----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 01:36:34]------------------------- 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: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.356471500526069 0.000000000000000 0.000000000000000 b -4.678235750263035 8.102942009240682 0.000000000000000 c 0.000000000000000 0.000000000000000 7.102717050000000 Atomic positions (fractional): *1 Na 0.13723170447080 0.86276829552920 0.82537266616793 22.990 2 Na 0.86276829552920 0.72553659105840 0.32537266616793 22.990 3 Na 0.27446340894160 0.13723170447080 0.32537266616793 22.990 4 Na 0.72553659105840 0.86276829552920 0.82537266616793 22.990 5 Na 0.13723170447080 0.27446340894160 0.82537266616793 22.990 6 Na 0.86276829552920 0.13723170447080 0.32537266616793 22.990 *7 Al 0.33333333333333 0.66666666666667 0.12349108130452 26.982 8 Al 0.66666666666667 0.33333333333333 0.62349108130452 26.982 *9 Ca 0.04955142121039 0.52477571060519 0.49962111173385 40.078 10 Ca 0.95044857878961 0.47522428939481 0.99962111173385 40.078 11 Ca 0.52477571060519 0.04955142121039 0.99962111173385 40.078 12 Ca 0.47522428939481 0.52477571060519 0.49962111173385 40.078 13 Ca 0.52477571060519 0.47522428939481 0.99962111173385 40.078 14 Ca 0.47522428939481 0.95044857878961 0.49962111173385 40.078 *15 As 0.19003271250634 0.80996728749366 0.22982973181100 74.922 16 As 0.80996728749366 0.61993457498733 0.72982973181100 74.922 17 As 0.38006542501267 0.19003271250634 0.72982973181100 74.922 18 As 0.61993457498733 0.80996728749366 0.22982973181100 74.922 19 As 0.19003271250634 0.38006542501267 0.22982973181100 74.922 20 As 0.80996728749366 0.19003271250634 0.72982973181100 74.922 *21 As 0.33333333333333 0.66666666666667 0.77135837955715 74.922 22 As 0.66666666666667 0.33333333333333 0.27135837955714 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.356471500526069 0.000000000000000 0.000000000000000 b -4.678235750263035 8.102942009240682 0.000000000000000 c 0.000000000000000 0.000000000000000 7.102717050000000 Atomic positions (fractional): *1 Na 0.13723170447080 0.86276829552920 0.82537266616793 22.990 > 1 2 Na 0.86276829552920 0.72553659105840 0.32537266616793 22.990 > 2 3 Na 0.27446340894160 0.13723170447080 0.32537266616793 22.990 > 3 4 Na 0.72553659105840 0.86276829552920 0.82537266616793 22.990 > 4 5 Na 0.13723170447080 0.27446340894160 0.82537266616793 22.990 > 5 6 Na 0.86276829552920 0.13723170447080 0.32537266616793 22.990 > 6 *7 Al 0.33333333333333 0.66666666666667 0.12349108130452 26.982 > 7 8 Al 0.66666666666667 0.33333333333333 0.62349108130452 26.982 > 8 *9 Ca 0.04955142121039 0.52477571060519 0.49962111173385 40.078 > 9 10 Ca 0.95044857878961 0.47522428939481 0.99962111173385 40.078 > 10 11 Ca 0.52477571060519 0.04955142121039 0.99962111173385 40.078 > 11 12 Ca 0.47522428939481 0.52477571060519 0.49962111173385 40.078 > 12 13 Ca 0.52477571060519 0.47522428939481 0.99962111173385 40.078 > 13 14 Ca 0.47522428939481 0.95044857878961 0.49962111173385 40.078 > 14 *15 As 0.19003271250634 0.80996728749366 0.22982973181100 74.922 > 15 16 As 0.80996728749366 0.61993457498733 0.72982973181100 74.922 > 16 17 As 0.38006542501267 0.19003271250634 0.72982973181100 74.922 > 17 18 As 0.61993457498733 0.80996728749366 0.22982973181100 74.922 > 18 19 As 0.19003271250634 0.38006542501267 0.22982973181100 74.922 > 19 20 As 0.80996728749366 0.19003271250634 0.72982973181100 74.922 > 20 *21 As 0.33333333333333 0.66666666666667 0.77135837955715 74.922 > 21 22 As 0.66666666666667 0.33333333333333 0.27135837955714 74.922 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.356471500526069 0.000000000000000 0.000000000000000 b -4.678235750263035 8.102942009240682 0.000000000000000 c 0.000000000000000 0.000000000000000 14.205434100000000 Atomic positions (fractional): *1 Na 0.13723170447080 0.86276829552920 0.41268633308397 22.990 > 1 2 Na 0.13723170447080 0.86276829552920 0.91268633308397 22.990 > 1 3 Na 0.86276829552920 0.72553659105840 0.16268633308397 22.990 > 2 4 Na 0.86276829552920 0.72553659105840 0.66268633308397 22.990 > 2 5 Na 0.27446340894160 0.13723170447080 0.16268633308397 22.990 > 3 6 Na 0.27446340894160 0.13723170447080 0.66268633308397 22.990 > 3 7 Na 0.72553659105840 0.86276829552920 0.41268633308397 22.990 > 4 8 Na 0.72553659105840 0.86276829552920 0.91268633308397 22.990 > 4 9 Na 0.13723170447080 0.27446340894160 0.41268633308397 22.990 > 5 10 Na 0.13723170447080 0.27446340894160 0.91268633308397 22.990 > 5 11 Na 0.86276829552920 0.13723170447080 0.16268633308397 22.990 > 6 12 Na 0.86276829552920 0.13723170447080 0.66268633308397 22.990 > 6 *13 Al 0.33333333333333 0.66666666666667 0.06174554065226 26.982 > 7 14 Al 0.33333333333333 0.66666666666667 0.56174554065226 26.982 > 7 15 Al 0.66666666666667 0.33333333333333 0.31174554065226 26.982 > 8 16 Al 0.66666666666667 0.33333333333333 0.81174554065226 26.982 > 8 *17 Ca 0.04955142121039 0.52477571060519 0.24981055586692 40.078 > 9 18 Ca 0.04955142121039 0.52477571060519 0.74981055586692 40.078 > 9 19 Ca 0.95044857878961 0.47522428939481 0.49981055586692 40.078 > 10 20 Ca 0.95044857878961 0.47522428939481 0.99981055586692 40.078 > 10 21 Ca 0.52477571060519 0.04955142121039 0.49981055586692 40.078 > 11 22 Ca 0.52477571060519 0.04955142121039 0.99981055586692 40.078 > 11 23 Ca 0.47522428939481 0.52477571060519 0.24981055586692 40.078 > 12 24 Ca 0.47522428939481 0.52477571060519 0.74981055586692 40.078 > 12 25 Ca 0.52477571060519 0.47522428939481 0.49981055586692 40.078 > 13 26 Ca 0.52477571060519 0.47522428939481 0.99981055586692 40.078 > 13 27 Ca 0.47522428939481 0.95044857878961 0.24981055586692 40.078 > 14 28 Ca 0.47522428939481 0.95044857878961 0.74981055586692 40.078 > 14 *29 As 0.19003271250634 0.80996728749366 0.11491486590550 74.922 > 15 30 As 0.19003271250634 0.80996728749366 0.61491486590550 74.922 > 15 31 As 0.80996728749366 0.61993457498733 0.36491486590550 74.922 > 16 32 As 0.80996728749366 0.61993457498733 0.86491486590550 74.922 > 16 33 As 0.38006542501267 0.19003271250634 0.36491486590550 74.922 > 17 34 As 0.38006542501267 0.19003271250634 0.86491486590550 74.922 > 17 35 As 0.61993457498733 0.80996728749366 0.11491486590550 74.922 > 18 36 As 0.61993457498733 0.80996728749366 0.61491486590550 74.922 > 18 37 As 0.19003271250634 0.38006542501267 0.11491486590550 74.922 > 19 38 As 0.19003271250634 0.38006542501267 0.61491486590550 74.922 > 19 39 As 0.80996728749366 0.19003271250634 0.36491486590550 74.922 > 20 40 As 0.80996728749366 0.19003271250634 0.86491486590550 74.922 > 20 *41 As 0.33333333333333 0.66666666666667 0.38567918977857 74.922 > 21 42 As 0.33333333333333 0.66666666666667 0.88567918977857 74.922 > 21 43 As 0.66666666666667 0.33333333333333 0.13567918977857 74.922 > 22 44 As 0.66666666666667 0.33333333333333 0.63567918977857 74.922 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3885312 0.0000000 0.0000000 -0.0000000 9.3885312 0.0000000 0.0000000 0.0000000 11.0862409 -------------------------- Born effective charges -------------------------- 1 Na 1.1231563 0.1527622 0.0396857 0.1527622 1.2995509 -0.0229125 0.1575580 -0.0909662 1.0097628 2 Na 1.3877482 -0.0000000 -0.0000000 0.0000000 1.0349590 -0.0458251 -0.0000000 -0.1819324 1.0097628 3 Na 1.1231563 -0.1527622 0.0396857 -0.1527622 1.2995509 0.0229125 0.1575580 0.0909662 1.0097628 4 Na 1.1231563 -0.1527622 -0.0396857 -0.1527622 1.2995509 -0.0229125 -0.1575580 -0.0909662 1.0097628 5 Na 1.3877482 -0.0000000 0.0000000 0.0000000 1.0349590 0.0458251 -0.0000000 0.1819324 1.0097628 6 Na 1.1231563 0.1527622 -0.0396857 0.1527622 1.2995509 0.0229125 -0.1575580 0.0909662 1.0097628 7 Al 1.3943255 0.0000000 0.0000000 0.0000000 1.3943255 -0.0000000 -0.0000000 0.0000000 1.7382626 8 Al 1.3943255 0.0000000 0.0000000 0.0000000 1.3943255 -0.0000000 -0.0000000 0.0000000 1.7382626 9 Ca 2.5377864 0.8420815 -0.6229048 0.8420815 1.5654344 -0.3596342 -0.1644920 -0.0949695 2.4724663 10 Ca 2.5377864 0.8420815 0.6229048 0.8420815 1.5654344 0.3596342 0.1644920 0.0949695 2.4724663 11 Ca 1.0792584 0.0000000 -0.0000000 0.0000000 3.0239625 -0.7192685 -0.0000000 -0.1899390 2.4724663 12 Ca 2.5377864 -0.8420815 0.6229048 -0.8420815 1.5654344 -0.3596342 0.1644920 -0.0949695 2.4724663 13 Ca 2.5377864 -0.8420815 -0.6229048 -0.8420815 1.5654344 0.3596342 -0.1644920 0.0949695 2.4724663 14 Ca 1.0792584 0.0000000 0.0000000 0.0000000 3.0239625 0.7192685 -0.0000000 0.1899390 2.4724663 15 As -2.8115160 -0.0442293 0.3158926 -0.0442293 -2.8625877 -0.1823807 0.1219889 -0.0704303 -2.6609894 16 As -2.8881235 0.0000000 -0.0000000 0.0000000 -2.7859802 -0.3647613 -0.0000000 -0.1408607 -2.6609894 17 As -2.8115160 0.0442293 0.3158926 0.0442293 -2.8625877 0.1823807 0.1219889 0.0704303 -2.6609894 18 As -2.8115160 0.0442293 -0.3158926 0.0442293 -2.8625877 -0.1823807 -0.1219889 -0.0704303 -2.6609894 19 As -2.8881235 0.0000000 0.0000000 0.0000000 -2.7859802 0.3647613 -0.0000000 0.1408607 -2.6609894 20 As -2.8115160 -0.0442293 -0.3158926 -0.0442293 -2.8625877 0.1823807 -0.1219889 0.0704303 -2.6609894 21 As -2.6720620 -0.0000000 0.0000000 0.0000000 -2.6720620 -0.0000000 -0.0000000 0.0000000 -4.2019815 22 As -2.6720620 -0.0000000 0.0000000 0.0000000 -2.6720620 -0.0000000 -0.0000000 0.0000000 -4.2019815 ---------------------------------------------------------------------------- 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: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 272 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True ----- Solver_atoms: 1 -- 44 / 44 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.202 Solver_block: 200 / 240 - Time: 0.178 Solver_block: 240 / 240 - Time: 0.087 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.556 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 272 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 01:36:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:36:42]------------------------- 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): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.356471500526069 0.000000000000000 0.000000000000000 b -4.678235750263035 8.102942009240682 0.000000000000000 c 0.000000000000000 0.000000000000000 7.102717050000000 Atomic positions (fractional): 1 Na 0.13723170447080 0.86276829552920 0.82537266616793 22.990 2 Na 0.86276829552920 0.72553659105840 0.32537266616793 22.990 3 Na 0.27446340894160 0.13723170447080 0.32537266616793 22.990 4 Na 0.72553659105840 0.86276829552920 0.82537266616793 22.990 5 Na 0.13723170447080 0.27446340894160 0.82537266616793 22.990 6 Na 0.86276829552920 0.13723170447080 0.32537266616793 22.990 7 Al 0.33333333333333 0.66666666666667 0.12349108130452 26.982 8 Al 0.66666666666667 0.33333333333333 0.62349108130452 26.982 9 Ca 0.04955142121039 0.52477571060519 0.49962111173385 40.078 10 Ca 0.95044857878961 0.47522428939481 0.99962111173385 40.078 11 Ca 0.52477571060519 0.04955142121039 0.99962111173385 40.078 12 Ca 0.47522428939481 0.52477571060519 0.49962111173385 40.078 13 Ca 0.52477571060519 0.47522428939481 0.99962111173385 40.078 14 Ca 0.47522428939481 0.95044857878961 0.49962111173385 40.078 15 As 0.19003271250634 0.80996728749366 0.22982973181100 74.922 16 As 0.80996728749366 0.61993457498733 0.72982973181100 74.922 17 As 0.38006542501267 0.19003271250634 0.72982973181100 74.922 18 As 0.61993457498733 0.80996728749366 0.22982973181100 74.922 19 As 0.19003271250634 0.38006542501267 0.22982973181100 74.922 20 As 0.80996728749366 0.19003271250634 0.72982973181100 74.922 21 As 0.33333333333333 0.66666666666667 0.77135837955715 74.922 22 As 0.66666666666667 0.33333333333333 0.27135837955714 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.356471500526069 0.000000000000000 0.000000000000000 b -4.678235750263035 8.102942009240682 0.000000000000000 c 0.000000000000000 0.000000000000000 14.205434100000000 Atomic positions (fractional): 1 Na 0.13723170447080 0.86276829552920 0.41268633308397 22.990 > 1 2 Na 0.13723170447080 0.86276829552920 0.91268633308397 22.990 > 1 3 Na 0.86276829552920 0.72553659105840 0.16268633308397 22.990 > 3 4 Na 0.86276829552920 0.72553659105840 0.66268633308397 22.990 > 3 5 Na 0.27446340894160 0.13723170447080 0.16268633308397 22.990 > 5 6 Na 0.27446340894160 0.13723170447080 0.66268633308397 22.990 > 5 7 Na 0.72553659105840 0.86276829552920 0.41268633308397 22.990 > 7 8 Na 0.72553659105840 0.86276829552920 0.91268633308397 22.990 > 7 9 Na 0.13723170447080 0.27446340894160 0.41268633308397 22.990 > 9 10 Na 0.13723170447080 0.27446340894160 0.91268633308397 22.990 > 9 11 Na 0.86276829552920 0.13723170447080 0.16268633308397 22.990 > 11 12 Na 0.86276829552920 0.13723170447080 0.66268633308397 22.990 > 11 13 Al 0.33333333333333 0.66666666666667 0.06174554065226 26.982 > 13 14 Al 0.33333333333333 0.66666666666667 0.56174554065226 26.982 > 13 15 Al 0.66666666666667 0.33333333333333 0.31174554065226 26.982 > 15 16 Al 0.66666666666667 0.33333333333333 0.81174554065226 26.982 > 15 17 Ca 0.04955142121039 0.52477571060519 0.24981055586692 40.078 > 17 18 Ca 0.04955142121039 0.52477571060519 0.74981055586692 40.078 > 17 19 Ca 0.95044857878961 0.47522428939481 0.49981055586692 40.078 > 19 20 Ca 0.95044857878961 0.47522428939481 0.99981055586692 40.078 > 19 21 Ca 0.52477571060519 0.04955142121039 0.49981055586692 40.078 > 21 22 Ca 0.52477571060519 0.04955142121039 0.99981055586692 40.078 > 21 23 Ca 0.47522428939481 0.52477571060519 0.24981055586692 40.078 > 23 24 Ca 0.47522428939481 0.52477571060519 0.74981055586692 40.078 > 23 25 Ca 0.52477571060519 0.47522428939481 0.49981055586692 40.078 > 25 26 Ca 0.52477571060519 0.47522428939481 0.99981055586692 40.078 > 25 27 Ca 0.47522428939481 0.95044857878961 0.24981055586692 40.078 > 27 28 Ca 0.47522428939481 0.95044857878961 0.74981055586692 40.078 > 27 29 As 0.19003271250634 0.80996728749366 0.11491486590550 74.922 > 29 30 As 0.19003271250634 0.80996728749366 0.61491486590550 74.922 > 29 31 As 0.80996728749366 0.61993457498733 0.36491486590550 74.922 > 31 32 As 0.80996728749366 0.61993457498733 0.86491486590550 74.922 > 31 33 As 0.38006542501267 0.19003271250634 0.36491486590550 74.922 > 33 34 As 0.38006542501267 0.19003271250634 0.86491486590550 74.922 > 33 35 As 0.61993457498733 0.80996728749366 0.11491486590550 74.922 > 35 36 As 0.61993457498733 0.80996728749366 0.61491486590550 74.922 > 35 37 As 0.19003271250634 0.38006542501267 0.11491486590550 74.922 > 37 38 As 0.19003271250634 0.38006542501267 0.61491486590550 74.922 > 37 39 As 0.80996728749366 0.19003271250634 0.36491486590550 74.922 > 39 40 As 0.80996728749366 0.19003271250634 0.86491486590550 74.922 > 39 41 As 0.33333333333333 0.66666666666667 0.38567918977857 74.922 > 41 42 As 0.33333333333333 0.66666666666667 0.88567918977857 74.922 > 41 43 As 0.66666666666667 0.33333333333333 0.13567918977857 74.922 > 43 44 As 0.66666666666667 0.33333333333333 0.63567918977857 74.922 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3885312 0.0000000 0.0000000 -0.0000000 9.3885312 0.0000000 0.0000000 0.0000000 11.0862409 -------------------------- Born effective charges -------------------------- 1 Na 1.1231563 0.1527622 0.0396857 0.1527622 1.2995509 -0.0229125 0.1575580 -0.0909662 1.0097628 2 Na 1.3877482 -0.0000000 -0.0000000 0.0000000 1.0349590 -0.0458251 -0.0000000 -0.1819324 1.0097628 3 Na 1.1231563 -0.1527622 0.0396857 -0.1527622 1.2995509 0.0229125 0.1575580 0.0909662 1.0097628 4 Na 1.1231563 -0.1527622 -0.0396857 -0.1527622 1.2995509 -0.0229125 -0.1575580 -0.0909662 1.0097628 5 Na 1.3877482 -0.0000000 0.0000000 0.0000000 1.0349590 0.0458251 -0.0000000 0.1819324 1.0097628 6 Na 1.1231563 0.1527622 -0.0396857 0.1527622 1.2995509 0.0229125 -0.1575580 0.0909662 1.0097628 7 Al 1.3943255 0.0000000 0.0000000 0.0000000 1.3943255 -0.0000000 -0.0000000 0.0000000 1.7382626 8 Al 1.3943255 0.0000000 0.0000000 0.0000000 1.3943255 -0.0000000 -0.0000000 0.0000000 1.7382626 9 Ca 2.5377864 0.8420815 -0.6229048 0.8420815 1.5654344 -0.3596342 -0.1644920 -0.0949695 2.4724663 10 Ca 2.5377864 0.8420815 0.6229048 0.8420815 1.5654344 0.3596342 0.1644920 0.0949695 2.4724663 11 Ca 1.0792584 0.0000000 -0.0000000 0.0000000 3.0239625 -0.7192685 -0.0000000 -0.1899390 2.4724663 12 Ca 2.5377864 -0.8420815 0.6229048 -0.8420815 1.5654344 -0.3596342 0.1644920 -0.0949695 2.4724663 13 Ca 2.5377864 -0.8420815 -0.6229048 -0.8420815 1.5654344 0.3596342 -0.1644920 0.0949695 2.4724663 14 Ca 1.0792584 0.0000000 0.0000000 0.0000000 3.0239625 0.7192685 -0.0000000 0.1899390 2.4724663 15 As -2.8115160 -0.0442293 0.3158926 -0.0442293 -2.8625877 -0.1823807 0.1219889 -0.0704303 -2.6609894 16 As -2.8881235 0.0000000 -0.0000000 0.0000000 -2.7859802 -0.3647613 -0.0000000 -0.1408607 -2.6609894 17 As -2.8115160 0.0442293 0.3158926 0.0442293 -2.8625877 0.1823807 0.1219889 0.0704303 -2.6609894 18 As -2.8115160 0.0442293 -0.3158926 0.0442293 -2.8625877 -0.1823807 -0.1219889 -0.0704303 -2.6609894 19 As -2.8881235 0.0000000 0.0000000 0.0000000 -2.7859802 0.3647613 -0.0000000 0.1408607 -2.6609894 20 As -2.8115160 -0.0442293 -0.3158926 -0.0442293 -2.8625877 0.1823807 -0.1219889 0.0704303 -2.6609894 21 As -2.6720620 -0.0000000 0.0000000 0.0000000 -2.6720620 -0.0000000 -0.0000000 0.0000000 -4.2019815 22 As -2.6720620 -0.0000000 0.0000000 0.0000000 -2.6720620 -0.0000000 -0.0000000 0.0000000 -4.2019815 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:36:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 01:36:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.356471500526069 0.000000000000000 0.000000000000000 b -4.678235750263035 8.102942009240682 0.000000000000000 c 0.000000000000000 0.000000000000000 7.102717050000000 Atomic positions (fractional): 1 Na 0.13723170447080 0.86276829552920 0.82537266616793 22.990 2 Na 0.86276829552920 0.72553659105840 0.32537266616793 22.990 3 Na 0.27446340894160 0.13723170447080 0.32537266616793 22.990 4 Na 0.72553659105840 0.86276829552920 0.82537266616793 22.990 5 Na 0.13723170447080 0.27446340894160 0.82537266616793 22.990 6 Na 0.86276829552920 0.13723170447080 0.32537266616793 22.990 7 Al 0.33333333333333 0.66666666666667 0.12349108130452 26.982 8 Al 0.66666666666667 0.33333333333333 0.62349108130452 26.982 9 Ca 0.04955142121039 0.52477571060519 0.49962111173385 40.078 10 Ca 0.95044857878961 0.47522428939481 0.99962111173385 40.078 11 Ca 0.52477571060519 0.04955142121039 0.99962111173385 40.078 12 Ca 0.47522428939481 0.52477571060519 0.49962111173385 40.078 13 Ca 0.52477571060519 0.47522428939481 0.99962111173385 40.078 14 Ca 0.47522428939481 0.95044857878961 0.49962111173385 40.078 15 As 0.19003271250634 0.80996728749366 0.22982973181100 74.922 16 As 0.80996728749366 0.61993457498733 0.72982973181100 74.922 17 As 0.38006542501267 0.19003271250634 0.72982973181100 74.922 18 As 0.61993457498733 0.80996728749366 0.22982973181100 74.922 19 As 0.19003271250634 0.38006542501267 0.22982973181100 74.922 20 As 0.80996728749366 0.19003271250634 0.72982973181100 74.922 21 As 0.33333333333333 0.66666666666667 0.77135837955715 74.922 22 As 0.66666666666667 0.33333333333333 0.27135837955714 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.356471500526069 0.000000000000000 0.000000000000000 b -4.678235750263035 8.102942009240682 0.000000000000000 c 0.000000000000000 0.000000000000000 14.205434100000000 Atomic positions (fractional): 1 Na 0.13723170447080 0.86276829552920 0.41268633308397 22.990 > 1 2 Na 0.13723170447080 0.86276829552920 0.91268633308397 22.990 > 1 3 Na 0.86276829552920 0.72553659105840 0.16268633308397 22.990 > 3 4 Na 0.86276829552920 0.72553659105840 0.66268633308397 22.990 > 3 5 Na 0.27446340894160 0.13723170447080 0.16268633308397 22.990 > 5 6 Na 0.27446340894160 0.13723170447080 0.66268633308397 22.990 > 5 7 Na 0.72553659105840 0.86276829552920 0.41268633308397 22.990 > 7 8 Na 0.72553659105840 0.86276829552920 0.91268633308397 22.990 > 7 9 Na 0.13723170447080 0.27446340894160 0.41268633308397 22.990 > 9 10 Na 0.13723170447080 0.27446340894160 0.91268633308397 22.990 > 9 11 Na 0.86276829552920 0.13723170447080 0.16268633308397 22.990 > 11 12 Na 0.86276829552920 0.13723170447080 0.66268633308397 22.990 > 11 13 Al 0.33333333333333 0.66666666666667 0.06174554065226 26.982 > 13 14 Al 0.33333333333333 0.66666666666667 0.56174554065226 26.982 > 13 15 Al 0.66666666666667 0.33333333333333 0.31174554065226 26.982 > 15 16 Al 0.66666666666667 0.33333333333333 0.81174554065226 26.982 > 15 17 Ca 0.04955142121039 0.52477571060519 0.24981055586692 40.078 > 17 18 Ca 0.04955142121039 0.52477571060519 0.74981055586692 40.078 > 17 19 Ca 0.95044857878961 0.47522428939481 0.49981055586692 40.078 > 19 20 Ca 0.95044857878961 0.47522428939481 0.99981055586692 40.078 > 19 21 Ca 0.52477571060519 0.04955142121039 0.49981055586692 40.078 > 21 22 Ca 0.52477571060519 0.04955142121039 0.99981055586692 40.078 > 21 23 Ca 0.47522428939481 0.52477571060519 0.24981055586692 40.078 > 23 24 Ca 0.47522428939481 0.52477571060519 0.74981055586692 40.078 > 23 25 Ca 0.52477571060519 0.47522428939481 0.49981055586692 40.078 > 25 26 Ca 0.52477571060519 0.47522428939481 0.99981055586692 40.078 > 25 27 Ca 0.47522428939481 0.95044857878961 0.24981055586692 40.078 > 27 28 Ca 0.47522428939481 0.95044857878961 0.74981055586692 40.078 > 27 29 As 0.19003271250634 0.80996728749366 0.11491486590550 74.922 > 29 30 As 0.19003271250634 0.80996728749366 0.61491486590550 74.922 > 29 31 As 0.80996728749366 0.61993457498733 0.36491486590550 74.922 > 31 32 As 0.80996728749366 0.61993457498733 0.86491486590550 74.922 > 31 33 As 0.38006542501267 0.19003271250634 0.36491486590550 74.922 > 33 34 As 0.38006542501267 0.19003271250634 0.86491486590550 74.922 > 33 35 As 0.61993457498733 0.80996728749366 0.11491486590550 74.922 > 35 36 As 0.61993457498733 0.80996728749366 0.61491486590550 74.922 > 35 37 As 0.19003271250634 0.38006542501267 0.11491486590550 74.922 > 37 38 As 0.19003271250634 0.38006542501267 0.61491486590550 74.922 > 37 39 As 0.80996728749366 0.19003271250634 0.36491486590550 74.922 > 39 40 As 0.80996728749366 0.19003271250634 0.86491486590550 74.922 > 39 41 As 0.33333333333333 0.66666666666667 0.38567918977857 74.922 > 41 42 As 0.33333333333333 0.66666666666667 0.88567918977857 74.922 > 41 43 As 0.66666666666667 0.33333333333333 0.13567918977857 74.922 > 43 44 As 0.66666666666667 0.33333333333333 0.63567918977857 74.922 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.3885312 0.0000000 0.0000000 -0.0000000 9.3885312 0.0000000 0.0000000 0.0000000 11.0862409 -------------------------- Born effective charges -------------------------- 1 Na 1.1231563 0.1527622 0.0396857 0.1527622 1.2995509 -0.0229125 0.1575580 -0.0909662 1.0097628 2 Na 1.3877482 -0.0000000 -0.0000000 0.0000000 1.0349590 -0.0458251 -0.0000000 -0.1819324 1.0097628 3 Na 1.1231563 -0.1527622 0.0396857 -0.1527622 1.2995509 0.0229125 0.1575580 0.0909662 1.0097628 4 Na 1.1231563 -0.1527622 -0.0396857 -0.1527622 1.2995509 -0.0229125 -0.1575580 -0.0909662 1.0097628 5 Na 1.3877482 -0.0000000 0.0000000 0.0000000 1.0349590 0.0458251 -0.0000000 0.1819324 1.0097628 6 Na 1.1231563 0.1527622 -0.0396857 0.1527622 1.2995509 0.0229125 -0.1575580 0.0909662 1.0097628 7 Al 1.3943255 0.0000000 0.0000000 0.0000000 1.3943255 -0.0000000 -0.0000000 0.0000000 1.7382626 8 Al 1.3943255 0.0000000 0.0000000 0.0000000 1.3943255 -0.0000000 -0.0000000 0.0000000 1.7382626 9 Ca 2.5377864 0.8420815 -0.6229048 0.8420815 1.5654344 -0.3596342 -0.1644920 -0.0949695 2.4724663 10 Ca 2.5377864 0.8420815 0.6229048 0.8420815 1.5654344 0.3596342 0.1644920 0.0949695 2.4724663 11 Ca 1.0792584 0.0000000 -0.0000000 0.0000000 3.0239625 -0.7192685 -0.0000000 -0.1899390 2.4724663 12 Ca 2.5377864 -0.8420815 0.6229048 -0.8420815 1.5654344 -0.3596342 0.1644920 -0.0949695 2.4724663 13 Ca 2.5377864 -0.8420815 -0.6229048 -0.8420815 1.5654344 0.3596342 -0.1644920 0.0949695 2.4724663 14 Ca 1.0792584 0.0000000 0.0000000 0.0000000 3.0239625 0.7192685 -0.0000000 0.1899390 2.4724663 15 As -2.8115160 -0.0442293 0.3158926 -0.0442293 -2.8625877 -0.1823807 0.1219889 -0.0704303 -2.6609894 16 As -2.8881235 0.0000000 -0.0000000 0.0000000 -2.7859802 -0.3647613 -0.0000000 -0.1408607 -2.6609894 17 As -2.8115160 0.0442293 0.3158926 0.0442293 -2.8625877 0.1823807 0.1219889 0.0704303 -2.6609894 18 As -2.8115160 0.0442293 -0.3158926 0.0442293 -2.8625877 -0.1823807 -0.1219889 -0.0704303 -2.6609894 19 As -2.8881235 0.0000000 0.0000000 0.0000000 -2.7859802 0.3647613 -0.0000000 0.1408607 -2.6609894 20 As -2.8115160 -0.0442293 -0.3158926 -0.0442293 -2.8625877 0.1823807 -0.1219889 0.0704303 -2.6609894 21 As -2.6720620 -0.0000000 0.0000000 0.0000000 -2.6720620 -0.0000000 -0.0000000 0.0000000 -4.2019815 22 As -2.6720620 -0.0000000 0.0000000 0.0000000 -2.6720620 -0.0000000 -0.0000000 0.0000000 -4.2019815 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 7 ] 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: 0.51, Number of G-points: 283, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 -0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.574 ( -0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 -0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 -0.000 -0.000) 0.000 2.720 ( 0.000 -0.000 -0.000) 0.000 2.763 ( 0.000 -0.000 0.000) 0.000 2.763 ( 0.000 -0.000 0.000) 0.000 2.984 ( -0.000 -0.000 0.000) 0.000 3.123 ( 0.000 -0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.289 ( -0.000 0.000 0.000) 0.000 3.289 ( 0.000 -0.000 0.000) 0.000 3.327 ( -0.000 -0.000 -0.000) 0.000 3.356 ( 0.000 -0.000 0.000) 0.000 3.356 ( 0.000 0.000 -0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 -0.000 0.000) 0.000 3.865 ( 0.000 -0.000 -0.000) 0.000 3.865 ( 0.000 -0.000 -0.000) 0.000 3.865 ( 0.000 0.000 0.000) 0.000 4.002 ( 0.000 -0.000 0.000) 0.000 4.014 ( 0.000 0.000 0.000) 0.000 4.014 ( 0.000 -0.000 -0.000) 0.000 4.224 ( -0.000 -0.000 0.000) 0.000 4.331 ( 0.000 -0.000 -0.000) 0.000 4.352 ( -0.000 0.000 0.000) 0.000 4.352 ( 0.000 -0.000 -0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 -0.000 -0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 -0.000 -0.000) 0.000 5.020 ( 0.000 0.000 -0.000) 0.000 5.068 ( 0.000 -0.000 0.000) 0.000 5.323 ( 0.000 0.000 -0.000) 0.000 5.323 ( 0.000 -0.000 -0.000) 0.000 5.460 ( 0.000 0.000 -0.000) 0.000 5.460 ( 0.000 -0.000 -0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.674 ( -0.000 0.000 -0.000) 0.000 6.134 ( 0.000 -0.000 -0.000) 0.000 6.689 ( 0.000 0.000 -0.000) 0.000 6.890 ( 0.000 -0.000 0.000) 0.000 6.942 ( 0.000 0.000 0.000) 0.000 7.040 ( 0.000 -0.000 0.000) 0.000 7.040 ( 0.000 0.000 0.000) 0.000 7.097 ( 0.000 0.000 0.000) 0.000 7.352 ( 0.000 -0.000 0.000) 0.000 7.352 ( 0.000 -0.000 -0.000) 0.000 8.968 ( 0.000 0.000 -0.000) 0.000 9.246 ( 0.000 0.000 0.000) 0.000 10.352 ( -0.000 0.000 0.000) 0.000 10.352 ( -0.000 -0.000 -0.000) 0.000 10.851 ( -0.000 0.000 0.000) 0.000 10.851 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 20.230 11.680 0.000) 23.359 0.575 ( 23.692 13.679 0.000) 27.357 1.008 ( 40.338 23.289 0.000) 46.579 2.008 ( -4.797 -2.769 0.000) 5.539 2.082 ( 1.592 0.919 0.000) 1.839 2.354 ( -8.491 -4.902 0.000) 9.805 2.471 ( -5.894 -3.403 0.000) 6.805 2.538 ( -2.293 -1.324 0.000) 2.648 2.572 ( -0.761 -0.439 0.000) 0.878 2.592 ( -0.661 -0.382 0.000) 0.764 2.657 ( -0.284 -0.164 0.000) 0.328 2.748 ( 2.763 1.595 0.000) 3.190 2.779 ( 2.804 1.619 0.000) 3.238 2.784 ( 2.149 1.241 0.000) 2.481 2.817 ( 3.134 1.810 0.000) 3.619 2.912 ( -4.781 -2.761 0.000) 5.521 3.039 ( -4.610 -2.662 0.000) 5.323 3.139 ( 1.345 0.777 0.000) 1.554 3.217 ( -7.410 -4.278 0.000) 8.557 3.269 ( 0.382 0.220 0.000) 0.441 3.333 ( 0.505 0.292 0.000) 0.583 3.424 ( 4.163 2.404 0.000) 4.807 3.445 ( 1.259 0.727 0.000) 1.453 3.526 ( 3.730 2.154 0.000) 4.307 3.612 ( 4.620 2.667 0.000) 5.334 3.691 ( -8.480 -4.896 0.000) 9.792 3.775 ( -4.892 -2.825 0.000) 5.649 3.888 ( 1.050 0.606 0.000) 1.213 4.067 ( -0.374 -0.216 0.000) 0.432 4.082 ( 5.236 3.023 0.000) 6.046 4.173 ( 7.772 4.487 0.000) 8.974 4.221 ( -1.294 -0.747 0.000) 1.495 4.257 ( -2.783 -1.607 0.000) 3.214 4.342 ( -1.260 -0.727 0.000) 1.455 4.347 ( 0.505 0.292 0.000) 0.583 4.409 ( 0.261 0.151 0.000) 0.302 4.545 ( 0.241 0.139 0.000) 0.278 4.726 ( 4.750 2.743 0.000) 5.485 4.764 ( 2.132 1.231 0.000) 2.461 4.817 ( -5.026 -2.902 0.000) 5.803 4.859 ( -4.495 -2.595 0.000) 5.190 5.045 ( -0.504 -0.291 0.000) 0.582 5.066 ( 0.091 0.053 0.000) 0.105 5.280 ( -3.415 -1.972 0.000) 3.944 5.323 ( 4.050 2.339 0.000) 4.677 5.425 ( -2.840 -1.640 0.000) 3.279 5.432 ( -2.315 -1.337 0.000) 2.674 5.607 ( -1.653 -0.955 0.000) 1.909 5.649 ( -0.926 -0.535 0.000) 1.069 5.680 ( 0.498 0.288 0.000) 0.575 5.900 ( 1.948 1.125 0.000) 2.250 6.153 ( 2.392 1.381 0.000) 2.762 6.605 ( -5.856 -3.381 0.000) 6.762 6.862 ( -4.264 -2.462 0.000) 4.924 6.919 ( 2.229 1.287 0.000) 2.574 6.986 ( -2.470 -1.426 0.000) 2.852 7.165 ( 3.554 2.052 0.000) 4.104 7.176 ( 7.554 4.361 0.000) 8.722 7.342 ( -0.783 -0.452 0.000) 0.904 7.650 ( -1.067 -0.616 0.000) 1.232 8.980 ( 1.015 0.586 0.000) 1.171 9.222 ( -1.918 -1.108 0.000) 2.215 10.383 ( 2.449 1.414 0.000) 2.828 10.384 ( 2.592 1.496 0.000) 2.993 10.819 ( -2.621 -1.513 0.000) 3.026 10.923 ( -1.953 -1.128 0.000) 2.255 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 18.583 10.729 0.000) 21.457 1.093 ( 19.124 11.041 0.000) 22.082 1.794 ( -12.769 -7.372 0.000) 14.744 1.826 ( 21.375 12.341 0.000) 24.682 2.104 ( 4.566 2.636 0.000) 5.272 2.216 ( -2.989 -1.726 0.000) 3.451 2.388 ( 0.205 0.118 0.000) 0.237 2.473 ( -3.183 -1.838 0.000) 3.676 2.543 ( -1.599 -0.923 0.000) 1.846 2.566 ( -1.146 -0.662 0.000) 1.324 2.666 ( 0.884 0.511 0.000) 1.021 2.686 ( -4.242 -2.449 0.000) 4.898 2.795 ( -1.553 -0.897 0.000) 1.794 2.849 ( -0.425 -0.245 0.000) 0.491 2.855 ( 2.374 1.371 0.000) 2.742 2.898 ( 2.703 1.560 0.000) 3.121 2.987 ( -2.394 -1.382 0.000) 2.765 3.033 ( -5.836 -3.369 0.000) 6.738 3.122 ( -2.746 -1.585 0.000) 3.170 3.350 ( 5.332 3.078 0.000) 6.157 3.382 ( 3.947 2.279 0.000) 4.558 3.452 ( -0.282 -0.163 0.000) 0.326 3.516 ( 0.534 0.308 0.000) 0.616 3.542 ( -1.304 -0.753 0.000) 1.505 3.591 ( 0.447 0.258 0.000) 0.516 3.651 ( -0.574 -0.331 0.000) 0.662 3.724 ( -0.623 -0.359 0.000) 0.719 3.898 ( -0.018 -0.010 0.000) 0.021 3.936 ( -5.929 -3.423 0.000) 6.846 4.153 ( -0.826 -0.477 0.000) 0.954 4.219 ( 0.175 0.101 0.000) 0.202 4.245 ( 0.202 0.117 0.000) 0.234 4.312 ( 4.947 2.856 0.000) 5.712 4.320 ( -0.486 -0.281 0.000) 0.561 4.427 ( 4.601 2.657 0.000) 5.313 4.473 ( 3.783 2.184 0.000) 4.368 4.546 ( 1.280 0.739 0.000) 1.477 4.652 ( -5.109 -2.950 0.000) 5.900 4.730 ( -4.552 -2.628 0.000) 5.256 4.831 ( 1.033 0.596 0.000) 1.193 4.833 ( 1.599 0.923 0.000) 1.847 4.977 ( -4.347 -2.510 0.000) 5.019 5.069 ( -0.066 -0.038 0.000) 0.077 5.192 ( -2.567 -1.482 0.000) 2.964 5.354 ( -3.996 -2.307 0.000) 4.614 5.356 ( -1.023 -0.590 0.000) 1.181 5.435 ( 3.844 2.219 0.000) 4.438 5.576 ( -3.735 -2.156 0.000) 4.312 5.582 ( -1.523 -0.879 0.000) 1.759 5.694 ( 0.506 0.292 0.000) 0.584 5.970 ( 3.489 2.014 0.000) 4.028 6.272 ( 7.081 4.088 0.000) 8.176 6.459 ( -5.733 -3.310 0.000) 6.620 6.742 ( -5.843 -3.373 0.000) 6.747 6.939 ( -1.155 -0.667 0.000) 1.334 6.984 ( 2.459 1.419 0.000) 2.839 7.237 ( 2.305 1.331 0.000) 2.661 7.318 ( -1.124 -0.649 0.000) 1.298 7.340 ( 5.733 3.310 0.000) 6.620 7.614 ( -1.821 -1.051 0.000) 2.102 9.013 ( 1.652 0.954 0.000) 1.907 9.165 ( -2.571 -1.484 0.000) 2.968 10.455 ( 3.135 1.810 0.000) 3.620 10.468 ( 4.312 2.490 0.000) 4.979 10.733 ( -4.340 -2.506 0.000) 5.012 10.864 ( -2.648 -1.529 0.000) 3.057 ======================= Grid point 3 (4/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.287 ( -0.000 -0.000 0.000) 0.000 1.377 ( -0.000 -0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 2.186 ( 0.000 0.000 0.000) 0.000 2.389 ( -0.000 -0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.459 ( -0.000 -0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.920 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.479 ( 0.000 0.000 0.000) 0.000 3.479 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.882 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.310 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.473 ( -0.000 -0.000 0.000) 0.000 4.543 ( -0.000 -0.000 0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 4.567 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.771 ( -0.000 -0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 5.066 ( 0.000 0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.358 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.519 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.700 ( 0.000 0.000 0.000) 0.000 6.025 ( 0.000 0.000 0.000) 0.000 6.375 ( 0.000 0.000 0.000) 0.000 6.402 ( 0.000 0.000 0.000) 0.000 6.636 ( 0.000 0.000 0.000) 0.000 6.925 ( 0.000 0.000 0.000) 0.000 7.018 ( 0.000 0.000 0.000) 0.000 7.266 ( 0.000 0.000 0.000) 0.000 7.300 ( 0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 7.583 ( 0.000 0.000 0.000) 0.000 9.042 ( 0.000 0.000 0.000) 0.000 9.124 ( 0.000 0.000 0.000) 0.000 10.500 ( 0.000 0.000 0.000) 0.000 10.551 ( 0.000 0.000 0.000) 0.000 10.651 ( 0.000 0.000 0.000) 0.000 10.825 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/28) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 12.752 22.088 0.000) 25.505 0.966 ( 12.112 20.979 0.000) 24.224 1.617 ( 17.173 29.745 0.000) 34.347 1.967 ( -1.366 -2.366 0.000) 2.732 1.988 ( -4.791 -8.298 0.000) 9.581 2.260 ( -3.070 -5.318 0.000) 6.140 2.402 ( -0.507 -0.878 0.000) 1.014 2.506 ( -0.559 -0.969 0.000) 1.118 2.553 ( -0.707 -1.225 0.000) 1.414 2.568 ( -1.205 -2.086 0.000) 2.409 2.624 ( -1.447 -2.506 0.000) 2.894 2.734 ( -1.867 -3.233 0.000) 3.734 2.765 ( -0.894 -1.548 0.000) 1.787 2.835 ( 0.603 1.044 0.000) 1.206 2.887 ( -1.247 -2.161 0.000) 2.495 2.890 ( 2.486 4.306 0.000) 4.973 2.977 ( 0.134 0.232 0.000) 0.268 3.071 ( -2.178 -3.772 0.000) 4.355 3.212 ( -0.611 -1.059 0.000) 1.223 3.242 ( 0.233 0.403 0.000) 0.465 3.387 ( 2.765 4.788 0.000) 5.529 3.482 ( 1.728 2.992 0.000) 3.455 3.494 ( 0.196 0.340 0.000) 0.392 3.549 ( -0.818 -1.417 0.000) 1.636 3.605 ( -0.988 -1.712 0.000) 1.977 3.646 ( -1.037 -1.796 0.000) 2.074 3.684 ( 2.017 3.493 0.000) 4.033 3.953 ( -3.389 -5.869 0.000) 6.777 3.986 ( -0.695 -1.204 0.000) 1.390 4.100 ( 1.208 2.092 0.000) 2.415 4.207 ( -0.946 -1.639 0.000) 1.893 4.226 ( -0.975 -1.689 0.000) 1.951 4.299 ( 1.913 3.314 0.000) 3.826 4.356 ( 1.492 2.584 0.000) 2.983 4.371 ( 1.579 2.735 0.000) 3.158 4.419 ( 1.372 2.377 0.000) 2.745 4.508 ( -2.079 -3.602 0.000) 4.159 4.717 ( -1.552 -2.689 0.000) 3.105 4.778 ( -1.347 -2.333 0.000) 2.694 4.825 ( 1.480 2.564 0.000) 2.961 4.864 ( 3.122 5.407 0.000) 6.244 5.018 ( -1.812 -3.138 0.000) 3.623 5.051 ( -0.634 -1.099 0.000) 1.268 5.205 ( -2.687 -4.655 0.000) 5.375 5.316 ( -2.029 -3.514 0.000) 4.058 5.392 ( -0.916 -1.587 0.000) 1.832 5.453 ( 2.165 3.751 0.000) 4.331 5.590 ( -0.160 -0.278 0.000) 0.321 5.594 ( -2.779 -4.814 0.000) 5.559 5.702 ( 0.844 1.461 0.000) 1.687 5.931 ( 1.368 2.369 0.000) 2.735 6.227 ( 3.516 6.090 0.000) 7.032 6.477 ( -4.590 -7.950 0.000) 9.179 6.777 ( -3.206 -5.553 0.000) 6.412 6.963 ( -0.504 -0.873 0.000) 1.008 6.966 ( 1.687 2.922 0.000) 3.374 7.227 ( 1.818 3.149 0.000) 3.636 7.293 ( 3.348 5.800 0.000) 6.697 7.329 ( -0.178 -0.308 0.000) 0.356 7.623 ( -1.137 -1.969 0.000) 2.274 9.003 ( 0.911 1.579 0.000) 1.823 9.181 ( -1.533 -2.655 0.000) 3.066 10.434 ( 1.996 3.457 0.000) 3.992 10.445 ( 2.409 4.172 0.000) 4.817 10.762 ( -2.236 -3.873 0.000) 4.472 10.876 ( -1.832 -3.173 0.000) 3.664 ======================= Grid point 9 (6/28) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 7.760 18.245 0.000) 19.827 1.356 ( 10.625 13.964 0.000) 17.546 1.700 ( -16.584 -2.557 0.000) 16.780 1.899 ( -1.668 0.206 0.000) 1.680 2.127 ( 3.093 -5.832 0.000) 6.602 2.182 ( 12.439 -1.894 0.000) 12.582 2.420 ( 0.338 2.069 0.000) 2.097 2.473 ( -3.365 0.258 0.000) 3.375 2.511 ( 0.693 0.255 0.000) 0.738 2.546 ( -1.308 -1.720 0.000) 2.161 2.602 ( 3.077 -2.199 0.000) 3.782 2.710 ( 0.120 1.874 0.000) 1.878 2.734 ( 0.664 -2.873 0.000) 2.949 2.793 ( -2.191 -5.228 0.000) 5.668 2.841 ( -0.280 -1.900 0.000) 1.920 2.891 ( -2.179 -2.764 0.000) 3.520 3.021 ( -0.139 5.343 0.000) 5.345 3.064 ( -0.624 3.825 0.000) 3.876 3.157 ( -5.166 4.523 0.000) 6.866 3.312 ( 6.665 -3.829 0.000) 7.686 3.386 ( -2.987 -3.149 0.000) 4.340 3.439 ( -0.483 -4.238 0.000) 4.266 3.543 ( 3.084 6.316 0.000) 7.028 3.592 ( -0.513 0.973 0.000) 1.100 3.623 ( 0.866 6.732 0.000) 6.787 3.708 ( -2.408 4.159 0.000) 4.806 3.714 ( 0.847 2.188 0.000) 2.347 3.832 ( 0.305 -5.193 0.000) 5.202 3.939 ( -2.618 0.617 0.000) 2.689 4.108 ( 0.808 -7.861 0.000) 7.903 4.128 ( -1.672 -3.387 0.000) 3.777 4.226 ( 1.794 -1.180 0.000) 2.148 4.323 ( -0.458 0.854 0.000) 0.969 4.374 ( 0.445 -0.361 0.000) 0.573 4.415 ( 3.270 -4.559 0.000) 5.611 4.440 ( 0.742 -5.694 0.000) 5.742 4.531 ( 2.279 7.702 0.000) 8.032 4.717 ( -0.862 5.007 0.000) 5.081 4.762 ( -0.937 3.831 0.000) 3.944 4.862 ( 0.134 1.361 0.000) 1.368 4.894 ( -5.140 1.471 0.000) 5.347 4.940 ( -3.416 1.061 0.000) 3.577 5.032 ( 1.468 -3.100 0.000) 3.430 5.158 ( 2.289 -2.276 0.000) 3.228 5.220 ( -1.624 -6.413 0.000) 6.616 5.387 ( 0.865 0.798 0.000) 1.177 5.479 ( -2.553 -4.469 0.000) 5.147 5.534 ( 1.332 3.453 0.000) 3.701 5.581 ( -2.378 1.826 0.000) 2.998 5.728 ( -0.425 2.278 0.000) 2.318 6.005 ( 3.214 2.427 0.000) 4.027 6.317 ( -1.588 -9.238 0.000) 9.374 6.381 ( 4.845 5.814 0.000) 7.568 6.645 ( -3.965 -5.848 0.000) 7.065 6.951 ( -1.016 1.121 0.000) 1.513 7.019 ( 0.944 1.748 0.000) 1.987 7.275 ( 0.460 1.924 0.000) 1.978 7.304 ( -0.566 -0.551 0.000) 0.790 7.415 ( 2.499 3.930 0.000) 4.657 7.574 ( -1.017 -2.843 0.000) 3.019 9.040 ( 1.064 1.642 0.000) 1.957 9.125 ( -1.361 -2.229 0.000) 2.612 10.506 ( 1.329 3.135 0.000) 3.405 10.542 ( 3.061 4.265 0.000) 5.250 10.669 ( -3.404 -3.578 0.000) 4.939 10.810 ( -0.870 -3.428 0.000) 3.537 ======================= Grid point 15 (7/28) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -2.651 -4.591 0.000) 5.302 1.530 ( 2.651 4.591 0.000) 5.302 1.690 ( -0.000 -0.000 0.000) 0.000 1.990 ( -0.712 -1.233 0.000) 1.424 1.990 ( 0.712 1.233 0.000) 1.424 2.055 ( -0.000 -0.000 0.000) 0.000 2.473 ( -1.542 -2.670 0.000) 3.083 2.473 ( 1.542 2.670 0.000) 3.083 2.520 ( -1.907 -3.303 0.000) 3.814 2.520 ( 1.907 3.303 0.000) 3.814 2.572 ( -0.000 -0.000 0.000) 0.000 2.717 ( -0.854 -1.479 0.000) 1.708 2.717 ( 0.854 1.479 0.000) 1.708 2.767 ( -2.091 -3.623 0.000) 4.183 2.767 ( 2.091 3.623 0.000) 4.183 2.864 ( -0.000 -0.000 0.000) 0.000 3.081 ( -0.000 -0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.269 ( -2.074 -3.592 0.000) 4.148 3.269 ( 2.074 3.592 0.000) 4.148 3.310 ( -0.000 -0.000 0.000) 0.000 3.371 ( -0.000 -0.000 0.000) 0.000 3.627 ( -0.672 -1.164 0.000) 1.344 3.627 ( 0.672 1.164 0.000) 1.344 3.750 ( -0.000 -0.000 0.000) 0.000 3.758 ( -1.344 -2.329 0.000) 2.689 3.758 ( 1.344 2.329 0.000) 2.689 3.765 ( 0.000 0.000 0.000) 0.000 3.910 ( -0.000 -0.000 0.000) 0.000 4.025 ( -1.536 -2.660 0.000) 3.071 4.025 ( 1.536 2.660 0.000) 3.071 4.217 ( -0.000 -0.000 0.000) 0.000 4.349 ( -0.772 -1.337 0.000) 1.543 4.349 ( 0.772 1.337 0.000) 1.543 4.370 ( -0.316 -0.548 0.000) 0.632 4.370 ( 0.316 0.548 0.000) 0.632 4.690 ( -3.022 -5.234 0.000) 6.044 4.690 ( 3.022 5.234 0.000) 6.044 4.870 ( -0.000 -0.000 0.000) 0.000 4.896 ( -0.330 -0.572 0.000) 0.660 4.896 ( 0.330 0.572 0.000) 0.660 4.931 ( 0.000 0.000 0.000) 0.000 4.982 ( -0.000 -0.000 0.000) 0.000 5.133 ( -0.595 -1.030 0.000) 1.190 5.133 ( 0.595 1.030 0.000) 1.190 5.404 ( -0.894 -1.548 0.000) 1.788 5.404 ( 0.894 1.548 0.000) 1.788 5.570 ( -0.000 -0.000 0.000) 0.000 5.625 ( -0.000 -0.000 0.000) 0.000 5.758 ( -0.000 -0.000 0.000) 0.000 6.116 ( -4.321 -7.484 0.000) 8.642 6.116 ( 4.321 7.484 0.000) 8.642 6.513 ( -3.328 -5.763 0.000) 6.655 6.513 ( 3.328 5.763 0.000) 6.655 6.964 ( -0.000 -0.000 0.000) 0.000 7.040 ( -0.000 -0.000 0.000) 0.000 7.298 ( -0.028 -0.048 0.000) 0.056 7.298 ( 0.028 0.048 0.000) 0.056 7.500 ( -2.062 -3.572 0.000) 4.125 7.500 ( 2.062 3.572 0.000) 4.125 9.079 ( -1.060 -1.835 0.000) 2.119 9.079 ( 1.060 1.835 0.000) 2.119 10.564 ( 0.000 0.000 0.000) 0.000 10.606 ( -0.428 -0.740 0.000) 0.855 10.606 ( 0.428 0.740 0.000) 0.855 10.757 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 43 (8/28) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -0.000 0.000 21.449) 21.449 0.450 ( 0.000 0.000 21.449) 21.449 0.970 ( -0.000 0.000 46.255) 46.255 2.105 ( 0.000 0.000 2.385) 2.385 2.105 ( 0.000 -0.000 2.385) 2.385 2.326 ( -0.000 0.000 -15.371) 15.371 2.326 ( 0.000 -0.000 -15.371) 15.371 2.346 ( 0.000 -0.000 -12.746) 12.746 2.346 ( -0.000 0.000 -12.746) 12.746 2.573 ( 0.000 0.000 2.693) 2.693 2.679 ( 0.000 -0.000 -3.449) 3.449 2.778 ( 0.000 0.000 4.435) 4.435 2.778 ( -0.000 0.000 4.435) 4.435 2.853 ( 0.000 -0.000 1.511) 1.511 2.853 ( 0.000 -0.000 1.511) 1.511 2.967 ( 0.000 -0.000 -1.648) 1.648 3.116 ( -0.000 0.000 -0.874) 0.874 3.116 ( -0.000 0.000 -0.874) 0.874 3.272 ( 0.000 0.000 -1.589) 1.589 3.272 ( 0.000 -0.000 -1.589) 1.589 3.393 ( 0.000 -0.000 4.578) 4.578 3.393 ( 0.000 0.000 4.578) 4.578 3.450 ( 0.000 -0.000 -3.454) 3.454 3.471 ( 0.000 0.000 0.423) 0.423 3.596 ( 0.000 -0.000 5.138) 5.138 3.873 ( 0.000 0.000 0.786) 0.786 3.887 ( 0.000 0.000 1.704) 1.704 3.887 ( -0.000 0.000 1.704) 1.704 3.997 ( -0.000 0.000 -0.563) 0.563 4.014 ( 0.000 -0.000 -16.212) 16.212 4.061 ( 0.000 0.000 5.188) 5.188 4.061 ( 0.000 0.000 5.188) 5.188 4.334 ( -0.000 -0.000 -2.782) 2.782 4.439 ( -0.000 0.000 7.558) 7.558 4.439 ( 0.000 0.000 7.558) 7.558 4.539 ( 0.000 0.000 0.924) 0.924 4.539 ( 0.000 0.000 0.924) 0.924 4.761 ( 0.000 0.000 1.433) 1.433 4.761 ( -0.000 0.000 1.433) 1.433 4.877 ( -0.000 -0.000 -11.992) 11.992 4.921 ( 0.000 -0.000 0.503) 0.503 4.921 ( 0.000 -0.000 0.503) 0.503 4.951 ( 0.000 -0.000 16.878) 16.878 5.312 ( -0.000 0.000 -1.004) 1.004 5.312 ( 0.000 0.000 -1.004) 1.004 5.445 ( 0.000 -0.000 -1.448) 1.448 5.445 ( 0.000 0.000 -1.448) 1.448 5.622 ( 0.000 0.000 -5.079) 5.079 5.622 ( -0.000 0.000 -5.079) 5.079 5.705 ( 0.000 0.000 4.683) 4.683 6.029 ( 0.000 0.000 3.416) 3.416 6.203 ( 0.000 0.000 4.347) 4.347 6.496 ( 0.000 0.000 -13.985) 13.985 6.900 ( 0.000 0.000 1.001) 1.001 7.028 ( 0.000 0.000 3.670) 3.670 7.061 ( -0.000 0.000 1.964) 1.964 7.061 ( 0.000 0.000 1.964) 1.964 7.086 ( 0.000 0.000 -1.000) 1.000 7.335 ( 0.000 0.000 -1.582) 1.582 7.335 ( -0.000 0.000 -1.582) 1.582 9.228 ( 0.000 -0.000 2.821) 2.821 9.265 ( 0.000 -0.000 1.886) 1.886 10.388 ( -0.000 0.000 3.446) 3.446 10.388 ( 0.000 0.000 3.446) 3.446 10.836 ( 0.000 0.000 -1.511) 1.511 10.836 ( 0.000 0.000 -1.511) 1.511 ======================= Grid point 44 (9/28) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 14.859 8.579 14.488) 22.456 0.786 ( 19.226 11.100 13.097) 25.776 1.324 ( 25.306 14.610 28.561) 40.860 2.062 ( -5.134 -2.964 4.108) 7.213 2.136 ( 2.079 1.200 3.143) 3.955 2.222 ( -4.871 -2.813 -13.207) 14.355 2.261 ( -2.833 -1.635 -14.569) 14.931 2.361 ( -0.478 -0.276 -12.072) 12.084 2.418 ( 3.111 1.796 -10.160) 10.776 2.526 ( -2.885 -1.666 -1.010) 3.481 2.656 ( -1.841 -1.063 -6.582) 6.917 2.748 ( -1.471 -0.849 1.705) 2.407 2.797 ( -3.762 -2.172 -0.863) 4.428 2.853 ( 3.091 1.785 4.322) 5.605 2.866 ( -0.194 -0.112 2.049) 2.061 2.940 ( -0.869 -0.502 1.209) 1.571 3.048 ( -2.666 -1.539 0.957) 3.224 3.129 ( 0.934 0.539 -0.409) 1.154 3.242 ( -3.915 -2.260 -1.153) 4.665 3.259 ( 0.952 0.549 -0.449) 1.187 3.365 ( -2.832 -1.635 2.787) 4.296 3.444 ( 2.406 1.389 -1.929) 3.382 3.455 ( 3.849 2.222 2.948) 5.334 3.526 ( 3.897 2.250 4.578) 6.419 3.672 ( 4.865 2.809 3.920) 6.850 3.733 ( -7.510 -4.336 3.656) 9.411 3.835 ( -4.842 -2.795 3.129) 6.407 3.894 ( 1.059 0.612 1.037) 1.604 3.961 ( -2.797 -1.615 -14.462) 14.818 4.089 ( -0.013 -0.007 1.358) 1.358 4.092 ( 5.055 2.919 0.250) 5.842 4.197 ( 8.097 4.675 2.746) 9.744 4.236 ( -0.964 -0.557 -1.486) 1.857 4.413 ( -1.347 -0.778 5.943) 6.143 4.437 ( 0.109 0.063 6.428) 6.429 4.556 ( 0.241 0.139 1.090) 1.125 4.633 ( 1.592 0.919 8.846) 9.035 4.711 ( -1.323 -0.764 6.834) 7.002 4.775 ( 1.471 0.849 0.988) 1.965 4.779 ( -4.054 -2.341 -4.341) 6.384 4.871 ( -3.614 -2.087 1.292) 4.369 4.967 ( 1.185 0.684 -3.984) 4.212 5.161 ( 9.074 5.239 0.680) 10.500 5.271 ( -3.323 -1.919 -0.848) 3.930 5.360 ( 2.410 1.391 2.204) 3.549 5.417 ( -2.374 -1.371 -1.555) 3.152 5.441 ( -0.491 -0.283 0.002) 0.567 5.578 ( -2.646 -1.527 -2.893) 4.207 5.629 ( 0.503 0.290 -5.096) 5.129 5.659 ( -3.125 -1.804 4.146) 5.497 5.920 ( -5.063 -2.923 3.364) 6.745 6.177 ( 1.074 0.620 1.445) 1.904 6.428 ( -5.019 -2.898 -13.507) 14.698 6.904 ( -5.655 -3.265 1.319) 6.662 6.926 ( 2.012 1.161 0.733) 2.436 6.994 ( -2.628 -1.517 0.687) 3.111 7.166 ( 3.672 2.120 0.242) 4.247 7.211 ( 7.189 4.151 2.676) 8.722 7.328 ( -0.591 -0.341 -1.348) 1.511 7.491 ( 6.301 3.638 -7.630) 10.543 9.132 ( -4.047 -2.336 8.156) 9.399 9.243 ( -1.733 -1.001 2.076) 2.883 10.416 ( 2.231 1.288 3.172) 4.087 10.416 ( 2.318 1.338 3.122) 4.113 10.807 ( -2.362 -1.364 -1.205) 2.982 10.860 ( 0.214 0.123 -3.675) 3.683 ======================= Grid point 45 (10/28) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.053 ( 16.872 9.741 9.018) 21.468 1.231 ( 17.499 10.103 9.801) 22.457 1.828 ( -13.047 -7.533 2.376) 15.252 1.844 ( 9.046 5.223 1.205) 10.514 2.151 ( 2.766 1.597 0.733) 3.277 2.161 ( -0.981 -0.566 -6.237) 6.339 2.289 ( 5.943 3.431 -5.953) 9.085 2.322 ( -2.662 -1.537 -10.890) 11.316 2.470 ( -1.451 -0.838 -5.880) 6.114 2.474 ( 1.188 0.686 -1.247) 1.854 2.623 ( 0.169 0.098 -9.596) 9.598 2.673 ( -4.696 -2.711 -0.969) 5.508 2.728 ( -0.281 -0.162 -2.840) 2.858 2.813 ( -2.104 -1.215 0.679) 2.523 2.895 ( 1.358 0.784 0.569) 1.668 2.975 ( 0.962 0.555 3.486) 3.658 3.061 ( 0.831 0.480 5.062) 5.152 3.090 ( -6.317 -3.647 4.435) 8.537 3.135 ( 0.742 0.429 3.536) 3.639 3.351 ( 5.343 3.085 0.378) 6.181 3.369 ( 2.267 1.309 -0.036) 2.618 3.488 ( 1.219 0.704 -2.354) 2.743 3.541 ( 2.643 1.526 1.467) 3.386 3.585 ( -4.332 -2.501 4.331) 6.617 3.602 ( 1.618 0.934 5.376) 5.691 3.699 ( -2.959 -1.708 0.743) 3.497 3.799 ( 1.501 0.867 5.639) 5.899 3.875 ( -3.106 -1.793 -2.775) 4.535 3.913 ( 0.630 0.363 1.916) 2.049 4.076 ( 0.190 0.110 -6.851) 6.855 4.177 ( 0.370 0.214 0.855) 0.956 4.248 ( -0.075 -0.043 -0.569) 0.576 4.326 ( 2.367 1.367 2.133) 3.467 4.429 ( -1.228 -0.709 3.859) 4.111 4.443 ( 3.742 2.160 1.752) 4.663 4.560 ( 1.732 1.000 1.333) 2.404 4.608 ( -1.689 -0.975 8.009) 8.243 4.652 ( -2.551 -1.473 6.487) 7.125 4.741 ( -3.700 -2.136 0.897) 4.365 4.776 ( 1.432 0.827 -3.334) 3.722 4.852 ( 0.712 0.411 2.070) 2.228 4.995 ( 1.971 1.138 1.755) 2.874 5.184 ( -2.610 -1.507 -0.796) 3.118 5.231 ( -3.291 -1.900 10.653) 11.311 5.338 ( -4.009 -2.315 -1.618) 4.904 5.387 ( 0.478 0.276 1.035) 1.172 5.431 ( 1.311 0.757 0.608) 1.631 5.545 ( -1.351 -0.780 -2.749) 3.160 5.599 ( -2.005 -1.158 1.710) 2.879 5.643 ( 0.556 0.321 -5.017) 5.058 5.882 ( 2.112 1.219 -5.895) 6.379 6.255 ( 1.693 0.977 -5.131) 5.491 6.302 ( -1.888 -1.090 -9.558) 9.804 6.760 ( -6.342 -3.661 -0.405) 7.334 6.945 ( -1.174 -0.678 0.593) 1.480 6.984 ( 2.123 1.226 0.049) 2.452 7.239 ( 2.279 1.316 0.252) 2.644 7.310 ( -0.818 -0.472 -0.736) 1.198 7.364 ( 5.243 3.027 1.920) 6.351 7.564 ( 0.675 0.389 -3.805) 3.883 9.088 ( -0.225 -0.130 6.118) 6.124 9.193 ( -2.209 -1.275 2.641) 3.671 10.481 ( 2.860 1.651 2.553) 4.174 10.492 ( 3.858 2.227 2.253) 4.992 10.730 ( -3.901 -2.252 -0.373) 4.520 10.835 ( -1.816 -1.049 -2.437) 3.215 ======================= Grid point 46 (11/28) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -0.000 -0.000 8.495) 8.495 1.519 ( -0.000 -0.000 12.005) 12.005 1.548 ( 0.000 0.000 1.607) 1.607 1.789 ( 0.000 0.000 -8.741) 8.741 2.153 ( 0.000 0.000 -4.144) 4.144 2.246 ( 0.000 0.000 -9.266) 9.266 2.276 ( 0.000 0.000 -11.006) 11.006 2.404 ( 0.000 0.000 -8.623) 8.623 2.455 ( 0.000 0.000 -7.171) 7.171 2.466 ( 0.000 0.000 0.856) 0.856 2.616 ( 0.000 0.000 -0.849) 0.849 2.648 ( 0.000 0.000 -4.756) 4.756 2.769 ( -0.000 -0.000 -1.889) 1.889 2.796 ( 0.000 0.000 3.361) 3.361 2.940 ( -0.000 -0.000 0.800) 0.800 2.947 ( 0.000 0.000 -0.659) 0.659 2.962 ( 0.000 0.000 5.873) 5.873 3.078 ( 0.000 0.000 10.076) 10.076 3.160 ( 0.000 0.000 9.544) 9.544 3.428 ( 0.000 0.000 -2.173) 2.173 3.439 ( 0.000 0.000 0.744) 0.744 3.498 ( 0.000 0.000 -3.855) 3.855 3.511 ( 0.000 0.000 2.734) 2.734 3.585 ( 0.000 0.000 1.067) 1.067 3.598 ( 0.000 0.000 6.962) 6.962 3.652 ( 0.000 0.000 0.106) 0.106 3.794 ( 0.000 0.000 7.987) 7.987 3.864 ( 0.000 0.000 0.591) 0.591 3.925 ( 0.000 0.000 2.419) 2.419 4.081 ( 0.000 0.000 -8.374) 8.374 4.152 ( 0.000 0.000 2.486) 2.486 4.244 ( 0.000 0.000 -3.032) 3.032 4.364 ( 0.000 0.000 -1.517) 1.517 4.399 ( 0.000 0.000 3.739) 3.739 4.483 ( -0.000 -0.000 0.927) 0.927 4.590 ( 0.000 0.000 4.544) 4.544 4.593 ( 0.000 0.000 2.768) 2.768 4.616 ( 0.000 0.000 9.333) 9.333 4.746 ( 0.000 0.000 0.144) 0.144 4.799 ( 0.000 0.000 -5.068) 5.068 4.803 ( -0.000 -0.000 2.998) 2.998 5.048 ( 0.000 0.000 11.265) 11.265 5.146 ( 0.000 0.000 7.143) 7.143 5.180 ( -0.000 -0.000 -0.891) 0.891 5.264 ( 0.000 0.000 -1.626) 1.626 5.391 ( 0.000 0.000 1.334) 1.334 5.464 ( 0.000 0.000 -1.771) 1.771 5.520 ( 0.000 0.000 0.240) 0.240 5.565 ( 0.000 0.000 0.912) 0.912 5.650 ( 0.000 0.000 -4.946) 4.946 5.942 ( 0.000 0.000 -6.822) 6.822 6.186 ( 0.000 0.000 -14.995) 14.995 6.381 ( 0.000 0.000 -2.418) 2.418 6.655 ( 0.000 0.000 -0.791) 0.791 6.931 ( 0.000 0.000 0.585) 0.585 7.014 ( 0.000 0.000 -0.414) 0.414 7.268 ( 0.000 0.000 0.153) 0.153 7.298 ( 0.000 0.000 -0.251) 0.251 7.435 ( 0.000 0.000 1.276) 1.276 7.563 ( 0.000 0.000 -1.759) 1.759 9.093 ( 0.000 0.000 4.589) 4.589 9.159 ( 0.000 0.000 3.248) 3.248 10.522 ( 0.000 0.000 2.157) 2.157 10.566 ( 0.000 0.000 1.406) 1.406 10.656 ( 0.000 0.000 0.455) 0.455 10.806 ( 0.000 0.000 -1.703) 1.703 ======================= Grid point 51 (12/28) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 11.287 19.550 9.491) 24.489 1.103 ( 10.288 17.819 9.405) 22.623 1.729 ( 10.263 17.777 9.908) 22.793 2.018 ( -4.976 -8.618 1.079) 10.010 2.033 ( -0.533 -0.924 6.138) 6.230 2.171 ( -1.530 -2.650 -9.202) 9.698 2.252 ( 0.280 0.486 -15.769) 15.779 2.361 ( 0.790 1.369 -2.714) 3.141 2.474 ( 1.593 2.760 -8.208) 8.805 2.474 ( -1.594 -2.761 -4.154) 5.236 2.647 ( -3.347 -5.798 -0.593) 6.721 2.651 ( -0.268 -0.463 -10.932) 10.945 2.743 ( -1.963 -3.400 -0.430) 3.949 2.823 ( -1.736 -3.007 1.657) 3.847 2.933 ( 2.461 4.262 2.520) 5.529 2.972 ( 0.038 0.065 5.097) 5.098 3.034 ( -0.071 -0.123 4.137) 4.139 3.058 ( -1.218 -2.109 -1.318) 2.769 3.226 ( -0.776 -1.343 0.589) 1.659 3.246 ( 0.881 1.525 1.552) 2.347 3.414 ( 3.021 5.232 2.283) 6.459 3.472 ( 0.274 0.475 -3.640) 3.681 3.528 ( 1.144 1.982 1.782) 2.900 3.578 ( 1.158 2.006 6.152) 6.574 3.637 ( -1.764 -3.056 3.148) 4.728 3.708 ( -1.442 -2.497 4.142) 5.046 3.757 ( 2.249 3.895 4.990) 6.717 3.851 ( -2.717 -4.706 -7.848) 9.546 4.020 ( -0.513 -0.888 3.495) 3.642 4.071 ( 0.673 1.165 -4.929) 5.109 4.131 ( 1.805 3.127 -1.145) 3.788 4.221 ( -0.760 -1.316 0.764) 1.700 4.349 ( 2.525 4.374 3.492) 6.140 4.373 ( -1.292 -2.238 -0.104) 2.587 4.412 ( -0.132 -0.229 4.672) 4.679 4.533 ( -0.624 -1.082 2.658) 2.937 4.626 ( -1.045 -1.811 16.048) 16.184 4.707 ( -0.950 -1.646 -1.329) 2.319 4.727 ( 0.457 0.792 -3.219) 3.346 4.836 ( 0.220 0.381 3.314) 3.343 4.867 ( 2.954 5.117 0.282) 5.916 4.965 ( -0.551 -0.954 -1.888) 2.186 5.203 ( -2.329 -4.033 -0.532) 4.687 5.235 ( -0.415 -0.718 5.965) 6.022 5.328 ( -2.552 -4.419 4.228) 6.627 5.430 ( 1.791 3.103 -1.320) 3.818 5.434 ( -0.206 -0.356 1.741) 1.789 5.541 ( -0.977 -1.692 -4.784) 5.168 5.604 ( -1.283 -2.222 1.745) 3.102 5.652 ( 0.862 1.492 -4.769) 5.071 5.860 ( -0.775 -1.342 -3.505) 3.832 6.232 ( 2.892 5.009 -0.592) 5.814 6.319 ( -4.104 -7.109 -12.880) 15.274 6.794 ( -3.920 -6.789 -0.188) 7.842 6.968 ( -0.567 -0.981 0.394) 1.200 6.968 ( 1.483 2.568 0.236) 2.975 7.229 ( 1.817 3.147 0.244) 3.642 7.308 ( 0.765 1.325 0.018) 1.531 7.333 ( 2.274 3.939 1.280) 4.725 7.555 ( 0.833 1.443 -4.869) 5.146 9.091 ( -0.520 -0.901 6.840) 6.918 9.207 ( -1.360 -2.356 2.441) 3.655 10.462 ( 1.807 3.130 2.739) 4.535 10.471 ( 2.166 3.752 2.472) 4.988 10.756 ( -2.009 -3.479 -0.648) 4.069 10.842 ( -1.175 -2.035 -2.767) 3.631 ======================= Grid point 52 (13/28) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 8.096 17.670 6.183) 20.396 1.461 ( 11.222 11.099 7.723) 17.572 1.742 ( -15.273 -0.687 2.563) 15.502 1.840 ( -4.678 -2.476 -6.068) 8.052 2.112 ( 1.991 -5.184 -3.371) 6.497 2.129 ( 5.406 -5.586 -4.045) 8.763 2.306 ( 3.274 3.526 -10.217) 11.293 2.389 ( -2.995 1.433 -8.082) 8.738 2.432 ( 1.931 0.493 -0.809) 2.151 2.518 ( -2.226 0.497 -2.114) 3.110 2.559 ( 1.887 -3.887 -2.716) 5.103 2.646 ( 0.208 -0.506 -9.907) 9.922 2.721 ( 2.349 0.045 -1.680) 2.888 2.773 ( -0.062 -1.854 1.662) 2.490 2.865 ( -1.145 -6.863 4.615) 8.349 2.959 ( -1.237 -3.872 6.798) 7.920 3.042 ( -0.036 4.958 0.761) 5.016 3.168 ( -1.629 7.177 0.100) 7.360 3.189 ( -0.805 4.938 8.725) 10.058 3.328 ( 6.356 -2.219 2.460) 7.167 3.408 ( -3.642 -1.224 1.748) 4.221 3.496 ( 1.859 -3.483 1.672) 4.287 3.524 ( -0.803 2.005 -0.575) 2.235 3.578 ( 0.649 -1.008 0.925) 1.515 3.676 ( -0.919 6.115 2.936) 6.845 3.704 ( -1.823 3.077 -0.733) 3.651 3.803 ( 1.995 2.522 5.554) 6.417 3.844 ( 2.486 0.179 3.583) 4.365 3.963 ( -4.123 1.272 2.837) 5.164 4.055 ( 0.083 -3.176 -5.681) 6.509 4.126 ( -1.688 -6.435 -0.710) 6.690 4.222 ( 3.345 -0.171 -1.104) 3.526 4.299 ( -0.941 -7.082 -1.915) 7.397 4.325 ( 0.475 -4.088 2.218) 4.675 4.505 ( 2.893 3.337 5.023) 6.688 4.540 ( 0.860 -0.962 6.963) 7.081 4.606 ( -1.033 2.377 8.729) 9.106 4.700 ( -2.458 5.088 -1.390) 5.819 4.766 ( 2.686 2.323 -0.792) 3.639 4.841 ( -2.930 3.698 0.123) 4.720 4.897 ( -4.398 2.226 0.540) 4.959 4.983 ( 4.481 -1.122 3.793) 5.977 5.140 ( -3.214 -6.160 6.688) 9.644 5.166 ( 1.755 -0.844 0.912) 2.151 5.233 ( -1.916 -5.180 2.941) 6.257 5.429 ( -0.228 1.461 2.723) 3.099 5.480 ( -1.744 -1.488 -0.448) 2.336 5.513 ( 1.898 2.219 -1.652) 3.355 5.569 ( -2.506 0.207 -0.801) 2.639 5.680 ( -0.424 2.467 -4.650) 5.281 5.904 ( 4.334 1.569 -8.299) 9.493 6.163 ( -3.173 -7.903 -12.840) 15.407 6.366 ( 4.267 5.416 -2.136) 7.219 6.645 ( -3.531 -6.955 -1.364) 7.918 6.954 ( -0.928 0.957 0.321) 1.371 7.015 ( 0.813 1.454 -0.453) 1.726 7.277 ( 0.384 1.861 0.156) 1.907 7.301 ( -0.353 -0.265 -0.249) 0.507 7.432 ( 2.170 3.351 1.248) 4.183 7.553 ( -0.240 -1.641 -1.820) 2.462 9.094 ( 0.398 0.826 4.778) 4.865 9.159 ( -1.055 -1.915 3.115) 3.805 10.528 ( 1.216 2.803 2.059) 3.684 10.558 ( 2.735 3.845 1.518) 4.957 10.672 ( -3.056 -3.195 0.284) 4.430 10.792 ( -0.646 -2.906 -1.591) 3.376 ======================= Grid point 58 (14/28) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -1.648 -2.854 4.908) 5.912 1.595 ( 1.648 2.854 4.908) 5.912 1.755 ( -0.000 -0.000 5.658) 5.658 1.886 ( -0.000 -0.000 -16.185) 16.185 1.991 ( -0.043 -0.074 0.001) 0.086 1.991 ( 0.043 0.074 0.001) 0.086 2.383 ( -1.150 -1.991 -9.658) 9.928 2.383 ( 1.150 1.991 -9.658) 9.928 2.483 ( -1.656 -2.868 0.237) 3.320 2.483 ( 1.656 2.868 0.237) 3.320 2.500 ( 0.000 0.000 -2.548) 2.548 2.632 ( -0.000 -0.000 -17.993) 17.993 2.752 ( -0.350 -0.606 0.994) 1.215 2.752 ( 0.350 0.606 0.994) 1.215 2.832 ( -2.626 -4.548 7.806) 9.408 2.832 ( 2.626 4.548 7.806) 9.408 3.084 ( -0.000 -0.000 -1.708) 1.708 3.215 ( -0.000 -0.000 3.186) 3.186 3.351 ( 0.000 0.000 6.345) 6.345 3.352 ( -2.108 -3.651 5.783) 7.157 3.352 ( 2.108 3.651 5.783) 7.157 3.428 ( 0.000 0.000 5.399) 5.399 3.536 ( -0.846 -1.465 -5.583) 5.834 3.536 ( 0.846 1.465 -5.583) 5.834 3.779 ( -0.000 -0.000 1.154) 1.154 3.831 ( -0.334 -0.579 4.232) 4.285 3.831 ( 0.334 0.579 4.232) 4.285 3.842 ( 0.000 0.000 5.219) 5.219 3.961 ( -0.000 -0.000 6.654) 6.654 3.999 ( -1.663 -2.881 -2.687) 4.276 3.999 ( 1.663 2.881 -2.687) 4.276 4.208 ( -0.855 -1.481 -6.545) 6.765 4.208 ( 0.855 1.481 -6.545) 6.765 4.286 ( -0.000 -0.000 7.085) 7.085 4.530 ( -0.142 -0.247 9.516) 9.520 4.530 ( 0.142 0.247 9.516) 9.520 4.723 ( -2.768 -4.795 2.669) 6.147 4.723 ( 2.768 4.795 2.669) 6.147 4.778 ( -0.000 -0.000 -5.237) 5.237 4.911 ( -1.423 -2.464 0.776) 2.949 4.911 ( 1.423 2.464 0.776) 2.949 4.976 ( -0.000 -0.000 -0.690) 0.690 5.041 ( -0.000 -0.000 6.720) 6.720 5.160 ( -0.630 -1.091 3.299) 3.532 5.160 ( 0.630 1.091 3.299) 3.532 5.439 ( -0.321 -0.556 2.844) 2.915 5.439 ( 0.321 0.556 2.844) 2.915 5.544 ( -0.000 -0.000 -2.438) 2.438 5.606 ( -0.000 -0.000 -1.962) 1.962 5.714 ( -0.000 -0.000 -4.242) 4.242 5.990 ( -3.682 -6.377 -10.981) 13.221 5.990 ( 3.682 6.377 -10.981) 13.221 6.496 ( -3.541 -6.134 -2.280) 7.441 6.496 ( 3.541 6.134 -2.280) 7.440 6.966 ( -0.000 -0.000 0.174) 0.174 7.032 ( -0.000 -0.000 -0.784) 0.784 7.298 ( -0.000 -0.001 0.101) 0.101 7.298 ( 0.000 0.001 0.101) 0.101 7.501 ( -1.602 -2.775 -0.078) 3.205 7.501 ( 1.602 2.775 -0.078) 3.205 9.120 ( -0.833 -1.443 3.777) 4.128 9.120 ( 0.833 1.443 3.777) 4.128 10.579 ( 0.000 0.000 1.465) 1.465 10.616 ( -0.380 -0.659 0.945) 1.213 10.616 ( 0.380 0.659 0.945) 1.213 10.746 ( 0.000 0.000 -0.997) 0.997 ======================= Grid point 86 (15/28) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -0.000 0.000 17.422) 17.422 0.845 ( 0.000 0.000 17.422) 17.422 1.814 ( 0.000 0.000 36.191) 36.191 1.871 ( 0.000 0.000 -19.711) 19.711 1.871 ( 0.000 0.000 -19.711) 19.711 2.139 ( 0.000 0.000 -6.288) 6.288 2.139 ( -0.000 0.000 -6.288) 6.288 2.270 ( 0.000 0.000 3.008) 3.008 2.270 ( 0.000 -0.000 3.008) 3.008 2.604 ( 0.000 0.000 -3.642) 3.642 2.647 ( 0.000 0.000 4.481) 4.481 2.798 ( -0.000 -0.000 -4.930) 4.930 2.798 ( 0.000 -0.000 -4.930) 4.930 2.811 ( 0.000 -0.000 -0.668) 0.668 2.811 ( 0.000 -0.000 -0.668) 0.668 2.918 ( 0.000 0.000 -3.190) 3.190 3.100 ( 0.000 0.000 -0.213) 0.213 3.100 ( 0.000 0.000 -0.213) 0.213 3.229 ( -0.000 0.000 -2.632) 2.632 3.229 ( 0.000 -0.000 -2.632) 2.632 3.353 ( 0.000 0.000 -5.248) 5.248 3.476 ( -0.000 0.000 -0.258) 0.258 3.536 ( -0.000 0.000 8.707) 8.707 3.536 ( 0.000 -0.000 8.707) 8.707 3.686 ( 0.000 -0.000 2.599) 2.599 3.750 ( 0.000 -0.000 -8.349) 8.349 3.895 ( 0.000 -0.000 1.342) 1.342 3.904 ( 0.000 0.000 -0.701) 0.701 3.904 ( 0.000 -0.000 -0.701) 0.701 3.980 ( 0.000 -0.000 -1.067) 1.067 4.222 ( 0.000 -0.000 10.163) 10.163 4.222 ( 0.000 0.000 10.163) 10.163 4.280 ( -0.000 -0.000 -2.311) 2.311 4.559 ( -0.000 0.000 0.683) 0.683 4.559 ( 0.000 -0.000 0.683) 0.683 4.607 ( 0.000 -0.000 8.075) 8.075 4.607 ( 0.000 -0.000 8.075) 8.075 4.613 ( -0.000 0.000 -13.173) 13.173 4.793 ( 0.000 0.000 1.329) 1.329 4.793 ( -0.000 0.000 1.329) 1.329 4.950 ( 0.000 0.000 2.859) 2.859 4.950 ( 0.000 0.000 2.859) 2.859 5.283 ( -0.000 0.000 15.505) 15.505 5.288 ( 0.000 0.000 -1.218) 1.218 5.288 ( 0.000 0.000 -1.218) 1.218 5.403 ( -0.000 0.000 -2.697) 2.697 5.403 ( 0.000 0.000 -2.697) 2.697 5.477 ( 0.000 0.000 -9.076) 9.076 5.477 ( 0.000 -0.000 -9.076) 9.076 5.764 ( 0.000 0.000 0.425) 0.425 6.055 ( 0.000 -0.000 -0.636) 0.636 6.227 ( 0.000 0.000 -11.419) 11.419 6.370 ( 0.000 0.000 11.385) 11.385 6.929 ( 0.000 -0.000 1.806) 1.806 7.022 ( 0.000 -0.000 -4.396) 4.396 7.058 ( 0.000 0.000 -1.805) 1.805 7.113 ( 0.000 0.000 2.998) 2.998 7.113 ( 0.000 -0.000 2.998) 2.998 7.292 ( 0.000 -0.000 -2.543) 2.543 7.292 ( 0.000 0.000 -2.543) 2.543 9.298 ( 0.000 -0.000 3.598) 3.598 9.315 ( -0.000 0.000 2.749) 2.749 10.482 ( 0.000 -0.000 5.583) 5.583 10.482 ( 0.000 0.000 5.583) 5.583 10.789 ( -0.000 -0.000 -3.147) 3.147 10.789 ( 0.000 -0.000 -3.147) 3.147 ======================= Grid point 87 (16/28) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 9.657 5.575 14.504) 18.295 1.023 ( 12.480 7.205 10.545) 17.857 1.862 ( 0.125 0.072 -5.824) 5.826 1.879 ( 0.092 0.053 -18.205) 18.205 1.921 ( 5.469 3.158 7.971) 10.169 2.088 ( -4.044 -2.335 -3.931) 6.104 2.225 ( -3.259 -1.881 0.384) 3.782 2.229 ( 7.073 4.084 4.948) 9.550 2.297 ( 2.799 1.616 -0.762) 3.321 2.548 ( -3.040 -1.755 -3.389) 4.879 2.550 ( -5.970 -3.447 2.292) 7.265 2.740 ( -4.206 -2.428 -4.415) 6.563 2.753 ( -3.215 -1.856 -0.508) 3.747 2.862 ( 1.648 0.951 -2.185) 2.897 2.887 ( 1.976 1.141 -0.158) 2.287 2.916 ( 1.317 0.761 -2.473) 2.903 3.059 ( -0.589 -0.340 0.597) 0.905 3.138 ( 3.457 1.996 0.975) 4.109 3.208 ( -1.612 -0.931 -2.058) 2.775 3.250 ( 2.759 1.593 -1.022) 3.345 3.388 ( 1.959 1.131 -1.363) 2.641 3.410 ( -1.875 -1.082 -0.452) 2.212 3.551 ( 1.004 0.580 6.675) 6.775 3.642 ( 1.908 1.102 3.443) 4.088 3.677 ( -1.043 -0.602 -4.644) 4.798 3.741 ( 4.424 2.554 1.476) 5.318 3.804 ( -5.147 -2.972 2.375) 6.400 3.914 ( -0.307 -0.177 1.096) 1.152 3.931 ( 2.195 1.267 2.302) 3.424 4.074 ( 4.549 2.626 -1.958) 5.606 4.158 ( -5.572 -3.217 2.475) 6.894 4.259 ( 1.160 0.670 4.686) 4.874 4.298 ( 5.709 3.296 7.097) 9.686 4.506 ( -3.962 -2.287 -2.929) 5.432 4.535 ( -1.910 -1.103 3.969) 4.541 4.596 ( -1.078 -0.622 3.892) 4.086 4.653 ( 2.792 1.612 0.628) 3.285 4.689 ( 2.704 1.561 -0.789) 3.220 4.794 ( -0.051 -0.030 0.549) 0.553 4.897 ( 6.690 3.862 2.841) 8.231 4.922 ( -1.565 -0.904 4.214) 4.585 4.974 ( 2.405 1.388 3.985) 4.856 5.203 ( -2.161 -1.247 5.741) 6.259 5.251 ( -3.118 -1.800 -0.935) 3.720 5.349 ( 2.591 1.496 -1.686) 3.434 5.370 ( -2.526 -1.458 -2.992) 4.179 5.406 ( 0.660 0.381 -2.906) 3.005 5.483 ( 0.527 0.304 -9.051) 9.071 5.537 ( 2.980 1.720 -2.070) 4.015 5.721 ( -3.239 -1.870 1.172) 3.920 5.989 ( -5.882 -3.396 1.101) 6.881 6.159 ( -5.194 -2.999 -11.649) 13.102 6.261 ( -5.394 -3.114 8.458) 10.504 6.876 ( -7.594 -4.384 -4.362) 9.793 6.947 ( 1.358 0.784 1.252) 2.006 7.005 ( -2.415 -1.394 0.157) 2.793 7.178 ( 3.423 1.976 1.049) 4.089 7.256 ( 7.055 4.073 1.673) 8.316 7.292 ( -0.010 -0.006 -2.058) 2.058 7.388 ( 5.790 3.343 -3.550) 7.570 9.261 ( -2.438 -1.408 4.991) 5.730 9.297 ( -1.415 -0.817 2.892) 3.322 10.501 ( 1.568 0.905 5.016) 5.333 10.502 ( 1.643 0.948 5.158) 5.496 10.769 ( -1.645 -0.950 -2.603) 3.223 10.792 ( -0.041 -0.023 -3.458) 3.458 ======================= Grid point 88 (17/28) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 13.170 7.604 9.151) 17.748 1.335 ( 12.575 7.260 0.160) 14.522 1.808 ( -7.381 -4.262 -6.420) 10.670 1.826 ( -3.643 -2.103 -6.857) 8.044 2.003 ( -1.678 -0.969 -6.962) 7.227 2.028 ( 4.132 2.385 -4.192) 6.351 2.145 ( -3.013 -1.740 -4.237) 5.482 2.249 ( -3.091 -1.785 -3.206) 4.798 2.419 ( -4.300 -2.483 0.241) 4.971 2.478 ( 1.957 1.130 -0.535) 2.323 2.543 ( 4.753 2.744 2.189) 5.909 2.629 ( -4.089 -2.361 -3.659) 5.973 2.710 ( 2.070 1.195 2.932) 3.783 2.838 ( -1.092 -0.631 1.506) 1.964 2.889 ( 0.402 0.232 -0.899) 1.011 2.952 ( -0.494 -0.285 -3.197) 3.247 3.112 ( 1.281 0.739 1.711) 2.261 3.227 ( 5.479 3.163 6.574) 9.124 3.260 ( 6.755 3.900 5.941) 9.805 3.372 ( -1.171 -0.676 -0.104) 1.356 3.374 ( 6.238 3.602 1.644) 7.388 3.414 ( 0.065 0.038 -2.934) 2.935 3.573 ( 0.748 0.432 2.588) 2.728 3.622 ( 0.256 0.148 -2.536) 2.553 3.683 ( -5.039 -2.909 4.401) 7.295 3.718 ( -0.085 -0.049 1.874) 1.876 3.862 ( 3.750 2.165 1.819) 4.697 3.912 ( 1.935 1.117 3.026) 3.762 3.972 ( 1.207 0.697 3.435) 3.707 4.038 ( -4.580 -2.644 1.991) 5.651 4.153 ( 1.457 0.841 -2.665) 3.152 4.221 ( -4.495 -2.595 -2.245) 5.655 4.404 ( 0.613 0.354 4.706) 4.759 4.459 ( -0.454 -0.262 1.453) 1.545 4.501 ( 0.204 0.118 3.449) 3.457 4.596 ( 2.848 1.644 2.491) 4.126 4.692 ( 0.608 0.351 -1.043) 1.258 4.724 ( 1.502 0.867 4.408) 4.737 4.758 ( -2.440 -1.408 0.678) 2.897 4.917 ( 0.144 0.083 4.499) 4.502 4.928 ( -3.523 -2.034 12.337) 12.991 5.085 ( 6.743 3.893 6.051) 9.862 5.163 ( -2.992 -1.727 -1.213) 3.661 5.256 ( 4.097 2.365 -3.974) 6.178 5.292 ( -3.794 -2.191 -2.746) 5.171 5.382 ( 0.547 0.316 -2.349) 2.432 5.456 ( 2.503 1.445 -3.451) 4.502 5.499 ( 0.695 0.401 -8.899) 8.935 5.550 ( -2.049 -1.183 5.853) 6.313 5.642 ( -2.870 -1.657 1.532) 3.651 5.817 ( -5.467 -3.156 -0.072) 6.313 6.010 ( -6.904 -3.986 -12.059) 14.456 6.236 ( 2.906 1.678 -1.030) 3.510 6.693 ( -7.560 -4.365 -6.312) 10.772 6.960 ( -1.066 -0.616 0.760) 1.447 6.985 ( 1.244 0.718 -0.040) 1.437 7.247 ( 2.122 1.225 0.502) 2.502 7.292 ( -0.017 -0.010 -0.947) 0.947 7.399 ( 4.611 2.662 1.355) 5.493 7.495 ( 2.777 1.603 -2.854) 4.292 9.212 ( -1.322 -0.764 5.598) 5.802 9.258 ( -1.592 -0.919 3.351) 3.822 10.550 ( 2.091 1.207 4.091) 4.750 10.552 ( 2.618 1.511 3.500) 4.625 10.716 ( -2.696 -1.556 -1.133) 3.312 10.780 ( -0.906 -0.523 -2.939) 3.120 ======================= Grid point 89 (18/28) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 0.000 0.000 -12.333) 12.333 1.543 ( -0.000 -0.000 -2.253) 2.253 1.580 ( 0.000 0.000 9.606) 9.606 1.727 ( 0.000 0.000 4.005) 4.005 1.990 ( 0.000 0.000 -10.307) 10.307 2.104 ( 0.000 0.000 -4.991) 4.991 2.139 ( 0.000 0.000 -2.308) 2.308 2.146 ( -0.000 -0.000 -11.144) 11.144 2.367 ( 0.000 0.000 -0.970) 0.970 2.488 ( 0.000 0.000 0.621) 0.621 2.557 ( 0.000 0.000 -4.765) 4.765 2.577 ( 0.000 0.000 -3.462) 3.462 2.800 ( -0.000 -0.000 2.916) 2.916 2.827 ( 0.000 0.000 0.666) 0.666 2.914 ( -0.000 -0.000 -2.472) 2.472 2.919 ( 0.000 0.000 -1.962) 1.962 3.131 ( 0.000 0.000 10.692) 10.692 3.317 ( 0.000 0.000 9.050) 9.050 3.369 ( 0.000 0.000 -3.012) 3.012 3.374 ( 0.000 0.000 10.284) 10.284 3.432 ( 0.000 0.000 0.081) 0.081 3.479 ( 0.000 0.000 3.277) 3.277 3.562 ( -0.000 -0.000 1.244) 1.244 3.606 ( 0.000 0.000 1.620) 1.620 3.648 ( 0.000 0.000 -0.610) 0.610 3.664 ( 0.000 0.000 0.693) 0.693 3.909 ( 0.000 0.000 0.619) 0.619 3.930 ( -0.000 -0.000 4.946) 4.946 3.988 ( 0.000 0.000 3.378) 3.378 4.010 ( 0.000 0.000 3.225) 3.225 4.131 ( 0.000 0.000 -6.623) 6.623 4.155 ( 0.000 0.000 -2.421) 2.421 4.394 ( 0.000 0.000 4.441) 4.441 4.448 ( 0.000 0.000 2.214) 2.214 4.505 ( -0.000 -0.000 1.065) 1.065 4.657 ( 0.000 0.000 3.479) 3.479 4.694 ( 0.000 0.000 -4.155) 4.155 4.750 ( 0.000 0.000 0.238) 0.238 4.769 ( 0.000 0.000 10.421) 10.421 4.854 ( 0.000 0.000 11.862) 11.862 4.883 ( 0.000 0.000 4.868) 4.868 5.150 ( -0.000 -0.000 -2.127) 2.127 5.216 ( 0.000 0.000 1.892) 1.892 5.224 ( 0.000 0.000 -1.910) 1.910 5.283 ( 0.000 0.000 3.240) 3.240 5.401 ( 0.000 0.000 2.682) 2.682 5.447 ( -0.000 -0.000 1.715) 1.715 5.508 ( 0.000 0.000 -8.785) 8.785 5.526 ( 0.000 0.000 1.228) 1.228 5.593 ( 0.000 0.000 0.810) 0.810 5.816 ( 0.000 0.000 -4.703) 4.703 5.873 ( 0.000 0.000 -14.105) 14.105 6.307 ( 0.000 0.000 -4.248) 4.248 6.573 ( 0.000 0.000 -6.986) 6.986 6.946 ( 0.000 0.000 0.912) 0.912 7.002 ( 0.000 0.000 -0.751) 0.751 7.273 ( 0.000 0.000 0.320) 0.320 7.292 ( 0.000 0.000 -0.275) 0.275 7.458 ( 0.000 0.000 0.907) 0.907 7.524 ( 0.000 0.000 -1.865) 1.865 9.198 ( 0.000 0.000 5.197) 5.197 9.236 ( 0.000 0.000 3.788) 3.788 10.580 ( 0.000 0.000 3.393) 3.393 10.602 ( 0.000 0.000 2.043) 2.043 10.665 ( 0.000 0.000 0.301) 0.301 10.764 ( 0.000 0.000 -2.307) 2.307 ======================= Grid point 94 (19/28) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 8.366 14.490 9.834) 19.408 1.227 ( 6.701 11.606 3.002) 13.733 1.831 ( -2.552 -4.420 -6.906) 8.588 1.869 ( -0.426 -0.738 -14.926) 14.951 2.006 ( 2.791 4.835 -3.282) 6.476 2.042 ( -1.952 -3.382 -3.185) 5.039 2.155 ( -1.505 -2.607 3.030) 4.271 2.267 ( -0.959 -1.661 -4.901) 5.263 2.415 ( 4.191 7.259 3.883) 9.237 2.462 ( -2.516 -4.357 1.202) 5.173 2.510 ( -1.289 -2.232 -2.205) 3.392 2.647 ( -1.440 -2.495 1.567) 3.279 2.719 ( -1.441 -2.496 -0.946) 3.033 2.850 ( -1.465 -2.538 0.920) 3.071 2.939 ( 1.818 3.149 -1.485) 3.927 2.946 ( 2.800 4.849 -4.337) 7.083 3.084 ( -2.874 -4.978 2.468) 6.255 3.106 ( 1.948 3.374 2.262) 4.505 3.269 ( 1.057 1.831 0.974) 2.328 3.290 ( 3.302 5.720 3.154) 7.319 3.425 ( 1.462 2.532 -0.161) 2.929 3.434 ( 1.581 2.738 -1.754) 3.615 3.549 ( -0.235 -0.407 3.007) 3.044 3.667 ( 0.659 1.141 -3.731) 3.957 3.691 ( 1.067 1.847 3.505) 4.103 3.709 ( -2.314 -4.008 3.431) 5.761 3.839 ( 2.380 4.122 2.837) 5.541 3.841 ( -0.846 -1.465 4.611) 4.911 4.031 ( -0.281 -0.487 -0.312) 0.643 4.094 ( 0.289 0.500 2.063) 2.142 4.126 ( 1.266 2.193 0.114) 2.535 4.232 ( -2.046 -3.544 0.347) 4.107 4.368 ( -3.277 -5.675 0.944) 6.621 4.427 ( 3.055 5.291 4.318) 7.482 4.530 ( -1.411 -2.444 6.091) 6.713 4.586 ( 1.165 2.018 0.905) 2.500 4.675 ( -0.001 -0.002 -1.243) 1.243 4.700 ( 0.794 1.375 2.583) 3.032 4.862 ( 1.428 2.473 -0.765) 2.957 4.906 ( 0.122 0.212 5.318) 5.323 4.951 ( -0.391 -0.677 10.825) 10.854 5.014 ( 1.703 2.950 5.886) 6.801 5.186 ( -1.898 -3.288 -0.860) 3.893 5.214 ( 0.898 1.555 -2.541) 3.111 5.317 ( -0.438 -0.759 -4.103) 4.195 5.408 ( 1.420 2.459 -4.034) 4.933 5.419 ( 0.759 1.314 -2.785) 3.172 5.510 ( 1.153 1.997 -8.553) 8.858 5.554 ( -0.627 -1.086 4.224) 4.406 5.651 ( -2.522 -4.368 1.444) 5.247 5.855 ( -4.840 -8.383 2.114) 9.908 6.052 ( -4.021 -6.964 -12.006) 14.450 6.219 ( 0.516 0.894 1.214) 1.594 6.736 ( -4.818 -8.345 -5.758) 11.225 6.974 ( 0.945 1.637 0.342) 1.921 6.977 ( -0.608 -1.052 0.429) 1.289 7.237 ( 1.710 2.962 0.563) 3.466 7.291 ( 0.127 0.219 -1.128) 1.156 7.366 ( 3.062 5.303 1.431) 6.289 7.472 ( 2.071 3.588 -3.210) 5.241 9.222 ( -1.005 -1.741 5.629) 5.978 9.268 ( -1.049 -1.817 3.201) 3.827 10.536 ( 1.297 2.247 4.386) 5.096 10.538 ( 1.487 2.575 3.936) 4.933 10.734 ( -1.377 -2.385 -1.608) 3.188 10.782 ( -0.611 -1.057 -3.118) 3.349 ======================= Grid point 95 (20/28) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 7.468 7.864 -4.664) 11.806 1.503 ( 8.137 9.961 -0.210) 12.864 1.689 ( -7.030 -5.115 -2.805) 9.135 1.816 ( -5.735 0.574 -2.551) 6.303 1.993 ( 0.993 -0.555 -4.597) 4.736 2.065 ( -3.609 -3.186 -3.069) 5.709 2.125 ( 3.066 4.570 -6.000) 8.141 2.242 ( -2.241 0.629 -6.280) 6.697 2.360 ( -2.376 -3.340 -2.480) 4.791 2.452 ( 0.097 -2.027 -1.468) 2.505 2.515 ( 3.988 -2.793 -2.082) 5.295 2.580 ( -2.847 -3.118 -0.466) 4.248 2.755 ( 2.990 1.168 3.377) 4.659 2.807 ( -0.182 -2.319 1.413) 2.722 2.941 ( -3.316 0.960 0.796) 3.542 3.022 ( -3.644 7.852 -3.664) 9.400 3.070 ( 6.259 -1.365 5.830) 8.662 3.198 ( 5.048 -4.285 5.897) 8.867 3.329 ( 4.667 0.337 -1.072) 4.801 3.375 ( -0.060 1.489 0.061) 1.492 3.449 ( -0.444 2.714 6.313) 6.886 3.494 ( 2.047 3.428 3.243) 5.144 3.559 ( -2.208 0.244 3.604) 4.234 3.640 ( -0.423 -1.660 2.941) 3.404 3.680 ( 0.113 3.571 -0.311) 3.586 3.737 ( -2.655 5.913 1.970) 6.774 3.878 ( 3.867 0.755 0.923) 4.047 3.913 ( 3.805 0.926 1.831) 4.323 3.965 ( -2.525 -3.412 -0.070) 4.246 4.064 ( -3.278 1.575 3.830) 5.281 4.093 ( -4.064 -6.692 -1.048) 7.899 4.172 ( -0.386 -0.860 -2.862) 3.013 4.309 ( 3.843 -8.845 3.297) 10.192 4.432 ( -1.234 1.322 5.630) 5.914 4.576 ( -0.092 6.595 2.831) 7.177 4.660 ( 0.011 2.535 1.922) 3.181 4.699 ( 3.289 2.876 0.033) 4.369 4.739 ( 2.099 1.225 4.728) 5.316 4.821 ( -4.987 0.882 4.043) 6.480 4.881 ( -1.952 0.211 6.857) 7.132 4.939 ( -3.632 -0.226 3.569) 5.097 5.038 ( 4.429 -5.203 0.516) 6.852 5.169 ( -1.197 -3.996 -0.279) 4.180 5.228 ( 5.312 3.892 5.490) 8.573 5.346 ( -2.338 1.287 0.052) 2.669 5.438 ( -1.233 3.537 -2.950) 4.768 5.447 ( -1.244 0.802 0.065) 1.482 5.503 ( 0.282 -1.847 2.154) 2.851 5.553 ( 0.112 2.830 -6.585) 7.168 5.572 ( -1.205 -4.317 0.398) 4.500 5.754 ( 2.830 -2.442 -5.325) 6.507 5.892 ( -4.950 -7.176 -12.034) 14.860 6.295 ( 3.254 4.227 -4.064) 6.706 6.564 ( -3.791 -7.501 -6.613) 10.694 6.963 ( -0.723 0.619 0.541) 1.095 7.003 ( 0.460 0.858 -0.686) 1.191 7.281 ( 0.261 1.713 0.300) 1.758 7.296 ( 0.041 0.412 -0.208) 0.463 7.453 ( 1.719 2.393 0.807) 3.055 7.514 ( 0.697 0.004 -1.808) 1.938 9.201 ( -0.289 -0.122 5.184) 5.194 9.233 ( -0.594 -1.326 3.785) 4.054 10.583 ( 0.908 1.891 3.219) 3.842 10.598 ( 1.838 2.706 2.247) 3.969 10.677 ( -2.117 -2.117 0.044) 2.995 10.754 ( -0.309 -1.887 -2.098) 2.838 ======================= Grid point 101 (21/28) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -0.000 -0.000 -15.388) 15.388 1.636 ( -0.396 -0.687 -2.255) 2.390 1.636 ( 0.396 0.687 -2.255) 2.390 1.831 ( -0.000 -0.000 -2.752) 2.752 1.999 ( -1.102 -1.908 1.315) 2.566 1.999 ( 1.102 1.908 1.315) 2.566 2.226 ( -1.967 -3.406 -4.595) 6.048 2.226 ( 1.967 3.406 -4.595) 6.048 2.298 ( -0.000 -0.000 -9.868) 9.868 2.480 ( -0.000 -0.000 -0.885) 0.885 2.485 ( -1.232 -2.133 -0.292) 2.480 2.485 ( 1.232 2.133 -0.292) 2.480 2.771 ( -0.480 -0.831 1.047) 1.420 2.771 ( 0.480 0.831 1.047) 1.420 3.030 ( -0.000 -0.000 -2.744) 2.744 3.032 ( -2.612 -4.524 10.329) 11.575 3.032 ( 2.612 4.524 10.329) 11.575 3.173 ( -0.000 -0.000 -5.119) 5.119 3.350 ( -1.087 -1.884 -4.196) 4.727 3.350 ( 1.087 1.884 -4.196) 4.727 3.541 ( 0.000 0.000 9.988) 9.988 3.542 ( -1.285 -2.225 4.394) 5.090 3.542 ( 1.285 2.225 4.394) 5.090 3.560 ( -0.000 -0.000 6.924) 6.924 3.806 ( -0.000 -0.000 1.595) 1.595 3.869 ( -0.740 -1.282 -1.444) 2.068 3.869 ( 0.740 1.282 -1.444) 2.068 3.896 ( -0.000 -0.000 1.186) 1.186 3.941 ( -1.978 -3.425 -0.842) 4.044 3.941 ( 1.978 3.425 -0.842) 4.044 4.135 ( -0.021 -0.037 -1.136) 1.137 4.135 ( 0.021 0.037 -1.136) 1.137 4.159 ( -0.000 -0.000 10.772) 10.772 4.472 ( -0.000 -0.000 8.823) 8.823 4.688 ( -0.000 -0.000 -2.417) 2.417 4.703 ( -1.618 -2.803 5.713) 6.566 4.703 ( 1.618 2.803 5.713) 6.566 4.795 ( -0.157 -0.271 4.521) 4.532 4.795 ( 0.157 0.271 4.521) 4.532 4.901 ( -1.902 -3.294 -0.762) 3.880 4.901 ( 1.902 3.294 -0.762) 3.880 4.953 ( 0.000 0.000 -1.705) 1.705 5.166 ( -0.000 -0.000 5.396) 5.396 5.282 ( -1.597 -2.766 7.875) 8.497 5.282 ( 1.597 2.766 7.875) 8.497 5.483 ( -0.754 -1.306 0.863) 1.737 5.483 ( 0.754 1.306 0.863) 1.737 5.487 ( -0.000 -0.000 -2.698) 2.698 5.535 ( -0.000 -0.000 -5.731) 5.731 5.606 ( -0.000 -0.000 -5.417) 5.417 5.752 ( -2.038 -3.529 -10.689) 11.439 5.752 ( 2.038 3.529 -10.689) 11.439 6.411 ( -3.432 -5.944 -5.931) 9.071 6.411 ( 3.432 5.944 -5.931) 9.071 6.971 ( -0.000 -0.000 0.358) 0.358 7.013 ( -0.000 -0.000 -1.008) 1.008 7.302 ( -0.035 -0.060 0.215) 0.226 7.302 ( 0.035 0.060 0.215) 0.226 7.495 ( -0.824 -1.427 -0.395) 1.694 7.495 ( 0.824 1.427 -0.395) 1.694 9.209 ( -0.435 -0.753 4.454) 4.538 9.209 ( 0.435 0.753 4.454) 4.538 10.617 ( 0.000 0.000 2.184) 2.184 10.639 ( -0.255 -0.442 1.218) 1.320 10.639 ( 0.255 0.442 1.218) 1.320 10.723 ( 0.000 0.000 -1.248) 1.248 ======================= Grid point 129 (22/28) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 0.000 0.000 14.837) 14.837 1.160 ( -0.000 -0.000 14.837) 14.837 1.484 ( 0.000 -0.000 -17.908) 17.908 1.484 ( -0.000 0.000 -17.908) 17.908 2.124 ( 0.000 0.000 4.375) 4.375 2.124 ( 0.000 -0.000 4.375) 4.375 2.248 ( -0.000 0.000 -5.472) 5.472 2.248 ( -0.000 -0.000 -5.472) 5.472 2.354 ( 0.000 0.000 16.363) 16.363 2.531 ( -0.000 0.000 -4.319) 4.319 2.741 ( -0.000 0.000 0.064) 0.064 2.741 ( 0.000 -0.000 0.064) 0.064 2.744 ( 0.000 0.000 4.995) 4.995 2.775 ( 0.000 0.000 -2.388) 2.388 2.775 ( 0.000 0.000 -2.388) 2.388 2.841 ( 0.000 -0.000 -4.425) 4.425 3.117 ( 0.000 0.000 1.935) 1.935 3.117 ( 0.000 -0.000 1.935) 1.935 3.170 ( -0.000 0.000 -3.052) 3.052 3.170 ( 0.000 0.000 -3.052) 3.052 3.323 ( 0.000 -0.000 3.787) 3.787 3.436 ( 0.000 -0.000 -4.448) 4.448 3.668 ( -0.000 0.000 -0.812) 0.812 3.687 ( -0.000 -0.000 -1.741) 1.741 3.711 ( 0.000 0.000 8.141) 8.141 3.711 ( 0.000 0.000 8.141) 8.141 3.847 ( 0.000 -0.000 -4.976) 4.976 3.847 ( 0.000 0.000 -4.976) 4.976 3.924 ( 0.000 0.000 1.552) 1.552 3.955 ( 0.000 0.000 -1.430) 1.430 4.268 ( -0.000 0.000 1.920) 1.920 4.380 ( -0.000 -0.000 -9.193) 9.193 4.426 ( -0.000 0.000 8.940) 8.940 4.426 ( -0.000 0.000 8.940) 8.940 4.545 ( 0.000 -0.000 -2.754) 2.754 4.545 ( -0.000 0.000 -2.754) 2.754 4.734 ( -0.000 0.000 4.400) 4.400 4.734 ( 0.000 -0.000 4.400) 4.400 4.794 ( 0.000 0.000 -1.534) 1.534 4.794 ( -0.000 0.000 -1.534) 1.534 5.058 ( 0.000 0.000 7.976) 7.976 5.058 ( 0.000 0.000 7.976) 7.976 5.240 ( -0.000 -0.000 -7.522) 7.522 5.240 ( 0.000 0.000 -7.522) 7.522 5.314 ( -0.000 0.000 -2.155) 2.155 5.314 ( -0.000 0.000 -2.155) 2.155 5.344 ( -0.000 0.000 -2.888) 2.888 5.344 ( 0.000 0.000 -2.888) 2.888 5.556 ( 0.000 0.000 11.121) 11.121 5.718 ( 0.000 -0.000 -4.991) 4.991 6.033 ( 0.000 -0.000 -0.699) 0.699 6.065 ( 0.000 -0.000 -4.571) 4.571 6.621 ( -0.000 0.000 12.901) 12.901 6.865 ( 0.000 0.000 -10.655) 10.655 6.970 ( -0.000 0.000 2.254) 2.254 7.016 ( 0.000 0.000 -2.254) 2.254 7.175 ( -0.000 -0.000 3.134) 3.134 7.175 ( 0.000 0.000 3.134) 3.134 7.237 ( 0.000 0.000 -2.936) 2.936 7.237 ( 0.000 -0.000 -2.936) 2.936 9.355 ( 0.000 0.000 1.723) 1.723 9.359 ( -0.000 0.000 1.238) 1.238 10.600 ( 0.000 -0.000 5.889) 5.889 10.600 ( -0.000 0.000 5.889) 5.889 10.709 ( 0.000 0.000 -4.798) 4.798 10.709 ( 0.000 0.000 -4.798) 4.798 ======================= Grid point 130 (23/28) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 5.114 2.953 11.252) 12.707 1.235 ( 5.891 3.401 12.695) 14.402 1.511 ( 2.014 1.163 -16.721) 16.882 1.522 ( 2.906 1.678 -16.337) 16.678 2.085 ( -3.167 -1.828 4.249) 5.606 2.093 ( -1.461 -0.844 6.103) 6.332 2.197 ( -3.961 -2.287 -4.624) 6.504 2.228 ( -1.763 -1.018 -6.078) 6.410 2.452 ( 5.266 3.040 7.644) 9.767 2.515 ( -0.285 -0.164 -0.986) 1.040 2.599 ( -6.838 -3.948 2.462) 8.271 2.654 ( -5.229 -3.019 -3.380) 6.920 2.773 ( 0.597 0.345 2.846) 2.929 2.818 ( 3.995 2.307 -1.644) 4.897 2.875 ( 2.115 1.221 -0.419) 2.477 2.881 ( 1.698 0.981 -0.957) 2.182 3.095 ( -0.053 -0.031 2.897) 2.897 3.156 ( 0.149 0.086 -2.895) 2.900 3.166 ( 4.880 2.817 1.888) 5.943 3.212 ( 4.444 2.566 -2.442) 5.683 3.356 ( 2.179 1.258 0.567) 2.579 3.399 ( -1.511 -0.873 -1.745) 2.468 3.637 ( -1.209 -0.698 2.399) 2.775 3.698 ( -1.005 -0.580 7.034) 7.129 3.701 ( 1.034 0.597 -2.278) 2.572 3.795 ( 5.149 2.973 5.038) 7.793 3.802 ( -2.645 -1.527 -2.768) 4.122 3.888 ( 2.174 1.255 -3.421) 4.243 3.977 ( 3.369 1.945 2.266) 4.502 4.025 ( 4.066 2.347 -2.572) 5.353 4.196 ( -4.532 -2.617 2.630) 5.857 4.285 ( -5.006 -2.890 -4.904) 7.580 4.450 ( 1.910 1.103 6.953) 7.294 4.494 ( 2.518 1.454 5.488) 6.210 4.544 ( -0.174 -0.100 -2.191) 2.200 4.604 ( 2.306 1.331 -4.229) 4.997 4.701 ( -2.310 -1.334 5.056) 5.717 4.772 ( 3.189 1.841 5.369) 6.511 4.779 ( -1.115 -0.644 -2.363) 2.691 4.869 ( 6.083 3.512 -3.879) 8.024 5.050 ( -0.544 -0.314 8.430) 8.453 5.099 ( 3.667 2.117 7.816) 8.889 5.224 ( -2.317 -1.338 -5.053) 5.717 5.244 ( -0.267 -0.154 -4.388) 4.399 5.290 ( -1.237 -0.714 -3.379) 3.668 5.317 ( 0.906 0.523 -0.464) 1.145 5.320 ( -1.457 -0.841 -4.175) 4.501 5.349 ( 0.347 0.200 -2.629) 2.660 5.574 ( 1.343 0.776 6.348) 6.535 5.693 ( -2.042 -1.179 -4.013) 4.654 5.973 ( -4.778 -2.759 -1.151) 5.636 5.995 ( -5.355 -3.092 -4.314) 7.539 6.489 ( -8.771 -5.064 12.587) 16.156 6.726 ( -8.778 -5.068 -10.251) 14.416 6.974 ( 0.267 0.154 1.358) 1.393 6.997 ( -1.171 -0.676 -0.880) 1.613 7.208 ( 2.249 1.298 1.849) 3.188 7.249 ( 0.956 0.552 -2.143) 2.410 7.288 ( 6.616 3.820 1.762) 7.840 7.330 ( 5.885 3.398 -2.403) 7.208 9.334 ( -1.552 -0.896 2.107) 2.766 9.342 ( -1.306 -0.754 1.186) 1.919 10.606 ( 0.518 0.299 5.204) 5.239 10.611 ( 0.890 0.514 5.435) 5.531 10.701 ( -0.622 -0.359 -4.122) 4.185 10.713 ( 0.215 0.124 -4.514) 4.521 ======================= Grid point 131 (24/28) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 4.531 2.616 4.798) 7.099 1.403 ( 7.295 4.212 7.147) 11.046 1.559 ( 1.654 0.955 -14.435) 14.560 1.593 ( 2.323 1.341 -11.811) 12.111 1.991 ( -4.110 -2.373 4.625) 6.627 2.077 ( 0.214 0.123 5.075) 5.081 2.090 ( -4.108 -2.372 -3.613) 5.963 2.172 ( -2.669 -1.541 -4.179) 5.192 2.454 ( -4.852 -2.802 3.002) 6.357 2.484 ( -0.786 -0.454 0.850) 1.243 2.520 ( -1.177 -0.679 -2.587) 2.922 2.536 ( -4.136 -2.388 -4.914) 6.852 2.813 ( 1.704 0.984 4.097) 4.545 2.856 ( -0.358 -0.207 -0.335) 0.532 2.875 ( -0.458 -0.264 -0.044) 0.531 2.896 ( -0.711 -0.411 -2.064) 2.222 3.170 ( 5.699 3.290 3.709) 7.554 3.244 ( 6.273 3.622 -3.376) 7.991 3.343 ( 9.138 5.276 2.817) 10.921 3.383 ( 8.681 5.012 -1.028) 10.077 3.404 ( 3.629 2.095 2.721) 4.996 3.420 ( 1.296 0.748 1.666) 2.239 3.637 ( 1.171 0.676 3.490) 3.743 3.662 ( -2.264 -1.307 5.164) 5.788 3.706 ( -0.876 -0.506 -2.467) 2.666 3.728 ( -3.913 -2.259 -0.570) 4.554 3.902 ( 2.797 1.615 1.951) 3.773 3.931 ( 2.121 1.224 -0.695) 2.546 4.036 ( 1.173 0.677 2.869) 3.173 4.092 ( -3.901 -2.252 2.892) 5.353 4.093 ( 1.122 0.648 -2.973) 3.243 4.161 ( -5.155 -2.977 -3.677) 6.997 4.488 ( 0.357 0.206 3.357) 3.382 4.521 ( -0.197 -0.114 4.439) 4.445 4.532 ( -0.939 -0.542 -0.704) 1.293 4.616 ( -0.738 -0.426 -4.535) 4.614 4.679 ( 1.689 0.975 5.037) 5.401 4.753 ( -0.760 -0.439 -1.780) 1.984 4.872 ( 4.801 2.772 7.665) 9.460 5.005 ( 3.467 2.001 -4.373) 5.929 5.032 ( -1.298 -0.750 6.665) 6.831 5.135 ( -3.816 -2.203 -2.294) 4.967 5.212 ( 1.205 0.696 4.900) 5.094 5.229 ( 2.303 1.329 1.106) 2.880 5.245 ( -2.245 -1.296 -0.951) 2.762 5.315 ( 0.542 0.313 -8.010) 8.034 5.354 ( 2.948 1.702 0.278) 3.415 5.393 ( 3.632 2.097 -2.209) 4.740 5.601 ( 0.295 0.170 0.562) 0.657 5.631 ( -2.358 -1.361 -2.081) 3.427 5.826 ( -7.077 -4.086 -0.358) 8.179 5.849 ( -6.105 -3.525 -3.642) 7.935 6.309 ( -4.859 -2.805 8.549) 10.226 6.517 ( -8.022 -4.632 -10.559) 14.046 6.973 ( -0.614 -0.354 0.566) 0.907 6.982 ( 0.205 0.119 -0.276) 0.364 7.259 ( 1.691 0.976 0.672) 2.065 7.274 ( 0.936 0.541 -0.810) 1.351 7.422 ( 4.166 2.405 1.127) 4.940 7.450 ( 3.623 2.092 -1.711) 4.520 9.296 ( -1.322 -0.763 2.486) 2.918 9.308 ( -1.296 -0.748 1.212) 1.926 10.623 ( 0.888 0.513 3.372) 3.525 10.636 ( 1.030 0.595 4.240) 4.403 10.681 ( -0.993 -0.573 -2.311) 2.579 10.715 ( -0.039 -0.022 -3.547) 3.548 ======================= Grid point 132 (25/28) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 0.000 0.000 1.322) 1.322 1.515 ( 0.000 0.000 1.294) 1.294 1.579 ( 0.000 0.000 -12.737) 12.737 1.613 ( 0.000 0.000 -6.542) 6.542 1.932 ( 0.000 0.000 5.557) 5.557 2.037 ( 0.000 0.000 -3.474) 3.474 2.100 ( 0.000 0.000 1.951) 1.951 2.118 ( -0.000 -0.000 -0.323) 0.323 2.392 ( 0.000 0.000 3.094) 3.094 2.481 ( -0.000 -0.000 -1.831) 1.831 2.482 ( 0.000 0.000 -4.738) 4.738 2.482 ( 0.000 0.000 -1.555) 1.555 2.838 ( -0.000 -0.000 0.436) 0.436 2.838 ( 0.000 0.000 0.726) 0.726 2.872 ( -0.000 -0.000 -1.092) 1.092 2.879 ( 0.000 0.000 -1.584) 1.584 3.289 ( 0.000 0.000 1.145) 1.145 3.314 ( 0.000 0.000 -2.300) 2.300 3.397 ( 0.000 0.000 8.485) 8.485 3.512 ( -0.000 -0.000 3.306) 3.306 3.522 ( 0.000 0.000 -1.285) 1.285 3.555 ( 0.000 0.000 -1.321) 1.321 3.579 ( -0.000 -0.000 5.655) 5.655 3.636 ( 0.000 0.000 0.090) 0.090 3.660 ( 0.000 0.000 2.906) 2.906 3.675 ( 0.000 0.000 0.779) 0.779 3.933 ( 0.000 0.000 2.071) 2.071 3.970 ( 0.000 0.000 -1.164) 1.164 4.045 ( 0.000 0.000 2.293) 2.293 4.049 ( 0.000 0.000 -0.174) 0.174 4.067 ( 0.000 0.000 0.263) 0.263 4.094 ( 0.000 0.000 -2.880) 2.880 4.483 ( 0.000 0.000 3.314) 3.314 4.509 ( 0.000 0.000 3.991) 3.991 4.517 ( 0.000 0.000 -0.243) 0.243 4.601 ( 0.000 0.000 -4.813) 4.813 4.723 ( 0.000 0.000 2.665) 2.665 4.752 ( 0.000 0.000 -0.325) 0.325 4.959 ( 0.000 0.000 6.807) 6.807 4.994 ( 0.000 0.000 5.830) 5.830 5.019 ( 0.000 0.000 2.221) 2.221 5.093 ( 0.000 0.000 -3.715) 3.715 5.201 ( 0.000 0.000 1.737) 1.737 5.214 ( 0.000 0.000 1.783) 1.783 5.265 ( 0.000 0.000 -2.431) 2.431 5.323 ( 0.000 0.000 -8.580) 8.580 5.441 ( 0.000 0.000 -1.287) 1.287 5.469 ( 0.000 0.000 -2.115) 2.115 5.585 ( 0.000 0.000 2.146) 2.146 5.605 ( 0.000 0.000 2.748) 2.748 5.715 ( 0.000 0.000 -0.976) 0.976 5.750 ( 0.000 0.000 -2.623) 2.623 6.268 ( 0.000 0.000 2.200) 2.200 6.400 ( 0.000 0.000 -9.197) 9.197 6.966 ( 0.000 0.000 0.979) 0.979 6.985 ( 0.000 0.000 -0.923) 0.923 7.280 ( 0.000 0.000 0.369) 0.369 7.286 ( 0.000 0.000 -0.294) 0.294 7.473 ( 0.000 0.000 0.759) 0.759 7.493 ( 0.000 0.000 -1.223) 1.223 9.280 ( 0.000 0.000 2.487) 2.487 9.291 ( 0.000 0.000 1.315) 1.315 10.641 ( 0.000 0.000 1.624) 1.624 10.651 ( 0.000 0.000 3.415) 3.415 10.663 ( 0.000 0.000 -0.572) 0.572 10.713 ( 0.000 0.000 -2.796) 2.796 ======================= Grid point 137 (26/28) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 2.167 3.754 6.633) 7.923 1.364 ( 4.338 7.514 7.244) 11.303 1.547 ( 1.358 2.352 -14.636) 14.886 1.582 ( 1.519 2.632 -12.451) 12.816 2.049 ( -1.195 -2.069 3.844) 4.526 2.057 ( -0.661 -1.146 4.538) 4.726 2.153 ( -1.254 -2.172 -2.570) 3.591 2.175 ( -1.536 -2.660 -4.623) 5.550 2.459 ( -1.690 -2.928 0.346) 3.398 2.467 ( -2.674 -4.631 -0.372) 5.361 2.528 ( -1.331 -2.305 2.664) 3.765 2.605 ( -1.273 -2.206 -4.613) 5.269 2.808 ( 0.849 1.471 5.197) 5.467 2.854 ( -0.616 -1.066 -0.570) 1.357 2.894 ( 1.734 3.003 -0.530) 3.508 2.905 ( 1.425 2.468 -1.281) 3.124 3.131 ( 0.229 0.397 1.801) 1.859 3.134 ( 2.041 3.535 0.949) 4.191 3.281 ( 1.564 2.709 0.040) 3.128 3.286 ( 2.679 4.640 -1.404) 5.539 3.427 ( 4.180 7.241 1.091) 8.431 3.439 ( 3.698 6.406 0.343) 7.405 3.628 ( 0.435 0.754 4.009) 4.102 3.696 ( -0.489 -0.846 4.756) 4.856 3.704 ( -0.049 -0.085 -2.374) 2.376 3.747 ( -1.368 -2.369 0.240) 2.747 3.881 ( 1.774 3.073 1.511) 3.857 3.896 ( -0.001 -0.002 0.449) 0.449 4.045 ( 1.017 1.762 1.804) 2.720 4.085 ( 1.429 2.475 -1.839) 3.398 4.134 ( -0.988 -1.712 1.245) 2.336 4.195 ( -3.086 -5.346 -3.939) 7.323 4.452 ( -1.974 -3.418 5.968) 7.155 4.507 ( 0.645 1.117 2.834) 3.113 4.566 ( -0.653 -1.131 -2.532) 2.849 4.570 ( 1.298 2.247 -1.667) 3.084 4.727 ( 0.801 1.388 5.639) 5.862 4.790 ( 1.760 3.048 3.323) 4.840 4.840 ( 1.036 1.794 0.122) 2.075 4.930 ( 1.301 2.254 -3.800) 4.605 5.082 ( 1.231 2.132 4.994) 5.568 5.135 ( -1.386 -2.400 3.209) 4.240 5.189 ( 1.656 2.868 2.379) 4.078 5.227 ( -0.772 -1.337 0.872) 1.773 5.258 ( -1.228 -2.127 -1.091) 2.687 5.309 ( 0.775 1.342 -7.587) 7.744 5.351 ( 1.476 2.556 -1.058) 3.136 5.376 ( 1.220 2.114 -3.228) 4.047 5.593 ( 0.373 0.647 1.637) 1.799 5.643 ( -2.053 -3.556 -2.215) 4.665 5.867 ( -4.154 -7.195 -0.924) 8.360 5.884 ( -4.030 -6.979 -4.118) 9.050 6.343 ( -4.021 -6.964 10.368) 13.121 6.567 ( -5.230 -9.059 -10.565) 14.867 6.981 ( 0.256 0.443 0.230) 0.561 6.982 ( -0.336 -0.582 0.091) 0.678 7.251 ( 1.344 2.328 0.805) 2.805 7.269 ( 0.741 1.284 -0.994) 1.785 7.391 ( 2.865 4.962 1.253) 5.865 7.422 ( 2.534 4.390 -1.908) 5.416 9.305 ( -0.898 -1.555 2.409) 3.004 9.316 ( -0.879 -1.523 1.213) 2.136 10.619 ( 0.541 0.937 3.928) 4.074 10.628 ( 0.607 1.051 4.552) 4.711 10.689 ( -0.467 -0.809 -2.874) 3.022 10.713 ( -0.071 -0.122 -3.802) 3.805 ======================= Grid point 138 (27/28) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 2.836 0.441 2.516) 3.817 1.499 ( 3.719 3.687 -1.110) 5.353 1.574 ( -1.518 -0.372 -9.323) 9.453 1.604 ( 1.239 -0.518 -9.723) 9.815 2.003 ( -2.308 2.349 2.730) 4.278 2.039 ( -2.602 -1.124 -0.780) 2.939 2.116 ( -1.012 2.957 3.348) 4.580 2.175 ( 0.389 2.118 -2.058) 2.979 2.368 ( -1.845 -3.757 1.807) 4.559 2.411 ( -0.091 -2.926 -2.454) 3.820 2.496 ( 0.299 -1.114 0.677) 1.337 2.541 ( -2.283 -1.855 -2.971) 4.181 2.808 ( 0.441 -1.219 1.612) 2.069 2.823 ( -0.316 -2.620 0.091) 2.641 2.924 ( -2.567 3.558 -0.734) 4.449 2.942 ( -2.564 6.482 -2.760) 7.497 3.201 ( 5.951 -1.362 3.747) 7.163 3.239 ( 5.602 -2.914 -0.970) 6.389 3.335 ( 2.786 -1.328 0.809) 3.191 3.354 ( 6.758 -1.959 0.959) 7.102 3.550 ( -0.187 4.179 3.796) 5.649 3.593 ( -0.125 4.928 0.380) 4.944 3.652 ( -0.482 2.004 3.817) 4.338 3.670 ( -2.015 1.065 2.172) 3.148 3.693 ( 0.362 4.085 2.112) 4.613 3.748 ( -0.726 5.901 -1.107) 6.047 3.896 ( 1.438 -1.911 1.620) 2.889 3.921 ( 2.996 -1.892 -0.634) 3.599 4.007 ( -0.932 -3.629 3.149) 4.894 4.061 ( -3.851 -5.315 -1.384) 6.708 4.111 ( -1.144 1.408 -0.399) 1.858 4.127 ( -2.102 0.990 -1.550) 2.792 4.407 ( 2.164 -5.071 5.485) 7.777 4.483 ( 0.169 -0.706 -1.054) 1.280 4.608 ( -0.736 6.074 0.968) 6.195 4.644 ( -0.046 5.363 -2.588) 5.955 4.741 ( -0.720 3.103 4.959) 5.894 4.814 ( -3.804 3.577 -2.042) 5.607 4.880 ( 4.143 -1.991 5.998) 7.557 4.957 ( 3.758 -4.508 -1.482) 6.053 5.029 ( -2.438 -3.691 3.643) 5.730 5.068 ( -1.422 -4.739 2.109) 5.379 5.198 ( -1.717 2.165 3.576) 4.519 5.268 ( -0.987 5.505 -1.634) 5.826 5.314 ( 2.228 3.969 -0.988) 4.658 5.339 ( -0.122 2.176 -6.269) 6.637 5.422 ( 3.344 3.538 -0.279) 4.876 5.440 ( 2.778 2.426 -2.798) 4.630 5.567 ( -0.976 -3.139 1.202) 3.500 5.595 ( 0.475 -2.476 0.547) 2.580 5.705 ( -3.609 -6.769 0.373) 7.680 5.740 ( -3.173 -6.762 -3.441) 8.224 6.264 ( -0.168 -0.751 2.658) 2.767 6.398 ( -3.469 -6.171 -8.969) 11.426 6.975 ( -0.400 0.379 0.647) 0.850 6.988 ( 0.016 0.439 -0.702) 0.828 7.288 ( 0.241 1.481 0.289) 1.528 7.292 ( 0.246 1.069 -0.182) 1.112 7.467 ( 1.437 1.652 0.668) 2.290 7.484 ( 1.156 0.973 -1.150) 1.899 9.281 ( -0.424 -0.551 2.368) 2.468 9.290 ( -0.420 -0.871 1.423) 1.721 10.641 ( 0.574 1.119 1.875) 2.258 10.649 ( 0.471 0.584 3.119) 3.208 10.670 ( -0.814 -0.527 -0.763) 1.234 10.708 ( 0.045 -0.681 -2.566) 2.655 ======================= Grid point 144 (28/28) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 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: 37 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( -0.000 -0.000 2.004) 2.004 1.554 ( -0.599 -1.038 -3.446) 3.649 1.554 ( 0.599 1.038 -3.446) 3.649 1.585 ( -0.000 -0.000 -15.745) 15.745 2.028 ( -0.625 -1.082 0.803) 1.485 2.028 ( 0.625 1.082 0.803) 1.485 2.190 ( -1.113 -1.927 0.034) 2.226 2.190 ( 1.113 1.927 0.034) 2.226 2.315 ( -0.000 -0.000 6.452) 6.452 2.432 ( -0.000 -0.000 -4.227) 4.227 2.473 ( -0.418 -0.723 -0.551) 1.001 2.473 ( 0.418 0.723 -0.551) 1.001 2.787 ( -0.101 -0.175 0.407) 0.454 2.787 ( 0.101 0.175 0.407) 0.454 3.003 ( -0.000 -0.000 0.599) 0.599 3.062 ( -0.000 -0.000 -4.959) 4.959 3.163 ( -0.790 -1.368 2.046) 2.585 3.163 ( 0.790 1.368 2.046) 2.585 3.316 ( -0.112 -0.194 0.680) 0.716 3.316 ( 0.112 0.194 0.680) 0.716 3.598 ( -0.632 -1.095 1.045) 1.641 3.598 ( 0.632 1.095 1.045) 1.641 3.675 ( -0.000 -0.000 3.779) 3.779 3.687 ( -0.000 -0.000 3.292) 3.292 3.853 ( 0.000 0.000 3.092) 3.092 3.855 ( -0.509 -0.882 1.053) 1.465 3.855 ( 0.509 0.882 1.053) 1.465 3.900 ( -0.000 -0.000 -1.014) 1.014 3.943 ( -0.843 -1.460 -0.106) 1.690 3.943 ( 0.843 1.460 -0.106) 1.690 4.124 ( -0.229 -0.397 -0.444) 0.638 4.124 ( 0.229 0.397 -0.444) 0.638 4.353 ( -0.000 -0.000 8.247) 8.247 4.489 ( -0.000 -0.000 -5.093) 5.093 4.756 ( -2.783 -4.820 0.543) 5.592 4.756 ( 2.783 4.820 0.543) 5.592 4.777 ( 0.000 0.000 8.105) 8.105 4.805 ( -2.670 -4.624 -1.226) 5.478 4.805 ( 2.670 4.624 -1.226) 5.478 4.900 ( -0.000 -0.000 -3.914) 3.914 4.980 ( -0.853 -1.477 5.228) 5.500 4.980 ( 0.853 1.477 5.228) 5.500 5.261 ( -0.000 -0.000 4.650) 4.650 5.347 ( -0.673 -1.166 -2.613) 2.940 5.347 ( 0.673 1.166 -2.613) 2.940 5.385 ( -0.000 -0.000 -7.767) 7.767 5.465 ( -0.000 -0.000 0.946) 0.946 5.517 ( -0.000 -0.000 -3.713) 3.713 5.521 ( -0.680 -1.177 3.993) 4.218 5.521 ( 0.680 1.177 3.993) 4.218 5.625 ( -0.251 -0.434 -2.289) 2.343 5.625 ( 0.251 0.434 -2.289) 2.343 6.293 ( -1.773 -3.072 -4.307) 5.579 6.293 ( 1.773 3.072 -4.307) 5.579 6.980 ( -0.000 -0.000 0.564) 0.564 6.994 ( -0.000 -0.000 -0.814) 0.814 7.306 ( -0.021 -0.037 0.124) 0.131 7.306 ( 0.021 0.037 0.124) 0.131 7.488 ( -0.239 -0.414 -0.219) 0.526 7.488 ( 0.239 0.414 -0.219) 0.526 9.278 ( -0.126 -0.219 1.905) 1.922 9.278 ( 0.126 0.219 1.905) 1.922 10.658 ( -0.089 -0.154 0.554) 0.582 10.658 ( 0.089 0.154 0.554) 0.582 10.661 ( -0.000 -0.000 2.007) 2.007 10.696 ( 0.000 0.000 -1.490) 1.490 =================== 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 3/16632 10.0 622.068 622.068 393.949 0.000 0.000 0.000 3/16632 20.0 65.258 65.258 51.358 0.000 -0.000 0.000 3/16632 30.0 21.346 21.346 18.601 0.000 -0.000 0.000 3/16632 40.0 10.925 10.925 10.015 0.000 -0.000 0.000 3/16632 50.0 6.995 6.995 6.629 0.000 -0.000 0.000 3/16632 60.0 5.079 5.079 4.937 0.000 -0.000 0.000 3/16632 70.0 3.980 3.980 3.950 0.000 -0.000 0.000 3/16632 80.0 3.276 3.276 3.309 0.000 -0.000 0.000 3/16632 90.0 2.790 2.790 2.858 0.000 -0.000 0.000 3/16632 100.0 2.434 2.434 2.523 0.000 -0.000 0.000 3/16632 110.0 2.163 2.163 2.263 0.000 -0.000 0.000 3/16632 120.0 1.948 1.948 2.055 0.000 -0.000 0.000 3/16632 130.0 1.773 1.773 1.884 0.000 -0.000 0.000 3/16632 140.0 1.629 1.629 1.740 0.000 -0.000 0.000 3/16632 150.0 1.507 1.507 1.618 0.000 -0.000 0.000 3/16632 160.0 1.403 1.403 1.512 0.000 -0.000 0.000 3/16632 170.0 1.313 1.313 1.420 0.000 -0.000 0.000 3/16632 180.0 1.234 1.234 1.339 0.000 -0.000 0.000 3/16632 190.0 1.164 1.164 1.266 0.000 -0.000 0.000 3/16632 200.0 1.102 1.102 1.202 0.000 -0.000 0.000 3/16632 210.0 1.046 1.046 1.143 0.000 -0.000 0.000 3/16632 220.0 0.996 0.996 1.091 0.000 -0.000 0.000 3/16632 230.0 0.951 0.951 1.042 0.000 -0.000 0.000 3/16632 240.0 0.909 0.909 0.998 0.000 -0.000 0.000 3/16632 250.0 0.872 0.872 0.958 0.000 -0.000 0.000 3/16632 260.0 0.837 0.837 0.921 0.000 -0.000 0.000 3/16632 270.0 0.805 0.805 0.887 0.000 -0.000 0.000 3/16632 280.0 0.775 0.775 0.855 0.000 -0.000 0.000 3/16632 290.0 0.747 0.747 0.825 0.000 -0.000 0.000 3/16632 300.0 0.722 0.722 0.797 0.000 -0.000 0.000 3/16632 310.0 0.698 0.698 0.771 0.000 -0.000 0.000 3/16632 320.0 0.676 0.676 0.747 0.000 -0.000 0.000 3/16632 330.0 0.655 0.655 0.725 0.000 -0.000 0.000 3/16632 340.0 0.635 0.635 0.703 0.000 -0.000 0.000 3/16632 350.0 0.616 0.616 0.683 0.000 -0.000 0.000 3/16632 360.0 0.599 0.599 0.664 0.000 -0.000 0.000 3/16632 370.0 0.583 0.583 0.646 0.000 -0.000 0.000 3/16632 380.0 0.567 0.567 0.629 0.000 -0.000 0.000 3/16632 390.0 0.552 0.552 0.613 0.000 -0.000 0.000 3/16632 400.0 0.538 0.538 0.597 0.000 -0.000 0.000 3/16632 410.0 0.525 0.525 0.583 0.000 -0.000 0.000 3/16632 420.0 0.512 0.512 0.569 0.000 -0.000 0.000 3/16632 430.0 0.500 0.500 0.556 0.000 -0.000 0.000 3/16632 440.0 0.489 0.489 0.543 0.000 -0.000 0.000 3/16632 450.0 0.478 0.478 0.531 0.000 -0.000 0.000 3/16632 460.0 0.467 0.467 0.519 0.000 -0.000 0.000 3/16632 470.0 0.457 0.457 0.508 0.000 -0.000 0.000 3/16632 480.0 0.447 0.447 0.498 0.000 -0.000 0.000 3/16632 490.0 0.438 0.438 0.488 0.000 -0.000 0.000 3/16632 500.0 0.429 0.429 0.478 0.000 -0.000 0.000 3/16632 510.0 0.421 0.421 0.468 0.000 -0.000 0.000 3/16632 520.0 0.413 0.413 0.459 0.000 -0.000 0.000 3/16632 530.0 0.405 0.405 0.451 0.000 -0.000 0.000 3/16632 540.0 0.397 0.397 0.442 0.000 -0.000 0.000 3/16632 550.0 0.390 0.390 0.434 0.000 -0.000 0.000 3/16632 560.0 0.383 0.383 0.427 0.000 -0.000 0.000 3/16632 570.0 0.376 0.376 0.419 0.000 -0.000 0.000 3/16632 580.0 0.370 0.370 0.412 0.000 -0.000 0.000 3/16632 590.0 0.363 0.363 0.405 0.000 -0.000 0.000 3/16632 600.0 0.357 0.357 0.398 0.000 -0.000 0.000 3/16632 610.0 0.351 0.351 0.392 0.000 -0.000 0.000 3/16632 620.0 0.346 0.346 0.385 0.000 -0.000 0.000 3/16632 630.0 0.340 0.340 0.379 0.000 -0.000 0.000 3/16632 640.0 0.335 0.335 0.373 0.000 -0.000 0.000 3/16632 650.0 0.330 0.330 0.368 0.000 -0.000 0.000 3/16632 660.0 0.325 0.325 0.362 0.000 -0.000 0.000 3/16632 670.0 0.320 0.320 0.357 0.000 -0.000 0.000 3/16632 680.0 0.315 0.315 0.351 0.000 -0.000 0.000 3/16632 690.0 0.310 0.310 0.346 0.000 -0.000 0.000 3/16632 700.0 0.306 0.306 0.341 0.000 -0.000 0.000 3/16632 710.0 0.302 0.302 0.336 0.000 -0.000 0.000 3/16632 720.0 0.297 0.297 0.332 0.000 -0.000 0.000 3/16632 730.0 0.293 0.293 0.327 0.000 -0.000 0.000 3/16632 740.0 0.289 0.289 0.323 0.000 -0.000 0.000 3/16632 750.0 0.286 0.286 0.319 0.000 -0.000 0.000 3/16632 760.0 0.282 0.282 0.314 0.000 -0.000 0.000 3/16632 770.0 0.278 0.278 0.310 0.000 -0.000 0.000 3/16632 780.0 0.274 0.274 0.306 0.000 -0.000 0.000 3/16632 790.0 0.271 0.271 0.302 0.000 -0.000 0.000 3/16632 800.0 0.268 0.268 0.299 0.000 -0.000 0.000 3/16632 810.0 0.264 0.264 0.295 0.000 -0.000 0.000 3/16632 820.0 0.261 0.261 0.291 0.000 -0.000 0.000 3/16632 830.0 0.258 0.258 0.288 0.000 -0.000 0.000 3/16632 840.0 0.255 0.255 0.284 0.000 -0.000 0.000 3/16632 850.0 0.252 0.252 0.281 0.000 -0.000 0.000 3/16632 860.0 0.249 0.249 0.278 0.000 -0.000 0.000 3/16632 870.0 0.246 0.246 0.275 0.000 -0.000 0.000 3/16632 880.0 0.243 0.243 0.271 0.000 -0.000 0.000 3/16632 890.0 0.240 0.240 0.268 0.000 -0.000 0.000 3/16632 900.0 0.238 0.238 0.265 0.000 -0.000 0.000 3/16632 910.0 0.235 0.235 0.263 0.000 -0.000 0.000 3/16632 920.0 0.233 0.233 0.260 0.000 -0.000 0.000 3/16632 930.0 0.230 0.230 0.257 0.000 -0.000 0.000 3/16632 940.0 0.228 0.228 0.254 0.000 -0.000 0.000 3/16632 950.0 0.225 0.225 0.251 0.000 -0.000 0.000 3/16632 960.0 0.223 0.223 0.249 0.000 -0.000 0.000 3/16632 970.0 0.221 0.221 0.246 0.000 -0.000 0.000 3/16632 980.0 0.218 0.218 0.244 0.000 -0.000 0.000 3/16632 990.0 0.216 0.216 0.241 0.000 -0.000 0.000 3/16632 1000.0 0.214 0.214 0.239 0.000 -0.000 0.000 3/16632 Thermal conductivity related properties were written into "kappa-m667.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 01:39:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|