.361 10.881 ( -0.266 0.129 -0.274) 0.403 10.928 ( 0.132 0.018 0.213) 0.251 14.526 ( -0.033 -0.086 -0.397) 0.408 14.708 ( -0.502 -0.029 1.441) 1.526 33.366 ( 1.189 -0.242 -2.051) 2.383 34.002 ( -0.484 -1.475 3.364) 3.705 ======================= Grid point 136 (63/93) ======================= q-point: (-0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -1.908 2.046 1.418) 3.136 0.713 ( -4.770 3.502 1.960) 6.234 0.783 ( 1.724 6.349 3.838) 7.616 0.932 ( 2.278 0.245 -1.062) 2.525 1.103 ( -0.900 -2.556 -1.232) 2.976 1.168 ( -3.336 3.651 -0.586) 4.980 1.235 ( -1.150 -1.942 -1.816) 2.897 1.290 ( -1.158 1.794 -0.498) 2.193 1.338 ( 3.556 -1.948 -0.107) 4.056 1.394 ( -2.312 0.174 -0.481) 2.368 1.474 ( -1.841 2.719 1.135) 3.474 1.515 ( 1.351 -2.507 0.050) 2.849 1.671 ( -1.416 -0.634 0.800) 1.745 1.790 ( -0.332 -2.354 1.084) 2.613 2.031 ( -1.520 -1.251 -5.082) 5.450 2.101 ( -1.134 -1.711 -0.455) 2.103 2.194 ( 2.964 -0.461 -0.555) 3.050 2.283 ( 3.081 -0.206 1.158) 3.298 2.447 ( -2.607 1.695 -2.021) 3.709 2.668 ( -5.156 0.500 0.678) 5.225 2.886 ( 0.063 -0.560 0.971) 1.122 3.014 ( 1.675 0.408 -0.575) 1.817 3.264 ( 2.536 -1.616 -1.300) 3.276 3.354 ( -0.086 -0.019 -0.238) 0.254 3.400 ( -0.754 -1.919 -0.030) 2.062 3.513 ( -3.167 -0.113 2.062) 3.781 3.678 ( 11.610 4.325 -5.612) 13.601 4.123 ( -1.207 0.049 6.007) 6.128 10.545 ( 0.228 -0.024 0.009) 0.230 10.601 ( 0.419 0.313 -0.269) 0.588 10.877 ( -0.283 -0.057 0.291) 0.410 10.926 ( -0.426 0.008 0.009) 0.426 14.530 ( 0.726 -0.057 -0.279) 0.780 14.698 ( -2.264 -0.296 1.294) 2.624 33.376 ( 2.437 0.557 -2.516) 3.547 34.038 ( -3.172 -5.933 0.602) 6.755 ======================= Grid point 137 (64/93) ======================= q-point: (-0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -5.905 3.265 8.240) 10.650 0.663 ( -1.071 3.868 5.888) 7.126 0.730 ( 0.789 3.254 -0.247) 3.357 0.955 ( 0.982 1.989 1.057) 2.457 1.054 ( -4.518 4.226 3.565) 7.140 1.129 ( 0.775 -3.103 -3.316) 4.607 1.173 ( -1.279 2.511 0.652) 2.892 1.281 ( -2.719 -2.576 -1.927) 4.212 1.365 ( 0.288 0.662 -1.022) 1.251 1.397 ( -0.682 -0.564 -0.571) 1.053 1.441 ( 1.351 2.003 -0.814) 2.549 1.587 ( 2.591 -2.747 0.572) 3.819 1.677 ( -0.886 -1.855 1.893) 2.794 1.828 ( -0.254 -2.713 2.324) 3.582 2.006 ( -2.267 -1.257 -3.992) 4.760 2.060 ( -2.150 0.275 -3.162) 3.834 2.218 ( -2.433 0.493 -1.870) 3.108 2.304 ( -1.144 3.655 -1.171) 4.005 2.359 ( -0.857 0.893 -4.442) 4.611 2.584 ( -5.607 0.055 -0.525) 5.632 2.921 ( 2.343 -1.591 1.859) 3.388 3.027 ( 1.088 0.178 0.123) 1.109 3.313 ( 2.193 -1.608 -1.827) 3.276 3.365 ( 0.288 -1.319 1.486) 2.008 3.420 ( -0.538 -1.979 0.123) 2.055 3.481 ( -3.328 -0.472 0.956) 3.495 3.770 ( 18.641 6.551 -4.706) 20.311 4.150 ( -2.385 -1.137 9.370) 9.735 10.550 ( 0.493 0.029 0.264) 0.560 10.598 ( 0.263 0.588 -0.595) 0.877 10.877 ( -0.224 -0.145 0.838) 0.880 10.919 ( -0.539 -0.039 -0.127) 0.555 14.542 ( 1.193 0.001 -0.147) 1.202 14.670 ( -3.631 -0.466 0.824) 3.752 33.401 ( 5.025 0.797 -2.155) 5.525 34.060 ( -8.150 -8.440 -3.912) 12.368 ======================= Grid point 138 (65/93) ======================= q-point: (-0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -3.013 0.615 10.395) 10.840 0.575 ( -7.050 4.259 10.290) 13.180 0.760 ( 6.517 -0.510 -4.492) 7.931 0.946 ( 1.898 5.156 14.388) 15.401 0.983 ( -1.674 0.095 -6.864) 7.066 1.170 ( 3.095 0.402 3.824) 4.936 1.181 ( -1.252 -3.912 -0.874) 4.200 1.252 ( -2.992 0.041 -1.035) 3.167 1.332 ( -2.474 0.420 -3.741) 4.504 1.386 ( 0.030 0.942 1.768) 2.004 1.426 ( 0.065 1.387 -1.269) 1.881 1.615 ( 0.423 0.409 -5.475) 5.507 1.717 ( 0.876 -1.991 3.149) 3.827 1.864 ( -0.897 -1.867 0.189) 2.080 1.965 ( -2.096 0.380 -1.610) 2.670 2.035 ( -0.772 -1.055 -3.124) 3.386 2.106 ( -3.844 3.955 -6.821) 8.772 2.170 ( -6.827 2.488 -1.936) 7.520 2.376 ( 2.167 -0.119 1.769) 2.800 2.534 ( -3.213 -0.845 -1.378) 3.596 2.983 ( 1.633 -1.375 2.186) 3.056 3.037 ( 0.570 0.028 0.148) 0.589 3.343 ( 1.884 0.006 0.277) 1.904 3.399 ( 0.115 -2.286 -0.615) 2.370 3.430 ( -0.387 -0.513 -0.942) 1.140 3.448 ( -3.477 -0.665 0.134) 3.542 3.970 ( 25.030 3.275 -3.206) 25.446 4.150 ( -7.558 -0.690 10.366) 12.847 10.558 ( 0.545 0.076 0.414) 0.689 10.588 ( -0.156 0.551 -0.575) 0.812 10.882 ( -0.089 -0.112 1.229) 1.238 10.916 ( 0.090 -0.144 -0.477) 0.507 14.559 ( 1.617 0.050 -0.089) 1.620 14.626 ( -4.025 -0.190 0.337) 4.044 33.478 ( 9.215 0.246 -0.146) 9.219 33.971 ( -16.950 -5.570 -7.885) 19.506 ======================= Grid point 140 (66/93) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 3.556 0.000 2.715) 4.473 0.789 ( 2.318 0.000 -10.299) 10.556 0.792 ( 11.022 0.000 1.331) 11.102 0.903 ( -2.870 -0.000 -2.500) 3.806 1.060 ( 2.635 0.000 -1.640) 3.103 1.188 ( -2.520 -0.000 -0.881) 2.669 1.274 ( 4.492 0.000 2.854) 5.322 1.279 ( -0.960 -0.000 2.757) 2.919 1.287 ( -2.649 -0.000 -9.352) 9.720 1.383 ( 0.679 0.000 3.294) 3.363 1.453 ( 2.376 0.000 -7.813) 8.166 1.481 ( 3.916 0.000 10.525) 11.229 1.764 ( -1.791 -0.000 -2.128) 2.781 1.856 ( 2.772 0.000 3.654) 4.587 1.977 ( 0.775 0.000 2.616) 2.728 2.020 ( 1.006 0.000 -2.017) 2.254 2.026 ( 2.588 0.000 2.198) 3.395 2.225 ( 6.691 0.000 0.499) 6.709 2.392 ( -3.355 -0.000 -3.746) 5.028 2.541 ( 3.032 0.000 3.327) 4.501 2.982 ( -4.272 -0.000 -0.521) 4.304 3.030 ( 0.332 0.000 1.011) 1.064 3.307 ( -3.651 -0.000 0.412) 3.674 3.417 ( 0.032 0.000 0.089) 0.094 3.418 ( 2.043 0.000 0.621) 2.135 3.498 ( 3.955 0.000 0.281) 3.965 3.652 ( -15.931 -0.000 -0.352) 15.934 4.384 ( -0.514 -0.000 -8.774) 8.789 10.557 ( -0.614 -0.000 -0.454) 0.764 10.581 ( 0.336 0.000 0.419) 0.537 10.909 ( -0.170 -0.000 -1.657) 1.665 10.911 ( 0.733 0.000 0.732) 1.036 14.545 ( -1.011 -0.000 -0.335) 1.065 14.668 ( 2.875 0.000 1.383) 3.191 33.358 ( -4.694 -0.000 0.640) 4.738 33.973 ( 6.108 0.000 10.434) 12.090 ======================= Grid point 141 (67/93) ======================= q-point: ( 0.25 0.12 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 3.338 0.474 -0.902) 3.490 0.793 ( 6.647 0.904 -8.427) 10.770 0.837 ( -1.545 -1.167 -7.382) 7.631 0.944 ( 6.112 0.301 1.255) 6.246 1.057 ( 0.230 1.888 3.206) 3.727 1.145 ( -0.561 1.305 -1.058) 1.771 1.255 ( -0.879 -2.024 -4.938) 5.409 1.276 ( -2.013 -1.937 1.857) 3.355 1.327 ( 2.880 2.368 1.582) 4.050 1.399 ( 1.849 1.425 1.938) 3.034 1.484 ( 5.893 -1.659 -6.762) 9.122 1.557 ( -0.273 -1.152 3.476) 3.672 1.734 ( -0.131 1.256 -0.822) 1.507 1.878 ( 0.426 2.538 1.069) 2.786 1.989 ( 1.420 2.044 3.299) 4.133 2.034 ( 2.255 -1.215 0.624) 2.636 2.123 ( 3.631 -4.593 5.177) 7.815 2.299 ( -1.472 1.580 -0.089) 2.161 2.330 ( 1.580 -0.880 -1.760) 2.524 2.587 ( 0.716 -1.439 2.779) 3.211 2.907 ( -5.381 0.665 -0.152) 5.424 3.037 ( 0.843 0.543 0.153) 1.014 3.259 ( -3.551 0.550 1.007) 3.732 3.404 ( -1.059 1.091 -0.849) 1.742 3.442 ( 0.746 1.030 0.363) 1.323 3.507 ( -5.376 -2.100 -0.515) 5.794 3.559 ( 4.067 -0.816 -1.446) 4.393 4.299 ( -5.324 0.787 -7.228) 9.012 10.549 ( -0.423 -0.052 -0.349) 0.551 10.588 ( 0.368 -0.152 0.278) 0.486 10.897 ( -0.424 0.187 -1.166) 1.255 10.922 ( 0.642 0.026 0.452) 0.786 14.531 ( -0.842 -0.026 -0.253) 0.879 14.703 ( 1.508 0.236 1.729) 2.306 33.339 ( 0.674 -0.401 -0.950) 1.232 34.043 ( -0.222 1.997 9.425) 9.637 ======================= Grid point 142 (68/93) ======================= q-point: ( 0.38 0.12 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 3.715 0.895 -3.201) 4.985 0.801 ( -0.324 0.583 -2.663) 2.745 0.850 ( 6.359 -0.735 -5.696) 8.569 0.952 ( -0.038 -0.929 -5.867) 5.941 1.108 ( 4.824 2.705 6.294) 8.378 1.132 ( -0.011 -0.494 0.922) 1.046 1.244 ( -2.854 -1.313 1.083) 3.323 1.274 ( -1.316 0.420 0.405) 1.440 1.315 ( 1.345 2.586 -0.279) 2.928 1.422 ( 2.233 0.625 1.616) 2.826 1.532 ( -2.570 1.123 -1.727) 3.294 1.568 ( 7.070 -1.049 -5.218) 8.850 1.718 ( 0.547 1.966 -0.040) 2.041 1.826 ( -1.790 3.527 0.304) 3.967 1.996 ( 2.341 2.116 2.076) 3.777 2.096 ( 0.409 -3.928 1.091) 4.097 2.190 ( -3.110 4.606 -3.132) 6.379 2.250 ( 2.285 -3.619 2.708) 5.064 2.391 ( 2.108 -1.148 3.916) 4.594 2.625 ( -2.403 -3.551 3.165) 5.330 2.855 ( -2.731 -0.795 1.454) 3.195 3.037 ( 1.362 1.304 -0.913) 2.095 3.223 ( -1.546 -0.222 0.146) 1.568 3.367 ( -1.253 0.403 -1.511) 2.004 3.421 ( -0.526 1.767 0.845) 2.029 3.506 ( -1.803 -1.653 1.695) 2.976 3.630 ( 7.432 -0.652 -4.375) 8.649 4.180 ( -7.154 0.068 -4.581) 8.495 10.545 ( -0.084 0.023 -0.166) 0.187 10.596 ( 0.444 -0.173 0.051) 0.480 10.884 ( -0.531 0.136 -0.574) 0.794 10.929 ( 0.169 0.047 0.195) 0.262 14.524 ( -0.120 -0.072 -0.169) 0.219 14.714 ( -0.210 0.420 1.583) 1.651 33.360 ( 2.528 -0.191 -1.802) 3.110 34.017 ( -4.628 1.928 6.471) 8.186 ======================= Grid point 143 (69/93) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 0.899 2.531 -1.372) 3.016 0.821 ( 4.810 1.455 -1.316) 5.195 0.876 ( 2.016 3.390 -1.095) 4.093 0.947 ( 0.016 -2.556 -4.096) 4.828 1.115 ( -0.134 3.036 0.985) 3.195 1.184 ( 2.062 -3.130 1.745) 4.134 1.205 ( 0.189 3.748 -0.399) 3.774 1.272 ( -1.016 -1.151 0.039) 1.536 1.297 ( -1.296 -0.883 -2.308) 2.790 1.442 ( 1.946 1.656 1.323) 2.878 1.486 ( -0.689 0.300 0.392) 0.848 1.602 ( 1.777 4.943 1.550) 5.477 1.696 ( 0.811 1.811 -0.441) 2.033 1.762 ( -2.453 1.185 0.470) 2.764 2.013 ( 1.278 0.158 -2.024) 2.399 2.087 ( -0.610 1.430 -1.366) 2.069 2.175 ( 1.202 -2.079 0.178) 2.408 2.282 ( 1.506 0.664 0.328) 1.678 2.450 ( 0.238 -1.317 3.055) 3.335 2.629 ( -6.467 -3.166 2.546) 7.637 2.861 ( -0.822 -1.285 2.835) 3.219 3.035 ( 2.188 1.208 -2.325) 3.414 3.229 ( 0.952 -1.165 -0.739) 1.676 3.352 ( -0.091 0.017 -0.161) 0.185 3.396 ( -0.546 1.476 1.096) 1.917 3.499 ( -3.100 -0.854 1.497) 3.547 3.728 ( 10.932 -0.389 -7.058) 13.018 4.091 ( -6.506 -2.240 0.246) 6.885 10.545 ( 0.312 0.063 0.106) 0.335 10.604 ( 0.529 -0.083 -0.327) 0.627 10.876 ( -0.496 -0.025 0.006) 0.497 10.927 ( -0.400 0.051 -0.054) 0.407 14.529 ( 0.784 -0.056 -0.087) 0.791 14.702 ( -1.795 0.484 1.287) 2.261 33.388 ( 3.443 0.347 -2.058) 4.026 33.953 ( -7.206 -0.611 3.854) 8.194 ======================= Grid point 144 (70/93) ======================= q-point: (-0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 1.689 2.826 1.508) 3.621 0.761 ( -0.269 7.012 1.282) 7.134 0.901 ( 1.855 4.560 2.263) 5.418 0.953 ( 2.730 -0.282 -2.879) 3.978 1.066 ( -1.055 0.751 -1.868) 2.273 1.144 ( -3.309 1.648 -4.262) 5.642 1.193 ( -1.233 0.421 -2.467) 2.790 1.266 ( -3.009 -1.904 -2.083) 4.125 1.345 ( 3.490 -3.172 1.504) 4.951 1.442 ( 2.485 4.156 3.186) 5.797 1.496 ( -0.157 0.739 1.430) 1.617 1.560 ( 3.039 4.480 4.888) 7.294 1.666 ( -1.844 1.077 1.799) 2.792 1.762 ( 0.238 -1.868 0.511) 1.951 1.998 ( 0.743 0.838 -2.742) 2.962 2.072 ( -1.823 0.430 -1.128) 2.186 2.189 ( -0.795 -1.401 -1.221) 2.021 2.336 ( 4.429 -0.953 1.153) 4.674 2.424 ( -3.418 2.844 -1.922) 4.845 2.568 ( -8.315 -1.526 0.879) 8.499 2.886 ( 0.367 -1.216 2.850) 3.120 3.038 ( 1.975 0.789 -2.965) 3.649 3.264 ( 1.990 -1.741 -1.157) 2.886 3.358 ( 0.274 -0.028 1.137) 1.170 3.385 ( -0.389 -0.121 1.065) 1.140 3.465 ( -4.098 -0.699 0.764) 4.227 3.859 ( 14.913 0.159 -8.393) 17.113 4.078 ( -5.169 -4.452 5.402) 8.702 10.552 ( 0.592 0.072 0.403) 0.720 10.608 ( 0.465 0.118 -0.816) 0.946 10.873 ( -0.305 -0.178 0.539) 0.644 10.918 ( -0.673 -0.002 -0.250) 0.718 14.543 ( 1.415 0.063 0.015) 1.417 14.670 ( -2.927 0.458 0.944) 3.109 33.424 ( 5.112 0.847 -1.917) 5.525 33.887 ( -9.862 -3.866 1.824) 10.749 ======================= Grid point 145 (71/93) ======================= q-point: (-0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -0.798 6.599 7.759) 10.217 0.748 ( 3.427 3.849 1.844) 5.474 0.777 ( -2.099 6.660 -0.743) 7.022 1.007 ( -2.398 2.413 -6.119) 7.001 1.023 ( 4.228 -0.714 -0.743) 4.352 1.095 ( -1.585 -1.947 -0.411) 2.544 1.174 ( -1.105 -1.656 -1.939) 2.779 1.239 ( -2.646 -0.962 -1.388) 3.139 1.373 ( 1.040 3.772 3.964) 5.570 1.445 ( 0.470 3.480 5.240) 6.307 1.484 ( 1.730 2.427 -0.890) 3.111 1.595 ( 2.866 -0.843 0.783) 3.089 1.679 ( 1.741 -0.822 3.490) 3.986 1.797 ( -0.085 -2.409 0.756) 2.527 1.993 ( 1.437 1.469 -1.426) 2.501 2.025 ( -1.769 0.195 -1.713) 2.470 2.169 ( -3.597 0.032 -2.632) 4.457 2.271 ( -8.066 4.694 -4.133) 10.207 2.393 ( 3.352 1.472 -0.489) 3.694 2.497 ( -4.911 -1.671 -0.088) 5.188 2.934 ( 1.525 -1.936 3.024) 3.901 3.037 ( 0.748 0.119 -2.152) 2.282 3.315 ( 2.673 -2.166 -0.916) 3.560 3.365 ( -0.122 0.027 1.596) 1.601 3.396 ( -0.437 -1.468 0.098) 1.535 3.429 ( -3.057 -0.688 0.439) 3.164 4.028 ( 16.041 -0.226 -6.669) 17.374 4.095 ( -5.750 -3.899 6.543) 9.544 10.561 ( 0.636 0.125 0.626) 0.901 10.603 ( 0.090 0.423 -1.202) 1.277 10.877 ( -0.032 -0.238 0.957) 0.986 10.911 ( -0.375 -0.187 -0.453) 0.617 14.562 ( 1.815 0.204 0.071) 1.827 14.627 ( -3.203 0.389 0.531) 3.270 33.490 ( 8.103 0.650 -0.781) 8.166 33.802 ( -14.002 -5.238 0.042) 14.949 ======================= Grid point 146 (72/93) ======================= q-point: (-0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -1.944 4.672 8.096) 9.547 0.633 ( -0.145 6.074 7.273) 9.477 0.829 ( 8.030 -0.153 -4.461) 9.187 0.907 ( -2.861 1.304 -8.249) 8.828 1.069 ( -0.554 -0.924 3.685) 3.839 1.118 ( 1.171 -1.645 -1.116) 2.307 1.192 ( 0.242 -2.288 0.522) 2.360 1.219 ( -1.379 -1.878 -1.538) 2.792 1.357 ( 2.403 5.285 6.716) 8.878 1.415 ( -1.024 2.334 2.010) 3.246 1.450 ( -0.471 3.448 1.256) 3.700 1.612 ( 1.125 2.637 -7.063) 7.623 1.735 ( 2.234 -1.036 4.216) 4.883 1.816 ( -1.656 -2.018 -1.927) 3.245 1.977 ( 0.207 0.875 0.731) 1.159 2.021 ( 0.099 0.758 -2.260) 2.386 2.092 ( -3.186 1.815 -2.029) 4.191 2.109 ( -1.465 3.357 -2.881) 4.660 2.420 ( 2.747 0.236 2.323) 3.605 2.471 ( -2.509 -1.471 -2.143) 3.612 2.988 ( 0.486 -1.672 2.730) 3.238 3.033 ( -0.433 -0.453 -1.401) 1.535 3.365 ( -1.497 -0.870 0.479) 1.796 3.375 ( 2.263 -2.000 -0.357) 3.041 3.402 ( -0.768 -0.065 0.498) 0.918 3.416 ( 0.158 -0.752 -0.614) 0.984 4.038 ( -12.990 -1.753 8.466) 15.604 4.230 ( 15.962 -1.530 -8.738) 18.261 10.569 ( 0.488 0.199 0.684) 0.864 10.588 ( -0.430 0.602 -1.104) 1.329 10.886 ( 0.235 -0.186 1.142) 1.181 10.911 ( 0.214 -0.454 -0.979) 1.100 14.586 ( 0.174 0.238 0.197) 0.355 14.587 ( -0.150 0.280 0.077) 0.327 33.618 ( 11.221 -0.575 2.396) 11.489 33.654 ( -17.211 -3.098 -0.327) 17.491 ======================= Grid point 149 (73/93) ======================= q-point: ( 0.25 0.25 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( 4.642 0.000 -3.685) 5.927 0.776 ( 1.062 0.000 -9.244) 9.305 0.864 ( 8.095 0.000 -6.401) 10.320 0.920 ( -4.813 -0.000 -3.739) 6.094 1.145 ( 3.005 0.000 3.137) 4.344 1.183 ( 5.271 0.000 4.876) 7.181 1.213 ( -4.864 -0.000 2.523) 5.479 1.234 ( -0.402 -0.000 -2.701) 2.730 1.389 ( 2.514 0.000 2.766) 3.737 1.448 ( 1.523 0.000 1.895) 2.431 1.539 ( -2.739 -0.000 -0.051) 2.740 1.545 ( 10.472 0.000 -7.795) 13.055 1.746 ( 0.503 0.000 1.159) 1.263 1.887 ( -2.162 -0.000 -0.763) 2.292 2.024 ( 0.080 0.000 4.040) 4.041 2.079 ( 1.528 0.000 0.575) 1.633 2.139 ( 2.485 0.000 3.965) 4.679 2.275 ( -1.046 -0.000 -3.298) 3.460 2.375 ( 3.868 0.000 4.036) 5.590 2.568 ( -3.277 -0.000 2.569) 4.165 2.844 ( -4.272 -0.000 1.259) 4.454 3.056 ( 1.779 0.000 -0.939) 2.012 3.222 ( -3.030 -0.000 0.655) 3.100 3.376 ( -1.980 -0.000 -1.966) 2.791 3.457 ( -0.322 -0.000 2.156) 2.180 3.473 ( 0.390 0.000 0.679) 0.784 3.613 ( 6.182 0.000 -3.754) 7.233 4.175 ( -8.713 -0.000 -6.970) 11.158 10.545 ( -0.016 -0.000 -0.076) 0.078 10.593 ( 0.501 0.000 -0.017) 0.502 10.886 ( -0.658 -0.000 -0.726) 0.980 10.930 ( 0.185 0.000 0.189) 0.264 14.523 ( -0.173 -0.000 -0.057) 0.182 14.721 ( -0.180 -0.000 1.781) 1.790 33.357 ( 3.087 0.000 -1.813) 3.580 34.052 ( -6.450 -0.000 8.129) 10.377 ======================= Grid point 150 (74/93) ======================= q-point: ( 0.38 0.25 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 4.405 1.696 -3.333) 5.778 0.796 ( 5.929 -2.311 -7.239) 9.638 0.855 ( -1.393 -0.643 -1.569) 2.195 0.947 ( 5.377 -0.830 -3.705) 6.583 1.133 ( -1.836 1.378 1.572) 2.782 1.185 ( -0.490 0.548 1.031) 1.266 1.220 ( -2.158 -1.701 -1.264) 3.024 1.276 ( 4.484 1.225 4.680) 6.596 1.386 ( -0.322 4.454 0.546) 4.499 1.472 ( 1.946 0.623 2.953) 3.591 1.494 ( -2.655 0.117 -2.049) 3.355 1.653 ( 9.002 0.241 -3.888) 9.808 1.754 ( 0.313 1.045 2.404) 2.640 1.827 ( -3.356 2.271 -0.706) 4.113 2.036 ( -2.113 -1.896 -0.317) 2.857 2.067 ( 1.913 2.693 1.115) 3.486 2.192 ( -0.302 -1.332 -1.646) 2.139 2.270 ( 3.558 0.680 0.060) 3.623 2.435 ( 1.239 0.185 5.843) 5.976 2.544 ( -4.453 -2.179 2.836) 5.711 2.828 ( -0.970 -0.906 3.577) 3.815 3.070 ( 2.361 1.067 -2.286) 3.455 3.201 ( -0.595 -0.784 -0.379) 1.054 3.356 ( -0.245 0.140 -0.378) 0.471 3.450 ( -1.079 1.794 2.278) 3.094 3.477 ( -1.427 -0.532 2.036) 2.542 3.686 ( 7.240 -1.863 -6.535) 9.930 4.032 ( -9.797 -1.625 -5.348) 11.279 10.547 ( 0.351 0.057 0.180) 0.398 10.600 ( 0.528 -0.119 -0.314) 0.626 10.875 ( -0.669 -0.000 -0.194) 0.697 10.928 ( -0.395 0.034 -0.095) 0.407 14.527 ( 0.854 -0.025 0.094) 0.860 14.715 ( -1.586 0.340 1.365) 2.120 33.394 ( 3.934 0.110 -1.866) 4.356 33.968 ( -9.809 0.857 5.528) 11.292 ======================= Grid point 151 (75/93) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 2.585 3.095 -0.348) 4.047 0.889 ( 3.662 -3.312 -2.944) 5.749 0.896 ( 7.266 -0.985 -2.592) 7.777 0.937 ( -1.963 3.863 0.353) 4.348 1.158 ( 0.907 2.070 -0.934) 2.445 1.164 ( -0.323 -2.243 0.390) 2.299 1.216 ( 0.017 -2.415 -0.390) 2.447 1.282 ( -0.470 5.547 -1.754) 5.837 1.295 ( -1.505 3.790 -0.419) 4.099 1.474 ( -0.562 -1.594 0.664) 1.816 1.505 ( 2.598 1.336 2.702) 3.979 1.693 ( -0.597 1.613 1.136) 2.061 1.743 ( -0.016 2.432 2.426) 3.435 1.766 ( 1.470 4.192 1.098) 4.576 2.030 ( 1.295 0.566 -0.844) 1.646 2.075 ( 0.182 -0.478 -2.423) 2.476 2.169 ( -0.721 0.557 -2.638) 2.791 2.324 ( 4.122 0.202 2.130) 4.644 2.451 ( -3.467 -1.208 3.273) 4.918 2.526 ( -3.159 -0.142 2.646) 4.123 2.857 ( 0.030 -0.888 4.520) 4.606 3.068 ( 2.359 1.481 -3.795) 4.708 3.222 ( 1.429 -1.571 -0.989) 2.343 3.357 ( 0.376 0.133 0.872) 0.958 3.409 ( -3.066 0.958 0.835) 3.319 3.459 ( -2.294 1.033 1.957) 3.188 3.796 ( 8.784 -4.515 -8.074) 12.757 3.942 ( -7.818 -4.825 -0.702) 9.214 10.554 ( 0.598 0.091 0.457) 0.759 10.606 ( 0.408 -0.165 -0.681) 0.811 10.869 ( -0.409 -0.109 0.309) 0.524 10.919 ( -0.765 0.028 -0.359) 0.846 14.545 ( 1.710 0.073 0.233) 1.727 14.686 ( -2.509 0.640 0.837) 2.721 33.440 ( 5.038 0.339 -1.541) 5.280 33.847 ( -10.845 0.041 3.381) 11.360 ======================= Grid point 152 (76/93) ======================= q-point: (-0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 2.724 2.784 1.733) 4.263 0.845 ( -1.206 4.928 0.759) 5.129 0.950 ( 1.454 0.292 0.802) 1.686 0.987 ( 5.615 -0.868 -3.110) 6.477 1.092 ( -0.533 5.400 -0.895) 5.500 1.139 ( -2.518 3.512 -2.863) 5.184 1.168 ( -2.726 1.732 -2.568) 4.126 1.199 ( -2.141 1.405 -2.552) 3.615 1.358 ( 4.938 -4.459 1.733) 6.875 1.492 ( -1.348 -1.241 0.472) 1.892 1.536 ( 3.688 1.490 3.100) 5.043 1.659 ( -2.410 0.887 1.465) 2.957 1.701 ( 1.110 5.478 5.914) 8.137 1.774 ( 2.615 1.106 1.210) 3.086 2.034 ( 1.724 1.491 -1.076) 2.521 2.044 ( -1.903 1.038 -3.067) 3.755 2.155 ( -0.037 -0.268 -0.532) 0.597 2.357 ( -2.617 1.715 -0.829) 3.237 2.422 ( -0.775 -0.916 1.492) 1.915 2.484 ( -2.321 2.303 0.917) 3.396 2.893 ( 0.472 -1.078 4.479) 4.631 3.054 ( 1.034 1.198 -4.630) 4.893 3.263 ( 2.301 -1.717 -0.801) 2.981 3.363 ( -3.857 -0.663 0.168) 3.917 3.370 ( 0.674 -0.198 1.156) 1.352 3.424 ( -1.323 0.825 0.736) 1.724 3.936 ( -5.569 -8.016 3.530) 10.380 3.957 ( 9.115 -4.645 -7.656) 12.778 10.564 ( 0.651 0.086 0.728) 0.981 10.607 ( 0.074 -0.082 -1.095) 1.101 10.871 ( 0.020 -0.207 0.706) 0.736 10.907 ( -0.704 -0.082 -0.555) 0.900 14.569 ( 2.168 0.300 0.344) 2.216 14.644 ( -2.813 0.802 0.348) 2.946 33.506 ( 7.059 0.422 -0.916) 7.131 33.725 ( -11.223 -1.065 2.093) 11.466 ======================= Grid point 153 (77/93) ======================= q-point: (-0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -2.815 4.453 5.634) 7.713 0.836 ( 5.187 1.789 -4.895) 7.353 0.873 ( -1.570 8.950 4.939) 10.342 1.003 ( -0.040 4.779 -6.685) 8.218 1.036 ( -1.661 0.272 0.962) 1.939 1.074 ( 1.810 -0.365 -2.356) 2.993 1.144 ( 0.171 -1.029 -0.691) 1.251 1.168 ( -1.482 -1.671 -2.811) 3.590 1.440 ( 1.343 0.312 2.634) 2.972 1.475 ( -0.987 0.883 -0.237) 1.346 1.580 ( 0.655 4.302 4.560) 6.303 1.625 ( 1.989 -1.127 0.530) 2.347 1.720 ( 1.767 0.039 4.362) 4.707 1.791 ( 1.102 0.998 -0.644) 1.621 1.991 ( -1.484 0.775 -1.352) 2.152 2.030 ( 0.497 0.592 -3.176) 3.269 2.152 ( -0.263 2.721 2.993) 4.054 2.235 ( -2.813 4.621 -3.830) 6.628 2.429 ( -3.085 -0.115 1.017) 3.251 2.453 ( 2.727 1.193 -0.609) 3.038 2.939 ( 0.421 -1.687 4.156) 4.505 3.026 ( -0.656 0.136 -3.793) 3.852 3.320 ( 2.237 -1.881 0.107) 2.924 3.328 ( -2.915 -1.701 -0.579) 3.424 3.392 ( 1.174 -0.409 1.252) 1.764 3.415 ( 0.596 0.323 -0.524) 0.857 3.945 ( -10.314 -5.521 7.336) 13.808 4.128 ( 10.111 -6.207 -8.843) 14.797 10.574 ( 0.495 0.123 0.901) 1.036 10.599 ( -0.438 0.142 -1.353) 1.429 10.881 ( 0.414 -0.218 0.924) 1.036 10.900 ( -0.283 -0.325 -0.752) 0.867 14.596 ( 2.353 0.474 0.410) 2.435 14.601 ( -2.247 0.698 -0.082) 2.354 33.598 ( -8.309 -0.847 1.620) 8.508 33.610 ( 6.234 -0.146 0.444) 6.252 ======================= Grid point 154 (78/93) ======================= q-point: (-0.12 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -2.541 4.201 4.915) 6.947 0.745 ( 0.240 5.773 2.000) 6.115 0.887 ( 2.042 3.577 -4.477) 6.084 0.927 ( 6.087 2.208 -4.141) 7.686 1.003 ( -5.353 -1.351 1.335) 5.680 1.116 ( 1.766 -2.438 -2.069) 3.653 1.151 ( -0.591 -2.501 -0.833) 2.702 1.201 ( 2.812 -1.708 0.833) 3.394 1.423 ( -2.407 0.908 0.968) 2.749 1.454 ( 0.444 3.091 0.373) 3.145 1.534 ( 0.172 4.068 4.137) 5.804 1.642 ( 1.100 4.384 -6.257) 7.719 1.746 ( -1.632 -1.240 -0.180) 2.057 1.778 ( 0.399 -0.936 -0.022) 1.017 1.969 ( -1.883 0.310 0.476) 1.967 2.020 ( 1.509 0.231 -1.430) 2.092 2.086 ( -0.282 3.760 2.707) 4.642 2.223 ( 7.136 3.834 0.984) 8.160 2.400 ( -3.160 -1.262 -1.483) 3.712 2.483 ( 4.156 0.380 1.198) 4.342 2.971 ( -1.823 -1.582 1.883) 3.062 3.007 ( -0.668 -0.938 -1.352) 1.776 3.305 ( -3.178 -1.822 -0.156) 3.666 3.380 ( 1.999 -1.345 0.908) 2.575 3.406 ( 0.027 -0.072 -1.234) 1.237 3.436 ( 3.692 -0.081 -0.227) 3.700 3.866 ( -14.520 -1.815 6.301) 15.932 4.276 ( 6.090 -5.714 -8.020) 11.578 10.579 ( -0.413 0.277 -0.215) 0.541 10.583 ( -0.117 0.263 -0.111) 0.308 10.895 ( 0.634 -0.172 0.857) 1.080 10.901 ( 0.079 -0.527 -1.020) 1.151 14.567 ( -1.557 0.385 -0.362) 1.644 14.626 ( 2.825 0.322 0.578) 2.901 33.470 ( -9.505 0.480 1.193) 9.592 33.756 ( 9.984 -1.679 3.679) 10.771 ======================= Grid point 158 (79/93) ======================= q-point: ( 0.38 0.38 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( -0.745 -0.000 1.349) 1.541 0.842 ( 7.450 0.000 -3.754) 8.343 0.851 ( 9.048 0.000 -3.117) 9.570 0.985 ( 1.616 0.000 -1.745) 2.379 1.132 ( -3.364 -0.000 -0.765) 3.450 1.138 ( 0.194 0.000 0.571) 0.603 1.227 ( 1.233 0.000 1.206) 1.725 1.343 ( 1.987 0.000 1.168) 2.304 1.389 ( -2.948 -0.000 -2.321) 3.752 1.452 ( -2.694 -0.000 -1.102) 2.910 1.523 ( 2.612 0.000 2.922) 3.920 1.710 ( -0.957 -0.000 0.212) 0.980 1.771 ( -0.515 -0.000 3.075) 3.118 1.826 ( 2.600 0.000 -1.392) 2.950 2.017 ( 1.470 0.000 0.648) 1.607 2.111 ( 1.724 0.000 -2.683) 3.189 2.153 ( -1.717 -0.000 -1.735) 2.441 2.340 ( 5.843 0.000 0.877) 5.908 2.411 ( -6.704 -0.000 3.777) 7.695 2.546 ( 1.441 0.000 5.076) 5.277 2.845 ( 0.802 0.000 5.363) 5.422 3.097 ( 2.605 0.000 -4.010) 4.782 3.193 ( 0.931 0.000 -0.704) 1.167 3.360 ( 0.555 0.000 0.988) 1.133 3.413 ( -4.852 -0.000 -0.285) 4.861 3.507 ( 0.644 0.000 6.514) 6.545 3.696 ( 1.639 0.000 -8.493) 8.649 3.875 ( -6.675 -0.000 -5.852) 8.877 10.555 ( 0.579 0.000 0.463) 0.741 10.603 ( 0.377 0.000 -0.606) 0.714 10.868 ( -0.460 -0.000 0.227) 0.513 10.919 ( -0.802 -0.000 -0.401) 0.896 14.546 ( 1.850 0.000 0.341) 1.882 14.696 ( -2.433 -0.000 0.830) 2.571 33.444 ( 4.940 0.000 -1.397) 5.134 33.853 ( -11.647 -0.000 3.762) 12.240 ======================= Grid point 159 (80/93) ======================= q-point: ( 0.50 0.38 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 1.978 1.878 1.821) 3.279 0.925 ( 6.529 -0.381 -2.252) 6.916 0.945 ( -1.890 2.347 -0.081) 3.014 0.979 ( 7.488 0.012 0.051) 7.488 1.096 ( -3.433 -2.063 -0.888) 4.103 1.192 ( 3.253 -1.320 0.056) 3.511 1.221 ( 0.574 1.364 -0.014) 1.480 1.316 ( -1.176 2.655 -3.060) 4.218 1.327 ( -2.162 4.188 -0.647) 4.757 1.419 ( -3.472 -3.185 -1.356) 4.903 1.565 ( 2.586 0.628 2.893) 3.931 1.675 ( -2.822 0.426 0.566) 2.910 1.772 ( -0.261 0.931 3.323) 3.461 1.843 ( 0.805 1.441 0.802) 1.835 2.046 ( 0.662 0.606 1.144) 1.454 2.096 ( 0.515 2.169 -2.197) 3.130 2.152 ( 3.447 -0.726 -2.730) 4.457 2.346 ( -7.067 -1.910 1.293) 7.433 2.422 ( 6.210 1.335 3.006) 7.027 2.561 ( -0.496 2.182 3.189) 3.895 2.882 ( 0.685 0.128 5.924) 5.965 3.091 ( 1.050 1.229 -5.509) 5.741 3.222 ( 2.559 -1.229 -0.730) 2.931 3.344 ( -5.400 -0.462 -0.821) 5.481 3.377 ( 1.266 0.451 1.921) 2.344 3.494 ( -1.284 4.685 2.721) 5.568 3.702 ( -4.154 -8.737 -1.409) 9.776 3.839 ( 2.171 -3.171 -7.596) 8.513 10.566 ( 0.592 0.039 0.703) 0.920 10.603 ( 0.044 -0.114 -0.873) 0.882 10.867 ( 0.038 -0.081 0.588) 0.595 10.906 ( -0.853 -0.018 -0.651) 1.074 14.576 ( 2.460 0.147 0.571) 2.530 14.662 ( -2.796 0.389 0.244) 2.833 33.512 ( 6.603 0.086 -0.723) 6.643 33.719 ( -10.838 0.129 2.184) 11.057 ======================= Grid point 160 (81/93) ======================= q-point: (-0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -1.545 3.223 2.965) 4.644 0.884 ( 2.022 2.075 -2.294) 3.696 0.987 ( 0.780 1.212 1.017) 1.764 1.027 ( 1.856 -0.111 -2.612) 3.206 1.098 ( 0.874 -0.355 -0.013) 0.943 1.129 ( -2.601 2.476 -2.441) 4.342 1.201 ( -1.513 6.453 0.555) 6.651 1.234 ( 0.398 5.314 -2.358) 5.828 1.369 ( 4.291 -4.884 2.044) 6.815 1.415 ( -3.695 -4.727 -2.115) 6.362 1.604 ( 2.617 0.510 2.951) 3.977 1.639 ( -2.287 0.633 -0.236) 2.385 1.768 ( -0.678 2.007 4.417) 4.898 1.830 ( 0.950 1.485 0.027) 1.764 2.030 ( 0.040 1.963 -0.591) 2.051 2.054 ( -0.908 1.303 -1.953) 2.518 2.220 ( 6.327 1.837 2.122) 6.922 2.277 ( -6.182 -1.253 -2.228) 6.690 2.475 ( 3.622 3.263 2.996) 5.722 2.511 ( -2.087 2.858 -0.035) 3.539 2.915 ( 0.343 -0.047 5.960) 5.970 3.045 ( -1.265 1.155 -5.657) 5.910 3.278 ( 3.813 -1.321 -0.044) 4.035 3.289 ( -3.946 -1.122 -1.035) 4.230 3.396 ( 1.649 0.829 1.916) 2.661 3.438 ( -0.100 2.033 -1.005) 2.270 3.761 ( -6.754 -7.934 5.530) 11.796 3.928 ( 5.228 -8.095 -8.602) 12.917 10.576 ( 0.438 0.019 0.895) 0.996 10.598 ( -0.412 -0.107 -1.110) 1.189 10.876 ( 0.564 -0.135 0.808) 0.995 10.894 ( -0.545 -0.140 -0.791) 0.971 14.608 ( 2.628 0.426 0.744) 2.764 14.619 ( -2.635 0.593 -0.239) 2.711 33.594 ( -6.912 0.250 1.347) 7.046 33.610 ( 6.542 0.020 -0.095) 6.543 ======================= Grid point 161 (82/93) ======================= q-point: (-0.25 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -3.762 3.426 1.884) 5.426 0.898 ( 2.682 1.996 -2.533) 4.194 0.934 ( -4.102 1.506 2.113) 4.854 1.004 ( -2.395 0.141 -4.087) 4.739 1.067 ( -0.679 6.106 0.496) 6.163 1.099 ( 1.760 2.524 0.592) 3.133 1.149 ( 2.469 1.584 -0.532) 2.981 1.181 ( 2.823 2.733 -1.200) 4.108 1.388 ( -5.536 -4.038 -0.707) 6.889 1.493 ( 3.376 -1.553 0.132) 3.718 1.585 ( -3.075 1.045 -0.817) 3.349 1.656 ( 2.658 -1.025 2.124) 3.553 1.743 ( -1.774 1.127 2.284) 3.104 1.822 ( 0.425 2.576 -2.632) 3.707 1.997 ( -0.753 1.933 0.697) 2.189 2.036 ( 1.625 0.973 -1.448) 2.384 2.178 ( -3.362 1.456 -1.448) 3.939 2.304 ( 5.985 2.538 2.532) 6.977 2.429 ( -1.945 3.495 1.079) 4.143 2.497 ( 2.652 0.995 -0.117) 2.835 2.944 ( -0.704 -0.347 4.761) 4.825 2.991 ( -1.652 0.035 -4.015) 4.342 3.261 ( -2.400 -1.400 -0.835) 2.901 3.349 ( 3.975 -0.992 0.787) 4.172 3.411 ( 0.958 0.711 0.204) 1.210 3.432 ( 2.467 0.046 -1.863) 3.092 3.770 ( -10.003 -5.159 6.729) 13.113 4.074 ( 4.182 -9.415 -6.807) 12.347 10.583 ( -0.143 0.056 0.368) 0.399 10.586 ( -0.467 -0.006 -0.590) 0.752 10.888 ( -0.018 -0.278 -0.466) 0.543 10.892 ( 0.754 -0.158 0.450) 0.892 14.579 ( -2.043 0.486 -0.537) 2.167 14.639 ( 2.607 0.580 0.852) 2.803 33.490 ( -6.922 0.822 0.529) 6.991 33.731 ( 9.614 -0.224 1.371) 9.714 ======================= Grid point 162 (83/93) ======================= q-point: (-0.12 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -1.485 1.882 0.950) 2.579 0.822 ( -0.618 6.245 -1.437) 6.437 0.902 ( -5.340 -2.187 0.890) 5.838 0.963 ( 0.843 2.172 -2.328) 3.294 1.011 ( 1.437 2.842 1.496) 3.519 1.102 ( 2.650 -0.056 -0.645) 2.728 1.159 ( 3.030 1.957 -0.732) 3.681 1.225 ( 3.206 -1.585 1.441) 3.856 1.367 ( -4.279 -2.927 -0.199) 5.188 1.485 ( -1.491 3.119 -1.084) 3.623 1.556 ( 0.169 -0.261 -2.341) 2.361 1.689 ( 0.533 3.944 -3.442) 5.262 1.714 ( -1.893 1.557 -3.605) 4.359 1.745 ( -1.666 -2.055 0.545) 2.701 1.964 ( -1.253 1.982 0.960) 2.533 2.060 ( 3.356 0.159 0.081) 3.361 2.160 ( 1.841 0.375 1.765) 2.578 2.331 ( 0.713 1.672 1.560) 2.396 2.368 ( -0.760 3.360 1.290) 3.678 2.560 ( 6.592 -0.229 1.655) 6.801 2.929 ( -2.678 0.012 -0.125) 2.681 2.986 ( -0.176 -1.285 0.789) 1.518 3.251 ( -1.704 -1.190 -0.263) 2.095 3.396 ( 1.425 -0.501 -0.180) 1.521 3.403 ( 0.211 0.776 -1.396) 1.611 3.481 ( 4.861 -0.954 -1.457) 5.163 3.698 ( -11.809 -1.342 5.584) 13.131 4.198 ( 1.221 -7.588 -5.053) 9.198 10.567 ( -0.917 0.152 -0.958) 1.335 10.590 ( 0.097 0.076 0.799) 0.808 10.889 ( -0.008 -0.431 -0.845) 0.948 10.908 ( 0.912 -0.057 0.655) 1.124 14.550 ( -1.332 0.227 -0.603) 1.480 14.669 ( 2.274 0.377 1.041) 2.530 33.405 ( -3.952 1.353 -0.180) 4.181 33.866 ( 7.706 -1.113 3.459) 8.519 ======================= Grid point 167 (84/93) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 1.347 0.000 2.456) 2.801 0.919 ( -2.657 -0.000 -1.415) 3.011 1.004 ( 6.004 0.000 -1.375) 6.160 1.016 ( -3.398 -0.000 -1.696) 3.798 1.122 ( 8.112 0.000 4.242) 9.154 1.222 ( 2.644 0.000 -0.295) 2.661 1.236 ( -1.977 -0.000 -0.436) 2.024 1.247 ( -7.601 -0.000 -5.923) 9.636 1.332 ( -2.755 -0.000 0.269) 2.768 1.344 ( 0.872 0.000 -0.867) 1.229 1.613 ( 2.326 0.000 2.627) 3.508 1.648 ( -1.813 -0.000 -0.583) 1.905 1.793 ( -0.195 -0.000 4.200) 4.204 1.850 ( -0.558 -0.000 -0.437) 0.709 2.067 ( 0.742 0.000 1.077) 1.308 2.083 ( -1.669 -0.000 -0.757) 1.833 2.239 ( 8.988 0.000 -0.868) 9.030 2.241 ( -7.378 -0.000 -0.502) 7.395 2.532 ( 6.032 0.000 2.773) 6.639 2.557 ( -4.164 -0.000 1.059) 4.297 2.921 ( 0.267 0.000 6.786) 6.791 3.066 ( -1.624 -0.000 -6.190) 6.400 3.258 ( 4.338 0.000 0.015) 4.338 3.274 ( -3.915 -0.000 -1.475) 4.183 3.419 ( 2.474 0.000 3.599) 4.367 3.522 ( -4.116 -0.000 -5.607) 6.956 3.591 ( 0.228 0.000 8.478) 8.481 3.793 ( 0.795 0.000 -9.387) 9.420 10.576 ( 0.386 0.000 0.846) 0.930 10.596 ( -0.376 -0.000 -0.967) 1.037 10.874 ( 0.627 0.000 0.778) 1.000 10.892 ( -0.630 -0.000 -0.832) 1.043 14.614 ( 2.742 0.000 0.897) 2.885 14.628 ( -2.805 -0.000 -0.287) 2.820 33.600 ( -8.615 -0.000 0.879) 8.659 33.609 ( 8.685 0.000 0.102) 8.685 ======================= Grid point 168 (85/93) ======================= q-point: (-0.38 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -3.830 3.193 0.809) 5.051 0.902 ( -1.406 -1.209 -0.467) 1.912 0.970 ( -2.264 1.727 -1.930) 3.440 1.025 ( -4.757 1.522 -3.602) 6.158 1.103 ( 1.418 -0.481 -1.916) 2.432 1.180 ( 3.418 4.090 2.277) 5.796 1.229 ( -4.928 -3.889 -2.206) 6.655 1.264 ( 0.116 0.939 1.141) 1.482 1.311 ( 0.960 2.451 0.899) 2.782 1.395 ( 4.843 -3.090 1.055) 5.841 1.616 ( -1.813 0.794 -1.657) 2.581 1.651 ( 1.736 0.247 2.783) 3.289 1.790 ( -2.006 1.832 2.825) 3.919 1.843 ( 0.281 -0.630 -0.476) 0.837 2.054 ( -0.733 1.826 -0.454) 2.019 2.075 ( 1.335 1.652 0.858) 2.291 2.158 ( -5.438 -1.762 -2.643) 6.298 2.349 ( 7.984 0.431 0.951) 8.052 2.479 ( -5.641 0.575 -1.497) 5.865 2.579 ( 2.726 3.272 1.508) 4.518 2.949 ( -0.433 0.461 6.908) 6.937 3.006 ( -2.273 0.710 -5.164) 5.686 3.233 ( -1.940 -0.695 -1.769) 2.716 3.327 ( 5.213 -0.603 0.745) 5.300 3.441 ( 0.205 1.848 -1.156) 2.189 3.470 ( 2.435 1.759 0.378) 3.028 3.644 ( -3.217 -2.469 6.584) 7.733 3.818 ( 1.286 -8.780 -7.149) 11.395 10.583 ( 0.099 -0.028 0.845) 0.851 10.585 ( -0.699 -0.034 -0.941) 1.173 10.883 ( -0.226 -0.088 -0.813) 0.849 10.889 ( 1.020 -0.053 0.783) 1.287 14.589 ( -2.431 0.228 -0.641) 2.524 14.652 ( 2.575 0.298 1.143) 2.833 33.506 ( -5.962 0.326 -0.173) 5.973 33.734 ( 10.454 0.212 0.823) 10.489 ======================= Grid point 169 (86/93) ======================= q-point: (-0.25 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -4.523 2.707 0.485) 5.293 0.850 ( -8.665 -1.122 -0.128) 8.738 0.894 ( -2.448 -1.003 -1.020) 2.835 0.972 ( -1.515 1.177 -3.333) 3.846 1.145 ( 0.191 4.952 0.408) 4.973 1.157 ( 3.124 -0.644 0.602) 3.246 1.212 ( 0.856 0.716 1.006) 1.502 1.252 ( -0.748 -0.011 -0.485) 0.892 1.288 ( 2.394 4.137 0.219) 4.785 1.495 ( 1.986 -3.523 -0.467) 4.071 1.560 ( -2.715 1.934 -1.972) 3.873 1.661 ( -3.303 -0.670 2.957) 4.483 1.755 ( 1.052 1.679 0.330) 2.009 1.832 ( -1.965 2.046 -2.739) 3.943 2.025 ( 0.533 1.740 1.578) 2.408 2.063 ( 0.824 1.025 -1.939) 2.343 2.139 ( 0.300 -1.023 -0.910) 1.401 2.365 ( -3.549 1.043 -0.645) 3.755 2.472 ( 4.271 1.360 0.686) 4.534 2.556 ( 2.254 1.969 0.430) 3.024 2.946 ( -2.040 0.921 -1.048) 2.471 2.967 ( -0.457 0.010 2.680) 2.719 3.223 ( -0.400 -0.975 -1.315) 1.685 3.395 ( 2.700 0.223 -0.180) 2.716 3.428 ( 2.261 -0.066 -2.830) 3.623 3.476 ( 2.375 2.222 0.148) 3.256 3.637 ( -6.853 -2.368 5.947) 9.378 3.956 ( 2.398 -10.354 -2.473) 10.912 10.569 ( -0.877 0.058 -0.915) 1.269 10.589 ( -0.028 -0.100 0.833) 0.840 10.881 ( 0.043 -0.206 -0.710) 0.741 10.907 ( 1.040 -0.019 0.678) 1.242 14.556 ( -1.670 0.201 -0.765) 1.848 14.682 ( 2.029 0.528 1.288) 2.461 33.434 ( -3.683 0.792 -0.964) 3.888 33.869 ( 10.114 0.916 1.534) 10.270 ======================= Grid point 170 (87/93) ======================= q-point: (-0.12 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -0.764 0.652 0.168) 1.018 0.779 ( -7.016 -2.821 1.024) 7.631 0.879 ( -2.052 2.350 1.028) 3.284 0.906 ( -3.002 -3.117 -2.596) 5.046 1.094 ( 1.089 4.241 1.996) 4.813 1.178 ( 2.431 3.200 1.992) 4.485 1.227 ( 0.532 2.432 -1.770) 3.054 1.255 ( 3.365 -1.127 1.137) 3.726 1.289 ( 1.252 -0.891 -1.788) 2.358 1.486 ( -2.954 2.078 -1.740) 4.009 1.526 ( -0.946 -1.567 -1.649) 2.464 1.628 ( -6.600 -2.887 -1.333) 7.326 1.723 ( -2.146 4.900 -3.271) 6.270 1.765 ( 2.455 1.668 0.351) 2.989 2.013 ( 2.689 4.268 0.305) 5.054 2.077 ( 1.143 -1.402 -1.357) 2.261 2.164 ( 0.963 -1.397 0.174) 1.706 2.307 ( -3.584 0.301 -1.282) 3.818 2.452 ( 1.017 3.555 2.416) 4.417 2.641 ( 5.583 -1.808 1.737) 6.120 2.908 ( -1.609 0.724 -0.446) 1.820 2.980 ( 0.330 -0.452 1.617) 1.711 3.228 ( 0.322 -0.466 -0.818) 0.995 3.390 ( -0.295 0.121 -3.257) 3.273 3.423 ( 0.124 2.275 -0.908) 2.453 3.520 ( 4.434 -1.810 -1.259) 4.952 3.593 ( -6.286 -0.552 4.933) 8.010 4.093 ( 0.793 -7.319 -0.111) 7.362 10.554 ( -0.680 0.108 -0.670) 0.961 10.594 ( 0.044 -0.111 0.579) 0.591 10.881 ( 0.011 -0.232 -0.515) 0.565 10.921 ( 0.680 0.008 0.459) 0.821 14.535 ( -0.808 0.102 -0.658) 1.047 14.701 ( 0.972 0.465 1.388) 1.757 33.384 ( -1.379 0.848 -1.607) 2.281 33.970 ( 6.284 1.607 2.407) 6.918 ======================= Grid point 176 (88/93) ======================= q-point: (-0.38 -0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -6.857 -0.000 0.923) 6.919 0.847 ( -14.057 -0.000 -3.583) 14.507 0.879 ( 0.377 0.000 -2.924) 2.948 0.960 ( -4.684 -0.000 0.010) 4.684 1.131 ( 3.327 0.000 -0.963) 3.463 1.165 ( 1.599 0.000 -1.492) 2.187 1.246 ( -0.911 -0.000 -0.644) 1.115 1.304 ( 3.919 0.000 4.714) 6.130 1.350 ( 1.480 0.000 0.724) 1.647 1.434 ( 3.077 0.000 0.923) 3.212 1.590 ( -1.553 -0.000 -3.078) 3.448 1.663 ( -4.782 -0.000 4.102) 6.300 1.795 ( -0.921 -0.000 1.721) 1.952 1.820 ( -0.704 -0.000 -1.275) 1.456 2.053 ( -0.616 -0.000 -1.195) 1.344 2.091 ( 0.243 0.000 -2.262) 2.275 2.120 ( 2.012 0.000 1.516) 2.519 2.386 ( -6.475 -0.000 -2.314) 6.876 2.452 ( 7.174 0.000 -0.075) 7.174 2.619 ( -0.477 -0.000 -0.831) 0.958 2.960 ( -2.169 -0.000 -4.629) 5.112 2.974 ( -1.179 -0.000 6.693) 6.796 3.207 ( 0.232 0.000 -2.067) 2.080 3.393 ( 4.464 0.000 1.412) 4.682 3.431 ( 0.098 0.000 -6.137) 6.137 3.517 ( -0.526 -0.000 7.323) 7.342 3.677 ( -2.881 -0.000 -8.470) 8.946 3.719 ( 5.533 0.000 7.805) 9.567 10.570 ( -0.820 -0.000 -0.846) 1.178 10.587 ( -0.102 -0.000 0.813) 0.819 10.878 ( 0.065 0.000 -0.701) 0.704 10.907 ( 1.101 0.000 0.696) 1.302 14.559 ( -1.837 -0.000 -0.825) 2.014 14.690 ( 2.022 0.000 1.425) 2.474 33.445 ( -3.553 -0.000 -1.345) 3.799 33.886 ( 11.709 0.000 1.058) 11.757 ======================= Grid point 177 (89/93) ======================= q-point: (-0.25 -0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -10.797 -1.510 1.849) 11.057 0.715 ( -6.476 -0.822 0.230) 6.532 0.875 ( -3.924 -0.079 -1.142) 4.087 0.897 ( -2.511 -0.960 -0.048) 2.689 1.159 ( 0.889 -0.620 -0.635) 1.256 1.205 ( -0.172 2.799 -0.599) 2.867 1.214 ( 3.587 -0.976 -0.983) 3.845 1.332 ( 2.592 3.629 0.978) 4.566 1.369 ( 1.452 2.513 1.589) 3.309 1.469 ( 0.435 -1.681 -0.191) 1.747 1.534 ( -6.376 1.578 -0.036) 6.568 1.569 ( -7.416 -1.370 -0.158) 7.543 1.798 ( -0.062 0.708 -0.388) 0.809 1.814 ( 0.014 0.617 0.183) 0.644 2.066 ( 3.038 0.483 0.112) 3.078 2.089 ( 3.383 1.106 -3.174) 4.769 2.152 ( 1.198 0.459 1.505) 1.978 2.306 ( -3.562 -0.061 -2.602) 4.412 2.527 ( 1.356 0.739 -1.614) 2.234 2.586 ( 0.900 -0.437 -0.663) 1.200 2.915 ( -1.513 -0.124 -3.715) 4.013 2.983 ( -0.938 0.358 5.015) 5.114 3.218 ( 2.235 -0.243 -1.678) 2.805 3.400 ( -0.031 0.498 -5.148) 5.172 3.450 ( 1.871 -1.105 1.155) 2.461 3.523 ( -0.639 1.754 2.454) 3.083 3.584 ( -3.534 1.089 -0.998) 3.830 3.893 ( 5.564 -6.448 6.177) 10.521 10.556 ( -0.662 0.063 -0.641) 0.924 10.589 ( -0.149 -0.133 0.627) 0.659 10.878 ( 0.135 -0.073 -0.401) 0.429 10.922 ( 0.717 0.018 0.470) 0.858 14.537 ( -0.900 0.044 -0.783) 1.194 14.715 ( 1.002 0.376 1.505) 1.846 33.399 ( -1.927 0.306 -2.148) 2.902 34.027 ( 10.575 1.776 0.659) 10.743 ======================= Grid point 178 (90/93) ======================= q-point: (-0.12 -0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -5.822 -6.323 5.691) 10.308 0.666 ( -1.692 -1.360 2.086) 3.011 0.788 ( -8.630 -1.322 0.592) 8.751 0.906 ( 2.861 1.105 -0.617) 3.129 1.153 ( -0.721 2.721 -0.668) 2.893 1.165 ( -2.567 -2.115 0.611) 3.382 1.273 ( 2.679 -0.853 -0.835) 2.933 1.295 ( -0.586 3.905 -1.944) 4.401 1.334 ( 0.863 2.483 -0.832) 2.757 1.438 ( -5.241 -0.064 1.915) 5.580 1.481 ( -2.919 -1.407 0.752) 3.326 1.531 ( -0.022 -0.147 -3.134) 3.137 1.733 ( -2.965 3.436 -1.498) 4.779 1.812 ( 0.470 1.787 1.589) 2.437 2.076 ( 0.262 1.310 -1.238) 1.821 2.136 ( 0.694 -2.501 -2.308) 3.474 2.146 ( 6.261 5.247 -1.134) 8.247 2.271 ( -1.627 -0.352 -0.494) 1.736 2.472 ( -2.243 0.408 -1.908) 2.973 2.659 ( 1.759 -3.251 0.466) 3.726 2.892 ( -0.600 -0.185 -1.426) 1.558 2.993 ( 0.362 0.079 2.424) 2.452 3.247 ( 3.377 0.751 -1.238) 3.674 3.369 ( -0.819 0.227 -3.094) 3.208 3.451 ( -0.755 3.028 -1.150) 3.326 3.517 ( -0.123 -2.493 0.552) 2.556 3.563 ( 0.365 -1.261 0.819) 1.547 4.053 ( 2.887 -4.280 6.345) 8.180 10.547 ( -0.269 0.094 -0.356) 0.455 10.594 ( 0.069 -0.290 0.277) 0.407 10.878 ( -0.047 -0.055 -0.040) 0.082 10.928 ( 0.095 0.024 0.229) 0.249 14.528 ( 0.019 0.048 -0.566) 0.569 14.718 ( -0.612 0.627 1.434) 1.680 33.371 ( -0.132 0.104 -2.566) 2.572 34.094 ( 5.342 4.677 0.135) 7.101 ======================= Grid point 185 (91/93) ======================= q-point: (-0.25 -0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( -8.206 -0.000 8.463) 11.788 0.647 ( -4.952 -0.000 2.850) 5.713 0.769 ( -7.763 -0.000 1.404) 7.889 0.926 ( 3.981 0.000 -1.709) 4.333 1.128 ( -7.046 -0.000 2.427) 7.453 1.208 ( -0.868 -0.000 -0.648) 1.083 1.260 ( 4.825 0.000 -1.710) 5.119 1.349 ( -3.296 -0.000 -7.437) 8.135 1.392 ( -8.635 -0.000 5.307) 10.136 1.424 ( -0.059 -0.000 0.147) 0.158 1.467 ( 0.329 0.000 2.312) 2.335 1.533 ( 1.262 0.000 -2.987) 3.243 1.774 ( -2.268 -0.000 -1.147) 2.542 1.838 ( 0.248 0.000 3.438) 3.446 2.114 ( 3.129 0.000 -1.389) 3.423 2.117 ( 0.589 0.000 -2.320) 2.394 2.178 ( 1.288 0.000 0.271) 1.316 2.283 ( 3.487 0.000 -4.872) 5.991 2.484 ( -6.094 -0.000 -4.540) 7.599 2.596 ( 1.986 0.000 0.208) 1.997 2.885 ( 0.042 0.000 -2.730) 2.730 2.996 ( -0.704 -0.000 4.263) 4.321 3.263 ( 6.090 0.000 -1.408) 6.251 3.374 ( -0.745 -0.000 -4.534) 4.594 3.449 ( -1.308 -0.000 2.270) 2.620 3.532 ( -2.856 -0.000 -4.615) 5.428 3.538 ( -1.275 -0.000 3.295) 3.533 3.980 ( 6.236 0.000 10.264) 12.010 10.548 ( -0.292 -0.000 -0.364) 0.467 10.589 ( -0.154 -0.000 0.390) 0.419 10.878 ( 0.032 0.000 0.046) 0.056 10.929 ( 0.080 0.000 0.230) 0.244 14.529 ( 0.035 0.000 -0.618) 0.619 14.729 ( -0.386 -0.000 1.344) 1.398 33.372 ( -0.658 -0.000 -2.820) 2.896 34.172 ( 9.182 0.000 -1.809) 9.359 ======================= Grid point 186 (92/93) ======================= q-point: (-0.12 -0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( -2.850 -3.860 12.473) 13.364 0.616 ( -5.823 -2.711 7.985) 10.248 0.703 ( -1.626 0.122 -1.510) 2.222 0.962 ( 2.068 1.238 -1.411) 2.793 1.027 ( -11.518 -4.240 7.383) 14.324 1.186 ( -0.827 1.317 0.063) 1.557 1.221 ( -3.890 2.179 -7.636) 8.842 1.320 ( 2.886 -1.592 -1.164) 3.495 1.354 ( -1.189 2.524 -0.624) 2.859 1.411 ( -1.649 -1.913 -0.026) 2.526 1.451 ( -1.224 1.648 -1.756) 2.702 1.566 ( 3.754 0.821 0.779) 3.921 1.727 ( -2.553 1.848 -0.356) 3.172 1.846 ( -0.247 1.529 3.854) 4.153 2.080 ( -2.920 0.781 -2.578) 3.973 2.106 ( 0.356 2.022 -4.628) 5.063 2.220 ( 0.065 -4.057 -1.813) 4.444 2.287 ( 3.362 4.196 -3.002) 6.158 2.395 ( -4.639 -2.467 -5.057) 7.292 2.620 ( -1.479 -1.958 -0.327) 2.476 2.897 ( 2.421 0.347 0.336) 2.468 3.009 ( 0.284 -0.076 2.525) 2.542 3.321 ( 3.863 2.377 -4.070) 6.094 3.362 ( 1.952 1.214 2.270) 3.231 3.465 ( -1.054 1.836 -2.161) 3.025 3.485 ( 1.554 -3.370 1.488) 3.998 3.544 ( 0.840 -3.173 -0.312) 3.298 4.100 ( 2.703 -1.043 10.261) 10.662 10.546 ( 0.134 0.039 -0.071) 0.156 10.591 ( 0.014 -0.337 0.035) 0.339 10.878 ( -0.153 0.032 0.507) 0.530 10.926 ( -0.458 0.010 0.055) 0.461 14.531 ( 0.725 0.027 -0.367) 0.814 14.713 ( -2.259 0.584 0.975) 2.529 33.364 ( 1.559 -0.264 -2.877) 3.283 34.210 ( 2.899 5.068 -4.747) 7.525 ======================= Grid point 194 (93/93) ======================= q-point: (-0.12 -0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -6.841 -0.000 10.297) 12.362 0.583 ( -3.566 -0.000 13.848) 14.300 0.713 ( 4.091 0.000 -3.589) 5.442 0.852 ( -9.608 -0.000 13.690) 16.725 1.017 ( 1.185 0.000 -0.626) 1.340 1.146 ( -0.917 -0.000 -3.902) 4.008 1.221 ( 1.070 0.000 -2.421) 2.646 1.300 ( -3.661 -0.000 -0.747) 3.736 1.359 ( -0.257 -0.000 -2.818) 2.829 1.379 ( -0.110 -0.000 0.876) 0.883 1.434 ( -1.332 -0.000 -2.365) 2.714 1.615 ( 2.366 0.000 -1.505) 2.804 1.720 ( -0.693 -0.000 1.380) 1.544 1.876 ( -0.167 -0.000 3.642) 3.646 2.022 ( -3.713 -0.000 -3.648) 5.205 2.109 ( -0.856 -0.000 -7.054) 7.106 2.139 ( -3.340 -0.000 -6.558) 7.360 2.245 ( -7.917 -0.000 -1.256) 8.016 2.351 ( 2.288 0.000 -2.120) 3.119 2.582 ( -2.681 -0.000 -0.539) 2.735 2.952 ( 3.383 0.000 1.945) 3.902 3.024 ( 0.610 0.000 1.608) 1.720 3.329 ( 0.634 0.000 -1.436) 1.570 3.426 ( -0.624 -0.000 -0.361) 0.721 3.451 ( -1.002 -0.000 -2.641) 2.824 3.495 ( -3.257 -0.000 0.699) 3.331 3.615 ( 21.753 0.000 3.321) 22.005 4.159 ( -1.368 -0.000 11.334) 11.416 10.550 ( 0.416 0.000 0.172) 0.451 10.587 ( -0.108 -0.000 -0.139) 0.176 10.879 ( -0.195 -0.000 0.992) 1.011 10.920 ( -0.451 -0.000 -0.072) 0.456 14.542 ( 1.124 0.000 -0.194) 1.140 14.681 ( -3.862 -0.000 0.341) 3.877 33.389 ( 4.973 0.000 -2.186) 5.432 34.207 ( -5.019 -0.000 -10.589) 11.719 =================== 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 3/11520 10.0 14.992 14.883 17.499 0.000 3.990 0.000 3/11520 20.0 4.176 3.846 4.577 0.000 0.891 0.000 3/11520 30.0 2.281 2.045 2.470 0.000 0.468 0.000 3/11520 40.0 1.580 1.386 1.696 0.000 0.309 0.000 3/11520 50.0 1.226 1.052 1.303 0.000 0.225 0.000 3/11520 60.0 1.010 0.852 1.065 0.000 0.174 0.000 3/11520 70.0 0.863 0.718 0.903 0.000 0.141 0.000 3/11520 80.0 0.755 0.621 0.786 0.000 0.117 0.000 3/11520 90.0 0.672 0.548 0.696 0.000 0.101 0.000 3/11520 100.0 0.606 0.491 0.625 0.000 0.088 0.000 3/11520 110.0 0.551 0.444 0.568 0.000 0.078 0.000 3/11520 120.0 0.506 0.406 0.520 0.000 0.070 0.000 3/11520 130.0 0.468 0.374 0.480 0.000 0.064 0.000 3/11520 140.0 0.435 0.347 0.445 0.000 0.059 0.000 3/11520 150.0 0.406 0.323 0.415 0.000 0.054 0.000 3/11520 160.0 0.381 0.302 0.389 0.000 0.050 0.000 3/11520 170.0 0.359 0.284 0.366 0.000 0.047 0.000 3/11520 180.0 0.339 0.268 0.346 0.000 0.044 0.000 3/11520 190.0 0.321 0.254 0.327 0.000 0.042 0.000 3/11520 200.0 0.305 0.241 0.311 0.000 0.039 0.000 3/11520 210.0 0.291 0.230 0.296 0.000 0.037 0.000 3/11520 220.0 0.278 0.219 0.283 0.000 0.036 0.000 3/11520 230.0 0.266 0.209 0.270 0.000 0.034 0.000 3/11520 240.0 0.255 0.201 0.259 0.000 0.032 0.000 3/11520 250.0 0.245 0.193 0.249 0.000 0.031 0.000 3/11520 260.0 0.235 0.185 0.239 0.000 0.030 0.000 3/11520 270.0 0.227 0.178 0.231 0.000 0.029 0.000 3/11520 280.0 0.219 0.172 0.222 0.000 0.028 0.000 3/11520 290.0 0.211 0.166 0.215 0.000 0.027 0.000 3/11520 300.0 0.204 0.160 0.208 0.000 0.026 0.000 3/11520 310.0 0.198 0.155 0.201 0.000 0.025 0.000 3/11520 320.0 0.192 0.150 0.195 0.000 0.024 0.000 3/11520 330.0 0.186 0.146 0.189 0.000 0.023 0.000 3/11520 340.0 0.181 0.142 0.183 0.000 0.023 0.000 3/11520 350.0 0.176 0.138 0.178 0.000 0.022 0.000 3/11520 360.0 0.171 0.134 0.173 0.000 0.021 0.000 3/11520 370.0 0.166 0.130 0.169 0.000 0.021 0.000 3/11520 380.0 0.162 0.127 0.164 0.000 0.020 0.000 3/11520 390.0 0.158 0.124 0.160 0.000 0.020 0.000 3/11520 400.0 0.154 0.120 0.156 0.000 0.019 0.000 3/11520 410.0 0.151 0.118 0.153 0.000 0.019 0.000 3/11520 420.0 0.147 0.115 0.149 0.000 0.018 0.000 3/11520 430.0 0.144 0.112 0.146 0.000 0.018 0.000 3/11520 440.0 0.141 0.110 0.142 0.000 0.017 0.000 3/11520 450.0 0.138 0.107 0.139 0.000 0.017 0.000 3/11520 460.0 0.135 0.105 0.136 0.000 0.016 0.000 3/11520 470.0 0.132 0.103 0.133 0.000 0.016 0.000 3/11520 480.0 0.129 0.101 0.131 0.000 0.016 0.000 3/11520 490.0 0.127 0.099 0.128 0.000 0.015 0.000 3/11520 500.0 0.124 0.097 0.126 0.000 0.015 0.000 3/11520 510.0 0.122 0.095 0.123 0.000 0.015 0.000 3/11520 520.0 0.120 0.093 0.121 0.000 0.014 0.000 3/11520 530.0 0.117 0.091 0.119 0.000 0.014 0.000 3/11520 540.0 0.115 0.090 0.117 0.000 0.014 0.000 3/11520 550.0 0.113 0.088 0.115 0.000 0.014 0.000 3/11520 560.0 0.111 0.086 0.113 0.000 0.013 0.000 3/11520 570.0 0.110 0.085 0.111 0.000 0.013 0.000 3/11520 580.0 0.108 0.084 0.109 0.000 0.013 0.000 3/11520 590.0 0.106 0.082 0.107 0.000 0.013 0.000 3/11520 600.0 0.104 0.081 0.105 0.000 0.012 0.000 3/11520 610.0 0.103 0.080 0.104 0.000 0.012 0.000 3/11520 620.0 0.101 0.078 0.102 0.000 0.012 0.000 3/11520 630.0 0.100 0.077 0.100 0.000 0.012 0.000 3/11520 640.0 0.098 0.076 0.099 0.000 0.012 0.000 3/11520 650.0 0.097 0.075 0.097 0.000 0.011 0.000 3/11520 660.0 0.095 0.074 0.096 0.000 0.011 0.000 3/11520 670.0 0.094 0.073 0.095 0.000 0.011 0.000 3/11520 680.0 0.093 0.071 0.093 0.000 0.011 0.000 3/11520 690.0 0.091 0.070 0.092 0.000 0.011 0.000 3/11520 700.0 0.090 0.069 0.091 0.000 0.011 0.000 3/11520 710.0 0.089 0.069 0.090 0.000 0.010 0.000 3/11520 720.0 0.088 0.068 0.088 0.000 0.010 0.000 3/11520 730.0 0.087 0.067 0.087 0.000 0.010 0.000 3/11520 740.0 0.085 0.066 0.086 0.000 0.010 0.000 3/11520 750.0 0.084 0.065 0.085 0.000 0.010 0.000 3/11520 760.0 0.083 0.064 0.084 0.000 0.010 0.000 3/11520 770.0 0.082 0.063 0.083 0.000 0.010 0.000 3/11520 780.0 0.081 0.063 0.082 0.000 0.009 0.000 3/11520 790.0 0.080 0.062 0.081 0.000 0.009 0.000 3/11520 800.0 0.079 0.061 0.080 0.000 0.009 0.000 3/11520 810.0 0.078 0.060 0.079 0.000 0.009 0.000 3/11520 820.0 0.078 0.060 0.078 0.000 0.009 0.000 3/11520 830.0 0.077 0.059 0.077 0.000 0.009 0.000 3/11520 840.0 0.076 0.058 0.076 0.000 0.009 0.000 3/11520 850.0 0.075 0.057 0.075 0.000 0.009 0.000 3/11520 860.0 0.074 0.057 0.074 0.000 0.008 0.000 3/11520 870.0 0.073 0.056 0.074 0.000 0.008 0.000 3/11520 880.0 0.073 0.056 0.073 0.000 0.008 0.000 3/11520 890.0 0.072 0.055 0.072 0.000 0.008 0.000 3/11520 900.0 0.071 0.054 0.071 0.000 0.008 0.000 3/11520 910.0 0.070 0.054 0.071 0.000 0.008 0.000 3/11520 920.0 0.070 0.053 0.070 0.000 0.008 0.000 3/11520 930.0 0.069 0.053 0.069 0.000 0.008 0.000 3/11520 940.0 0.068 0.052 0.068 0.000 0.008 0.000 3/11520 950.0 0.068 0.052 0.068 0.000 0.008 0.000 3/11520 960.0 0.067 0.051 0.067 0.000 0.008 0.000 3/11520 970.0 0.066 0.051 0.066 0.000 0.007 0.000 3/11520 980.0 0.066 0.050 0.066 0.000 0.007 0.000 3/11520 990.0 0.065 0.050 0.065 0.000 0.007 0.000 3/11520 1000.0 0.064 0.049 0.065 0.000 0.007 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:28:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|