----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:30:19]------------------------- 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 7.563561151692953 0.000000000000000 0.000000000000000 b -3.781780575846477 6.550236100443183 0.000000000000000 c 0.000000000000000 0.000000000000000 5.841694270000000 Atomic positions (fractional): *1 O 0.18885257131513 0.37770514263027 0.64327139821300 15.999 2 O 0.37770514263027 0.18885257131513 0.14327139821300 15.999 *3 O 0.33333333333333 0.66666666666667 0.09391723262975 15.999 4 O 0.66666666666667 0.33333333333333 0.59391723262975 15.999 5 O 0.81114742868487 0.62229485736973 0.14327139821300 15.999 6 O 0.62229485736973 0.81114742868487 0.64327139821300 15.999 7 O 0.18885257131513 0.81114742868487 0.64327139821300 15.999 8 O 0.81114742868487 0.18885257131513 0.14327139821300 15.999 *9 Na 0.92622848656188 0.46311424328094 0.86481979522156 22.990 10 Na 0.46311424328094 0.92622848656188 0.36481979522156 22.990 *11 Na 0.14208476608888 0.28416953217776 0.03310313557073 22.990 12 Na 0.28416953217776 0.14208476608888 0.53310313557073 22.990 13 Na 0.85791523391112 0.14208476608888 0.53310313557073 22.990 14 Na 0.14208476608888 0.85791523391112 0.03310313557073 22.990 15 Na 0.71583046782224 0.85791523391112 0.03310313557073 22.990 16 Na 0.85791523391112 0.71583046782224 0.53310313557073 22.990 17 Na 0.53688575671906 0.07377151343812 0.86481979522156 22.990 18 Na 0.07377151343812 0.53688575671906 0.36481979522156 22.990 19 Na 0.46311424328094 0.53688575671906 0.36481979522156 22.990 20 Na 0.53688575671906 0.46311424328094 0.86481979522156 22.990 *21 Zn 0.66666666666667 0.33333333333333 0.25649978035436 65.380 22 Zn 0.33333333333333 0.66666666666667 0.75649978035436 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.563561151692953 0.000000000000000 0.000000000000000 b -3.781780575846477 6.550236100443183 0.000000000000000 c 0.000000000000000 0.000000000000000 5.841694270000000 Atomic positions (fractional): *1 O 0.18885257131513 0.37770514263027 0.64327139821300 15.999 > 1 2 O 0.37770514263027 0.18885257131513 0.14327139821300 15.999 > 2 *3 O 0.33333333333333 0.66666666666667 0.09391723262975 15.999 > 3 4 O 0.66666666666667 0.33333333333333 0.59391723262975 15.999 > 4 5 O 0.81114742868487 0.62229485736973 0.14327139821300 15.999 > 5 6 O 0.62229485736973 0.81114742868487 0.64327139821300 15.999 > 6 7 O 0.18885257131513 0.81114742868487 0.64327139821300 15.999 > 7 8 O 0.81114742868487 0.18885257131513 0.14327139821300 15.999 > 8 *9 Na 0.92622848656188 0.46311424328094 0.86481979522156 22.990 > 9 10 Na 0.46311424328094 0.92622848656188 0.36481979522156 22.990 > 10 *11 Na 0.14208476608888 0.28416953217776 0.03310313557073 22.990 > 11 12 Na 0.28416953217776 0.14208476608888 0.53310313557073 22.990 > 12 13 Na 0.85791523391112 0.14208476608888 0.53310313557073 22.990 > 13 14 Na 0.14208476608888 0.85791523391112 0.03310313557073 22.990 > 14 15 Na 0.71583046782224 0.85791523391112 0.03310313557073 22.990 > 15 16 Na 0.85791523391112 0.71583046782224 0.53310313557073 22.990 > 16 17 Na 0.53688575671906 0.07377151343812 0.86481979522156 22.990 > 17 18 Na 0.07377151343812 0.53688575671906 0.36481979522156 22.990 > 18 19 Na 0.46311424328094 0.53688575671906 0.36481979522156 22.990 > 19 20 Na 0.53688575671906 0.46311424328094 0.86481979522156 22.990 > 20 *21 Zn 0.66666666666667 0.33333333333333 0.25649978035436 65.380 > 21 22 Zn 0.33333333333333 0.66666666666667 0.75649978035436 65.380 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.563561151692953 0.000000000000000 0.000000000000000 b -3.781780575846477 6.550236100443183 0.000000000000000 c 0.000000000000000 0.000000000000000 11.683388539999999 Atomic positions (fractional): *1 O 0.18885257131513 0.37770514263027 0.32163569910650 15.999 > 1 2 O 0.18885257131513 0.37770514263027 0.82163569910650 15.999 > 1 3 O 0.37770514263027 0.18885257131513 0.07163569910650 15.999 > 2 4 O 0.37770514263027 0.18885257131513 0.57163569910650 15.999 > 2 *5 O 0.33333333333333 0.66666666666667 0.04695861631488 15.999 > 3 6 O 0.33333333333333 0.66666666666667 0.54695861631488 15.999 > 3 7 O 0.66666666666667 0.33333333333333 0.29695861631488 15.999 > 4 8 O 0.66666666666667 0.33333333333333 0.79695861631488 15.999 > 4 9 O 0.81114742868487 0.62229485736973 0.07163569910650 15.999 > 5 10 O 0.81114742868487 0.62229485736973 0.57163569910650 15.999 > 5 11 O 0.62229485736973 0.81114742868487 0.32163569910650 15.999 > 6 12 O 0.62229485736973 0.81114742868487 0.82163569910650 15.999 > 6 13 O 0.18885257131513 0.81114742868487 0.32163569910650 15.999 > 7 14 O 0.18885257131513 0.81114742868487 0.82163569910650 15.999 > 7 15 O 0.81114742868487 0.18885257131513 0.07163569910650 15.999 > 8 16 O 0.81114742868487 0.18885257131513 0.57163569910650 15.999 > 8 *17 Na 0.92622848656188 0.46311424328094 0.43240989761078 22.990 > 9 18 Na 0.92622848656188 0.46311424328094 0.93240989761078 22.990 > 9 19 Na 0.46311424328094 0.92622848656188 0.18240989761078 22.990 > 10 20 Na 0.46311424328094 0.92622848656188 0.68240989761078 22.990 > 10 *21 Na 0.14208476608888 0.28416953217776 0.01655156778536 22.990 > 11 22 Na 0.14208476608888 0.28416953217776 0.51655156778537 22.990 > 11 23 Na 0.28416953217776 0.14208476608888 0.26655156778536 22.990 > 12 24 Na 0.28416953217776 0.14208476608888 0.76655156778536 22.990 > 12 25 Na 0.85791523391112 0.14208476608888 0.26655156778536 22.990 > 13 26 Na 0.85791523391112 0.14208476608888 0.76655156778536 22.990 > 13 27 Na 0.14208476608888 0.85791523391112 0.01655156778536 22.990 > 14 28 Na 0.14208476608888 0.85791523391112 0.51655156778537 22.990 > 14 29 Na 0.71583046782224 0.85791523391112 0.01655156778536 22.990 > 15 30 Na 0.71583046782224 0.85791523391112 0.51655156778537 22.990 > 15 31 Na 0.85791523391112 0.71583046782224 0.26655156778536 22.990 > 16 32 Na 0.85791523391112 0.71583046782224 0.76655156778536 22.990 > 16 33 Na 0.53688575671906 0.07377151343812 0.43240989761078 22.990 > 17 34 Na 0.53688575671906 0.07377151343812 0.93240989761078 22.990 > 17 35 Na 0.07377151343812 0.53688575671906 0.18240989761078 22.990 > 18 36 Na 0.07377151343812 0.53688575671906 0.68240989761078 22.990 > 18 37 Na 0.46311424328094 0.53688575671906 0.18240989761078 22.990 > 19 38 Na 0.46311424328094 0.53688575671906 0.68240989761078 22.990 > 19 39 Na 0.53688575671906 0.46311424328094 0.43240989761078 22.990 > 20 40 Na 0.53688575671906 0.46311424328094 0.93240989761078 22.990 > 20 *41 Zn 0.66666666666667 0.33333333333333 0.12824989017718 65.380 > 21 42 Zn 0.66666666666667 0.33333333333333 0.62824989017718 65.380 > 21 43 Zn 0.33333333333333 0.66666666666667 0.37824989017718 65.380 > 22 44 Zn 0.33333333333333 0.66666666666667 0.87824989017718 65.380 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6245829 -0.0000000 0.0000000 0.0000000 3.6245829 0.0000000 0.0000000 0.0000000 3.5849486 -------------------------- Born effective charges -------------------------- 1 O -1.7594030 0.0000000 0.0000000 -0.0000000 -2.1466686 -0.2110775 0.0000000 -0.1497622 -1.7323289 2 O -2.0498522 -0.1676909 -0.1827985 -0.1676909 -1.8562194 -0.1055387 -0.1296979 -0.0748811 -1.7323289 3 O -1.6142795 0.0000000 0.0000000 -0.0000000 -1.6142795 0.0000000 0.0000000 0.0000000 -2.3433784 4 O -1.6142795 0.0000000 0.0000000 -0.0000000 -1.6142795 0.0000000 0.0000000 0.0000000 -2.3433784 5 O -1.7594030 0.0000000 -0.0000000 -0.0000000 -2.1466686 0.2110775 0.0000000 0.1497622 -1.7323289 6 O -2.0498522 -0.1676909 0.1827985 -0.1676909 -1.8562194 0.1055387 0.1296979 0.0748811 -1.7323289 7 O -2.0498522 0.1676909 -0.1827985 0.1676909 -1.8562194 0.1055387 -0.1296979 0.0748811 -1.7323289 8 O -2.0498522 0.1676909 0.1827985 0.1676909 -1.8562194 -0.1055387 0.1296979 -0.0748811 -1.7323289 9 Na 1.0143142 0.1424913 -0.0720422 0.1424913 0.8497794 -0.0415936 -0.0434627 -0.0250932 1.0021431 10 Na 0.7675120 -0.0000000 0.0000000 -0.0000000 1.0965816 -0.0831872 0.0000000 -0.0501864 1.0021431 11 Na 1.0297621 -0.0000000 0.0000000 -0.0000000 0.9442836 -0.0159413 0.0000000 -0.0807595 0.9368003 12 Na 0.9656532 -0.0370133 -0.0138056 -0.0370133 1.0083925 -0.0079706 -0.0699397 -0.0403797 0.9368003 13 Na 0.9656532 0.0370133 0.0138056 0.0370133 1.0083925 -0.0079706 0.0699397 -0.0403797 0.9368003 14 Na 0.9656532 0.0370133 -0.0138056 0.0370133 1.0083925 0.0079706 -0.0699397 0.0403797 0.9368003 15 Na 0.9656532 -0.0370133 0.0138056 -0.0370133 1.0083925 0.0079706 0.0699397 0.0403797 0.9368003 16 Na 1.0297621 -0.0000000 -0.0000000 -0.0000000 0.9442836 0.0159413 0.0000000 0.0807595 0.9368003 17 Na 0.7675120 -0.0000000 -0.0000000 -0.0000000 1.0965816 0.0831872 0.0000000 0.0501864 1.0021431 18 Na 1.0143142 0.1424913 0.0720422 0.1424913 0.8497794 0.0415936 0.0434627 0.0250932 1.0021431 19 Na 1.0143142 -0.1424913 -0.0720422 -0.1424913 0.8497794 0.0415936 -0.0434627 0.0250932 1.0021431 20 Na 1.0143142 -0.1424913 0.0720422 -0.1424913 0.8497794 -0.0415936 0.0434627 -0.0250932 1.0021431 21 Zn 1.7161780 -0.0000000 0.0000000 -0.0000000 1.7161780 0.0000000 0.0000000 0.0000000 1.7235347 22 Zn 1.7161780 -0.0000000 0.0000000 -0.0000000 1.7161780 0.0000000 0.0000000 0.0000000 1.7235347 ---------------------------------------------------------------------------- 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: 304 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: 0.110 Solver_block: 200 / 240 - Time: 0.119 Solver_block: 240 / 240 - Time: 0.056 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.289 --------------------------------- 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: 304 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:30:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:30:24]------------------------- 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 7.563561151692953 0.000000000000000 0.000000000000000 b -3.781780575846477 6.550236100443183 0.000000000000000 c 0.000000000000000 0.000000000000000 5.841694270000000 Atomic positions (fractional): 1 O 0.18885257131513 0.37770514263027 0.64327139821300 15.999 2 O 0.37770514263027 0.18885257131513 0.14327139821300 15.999 3 O 0.33333333333333 0.66666666666667 0.09391723262975 15.999 4 O 0.66666666666667 0.33333333333333 0.59391723262975 15.999 5 O 0.81114742868487 0.62229485736973 0.14327139821300 15.999 6 O 0.62229485736973 0.81114742868487 0.64327139821300 15.999 7 O 0.18885257131513 0.81114742868487 0.64327139821300 15.999 8 O 0.81114742868487 0.18885257131513 0.14327139821300 15.999 9 Na 0.92622848656188 0.46311424328094 0.86481979522156 22.990 10 Na 0.46311424328094 0.92622848656188 0.36481979522156 22.990 11 Na 0.14208476608888 0.28416953217776 0.03310313557073 22.990 12 Na 0.28416953217776 0.14208476608888 0.53310313557073 22.990 13 Na 0.85791523391112 0.14208476608888 0.53310313557073 22.990 14 Na 0.14208476608888 0.85791523391112 0.03310313557073 22.990 15 Na 0.71583046782224 0.85791523391112 0.03310313557073 22.990 16 Na 0.85791523391112 0.71583046782224 0.53310313557073 22.990 17 Na 0.53688575671906 0.07377151343812 0.86481979522156 22.990 18 Na 0.07377151343812 0.53688575671906 0.36481979522156 22.990 19 Na 0.46311424328094 0.53688575671906 0.36481979522156 22.990 20 Na 0.53688575671906 0.46311424328094 0.86481979522156 22.990 21 Zn 0.66666666666667 0.33333333333333 0.25649978035436 65.380 22 Zn 0.33333333333333 0.66666666666667 0.75649978035436 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.563561151692953 0.000000000000000 0.000000000000000 b -3.781780575846477 6.550236100443183 0.000000000000000 c 0.000000000000000 0.000000000000000 11.683388539999999 Atomic positions (fractional): 1 O 0.18885257131513 0.37770514263027 0.32163569910650 15.999 > 1 2 O 0.18885257131513 0.37770514263027 0.82163569910650 15.999 > 1 3 O 0.37770514263027 0.18885257131513 0.07163569910650 15.999 > 3 4 O 0.37770514263027 0.18885257131513 0.57163569910650 15.999 > 3 5 O 0.33333333333333 0.66666666666667 0.04695861631488 15.999 > 5 6 O 0.33333333333333 0.66666666666667 0.54695861631488 15.999 > 5 7 O 0.66666666666667 0.33333333333333 0.29695861631488 15.999 > 7 8 O 0.66666666666667 0.33333333333333 0.79695861631488 15.999 > 7 9 O 0.81114742868487 0.62229485736973 0.07163569910650 15.999 > 9 10 O 0.81114742868487 0.62229485736973 0.57163569910650 15.999 > 9 11 O 0.62229485736973 0.81114742868487 0.32163569910650 15.999 > 11 12 O 0.62229485736973 0.81114742868487 0.82163569910650 15.999 > 11 13 O 0.18885257131513 0.81114742868487 0.32163569910650 15.999 > 13 14 O 0.18885257131513 0.81114742868487 0.82163569910650 15.999 > 13 15 O 0.81114742868487 0.18885257131513 0.07163569910650 15.999 > 15 16 O 0.81114742868487 0.18885257131513 0.57163569910650 15.999 > 15 17 Na 0.92622848656188 0.46311424328094 0.43240989761078 22.990 > 17 18 Na 0.92622848656188 0.46311424328094 0.93240989761078 22.990 > 17 19 Na 0.46311424328094 0.92622848656188 0.18240989761078 22.990 > 19 20 Na 0.46311424328094 0.92622848656188 0.68240989761078 22.990 > 19 21 Na 0.14208476608888 0.28416953217776 0.01655156778536 22.990 > 21 22 Na 0.14208476608888 0.28416953217776 0.51655156778537 22.990 > 21 23 Na 0.28416953217776 0.14208476608888 0.26655156778536 22.990 > 23 24 Na 0.28416953217776 0.14208476608888 0.76655156778536 22.990 > 23 25 Na 0.85791523391112 0.14208476608888 0.26655156778536 22.990 > 25 26 Na 0.85791523391112 0.14208476608888 0.76655156778536 22.990 > 25 27 Na 0.14208476608888 0.85791523391112 0.01655156778536 22.990 > 27 28 Na 0.14208476608888 0.85791523391112 0.51655156778537 22.990 > 27 29 Na 0.71583046782224 0.85791523391112 0.01655156778536 22.990 > 29 30 Na 0.71583046782224 0.85791523391112 0.51655156778537 22.990 > 29 31 Na 0.85791523391112 0.71583046782224 0.26655156778536 22.990 > 31 32 Na 0.85791523391112 0.71583046782224 0.76655156778536 22.990 > 31 33 Na 0.53688575671906 0.07377151343812 0.43240989761078 22.990 > 33 34 Na 0.53688575671906 0.07377151343812 0.93240989761078 22.990 > 33 35 Na 0.07377151343812 0.53688575671906 0.18240989761078 22.990 > 35 36 Na 0.07377151343812 0.53688575671906 0.68240989761078 22.990 > 35 37 Na 0.46311424328094 0.53688575671906 0.18240989761078 22.990 > 37 38 Na 0.46311424328094 0.53688575671906 0.68240989761078 22.990 > 37 39 Na 0.53688575671906 0.46311424328094 0.43240989761078 22.990 > 39 40 Na 0.53688575671906 0.46311424328094 0.93240989761078 22.990 > 39 41 Zn 0.66666666666667 0.33333333333333 0.12824989017718 65.380 > 41 42 Zn 0.66666666666667 0.33333333333333 0.62824989017718 65.380 > 41 43 Zn 0.33333333333333 0.66666666666667 0.37824989017718 65.380 > 43 44 Zn 0.33333333333333 0.66666666666667 0.87824989017718 65.380 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6245829 -0.0000000 0.0000000 0.0000000 3.6245829 0.0000000 0.0000000 0.0000000 3.5849486 -------------------------- Born effective charges -------------------------- 1 O -1.7594030 0.0000000 0.0000000 -0.0000000 -2.1466686 -0.2110775 0.0000000 -0.1497622 -1.7323289 2 O -2.0498522 -0.1676909 -0.1827985 -0.1676909 -1.8562194 -0.1055387 -0.1296979 -0.0748811 -1.7323289 3 O -1.6142795 0.0000000 0.0000000 -0.0000000 -1.6142795 0.0000000 0.0000000 0.0000000 -2.3433784 4 O -1.6142795 0.0000000 0.0000000 -0.0000000 -1.6142795 0.0000000 0.0000000 0.0000000 -2.3433784 5 O -1.7594030 0.0000000 -0.0000000 -0.0000000 -2.1466686 0.2110775 0.0000000 0.1497622 -1.7323289 6 O -2.0498522 -0.1676909 0.1827985 -0.1676909 -1.8562194 0.1055387 0.1296979 0.0748811 -1.7323289 7 O -2.0498522 0.1676909 -0.1827985 0.1676909 -1.8562194 0.1055387 -0.1296979 0.0748811 -1.7323289 8 O -2.0498522 0.1676909 0.1827985 0.1676909 -1.8562194 -0.1055387 0.1296979 -0.0748811 -1.7323289 9 Na 1.0143142 0.1424913 -0.0720422 0.1424913 0.8497794 -0.0415936 -0.0434627 -0.0250932 1.0021431 10 Na 0.7675120 -0.0000000 0.0000000 -0.0000000 1.0965816 -0.0831872 0.0000000 -0.0501864 1.0021431 11 Na 1.0297621 -0.0000000 0.0000000 -0.0000000 0.9442836 -0.0159413 0.0000000 -0.0807595 0.9368003 12 Na 0.9656532 -0.0370133 -0.0138056 -0.0370133 1.0083925 -0.0079706 -0.0699397 -0.0403797 0.9368003 13 Na 0.9656532 0.0370133 0.0138056 0.0370133 1.0083925 -0.0079706 0.0699397 -0.0403797 0.9368003 14 Na 0.9656532 0.0370133 -0.0138056 0.0370133 1.0083925 0.0079706 -0.0699397 0.0403797 0.9368003 15 Na 0.9656532 -0.0370133 0.0138056 -0.0370133 1.0083925 0.0079706 0.0699397 0.0403797 0.9368003 16 Na 1.0297621 -0.0000000 -0.0000000 -0.0000000 0.9442836 0.0159413 0.0000000 0.0807595 0.9368003 17 Na 0.7675120 -0.0000000 -0.0000000 -0.0000000 1.0965816 0.0831872 0.0000000 0.0501864 1.0021431 18 Na 1.0143142 0.1424913 0.0720422 0.1424913 0.8497794 0.0415936 0.0434627 0.0250932 1.0021431 19 Na 1.0143142 -0.1424913 -0.0720422 -0.1424913 0.8497794 0.0415936 -0.0434627 0.0250932 1.0021431 20 Na 1.0143142 -0.1424913 0.0720422 -0.1424913 0.8497794 -0.0415936 0.0434627 -0.0250932 1.0021431 21 Zn 1.7161780 -0.0000000 0.0000000 -0.0000000 1.7161780 0.0000000 0.0000000 0.0000000 1.7235347 22 Zn 1.7161780 -0.0000000 0.0000000 -0.0000000 1.7161780 0.0000000 0.0000000 0.0000000 1.7235347 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, 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[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: 0.00000004 (zzz) 0.00000004 (zzz) 0.00000004 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:30:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:30:28]------------------------- 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 7.563561151692953 0.000000000000000 0.000000000000000 b -3.781780575846477 6.550236100443183 0.000000000000000 c 0.000000000000000 0.000000000000000 5.841694270000000 Atomic positions (fractional): 1 O 0.18885257131513 0.37770514263027 0.64327139821300 15.999 2 O 0.37770514263027 0.18885257131513 0.14327139821300 15.999 3 O 0.33333333333333 0.66666666666667 0.09391723262975 15.999 4 O 0.66666666666667 0.33333333333333 0.59391723262975 15.999 5 O 0.81114742868487 0.62229485736973 0.14327139821300 15.999 6 O 0.62229485736973 0.81114742868487 0.64327139821300 15.999 7 O 0.18885257131513 0.81114742868487 0.64327139821300 15.999 8 O 0.81114742868487 0.18885257131513 0.14327139821300 15.999 9 Na 0.92622848656188 0.46311424328094 0.86481979522156 22.990 10 Na 0.46311424328094 0.92622848656188 0.36481979522156 22.990 11 Na 0.14208476608888 0.28416953217776 0.03310313557073 22.990 12 Na 0.28416953217776 0.14208476608888 0.53310313557073 22.990 13 Na 0.85791523391112 0.14208476608888 0.53310313557073 22.990 14 Na 0.14208476608888 0.85791523391112 0.03310313557073 22.990 15 Na 0.71583046782224 0.85791523391112 0.03310313557073 22.990 16 Na 0.85791523391112 0.71583046782224 0.53310313557073 22.990 17 Na 0.53688575671906 0.07377151343812 0.86481979522156 22.990 18 Na 0.07377151343812 0.53688575671906 0.36481979522156 22.990 19 Na 0.46311424328094 0.53688575671906 0.36481979522156 22.990 20 Na 0.53688575671906 0.46311424328094 0.86481979522156 22.990 21 Zn 0.66666666666667 0.33333333333333 0.25649978035436 65.380 22 Zn 0.33333333333333 0.66666666666667 0.75649978035436 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.563561151692953 0.000000000000000 0.000000000000000 b -3.781780575846477 6.550236100443183 0.000000000000000 c 0.000000000000000 0.000000000000000 11.683388539999999 Atomic positions (fractional): 1 O 0.18885257131513 0.37770514263027 0.32163569910650 15.999 > 1 2 O 0.18885257131513 0.37770514263027 0.82163569910650 15.999 > 1 3 O 0.37770514263027 0.18885257131513 0.07163569910650 15.999 > 3 4 O 0.37770514263027 0.18885257131513 0.57163569910650 15.999 > 3 5 O 0.33333333333333 0.66666666666667 0.04695861631488 15.999 > 5 6 O 0.33333333333333 0.66666666666667 0.54695861631488 15.999 > 5 7 O 0.66666666666667 0.33333333333333 0.29695861631488 15.999 > 7 8 O 0.66666666666667 0.33333333333333 0.79695861631488 15.999 > 7 9 O 0.81114742868487 0.62229485736973 0.07163569910650 15.999 > 9 10 O 0.81114742868487 0.62229485736973 0.57163569910650 15.999 > 9 11 O 0.62229485736973 0.81114742868487 0.32163569910650 15.999 > 11 12 O 0.62229485736973 0.81114742868487 0.82163569910650 15.999 > 11 13 O 0.18885257131513 0.81114742868487 0.32163569910650 15.999 > 13 14 O 0.18885257131513 0.81114742868487 0.82163569910650 15.999 > 13 15 O 0.81114742868487 0.18885257131513 0.07163569910650 15.999 > 15 16 O 0.81114742868487 0.18885257131513 0.57163569910650 15.999 > 15 17 Na 0.92622848656188 0.46311424328094 0.43240989761078 22.990 > 17 18 Na 0.92622848656188 0.46311424328094 0.93240989761078 22.990 > 17 19 Na 0.46311424328094 0.92622848656188 0.18240989761078 22.990 > 19 20 Na 0.46311424328094 0.92622848656188 0.68240989761078 22.990 > 19 21 Na 0.14208476608888 0.28416953217776 0.01655156778536 22.990 > 21 22 Na 0.14208476608888 0.28416953217776 0.51655156778537 22.990 > 21 23 Na 0.28416953217776 0.14208476608888 0.26655156778536 22.990 > 23 24 Na 0.28416953217776 0.14208476608888 0.76655156778536 22.990 > 23 25 Na 0.85791523391112 0.14208476608888 0.26655156778536 22.990 > 25 26 Na 0.85791523391112 0.14208476608888 0.76655156778536 22.990 > 25 27 Na 0.14208476608888 0.85791523391112 0.01655156778536 22.990 > 27 28 Na 0.14208476608888 0.85791523391112 0.51655156778537 22.990 > 27 29 Na 0.71583046782224 0.85791523391112 0.01655156778536 22.990 > 29 30 Na 0.71583046782224 0.85791523391112 0.51655156778537 22.990 > 29 31 Na 0.85791523391112 0.71583046782224 0.26655156778536 22.990 > 31 32 Na 0.85791523391112 0.71583046782224 0.76655156778536 22.990 > 31 33 Na 0.53688575671906 0.07377151343812 0.43240989761078 22.990 > 33 34 Na 0.53688575671906 0.07377151343812 0.93240989761078 22.990 > 33 35 Na 0.07377151343812 0.53688575671906 0.18240989761078 22.990 > 35 36 Na 0.07377151343812 0.53688575671906 0.68240989761078 22.990 > 35 37 Na 0.46311424328094 0.53688575671906 0.18240989761078 22.990 > 37 38 Na 0.46311424328094 0.53688575671906 0.68240989761078 22.990 > 37 39 Na 0.53688575671906 0.46311424328094 0.43240989761078 22.990 > 39 40 Na 0.53688575671906 0.46311424328094 0.93240989761078 22.990 > 39 41 Zn 0.66666666666667 0.33333333333333 0.12824989017718 65.380 > 41 42 Zn 0.66666666666667 0.33333333333333 0.62824989017718 65.380 > 41 43 Zn 0.33333333333333 0.66666666666667 0.37824989017718 65.380 > 43 44 Zn 0.33333333333333 0.66666666666667 0.87824989017718 65.380 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6245829 -0.0000000 0.0000000 0.0000000 3.6245829 0.0000000 0.0000000 0.0000000 3.5849486 -------------------------- Born effective charges -------------------------- 1 O -1.7594030 0.0000000 0.0000000 -0.0000000 -2.1466686 -0.2110775 0.0000000 -0.1497622 -1.7323289 2 O -2.0498522 -0.1676909 -0.1827985 -0.1676909 -1.8562194 -0.1055387 -0.1296979 -0.0748811 -1.7323289 3 O -1.6142795 0.0000000 0.0000000 -0.0000000 -1.6142795 0.0000000 0.0000000 0.0000000 -2.3433784 4 O -1.6142795 0.0000000 0.0000000 -0.0000000 -1.6142795 0.0000000 0.0000000 0.0000000 -2.3433784 5 O -1.7594030 0.0000000 -0.0000000 -0.0000000 -2.1466686 0.2110775 0.0000000 0.1497622 -1.7323289 6 O -2.0498522 -0.1676909 0.1827985 -0.1676909 -1.8562194 0.1055387 0.1296979 0.0748811 -1.7323289 7 O -2.0498522 0.1676909 -0.1827985 0.1676909 -1.8562194 0.1055387 -0.1296979 0.0748811 -1.7323289 8 O -2.0498522 0.1676909 0.1827985 0.1676909 -1.8562194 -0.1055387 0.1296979 -0.0748811 -1.7323289 9 Na 1.0143142 0.1424913 -0.0720422 0.1424913 0.8497794 -0.0415936 -0.0434627 -0.0250932 1.0021431 10 Na 0.7675120 -0.0000000 0.0000000 -0.0000000 1.0965816 -0.0831872 0.0000000 -0.0501864 1.0021431 11 Na 1.0297621 -0.0000000 0.0000000 -0.0000000 0.9442836 -0.0159413 0.0000000 -0.0807595 0.9368003 12 Na 0.9656532 -0.0370133 -0.0138056 -0.0370133 1.0083925 -0.0079706 -0.0699397 -0.0403797 0.9368003 13 Na 0.9656532 0.0370133 0.0138056 0.0370133 1.0083925 -0.0079706 0.0699397 -0.0403797 0.9368003 14 Na 0.9656532 0.0370133 -0.0138056 0.0370133 1.0083925 0.0079706 -0.0699397 0.0403797 0.9368003 15 Na 0.9656532 -0.0370133 0.0138056 -0.0370133 1.0083925 0.0079706 0.0699397 0.0403797 0.9368003 16 Na 1.0297621 -0.0000000 -0.0000000 -0.0000000 0.9442836 0.0159413 0.0000000 0.0807595 0.9368003 17 Na 0.7675120 -0.0000000 -0.0000000 -0.0000000 1.0965816 0.0831872 0.0000000 0.0501864 1.0021431 18 Na 1.0143142 0.1424913 0.0720422 0.1424913 0.8497794 0.0415936 0.0434627 0.0250932 1.0021431 19 Na 1.0143142 -0.1424913 -0.0720422 -0.1424913 0.8497794 0.0415936 -0.0434627 0.0250932 1.0021431 20 Na 1.0143142 -0.1424913 0.0720422 -0.1424913 0.8497794 -0.0415936 0.0434627 -0.0250932 1.0021431 21 Zn 1.7161780 -0.0000000 0.0000000 -0.0000000 1.7161780 0.0000000 0.0000000 0.0000000 1.7235347 22 Zn 1.7161780 -0.0000000 0.0000000 -0.0000000 1.7161780 0.0000000 0.0000000 0.0000000 1.7235347 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (zzz) 0.00000004 (zzz) 0.00000004 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.63, Number of G-points: 283, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 50 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 3.287 ( 0.000 0.000 -0.000) 0.000 3.385 ( 0.000 0.000 -0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 -0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 3.764 ( 0.000 0.000 -0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.821 ( 0.000 -0.000 0.000) 0.000 3.821 ( 0.000 -0.000 -0.000) 0.000 3.984 ( 0.000 -0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 -0.000) 0.000 4.545 ( -0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 -0.000) 0.000 4.730 ( 0.000 -0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.247 ( 0.000 0.000 -0.000) 0.000 5.247 ( 0.000 0.000 0.000) 0.000 5.249 ( -0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 -0.000) 0.000 5.976 ( 0.000 -0.000 0.000) 0.000 6.356 ( 0.000 0.000 0.000) 0.000 6.356 ( 0.000 -0.000 -0.000) 0.000 6.683 ( -0.000 -0.000 0.000) 0.000 6.709 ( 0.000 0.000 0.000) 0.000 6.709 ( 0.000 0.000 -0.000) 0.000 6.867 ( -0.000 -0.000 -0.000) 0.000 6.893 ( -0.000 0.000 0.000) 0.000 7.107 ( 0.000 -0.000 0.000) 0.000 7.107 ( -0.000 -0.000 0.000) 0.000 7.365 ( 0.000 0.000 0.000) 0.000 7.365 ( 0.000 0.000 -0.000) 0.000 7.560 ( 0.000 -0.000 0.000) 0.000 7.560 ( -0.000 0.000 0.000) 0.000 7.993 ( 0.000 0.000 0.000) 0.000 7.994 ( -0.000 0.000 0.000) 0.000 7.994 ( 0.000 -0.000 -0.000) 0.000 8.166 ( 0.000 -0.000 0.000) 0.000 8.166 ( 0.000 0.000 -0.000) 0.000 8.233 ( 0.000 0.000 -0.000) 0.000 8.472 ( -0.000 0.000 0.000) 0.000 8.472 ( -0.000 0.000 0.000) 0.000 8.475 ( 0.000 -0.000 0.000) 0.000 8.534 ( -0.000 0.000 0.000) 0.000 8.534 ( -0.000 0.000 0.000) 0.000 8.567 ( 0.000 -0.000 0.000) 0.000 8.591 ( -0.000 -0.000 0.000) 0.000 9.072 ( -0.000 -0.000 -0.000) 0.000 9.476 ( 0.000 0.000 0.000) 0.000 9.640 ( 0.000 -0.000 0.000) 0.000 9.640 ( 0.000 -0.000 0.000) 0.000 10.650 ( 0.000 0.000 0.000) 0.000 10.650 ( 0.000 0.000 0.000) 0.000 12.212 ( 0.000 0.000 0.000) 0.000 12.212 ( 0.000 0.000 0.000) 0.000 12.757 ( 0.000 0.000 -0.000) 0.000 12.757 ( -0.000 0.000 -0.000) 0.000 13.621 ( -0.000 -0.000 0.000) 0.000 13.860 ( 0.000 0.000 0.000) 0.000 15.068 ( 0.000 -0.000 -0.000) 0.000 15.334 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 20.709 11.957 0.000) 23.913 0.642 ( 29.142 16.825 0.000) 33.651 1.077 ( 47.783 27.587 0.000) 55.175 3.191 ( -7.725 -4.460 0.000) 8.920 3.356 ( -3.877 -2.238 0.000) 4.476 3.423 ( -0.552 -0.319 0.000) 0.638 3.587 ( -7.440 -4.295 0.000) 8.590 3.634 ( -6.297 -3.635 0.000) 7.271 3.755 ( -0.477 -0.275 0.000) 0.550 3.765 ( 2.007 1.159 0.000) 2.317 3.874 ( 0.173 0.100 0.000) 0.200 3.909 ( -0.509 -0.294 0.000) 0.588 3.952 ( -2.042 -1.179 0.000) 2.358 4.102 ( 6.925 3.998 0.000) 7.997 4.394 ( 0.131 0.076 0.000) 0.151 4.415 ( -6.256 -3.612 0.000) 7.224 4.519 ( -1.269 -0.732 0.000) 1.465 4.570 ( -1.139 -0.657 0.000) 1.315 4.747 ( 2.418 1.396 0.000) 2.792 4.876 ( 15.432 8.909 0.000) 17.819 5.150 ( -1.567 -0.905 0.000) 1.809 5.179 ( -4.138 -2.389 0.000) 4.778 5.232 ( -0.338 -0.195 0.000) 0.391 5.370 ( 9.431 5.445 0.000) 10.890 5.414 ( 12.643 7.299 0.000) 14.599 5.937 ( -3.209 -1.853 0.000) 3.705 6.310 ( -4.527 -2.614 0.000) 5.228 6.518 ( -6.541 -3.776 0.000) 7.552 6.630 ( -4.898 -2.828 0.000) 5.656 6.686 ( -1.944 -1.122 0.000) 2.244 6.778 ( 4.994 2.883 0.000) 5.766 6.869 ( -2.149 -1.241 0.000) 2.482 6.947 ( 4.053 2.340 0.000) 4.680 7.119 ( 0.807 0.466 0.000) 0.932 7.296 ( -4.349 -2.511 0.000) 5.022 7.343 ( -0.591 -0.341 0.000) 0.682 7.531 ( -2.875 -1.660 0.000) 3.320 7.559 ( -0.897 -0.518 0.000) 1.036 7.635 ( 1.913 1.104 0.000) 2.209 7.915 ( -4.841 -2.795 0.000) 5.589 8.004 ( 1.193 0.689 0.000) 1.377 8.021 ( 2.837 1.638 0.000) 3.276 8.169 ( 0.316 0.182 0.000) 0.364 8.237 ( 0.103 0.060 0.000) 0.119 8.448 ( -1.783 -1.030 0.000) 2.059 8.471 ( 3.253 1.878 0.000) 3.756 8.498 ( -1.235 -0.713 0.000) 1.426 8.513 ( 2.987 1.724 0.000) 3.449 8.586 ( 4.430 2.558 0.000) 5.115 8.632 ( 3.875 2.237 0.000) 4.475 8.649 ( 4.569 2.638 0.000) 5.276 9.082 ( 0.690 0.398 0.000) 0.797 9.309 ( -3.940 -2.275 0.000) 4.549 9.439 ( -3.233 -1.866 0.000) 3.733 9.579 ( -5.421 -3.130 0.000) 6.260 10.397 ( -3.532 -2.039 0.000) 4.078 10.671 ( 0.960 0.554 0.000) 1.108 10.671 ( 1.783 1.029 0.000) 2.059 12.216 ( 0.387 0.223 0.000) 0.447 12.222 ( 0.882 0.509 0.000) 1.019 12.725 ( -2.798 -1.616 0.000) 3.231 13.638 ( 1.476 0.852 0.000) 1.704 13.864 ( 0.417 0.241 0.000) 0.482 14.574 ( -3.954 -2.283 0.000) 4.566 15.095 ( 2.104 1.215 0.000) 2.430 15.321 ( -1.065 -0.615 0.000) 1.229 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 19.989 11.541 0.000) 23.081 1.256 ( 26.301 15.185 0.000) 30.369 2.092 ( 43.488 25.108 0.000) 50.215 2.917 ( -16.314 -9.419 0.000) 18.838 3.204 ( -9.036 -5.217 0.000) 10.434 3.338 ( -5.528 -3.192 0.000) 6.384 3.508 ( -4.291 -2.477 0.000) 4.955 3.515 ( 0.206 0.119 0.000) 0.238 3.751 ( -10.108 -5.836 0.000) 11.671 3.774 ( -3.114 -1.798 0.000) 3.596 3.832 ( 4.516 2.607 0.000) 5.214 3.870 ( -0.767 -0.443 0.000) 0.886 3.960 ( 5.007 2.891 0.000) 5.781 4.258 ( 6.885 3.975 0.000) 7.950 4.358 ( -0.488 -0.282 0.000) 0.563 4.434 ( 1.245 0.719 0.000) 1.438 4.523 ( -3.327 -1.921 0.000) 3.842 4.546 ( 4.643 2.681 0.000) 5.361 4.872 ( 8.541 4.931 0.000) 9.863 4.968 ( -4.744 -2.739 0.000) 5.478 5.053 ( -6.184 -3.570 0.000) 7.141 5.243 ( 1.091 0.630 0.000) 1.259 5.343 ( 16.356 9.443 0.000) 18.886 5.598 ( 9.825 5.673 0.000) 11.345 5.625 ( 2.455 1.417 0.000) 2.834 5.870 ( -1.485 -0.857 0.000) 1.715 6.163 ( -7.120 -4.111 0.000) 8.221 6.379 ( -5.319 -3.071 0.000) 6.142 6.545 ( -2.408 -1.390 0.000) 2.780 6.640 ( -1.608 -0.928 0.000) 1.857 6.749 ( -6.641 -3.834 0.000) 7.669 6.915 ( 4.337 2.504 0.000) 5.008 6.963 ( -2.518 -1.454 0.000) 2.908 7.087 ( -5.052 -2.917 0.000) 5.834 7.221 ( -0.172 -0.099 0.000) 0.199 7.357 ( -1.826 -1.054 0.000) 2.108 7.487 ( 2.778 1.604 0.000) 3.208 7.514 ( -2.299 -1.327 0.000) 2.655 7.692 ( 2.676 1.545 0.000) 3.090 7.831 ( -2.851 -1.646 0.000) 3.292 8.066 ( 4.653 2.687 0.000) 5.373 8.109 ( 4.229 2.442 0.000) 4.883 8.173 ( -0.119 -0.068 0.000) 0.137 8.239 ( 0.409 0.236 0.000) 0.473 8.418 ( -0.599 -0.346 0.000) 0.692 8.491 ( 0.380 0.219 0.000) 0.439 8.543 ( 3.156 1.822 0.000) 3.644 8.592 ( 3.935 2.272 0.000) 4.544 8.687 ( 1.877 1.084 0.000) 2.168 8.702 ( 5.872 3.390 0.000) 6.781 8.787 ( 6.529 3.770 0.000) 7.539 9.077 ( -2.696 -1.556 0.000) 3.113 9.192 ( -5.255 -3.034 0.000) 6.067 9.338 ( -5.820 -3.360 0.000) 6.721 9.411 ( -9.432 -5.446 0.000) 10.891 10.341 ( -0.949 -0.548 0.000) 1.096 10.665 ( -1.682 -0.971 0.000) 1.942 10.720 ( 2.406 1.389 0.000) 2.778 12.234 ( 1.377 0.795 0.000) 1.590 12.247 ( 1.250 0.722 0.000) 1.443 12.638 ( -4.943 -2.854 0.000) 5.707 13.681 ( 2.309 1.333 0.000) 2.666 13.878 ( 0.878 0.507 0.000) 1.014 14.467 ( -5.289 -3.054 0.000) 6.108 15.146 ( 2.285 1.320 0.000) 2.639 15.291 ( -1.616 -0.933 0.000) 1.866 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 16.692 9.637 0.000) 19.274 1.778 ( 20.070 11.588 0.000) 23.175 2.543 ( -16.029 -9.255 0.000) 18.509 2.843 ( 9.379 5.415 0.000) 10.830 3.069 ( 9.075 5.239 0.000) 10.479 3.218 ( -4.567 -2.637 0.000) 5.273 3.465 ( -0.560 -0.323 0.000) 0.647 3.556 ( 2.254 1.302 0.000) 2.603 3.564 ( -1.608 -0.928 0.000) 1.857 3.709 ( -1.396 -0.806 0.000) 1.612 3.819 ( -3.132 -1.808 0.000) 3.616 3.922 ( 2.761 1.594 0.000) 3.188 4.099 ( 5.480 3.164 0.000) 6.328 4.343 ( -5.029 -2.904 0.000) 5.807 4.374 ( 2.617 1.511 0.000) 3.022 4.425 ( -1.444 -0.834 0.000) 1.667 4.428 ( -1.693 -0.977 0.000) 1.955 4.704 ( 8.608 4.970 0.000) 9.940 4.870 ( -6.933 -4.003 0.000) 8.005 4.891 ( -1.760 -1.016 0.000) 2.032 5.118 ( 9.631 5.561 0.000) 11.121 5.277 ( 2.304 1.330 0.000) 2.661 5.517 ( -4.441 -2.564 0.000) 5.128 5.518 ( -8.368 -4.831 0.000) 9.662 5.814 ( -5.546 -3.202 0.000) 6.404 5.825 ( 11.948 6.898 0.000) 13.796 6.151 ( 8.169 4.716 0.000) 9.433 6.338 ( 1.594 0.920 0.000) 1.840 6.524 ( 0.283 0.164 0.000) 0.327 6.592 ( -5.712 -3.298 0.000) 6.595 6.633 ( 0.013 0.007 0.000) 0.015 6.864 ( -9.408 -5.432 0.000) 10.863 6.875 ( -9.744 -5.626 0.000) 11.252 6.937 ( -1.538 -0.888 0.000) 1.776 7.300 ( -1.532 -0.884 0.000) 1.769 7.351 ( 10.406 6.008 0.000) 12.016 7.483 ( -0.523 -0.302 0.000) 0.604 7.592 ( 3.999 2.309 0.000) 4.618 7.701 ( -2.813 -1.624 0.000) 3.248 7.804 ( 0.586 0.338 0.000) 0.677 8.161 ( 0.398 0.230 0.000) 0.459 8.164 ( -0.324 -0.187 0.000) 0.374 8.198 ( 5.956 3.439 0.000) 6.878 8.269 ( 1.898 1.096 0.000) 2.192 8.428 ( 1.585 0.915 0.000) 1.830 8.503 ( 0.223 0.129 0.000) 0.258 8.605 ( 2.460 1.420 0.000) 2.841 8.674 ( 3.334 1.925 0.000) 3.850 8.736 ( 3.192 1.843 0.000) 3.685 8.832 ( 3.659 2.113 0.000) 4.226 8.902 ( 3.108 1.795 0.000) 3.589 8.932 ( -5.751 -3.321 0.000) 6.641 9.141 ( -0.779 -0.450 0.000) 0.899 9.185 ( -10.151 -5.861 0.000) 11.722 9.193 ( -7.117 -4.109 0.000) 8.218 10.363 ( 2.675 1.544 0.000) 3.089 10.600 ( -3.970 -2.292 0.000) 4.584 10.767 ( 1.677 0.968 0.000) 1.937 12.272 ( 0.907 0.524 0.000) 1.048 12.281 ( 2.905 1.677 0.000) 3.354 12.519 ( -5.549 -3.204 0.000) 6.407 13.728 ( 1.682 0.971 0.000) 1.942 13.903 ( 1.227 0.708 0.000) 1.417 14.359 ( -4.078 -2.355 0.000) 4.709 15.190 ( 1.687 0.974 0.000) 1.948 15.255 ( -1.534 -0.885 0.000) 1.771 ======================= Grid point 4 (5/50) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( -0.000 -0.000 0.000) 0.000 2.040 ( -0.000 -0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.254 ( -0.000 -0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.726 ( -0.000 -0.000 0.000) 0.000 3.756 ( 0.000 0.000 0.000) 0.000 3.771 ( -0.000 -0.000 0.000) 0.000 4.006 ( -0.000 -0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 4.841 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 5.234 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.398 ( 0.000 0.000 0.000) 0.000 5.403 ( 0.000 0.000 0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 6.373 ( 0.000 0.000 0.000) 0.000 6.413 ( 0.000 0.000 0.000) 0.000 6.480 ( -0.000 -0.000 0.000) 0.000 6.522 ( 0.000 0.000 0.000) 0.000 6.620 ( 0.000 0.000 0.000) 0.000 6.635 ( 0.000 0.000 0.000) 0.000 6.794 ( 0.000 0.000 0.000) 0.000 6.911 ( 0.000 0.000 0.000) 0.000 7.286 ( 0.000 0.000 0.000) 0.000 7.479 ( 0.000 0.000 0.000) 0.000 7.577 ( 0.000 0.000 0.000) 0.000 7.579 ( -0.000 -0.000 0.000) 0.000 7.635 ( 0.000 0.000 0.000) 0.000 7.814 ( 0.000 0.000 0.000) 0.000 8.158 ( 0.000 0.000 0.000) 0.000 8.160 ( 0.000 0.000 0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.293 ( 0.000 0.000 0.000) 0.000 8.480 ( -0.000 -0.000 0.000) 0.000 8.481 ( 0.000 0.000 0.000) 0.000 8.643 ( 0.000 0.000 0.000) 0.000 8.741 ( 0.000 0.000 0.000) 0.000 8.746 ( -0.000 -0.000 0.000) 0.000 8.828 ( -0.000 -0.000 0.000) 0.000 8.886 ( 0.000 0.000 0.000) 0.000 9.012 ( -0.000 -0.000 0.000) 0.000 9.043 ( 0.000 0.000 0.000) 0.000 9.056 ( 0.000 0.000 0.000) 0.000 9.133 ( 0.000 0.000 0.000) 0.000 10.417 ( 0.000 0.000 0.000) 0.000 10.532 ( 0.000 0.000 0.000) 0.000 10.787 ( 0.000 0.000 0.000) 0.000 12.283 ( 0.000 0.000 0.000) 0.000 12.337 ( 0.000 0.000 0.000) 0.000 12.431 ( 0.000 0.000 0.000) 0.000 13.748 ( 0.000 0.000 0.000) 0.000 13.920 ( 0.000 0.000 0.000) 0.000 14.309 ( 0.000 0.000 0.000) 0.000 15.219 ( 0.000 0.000 0.000) 0.000 15.228 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/50) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 13.593 23.544 0.000) 27.186 1.097 ( 15.662 27.128 0.000) 31.325 1.804 ( 24.845 43.033 0.000) 49.690 3.090 ( -4.210 -7.291 0.000) 8.419 3.178 ( -7.997 -13.851 0.000) 15.994 3.372 ( -5.511 -9.545 0.000) 11.021 3.418 ( -0.651 -1.127 0.000) 1.301 3.645 ( -3.506 -6.073 0.000) 7.012 3.762 ( -4.640 -8.037 0.000) 9.281 3.768 ( 3.124 5.412 0.000) 6.249 3.851 ( 4.387 7.599 0.000) 8.774 3.915 ( -0.078 -0.136 0.000) 0.157 3.947 ( -1.077 -1.866 0.000) 2.154 4.216 ( 3.699 6.407 0.000) 7.398 4.310 ( -0.847 -1.467 0.000) 1.694 4.447 ( 1.966 3.405 0.000) 3.932 4.477 ( -2.574 -4.459 0.000) 5.148 4.542 ( -0.659 -1.142 0.000) 1.318 4.793 ( 1.548 2.680 0.000) 3.095 5.109 ( 5.163 8.943 0.000) 10.327 5.112 ( -1.041 -1.803 0.000) 2.082 5.241 ( -1.848 -3.201 0.000) 3.696 5.258 ( 6.108 10.579 0.000) 12.215 5.381 ( 4.392 7.607 0.000) 8.784 5.668 ( 6.635 11.492 0.000) 13.270 5.874 ( -2.537 -4.394 0.000) 5.073 6.215 ( -4.782 -8.283 0.000) 9.564 6.401 ( -3.944 -6.831 0.000) 7.888 6.540 ( -3.036 -5.258 0.000) 6.071 6.678 ( 0.234 0.406 0.000) 0.468 6.812 ( -1.785 -3.092 0.000) 3.571 6.816 ( 0.067 0.115 0.000) 0.133 7.050 ( 2.407 4.168 0.000) 4.813 7.134 ( 0.586 1.015 0.000) 1.172 7.212 ( -1.949 -3.376 0.000) 3.898 7.385 ( 2.398 4.153 0.000) 4.796 7.424 ( -4.439 -7.689 0.000) 8.879 7.567 ( 0.082 0.141 0.000) 0.163 7.664 ( 1.396 2.418 0.000) 2.792 7.785 ( -3.980 -6.893 0.000) 7.959 8.068 ( 1.723 2.984 0.000) 3.445 8.121 ( 4.555 7.890 0.000) 9.111 8.164 ( -0.156 -0.271 0.000) 0.313 8.251 ( 0.546 0.946 0.000) 1.092 8.401 ( -2.174 -3.765 0.000) 4.347 8.437 ( -1.193 -2.067 0.000) 2.387 8.547 ( 2.895 5.014 0.000) 5.790 8.616 ( 3.305 5.724 0.000) 6.609 8.625 ( 1.416 2.453 0.000) 2.833 8.690 ( 1.520 2.633 0.000) 3.040 8.750 ( 4.319 7.480 0.000) 8.637 9.087 ( -0.239 -0.414 0.000) 0.479 9.223 ( -3.876 -6.713 0.000) 7.751 9.368 ( -3.261 -5.648 0.000) 6.522 9.475 ( -4.149 -7.187 0.000) 8.298 10.347 ( -1.323 -2.291 0.000) 2.646 10.670 ( 0.412 0.713 0.000) 0.823 10.709 ( 0.503 0.871 0.000) 1.006 12.229 ( 0.591 1.023 0.000) 1.181 12.237 ( 0.691 1.197 0.000) 1.382 12.667 ( -2.549 -4.415 0.000) 5.098 13.669 ( 1.343 2.326 0.000) 2.686 13.873 ( 0.362 0.628 0.000) 0.725 14.497 ( -3.039 -5.264 0.000) 6.078 15.132 ( 1.357 2.350 0.000) 2.714 15.300 ( -0.894 -1.548 0.000) 1.787 ======================= Grid point 11 (7/50) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 11.377 24.606 0.000) 27.109 1.605 ( 17.485 19.721 0.000) 26.356 2.588 ( 26.516 22.794 0.000) 34.967 2.791 ( -17.981 -4.246 0.000) 18.476 2.992 ( -3.412 -12.456 0.000) 12.915 3.262 ( 3.532 -11.782 0.000) 12.300 3.403 ( -2.854 6.268 0.000) 6.887 3.532 ( -2.566 -4.607 0.000) 5.273 3.630 ( -1.624 -4.627 0.000) 4.904 3.756 ( -5.218 -1.646 0.000) 5.472 3.872 ( -3.501 -0.475 0.000) 3.533 3.955 ( -0.362 9.391 0.000) 9.398 4.056 ( 7.710 6.196 0.000) 9.891 4.293 ( 4.180 -3.017 0.000) 5.155 4.350 ( 0.090 2.056 0.000) 2.058 4.416 ( 1.594 -3.531 0.000) 3.874 4.477 ( -1.309 1.540 0.000) 2.021 4.540 ( 2.929 -3.263 0.000) 4.384 4.818 ( 2.490 -4.980 0.000) 5.568 5.074 ( -11.280 1.904 0.000) 11.440 5.142 ( 0.676 11.167 0.000) 11.188 5.240 ( 4.676 1.609 0.000) 4.945 5.481 ( 5.992 1.350 0.000) 6.142 5.608 ( 1.594 4.311 0.000) 4.596 5.721 ( 2.629 2.700 0.000) 3.769 5.798 ( -1.137 -7.609 0.000) 7.694 6.113 ( 1.235 2.188 0.000) 2.513 6.303 ( -0.210 -4.167 0.000) 4.173 6.456 ( -0.448 -5.665 0.000) 5.683 6.634 ( -3.689 -4.285 0.000) 5.655 6.714 ( -6.013 -4.232 0.000) 7.353 6.852 ( -0.489 5.343 0.000) 5.365 7.071 ( -10.721 0.139 0.000) 10.722 7.105 ( 5.460 0.143 0.000) 5.462 7.173 ( -5.332 4.986 0.000) 7.300 7.331 ( 1.348 -2.121 0.000) 2.513 7.512 ( 7.310 1.963 0.000) 7.569 7.547 ( -2.311 3.036 0.000) 3.815 7.714 ( 1.908 -5.648 0.000) 5.962 7.739 ( 3.343 3.129 0.000) 4.579 8.108 ( 1.009 0.637 0.000) 1.193 8.158 ( -0.011 -0.987 0.000) 0.987 8.222 ( -1.131 4.771 0.000) 4.903 8.263 ( 0.184 0.791 0.000) 0.812 8.370 ( 4.500 -4.946 0.000) 6.687 8.426 ( 1.878 -1.384 0.000) 2.332 8.619 ( -0.555 5.121 0.000) 5.151 8.701 ( 4.493 1.982 0.000) 4.910 8.715 ( 1.679 6.082 0.000) 6.310 8.750 ( 4.241 2.314 0.000) 4.832 8.888 ( 3.360 5.391 0.000) 6.352 9.014 ( -7.163 -4.433 0.000) 8.424 9.097 ( -0.817 -7.510 0.000) 7.554 9.231 ( -5.366 -6.651 0.000) 8.546 9.328 ( -7.076 -3.204 0.000) 7.768 10.339 ( 1.502 0.911 0.000) 1.756 10.656 ( -3.639 0.251 0.000) 3.648 10.726 ( 2.563 -1.341 0.000) 2.892 12.259 ( 1.596 1.721 0.000) 2.347 12.264 ( 1.031 1.139 0.000) 1.536 12.564 ( -4.254 -4.672 0.000) 6.319 13.720 ( 1.631 2.627 0.000) 3.092 13.888 ( 0.865 0.330 0.000) 0.926 14.391 ( -3.644 -4.586 0.000) 5.858 15.175 ( 1.438 1.554 0.000) 2.118 15.267 ( -1.207 -1.425 0.000) 1.867 ======================= Grid point 12 (8/50) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 2.764 21.197 0.000) 21.376 2.002 ( 10.285 11.219 0.000) 15.220 2.435 ( -13.891 -3.761 0.000) 14.391 2.802 ( -6.331 -3.625 0.000) 7.295 3.068 ( 13.885 -2.417 0.000) 14.094 3.194 ( -0.790 -7.731 0.000) 7.771 3.451 ( -1.499 -1.487 0.000) 2.111 3.523 ( 6.374 3.890 0.000) 7.467 3.604 ( -1.121 -2.601 0.000) 2.832 3.729 ( 0.403 0.453 0.000) 0.606 3.892 ( 7.678 11.260 0.000) 13.629 3.998 ( -2.903 5.956 0.000) 6.625 4.199 ( 1.010 6.290 0.000) 6.370 4.234 ( -11.698 -4.907 0.000) 12.685 4.345 ( 4.343 -3.736 0.000) 5.728 4.428 ( 0.976 -1.036 0.000) 1.423 4.447 ( -2.841 1.778 0.000) 3.352 4.572 ( 6.053 -8.360 0.000) 10.321 4.806 ( 2.979 -5.158 0.000) 5.956 4.944 ( -4.443 0.347 0.000) 4.456 5.293 ( 2.494 7.024 0.000) 7.453 5.330 ( 2.338 3.824 0.000) 4.482 5.411 ( -4.075 -5.736 0.000) 7.036 5.478 ( -7.211 2.875 0.000) 7.763 5.687 ( -2.256 -7.669 0.000) 7.994 5.969 ( 6.279 8.254 0.000) 10.371 6.258 ( 8.442 3.597 0.000) 9.177 6.305 ( 4.169 -3.575 0.000) 5.492 6.455 ( 6.722 -3.360 0.000) 7.515 6.538 ( -2.256 -2.308 0.000) 3.227 6.551 ( -4.117 -9.172 0.000) 10.053 6.739 ( -13.555 -4.081 0.000) 14.156 6.988 ( -4.946 16.029 0.000) 16.774 7.095 ( -11.649 8.684 0.000) 14.530 7.186 ( 4.345 -4.296 0.000) 6.110 7.436 ( 9.480 0.185 0.000) 9.482 7.553 ( -1.316 5.026 0.000) 5.195 7.615 ( -1.585 3.707 0.000) 4.032 7.709 ( 5.345 -6.423 0.000) 8.356 7.773 ( -4.350 4.542 0.000) 6.289 8.135 ( 3.035 -3.027 0.000) 4.286 8.154 ( 1.964 -1.904 0.000) 2.735 8.207 ( 1.032 -4.913 0.000) 5.020 8.278 ( 0.181 1.058 0.000) 1.074 8.413 ( 3.493 -2.216 0.000) 4.137 8.454 ( 2.131 -1.593 0.000) 2.661 8.651 ( 0.667 2.696 0.000) 2.778 8.759 ( -0.294 1.539 0.000) 1.567 8.786 ( 0.858 1.552 0.000) 1.773 8.822 ( -4.661 -0.618 0.000) 4.702 8.871 ( 5.212 0.888 0.000) 5.287 8.958 ( -0.297 -1.112 0.000) 1.151 9.028 ( -1.387 -4.097 0.000) 4.326 9.122 ( -1.199 -0.044 0.000) 1.199 9.194 ( -6.757 0.103 0.000) 6.757 10.402 ( 2.874 2.735 0.000) 3.967 10.575 ( -4.854 -0.270 0.000) 4.862 10.753 ( 2.464 -2.568 0.000) 3.559 12.284 ( 0.276 0.720 0.000) 0.771 12.318 ( 2.791 1.987 0.000) 3.427 12.452 ( -3.764 -3.493 0.000) 5.135 13.760 ( 0.043 2.341 0.000) 2.341 13.905 ( 1.170 -0.651 0.000) 1.339 14.309 ( -1.448 -2.590 0.000) 2.967 15.208 ( 1.174 0.771 0.000) 1.405 15.236 ( -1.065 -0.957 0.000) 1.431 ======================= Grid point 19 (9/50) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 12.977 22.477 0.000) 25.954 1.960 ( 9.506 16.465 0.000) 19.012 2.585 ( -8.572 -14.847 0.000) 17.144 2.818 ( 0.386 0.669 0.000) 0.773 2.993 ( 5.036 8.722 0.000) 10.071 3.031 ( -5.663 -9.809 0.000) 11.326 3.452 ( -0.851 -1.474 0.000) 1.702 3.571 ( -0.089 -0.154 0.000) 0.177 3.574 ( 1.173 2.032 0.000) 2.346 3.724 ( -0.244 -0.422 0.000) 0.487 3.876 ( 3.478 6.024 0.000) 6.956 4.111 ( 1.395 2.416 0.000) 2.790 4.151 ( 3.601 6.237 0.000) 7.201 4.261 ( -0.049 -0.084 0.000) 0.097 4.313 ( -0.884 -1.530 0.000) 1.767 4.432 ( -1.676 -2.903 0.000) 3.352 4.488 ( 1.194 2.068 0.000) 2.388 4.493 ( -0.406 -0.704 0.000) 0.813 4.741 ( -1.405 -2.433 0.000) 2.810 4.997 ( -3.613 -6.258 0.000) 7.226 5.292 ( -0.948 -1.642 0.000) 1.896 5.352 ( 5.268 9.125 0.000) 10.536 5.376 ( -6.096 -10.559 0.000) 12.193 5.591 ( 2.486 4.305 0.000) 4.971 5.661 ( -3.797 -6.576 0.000) 7.593 5.939 ( 7.817 13.539 0.000) 15.633 6.235 ( 4.625 8.011 0.000) 9.250 6.242 ( -0.806 -1.396 0.000) 1.611 6.366 ( -1.967 -3.406 0.000) 3.933 6.532 ( -5.909 -10.235 0.000) 11.818 6.548 ( -2.134 -3.696 0.000) 4.267 6.876 ( -6.780 -11.744 0.000) 13.561 7.044 ( 2.034 3.523 0.000) 4.068 7.221 ( 2.055 3.560 0.000) 4.111 7.246 ( 6.472 11.209 0.000) 12.944 7.443 ( 3.966 6.869 0.000) 7.932 7.452 ( -2.820 -4.884 0.000) 5.640 7.573 ( 2.214 3.835 0.000) 4.429 7.769 ( 2.082 3.605 0.000) 4.163 7.770 ( 0.576 0.998 0.000) 1.152 8.081 ( -1.924 -3.333 0.000) 3.848 8.136 ( -2.011 -3.483 0.000) 4.022 8.146 ( -2.391 -4.142 0.000) 4.783 8.317 ( 1.247 2.160 0.000) 2.495 8.345 ( 0.834 1.444 0.000) 1.667 8.420 ( -0.160 -0.277 0.000) 0.319 8.684 ( 0.603 1.044 0.000) 1.206 8.750 ( 1.614 2.795 0.000) 3.227 8.778 ( 1.936 3.353 0.000) 3.871 8.835 ( 0.685 1.187 0.000) 1.371 8.856 ( -4.696 -8.134 0.000) 9.393 8.977 ( 0.687 1.190 0.000) 1.374 9.006 ( -0.032 -0.056 0.000) 0.064 9.130 ( -1.433 -2.481 0.000) 2.865 9.260 ( -2.506 -4.340 0.000) 5.012 10.389 ( 2.429 4.206 0.000) 4.857 10.662 ( -1.666 -2.886 0.000) 3.332 10.672 ( -0.554 -0.960 0.000) 1.109 12.287 ( 0.661 1.144 0.000) 1.321 12.300 ( 1.514 2.622 0.000) 3.027 12.469 ( -2.911 -5.042 0.000) 5.821 13.776 ( 1.712 2.966 0.000) 3.425 13.887 ( -0.274 -0.475 0.000) 0.549 14.308 ( -2.061 -3.569 0.000) 4.121 15.201 ( 0.646 1.120 0.000) 1.293 15.241 ( -0.716 -1.240 0.000) 1.431 ======================= Grid point 20 (10/50) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( -8.636 14.957 0.000) 17.271 2.190 ( -3.553 6.154 0.000) 7.106 2.338 ( 2.533 -4.388 0.000) 5.067 2.819 ( -1.881 3.259 0.000) 3.763 2.906 ( 6.054 -10.485 0.000) 12.108 3.101 ( 1.128 -1.955 0.000) 2.257 3.456 ( -1.033 1.789 0.000) 2.065 3.538 ( 2.012 -3.485 0.000) 4.024 3.586 ( -1.906 3.301 0.000) 3.812 3.688 ( 2.149 -3.722 0.000) 4.298 4.047 ( -0.537 0.930 0.000) 1.074 4.119 ( -4.205 7.284 0.000) 8.411 4.258 ( -1.890 3.273 0.000) 3.779 4.276 ( 1.046 -1.812 0.000) 2.093 4.287 ( -0.433 0.751 0.000) 0.867 4.323 ( 2.415 -4.184 0.000) 4.831 4.485 ( -0.938 1.625 0.000) 1.876 4.527 ( -0.532 0.921 0.000) 1.064 4.733 ( 1.135 -1.967 0.000) 2.271 4.925 ( -0.820 1.420 0.000) 1.639 5.122 ( 7.128 -12.345 0.000) 14.255 5.392 ( -1.810 3.134 0.000) 3.619 5.482 ( 0.972 -1.684 0.000) 1.945 5.545 ( -1.617 2.801 0.000) 3.235 5.639 ( -2.211 3.830 0.000) 4.423 6.117 ( -3.338 5.782 0.000) 6.676 6.218 ( 1.003 -1.737 0.000) 2.006 6.305 ( -0.569 0.986 0.000) 1.138 6.376 ( 3.416 -5.917 0.000) 6.833 6.402 ( 2.787 -4.827 0.000) 5.574 6.544 ( -1.647 2.853 0.000) 3.295 6.684 ( 1.810 -3.135 0.000) 3.620 7.070 ( 0.727 -1.259 0.000) 1.454 7.286 ( -3.519 6.095 0.000) 7.038 7.298 ( -5.531 9.581 0.000) 11.063 7.461 ( -2.204 3.818 0.000) 4.408 7.576 ( 2.631 -4.557 0.000) 5.262 7.658 ( -2.559 4.433 0.000) 5.119 7.662 ( -1.054 1.826 0.000) 2.108 7.821 ( 2.652 -4.594 0.000) 5.304 8.036 ( 1.598 -2.768 0.000) 3.197 8.081 ( 2.615 -4.530 0.000) 5.231 8.132 ( 0.241 -0.417 0.000) 0.481 8.329 ( -1.718 2.975 0.000) 3.435 8.374 ( 1.393 -2.412 0.000) 2.785 8.413 ( 1.349 -2.337 0.000) 2.698 8.695 ( -0.779 1.349 0.000) 1.557 8.739 ( 0.101 -0.175 0.000) 0.202 8.773 ( 1.540 -2.668 0.000) 3.081 8.802 ( 0.017 -0.030 0.000) 0.034 8.874 ( 0.157 -0.271 0.000) 0.313 8.952 ( 2.004 -3.472 0.000) 4.009 9.038 ( -3.934 6.814 0.000) 7.868 9.161 ( 1.085 -1.879 0.000) 2.169 9.170 ( -0.486 0.841 0.000) 0.971 10.456 ( -1.180 2.043 0.000) 2.359 10.595 ( -1.523 2.637 0.000) 3.046 10.678 ( 2.714 -4.700 0.000) 5.427 12.299 ( -0.412 0.714 0.000) 0.824 12.348 ( -0.530 0.918 0.000) 1.060 12.397 ( 1.101 -1.907 0.000) 2.202 13.812 ( -1.607 2.783 0.000) 3.214 13.877 ( 1.214 -2.102 0.000) 2.428 14.271 ( 0.640 -1.109 0.000) 1.280 15.216 ( -0.053 0.092 0.000) 0.107 15.224 ( 0.139 -0.240 0.000) 0.277 ======================= Grid point 73 (11/50) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 0.000 0.000 29.636) 29.636 0.574 ( 0.000 0.000 29.636) 29.636 1.131 ( -0.000 0.000 58.533) 58.533 3.296 ( 0.000 -0.000 0.882) 0.882 3.360 ( 0.000 0.000 -3.863) 3.863 3.360 ( -0.000 0.000 -3.863) 3.863 3.721 ( 0.000 -0.000 -1.407) 1.407 3.721 ( 0.000 0.000 -1.407) 1.407 3.727 ( 0.000 0.000 -3.495) 3.495 3.776 ( 0.000 0.000 -4.516) 4.516 3.776 ( 0.000 -0.000 -4.516) 4.516 3.814 ( 0.000 0.000 -0.291) 0.291 3.937 ( 0.000 0.000 -2.590) 2.590 3.937 ( 0.000 0.000 -2.590) 2.590 4.465 ( -0.000 0.000 0.653) 0.653 4.465 ( -0.000 0.000 0.653) 0.653 4.614 ( -0.000 0.000 5.731) 5.731 4.614 ( 0.000 0.000 5.731) 5.731 4.709 ( -0.000 0.000 9.688) 9.688 4.725 ( 0.000 -0.000 -2.243) 2.243 5.138 ( 0.000 0.000 1.075) 1.075 5.197 ( 0.000 0.000 -5.169) 5.169 5.197 ( -0.000 0.000 -5.169) 5.169 5.267 ( -0.000 -0.000 2.011) 2.011 5.267 ( 0.000 0.000 2.011) 2.011 6.149 ( 0.000 0.000 -2.555) 2.555 6.306 ( -0.000 -0.000 -5.212) 5.212 6.306 ( 0.000 -0.000 -5.212) 5.212 6.640 ( -0.000 0.000 -4.538) 4.538 6.691 ( 0.000 0.000 -2.262) 2.262 6.691 ( 0.000 0.000 -2.262) 2.262 6.797 ( 0.000 0.000 -9.738) 9.738 6.805 ( 0.000 0.000 -6.351) 6.351 7.006 ( 0.000 0.000 -9.149) 9.149 7.006 ( -0.000 -0.000 -9.149) 9.149 7.413 ( 0.000 -0.000 4.322) 4.322 7.413 ( 0.000 0.000 4.322) 4.322 7.423 ( 0.000 -0.000 -10.308) 10.308 7.423 ( 0.000 -0.000 -10.308) 10.308 8.108 ( 0.000 -0.000 8.406) 8.406 8.108 ( 0.000 0.000 8.406) 8.406 8.121 ( 0.000 0.000 -2.849) 2.849 8.121 ( -0.000 0.000 -2.849) 2.849 8.207 ( 0.000 0.000 -4.172) 4.172 8.217 ( 0.000 -0.000 8.694) 8.694 8.561 ( 0.000 0.000 2.933) 2.933 8.561 ( -0.000 0.000 2.933) 2.933 8.572 ( 0.000 -0.000 0.526) 0.526 8.598 ( -0.000 -0.000 0.631) 0.631 8.606 ( 0.000 0.000 11.141) 11.141 8.606 ( 0.000 -0.000 11.141) 11.141 8.886 ( -0.000 0.000 -12.450) 12.450 9.645 ( 0.000 -0.000 0.768) 0.768 9.645 ( 0.000 0.000 0.768) 0.768 9.676 ( 0.000 0.000 15.189) 15.189 10.615 ( 0.000 0.000 -3.590) 3.590 10.615 ( 0.000 0.000 -3.590) 3.590 11.064 ( 0.000 -0.000 -3.181) 3.181 12.235 ( 0.000 0.000 2.355) 2.355 12.235 ( 0.000 0.000 2.355) 2.355 12.741 ( 0.000 0.000 -1.581) 1.581 12.741 ( 0.000 0.000 -1.581) 1.581 13.645 ( 0.000 -0.000 2.579) 2.579 14.762 ( 0.000 0.000 -6.200) 6.200 15.372 ( 0.000 -0.000 3.849) 3.849 15.705 ( 0.000 0.000 2.565) 2.565 ======================= Grid point 74 (12/50) ======================= q-point: ( 0.12 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 12.980 7.494 23.221) 27.638 0.828 ( 20.722 11.964 18.913) 30.500 1.562 ( 32.198 18.590 41.359) 55.614 3.210 ( -7.250 -4.186 1.769) 8.556 3.330 ( -3.444 -1.988 -3.468) 5.276 3.383 ( -1.903 -1.099 -5.096) 5.550 3.529 ( -6.646 -3.837 -4.850) 9.079 3.629 ( -6.207 -3.583 -0.417) 7.179 3.744 ( -0.250 -0.144 -1.072) 1.110 3.761 ( 2.808 1.621 -1.704) 3.662 3.851 ( 0.480 0.277 -1.772) 1.856 3.860 ( 1.393 0.804 -4.117) 4.420 3.948 ( -0.093 -0.054 0.852) 0.859 4.059 ( 7.078 4.086 -3.224) 8.785 4.393 ( -1.580 -0.912 0.277) 1.846 4.432 ( -8.086 -4.669 0.840) 9.375 4.542 ( -3.187 -1.840 -2.314) 4.347 4.582 ( -1.723 -0.995 4.943) 5.328 4.673 ( 3.857 2.227 -2.371) 5.045 4.902 ( 12.056 6.961 2.885) 14.217 5.142 ( -3.149 -1.818 -2.082) 4.190 5.202 ( -3.820 -2.205 2.362) 5.004 5.243 ( 1.853 1.070 2.314) 3.152 5.340 ( 10.923 6.307 -2.623) 12.883 5.404 ( 12.777 7.377 -0.757) 14.773 6.040 ( -5.372 -3.101 4.343) 7.572 6.278 ( -2.967 -1.713 -3.569) 4.947 6.410 ( -0.315 -0.182 -8.501) 8.509 6.610 ( -4.872 -2.813 -2.513) 6.161 6.647 ( -2.348 -1.356 -4.406) 5.173 6.720 ( 2.946 1.701 -5.757) 6.687 6.799 ( 1.275 0.736 -6.102) 6.277 6.890 ( 4.038 2.331 -6.012) 7.608 7.028 ( 2.127 1.228 -7.975) 8.344 7.182 ( 8.478 4.895 -16.182) 18.913 7.341 ( -4.028 -2.325 -4.195) 6.263 7.395 ( 0.793 0.458 -5.246) 5.326 7.441 ( 0.185 0.107 -2.603) 2.612 7.463 ( 1.307 0.755 -5.285) 5.497 8.005 ( -5.097 -2.943 5.373) 7.969 8.060 ( -2.184 -1.261 4.017) 4.743 8.069 ( -1.825 -1.054 1.825) 2.788 8.156 ( 1.806 1.043 2.759) 3.458 8.200 ( -0.673 -0.388 -4.966) 5.026 8.406 ( 9.615 5.551 0.826) 11.133 8.460 ( -5.216 -3.011 0.902) 6.090 8.561 ( 1.834 1.059 2.056) 2.952 8.589 ( 1.121 0.647 4.803) 4.975 8.653 ( 3.961 2.287 2.094) 5.030 8.672 ( 3.183 1.838 7.804) 8.626 8.697 ( 5.241 3.026 7.042) 9.285 8.911 ( 2.002 1.156 -9.689) 9.961 9.457 ( -12.367 -7.140 5.841) 15.428 9.585 ( -5.290 -3.054 0.972) 6.185 9.644 ( -2.824 -1.630 15.086) 15.434 10.602 ( -4.189 -2.419 0.898) 4.920 10.637 ( 1.787 1.032 -3.590) 4.141 10.735 ( -10.022 -5.786 11.913) 16.608 12.238 ( 0.288 0.166 2.245) 2.270 12.249 ( 1.204 0.695 2.715) 3.050 12.712 ( -2.648 -1.529 -1.410) 3.367 13.247 ( 23.652 13.655 -28.000) 39.114 13.655 ( 0.896 0.517 1.902) 2.165 14.665 ( -7.976 -4.605 -3.443) 9.832 15.361 ( -0.958 -0.553 3.969) 4.121 15.449 ( -11.463 -6.618 18.320) 22.602 ======================= Grid point 75 (13/50) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( 16.930 9.774 15.971) 25.243 1.350 ( 24.634 14.222 9.877) 30.111 2.336 ( 34.971 20.191 23.278) 46.610 2.927 ( -16.815 -9.708 0.740) 19.430 3.202 ( -7.489 -4.324 -0.487) 8.661 3.305 ( -3.218 -1.858 -3.478) 5.090 3.495 ( -4.990 -2.881 -1.371) 5.923 3.496 ( 0.865 0.499 -1.983) 2.221 3.745 ( -7.338 -4.237 -1.087) 8.543 3.763 ( -3.303 -1.907 -5.396) 6.609 3.823 ( 2.454 1.417 -0.510) 2.879 3.823 ( -2.721 -1.571 1.241) 3.379 3.994 ( 5.909 3.412 2.400) 7.233 4.206 ( 6.202 3.581 -5.005) 8.737 4.332 ( -2.075 -1.198 -2.734) 3.636 4.407 ( 0.553 0.319 -2.305) 2.392 4.460 ( -1.248 -0.721 -4.184) 4.425 4.592 ( 3.628 2.094 3.589) 5.516 4.847 ( 9.247 5.339 -2.285) 10.919 4.995 ( -3.143 -1.815 2.633) 4.484 5.032 ( -6.298 -3.636 -2.089) 7.567 5.277 ( 1.418 0.819 3.532) 3.893 5.309 ( 13.309 7.684 -3.035) 15.665 5.593 ( 9.491 5.480 0.037) 10.959 5.635 ( 4.599 2.655 0.386) 5.324 5.921 ( -4.679 -2.702 3.559) 6.470 6.184 ( -3.676 -2.122 1.400) 4.469 6.357 ( -2.781 -1.605 -2.521) 4.082 6.516 ( -3.368 -1.944 -3.644) 5.329 6.603 ( -1.345 -0.777 -5.067) 5.299 6.667 ( -5.257 -3.035 -5.936) 8.490 6.907 ( 5.832 3.367 -0.972) 6.804 6.910 ( -1.925 -1.112 -4.881) 5.363 7.055 ( -1.805 -1.042 -3.434) 4.017 7.231 ( -0.772 -0.446 -1.235) 1.523 7.249 ( -4.427 -2.556 -9.636) 10.908 7.423 ( 1.082 0.624 -7.349) 7.455 7.482 ( 4.279 2.470 -0.021) 4.941 7.536 ( 4.939 2.852 -10.856) 12.263 7.886 ( -4.883 -2.819 3.666) 6.725 8.045 ( -0.076 -0.044 -1.943) 1.945 8.080 ( 2.419 1.397 -1.504) 3.173 8.190 ( 0.406 0.235 -5.437) 5.458 8.197 ( 1.545 0.892 3.874) 4.265 8.369 ( -2.157 -1.245 -2.845) 3.781 8.557 ( 3.530 2.038 1.013) 4.200 8.620 ( 1.675 0.967 6.589) 6.867 8.627 ( 3.400 1.963 2.338) 4.569 8.723 ( 2.195 1.267 3.590) 4.395 8.744 ( 4.212 2.432 0.937) 4.953 8.832 ( 6.349 3.666 5.553) 9.197 8.942 ( -0.442 -0.255 -5.070) 5.095 9.213 ( -8.835 -5.101 3.882) 10.916 9.423 ( -9.081 -5.243 1.740) 10.630 9.557 ( -4.861 -2.807 14.962) 15.980 10.464 ( -4.389 -2.534 8.822) 10.174 10.670 ( -1.436 -0.829 1.365) 2.148 10.685 ( 2.389 1.379 -3.621) 4.553 12.252 ( 1.180 0.681 1.915) 2.350 12.283 ( 1.722 0.994 3.670) 4.174 12.629 ( -4.659 -2.690 -0.915) 5.457 13.592 ( 9.134 5.273 -20.059) 22.663 13.687 ( 2.363 1.364 -0.835) 2.854 14.472 ( -8.561 -4.943 -2.902) 10.303 15.314 ( -2.343 -1.353 12.916) 13.196 15.336 ( -1.321 -0.763 5.093) 5.317 ======================= Grid point 76 (14/50) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 15.507 8.953 12.125) 21.625 1.861 ( 20.628 11.910 8.168) 25.181 2.551 ( -15.969 -9.220 0.599) 18.450 2.835 ( -0.923 -0.533 -0.197) 1.084 3.170 ( 12.157 7.019 9.290) 16.833 3.234 ( -3.006 -1.736 1.371) 3.732 3.427 ( -1.255 -0.724 -4.030) 4.283 3.535 ( 2.141 1.236 -2.934) 3.837 3.581 ( -3.210 -1.853 1.313) 3.932 3.680 ( -2.699 -1.558 -3.505) 4.691 3.763 ( -2.799 -1.616 -3.364) 4.665 3.891 ( 3.395 1.960 -2.016) 4.408 4.131 ( 5.172 2.986 2.770) 6.583 4.283 ( -2.898 -1.673 -2.198) 4.003 4.324 ( 3.827 2.210 -6.590) 7.934 4.384 ( -1.831 -1.057 -3.751) 4.306 4.486 ( 2.539 1.466 3.685) 4.709 4.739 ( 8.574 4.950 3.169) 10.395 4.856 ( -6.992 -4.037 -2.069) 8.335 4.939 ( -1.437 -0.829 4.582) 4.873 5.075 ( 8.693 5.019 -2.867) 10.439 5.301 ( 0.293 0.169 2.559) 2.581 5.520 ( -1.100 -0.635 -0.787) 1.494 5.564 ( -7.341 -4.238 4.193) 9.457 5.704 ( 6.339 3.660 -7.698) 10.622 5.829 ( -5.125 -2.959 0.990) 6.000 6.254 ( 9.911 5.722 6.578) 13.200 6.344 ( 1.708 0.986 -0.418) 2.016 6.461 ( -1.335 -0.771 -6.762) 6.936 6.503 ( -6.024 -3.478 -7.760) 10.421 6.642 ( 1.986 1.147 0.701) 2.398 6.827 ( -5.808 -3.353 -0.747) 6.748 6.916 ( -9.186 -5.303 1.300) 10.686 6.958 ( -1.470 -0.849 1.878) 2.531 7.181 ( -1.384 -0.799 -10.698) 10.816 7.306 ( 7.812 4.510 -4.989) 10.308 7.452 ( 1.669 0.963 -2.882) 3.467 7.580 ( 3.263 1.884 -1.131) 3.934 7.612 ( 0.892 0.515 -7.611) 7.681 7.804 ( -2.375 -1.371 -0.808) 2.859 8.072 ( 2.285 1.319 -5.787) 6.360 8.107 ( 0.036 0.021 -4.610) 4.610 8.191 ( -1.958 -1.130 0.466) 2.308 8.240 ( 3.433 1.982 -2.840) 4.876 8.403 ( 4.465 2.578 -1.899) 5.494 8.575 ( -0.782 -0.452 -2.237) 2.413 8.661 ( 2.022 1.167 8.336) 8.656 8.696 ( 1.846 1.066 0.014) 2.131 8.764 ( 2.082 1.202 3.412) 4.174 8.831 ( 1.731 0.999 -4.221) 4.671 8.852 ( -5.158 -2.978 -1.849) 6.237 8.936 ( 1.980 1.143 3.313) 4.025 9.128 ( 0.962 0.556 7.331) 7.415 9.212 ( -8.786 -5.073 4.235) 10.994 9.441 ( -5.265 -3.040 14.512) 15.734 10.425 ( 0.285 0.164 5.345) 5.355 10.622 ( -2.708 -1.563 2.706) 4.135 10.732 ( 1.651 0.953 -3.693) 4.156 12.294 ( 2.605 1.504 1.360) 3.301 12.317 ( 1.248 0.720 4.671) 4.889 12.517 ( -5.177 -2.989 -0.165) 5.980 13.680 ( 1.166 0.673 -6.086) 6.233 13.785 ( 4.828 2.787 -8.674) 10.311 14.308 ( -5.903 -3.408 -5.586) 8.812 15.290 ( -0.397 -0.229 8.089) 8.102 15.311 ( -0.783 -0.452 6.380) 6.444 ======================= Grid point 77 (15/50) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( -0.000 -0.000 11.326) 11.326 2.144 ( -0.000 -0.000 10.468) 10.468 2.330 ( 0.000 0.000 0.400) 0.400 2.714 ( 0.000 0.000 -5.176) 5.176 3.196 ( 0.000 0.000 3.299) 3.299 3.306 ( 0.000 0.000 4.836) 4.836 3.402 ( 0.000 0.000 -3.339) 3.339 3.559 ( 0.000 0.000 -4.371) 4.371 3.632 ( -0.000 -0.000 -8.148) 8.148 3.666 ( 0.000 0.000 -3.375) 3.375 3.717 ( 0.000 0.000 -3.852) 3.852 3.995 ( -0.000 -0.000 -1.112) 1.112 4.189 ( 0.000 0.000 7.454) 7.454 4.191 ( 0.000 0.000 2.604) 2.604 4.359 ( 0.000 0.000 -3.994) 3.994 4.372 ( 0.000 0.000 -7.461) 7.461 4.527 ( 0.000 0.000 10.272) 10.272 4.757 ( 0.000 0.000 -2.323) 2.323 4.885 ( 0.000 0.000 4.185) 4.185 4.910 ( -0.000 -0.000 3.768) 3.768 5.220 ( -0.000 -0.000 -0.286) 0.286 5.248 ( 0.000 0.000 -4.623) 4.623 5.429 ( 0.000 0.000 2.242) 2.242 5.485 ( 0.000 0.000 5.239) 5.239 5.744 ( 0.000 0.000 2.383) 2.383 5.821 ( 0.000 0.000 -11.038) 11.038 6.382 ( 0.000 0.000 0.514) 0.514 6.385 ( 0.000 0.000 -8.824) 8.824 6.422 ( 0.000 0.000 -9.029) 9.029 6.574 ( -0.000 -0.000 12.620) 12.620 6.607 ( 0.000 0.000 -2.947) 2.947 6.675 ( 0.000 0.000 3.147) 3.147 6.815 ( 0.000 0.000 2.201) 2.201 6.924 ( 0.000 0.000 1.307) 1.307 7.169 ( 0.000 0.000 -10.744) 10.744 7.425 ( 0.000 0.000 -6.933) 6.933 7.508 ( 0.000 0.000 -5.346) 5.346 7.573 ( 0.000 0.000 -0.367) 0.367 7.613 ( 0.000 0.000 -1.912) 1.912 7.783 ( 0.000 0.000 -3.906) 3.906 8.105 ( 0.000 0.000 -4.600) 4.600 8.120 ( 0.000 0.000 -7.411) 7.411 8.147 ( 0.000 0.000 -1.222) 1.222 8.288 ( 0.000 0.000 -0.446) 0.446 8.471 ( 0.000 0.000 -0.880) 0.880 8.562 ( 0.000 0.000 -5.720) 5.720 8.679 ( 0.000 0.000 -6.924) 6.924 8.690 ( 0.000 0.000 10.893) 10.893 8.809 ( 0.000 0.000 5.497) 5.497 8.835 ( -0.000 -0.000 0.843) 0.843 8.847 ( 0.000 0.000 -6.928) 6.928 8.890 ( 0.000 0.000 0.297) 0.297 9.116 ( 0.000 0.000 8.007) 8.007 9.167 ( 0.000 0.000 10.109) 10.109 9.365 ( 0.000 0.000 14.021) 14.021 10.440 ( 0.000 0.000 2.486) 2.486 10.581 ( 0.000 0.000 4.879) 4.879 10.751 ( 0.000 0.000 -3.733) 3.733 12.332 ( 0.000 0.000 5.100) 5.100 12.344 ( 0.000 0.000 0.745) 0.745 12.437 ( 0.000 0.000 0.539) 0.539 13.692 ( 0.000 0.000 -5.452) 5.452 13.845 ( 0.000 0.000 -6.802) 6.802 14.236 ( 0.000 0.000 -7.376) 7.376 15.286 ( 0.000 0.000 5.669) 5.669 15.303 ( 0.000 0.000 7.834) 7.834 ======================= Grid point 83 (16/50) ======================= q-point: ( 0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 11.158 19.326 16.785) 27.923 1.192 ( 13.836 23.965 10.738) 29.682 2.111 ( 19.887 34.445 28.481) 48.919 3.115 ( -4.275 -7.404 2.501) 8.908 3.169 ( -7.963 -13.792 -1.280) 15.977 3.323 ( -4.389 -7.601 -4.803) 10.005 3.373 ( -0.546 -0.946 -5.170) 5.284 3.655 ( -3.074 -5.325 0.764) 6.196 3.760 ( 2.644 4.579 -0.893) 5.362 3.776 ( -4.313 -7.470 1.343) 8.730 3.804 ( -0.069 -0.119 -6.992) 6.993 3.860 ( 3.790 6.564 0.798) 7.621 3.992 ( -0.156 -0.271 1.117) 1.160 4.154 ( 3.652 6.325 -4.848) 8.766 4.322 ( -0.620 -1.074 0.031) 1.241 4.427 ( -2.596 -4.497 -5.139) 7.306 4.475 ( 0.866 1.500 2.859) 3.343 4.519 ( -2.181 -3.778 -0.982) 4.472 4.755 ( 2.888 5.003 -2.355) 6.238 5.091 ( 5.589 9.680 -2.429) 11.438 5.139 ( -1.159 -2.007 2.984) 3.778 5.217 ( -0.909 -1.575 -2.541) 3.125 5.275 ( 3.505 6.071 2.326) 7.386 5.394 ( 5.211 9.026 1.415) 10.518 5.658 ( 6.723 11.644 -0.705) 13.464 5.944 ( -3.704 -6.415 4.272) 8.551 6.224 ( -2.956 -5.120 0.150) 5.914 6.360 ( -2.364 -4.095 -3.943) 6.157 6.537 ( -2.275 -3.940 -0.807) 4.621 6.611 ( -0.905 -1.568 -7.451) 7.668 6.740 ( -1.380 -2.390 -6.810) 7.348 6.768 ( 0.401 0.695 -3.403) 3.497 7.022 ( 3.945 6.833 -4.216) 8.946 7.067 ( 1.582 2.740 -5.338) 6.205 7.178 ( -2.765 -4.789 -5.904) 8.089 7.345 ( -2.020 -3.499 -6.637) 7.770 7.390 ( 1.823 3.158 -1.649) 4.002 7.479 ( 0.982 1.701 -5.408) 5.753 7.483 ( 3.082 5.339 -10.357) 12.053 7.857 ( -5.330 -9.232 5.915) 12.191 8.061 ( 1.424 2.467 -1.432) 3.188 8.107 ( -0.733 -1.270 -3.531) 3.824 8.173 ( 2.539 4.398 5.528) 7.507 8.193 ( -0.261 -0.451 -6.234) 6.256 8.414 ( -1.485 -2.571 -1.237) 3.217 8.499 ( -0.975 -1.689 6.320) 6.614 8.563 ( 4.627 8.015 2.226) 9.518 8.659 ( 0.648 1.123 1.429) 1.929 8.675 ( 1.355 2.348 2.960) 4.014 8.764 ( 3.587 6.212 0.648) 7.202 8.778 ( 2.801 4.852 8.649) 10.305 8.942 ( 0.837 1.450 -5.517) 5.765 9.271 ( -6.121 -10.601 4.178) 12.934 9.459 ( -5.147 -8.916 2.476) 10.588 9.603 ( -1.864 -3.228 14.005) 14.493 10.494 ( -3.779 -6.546 9.329) 12.007 10.648 ( 0.724 1.254 -2.232) 2.660 10.699 ( 0.082 0.143 0.289) 0.333 12.249 ( 0.497 0.862 1.985) 2.221 12.270 ( 0.951 1.647 3.420) 3.913 12.656 ( -2.403 -4.162 -1.072) 4.924 13.530 ( 7.204 12.477 -23.668) 27.709 13.674 ( 0.807 1.399 0.652) 1.742 14.523 ( -5.178 -8.969 -2.486) 10.651 15.333 ( -2.191 -3.794 15.287) 15.903 15.342 ( -0.763 -1.321 4.217) 4.485 ======================= Grid point 84 (17/50) ======================= q-point: ( 0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 10.341 22.064 11.788) 27.069 1.672 ( 18.145 18.288 7.044) 26.708 2.728 ( 16.887 16.278 12.451) 26.555 2.790 ( -17.508 -4.735 -0.191) 18.138 3.015 ( -0.363 -11.706 3.247) 12.153 3.248 ( 4.355 -9.789 -1.902) 10.882 3.382 ( -0.777 5.783 -2.907) 6.519 3.537 ( -3.294 -4.867 0.583) 5.906 3.628 ( -3.920 -5.077 0.269) 6.420 3.740 ( -3.489 -0.744 -2.007) 4.093 3.826 ( -2.679 2.231 -3.294) 4.796 3.937 ( -3.250 7.381 -1.838) 8.272 4.068 ( 8.346 3.654 0.518) 9.126 4.263 ( 3.781 0.606 -3.556) 5.225 4.311 ( -1.737 1.889 -2.843) 3.830 4.400 ( 1.894 -1.928 -1.245) 2.975 4.453 ( -0.232 0.458 -2.307) 2.363 4.541 ( 5.941 -4.115 1.036) 7.301 4.823 ( 3.841 -4.261 -0.570) 5.765 5.081 ( -9.686 5.774 0.235) 11.279 5.145 ( -1.786 9.629 1.312) 9.880 5.258 ( 5.248 0.157 1.621) 5.495 5.466 ( 9.116 4.622 -2.747) 10.583 5.598 ( 4.777 5.678 -0.645) 7.448 5.694 ( -5.784 -4.585 0.085) 7.381 5.822 ( -2.241 -7.711 2.004) 8.276 6.185 ( 3.417 3.911 4.932) 7.162 6.290 ( -0.004 -4.654 -2.015) 5.072 6.474 ( -0.895 -3.248 0.932) 3.495 6.561 ( -2.913 -3.112 -6.652) 7.900 6.682 ( -5.839 3.637 -4.047) 7.982 6.817 ( 3.249 -1.867 -2.692) 4.614 7.000 ( -4.416 -5.767 -6.243) 9.578 7.091 ( -3.145 -0.072 -3.295) 4.556 7.143 ( -2.448 9.577 -0.853) 9.922 7.298 ( 0.962 -0.643 -3.682) 3.860 7.465 ( 3.288 3.117 -6.205) 7.683 7.517 ( 0.443 4.680 -2.241) 5.207 7.625 ( 5.307 4.344 -7.478) 10.147 7.730 ( 1.871 -8.629 0.920) 8.877 8.059 ( -2.097 -0.729 -3.973) 4.552 8.107 ( 1.671 -1.141 -2.917) 3.550 8.168 ( -1.402 0.206 -5.412) 5.594 8.289 ( 2.247 5.255 2.779) 6.355 8.358 ( -1.105 0.895 -3.397) 3.682 8.506 ( 4.551 -5.370 5.943) 9.213 8.646 ( -0.761 3.619 2.649) 4.549 8.704 ( 1.564 1.294 0.991) 2.259 8.728 ( 3.907 1.390 1.452) 4.394 8.836 ( 0.206 4.189 0.224) 4.200 8.873 ( 0.840 -1.295 -1.066) 1.876 8.941 ( -1.363 0.955 0.250) 1.683 9.116 ( -1.463 -3.640 6.061) 7.220 9.278 ( -6.018 -7.580 3.959) 10.457 9.518 ( -5.107 -2.148 14.326) 15.360 10.417 ( -0.494 -1.757 6.202) 6.465 10.658 ( -1.922 0.222 0.464) 1.990 10.703 ( 1.562 -0.478 -2.043) 2.616 12.275 ( 1.437 1.544 1.593) 2.643 12.306 ( 1.314 1.480 4.357) 4.786 12.560 ( -3.996 -4.376 -0.448) 5.943 13.685 ( 0.831 3.909 -8.258) 9.175 13.727 ( 4.997 2.836 -8.316) 10.108 14.357 ( -5.387 -6.521 -4.533) 9.596 15.296 ( -0.591 -0.529 10.266) 10.297 15.316 ( -0.747 -1.149 5.103) 5.284 ======================= Grid point 85 (18/50) ======================= q-point: ( 0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 3.336 19.105 9.426) 21.564 2.085 ( 12.520 10.835 8.053) 18.412 2.443 ( -14.369 -3.854 0.870) 14.902 2.764 ( -7.595 -2.780 -3.967) 9.008 3.121 ( 10.236 -3.777 4.803) 11.922 3.215 ( 2.096 -9.453 2.229) 9.936 3.436 ( 0.727 0.006 -2.965) 3.053 3.502 ( 1.160 1.782 -0.541) 2.194 3.554 ( -0.837 -3.540 -5.345) 6.465 3.695 ( -2.138 0.711 -1.766) 2.863 3.843 ( -1.763 7.990 -5.906) 10.091 3.984 ( 3.215 7.568 0.752) 8.257 4.206 ( 2.505 3.415 0.537) 4.269 4.244 ( -3.968 -0.494 2.018) 4.479 4.347 ( 2.217 -0.010 -4.271) 4.813 4.378 ( -1.457 -0.097 -4.147) 4.397 4.498 ( 2.334 0.225 5.401) 5.888 4.585 ( 6.093 -9.774 1.264) 11.587 4.837 ( 4.990 -2.204 1.847) 5.759 4.974 ( -7.380 -0.299 4.385) 8.590 5.263 ( 1.774 9.379 -2.184) 9.792 5.323 ( 0.929 3.511 0.083) 3.632 5.433 ( -5.171 -7.051 2.676) 9.144 5.521 ( -5.924 0.723 3.365) 6.851 5.702 ( 0.767 -6.055 0.397) 6.116 5.823 ( 4.079 6.484 -9.664) 12.331 6.241 ( 2.315 -7.226 -4.441) 8.792 6.370 ( 7.157 2.707 0.404) 7.663 6.465 ( 2.163 1.221 0.291) 2.501 6.523 ( 2.134 1.416 2.817) 3.808 6.590 ( -4.373 -2.468 1.804) 5.335 6.729 ( -8.850 -7.980 1.159) 11.973 6.919 ( -0.470 1.667 -8.583) 8.756 7.037 ( -8.087 9.033 -2.508) 12.381 7.173 ( -2.728 4.329 -2.263) 5.594 7.381 ( 6.590 0.413 -6.599) 9.336 7.515 ( -1.327 4.980 -3.207) 6.070 7.588 ( 0.960 3.927 -2.319) 4.660 7.677 ( 4.737 -5.697 -3.424) 8.162 7.735 ( -3.379 4.247 -3.669) 6.551 8.039 ( 2.624 -3.977 -5.568) 7.329 8.114 ( 1.942 -1.777 -3.513) 4.390 8.147 ( -0.061 -3.092 -3.664) 4.794 8.289 ( -2.006 2.208 -0.075) 2.984 8.447 ( 4.125 1.766 0.061) 4.488 8.526 ( 3.015 -3.351 0.939) 4.604 8.658 ( 0.700 0.611 3.357) 3.483 8.718 ( -3.210 -1.422 -3.042) 4.646 8.766 ( 1.085 -1.366 -1.056) 2.039 8.807 ( 1.377 -1.119 -0.534) 1.853 8.845 ( 0.543 -0.941 -2.470) 2.699 8.917 ( -2.650 -3.857 -0.863) 4.759 9.127 ( -0.872 2.417 11.408) 11.694 9.200 ( 0.449 3.545 8.106) 8.859 9.408 ( -5.088 -1.180 14.295) 15.219 10.427 ( 1.417 0.298 2.063) 2.521 10.607 ( -2.921 0.109 3.536) 4.588 10.727 ( 1.850 -1.557 -2.522) 3.494 12.322 ( 1.642 1.129 2.076) 2.877 12.339 ( 1.280 1.575 3.981) 4.469 12.455 ( -3.472 -3.259 0.316) 4.773 13.709 ( -0.682 2.204 -5.236) 5.722 13.821 ( 3.068 0.724 -7.381) 8.026 14.239 ( -2.288 -3.444 -7.091) 8.208 15.288 ( -0.230 -0.065 6.416) 6.420 15.301 ( -0.061 -0.579 7.193) 7.216 ======================= Grid point 92 (19/50) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 12.059 20.886 8.114) 25.446 2.007 ( 9.173 15.888 4.987) 19.012 2.596 ( -8.187 -14.180 1.364) 16.431 2.866 ( -1.072 -1.856 -2.798) 3.525 2.967 ( 3.024 5.238 4.856) 7.756 3.068 ( -4.218 -7.306 2.787) 8.885 3.436 ( -1.763 -3.054 -0.961) 3.655 3.502 ( 0.633 1.097 -6.904) 7.019 3.580 ( -0.103 -0.179 1.055) 1.075 3.718 ( -1.365 -2.365 -0.986) 2.903 3.887 ( 3.634 6.294 -0.494) 7.284 4.043 ( 1.659 2.874 -3.199) 4.609 4.145 ( 3.671 6.359 -1.672) 7.530 4.260 ( -0.124 -0.216 -0.363) 0.440 4.343 ( -0.456 -0.789 1.752) 1.975 4.396 ( 0.177 0.306 -3.689) 3.705 4.481 ( 1.324 2.294 -0.970) 2.821 4.482 ( -0.666 -1.154 0.213) 1.350 4.771 ( 0.168 0.291 1.088) 1.139 5.066 ( -2.597 -4.498 7.637) 9.236 5.277 ( -1.069 -1.851 -0.831) 2.293 5.336 ( 4.716 8.168 -0.824) 9.468 5.414 ( -6.174 -10.695 3.054) 12.721 5.608 ( 3.356 5.814 0.864) 6.768 5.665 ( -4.350 -7.535 0.859) 8.743 5.811 ( 5.937 10.284 -8.654) 14.694 6.186 ( -3.254 -5.636 -5.082) 8.257 6.326 ( 5.003 8.665 2.621) 10.343 6.428 ( -0.373 -0.645 5.557) 5.606 6.517 ( -0.710 -1.230 -0.075) 1.422 6.621 ( -3.631 -6.289 7.517) 10.452 6.787 ( -6.632 -11.487 -8.389) 15.695 6.898 ( 1.806 3.128 -12.106) 12.633 7.187 ( 0.986 1.707 -3.537) 4.049 7.245 ( 5.103 8.839 -1.780) 10.361 7.411 ( 4.231 7.328 -3.370) 9.108 7.437 ( -2.557 -4.428 -3.756) 6.344 7.551 ( 0.978 1.694 -1.130) 2.259 7.693 ( 1.874 3.246 -6.317) 7.345 7.748 ( 3.541 6.133 -2.109) 7.390 8.024 ( -1.635 -2.832 -5.241) 6.177 8.047 ( -2.277 -3.945 -2.536) 5.214 8.132 ( -2.071 -3.588 -4.127) 5.848 8.346 ( 0.581 1.007 -0.532) 1.278 8.419 ( 1.797 3.113 0.332) 3.610 8.442 ( -0.063 -0.110 6.692) 6.693 8.693 ( -0.213 -0.368 -2.308) 2.347 8.708 ( 0.971 1.682 -0.291) 1.964 8.756 ( 0.478 0.827 0.649) 1.155 8.788 ( -3.868 -6.699 -4.348) 8.874 8.835 ( -1.404 -2.431 -0.504) 2.852 8.915 ( -2.331 -4.037 -3.030) 5.560 9.158 ( 3.976 6.886 13.391) 15.574 9.206 ( 0.034 0.058 6.781) 6.781 9.456 ( -2.570 -4.452 14.532) 15.415 10.413 ( 0.736 1.275 1.516) 2.113 10.663 ( -1.088 -1.884 0.673) 2.277 10.674 ( -0.140 -0.243 0.267) 0.387 12.312 ( 1.387 2.403 1.191) 3.020 12.335 ( 0.793 1.373 4.967) 5.214 12.471 ( -2.724 -4.717 0.204) 5.451 13.740 ( 1.107 1.918 -3.403) 4.060 13.782 ( 1.481 2.565 -9.562) 10.010 14.242 ( -2.850 -4.937 -6.820) 8.889 15.291 ( -0.064 -0.111 8.247) 8.248 15.297 ( -0.436 -0.754 5.468) 5.537 ======================= Grid point 93 (20/50) ======================= q-point: ( 0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( -8.177 14.164 5.982) 17.415 2.256 ( -1.876 3.249 6.711) 7.689 2.339 ( 2.056 -3.561 0.584) 4.153 2.833 ( -4.906 8.498 -3.237) 10.332 2.985 ( 5.251 -9.095 7.472) 12.889 3.034 ( 4.608 -7.981 -2.216) 9.478 3.419 ( -0.209 0.362 -3.347) 3.373 3.479 ( 1.994 -3.453 -5.729) 6.980 3.584 ( -2.758 4.776 0.333) 5.525 3.680 ( 1.353 -2.343 -0.284) 2.721 3.934 ( -0.937 1.623 -8.360) 8.568 4.143 ( -4.147 7.182 1.014) 8.355 4.235 ( -0.917 1.589 -0.934) 2.059 4.270 ( 0.081 -0.140 -2.003) 2.010 4.320 ( 1.961 -3.397 1.334) 4.143 4.330 ( 1.916 -3.319 0.346) 3.848 4.491 ( -0.159 0.275 -2.709) 2.728 4.508 ( -0.153 0.265 0.876) 0.928 4.884 ( -1.816 3.146 13.514) 13.993 4.921 ( -1.304 2.258 0.074) 2.608 5.157 ( 7.646 -13.243 4.294) 15.883 5.379 ( -2.084 3.609 -1.049) 4.297 5.460 ( 0.510 -0.884 -1.757) 2.032 5.541 ( -0.878 1.520 0.509) 1.827 5.675 ( -1.813 3.140 3.316) 4.913 5.949 ( -3.264 5.654 -11.367) 13.108 6.103 ( 3.475 -6.019 -7.924) 10.540 6.419 ( -2.030 3.516 1.334) 4.273 6.476 ( -0.387 0.670 0.139) 0.786 6.522 ( 0.827 -1.432 10.688) 10.816 6.540 ( 2.141 -3.708 11.355) 12.136 6.606 ( 2.697 -4.672 -7.680) 9.385 6.919 ( -0.807 1.398 -13.175) 13.273 7.242 ( -1.573 2.724 -5.131) 6.019 7.266 ( -4.295 7.440 -3.368) 9.227 7.405 ( -1.470 2.547 -7.718) 8.259 7.541 ( 2.260 -3.914 -3.661) 5.817 7.637 ( -3.411 5.908 -1.454) 6.975 7.644 ( -0.935 1.620 -1.863) 2.640 7.824 ( 0.695 -1.204 -0.108) 1.394 7.964 ( 0.090 -0.155 -4.080) 4.084 8.035 ( 2.973 -5.150 -3.642) 6.973 8.080 ( 1.261 -2.185 -4.236) 4.930 8.345 ( -1.605 2.781 -1.560) 3.570 8.444 ( 0.655 -1.134 4.266) 4.463 8.467 ( 1.879 -3.254 5.104) 6.338 8.672 ( 0.122 -0.211 -6.244) 6.249 8.690 ( 0.415 -0.719 -5.457) 5.520 8.731 ( -0.717 1.241 1.075) 1.792 8.803 ( -0.007 0.013 -2.223) 2.223 8.819 ( 2.040 -3.534 1.519) 4.354 8.829 ( 1.266 -2.192 -2.925) 3.868 9.211 ( -2.115 3.664 8.192) 9.220 9.275 ( -1.957 3.389 12.752) 13.339 9.377 ( 1.191 -2.064 14.881) 15.071 10.437 ( -0.275 0.476 -2.198) 2.265 10.626 ( -1.074 1.860 3.224) 3.873 10.680 ( 1.692 -2.931 0.434) 3.412 12.344 ( -0.761 1.317 3.323) 3.655 12.362 ( -0.202 0.350 2.822) 2.851 12.403 ( 1.067 -1.848 0.585) 2.212 13.758 ( -1.548 2.682 -5.148) 6.008 13.811 ( 0.932 -1.615 -6.137) 6.414 14.190 ( 0.813 -1.408 -8.213) 8.372 15.288 ( -0.047 0.082 6.141) 6.142 15.292 ( 0.204 -0.353 7.080) 7.092 ======================= Grid point 146 (21/50) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -0.000 0.000 27.265) 27.265 1.118 ( -0.000 0.000 27.265) 27.265 2.205 ( 0.000 -0.000 53.655) 53.655 3.188 ( 0.000 0.000 -14.339) 14.339 3.188 ( 0.000 0.000 -14.339) 14.339 3.321 ( 0.000 0.000 1.732) 1.732 3.648 ( 0.000 0.000 -4.534) 4.534 3.664 ( 0.000 -0.000 -6.618) 6.618 3.664 ( -0.000 0.000 -6.618) 6.618 3.696 ( 0.000 -0.000 -1.094) 1.094 3.696 ( 0.000 -0.000 -1.094) 1.094 3.814 ( 0.000 -0.000 0.424) 0.424 3.953 ( -0.000 0.000 4.588) 4.588 3.953 ( 0.000 0.000 4.588) 4.588 4.490 ( 0.000 0.000 1.958) 1.958 4.490 ( -0.000 0.000 1.958) 1.958 4.680 ( 0.000 0.000 -1.991) 1.991 4.710 ( 0.000 -0.000 3.620) 3.620 4.710 ( 0.000 0.000 3.620) 3.620 4.957 ( -0.000 0.000 15.803) 15.803 5.059 ( -0.000 -0.000 -9.054) 9.054 5.059 ( -0.000 0.000 -9.054) 9.054 5.160 ( 0.000 -0.000 0.898) 0.898 5.334 ( 0.000 -0.000 5.144) 5.144 5.334 ( 0.000 -0.000 5.144) 5.144 6.018 ( 0.000 -0.000 -10.729) 10.729 6.160 ( 0.000 0.000 -9.894) 9.894 6.160 ( 0.000 -0.000 -9.894) 9.894 6.546 ( 0.000 -0.000 -16.012) 16.012 6.610 ( -0.000 -0.000 -6.115) 6.115 6.610 ( 0.000 0.000 -6.115) 6.115 6.620 ( 0.000 0.000 3.019) 3.019 6.631 ( 0.000 0.000 -11.835) 11.835 6.816 ( 0.000 -0.000 -9.784) 9.784 6.816 ( -0.000 0.000 -9.784) 9.784 7.274 ( -0.000 0.000 -4.162) 4.162 7.274 ( 0.000 -0.000 -4.162) 4.162 7.498 ( 0.000 -0.000 3.750) 3.750 7.498 ( 0.000 0.000 3.750) 3.750 7.999 ( -0.000 0.000 -18.026) 18.026 8.091 ( 0.000 0.000 -0.051) 0.051 8.091 ( 0.000 0.000 -0.051) 0.051 8.237 ( -0.000 0.000 4.577) 4.577 8.237 ( 0.000 -0.000 4.577) 4.577 8.412 ( 0.000 0.000 10.794) 10.794 8.586 ( -0.000 0.000 0.878) 0.878 8.612 ( 0.000 0.000 0.787) 0.787 8.645 ( 0.000 -0.000 5.574) 5.574 8.645 ( 0.000 0.000 5.574) 5.574 8.748 ( 0.000 0.000 -1.433) 1.433 8.809 ( 0.000 0.000 8.782) 8.782 8.809 ( 0.000 0.000 8.782) 8.782 9.686 ( 0.000 -0.000 4.087) 4.087 9.686 ( 0.000 0.000 4.087) 4.087 9.963 ( -0.000 -0.000 14.412) 14.412 10.518 ( 0.000 0.000 -6.491) 6.491 10.518 ( 0.000 -0.000 -6.491) 6.491 10.974 ( -0.000 -0.000 -6.200) 6.200 12.296 ( 0.000 0.000 3.915) 3.915 12.296 ( 0.000 0.000 3.915) 3.915 12.698 ( 0.000 0.000 -2.912) 2.912 12.698 ( 0.000 0.000 -2.912) 2.912 13.722 ( 0.000 0.000 5.517) 5.517 14.610 ( -0.000 0.000 -9.346) 9.346 15.469 ( -0.000 0.000 6.048) 6.048 15.756 ( 0.000 0.000 2.339) 2.339 ======================= Grid point 147 (22/50) ======================= q-point: ( 0.12 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 7.926 4.576 25.164) 26.777 1.255 ( 12.063 6.965 23.943) 27.700 2.423 ( 17.815 10.286 46.005) 50.394 3.182 ( -0.629 -0.363 -12.186) 12.208 3.186 ( -0.504 -0.291 -11.988) 12.002 3.266 ( -9.163 -5.290 -0.103) 10.581 3.430 ( -4.662 -2.691 -5.034) 7.370 3.608 ( -4.717 -2.724 -2.450) 5.973 3.711 ( 0.181 0.105 -2.182) 2.192 3.715 ( 0.213 0.123 -2.297) 2.310 3.803 ( 1.321 0.763 -0.406) 1.579 3.836 ( 6.123 3.535 -1.109) 7.156 3.987 ( 1.606 0.927 3.788) 4.218 4.028 ( 4.478 2.585 0.752) 5.225 4.407 ( -8.689 -5.016 -2.721) 10.395 4.407 ( -4.726 -2.728 1.160) 5.578 4.538 ( -9.226 -5.327 1.616) 10.776 4.655 ( -2.941 -1.698 2.101) 3.993 4.678 ( 3.947 2.279 1.963) 4.962 4.971 ( 3.869 2.234 2.396) 5.070 5.054 ( -2.396 -1.383 -6.850) 7.388 5.253 ( 0.962 0.555 2.830) 3.040 5.311 ( 4.757 2.746 3.082) 6.299 5.330 ( 10.660 6.155 3.828) 12.891 5.404 ( 10.149 5.860 1.737) 11.847 5.971 ( -1.739 -1.004 -9.773) 9.977 6.167 ( 0.334 0.193 -8.065) 8.074 6.292 ( 4.900 2.829 -5.972) 8.226 6.479 ( -3.483 -2.011 -12.967) 13.576 6.521 ( -5.349 -3.088 -6.572) 9.019 6.620 ( -0.779 -0.450 -5.495) 5.568 6.677 ( 6.158 3.555 -3.661) 7.998 6.731 ( 5.521 3.188 -9.996) 11.856 6.858 ( 3.413 1.971 -9.492) 10.277 6.912 ( 7.668 4.427 -11.053) 14.162 7.227 ( -4.028 -2.325 -3.540) 5.845 7.280 ( 0.916 0.529 -3.840) 3.983 7.477 ( -1.240 -0.716 2.797) 3.142 7.492 ( -1.043 -0.602 3.528) 3.728 7.982 ( -1.914 -1.105 -17.034) 17.176 8.059 ( -2.247 -1.297 -0.565) 2.655 8.063 ( -1.339 -0.773 1.419) 2.099 8.177 ( -5.291 -3.055 6.177) 8.688 8.243 ( 0.539 0.311 3.185) 3.245 8.494 ( 5.597 3.232 6.702) 9.311 8.496 ( -6.901 -3.985 3.187) 8.583 8.563 ( -1.569 -0.906 -0.375) 1.850 8.634 ( 3.220 1.859 1.396) 3.971 8.707 ( 3.347 1.932 3.495) 5.210 8.773 ( -0.294 -0.170 3.975) 3.989 8.867 ( 4.173 2.409 7.665) 9.054 8.887 ( 4.575 2.641 3.812) 6.515 9.560 ( -9.738 -5.623 6.638) 13.058 9.636 ( -4.294 -2.479 5.063) 7.086 9.920 ( -3.630 -2.096 13.121) 13.774 10.539 ( 1.723 0.995 -6.580) 6.874 10.542 ( 1.303 0.752 -4.616) 4.855 10.863 ( -7.190 -4.151 0.964) 8.359 12.296 ( 0.035 0.020 3.742) 3.742 12.320 ( 2.081 1.201 4.582) 5.173 12.673 ( -2.243 -1.295 -2.621) 3.685 12.909 ( 15.352 8.864 -11.031) 20.879 13.715 ( -0.609 -0.352 4.478) 4.533 14.536 ( -6.384 -3.686 -8.790) 11.472 15.461 ( -0.742 -0.429 6.141) 6.200 15.667 ( -6.282 -3.627 6.659) 9.847 ======================= Grid point 148 (23/50) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 12.606 7.278 20.898) 25.468 1.612 ( 19.255 11.117 16.771) 27.850 2.849 ( 15.537 8.971 26.180) 31.738 2.930 ( -17.027 -9.831 -0.722) 19.674 3.169 ( 0.756 0.436 -2.969) 3.095 3.191 ( 0.630 0.364 -9.362) 9.391 3.429 ( 1.226 0.708 -4.779) 4.984 3.474 ( -6.066 -3.502 0.525) 7.024 3.676 ( -2.989 -1.726 -1.434) 3.738 3.704 ( -2.960 -1.709 -2.776) 4.403 3.821 ( 0.049 0.028 0.088) 0.105 3.870 ( -4.735 -2.734 2.298) 5.931 4.048 ( 6.412 3.702 3.437) 8.162 4.095 ( 2.244 1.295 -5.723) 6.282 4.277 ( -1.783 -1.030 -2.182) 3.000 4.355 ( -1.480 -0.855 -2.962) 3.419 4.426 ( 0.665 0.384 0.743) 1.068 4.647 ( 3.469 2.003 1.915) 4.439 4.800 ( 4.219 2.436 -2.706) 5.573 4.984 ( -1.800 -1.039 -2.308) 3.106 5.041 ( 0.748 0.432 0.826) 1.195 5.272 ( 5.624 3.247 0.562) 6.518 5.357 ( 1.192 0.688 4.120) 4.344 5.613 ( 9.276 5.356 1.876) 10.874 5.631 ( 6.565 3.790 -0.590) 7.603 5.938 ( -2.016 -1.164 -2.218) 3.216 6.182 ( 2.294 1.324 -2.161) 3.418 6.293 ( -2.633 -1.520 -4.034) 5.052 6.389 ( -6.261 -3.615 -8.931) 11.491 6.437 ( -1.173 -0.677 -9.830) 9.923 6.590 ( -0.559 -0.323 -3.780) 3.835 6.820 ( 2.445 1.412 -4.321) 5.162 6.854 ( 8.259 4.768 -5.298) 10.910 6.923 ( 0.614 0.354 -9.801) 9.827 7.088 ( 6.645 3.837 -10.468) 12.979 7.123 ( -4.550 -2.627 -1.873) 5.577 7.311 ( 1.312 0.757 -3.235) 3.572 7.466 ( 0.265 0.153 2.078) 2.100 7.484 ( 2.369 1.368 -0.087) 2.737 7.881 ( -7.183 -4.147 -9.478) 12.595 8.012 ( -1.719 -0.992 -1.281) 2.362 8.033 ( -1.651 -0.953 -2.553) 3.186 8.116 ( 1.595 0.921 1.842) 2.604 8.267 ( 1.219 0.704 -0.895) 1.668 8.346 ( -5.557 -3.208 3.932) 7.526 8.530 ( -0.101 -0.059 -3.929) 3.930 8.647 ( 3.751 2.166 1.923) 4.739 8.693 ( 2.130 1.230 2.253) 3.335 8.784 ( 2.359 1.362 3.643) 4.549 8.785 ( 3.215 1.856 2.889) 4.704 8.915 ( -2.601 -1.502 -0.757) 3.098 8.958 ( 3.389 1.957 4.735) 6.143 9.356 ( -6.650 -3.839 10.593) 13.083 9.514 ( -6.176 -3.566 8.653) 11.213 9.814 ( -5.821 -3.361 11.036) 12.921 10.545 ( -0.994 -0.574 0.691) 1.340 10.585 ( 2.260 1.305 -6.809) 7.292 10.747 ( -2.976 -1.718 4.916) 5.997 12.302 ( 0.663 0.383 3.207) 3.297 12.380 ( 3.107 1.794 6.335) 7.281 12.604 ( -3.895 -2.249 -1.779) 4.836 13.242 ( 13.496 7.792 -15.351) 21.875 13.697 ( -0.901 -0.520 1.602) 1.910 14.355 ( -9.306 -5.373 -8.385) 13.630 15.441 ( -0.925 -0.534 6.473) 6.560 15.546 ( -4.136 -2.388 9.440) 10.579 ======================= Grid point 149 (24/50) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 13.460 7.771 17.300) 23.256 2.058 ( 20.293 11.716 11.818) 26.244 2.561 ( -15.640 -9.030 0.713) 18.074 2.860 ( -10.297 -5.945 3.287) 12.336 3.221 ( 2.156 1.245 -5.403) 5.949 3.274 ( 2.032 1.173 -4.576) 5.142 3.405 ( -0.004 -0.002 6.672) 6.672 3.421 ( -2.711 -1.565 -7.722) 8.332 3.598 ( -3.802 -2.195 0.331) 4.402 3.620 ( -0.737 -0.425 -0.421) 0.949 3.749 ( -5.015 -2.896 1.213) 5.917 3.882 ( 5.745 3.317 1.098) 6.724 4.154 ( 2.584 1.492 -9.996) 10.431 4.188 ( 5.049 2.915 2.900) 6.511 4.283 ( 1.681 0.971 1.801) 2.648 4.307 ( -2.227 -1.286 -3.710) 4.514 4.542 ( 7.818 4.514 2.169) 9.284 4.773 ( -4.088 -2.360 -6.064) 7.685 4.802 ( 9.295 5.366 3.013) 11.147 5.033 ( -0.790 -0.456 4.236) 4.333 5.067 ( 7.225 4.171 2.659) 8.756 5.367 ( -0.970 -0.560 3.671) 3.838 5.433 ( 5.410 3.123 -6.169) 8.780 5.651 ( -3.898 -2.251 4.362) 6.268 5.666 ( -1.496 -0.864 2.388) 2.947 5.850 ( -5.177 -2.989 1.946) 6.287 6.246 ( -5.284 -3.051 -11.702) 13.197 6.257 ( -1.038 -0.599 -8.203) 8.290 6.332 ( 8.816 5.090 -2.553) 10.495 6.385 ( -2.289 -1.322 -4.177) 4.943 6.647 ( 4.882 2.819 -0.839) 5.699 6.843 ( -2.072 -1.196 1.251) 2.700 6.882 ( -0.871 -0.503 -4.923) 5.025 6.976 ( 1.020 0.589 -2.015) 2.334 7.035 ( -3.754 -2.167 -1.049) 4.460 7.174 ( 2.923 1.688 -7.228) 7.977 7.361 ( 3.844 2.219 -5.265) 6.886 7.521 ( 3.099 1.789 -1.451) 3.861 7.550 ( 2.368 1.367 -2.060) 3.424 7.726 ( -5.823 -3.362 -8.370) 10.736 7.999 ( 0.842 0.486 -2.331) 2.526 8.017 ( 0.140 0.081 -4.143) 4.146 8.188 ( -5.252 -3.032 -1.709) 6.300 8.194 ( 4.471 2.581 -1.009) 5.260 8.378 ( 4.997 2.885 0.283) 5.777 8.503 ( -2.246 -1.297 -5.159) 5.774 8.632 ( -5.462 -3.153 -4.866) 7.966 8.734 ( 1.640 0.947 0.943) 2.116 8.798 ( -1.386 -0.800 0.867) 1.821 8.837 ( 1.626 0.939 3.138) 3.657 8.893 ( 2.450 1.414 4.522) 5.334 8.977 ( -2.174 -1.255 0.395) 2.541 9.306 ( 1.474 0.851 9.765) 9.912 9.403 ( -3.115 -1.799 14.877) 15.305 9.675 ( -6.305 -3.640 9.168) 11.707 10.522 ( -0.692 -0.400 4.786) 4.852 10.629 ( 1.534 0.886 -7.061) 7.280 10.708 ( -1.079 -0.623 5.601) 5.738 12.330 ( 1.821 1.051 2.287) 3.106 12.444 ( 2.339 1.351 8.383) 8.807 12.511 ( -4.192 -2.420 -0.516) 4.868 13.480 ( 7.706 4.449 -12.320) 15.197 13.686 ( 0.389 0.225 -2.752) 2.788 14.156 ( -8.014 -4.627 -9.731) 13.429 15.424 ( -0.567 -0.327 7.080) 7.110 15.485 ( -1.610 -0.930 8.958) 9.149 ======================= Grid point 150 (25/50) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( -0.000 -0.000 17.605) 17.605 2.330 ( 0.000 0.000 -0.358) 0.358 2.405 ( 0.000 0.000 15.886) 15.886 2.618 ( 0.000 0.000 -3.648) 3.648 3.266 ( -0.000 -0.000 2.482) 2.482 3.274 ( 0.000 0.000 -7.590) 7.590 3.359 ( 0.000 0.000 -14.619) 14.619 3.398 ( 0.000 0.000 3.349) 3.349 3.567 ( 0.000 0.000 -0.378) 0.378 3.640 ( 0.000 0.000 -2.807) 2.807 3.672 ( -0.000 -0.000 2.326) 2.326 3.969 ( 0.000 0.000 -1.970) 1.970 4.189 ( 0.000 0.000 -10.198) 10.198 4.248 ( 0.000 0.000 3.142) 3.142 4.278 ( 0.000 0.000 -3.885) 3.885 4.310 ( 0.000 0.000 5.017) 5.017 4.686 ( -0.000 -0.000 3.502) 3.502 4.689 ( 0.000 0.000 -4.764) 4.764 4.976 ( 0.000 0.000 4.619) 4.619 4.988 ( -0.000 -0.000 3.772) 3.772 5.241 ( -0.000 -0.000 5.258) 5.258 5.265 ( 0.000 0.000 5.405) 5.405 5.438 ( 0.000 0.000 -3.013) 3.013 5.578 ( 0.000 0.000 4.905) 4.905 5.686 ( 0.000 0.000 -0.354) 0.354 5.785 ( 0.000 0.000 2.163) 2.163 6.164 ( 0.000 0.000 -14.349) 14.349 6.234 ( 0.000 0.000 -9.171) 9.171 6.367 ( 0.000 0.000 -2.496) 2.496 6.472 ( 0.000 0.000 -10.652) 10.652 6.726 ( 0.000 0.000 1.528) 1.528 6.780 ( 0.000 0.000 6.539) 6.539 6.901 ( 0.000 0.000 8.509) 8.509 6.949 ( 0.000 0.000 0.262) 0.262 6.975 ( 0.000 0.000 -7.749) 7.749 7.225 ( 0.000 0.000 -11.238) 11.238 7.425 ( 0.000 0.000 -3.762) 3.762 7.548 ( 0.000 0.000 -4.265) 4.265 7.572 ( 0.000 0.000 -2.356) 2.356 7.659 ( 0.000 0.000 -7.061) 7.061 8.026 ( 0.000 0.000 -3.211) 3.211 8.029 ( 0.000 0.000 -2.880) 2.880 8.111 ( 0.000 0.000 -2.622) 2.622 8.263 ( 0.000 0.000 -2.762) 2.762 8.453 ( 0.000 0.000 -0.765) 0.765 8.466 ( 0.000 0.000 -4.051) 4.051 8.528 ( 0.000 0.000 -7.625) 7.625 8.760 ( -0.000 -0.000 -2.367) 2.367 8.796 ( 0.000 0.000 1.118) 1.118 8.863 ( 0.000 0.000 2.136) 2.136 8.915 ( 0.000 0.000 2.421) 2.421 8.920 ( 0.000 0.000 5.599) 5.599 9.350 ( 0.000 0.000 8.302) 8.302 9.375 ( 0.000 0.000 17.116) 17.116 9.584 ( 0.000 0.000 8.216) 8.216 10.516 ( 0.000 0.000 5.529) 5.529 10.647 ( 0.000 0.000 -7.174) 7.174 10.695 ( 0.000 0.000 6.385) 6.385 12.365 ( 0.000 0.000 1.358) 1.358 12.448 ( 0.000 0.000 0.567) 0.567 12.471 ( 0.000 0.000 9.347) 9.347 13.561 ( 0.000 0.000 -7.927) 7.927 13.709 ( 0.000 0.000 -6.489) 6.489 14.051 ( 0.000 0.000 -11.372) 11.372 15.417 ( 0.000 0.000 7.471) 7.471 15.468 ( 0.000 0.000 8.429) 8.429 ======================= Grid point 156 (26/50) ======================= q-point: ( 0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 7.931 13.738 21.510) 26.727 1.484 ( 9.624 16.669 18.661) 26.808 2.735 ( 10.743 18.607 33.261) 39.597 3.115 ( -5.725 -9.916 -4.842) 12.432 3.172 ( -2.282 -3.952 0.363) 4.578 3.206 ( -3.561 -6.169 -6.965) 9.962 3.212 ( -0.867 -1.501 -8.140) 8.323 3.662 ( -2.347 -4.064 -0.496) 4.719 3.673 ( 0.168 0.291 -6.300) 6.309 3.751 ( 2.478 4.292 0.047) 4.957 3.801 ( -1.518 -2.629 0.993) 3.194 3.874 ( 1.581 2.738 0.579) 3.215 4.002 ( -0.835 -1.446 0.721) 1.818 4.084 ( 1.968 3.409 -1.536) 4.225 4.299 ( -0.782 -1.354 -2.065) 2.590 4.340 ( -1.269 -2.199 -2.875) 3.835 4.509 ( -4.017 -6.957 -0.324) 8.040 4.543 ( -0.148 -0.257 3.773) 3.784 4.735 ( 2.103 3.643 0.362) 4.222 5.017 ( 3.518 6.093 -5.015) 8.640 5.122 ( 0.018 0.031 -5.473) 5.473 5.246 ( -0.235 -0.406 6.079) 6.097 5.337 ( 1.086 1.882 3.243) 3.904 5.444 ( 6.164 10.676 4.052) 12.976 5.653 ( 6.985 12.099 0.346) 13.975 5.939 ( -1.432 -2.481 -4.868) 5.648 6.189 ( 0.400 0.693 -4.342) 4.415 6.287 ( -1.718 -2.976 -3.399) 4.834 6.414 ( -1.853 -3.210 -11.576) 12.155 6.498 ( -0.862 -1.493 -4.126) 4.472 6.585 ( -0.756 -1.310 -8.471) 8.605 6.702 ( 0.950 1.645 -4.069) 4.490 6.882 ( 4.245 7.353 -9.096) 12.442 6.962 ( 3.537 6.126 -6.505) 9.610 6.986 ( 2.315 4.010 -11.054) 11.985 7.201 ( -0.280 -0.486 -3.820) 3.861 7.288 ( 1.033 1.790 -4.266) 4.740 7.465 ( 0.193 0.335 0.940) 1.017 7.469 ( -0.678 -1.175 3.460) 3.717 7.907 ( -4.610 -7.986 -8.841) 12.774 8.033 ( -0.526 -0.912 -4.407) 4.531 8.058 ( 0.243 0.421 1.334) 1.420 8.079 ( -2.866 -4.963 1.962) 6.058 8.245 ( 0.319 0.552 0.764) 0.995 8.416 ( -2.344 -4.060 2.306) 5.224 8.522 ( -0.140 -0.242 -3.213) 3.225 8.635 ( 4.559 7.896 4.330) 10.093 8.675 ( 0.041 0.071 2.242) 2.243 8.732 ( 1.107 1.917 3.401) 4.058 8.807 ( 1.934 3.350 4.366) 5.833 8.894 ( 0.385 0.666 2.218) 2.348 8.955 ( 1.161 2.011 2.374) 3.321 9.403 ( -5.051 -8.749 10.161) 14.329 9.541 ( -3.870 -6.703 7.070) 10.483 9.862 ( -2.219 -3.843 11.918) 12.718 10.518 ( -1.223 -2.117 -4.978) 5.546 10.596 ( 1.733 3.002 -2.778) 4.442 10.770 ( -2.268 -3.928 4.340) 6.278 12.301 ( 0.248 0.429 3.348) 3.384 12.360 ( 1.695 2.936 5.810) 6.726 12.627 ( -1.999 -3.462 -2.029) 4.483 13.158 ( 8.470 14.670 -15.142) 22.721 13.702 ( -0.548 -0.949 2.532) 2.759 14.409 ( -5.198 -9.004 -8.341) 13.329 15.447 ( -0.532 -0.921 6.349) 6.437 15.572 ( -2.893 -5.011 9.194) 10.863 ======================= Grid point 157 (27/50) ======================= q-point: ( 0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 8.506 17.101 16.907) 25.507 1.863 ( 16.893 14.486 12.572) 25.559 2.781 ( -17.407 -5.738 -0.546) 18.336 2.904 ( -2.902 -6.629 4.263) 8.399 3.140 ( 2.695 -2.068 0.600) 3.450 3.206 ( 7.063 -8.273 -0.621) 10.896 3.291 ( 4.969 7.289 0.435) 8.832 3.558 ( -4.940 -3.094 0.990) 5.913 3.641 ( -6.625 -0.743 -1.716) 6.883 3.680 ( -3.003 -0.396 -1.009) 3.192 3.799 ( -1.626 0.320 0.172) 1.666 3.906 ( -2.715 6.227 -0.759) 6.835 4.052 ( 8.684 -1.179 -2.968) 9.252 4.157 ( 3.187 2.828 -4.836) 6.445 4.300 ( -1.318 3.708 0.549) 3.974 4.354 ( -2.752 0.829 -2.973) 4.135 4.438 ( 5.925 -0.010 1.165) 6.039 4.579 ( 6.257 -5.032 2.388) 8.377 4.788 ( 3.361 -3.437 -2.347) 5.349 5.075 ( -3.949 11.318 -0.893) 12.020 5.172 ( -0.341 7.089 -0.259) 7.102 5.293 ( 5.992 0.269 2.623) 6.546 5.402 ( 4.861 3.579 -1.673) 6.264 5.622 ( 3.379 3.128 2.374) 5.181 5.725 ( -4.277 -2.778 2.295) 5.592 5.866 ( -2.784 -5.964 2.582) 7.070 6.201 ( -2.081 -5.133 -6.662) 8.663 6.219 ( 3.385 -0.343 -2.786) 4.397 6.381 ( -2.640 3.653 -9.055) 10.115 6.487 ( -0.105 4.174 -2.879) 5.072 6.585 ( -1.253 2.742 -3.926) 4.950 6.766 ( 7.990 -4.391 -5.167) 10.479 6.866 ( -2.458 -5.761 -4.126) 7.500 7.036 ( -2.463 7.843 -3.984) 9.135 7.113 ( -0.727 6.106 -3.149) 6.909 7.188 ( 0.574 0.964 -5.717) 5.827 7.338 ( 1.850 3.678 -4.375) 6.008 7.486 ( 1.628 2.552 -0.191) 3.033 7.531 ( 5.124 3.721 -3.018) 7.015 7.721 ( -4.032 -10.870 -4.777) 12.539 7.996 ( -1.595 -1.903 -2.334) 3.408 8.036 ( -0.907 1.433 -5.378) 5.639 8.083 ( 2.983 -3.130 -0.202) 4.329 8.268 ( 0.641 0.203 -5.051) 5.096 8.357 ( -1.784 2.916 3.521) 4.908 8.515 ( -0.703 -2.356 -4.772) 5.368 8.670 ( 0.400 1.403 2.382) 2.793 8.713 ( -0.777 -2.589 -2.207) 3.489 8.794 ( 1.460 2.819 5.132) 6.034 8.853 ( -1.864 0.831 0.490) 2.099 8.869 ( 0.988 -1.028 3.007) 3.328 8.959 ( 0.692 -2.738 0.050) 2.825 9.310 ( -0.338 0.580 12.182) 12.200 9.421 ( -2.792 -4.557 10.988) 12.218 9.768 ( -5.897 -1.976 10.814) 12.475 10.473 ( 0.548 -4.831 -1.730) 5.161 10.645 ( 0.683 3.102 -1.443) 3.488 10.724 ( -1.249 -0.703 4.468) 4.692 12.316 ( 0.964 1.032 2.676) 3.026 12.422 ( 2.246 2.471 7.546) 8.252 12.548 ( -3.279 -3.431 -0.822) 4.816 13.414 ( 7.804 9.409 -14.176) 18.718 13.683 ( -0.406 -0.891 -0.832) 1.285 14.221 ( -6.820 -8.150 -9.076) 13.975 15.430 ( -0.547 -0.514 6.809) 6.850 15.498 ( -1.803 -2.317 9.301) 9.753 ======================= Grid point 158 (28/50) ======================= q-point: ( 0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 5.307 15.174 14.581) 21.703 2.268 ( 15.927 9.009 9.853) 20.782 2.466 ( -13.878 -1.086 1.312) 13.982 2.694 ( -10.520 -9.209 -1.068) 14.022 3.161 ( 3.493 -4.879 -2.324) 6.435 3.247 ( 5.901 -5.968 -3.417) 9.061 3.376 ( 0.794 2.349 -0.882) 2.632 3.452 ( -5.454 -2.317 -0.317) 5.934 3.528 ( -2.637 -0.688 1.172) 2.966 3.675 ( -0.391 2.527 -1.491) 2.960 3.734 ( -5.184 1.702 -3.451) 6.456 3.990 ( 1.145 6.552 -1.490) 6.816 4.154 ( 4.022 -0.274 -8.980) 9.844 4.232 ( 3.581 -1.318 -2.244) 4.427 4.304 ( -2.418 3.276 1.576) 4.366 4.331 ( -1.059 2.695 0.704) 2.980 4.561 ( 7.030 -3.564 0.478) 7.896 4.607 ( 4.137 -8.282 0.213) 9.260 4.869 ( 9.921 1.600 2.382) 10.328 5.089 ( -7.546 3.277 5.315) 9.794 5.261 ( 1.378 10.115 3.111) 10.672 5.353 ( 1.058 3.066 3.018) 4.430 5.470 ( -2.679 -2.898 -1.819) 4.346 5.579 ( -7.190 -2.898 2.858) 8.262 5.663 ( 5.933 1.549 1.447) 6.300 5.774 ( -2.761 -3.249 2.685) 5.039 6.112 ( 0.386 -7.639 -8.964) 11.784 6.242 ( -0.637 -1.273 -8.410) 8.530 6.431 ( 0.367 7.547 -7.746) 10.821 6.511 ( -3.466 5.879 -7.022) 9.792 6.633 ( 3.661 -1.241 3.257) 5.055 6.765 ( 4.537 -6.061 0.752) 7.608 6.863 ( 1.062 -4.810 6.505) 8.159 6.998 ( -5.704 8.836 -2.551) 10.822 7.101 ( -5.769 3.478 -4.936) 8.351 7.210 ( 1.005 0.166 -8.502) 8.563 7.442 ( 2.376 6.551 -4.815) 8.470 7.532 ( 1.742 -1.484 -4.986) 5.487 7.602 ( 1.772 -3.145 -2.815) 4.578 7.641 ( -1.994 4.699 -5.728) 7.673 7.971 ( 1.157 -2.593 -2.227) 3.609 8.051 ( 0.854 1.618 -2.654) 3.223 8.086 ( 2.444 -5.534 -2.602) 6.585 8.250 ( -1.938 1.293 -3.446) 4.160 8.423 ( 3.005 1.471 -2.875) 4.411 8.465 ( -0.818 -2.492 -5.448) 6.046 8.605 ( -4.783 0.173 -3.531) 5.948 8.710 ( 1.476 -2.879 -2.580) 4.138 8.777 ( 0.703 -2.438 1.623) 3.012 8.844 ( 0.599 0.001 4.952) 4.988 8.879 ( -0.487 -3.340 3.680) 4.993 8.942 ( 0.697 -1.189 3.411) 3.679 9.347 ( -0.184 2.041 10.401) 10.601 9.404 ( 1.561 4.175 13.023) 13.764 9.643 ( -6.429 -0.564 9.384) 11.389 10.452 ( 2.539 -5.254 -0.498) 5.856 10.675 ( -0.405 2.508 -1.485) 2.943 10.704 ( -0.848 0.123 5.612) 5.677 12.352 ( 1.702 1.208 1.745) 2.720 12.455 ( -1.116 -1.716 2.199) 3.005 12.479 ( -0.672 0.714 7.306) 7.371 13.568 ( 1.770 4.475 -9.040) 10.241 13.689 ( 1.965 0.018 -5.490) 5.831 14.058 ( -3.703 -5.210 -11.230) 12.921 15.421 ( -0.298 0.058 7.405) 7.411 15.465 ( -0.338 -1.080 8.523) 8.597 ======================= Grid point 165 (29/50) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 9.851 17.063 11.950) 23.043 2.143 ( 8.322 14.414 8.865) 18.857 2.641 ( -6.672 -11.556 3.338) 13.755 2.728 ( -3.912 -6.775 -6.936) 10.455 3.086 ( -1.345 -2.330 -1.267) 2.974 3.137 ( -0.903 -1.564 5.457) 5.748 3.370 ( 0.642 1.112 -2.988) 3.252 3.454 ( -3.000 -5.196 2.900) 6.663 3.616 ( -0.494 -0.855 2.749) 2.921 3.683 ( -0.570 -0.986 -2.855) 3.074 3.814 ( -0.419 -0.726 -5.360) 5.425 4.048 ( 3.376 5.848 1.267) 6.871 4.060 ( 2.625 4.546 -7.758) 9.368 4.182 ( 0.173 0.299 -7.323) 7.331 4.356 ( -0.221 -0.383 0.260) 0.513 4.366 ( 0.796 1.379 0.508) 1.672 4.482 ( 1.713 2.967 0.849) 3.529 4.502 ( -1.492 -2.584 1.634) 3.402 4.776 ( 2.726 4.721 0.539) 5.478 5.226 ( 1.605 2.781 7.406) 8.072 5.261 ( 0.477 0.826 -1.292) 1.606 5.357 ( 3.575 6.193 3.658) 8.032 5.466 ( -3.814 -6.606 0.250) 7.632 5.563 ( 2.497 4.325 -2.571) 5.617 5.735 ( -4.030 -6.980 7.220) 10.821 5.746 ( 2.420 4.191 1.469) 5.057 6.063 ( -4.876 -8.445 -7.493) 12.298 6.232 ( 1.147 1.987 -8.851) 9.144 6.495 ( -0.902 -1.562 -3.072) 3.563 6.539 ( 5.184 8.979 -5.293) 11.641 6.619 ( -2.345 -4.062 -3.757) 6.010 6.732 ( 2.240 3.880 0.075) 4.481 6.777 ( -1.415 -2.450 6.356) 6.958 7.101 ( -1.726 -2.989 -4.109) 5.366 7.148 ( 1.826 3.163 -8.078) 8.865 7.321 ( 4.835 8.375 -5.745) 11.248 7.335 ( -3.707 -6.420 -5.198) 9.054 7.523 ( 0.714 1.236 -2.269) 2.680 7.591 ( 2.506 4.340 -3.576) 6.157 7.676 ( 3.659 6.338 -6.103) 9.529 7.958 ( -0.971 -1.681 -2.507) 3.171 8.009 ( -2.509 -4.346 -1.207) 5.161 8.053 ( -0.029 -0.050 -2.903) 2.903 8.284 ( 0.458 0.793 -4.600) 4.690 8.414 ( 1.563 2.708 -0.926) 3.261 8.451 ( -1.999 -3.463 -5.257) 6.605 8.611 ( -3.218 -5.573 -6.759) 9.333 8.711 ( 0.941 1.630 -0.120) 1.886 8.773 ( -3.579 -6.198 3.553) 7.990 8.833 ( 0.038 0.066 4.319) 4.320 8.870 ( 0.142 0.245 5.792) 5.799 8.910 ( -1.173 -2.032 1.989) 3.076 9.375 ( -0.218 -0.377 10.402) 10.411 9.398 ( 4.322 7.485 11.281) 14.212 9.711 ( -2.525 -4.374 11.112) 12.206 10.394 ( -1.768 -3.062 -4.163) 5.462 10.690 ( 0.902 1.562 1.619) 2.423 10.715 ( -0.221 -0.382 4.570) 4.591 12.343 ( 1.043 1.806 1.981) 2.877 12.454 ( -0.486 -0.842 3.890) 4.010 12.492 ( -0.468 -0.810 5.358) 5.439 13.578 ( 4.186 7.250 -10.966) 13.796 13.667 ( -0.276 -0.478 -3.664) 3.706 14.065 ( -4.320 -7.482 -11.101) 14.066 15.425 ( -0.008 -0.015 7.290) 7.290 15.462 ( -0.848 -1.469 8.665) 8.830 ======================= Grid point 166 (30/50) ======================= q-point: ( 0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( -6.096 10.559 10.414) 16.034 2.373 ( 0.530 -0.918 2.907) 3.094 2.428 ( 0.621 -1.075 10.661) 10.733 2.646 ( -1.979 3.428 -11.376) 12.045 3.072 ( 1.985 -3.438 1.503) 4.245 3.113 ( 3.690 -6.390 2.305) 7.731 3.384 ( 0.654 -1.133 -1.009) 1.652 3.392 ( 0.849 -1.471 2.152) 2.742 3.601 ( -3.071 5.320 1.285) 6.276 3.682 ( 0.860 -1.490 0.391) 1.764 3.781 ( -1.193 2.066 -7.664) 8.027 4.101 ( -2.600 4.503 -6.091) 8.008 4.158 ( 0.122 -0.211 -9.675) 9.678 4.168 ( 1.681 -2.912 -5.320) 6.294 4.354 ( 0.173 -0.299 2.237) 2.264 4.359 ( -0.010 0.017 1.907) 1.907 4.474 ( 0.937 -1.622 0.812) 2.042 4.506 ( 1.542 -2.670 -0.708) 3.163 4.940 ( -2.191 3.795 1.793) 4.734 5.100 ( -0.462 0.801 7.185) 7.244 5.288 ( 4.049 -7.013 7.238) 10.861 5.384 ( -1.352 2.342 2.848) 3.928 5.453 ( 0.577 -1.000 2.188) 2.474 5.614 ( -3.126 5.415 6.901) 9.313 5.736 ( -1.961 3.397 2.035) 4.418 5.761 ( -1.810 3.136 -5.831) 6.863 5.949 ( 4.990 -8.643 -8.102) 12.855 6.272 ( -2.146 3.717 -9.061) 10.026 6.421 ( 3.528 -6.110 -10.883) 12.970 6.616 ( -0.225 0.390 8.194) 8.206 6.648 ( -3.099 5.368 -12.297) 13.770 6.728 ( -0.814 1.409 8.633) 8.785 6.785 ( 1.573 -2.724 13.012) 13.387 7.097 ( -0.226 0.391 -9.617) 9.627 7.160 ( -0.643 1.114 -8.216) 8.316 7.202 ( 0.062 -0.108 -11.241) 11.241 7.438 ( 0.144 -0.250 -6.828) 6.834 7.595 ( -2.831 4.903 -2.817) 6.324 7.605 ( -0.289 0.500 -1.721) 1.816 7.760 ( -2.903 5.028 -7.145) 9.207 7.929 ( 0.544 -0.943 -1.060) 1.520 7.970 ( 2.955 -5.118 -2.957) 6.608 8.045 ( 1.003 -1.737 1.846) 2.726 8.284 ( -1.007 1.745 -3.894) 4.384 8.410 ( 0.283 -0.489 -8.462) 8.481 8.440 ( 0.864 -1.497 -6.115) 6.355 8.597 ( 2.114 -3.662 -4.668) 6.298 8.619 ( 0.676 -1.170 -1.045) 1.708 8.786 ( -1.369 2.372 4.821) 5.545 8.828 ( 0.024 -0.042 7.833) 7.833 8.849 ( 0.398 -0.689 2.194) 2.334 8.893 ( 2.083 -3.608 5.172) 6.642 9.376 ( -0.603 1.044 9.590) 9.665 9.519 ( -3.021 5.232 11.153) 12.684 9.628 ( 0.687 -1.190 10.520) 10.610 10.364 ( 1.727 -2.991 -5.564) 6.549 10.706 ( -0.384 0.665 2.526) 2.640 10.709 ( -0.196 0.340 5.098) 5.113 12.374 ( -0.609 1.055 1.379) 1.840 12.417 ( 0.938 -1.625 0.810) 2.044 12.499 ( -0.414 0.717 9.875) 9.910 13.643 ( -1.798 3.115 -6.453) 7.388 13.682 ( 0.593 -1.026 -6.552) 6.659 13.978 ( 1.484 -2.571 -13.451) 13.775 15.427 ( -0.299 0.518 7.712) 7.735 15.445 ( 0.516 -0.893 8.159) 8.224 ======================= Grid point 219 (31/50) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 0.000 0.000 24.108) 24.108 1.606 ( 0.000 0.000 24.108) 24.108 2.851 ( 0.000 0.000 -20.058) 20.058 2.851 ( 0.000 -0.000 -20.058) 20.058 3.129 ( 0.000 -0.000 41.813) 41.813 3.361 ( 0.000 -0.000 2.524) 2.524 3.556 ( -0.000 0.000 -3.918) 3.918 3.556 ( 0.000 0.000 -3.918) 3.918 3.562 ( 0.000 0.000 -4.365) 4.365 3.660 ( 0.000 0.000 -2.953) 2.953 3.660 ( 0.000 0.000 -2.953) 2.953 3.834 ( 0.000 0.000 1.590) 1.590 4.098 ( 0.000 0.000 10.051) 10.051 4.098 ( 0.000 0.000 10.051) 10.051 4.530 ( -0.000 -0.000 1.701) 1.701 4.530 ( 0.000 0.000 1.701) 1.701 4.674 ( 0.000 0.000 2.365) 2.365 4.743 ( 0.000 0.000 0.061) 0.061 4.743 ( -0.000 0.000 0.061) 0.061 4.869 ( 0.000 0.000 -10.254) 10.254 4.869 ( 0.000 -0.000 -10.254) 10.254 5.155 ( 0.000 -0.000 -1.992) 1.992 5.291 ( 0.000 -0.000 18.921) 18.921 5.454 ( 0.000 0.000 7.066) 7.066 5.454 ( 0.000 0.000 7.066) 7.066 5.809 ( 0.000 -0.000 -9.425) 9.425 5.952 ( -0.000 0.000 -11.273) 11.273 5.952 ( 0.000 -0.000 -11.273) 11.273 6.211 ( -0.000 0.000 -18.643) 18.643 6.364 ( -0.000 -0.000 -16.012) 16.012 6.493 ( 0.000 -0.000 -4.959) 4.959 6.493 ( -0.000 -0.000 -4.959) 4.959 6.649 ( -0.000 -0.000 -7.752) 7.752 6.649 ( 0.000 0.000 -7.752) 7.752 6.728 ( 0.000 0.000 7.720) 7.720 7.267 ( 0.000 0.000 2.841) 2.841 7.267 ( 0.000 0.000 2.841) 2.841 7.526 ( 0.000 -0.000 -1.128) 1.128 7.526 ( 0.000 0.000 -1.128) 1.128 7.589 ( 0.000 0.000 -22.928) 22.928 8.124 ( 0.000 0.000 3.368) 3.368 8.124 ( 0.000 -0.000 3.368) 3.368 8.284 ( 0.000 0.000 0.558) 0.558 8.284 ( 0.000 0.000 0.558) 0.558 8.603 ( 0.000 -0.000 8.901) 8.901 8.604 ( 0.000 -0.000 0.935) 0.935 8.624 ( -0.000 -0.000 0.438) 0.438 8.756 ( 0.000 -0.000 5.706) 5.706 8.756 ( -0.000 0.000 5.706) 5.706 8.773 ( 0.000 -0.000 2.301) 2.301 8.914 ( 0.000 -0.000 2.259) 2.259 8.914 ( -0.000 0.000 2.259) 2.259 9.810 ( 0.000 0.000 8.710) 8.710 9.810 ( 0.000 -0.000 8.710) 8.710 10.218 ( -0.000 0.000 12.453) 12.453 10.374 ( -0.000 0.000 -8.592) 8.592 10.374 ( -0.000 0.000 -8.592) 8.592 10.831 ( -0.000 0.000 -8.705) 8.705 12.378 ( 0.000 0.000 4.582) 4.582 12.378 ( 0.000 0.000 4.582) 4.582 12.633 ( 0.000 0.000 -3.855) 3.855 12.633 ( 0.000 -0.000 -3.855) 3.855 13.853 ( 0.000 -0.000 8.202) 8.202 14.420 ( -0.000 0.000 -10.353) 10.353 15.589 ( 0.000 0.000 6.172) 6.172 15.782 ( 0.000 -0.000 0.263) 0.263 ======================= Grid point 220 (32/50) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 5.473 3.160 22.921) 23.776 1.703 ( 8.435 4.870 22.788) 24.783 2.864 ( 1.046 0.604 -19.288) 19.326 2.890 ( 3.107 1.794 -18.029) 18.382 3.216 ( 6.266 3.618 33.293) 34.070 3.271 ( -12.304 -7.104 -0.226) 14.209 3.368 ( -1.946 -1.123 -1.502) 2.703 3.564 ( 0.586 0.339 0.378) 0.775 3.656 ( -0.294 -0.170 -3.554) 3.570 3.682 ( 1.554 0.897 -0.983) 2.046 3.787 ( 9.197 5.310 -3.580) 11.207 3.837 ( 0.216 0.125 2.722) 2.734 4.094 ( -0.988 -0.570 5.725) 5.837 4.103 ( -0.004 -0.002 7.954) 7.954 4.366 ( -10.122 -5.844 -1.467) 11.780 4.428 ( -7.394 -4.269 0.433) 8.549 4.572 ( -8.508 -4.912 1.815) 9.991 4.670 ( -2.921 -1.686 0.175) 3.377 4.734 ( 2.624 1.515 3.545) 4.664 4.908 ( 1.327 0.766 -6.921) 7.089 4.926 ( 3.169 1.830 -6.153) 7.159 5.304 ( 8.064 4.656 -3.536) 9.961 5.373 ( -1.300 -0.751 8.591) 8.721 5.462 ( 7.965 4.599 9.032) 12.891 5.494 ( 4.510 2.604 6.542) 8.361 5.787 ( 1.140 0.658 -7.934) 8.043 5.996 ( 3.874 2.237 -8.531) 9.632 6.108 ( 8.956 5.171 -12.085) 15.906 6.216 ( 0.856 0.494 -14.218) 14.253 6.379 ( -3.447 -1.990 -8.736) 9.600 6.484 ( -0.643 -0.371 -5.352) 5.404 6.539 ( 7.967 4.600 -8.575) 12.577 6.667 ( 1.338 0.773 -4.997) 5.230 6.684 ( 2.533 1.462 -8.413) 8.907 6.791 ( 5.831 3.367 2.577) 7.210 7.231 ( -3.145 -1.816 3.264) 4.882 7.279 ( 1.211 0.699 3.047) 3.352 7.497 ( -2.211 -1.277 -1.163) 2.806 7.523 ( -0.810 -0.468 -1.748) 1.983 7.587 ( -0.116 -0.067 -21.115) 21.116 8.074 ( -3.484 -2.012 2.300) 4.634 8.115 ( -0.665 -0.384 3.774) 3.851 8.257 ( -2.255 -1.302 -1.293) 2.907 8.261 ( -2.871 -1.658 2.209) 3.984 8.569 ( -4.304 -2.485 3.818) 6.267 8.573 ( -7.366 -4.253 3.158) 9.073 8.639 ( 2.150 1.241 5.834) 6.341 8.654 ( 3.421 1.975 0.667) 4.006 8.783 ( 2.269 1.310 4.321) 5.053 8.848 ( -0.246 -0.142 3.156) 3.169 8.925 ( 0.936 0.541 0.224) 1.104 8.947 ( 2.318 1.338 0.990) 2.854 9.726 ( -6.605 -3.813 10.305) 12.821 9.784 ( -2.075 -1.198 10.056) 10.338 10.112 ( -6.880 -3.972 5.627) 9.735 10.391 ( 1.444 0.833 -8.867) 9.023 10.468 ( 5.442 3.142 -1.583) 6.480 10.813 ( -1.264 -0.730 -5.405) 5.599 12.375 ( -0.296 -0.171 4.379) 4.393 12.417 ( 3.355 1.937 5.430) 6.670 12.614 ( -1.698 -0.981 -3.526) 4.035 12.749 ( 9.569 5.525 -6.773) 12.960 13.826 ( -2.417 -1.396 7.162) 7.687 14.354 ( -5.813 -3.356 -9.993) 12.038 15.580 ( -0.683 -0.394 6.120) 6.171 15.743 ( -3.078 -1.777 1.774) 3.972 ======================= Grid point 221 (33/50) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.834 ( 9.236 5.333 19.863) 22.545 1.957 ( 14.089 8.135 18.944) 24.971 2.863 ( -4.889 -2.823 -11.210) 12.551 2.962 ( 2.836 1.637 -11.185) 11.655 2.999 ( -7.639 -4.411 -4.067) 9.714 3.274 ( -3.064 -1.769 9.005) 9.675 3.333 ( -2.003 -1.157 -5.755) 6.202 3.558 ( -1.879 -1.085 3.614) 4.215 3.678 ( 0.316 0.182 3.605) 3.624 3.704 ( -0.048 -0.028 3.565) 3.565 3.823 ( -0.468 -0.270 0.185) 0.571 3.893 ( -2.052 -1.185 -0.208) 2.378 4.037 ( -2.180 -1.259 1.285) 2.827 4.123 ( 4.092 2.363 4.224) 6.338 4.252 ( 0.845 0.488 -0.891) 1.321 4.304 ( -3.371 -1.946 -2.271) 4.506 4.476 ( 0.351 0.203 3.966) 3.987 4.674 ( 4.136 2.388 1.646) 5.052 4.723 ( -3.165 -1.827 -5.457) 6.567 4.994 ( 6.898 3.983 4.603) 9.200 5.000 ( 3.429 1.980 -4.850) 6.261 5.341 ( 0.304 0.176 5.651) 5.662 5.392 ( 1.334 0.770 -1.427) 2.100 5.636 ( 5.135 2.965 -0.549) 5.955 5.641 ( 6.252 3.610 2.514) 7.645 5.867 ( 4.972 2.870 -3.992) 6.993 6.114 ( 5.414 3.126 -3.180) 7.014 6.201 ( -0.917 -0.529 -6.248) 6.337 6.247 ( -6.779 -3.914 -4.977) 9.276 6.272 ( 3.194 1.844 -6.941) 7.860 6.486 ( 1.684 0.972 -6.028) 6.334 6.716 ( 4.332 2.501 -6.476) 8.183 6.734 ( 4.935 2.849 -7.556) 9.463 6.765 ( 5.969 3.446 -6.428) 9.425 6.948 ( 7.324 4.229 -2.529) 8.828 7.151 ( -3.360 -1.940 4.172) 5.698 7.321 ( 2.152 1.242 3.240) 4.083 7.463 ( -0.134 -0.077 -2.542) 2.547 7.486 ( -2.233 -1.289 -5.465) 6.042 7.575 ( -1.190 -0.687 -13.480) 13.550 8.004 ( -2.540 -1.466 0.657) 3.005 8.072 ( -4.678 -2.701 4.096) 6.778 8.177 ( -1.449 -0.837 3.476) 3.858 8.197 ( -2.971 -1.716 -4.595) 5.735 8.468 ( -4.050 -2.338 6.905) 8.339 8.471 ( -2.488 -1.436 -1.818) 3.400 8.654 ( -3.113 -1.798 -2.792) 4.552 8.712 ( 1.438 0.830 -0.396) 1.707 8.836 ( 1.065 0.615 2.879) 3.130 8.843 ( 2.735 1.579 3.179) 4.481 8.926 ( -0.156 -0.090 1.722) 1.732 8.986 ( 0.755 0.436 -0.870) 1.232 9.573 ( -6.238 -3.601 11.436) 13.516 9.735 ( -1.984 -1.146 13.398) 13.592 9.947 ( -7.919 -4.572 2.515) 9.483 10.430 ( 1.899 1.096 -9.442) 9.693 10.568 ( 3.444 1.988 2.676) 4.793 10.793 ( -0.351 -0.203 -0.310) 0.511 12.370 ( -0.038 -0.022 3.734) 3.734 12.515 ( 5.246 3.029 7.691) 9.790 12.562 ( -2.866 -1.655 -2.564) 4.186 13.002 ( 12.291 7.096 -10.451) 17.625 13.752 ( -4.099 -2.367 4.252) 6.363 14.180 ( -9.463 -5.463 -9.501) 14.480 15.563 ( -0.727 -0.420 6.045) 6.103 15.671 ( -3.038 -1.754 3.917) 5.258 ======================= Grid point 222 (34/50) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.060 ( 10.992 6.346 15.822) 20.284 2.299 ( 16.444 9.494 13.702) 23.415 2.603 ( -13.627 -7.867 4.374) 16.331 2.949 ( -7.069 -4.081 4.203) 9.181 3.000 ( 2.914 1.682 -15.128) 15.498 3.166 ( -2.323 -1.341 -4.202) 4.985 3.273 ( -3.351 -1.935 -9.014) 9.810 3.470 ( -5.934 -3.426 -1.745) 7.071 3.599 ( -3.524 -2.034 0.124) 4.071 3.680 ( -1.521 -0.878 5.503) 5.777 3.785 ( -5.008 -2.891 2.084) 6.146 3.832 ( -0.222 -0.128 -8.678) 8.682 4.083 ( 3.846 2.220 5.200) 6.838 4.226 ( 2.317 1.338 0.687) 2.762 4.268 ( 0.954 0.551 0.125) 1.109 4.320 ( 3.736 2.157 1.199) 4.478 4.553 ( 4.493 2.594 -1.085) 5.300 4.657 ( -1.773 -1.024 -5.652) 6.012 4.842 ( 9.874 5.700 1.362) 11.482 5.060 ( 1.481 0.855 -1.981) 2.617 5.187 ( 10.162 5.867 9.253) 14.944 5.377 ( 1.550 0.895 0.850) 1.981 5.409 ( 0.418 0.241 0.357) 0.600 5.696 ( 2.094 1.209 -1.774) 2.999 5.725 ( 1.490 0.860 4.267) 4.601 5.918 ( -2.084 -1.203 4.283) 4.912 6.027 ( -9.087 -5.247 -7.031) 12.631 6.145 ( -2.053 -1.185 -1.468) 2.788 6.249 ( 2.186 1.262 -5.823) 6.347 6.299 ( -0.402 -0.232 -4.636) 4.660 6.589 ( 7.136 4.120 -5.240) 9.765 6.787 ( 3.207 1.852 -2.670) 4.565 6.839 ( 3.084 1.781 -10.514) 11.101 6.862 ( 2.186 1.262 -1.168) 2.782 7.073 ( 3.369 1.945 -4.133) 5.676 7.104 ( -0.785 -0.453 6.765) 6.826 7.339 ( -0.447 -0.258 1.797) 1.870 7.426 ( -3.166 -1.828 -11.846) 12.397 7.495 ( 2.124 1.226 -3.951) 4.650 7.572 ( 1.856 1.072 -2.471) 3.271 7.972 ( -0.136 -0.078 -0.528) 0.550 7.983 ( -1.537 -0.888 0.777) 1.938 8.120 ( -4.072 -2.351 -4.663) 6.622 8.195 ( 0.993 0.573 -0.097) 1.150 8.409 ( -3.141 -1.813 -4.116) 5.486 8.427 ( 0.650 0.375 4.289) 4.354 8.528 ( -6.182 -3.569 -5.140) 8.797 8.711 ( -1.569 -0.906 -3.245) 3.717 8.858 ( 0.350 0.202 4.433) 4.451 8.891 ( 1.593 0.920 2.757) 3.315 8.966 ( 3.013 1.740 2.508) 4.289 8.977 ( -1.234 -0.712 -0.116) 1.429 9.480 ( -1.764 -1.019 8.533) 8.773 9.708 ( -0.486 -0.281 16.149) 16.158 9.773 ( -7.415 -4.281 1.213) 8.647 10.467 ( 1.292 0.746 -9.920) 10.032 10.622 ( 1.587 0.916 5.790) 6.073 10.793 ( 0.148 0.086 2.613) 2.618 12.377 ( 0.784 0.453 2.630) 2.782 12.496 ( -2.903 -1.676 -1.122) 3.534 12.627 ( 4.305 2.485 10.638) 11.742 13.258 ( 10.240 5.912 -11.076) 16.201 13.662 ( -3.550 -2.049 0.235) 4.105 13.964 ( -9.318 -5.380 -9.826) 14.571 15.552 ( -0.277 -0.160 6.032) 6.041 15.619 ( -1.661 -0.959 4.898) 5.260 ======================= Grid point 223 (35/50) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( -0.000 -0.000 18.560) 18.560 2.337 ( 0.000 0.000 1.901) 1.901 2.620 ( 0.000 0.000 4.780) 4.780 2.711 ( 0.000 0.000 15.384) 15.384 3.049 ( 0.000 0.000 -16.973) 16.973 3.171 ( 0.000 0.000 -3.211) 3.211 3.218 ( 0.000 0.000 -7.886) 7.886 3.380 ( 0.000 0.000 -6.093) 6.093 3.564 ( 0.000 0.000 -0.279) 0.279 3.663 ( 0.000 0.000 4.705) 4.705 3.723 ( 0.000 0.000 2.683) 2.683 3.827 ( 0.000 0.000 -12.258) 12.258 4.125 ( 0.000 0.000 3.919) 3.919 4.233 ( 0.000 0.000 -0.440) 0.440 4.301 ( 0.000 0.000 2.079) 2.079 4.369 ( 0.000 0.000 0.990) 0.990 4.593 ( 0.000 0.000 -4.658) 4.658 4.658 ( 0.000 0.000 -4.589) 4.589 5.027 ( 0.000 0.000 -0.171) 0.171 5.033 ( -0.000 -0.000 0.899) 0.899 5.374 ( -0.000 -0.000 5.060) 5.060 5.375 ( 0.000 0.000 -0.801) 0.801 5.390 ( 0.000 0.000 5.673) 5.673 5.718 ( 0.000 0.000 10.726) 10.726 5.777 ( -0.000 -0.000 7.591) 7.591 5.857 ( 0.000 0.000 6.551) 6.551 5.862 ( 0.000 0.000 -16.051) 16.051 6.131 ( 0.000 0.000 -0.442) 0.442 6.264 ( 0.000 0.000 -10.081) 10.081 6.290 ( 0.000 0.000 -5.007) 5.007 6.708 ( 0.000 0.000 -3.925) 3.925 6.837 ( 0.000 0.000 0.932) 0.932 6.850 ( 0.000 0.000 -10.478) 10.478 6.875 ( -0.000 -0.000 -3.376) 3.376 7.099 ( 0.000 0.000 -2.908) 2.908 7.103 ( 0.000 0.000 10.903) 10.903 7.340 ( 0.000 0.000 -14.116) 14.116 7.380 ( 0.000 0.000 0.262) 0.262 7.519 ( 0.000 0.000 -3.422) 3.422 7.606 ( 0.000 0.000 -1.221) 1.221 7.989 ( 0.000 0.000 -0.558) 0.558 7.990 ( 0.000 0.000 -1.468) 1.468 8.051 ( -0.000 -0.000 -3.376) 3.376 8.177 ( 0.000 0.000 -5.934) 5.934 8.412 ( 0.000 0.000 -1.641) 1.641 8.420 ( -0.000 -0.000 -3.392) 3.392 8.455 ( 0.000 0.000 1.152) 1.152 8.676 ( -0.000 -0.000 -5.338) 5.338 8.863 ( 0.000 0.000 5.054) 5.054 8.911 ( 0.000 0.000 2.606) 2.606 8.957 ( 0.000 0.000 1.669) 1.669 9.003 ( 0.000 0.000 2.688) 2.688 9.479 ( 0.000 0.000 5.618) 5.618 9.670 ( 0.000 0.000 1.147) 1.147 9.705 ( 0.000 0.000 16.868) 16.868 10.482 ( 0.000 0.000 -10.098) 10.098 10.640 ( 0.000 0.000 6.939) 6.939 10.795 ( 0.000 0.000 3.523) 3.523 12.394 ( 0.000 0.000 1.650) 1.650 12.454 ( 0.000 0.000 0.005) 0.005 12.679 ( 0.000 0.000 12.275) 12.275 13.394 ( 0.000 0.000 -9.832) 9.832 13.620 ( 0.000 0.000 -2.668) 2.668 13.835 ( 0.000 0.000 -10.410) 10.410 15.550 ( 0.000 0.000 6.052) 6.052 15.600 ( 0.000 0.000 5.118) 5.118 ======================= Grid point 229 (36/50) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 5.616 9.727 20.436) 23.319 1.861 ( 6.627 11.478 20.284) 24.230 2.883 ( 0.552 0.957 -16.919) 16.955 2.939 ( 1.356 2.348 -13.856) 14.119 3.117 ( -6.091 -10.551 -1.511) 12.276 3.168 ( -4.388 -7.601 5.159) 10.181 3.402 ( 4.305 7.457 16.105) 18.263 3.591 ( 0.109 0.190 0.934) 0.960 3.622 ( -1.372 -2.376 -3.567) 4.500 3.771 ( 2.851 4.937 2.068) 6.064 3.815 ( -1.554 -2.692 0.644) 3.175 3.881 ( 1.533 2.655 -0.230) 3.075 4.040 ( -2.242 -3.884 3.773) 5.860 4.096 ( -0.769 -1.331 2.189) 2.675 4.265 ( -1.679 -2.909 -0.988) 3.501 4.315 ( -0.660 -1.143 -0.823) 1.555 4.516 ( -3.114 -5.394 1.914) 6.516 4.607 ( -0.116 -0.201 2.941) 2.950 4.754 ( -0.188 -0.326 0.585) 0.696 4.907 ( 1.847 3.199 -6.531) 7.503 5.034 ( 3.655 6.330 -1.496) 7.461 5.363 ( 0.807 1.398 -1.382) 2.125 5.370 ( -0.469 -0.812 6.502) 6.569 5.537 ( 4.605 7.976 5.049) 10.504 5.667 ( 5.058 8.760 0.750) 10.143 5.822 ( 1.693 2.932 -5.923) 6.822 6.087 ( 3.451 5.978 -4.089) 8.023 6.205 ( 1.146 1.985 -6.396) 6.795 6.224 ( -0.107 -0.186 -8.120) 8.123 6.346 ( -0.581 -1.007 -8.907) 8.982 6.451 ( 0.324 0.561 -5.216) 5.256 6.614 ( -0.985 -1.706 -6.235) 6.539 6.721 ( 5.565 9.639 -7.406) 13.369 6.805 ( 4.231 7.329 -9.105) 12.430 6.878 ( 3.281 5.683 0.582) 6.587 7.203 ( -0.673 -1.166 3.152) 3.428 7.287 ( 0.671 1.162 3.157) 3.431 7.450 ( -1.510 -2.615 -4.526) 5.441 7.515 ( -0.550 -0.953 0.497) 1.207 7.578 ( -0.538 -0.932 -17.856) 17.888 8.022 ( -1.583 -2.742 0.948) 3.305 8.107 ( -0.215 -0.373 3.593) 3.619 8.171 ( -4.607 -7.980 5.210) 10.585 8.211 ( -1.710 -2.961 -3.370) 4.801 8.480 ( -1.821 -3.154 -0.663) 3.702 8.495 ( -2.584 -4.476 5.026) 7.209 8.676 ( 0.261 0.452 -0.904) 1.044 8.702 ( 0.750 1.298 0.116) 1.504 8.807 ( 1.823 3.157 4.290) 5.630 8.893 ( 1.349 2.337 3.797) 4.658 8.903 ( -0.420 -0.727 0.432) 0.944 8.964 ( -0.399 -0.691 -1.065) 1.330 9.626 ( -3.331 -5.770 12.174) 13.878 9.724 ( -2.514 -4.355 11.335) 12.400 10.022 ( -2.940 -5.093 4.163) 7.205 10.381 ( -0.616 -1.067 -8.824) 8.909 10.567 ( 3.237 5.607 0.559) 6.499 10.796 ( -0.357 -0.618 -1.510) 1.670 12.371 ( -0.097 -0.167 3.931) 3.936 12.483 ( 2.699 4.675 6.804) 8.686 12.581 ( -1.336 -2.314 -2.685) 3.788 12.929 ( 7.013 12.147 -9.734) 17.073 13.775 ( -2.210 -3.827 5.185) 6.813 14.234 ( -5.104 -8.841 -9.579) 13.999 15.568 ( -0.448 -0.776 6.057) 6.123 15.690 ( -1.908 -3.305 3.451) 5.146 ======================= Grid point 230 (37/50) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 6.575 12.107 16.353) 21.383 2.132 ( 13.214 9.708 15.320) 22.440 2.777 ( -13.456 -5.046 -0.643) 14.385 2.911 ( 0.403 -7.549 -6.163) 9.754 3.021 ( -0.514 2.009 -6.386) 6.714 3.084 ( 2.533 -5.908 -4.465) 7.827 3.453 ( -6.192 4.901 1.283) 8.001 3.544 ( -4.981 -0.214 -0.455) 5.006 3.596 ( -0.470 -3.764 0.951) 3.910 3.709 ( -3.991 -2.980 1.169) 5.116 3.794 ( -0.988 -3.425 -1.539) 3.883 3.875 ( -1.631 0.081 -2.140) 2.692 4.025 ( 0.815 -0.053 2.678) 2.799 4.128 ( 7.174 -1.307 0.182) 7.294 4.286 ( -0.421 2.823 -1.137) 3.072 4.328 ( 1.666 3.820 -0.082) 4.168 4.486 ( 2.148 0.527 3.206) 3.894 4.607 ( 1.448 -4.472 -0.172) 4.704 4.757 ( 4.549 -0.382 -0.280) 4.574 5.023 ( 4.463 8.055 -5.319) 10.635 5.191 ( 4.766 10.510 5.062) 12.602 5.369 ( 0.287 2.027 3.417) 3.983 5.400 ( 2.266 0.994 1.488) 2.887 5.651 ( 1.929 2.190 -0.215) 2.926 5.765 ( -1.018 3.388 1.564) 3.868 5.882 ( 3.533 -1.516 -1.910) 4.293 6.084 ( -4.824 -5.126 -3.584) 7.899 6.157 ( -0.663 -6.013 -0.539) 6.073 6.250 ( -1.978 7.133 -3.996) 8.412 6.383 ( 0.935 6.062 -7.326) 9.555 6.507 ( 1.117 1.933 -5.356) 5.803 6.643 ( 10.457 -1.710 -6.112) 12.232 6.838 ( 0.325 1.785 -1.077) 2.110 6.915 ( 0.565 8.287 -7.318) 11.070 7.026 ( 6.058 5.950 -4.315) 9.525 7.169 ( -3.772 1.684 3.098) 5.164 7.338 ( 1.713 1.778 3.104) 3.966 7.410 ( 0.034 -4.010 -11.514) 12.193 7.505 ( -0.048 1.973 -1.367) 2.401 7.550 ( -0.033 -1.593 -6.318) 6.516 7.979 ( -1.376 -2.350 -0.206) 2.731 8.012 ( -3.991 -2.111 2.616) 5.217 8.103 ( 0.502 -5.590 0.647) 5.650 8.179 ( 0.796 0.103 -3.202) 3.301 8.417 ( -2.574 -2.602 1.822) 4.089 8.435 ( -2.072 -2.443 -2.793) 4.250 8.606 ( -4.312 -4.401 -5.333) 8.149 8.699 ( -0.601 -2.124 -1.928) 2.930 8.874 ( -2.025 1.160 3.388) 4.114 8.893 ( 0.957 4.031 3.449) 5.390 8.937 ( 1.880 0.443 2.488) 3.149 8.961 ( 2.422 -0.898 0.879) 2.729 9.532 ( -3.982 -0.076 10.832) 11.541 9.658 ( 0.954 -5.252 12.687) 13.764 9.905 ( -7.766 -1.109 3.620) 8.640 10.370 ( 3.139 -5.527 -8.198) 10.373 10.656 ( 0.976 5.336 2.568) 6.002 10.793 ( 0.091 0.268 1.904) 1.925 12.372 ( 0.299 0.310 3.085) 3.115 12.515 ( -1.808 -2.542 -1.062) 3.295 12.597 ( 3.370 4.606 9.000) 10.657 13.174 ( 8.777 10.342 -11.221) 17.604 13.690 ( -3.170 -3.929 1.707) 5.329 14.037 ( -7.590 -9.083 -9.627) 15.257 15.555 ( -0.333 -0.325 6.005) 6.023 15.632 ( -1.673 -2.089 4.701) 5.409 ======================= Grid point 231 (38/50) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 7.735 11.424 12.071) 18.332 2.438 ( 9.784 2.828 8.761) 13.434 2.509 ( -9.096 -0.648 5.073) 10.435 2.764 ( -6.426 -11.272 5.699) 14.172 3.044 ( 1.175 1.531 -10.331) 10.510 3.111 ( 2.713 -2.163 -3.586) 4.990 3.373 ( -7.543 7.379 -4.825) 11.602 3.439 ( -6.296 0.630 -2.644) 6.858 3.546 ( -0.318 -2.139 0.218) 2.174 3.675 ( 0.126 0.323 3.320) 3.338 3.730 ( -2.157 -2.305 1.119) 3.350 3.839 ( -1.834 0.195 -11.974) 12.115 4.071 ( 3.867 -1.819 1.021) 4.394 4.190 ( 3.399 -5.196 -1.729) 6.446 4.327 ( 1.601 3.899 0.645) 4.264 4.369 ( -1.457 2.119 1.697) 3.081 4.533 ( 3.397 -3.653 -2.417) 5.544 4.583 ( 2.967 -5.343 -2.276) 6.522 4.920 ( 10.773 1.940 2.421) 11.211 5.122 ( -3.663 6.580 -1.885) 7.763 5.352 ( 1.049 4.171 0.703) 4.358 5.392 ( 3.204 4.325 4.089) 6.759 5.456 ( -0.877 4.424 3.236) 5.551 5.674 ( -1.601 -4.663 6.340) 8.031 5.724 ( 3.411 -0.420 2.248) 4.106 5.882 ( -2.028 -1.083 4.997) 5.501 5.942 ( -5.876 -2.929 -3.821) 7.597 6.130 ( 1.572 -0.852 -1.895) 2.606 6.256 ( -3.478 2.163 -7.291) 8.362 6.367 ( -3.410 3.278 -7.142) 8.566 6.646 ( 8.582 3.434 -3.060) 9.737 6.787 ( 1.040 -0.875 0.018) 1.359 6.855 ( 4.238 2.340 -7.746) 9.134 6.942 ( -4.373 3.154 -4.640) 7.113 7.098 ( -0.286 -0.054 5.533) 5.541 7.135 ( -2.575 1.491 0.196) 2.982 7.310 ( 0.677 -4.385 -9.711) 10.677 7.411 ( -1.109 3.783 -3.839) 5.503 7.543 ( 0.330 3.401 -4.308) 5.498 7.584 ( 2.421 0.484 -0.522) 2.524 7.946 ( 1.397 -2.042 -0.274) 2.489 8.012 ( 1.254 2.840 -1.453) 3.428 8.043 ( -0.206 -5.122 -2.233) 5.591 8.181 ( -3.129 -1.172 -4.176) 5.348 8.329 ( 0.400 -4.547 -4.369) 6.318 8.405 ( 0.100 -2.461 -1.965) 3.151 8.543 ( -0.138 1.377 -2.223) 2.619 8.635 ( -2.097 -5.770 -4.563) 7.649 8.866 ( -0.002 1.132 5.669) 5.781 8.910 ( -0.077 0.467 3.458) 3.490 8.945 ( 0.046 -1.256 2.246) 2.573 9.017 ( 1.117 2.178 3.335) 4.137 9.507 ( -1.437 3.384 6.928) 7.843 9.662 ( 3.226 -0.957 11.706) 12.180 9.759 ( -8.193 -0.118 4.513) 9.355 10.373 ( 4.809 -7.947 -7.577) 11.987 10.701 ( -1.431 4.856 3.867) 6.370 10.798 ( -0.033 0.412 3.575) 3.598 12.388 ( 0.865 0.640 1.948) 2.226 12.460 ( -1.543 -1.851 -0.222) 2.420 12.680 ( 1.479 2.795 12.111) 12.517 13.385 ( 4.933 7.097 -10.210) 13.377 13.618 ( -1.157 -2.377 -2.073) 3.359 13.843 ( -4.763 -6.976 -10.515) 13.488 15.552 ( -0.096 0.170 5.987) 5.990 15.598 ( -0.497 -1.108 5.172) 5.313 ======================= Grid point 238 (39/50) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 6.871 11.901 10.584) 17.345 2.323 ( 6.050 10.480 9.911) 15.642 2.663 ( -5.515 -9.553 -0.607) 11.048 2.714 ( -4.180 -7.240 3.870) 9.213 3.050 ( 0.262 0.453 -1.717) 1.795 3.062 ( 0.300 0.520 -7.053) 7.079 3.462 ( -0.865 -1.498 6.118) 6.358 3.503 ( -1.890 -3.273 1.313) 4.001 3.597 ( 0.601 1.040 -5.726) 5.851 3.664 ( -0.257 -0.445 -0.129) 0.530 3.746 ( -1.706 -2.956 -0.875) 3.523 3.855 ( -0.199 -0.345 -10.317) 10.324 4.042 ( -0.046 -0.080 -1.611) 1.614 4.073 ( -0.858 -1.487 -3.808) 4.177 4.360 ( 1.020 1.766 -1.292) 2.415 4.373 ( 0.744 1.289 0.962) 1.772 4.486 ( -0.419 -0.726 -0.486) 0.969 4.530 ( -1.785 -3.091 0.816) 3.662 4.813 ( 4.935 8.548 3.540) 10.486 5.211 ( 4.472 7.746 -4.572) 10.046 5.351 ( 2.736 4.738 6.119) 8.209 5.382 ( -0.397 -0.687 -4.322) 4.395 5.482 ( 4.066 7.043 8.610) 11.844 5.640 ( -1.897 -3.285 5.939) 7.047 5.777 ( 0.093 0.161 1.585) 1.595 5.819 ( -2.296 -3.977 -3.261) 5.633 6.019 ( -3.432 -5.945 7.567) 10.216 6.075 ( 1.458 2.525 -6.118) 6.778 6.351 ( -3.950 -6.842 -7.253) 10.724 6.407 ( 3.391 5.874 -5.071) 8.468 6.571 ( 4.179 7.238 -5.877) 10.217 6.761 ( 6.093 10.553 -1.567) 12.286 6.835 ( -0.635 -1.100 0.781) 1.491 6.987 ( -0.107 -0.185 -8.246) 8.249 7.109 ( -2.255 -3.905 4.464) 6.345 7.210 ( 4.252 7.365 -4.991) 9.861 7.241 ( -6.365 -11.024 -4.887) 13.635 7.458 ( 3.980 6.893 -5.324) 9.576 7.554 ( 1.451 2.514 -3.875) 4.841 7.556 ( 1.511 2.617 -0.712) 3.104 7.913 ( -1.319 -2.284 -1.555) 3.062 7.999 ( -2.865 -4.963 -0.098) 5.731 8.032 ( 1.611 2.790 -0.165) 3.226 8.202 ( 1.015 1.758 -3.827) 4.332 8.350 ( -3.030 -5.248 -6.460) 8.858 8.358 ( -3.422 -5.928 -3.759) 7.809 8.516 ( -1.199 -2.076 -1.510) 2.833 8.643 ( -2.327 -4.030 -4.495) 6.470 8.888 ( -0.089 -0.155 2.551) 2.557 8.899 ( 0.411 0.712 6.145) 6.200 8.958 ( -0.017 -0.030 2.812) 2.812 9.000 ( 1.531 2.651 5.665) 6.439 9.582 ( -0.929 -1.609 10.914) 11.071 9.583 ( 2.651 4.591 8.295) 9.844 9.857 ( -2.591 -4.488 4.319) 6.746 10.268 ( -2.440 -4.226 -8.516) 9.816 10.739 ( 1.836 3.180 3.402) 5.006 10.800 ( 0.169 0.292 3.590) 3.606 12.383 ( 0.538 0.932 2.178) 2.429 12.465 ( -1.485 -2.573 -0.353) 2.992 12.682 ( 2.195 3.802 11.920) 12.703 13.376 ( 5.961 10.325 -10.539) 15.912 13.616 ( -1.946 -3.370 -1.547) 4.187 13.851 ( -5.734 -9.932 -10.602) 15.618 15.554 ( 0.110 0.190 5.913) 5.917 15.597 ( -0.897 -1.554 5.235) 5.534 ======================= Grid point 239 (40/50) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( -1.228 2.127 3.085) 3.943 2.437 ( -2.314 4.007 9.565) 10.625 2.519 ( -0.003 0.005 -0.512) 0.512 2.625 ( 1.681 -2.911 8.740) 9.364 3.051 ( 0.158 -0.274 -4.596) 4.607 3.064 ( 1.220 -2.113 -0.683) 2.534 3.452 ( -0.633 1.096 4.046) 4.239 3.465 ( -0.043 0.075 2.807) 2.809 3.595 ( -3.716 6.437 -4.879) 8.891 3.685 ( 0.217 -0.375 1.048) 1.134 3.693 ( 0.584 -1.012 0.789) 1.410 3.854 ( -0.842 1.458 -16.238) 16.325 4.038 ( 0.932 -1.614 -3.790) 4.223 4.069 ( 3.196 -5.535 -4.516) 7.826 4.365 ( -0.319 0.553 -1.325) 1.471 4.374 ( 0.640 -1.108 -0.863) 1.543 4.491 ( 1.696 -2.937 -0.688) 3.461 4.494 ( 0.261 -0.453 0.866) 1.012 4.983 ( -2.786 4.826 3.049) 6.352 5.176 ( 1.860 -3.222 2.507) 4.486 5.378 ( -1.976 3.423 0.688) 4.012 5.458 ( -0.168 0.291 1.606) 1.641 5.534 ( 0.388 -0.672 2.129) 2.266 5.628 ( -2.634 4.563 5.626) 7.708 5.728 ( -0.095 0.165 -0.207) 0.282 5.824 ( 3.725 -6.452 -4.364) 8.635 5.941 ( -2.140 3.706 15.270) 15.858 6.145 ( -0.450 0.780 -2.877) 3.014 6.227 ( 1.796 -3.111 -8.553) 9.277 6.463 ( -2.755 4.772 -6.324) 8.388 6.740 ( -1.594 2.762 3.989) 5.107 6.774 ( -2.338 4.050 -7.932) 9.208 6.926 ( 0.747 -1.294 -10.031) 10.142 6.949 ( -1.674 2.899 -4.562) 5.658 7.040 ( 4.042 -7.000 7.904) 11.305 7.074 ( 2.761 -4.782 0.934) 5.600 7.306 ( -2.310 4.002 -6.403) 7.896 7.531 ( -3.488 6.041 -5.997) 9.199 7.586 ( 0.337 -0.584 -0.419) 0.794 7.595 ( -0.514 0.890 -6.873) 6.950 7.917 ( 0.843 -1.460 -0.011) 1.685 7.921 ( 2.282 -3.952 -2.240) 5.084 8.091 ( -2.042 3.536 1.031) 4.211 8.193 ( -1.649 2.856 -7.097) 7.826 8.262 ( 1.455 -2.520 -4.130) 5.052 8.304 ( 4.222 -7.312 -6.835) 10.863 8.529 ( 0.334 -0.579 -2.130) 2.232 8.573 ( 0.865 -1.499 -2.675) 3.186 8.885 ( -0.061 0.105 2.634) 2.637 8.925 ( 0.242 -0.419 2.546) 2.592 8.944 ( -1.924 3.333 8.207) 9.064 9.020 ( 1.134 -1.964 6.793) 7.162 9.563 ( -0.901 1.560 9.550) 9.718 9.691 ( -1.208 2.093 7.530) 7.909 9.759 ( -0.460 0.797 3.362) 3.486 10.227 ( 3.252 -5.633 -8.687) 10.852 10.772 ( -1.370 2.374 3.951) 4.809 10.802 ( 0.138 -0.240 4.151) 4.161 12.401 ( -0.400 0.693 1.373) 1.589 12.430 ( 0.681 -1.179 0.518) 1.457 12.722 ( -0.727 1.258 13.302) 13.381 13.514 ( -3.307 5.728 -7.929) 10.325 13.581 ( 0.685 -1.186 -3.795) 4.035 13.715 ( 3.289 -5.697 -12.680) 14.284 15.559 ( -0.310 0.537 5.810) 5.843 15.578 ( 0.510 -0.883 5.469) 5.563 ======================= Grid point 292 (41/50) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 0.000 0.000 21.936) 21.936 2.041 ( 0.000 0.000 21.936) 21.936 2.452 ( -0.000 0.000 -21.435) 21.435 2.452 ( -0.000 0.000 -21.435) 21.435 3.416 ( 0.000 0.000 3.237) 3.237 3.484 ( 0.000 -0.000 -3.861) 3.861 3.532 ( 0.000 0.000 1.334) 1.334 3.532 ( -0.000 0.000 1.334) 1.334 3.590 ( -0.000 -0.000 -4.029) 4.029 3.590 ( 0.000 0.000 -4.029) 4.029 3.709 ( -0.000 -0.000 17.524) 17.524 3.853 ( 0.000 -0.000 -0.902) 0.902 4.310 ( -0.000 0.000 11.562) 11.562 4.310 ( -0.000 0.000 11.562) 11.562 4.501 ( 0.000 -0.000 -6.656) 6.656 4.501 ( 0.000 0.000 -6.656) 6.656 4.725 ( 0.000 0.000 -2.923) 2.923 4.725 ( 0.000 0.000 -2.923) 2.923 4.727 ( -0.000 0.000 -1.333) 1.333 4.727 ( 0.000 -0.000 -1.333) 1.333 4.815 ( 0.000 -0.000 12.618) 12.618 5.054 ( 0.000 0.000 -9.470) 9.470 5.593 ( 0.000 0.000 7.566) 7.566 5.593 ( 0.000 -0.000 7.566) 7.566 5.662 ( 0.000 0.000 19.767) 19.767 5.717 ( 0.000 -0.000 1.003) 1.003 5.752 ( -0.000 0.000 -9.442) 9.442 5.752 ( -0.000 0.000 -9.442) 9.442 5.874 ( 0.000 0.000 -14.930) 14.930 6.031 ( 0.000 0.000 -18.713) 18.713 6.454 ( -0.000 0.000 1.067) 1.067 6.454 ( -0.000 0.000 1.067) 1.067 6.521 ( 0.000 0.000 -5.513) 5.513 6.521 ( -0.000 0.000 -5.513) 5.513 6.909 ( 0.000 -0.000 11.623) 11.623 7.189 ( 0.000 -0.000 -18.137) 18.137 7.355 ( -0.000 -0.000 5.695) 5.695 7.355 ( 0.000 -0.000 5.695) 5.695 7.462 ( 0.000 0.000 -5.090) 5.090 7.462 ( 0.000 0.000 -5.090) 5.090 8.201 ( 0.000 0.000 4.172) 4.172 8.201 ( 0.000 0.000 4.172) 4.172 8.265 ( 0.000 0.000 -2.349) 2.349 8.265 ( 0.000 0.000 -2.349) 2.349 8.619 ( 0.000 -0.000 0.664) 0.664 8.627 ( 0.000 0.000 -0.142) 0.142 8.739 ( -0.000 0.000 5.157) 5.157 8.794 ( 0.000 0.000 -0.667) 0.667 8.852 ( -0.000 -0.000 4.191) 4.191 8.852 ( 0.000 0.000 4.191) 4.191 8.912 ( -0.000 0.000 -1.968) 1.968 8.912 ( 0.000 0.000 -1.968) 1.968 9.998 ( -0.000 -0.000 10.528) 10.528 9.998 ( 0.000 -0.000 10.528) 10.528 10.196 ( 0.000 0.000 -10.034) 10.034 10.196 ( 0.000 0.000 -10.034) 10.034 10.442 ( 0.000 0.000 11.273) 11.273 10.649 ( 0.000 0.000 -10.341) 10.341 12.467 ( 0.000 0.000 4.669) 4.669 12.467 ( -0.000 0.000 4.669) 4.669 12.554 ( 0.000 0.000 -4.417) 4.417 12.554 ( 0.000 -0.000 -4.417) 4.417 14.027 ( 0.000 0.000 9.852) 9.852 14.221 ( 0.000 -0.000 -10.449) 10.449 15.694 ( 0.000 0.000 4.714) 4.714 15.762 ( 0.000 0.000 -2.356) 2.356 ======================= Grid point 293 (42/50) ======================= q-point: ( 0.12 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( 3.733 2.155 21.020) 21.457 2.120 ( 6.840 3.949 21.272) 22.691 2.479 ( 2.342 1.352 -20.691) 20.866 2.518 ( 5.593 3.229 -20.516) 21.508 3.286 ( -10.262 -5.925 2.169) 12.047 3.337 ( -5.711 -3.297 -2.413) 7.022 3.492 ( -2.990 -1.726 3.755) 5.101 3.569 ( -1.873 -1.081 -4.302) 4.815 3.679 ( 5.970 3.447 0.921) 6.954 3.719 ( 9.079 5.241 -3.142) 10.944 3.779 ( 4.619 2.667 12.089) 13.214 3.873 ( 0.849 0.490 0.119) 0.987 4.222 ( -6.729 -3.885 7.088) 10.518 4.265 ( -3.715 -2.145 8.390) 9.423 4.329 ( -10.185 -5.880 -3.461) 12.259 4.394 ( -7.542 -4.354 -4.502) 9.804 4.622 ( -4.495 -2.595 3.806) 6.436 4.696 ( -0.001 -0.000 3.247) 3.247 4.711 ( -3.205 -1.851 -5.218) 6.397 4.794 ( 3.242 1.872 -6.690) 7.666 4.949 ( 8.648 4.993 11.122) 14.947 5.176 ( 7.345 4.241 -10.092) 13.183 5.517 ( -4.302 -2.484 6.423) 8.120 5.593 ( -2.013 -1.162 0.890) 2.489 5.620 ( 3.040 1.755 6.133) 7.067 5.696 ( 2.501 1.444 -2.169) 3.612 5.909 ( 8.645 4.991 -6.535) 11.931 5.939 ( 10.930 6.311 5.732) 13.862 5.960 ( 7.299 4.214 -10.899) 13.778 6.157 ( 6.673 3.853 -13.673) 15.695 6.451 ( -0.216 -0.125 1.795) 1.812 6.471 ( 3.334 1.925 1.069) 3.995 6.535 ( 1.073 0.620 -6.496) 6.613 6.545 ( 2.238 1.292 -6.030) 6.560 6.934 ( 2.190 1.264 10.543) 10.841 7.194 ( 0.283 0.164 -17.153) 17.156 7.324 ( -2.625 -1.515 5.900) 6.633 7.369 ( 1.416 0.817 5.546) 5.782 7.434 ( -2.370 -1.368 -5.109) 5.796 7.473 ( 0.885 0.511 -4.734) 4.843 8.137 ( -4.625 -2.670 3.942) 6.637 8.196 ( -0.506 -0.292 4.316) 4.355 8.210 ( -4.296 -2.480 -3.372) 5.998 8.260 ( -0.818 -0.472 -2.036) 2.245 8.628 ( -0.535 -0.309 2.308) 2.389 8.647 ( -8.862 -5.116 4.010) 10.990 8.656 ( 2.182 1.260 -0.620) 2.595 8.697 ( -4.238 -2.447 -0.320) 4.904 8.863 ( 1.223 0.706 3.951) 4.196 8.890 ( -0.109 -0.063 1.837) 1.841 8.918 ( 1.383 0.799 -0.863) 1.815 8.927 ( 1.151 0.665 -2.562) 2.886 9.927 ( -5.837 -3.370 10.238) 12.257 9.994 ( -0.249 -0.144 11.426) 11.429 10.093 ( -7.300 -4.215 -6.409) 10.589 10.205 ( 0.830 0.479 -10.566) 10.610 10.530 ( 5.767 3.329 7.052) 9.699 10.681 ( 2.592 1.496 -7.984) 8.526 12.459 ( -0.683 -0.394 4.428) 4.498 12.523 ( 4.867 2.810 5.668) 7.981 12.541 ( -1.151 -0.665 -4.121) 4.330 12.632 ( 6.697 3.867 -5.834) 9.687 13.982 ( -4.012 -2.316 9.035) 10.153 14.163 ( -5.138 -2.966 -9.912) 11.552 15.683 ( -0.928 -0.536 4.438) 4.565 15.743 ( -1.613 -0.931 -1.707) 2.526 ======================= Grid point 294 (43/50) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 6.113 3.529 18.408) 19.715 2.322 ( 10.966 6.331 19.231) 23.026 2.546 ( 3.432 1.982 -18.480) 18.900 2.677 ( 8.402 4.851 -17.621) 20.115 3.051 ( -10.654 -6.151 6.537) 13.932 3.199 ( -6.493 -3.749 -8.066) 11.013 3.398 ( -6.088 -3.515 5.839) 9.138 3.507 ( -3.944 -2.277 -5.284) 6.975 3.775 ( -7.119 -4.110 3.153) 8.805 3.785 ( 2.419 1.397 4.482) 5.281 3.815 ( -6.168 -3.561 -1.305) 7.241 3.860 ( 1.734 1.001 -3.067) 3.663 4.145 ( 1.996 1.152 6.833) 7.212 4.200 ( -0.088 -0.051 3.764) 3.766 4.227 ( 1.957 1.130 -2.175) 3.136 4.261 ( -3.060 -1.767 -2.575) 4.372 4.553 ( -2.042 -1.179 3.689) 4.378 4.623 ( -3.943 -2.277 -4.347) 6.295 4.739 ( 4.269 2.465 5.589) 7.453 4.874 ( 4.231 2.443 -7.718) 9.134 5.145 ( 9.108 5.258 9.637) 14.265 5.307 ( 4.637 2.677 -6.873) 8.712 5.457 ( -1.251 -0.722 6.270) 6.434 5.573 ( -0.196 -0.113 -5.478) 5.482 5.724 ( 5.725 3.305 5.800) 8.794 5.818 ( 7.358 4.248 -2.364) 8.819 6.078 ( 6.445 3.721 -2.968) 8.012 6.118 ( 2.916 1.683 2.997) 4.507 6.149 ( 8.245 4.760 -7.292) 11.992 6.180 ( -2.952 -1.704 -2.979) 4.527 6.447 ( 0.072 0.041 2.793) 2.794 6.566 ( 1.829 1.056 -8.688) 8.941 6.628 ( 7.237 4.178 -1.832) 8.555 6.657 ( 9.375 5.413 -4.398) 11.685 6.995 ( 2.835 1.637 6.445) 7.228 7.189 ( -0.936 -0.540 -14.173) 14.214 7.259 ( -2.415 -1.394 6.646) 7.208 7.382 ( -1.487 -0.858 -5.739) 5.991 7.417 ( 2.557 1.476 4.841) 5.670 7.499 ( 1.445 0.834 -3.264) 3.666 8.040 ( -3.754 -2.167 2.974) 5.257 8.111 ( -4.170 -2.408 -4.318) 6.468 8.157 ( -4.304 -2.485 4.377) 6.623 8.212 ( -2.946 -1.701 -0.627) 3.459 8.475 ( -5.702 -3.292 2.616) 7.084 8.561 ( -7.034 -4.061 -5.696) 9.920 8.589 ( -2.884 -1.665 5.600) 6.515 8.676 ( -0.756 -0.437 -3.399) 3.509 8.902 ( 1.461 0.844 3.264) 3.675 8.902 ( 2.004 1.157 2.966) 3.762 8.941 ( 1.011 0.584 -0.584) 1.305 8.953 ( 1.036 0.598 -2.306) 2.598 9.773 ( -7.402 -4.274 9.312) 12.640 9.916 ( -8.450 -4.878 -5.187) 11.050 9.992 ( 0.159 0.092 13.214) 13.215 10.229 ( 1.247 0.720 -11.589) 11.678 10.649 ( 4.712 2.721 5.305) 7.600 10.745 ( 2.942 1.698 -4.275) 5.460 12.441 ( -0.859 -0.496 3.673) 3.804 12.507 ( -1.809 -1.044 -3.229) 3.845 12.667 ( 7.746 4.472 8.124) 12.084 12.824 ( 10.158 5.865 -8.561) 14.521 13.858 ( -6.949 -4.012 6.784) 10.508 14.006 ( -8.805 -5.083 -8.630) 13.336 15.660 ( -1.022 -0.590 3.840) 4.017 15.702 ( -1.813 -1.047 -0.463) 2.144 ======================= Grid point 295 (44/50) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 6.287 3.630 14.006) 15.776 2.585 ( 12.505 7.220 16.067) 21.602 2.603 ( 0.633 0.365 -11.739) 11.762 2.851 ( -6.194 -3.576 7.136) 10.104 2.871 ( 8.734 5.043 -12.177) 15.811 3.067 ( -5.000 -2.887 -12.205) 13.502 3.214 ( -9.976 -5.760 7.717) 13.865 3.368 ( -9.148 -5.281 -7.636) 13.034 3.612 ( -4.973 -2.871 1.687) 5.984 3.680 ( -4.456 -2.572 -5.783) 7.741 3.776 ( -2.066 -1.193 3.719) 4.418 3.810 ( -3.762 -2.172 0.081) 4.345 4.218 ( 2.412 1.393 6.774) 7.324 4.244 ( 1.664 0.961 1.702) 2.567 4.273 ( 3.071 1.773 -0.665) 3.608 4.309 ( 3.368 1.945 -2.612) 4.685 4.532 ( 0.041 0.024 -0.041) 0.063 4.567 ( -0.778 -0.449 -3.572) 3.683 4.880 ( 7.661 4.423 3.387) 9.473 4.975 ( 4.291 2.477 -5.874) 7.685 5.337 ( 7.454 4.304 4.922) 9.915 5.392 ( 3.006 1.735 -1.748) 3.886 5.445 ( -0.423 -0.244 5.629) 5.650 5.578 ( 0.805 0.465 -8.054) 8.108 5.846 ( 4.986 2.879 8.047) 9.894 5.960 ( 4.385 2.532 -1.660) 5.328 6.029 ( -6.708 -3.873 4.635) 9.026 6.135 ( -2.738 -1.581 -5.934) 6.724 6.177 ( 2.835 1.637 4.231) 5.350 6.269 ( 1.562 0.902 0.135) 1.809 6.486 ( 4.258 2.459 -2.222) 5.396 6.615 ( 2.032 1.173 -12.022) 12.249 6.774 ( 4.967 2.868 1.125) 5.845 6.818 ( 3.743 2.161 -2.955) 5.235 7.040 ( 1.239 0.715 1.476) 2.055 7.152 ( -2.282 -1.318 -10.602) 10.925 7.253 ( 1.979 1.143 8.133) 8.448 7.395 ( 2.379 1.374 -6.520) 7.075 7.451 ( 0.200 0.116 5.553) 5.558 7.536 ( 1.683 0.972 -2.979) 3.557 7.981 ( -1.419 -0.819 1.646) 2.322 8.035 ( -2.732 -1.577 -3.894) 5.012 8.036 ( -4.213 -2.433 4.514) 6.637 8.139 ( -4.287 -2.475 -5.466) 7.374 8.388 ( -2.021 -1.167 1.928) 3.028 8.447 ( -3.225 -1.862 -3.682) 5.237 8.522 ( -2.469 -1.426 5.465) 6.164 8.626 ( -3.235 -1.868 -5.237) 6.433 8.938 ( 1.482 0.856 3.506) 3.901 8.940 ( 1.253 0.724 2.172) 2.610 8.969 ( 0.424 0.245 -0.889) 1.015 8.981 ( 2.447 1.413 -0.856) 2.952 9.629 ( -5.025 -2.901 6.993) 9.087 9.739 ( -7.017 -4.051 -4.240) 9.145 10.000 ( 0.452 0.261 14.429) 14.438 10.255 ( 0.944 0.545 -12.308) 12.356 10.730 ( 2.529 1.460 5.050) 5.833 10.799 ( 1.743 1.006 -1.891) 2.762 12.426 ( -0.357 -0.206 2.438) 2.473 12.468 ( -1.585 -0.915 -1.853) 2.605 12.838 ( 7.017 4.051 11.317) 13.919 13.050 ( 9.555 5.516 -10.934) 15.533 13.698 ( -6.780 -3.915 3.613) 8.623 13.800 ( -8.979 -5.184 -7.138) 12.588 15.642 ( -0.501 -0.289 3.254) 3.305 15.670 ( -1.066 -0.616 0.528) 1.339 ======================= Grid point 296 (45/50) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -0.000 -0.000 8.377) 8.377 2.574 ( 0.000 0.000 3.196) 3.196 2.800 ( 0.000 0.000 -1.326) 1.326 2.804 ( 0.000 0.000 13.566) 13.566 2.945 ( 0.000 0.000 6.709) 6.709 3.005 ( 0.000 0.000 -13.469) 13.469 3.126 ( 0.000 0.000 -2.462) 2.462 3.172 ( 0.000 0.000 -12.789) 12.789 3.564 ( 0.000 0.000 0.935) 0.935 3.632 ( 0.000 0.000 -6.880) 6.880 3.747 ( 0.000 0.000 2.860) 2.860 3.762 ( -0.000 -0.000 1.032) 1.032 4.240 ( 0.000 0.000 6.636) 6.636 4.264 ( 0.000 0.000 3.130) 3.130 4.313 ( 0.000 0.000 -1.141) 1.141 4.344 ( 0.000 0.000 -3.684) 3.684 4.537 ( 0.000 0.000 -0.748) 0.748 4.568 ( 0.000 0.000 -3.798) 3.798 5.003 ( 0.000 0.000 -1.009) 1.009 5.015 ( -0.000 -0.000 -1.880) 1.880 5.419 ( -0.000 -0.000 1.143) 1.143 5.433 ( 0.000 0.000 6.230) 6.230 5.436 ( 0.000 0.000 -0.186) 0.186 5.598 ( 0.000 0.000 -11.234) 11.234 5.917 ( 0.000 0.000 8.160) 8.160 5.934 ( 0.000 0.000 8.458) 8.458 5.994 ( -0.000 -0.000 2.681) 2.681 6.092 ( 0.000 0.000 -8.353) 8.353 6.235 ( -0.000 -0.000 9.069) 9.069 6.243 ( 0.000 0.000 3.367) 3.367 6.574 ( 0.000 0.000 -8.338) 8.338 6.624 ( 0.000 0.000 -11.955) 11.955 6.837 ( -0.000 -0.000 -0.765) 0.765 6.838 ( 0.000 0.000 -0.465) 0.465 7.054 ( -0.000 -0.000 -0.757) 0.757 7.116 ( 0.000 0.000 -7.857) 7.857 7.293 ( 0.000 0.000 8.832) 8.832 7.433 ( 0.000 0.000 -5.866) 5.866 7.448 ( 0.000 0.000 5.744) 5.744 7.554 ( 0.000 0.000 -4.560) 4.560 7.974 ( 0.000 0.000 0.011) 0.011 7.995 ( -0.000 -0.000 -2.178) 2.178 8.004 ( 0.000 0.000 2.044) 2.044 8.068 ( 0.000 0.000 -4.773) 4.773 8.390 ( 0.000 0.000 -0.275) 0.275 8.394 ( -0.000 -0.000 -0.523) 0.523 8.498 ( 0.000 0.000 3.300) 3.300 8.576 ( -0.000 -0.000 -4.880) 4.880 8.954 ( 0.000 0.000 1.780) 1.780 8.958 ( 0.000 0.000 4.377) 4.377 8.973 ( 0.000 0.000 -0.094) 0.094 9.015 ( 0.000 0.000 -1.355) 1.355 9.574 ( 0.000 0.000 4.523) 4.523 9.648 ( 0.000 0.000 -2.931) 2.931 10.006 ( 0.000 0.000 14.763) 14.763 10.266 ( 0.000 0.000 -12.533) 12.533 10.758 ( 0.000 0.000 5.037) 5.037 10.818 ( 0.000 0.000 -1.089) 1.089 12.424 ( 0.000 0.000 1.461) 1.461 12.447 ( 0.000 0.000 -0.816) 0.816 12.928 ( 0.000 0.000 13.533) 13.533 13.180 ( 0.000 0.000 -12.573) 12.573 13.609 ( 0.000 0.000 1.491) 1.491 13.678 ( 0.000 0.000 -5.888) 5.888 15.637 ( 0.000 0.000 2.964) 2.964 15.657 ( 0.000 0.000 0.939) 0.939 ======================= Grid point 302 (46/50) ======================= q-point: ( 0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( 3.617 6.265 18.771) 20.117 2.243 ( 4.881 8.453 19.539) 21.842 2.536 ( 2.496 4.324 -18.459) 19.122 2.623 ( 4.202 7.278 -18.542) 20.358 3.139 ( -5.317 -9.210 3.242) 11.118 3.197 ( -5.053 -8.752 -1.481) 10.214 3.478 ( -0.539 -0.934 1.275) 1.670 3.541 ( -1.147 -1.986 -4.500) 5.050 3.740 ( 0.875 1.516 5.917) 6.170 3.808 ( -0.533 -0.923 -1.922) 2.198 3.829 ( -0.175 -0.304 3.256) 3.275 3.866 ( 0.317 0.550 -0.996) 1.181 4.138 ( -2.413 -4.179 4.466) 6.575 4.147 ( -3.733 -6.465 2.479) 7.867 4.260 ( -0.688 -1.192 0.150) 1.384 4.281 ( -1.253 -2.170 -2.275) 3.384 4.595 ( -1.101 -1.908 5.564) 5.984 4.651 ( -1.229 -2.129 1.062) 2.678 4.738 ( -0.698 -1.209 -1.157) 1.813 4.778 ( 1.884 3.263 -6.138) 7.202 5.115 ( 6.067 10.509 8.569) 14.855 5.276 ( 2.989 5.177 -7.183) 9.345 5.485 ( -0.574 -0.995 5.555) 5.672 5.574 ( 0.298 0.516 -2.773) 2.836 5.700 ( 3.463 5.998 3.748) 7.875 5.750 ( 2.460 4.261 -1.666) 5.195 6.053 ( 4.662 8.074 -6.223) 11.210 6.056 ( 3.197 5.537 -3.990) 7.537 6.129 ( 5.938 10.284 2.763) 12.192 6.232 ( 1.221 2.114 -5.203) 5.747 6.407 ( -0.968 -1.676 1.128) 2.240 6.484 ( -1.723 -2.985 -6.212) 7.104 6.618 ( 6.240 10.808 -2.325) 12.694 6.655 ( 4.539 7.862 -5.743) 10.742 6.969 ( 1.102 1.909 8.071) 8.367 7.185 ( -0.906 -1.569 -14.796) 14.907 7.293 ( -0.851 -1.473 5.751) 5.997 7.372 ( -0.038 -0.066 2.218) 2.220 7.424 ( 0.456 0.790 -2.599) 2.755 7.482 ( 0.411 0.711 -3.640) 3.732 8.064 ( -2.414 -4.181 3.229) 5.808 8.135 ( -2.602 -4.507 -3.824) 6.458 8.185 ( -0.655 -1.134 3.503) 3.740 8.226 ( -2.296 -3.977 0.065) 4.593 8.506 ( -4.341 -7.519 3.532) 9.373 8.573 ( -4.379 -7.584 0.500) 8.772 8.626 ( -1.480 -2.563 -0.900) 3.093 8.676 ( -0.289 -0.501 -2.730) 2.791 8.879 ( 1.237 2.143 2.990) 3.881 8.922 ( 0.482 0.835 -1.350) 1.659 8.929 ( 0.928 1.607 1.683) 2.505 8.946 ( 0.793 1.374 -0.089) 1.589 9.838 ( -3.334 -5.774 9.598) 11.686 9.925 ( -3.389 -5.871 6.124) 9.136 10.033 ( -1.404 -2.431 0.926) 2.956 10.193 ( -0.581 -1.006 -10.585) 10.649 10.626 ( 3.338 5.781 5.047) 8.369 10.729 ( 1.851 3.207 -5.056) 6.267 12.446 ( -0.507 -0.879 3.899) 4.029 12.516 ( -0.979 -1.696 -3.344) 3.876 12.623 ( 4.198 7.272 7.203) 11.062 12.766 ( 5.555 9.621 -7.817) 13.584 13.897 ( -3.693 -6.396 7.502) 10.528 14.055 ( -4.679 -8.105 -9.009) 12.990 15.666 ( -0.626 -1.084 4.006) 4.197 15.713 ( -1.101 -1.907 -0.788) 2.339 ======================= Grid point 303 (47/50) ======================= q-point: ( 0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( 4.227 6.832 14.585) 16.651 2.427 ( 9.241 4.382 13.175) 16.678 2.622 ( 1.886 4.461 -11.158) 12.164 2.759 ( 4.283 1.980 -12.043) 12.935 2.973 ( -5.705 -0.267 3.809) 6.865 3.057 ( -1.880 -7.477 -2.285) 8.042 3.416 ( -9.472 3.414 0.164) 10.070 3.483 ( -5.851 -0.028 -5.162) 7.802 3.641 ( -5.484 -7.821 1.677) 9.698 3.682 ( -2.800 -8.417 -2.834) 9.312 3.817 ( -2.101 0.136 3.873) 4.408 3.867 ( -3.698 -1.036 -0.814) 3.925 4.074 ( 3.640 -5.836 2.079) 7.186 4.116 ( 6.111 -6.098 -1.912) 8.842 4.299 ( 0.547 4.412 2.083) 4.910 4.329 ( 2.774 4.771 -0.502) 5.542 4.538 ( -2.454 -2.094 2.315) 3.971 4.580 ( -3.093 -2.632 -1.977) 4.516 4.795 ( 7.026 3.106 4.211) 8.760 4.903 ( 6.580 5.215 -6.569) 10.661 5.311 ( 4.635 9.518 5.021) 11.717 5.363 ( 2.512 2.907 -1.447) 4.105 5.488 ( -0.515 3.766 5.179) 6.424 5.591 ( 0.266 2.067 -5.393) 5.782 5.805 ( 2.447 3.871 3.817) 5.961 5.859 ( 6.749 0.737 -0.481) 6.806 6.087 ( -2.687 -2.798 2.928) 4.860 6.154 ( 0.442 -0.226 -2.904) 2.946 6.216 ( -2.149 7.015 0.936) 7.396 6.281 ( 0.942 4.921 -3.626) 6.185 6.422 ( 2.619 -0.903 -0.316) 2.788 6.518 ( 9.140 1.082 -7.412) 11.817 6.789 ( 0.768 7.348 -2.021) 7.659 6.812 ( 3.683 7.573 -3.554) 9.141 7.011 ( 3.307 1.522 3.114) 4.791 7.145 ( -0.511 -2.653 -10.972) 11.300 7.272 ( -1.405 1.075 5.738) 6.005 7.376 ( 0.451 -0.090 -3.075) 3.109 7.460 ( 1.009 3.156 1.586) 3.674 7.512 ( 2.182 1.018 -2.061) 3.169 7.998 ( -1.756 -2.029 2.210) 3.476 8.055 ( -2.548 -3.094 -3.138) 5.090 8.091 ( -5.937 -4.769 4.163) 8.679 8.160 ( -1.286 -3.306 -1.685) 3.927 8.389 ( -3.931 -6.083 -0.185) 7.245 8.422 ( -1.745 -7.486 -2.290) 8.021 8.569 ( -2.435 -1.968 1.906) 3.666 8.634 ( -2.001 -3.547 -4.109) 5.785 8.925 ( 0.763 1.280 2.021) 2.511 8.946 ( 1.450 1.151 0.321) 1.879 8.960 ( 0.347 3.305 1.845) 3.801 8.981 ( 1.664 2.566 0.152) 3.062 9.715 ( -6.570 -1.504 8.113) 10.548 9.813 ( -4.177 -4.683 -0.165) 6.277 9.983 ( -1.527 -1.872 8.671) 9.001 10.185 ( 2.860 -4.749 -10.795) 12.135 10.725 ( 2.262 4.656 4.096) 6.601 10.789 ( 1.704 2.659 -2.143) 3.816 12.430 ( -0.478 -0.572 2.906) 3.000 12.480 ( -1.316 -1.608 -2.317) 3.113 12.783 ( 5.974 7.243 10.069) 13.767 12.974 ( 7.923 9.381 -10.111) 15.906 13.751 ( -5.667 -6.853 4.764) 10.088 13.870 ( -7.300 -8.777 -7.682) 13.760 15.647 ( -0.537 -0.624 3.413) 3.511 15.678 ( -1.055 -1.300 0.264) 1.695 ======================= Grid point 304 (48/50) ======================= q-point: ( 0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 3.273 4.905 9.176) 10.907 2.576 ( 2.911 -1.641 -1.093) 3.516 2.658 ( 3.908 -1.678 8.884) 9.849 2.746 ( -0.377 -4.900 -1.983) 5.300 3.000 ( 0.231 3.939 2.182) 4.509 3.049 ( 4.705 3.624 -3.491) 6.890 3.255 ( -13.089 8.053 -3.528) 15.768 3.321 ( -12.200 1.901 -7.916) 14.667 3.549 ( -0.082 -2.805 0.993) 2.976 3.614 ( 0.548 -3.250 -6.372) 7.174 3.765 ( -2.008 -0.763 2.988) 3.680 3.782 ( -3.049 -1.288 0.919) 3.435 4.115 ( 6.520 -6.457 2.925) 9.631 4.164 ( 5.863 -7.959 -1.739) 10.037 4.335 ( 0.833 1.511 1.075) 2.033 4.370 ( -1.005 0.491 -1.651) 1.994 4.511 ( 1.046 -1.512 0.465) 1.897 4.538 ( 0.871 -2.671 -2.082) 3.497 4.965 ( 6.625 4.089 2.928) 8.318 5.044 ( 1.053 7.199 -5.048) 8.855 5.371 ( -0.082 -1.967 2.679) 3.325 5.430 ( 1.481 2.957 -1.884) 3.806 5.518 ( -2.232 4.562 4.204) 6.593 5.635 ( 0.594 4.456 -7.432) 8.686 5.844 ( 1.026 -3.377 8.518) 9.221 5.928 ( 3.730 -2.561 1.962) 4.932 6.016 ( -2.895 1.786 4.729) 5.825 6.123 ( -1.649 -0.191 -3.290) 3.685 6.246 ( -1.221 4.182 3.671) 5.697 6.284 ( -2.242 1.082 2.312) 3.397 6.542 ( 7.189 4.182 -4.712) 9.559 6.642 ( 0.255 1.913 -11.554) 11.714 6.812 ( 0.630 0.802 1.025) 1.445 6.856 ( -1.815 0.107 -3.603) 4.036 7.088 ( 0.214 4.588 -1.033) 4.708 7.128 ( -0.944 0.719 -5.645) 5.768 7.277 ( 1.658 -0.231 7.380) 7.567 7.386 ( 1.362 -2.038 -2.589) 3.566 7.495 ( -0.680 3.814 1.016) 4.005 7.553 ( 0.703 1.068 -2.997) 3.258 7.966 ( 0.964 -2.342 2.234) 3.377 7.998 ( -0.818 -1.698 -0.611) 1.981 8.008 ( -1.399 -0.388 -0.286) 1.480 8.076 ( -3.785 -3.191 -5.962) 7.749 8.311 ( 2.213 -5.610 1.752) 6.280 8.360 ( 0.907 -5.787 -2.783) 6.485 8.530 ( -0.461 -0.112 0.654) 0.808 8.562 ( -2.015 -3.179 -2.767) 4.671 8.938 ( 0.599 -0.390 2.220) 2.332 8.962 ( 0.566 -0.747 -0.182) 0.955 8.995 ( -0.723 4.033 4.188) 5.859 9.044 ( 0.294 4.295 -0.677) 4.357 9.624 ( -4.201 2.420 5.464) 7.305 9.708 ( -5.281 1.152 -2.935) 6.151 9.958 ( 2.091 -4.573 12.898) 13.843 10.190 ( 4.094 -6.668 -11.186) 13.651 10.782 ( -0.186 3.428 3.857) 5.163 10.827 ( 0.209 1.738 -0.569) 1.841 12.423 ( 0.050 -0.095 1.661) 1.664 12.449 ( -0.731 -0.954 -0.991) 1.557 12.925 ( 2.928 4.640 13.276) 14.365 13.172 ( 4.707 6.813 -12.296) 14.825 13.612 ( -2.989 -4.671 1.594) 5.770 13.683 ( -4.355 -6.737 -6.035) 10.039 15.638 ( -0.148 -0.129 2.901) 2.908 15.657 ( -0.337 -0.653 0.996) 1.238 ======================= Grid point 311 (49/50) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 3.118 5.401 7.901) 10.066 2.506 ( 2.218 3.842 5.235) 6.862 2.638 ( -1.320 -2.287 0.534) 2.694 2.743 ( -1.343 -2.326 -2.931) 3.975 3.007 ( 1.075 1.863 0.986) 2.366 3.026 ( 2.021 3.500 -0.812) 4.123 3.465 ( -0.057 -0.099 -2.660) 2.662 3.495 ( -0.570 -0.988 -3.396) 3.583 3.536 ( -1.584 -2.743 -1.245) 3.403 3.538 ( -1.330 -2.303 -4.842) 5.524 3.785 ( -1.964 -3.402 3.434) 5.218 3.810 ( -2.342 -4.057 0.972) 4.784 4.009 ( -1.116 -1.933 -1.190) 2.529 4.019 ( -1.174 -2.033 -2.111) 3.157 4.342 ( -0.129 -0.224 0.212) 0.334 4.367 ( -0.678 -1.175 -1.585) 2.087 4.489 ( -0.712 -1.234 1.328) 1.947 4.522 ( -1.460 -2.529 -1.527) 3.296 4.918 ( 5.693 9.860 7.388) 13.572 5.077 ( 6.210 10.756 -8.650) 15.135 5.374 ( -1.501 -2.600 2.963) 4.218 5.431 ( 1.367 2.367 0.158) 2.738 5.565 ( 0.898 1.555 1.258) 2.193 5.640 ( 1.601 2.774 -4.627) 5.627 5.841 ( 0.888 1.537 5.948) 6.207 5.862 ( -0.948 -1.642 4.416) 4.806 6.052 ( 0.587 1.016 4.215) 4.375 6.127 ( -0.869 -1.505 0.043) 1.739 6.300 ( -1.173 -2.032 -0.344) 2.371 6.332 ( 2.447 4.239 -4.011) 6.328 6.464 ( 3.727 6.456 1.386) 7.582 6.634 ( 3.415 5.915 -11.023) 12.967 6.846 ( -0.273 -0.473 0.185) 0.576 6.864 ( 0.009 0.016 -3.176) 3.176 7.110 ( 3.635 6.296 -1.475) 7.418 7.144 ( 1.049 1.816 -4.615) 5.069 7.254 ( -1.192 -2.064 6.600) 7.017 7.363 ( -0.526 -0.912 -4.586) 4.705 7.532 ( 2.072 3.588 0.393) 4.162 7.545 ( 1.190 2.062 -0.642) 2.466 7.930 ( -2.766 -4.790 3.660) 6.632 7.992 ( -2.385 -4.132 -1.151) 4.908 8.032 ( 0.120 0.207 0.546) 0.596 8.101 ( -1.592 -2.757 -6.890) 7.590 8.269 ( -2.668 -4.621 -0.241) 5.342 8.300 ( -3.235 -5.603 -2.570) 6.961 8.526 ( -1.017 -1.761 1.648) 2.617 8.569 ( -1.725 -2.988 -3.047) 4.603 8.931 ( -0.188 -0.326 1.845) 1.883 8.951 ( -0.124 -0.215 0.101) 0.268 9.030 ( 2.052 3.555 3.619) 5.472 9.061 ( 2.484 4.302 0.632) 5.008 9.715 ( 0.428 0.742 5.331) 5.399 9.748 ( -0.882 -1.527 3.975) 4.349 9.921 ( -2.595 -4.494 5.268) 7.395 10.086 ( -2.574 -4.458 -10.156) 11.386 10.804 ( 1.843 3.192 2.936) 4.712 10.835 ( 1.055 1.827 -0.025) 2.110 12.422 ( -0.087 -0.150 1.821) 1.829 12.451 ( -0.790 -1.369 -1.123) 1.939 12.922 ( 3.846 6.661 13.012) 15.116 13.164 ( 5.684 9.844 -12.025) 16.548 13.615 ( -3.820 -6.617 1.693) 7.826 13.688 ( -5.580 -9.665 -6.171) 12.752 15.639 ( -0.118 -0.205 2.833) 2.843 15.657 ( -0.534 -0.925 1.057) 1.503 ======================= Grid point 312 (50/50) ======================= q-point: ( 0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( -0.786 1.361 2.918) 3.315 2.533 ( 1.302 -2.255 -0.202) 2.611 2.615 ( 0.505 -0.875 8.380) 8.440 2.715 ( -0.362 0.626 0.040) 0.724 3.037 ( -0.471 0.816 2.362) 2.543 3.065 ( 0.785 -1.360 -0.026) 1.570 3.444 ( -4.805 8.323 -3.575) 10.253 3.452 ( -4.574 7.922 -3.618) 9.837 3.518 ( 0.273 -0.473 -0.785) 0.956 3.570 ( 0.751 -1.301 -7.967) 8.107 3.746 ( 0.613 -1.061 2.682) 2.948 3.750 ( 0.954 -1.653 1.884) 2.682 3.997 ( 2.904 -5.030 -0.715) 5.852 4.008 ( 3.770 -6.530 -1.869) 7.768 4.330 ( 0.546 -0.945 -1.412) 1.785 4.336 ( 1.031 -1.787 -1.979) 2.859 4.488 ( 0.850 -1.473 0.420) 1.751 4.499 ( 0.308 -0.534 -0.392) 0.730 5.073 ( -3.803 6.587 6.450) 9.972 5.199 ( -3.066 5.311 -3.941) 7.289 5.315 ( 1.013 -1.755 1.187) 2.348 5.434 ( 1.923 -3.331 -8.362) 9.204 5.546 ( 0.312 -0.541 6.520) 6.550 5.676 ( -0.038 0.067 -6.715) 6.716 5.823 ( -1.163 2.015 9.834) 10.106 5.881 ( 1.431 -2.478 5.084) 5.833 6.075 ( -1.848 3.202 2.443) 4.431 6.122 ( 0.321 -0.557 -2.362) 2.448 6.268 ( -0.125 0.216 10.190) 10.193 6.372 ( -3.308 5.730 -3.903) 7.682 6.590 ( 1.206 -2.089 -7.353) 7.738 6.627 ( 0.722 -1.251 -11.544) 11.634 6.846 ( -1.034 1.791 2.001) 2.878 6.880 ( -2.093 3.625 -2.119) 4.691 7.148 ( -0.378 0.654 2.727) 2.830 7.159 ( -0.033 0.056 0.922) 0.925 7.253 ( 0.290 -0.502 3.105) 3.158 7.358 ( 0.121 -0.210 -8.167) 8.171 7.558 ( -1.379 2.389 0.473) 2.799 7.578 ( -0.513 0.889 -0.836) 1.324 7.896 ( 2.176 -3.769 0.167) 4.356 7.917 ( 1.938 -3.357 -0.647) 3.930 8.053 ( -1.655 2.866 -3.074) 4.516 8.067 ( -0.684 1.185 -4.508) 4.711 8.232 ( 1.360 -2.356 -0.314) 2.738 8.235 ( 3.279 -5.679 -0.843) 6.611 8.514 ( 0.176 -0.304 0.260) 0.437 8.532 ( 0.587 -1.017 -1.570) 1.960 8.927 ( 0.262 -0.454 1.743) 1.821 8.946 ( 0.337 -0.583 -0.136) 0.687 9.073 ( -1.907 3.304 4.588) 5.967 9.104 ( -0.689 1.193 1.513) 2.046 9.708 ( -3.332 5.771 5.185) 8.443 9.771 ( -2.161 3.743 -1.633) 4.620 9.847 ( 3.364 -5.827 9.618) 11.738 10.043 ( 4.024 -6.970 -10.377) 13.133 10.837 ( -1.077 1.866 2.425) 3.244 10.852 ( -0.333 0.576 0.946) 1.157 12.424 ( -0.078 0.136 0.905) 0.919 12.434 ( 0.314 -0.544 -0.161) 0.649 12.996 ( -1.319 2.285 15.322) 15.547 13.291 ( -2.697 4.671 -14.931) 15.876 13.540 ( 1.314 -2.276 -0.560) 2.687 13.564 ( 2.760 -4.781 -3.521) 6.548 15.638 ( -0.081 0.141 2.378) 2.384 15.646 ( 0.251 -0.434 1.583) 1.661 =================== 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 3/38016 10.0 2989.275 2989.275 1439.286 -0.000 0.000 0.000 3/38016 20.0 447.652 447.652 464.904 -0.000 0.000 0.000 3/38016 30.0 116.282 116.282 137.037 -0.000 0.000 0.000 3/38016 40.0 49.962 49.962 61.465 -0.000 0.000 0.000 3/38016 50.0 27.699 27.699 34.697 -0.000 0.000 0.000 3/38016 60.0 17.872 17.872 22.590 -0.000 0.000 0.000 3/38016 70.0 12.731 12.731 16.186 -0.000 0.000 0.000 3/38016 80.0 9.708 9.708 12.402 -0.000 0.000 0.000 3/38016 90.0 7.771 7.771 9.975 -0.000 0.000 0.000 3/38016 100.0 6.449 6.449 8.315 -0.000 0.000 0.000 3/38016 110.0 5.499 5.499 7.122 -0.000 0.000 0.000 3/38016 120.0 4.788 4.788 6.229 -0.000 0.000 0.000 3/38016 130.0 4.239 4.239 5.538 -0.000 0.000 0.000 3/38016 140.0 3.804 3.804 4.988 -0.000 0.000 0.000 3/38016 150.0 3.451 3.451 4.542 -0.000 0.000 0.000 3/38016 160.0 3.159 3.159 4.171 -0.000 0.000 0.000 3/38016 170.0 2.913 2.913 3.859 -0.000 0.000 0.000 3/38016 180.0 2.705 2.705 3.593 -0.000 0.000 0.000 3/38016 190.0 2.525 2.525 3.363 -0.000 0.000 0.000 3/38016 200.0 2.368 2.368 3.162 -0.000 0.000 0.000 3/38016 210.0 2.230 2.230 2.984 -0.000 0.000 0.000 3/38016 220.0 2.108 2.108 2.827 -0.000 0.000 0.000 3/38016 230.0 1.999 1.999 2.686 -0.000 0.000 0.000 3/38016 240.0 1.901 1.901 2.559 -0.000 0.000 0.000 3/38016 250.0 1.813 1.813 2.444 -0.000 0.000 0.000 3/38016 260.0 1.733 1.733 2.339 -0.000 0.000 0.000 3/38016 270.0 1.660 1.660 2.243 -0.000 0.000 0.000 3/38016 280.0 1.593 1.593 2.155 -0.000 0.000 0.000 3/38016 290.0 1.531 1.531 2.074 -0.000 0.000 0.000 3/38016 300.0 1.474 1.474 1.999 -0.000 0.000 0.000 3/38016 310.0 1.421 1.421 1.930 -0.000 0.000 0.000 3/38016 320.0 1.373 1.373 1.865 -0.000 0.000 0.000 3/38016 330.0 1.327 1.327 1.805 -0.000 0.000 0.000 3/38016 340.0 1.284 1.284 1.748 -0.000 0.000 0.000 3/38016 350.0 1.245 1.245 1.695 -0.000 0.000 0.000 3/38016 360.0 1.207 1.207 1.646 -0.000 0.000 0.000 3/38016 370.0 1.172 1.172 1.599 -0.000 0.000 0.000 3/38016 380.0 1.139 1.139 1.554 -0.000 0.000 0.000 3/38016 390.0 1.108 1.108 1.513 -0.000 0.000 0.000 3/38016 400.0 1.078 1.078 1.473 -0.000 0.000 0.000 3/38016 410.0 1.050 1.050 1.436 -0.000 0.000 0.000 3/38016 420.0 1.024 1.024 1.400 -0.000 0.000 0.000 3/38016 430.0 0.999 0.999 1.366 -0.000 0.000 0.000 3/38016 440.0 0.975 0.975 1.334 -0.000 0.000 0.000 3/38016 450.0 0.952 0.952 1.303 -0.000 0.000 0.000 3/38016 460.0 0.930 0.930 1.274 -0.000 0.000 0.000 3/38016 470.0 0.910 0.910 1.246 -0.000 0.000 0.000 3/38016 480.0 0.890 0.890 1.219 -0.000 0.000 0.000 3/38016 490.0 0.871 0.871 1.194 -0.000 0.000 0.000 3/38016 500.0 0.853 0.853 1.169 -0.000 0.000 0.000 3/38016 510.0 0.835 0.835 1.146 -0.000 0.000 0.000 3/38016 520.0 0.819 0.819 1.123 -0.000 0.000 0.000 3/38016 530.0 0.803 0.803 1.101 -0.000 0.000 0.000 3/38016 540.0 0.787 0.787 1.080 -0.000 0.000 0.000 3/38016 550.0 0.772 0.772 1.060 -0.000 0.000 0.000 3/38016 560.0 0.758 0.758 1.041 -0.000 0.000 0.000 3/38016 570.0 0.744 0.744 1.022 -0.000 0.000 0.000 3/38016 580.0 0.731 0.731 1.004 -0.000 0.000 0.000 3/38016 590.0 0.718 0.718 0.987 -0.000 0.000 0.000 3/38016 600.0 0.706 0.706 0.970 -0.000 0.000 0.000 3/38016 610.0 0.694 0.694 0.954 -0.000 0.000 0.000 3/38016 620.0 0.683 0.683 0.938 -0.000 0.000 0.000 3/38016 630.0 0.672 0.672 0.923 -0.000 0.000 0.000 3/38016 640.0 0.661 0.661 0.908 -0.000 0.000 0.000 3/38016 650.0 0.650 0.650 0.894 -0.000 0.000 0.000 3/38016 660.0 0.640 0.640 0.880 -0.000 0.000 0.000 3/38016 670.0 0.630 0.630 0.867 -0.000 0.000 0.000 3/38016 680.0 0.621 0.621 0.854 -0.000 0.000 0.000 3/38016 690.0 0.612 0.612 0.842 -0.000 0.000 0.000 3/38016 700.0 0.603 0.603 0.829 -0.000 0.000 0.000 3/38016 710.0 0.594 0.594 0.818 -0.000 0.000 0.000 3/38016 720.0 0.586 0.586 0.806 -0.000 0.000 0.000 3/38016 730.0 0.578 0.578 0.795 -0.000 0.000 0.000 3/38016 740.0 0.570 0.570 0.784 -0.000 0.000 0.000 3/38016 750.0 0.562 0.562 0.773 -0.000 0.000 0.000 3/38016 760.0 0.554 0.554 0.763 -0.000 0.000 0.000 3/38016 770.0 0.547 0.547 0.753 -0.000 0.000 0.000 3/38016 780.0 0.540 0.540 0.743 -0.000 0.000 0.000 3/38016 790.0 0.533 0.533 0.734 -0.000 0.000 0.000 3/38016 800.0 0.526 0.526 0.725 -0.000 0.000 0.000 3/38016 810.0 0.520 0.520 0.716 -0.000 0.000 0.000 3/38016 820.0 0.513 0.513 0.707 -0.000 0.000 0.000 3/38016 830.0 0.507 0.507 0.698 -0.000 0.000 0.000 3/38016 840.0 0.501 0.501 0.690 -0.000 0.000 0.000 3/38016 850.0 0.495 0.495 0.682 -0.000 0.000 0.000 3/38016 860.0 0.489 0.489 0.674 -0.000 0.000 0.000 3/38016 870.0 0.483 0.483 0.666 -0.000 0.000 0.000 3/38016 880.0 0.478 0.478 0.658 -0.000 0.000 0.000 3/38016 890.0 0.472 0.472 0.651 -0.000 0.000 0.000 3/38016 900.0 0.467 0.467 0.643 -0.000 0.000 0.000 3/38016 910.0 0.462 0.462 0.636 -0.000 0.000 0.000 3/38016 920.0 0.457 0.457 0.629 -0.000 0.000 0.000 3/38016 930.0 0.452 0.452 0.622 -0.000 0.000 0.000 3/38016 940.0 0.447 0.447 0.616 -0.000 0.000 0.000 3/38016 950.0 0.442 0.442 0.609 -0.000 0.000 0.000 3/38016 960.0 0.437 0.437 0.603 -0.000 0.000 0.000 3/38016 970.0 0.433 0.433 0.597 -0.000 0.000 0.000 3/38016 980.0 0.428 0.428 0.591 -0.000 0.000 0.000 3/38016 990.0 0.424 0.424 0.584 -0.000 0.000 0.000 3/38016 1000.0 0.420 0.420 0.579 -0.000 0.000 0.000 3/38016 Thermal conductivity related properties were written into "kappa-m889.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:32:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|