----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:30:19]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.479237055000000 4.479237055000000 4.476631875000000 b 4.479237055000000 -4.479237055000000 4.476631875000000 c 4.479237055000000 4.479237055000000 -4.476631875000000 Atomic positions (fractional): *1 Pr 0.87500000000000 0.25233178714286 0.87733178714286 140.908 2 Pr 0.74766821285714 0.62500000000000 0.62266821285714 140.908 3 Pr 0.37500000000000 0.99766821285714 0.12266821285714 140.908 4 Pr 0.00233178714286 0.12500000000000 0.37733178714286 140.908 *5 Se 0.63187846461208 0.88246867528823 0.40578040303924 78.960 6 Se 0.27331172775101 0.36753132471177 0.24940978932385 78.960 7 Se 0.11812153538792 0.02390193842716 0.75059021067615 78.960 8 Se 0.77390193842716 0.36812153538792 0.25059021067615 78.960 9 Se 0.63246867528823 0.88187846461208 0.90578040303924 78.960 10 Se 0.97609806157284 0.72668827224899 0.09421959696076 78.960 11 Se 0.11753132471177 0.52331172775101 0.74940978932385 78.960 12 Se 0.47668827224899 0.22609806157284 0.59421959696076 78.960 *13 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 14 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.958474110000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.958474110000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.953263750000000 Atomic positions (fractional): *1 Pr 0.12733178714286 0.75000000000000 0.12500000000000 140.908 > 1 2 Pr 0.25000000000000 0.37266821285714 0.37500000000000 140.908 > 2 3 Pr 0.37266821285714 0.75000000000000 0.62500000000000 140.908 > 3 4 Pr 0.25000000000000 0.12733178714286 0.87500000000000 140.908 > 4 5 Pr 0.62733178714286 0.25000000000000 0.62500000000000 140.908 > 1 6 Pr 0.75000000000000 0.87266821285714 0.87500000000000 140.908 > 2 7 Pr 0.87266821285714 0.25000000000000 0.12500000000000 140.908 > 3 8 Pr 0.75000000000000 0.62733178714286 0.37500000000000 140.908 > 4 *9 Se 0.32818530685769 0.07759509618154 0.55428336843054 78.960 > 5 10 Se 0.17181469314231 0.07759509618154 0.19571663156946 78.960 > 6 11 Se 0.32818530685769 0.42240490381846 0.69571663156946 78.960 > 7 12 Se 0.92240490381846 0.32818530685769 0.44571663156946 78.960 > 8 13 Se 0.57759509618154 0.32818530685769 0.30428336843054 78.960 > 9 14 Se 0.92240490381846 0.17181469314231 0.80428336843054 78.960 > 10 15 Se 0.57759509618154 0.17181469314231 0.94571663156946 78.960 > 11 16 Se 0.17181469314231 0.42240490381846 0.05428336843054 78.960 > 12 17 Se 0.82818530685769 0.57759509618154 0.05428336843054 78.960 > 5 18 Se 0.67181469314231 0.57759509618154 0.69571663156946 78.960 > 6 19 Se 0.82818530685769 0.92240490381846 0.19571663156946 78.960 > 7 20 Se 0.42240490381846 0.82818530685769 0.94571663156946 78.960 > 8 21 Se 0.07759509618154 0.82818530685769 0.80428336843054 78.960 > 9 22 Se 0.42240490381846 0.67181469314231 0.30428336843054 78.960 > 10 23 Se 0.07759509618154 0.67181469314231 0.44571663156946 78.960 > 11 24 Se 0.67181469314231 0.92240490381846 0.55428336843054 78.960 > 12 *25 Sr 0.00000000000000 0.00000000000000 0.50000000000000 87.620 > 13 26 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 14 27 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 13 28 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.958474110000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.958474110000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.906527499999999 Atomic positions (fractional): *1 Pr 0.12733178714286 0.75000000000000 0.06250000000000 140.908 > 1 2 Pr 0.12733178714286 0.75000000000000 0.56250000000000 140.908 > 1 3 Pr 0.25000000000000 0.37266821285714 0.18750000000000 140.908 > 2 4 Pr 0.25000000000000 0.37266821285714 0.68750000000000 140.908 > 2 5 Pr 0.37266821285714 0.75000000000000 0.31250000000000 140.908 > 3 6 Pr 0.37266821285714 0.75000000000000 0.81250000000000 140.908 > 3 7 Pr 0.25000000000000 0.12733178714286 0.43750000000000 140.908 > 4 8 Pr 0.25000000000000 0.12733178714286 0.93750000000000 140.908 > 4 9 Pr 0.62733178714286 0.25000000000000 0.31250000000000 140.908 > 1 10 Pr 0.62733178714286 0.25000000000000 0.81250000000000 140.908 > 1 11 Pr 0.75000000000000 0.87266821285714 0.43750000000000 140.908 > 2 12 Pr 0.75000000000000 0.87266821285714 0.93750000000000 140.908 > 2 13 Pr 0.87266821285714 0.25000000000000 0.06250000000000 140.908 > 3 14 Pr 0.87266821285714 0.25000000000000 0.56250000000000 140.908 > 3 15 Pr 0.75000000000000 0.62733178714286 0.18750000000000 140.908 > 4 16 Pr 0.75000000000000 0.62733178714286 0.68750000000000 140.908 > 4 *17 Se 0.32818530685769 0.07759509618154 0.27714168421527 78.960 > 5 18 Se 0.32818530685769 0.07759509618154 0.77714168421527 78.960 > 5 19 Se 0.17181469314231 0.07759509618154 0.09785831578473 78.960 > 6 20 Se 0.17181469314231 0.07759509618154 0.59785831578473 78.960 > 6 21 Se 0.32818530685769 0.42240490381846 0.34785831578473 78.960 > 7 22 Se 0.32818530685769 0.42240490381846 0.84785831578473 78.960 > 7 23 Se 0.92240490381846 0.32818530685769 0.22285831578473 78.960 > 8 24 Se 0.92240490381846 0.32818530685769 0.72285831578473 78.960 > 8 25 Se 0.57759509618154 0.32818530685769 0.15214168421527 78.960 > 9 26 Se 0.57759509618154 0.32818530685769 0.65214168421527 78.960 > 9 27 Se 0.92240490381846 0.17181469314231 0.40214168421527 78.960 > 10 28 Se 0.92240490381846 0.17181469314231 0.90214168421527 78.960 > 10 29 Se 0.57759509618154 0.17181469314231 0.47285831578473 78.960 > 11 30 Se 0.57759509618154 0.17181469314231 0.97285831578473 78.960 > 11 31 Se 0.17181469314231 0.42240490381846 0.02714168421527 78.960 > 12 32 Se 0.17181469314231 0.42240490381846 0.52714168421527 78.960 > 12 33 Se 0.82818530685769 0.57759509618154 0.02714168421527 78.960 > 5 34 Se 0.82818530685769 0.57759509618154 0.52714168421527 78.960 > 5 35 Se 0.67181469314231 0.57759509618154 0.34785831578473 78.960 > 6 36 Se 0.67181469314231 0.57759509618154 0.84785831578473 78.960 > 6 37 Se 0.82818530685769 0.92240490381846 0.09785831578473 78.960 > 7 38 Se 0.82818530685769 0.92240490381846 0.59785831578473 78.960 > 7 39 Se 0.42240490381846 0.82818530685769 0.47285831578473 78.960 > 8 40 Se 0.42240490381846 0.82818530685769 0.97285831578473 78.960 > 8 41 Se 0.07759509618154 0.82818530685769 0.40214168421527 78.960 > 9 42 Se 0.07759509618154 0.82818530685769 0.90214168421527 78.960 > 9 43 Se 0.42240490381846 0.67181469314231 0.15214168421527 78.960 > 10 44 Se 0.42240490381846 0.67181469314231 0.65214168421527 78.960 > 10 45 Se 0.07759509618154 0.67181469314231 0.22285831578473 78.960 > 11 46 Se 0.07759509618154 0.67181469314231 0.72285831578473 78.960 > 11 47 Se 0.67181469314231 0.92240490381846 0.27714168421527 78.960 > 12 48 Se 0.67181469314231 0.92240490381846 0.77714168421527 78.960 > 12 *49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 13 50 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 13 51 Sr 0.00000000000000 0.50000000000000 0.37500000000000 87.620 > 14 52 Sr 0.00000000000000 0.50000000000000 0.87500000000000 87.620 > 14 53 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 13 54 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 13 55 Sr 0.50000000000000 0.00000000000000 0.12500000000000 87.620 > 14 56 Sr 0.50000000000000 0.00000000000000 0.62500000000000 87.620 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5331539 0.0000000 0.0000000 0.0000000 9.5331539 0.0000000 0.0000000 0.0000000 9.1948851 -------------------------- Born effective charges -------------------------- 1 Pr 3.9174618 -0.0000000 0.0000000 -0.0000000 4.2769160 -0.4075744 -0.0000000 -0.3555138 3.8448423 2 Pr 4.2769160 -0.0000000 0.4075744 -0.0000000 3.9174618 0.0000000 0.3555138 -0.0000000 3.8448423 3 Pr 3.9174618 -0.0000000 0.0000000 -0.0000000 4.2769160 0.4075744 -0.0000000 0.3555138 3.8448423 4 Pr 4.2769160 -0.0000000 -0.4075744 -0.0000000 3.9174618 0.0000000 -0.3555138 -0.0000000 3.8448423 5 Se -2.3085959 -0.2016474 0.1714640 -0.1356540 -2.9976846 0.3009328 0.0738170 0.4144489 -2.6486588 6 Se -2.3085959 0.2016474 0.1714640 0.1356540 -2.9976846 -0.3009328 0.0738170 -0.4144489 -2.6486588 7 Se -2.3085959 0.2016474 -0.1714640 0.1356540 -2.9976846 0.3009328 -0.0738170 0.4144489 -2.6486588 8 Se -2.9976846 0.1356540 0.3009328 0.2016474 -2.3085959 -0.1714640 0.4144489 -0.0738170 -2.6486588 9 Se -2.9976846 -0.1356540 0.3009328 -0.2016474 -2.3085959 0.1714640 0.4144489 0.0738170 -2.6486588 10 Se -2.9976846 -0.1356540 -0.3009328 -0.2016474 -2.3085959 -0.1714640 -0.4144489 -0.0738170 -2.6486588 11 Se -2.9976846 0.1356540 -0.3009328 0.2016474 -2.3085959 0.1714640 -0.4144489 0.0738170 -2.6486588 12 Se -2.3085959 -0.2016474 -0.1714640 -0.1356540 -2.9976846 -0.3009328 -0.0738170 -0.4144489 -2.6486588 13 Sr 2.4181834 -0.0981213 0.0000000 0.0981213 2.4181834 0.0000000 -0.0000000 -0.0000000 2.9049506 14 Sr 2.4181834 0.0981213 0.0000000 -0.0981213 2.4181834 0.0000000 -0.0000000 -0.0000000 2.9049506 ---------------------------------------------------------------------------- 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: 168/168 Permutation basis: 4326/4326 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 474 Number of blocks in projector: 474 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (474, 457), data: False |-- (63, 60), data: True |-- (96, 93), data: True |-- (123, 118), data: True |-- (192, 186), data: True ----- Solver_atoms: 1 -- 56 / 56 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.193 Solver_block: 200 / 240 - Time: 0.207 Solver_block: 240 / 240 - Time: 0.099 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.508 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 168/168 Permutation basis: 4326/4326 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 474 Number of blocks in projector: 474 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (474, 457), data: False |-- (63, 60), data: True |-- (96, 93), data: True |-- (123, 118), data: True |-- (192, 186), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:30:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.479237055000000 4.479237055000000 4.476631875000000 b 4.479237055000000 -4.479237055000000 4.476631875000000 c 4.479237055000000 4.479237055000000 -4.476631875000000 Atomic positions (fractional): 1 Pr 0.87500000000000 0.25233178714286 0.87733178714286 140.908 2 Pr 0.74766821285714 0.62500000000000 0.62266821285714 140.908 3 Pr 0.37500000000000 0.99766821285714 0.12266821285714 140.908 4 Pr 0.00233178714286 0.12500000000000 0.37733178714286 140.908 5 Se 0.63187846461208 0.88246867528823 0.40578040303924 78.960 6 Se 0.27331172775101 0.36753132471177 0.24940978932385 78.960 7 Se 0.11812153538792 0.02390193842716 0.75059021067615 78.960 8 Se 0.77390193842716 0.36812153538792 0.25059021067615 78.960 9 Se 0.63246867528823 0.88187846461208 0.90578040303924 78.960 10 Se 0.97609806157284 0.72668827224899 0.09421959696076 78.960 11 Se 0.11753132471177 0.52331172775101 0.74940978932385 78.960 12 Se 0.47668827224899 0.22609806157284 0.59421959696076 78.960 13 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 14 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.958474110000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.958474110000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.906527499999999 Atomic positions (fractional): 1 Pr 0.12733178714286 0.75000000000000 0.06250000000000 140.908 > 1 2 Pr 0.12733178714286 0.75000000000000 0.56250000000000 140.908 > 1 3 Pr 0.25000000000000 0.37266821285714 0.18750000000000 140.908 > 3 4 Pr 0.25000000000000 0.37266821285714 0.68750000000000 140.908 > 3 5 Pr 0.37266821285714 0.75000000000000 0.31250000000000 140.908 > 5 6 Pr 0.37266821285714 0.75000000000000 0.81250000000000 140.908 > 5 7 Pr 0.25000000000000 0.12733178714286 0.43750000000000 140.908 > 7 8 Pr 0.25000000000000 0.12733178714286 0.93750000000000 140.908 > 7 9 Pr 0.62733178714286 0.25000000000000 0.31250000000000 140.908 > 1 10 Pr 0.62733178714286 0.25000000000000 0.81250000000000 140.908 > 1 11 Pr 0.75000000000000 0.87266821285714 0.43750000000000 140.908 > 3 12 Pr 0.75000000000000 0.87266821285714 0.93750000000000 140.908 > 3 13 Pr 0.87266821285714 0.25000000000000 0.06250000000000 140.908 > 5 14 Pr 0.87266821285714 0.25000000000000 0.56250000000000 140.908 > 5 15 Pr 0.75000000000000 0.62733178714286 0.18750000000000 140.908 > 7 16 Pr 0.75000000000000 0.62733178714286 0.68750000000000 140.908 > 7 17 Se 0.32818530685769 0.07759509618154 0.27714168421527 78.960 > 17 18 Se 0.32818530685769 0.07759509618154 0.77714168421527 78.960 > 17 19 Se 0.17181469314231 0.07759509618154 0.09785831578473 78.960 > 19 20 Se 0.17181469314231 0.07759509618154 0.59785831578473 78.960 > 19 21 Se 0.32818530685769 0.42240490381846 0.34785831578473 78.960 > 21 22 Se 0.32818530685769 0.42240490381846 0.84785831578473 78.960 > 21 23 Se 0.92240490381846 0.32818530685769 0.22285831578473 78.960 > 23 24 Se 0.92240490381846 0.32818530685769 0.72285831578473 78.960 > 23 25 Se 0.57759509618154 0.32818530685769 0.15214168421527 78.960 > 25 26 Se 0.57759509618154 0.32818530685769 0.65214168421527 78.960 > 25 27 Se 0.92240490381846 0.17181469314231 0.40214168421527 78.960 > 27 28 Se 0.92240490381846 0.17181469314231 0.90214168421527 78.960 > 27 29 Se 0.57759509618154 0.17181469314231 0.47285831578473 78.960 > 29 30 Se 0.57759509618154 0.17181469314231 0.97285831578473 78.960 > 29 31 Se 0.17181469314231 0.42240490381846 0.02714168421527 78.960 > 31 32 Se 0.17181469314231 0.42240490381846 0.52714168421527 78.960 > 31 33 Se 0.82818530685769 0.57759509618154 0.02714168421527 78.960 > 17 34 Se 0.82818530685769 0.57759509618154 0.52714168421527 78.960 > 17 35 Se 0.67181469314231 0.57759509618154 0.34785831578473 78.960 > 19 36 Se 0.67181469314231 0.57759509618154 0.84785831578473 78.960 > 19 37 Se 0.82818530685769 0.92240490381846 0.09785831578473 78.960 > 21 38 Se 0.82818530685769 0.92240490381846 0.59785831578473 78.960 > 21 39 Se 0.42240490381846 0.82818530685769 0.47285831578473 78.960 > 23 40 Se 0.42240490381846 0.82818530685769 0.97285831578473 78.960 > 23 41 Se 0.07759509618154 0.82818530685769 0.40214168421527 78.960 > 25 42 Se 0.07759509618154 0.82818530685769 0.90214168421527 78.960 > 25 43 Se 0.42240490381846 0.67181469314231 0.15214168421527 78.960 > 27 44 Se 0.42240490381846 0.67181469314231 0.65214168421527 78.960 > 27 45 Se 0.07759509618154 0.67181469314231 0.22285831578473 78.960 > 29 46 Se 0.07759509618154 0.67181469314231 0.72285831578473 78.960 > 29 47 Se 0.67181469314231 0.92240490381846 0.27714168421527 78.960 > 31 48 Se 0.67181469314231 0.92240490381846 0.77714168421527 78.960 > 31 49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 49 50 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 49 51 Sr 0.00000000000000 0.50000000000000 0.37500000000000 87.620 > 51 52 Sr 0.00000000000000 0.50000000000000 0.87500000000000 87.620 > 51 53 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 49 54 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 49 55 Sr 0.50000000000000 0.00000000000000 0.12500000000000 87.620 > 51 56 Sr 0.50000000000000 0.00000000000000 0.62500000000000 87.620 > 51 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5331539 0.0000000 0.0000000 0.0000000 9.5331539 0.0000000 0.0000000 0.0000000 9.1948851 -------------------------- Born effective charges -------------------------- 1 Pr 3.9174618 -0.0000000 0.0000000 -0.0000000 4.2769160 -0.4075744 -0.0000000 -0.3555138 3.8448423 2 Pr 4.2769160 -0.0000000 0.4075744 -0.0000000 3.9174618 0.0000000 0.3555138 -0.0000000 3.8448423 3 Pr 3.9174618 -0.0000000 0.0000000 -0.0000000 4.2769160 0.4075744 -0.0000000 0.3555138 3.8448423 4 Pr 4.2769160 -0.0000000 -0.4075744 -0.0000000 3.9174618 0.0000000 -0.3555138 -0.0000000 3.8448423 5 Se -2.3085959 -0.2016474 0.1714640 -0.1356540 -2.9976846 0.3009328 0.0738170 0.4144489 -2.6486588 6 Se -2.3085959 0.2016474 0.1714640 0.1356540 -2.9976846 -0.3009328 0.0738170 -0.4144489 -2.6486588 7 Se -2.3085959 0.2016474 -0.1714640 0.1356540 -2.9976846 0.3009328 -0.0738170 0.4144489 -2.6486588 8 Se -2.9976846 0.1356540 0.3009328 0.2016474 -2.3085959 -0.1714640 0.4144489 -0.0738170 -2.6486588 9 Se -2.9976846 -0.1356540 0.3009328 -0.2016474 -2.3085959 0.1714640 0.4144489 0.0738170 -2.6486588 10 Se -2.9976846 -0.1356540 -0.3009328 -0.2016474 -2.3085959 -0.1714640 -0.4144489 -0.0738170 -2.6486588 11 Se -2.9976846 0.1356540 -0.3009328 0.2016474 -2.3085959 0.1714640 -0.4144489 0.0738170 -2.6486588 12 Se -2.3085959 -0.2016474 -0.1714640 -0.1356540 -2.9976846 -0.3009328 -0.0738170 -0.4144489 -2.6486588 13 Sr 2.4181834 -0.0981213 0.0000000 0.0981213 2.4181834 0.0000000 -0.0000000 -0.0000000 2.9049506 14 Sr 2.4181834 0.0981213 0.0000000 -0.0981213 2.4181834 0.0000000 -0.0000000 -0.0000000 2.9049506 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:30:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.479237055000000 4.479237055000000 4.476631875000000 b 4.479237055000000 -4.479237055000000 4.476631875000000 c 4.479237055000000 4.479237055000000 -4.476631875000000 Atomic positions (fractional): 1 Pr 0.87500000000000 0.25233178714286 0.87733178714286 140.908 2 Pr 0.74766821285714 0.62500000000000 0.62266821285714 140.908 3 Pr 0.37500000000000 0.99766821285714 0.12266821285714 140.908 4 Pr 0.00233178714286 0.12500000000000 0.37733178714286 140.908 5 Se 0.63187846461208 0.88246867528823 0.40578040303924 78.960 6 Se 0.27331172775101 0.36753132471177 0.24940978932385 78.960 7 Se 0.11812153538792 0.02390193842716 0.75059021067615 78.960 8 Se 0.77390193842716 0.36812153538792 0.25059021067615 78.960 9 Se 0.63246867528823 0.88187846461208 0.90578040303924 78.960 10 Se 0.97609806157284 0.72668827224899 0.09421959696076 78.960 11 Se 0.11753132471177 0.52331172775101 0.74940978932385 78.960 12 Se 0.47668827224899 0.22609806157284 0.59421959696076 78.960 13 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 14 Sr 0.25000000000000 0.75000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.958474110000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.958474110000001 0.000000000000000 c 0.000000000000000 0.000000000000000 17.906527499999999 Atomic positions (fractional): 1 Pr 0.12733178714286 0.75000000000000 0.06250000000000 140.908 > 1 2 Pr 0.12733178714286 0.75000000000000 0.56250000000000 140.908 > 1 3 Pr 0.25000000000000 0.37266821285714 0.18750000000000 140.908 > 3 4 Pr 0.25000000000000 0.37266821285714 0.68750000000000 140.908 > 3 5 Pr 0.37266821285714 0.75000000000000 0.31250000000000 140.908 > 5 6 Pr 0.37266821285714 0.75000000000000 0.81250000000000 140.908 > 5 7 Pr 0.25000000000000 0.12733178714286 0.43750000000000 140.908 > 7 8 Pr 0.25000000000000 0.12733178714286 0.93750000000000 140.908 > 7 9 Pr 0.62733178714286 0.25000000000000 0.31250000000000 140.908 > 1 10 Pr 0.62733178714286 0.25000000000000 0.81250000000000 140.908 > 1 11 Pr 0.75000000000000 0.87266821285714 0.43750000000000 140.908 > 3 12 Pr 0.75000000000000 0.87266821285714 0.93750000000000 140.908 > 3 13 Pr 0.87266821285714 0.25000000000000 0.06250000000000 140.908 > 5 14 Pr 0.87266821285714 0.25000000000000 0.56250000000000 140.908 > 5 15 Pr 0.75000000000000 0.62733178714286 0.18750000000000 140.908 > 7 16 Pr 0.75000000000000 0.62733178714286 0.68750000000000 140.908 > 7 17 Se 0.32818530685769 0.07759509618154 0.27714168421527 78.960 > 17 18 Se 0.32818530685769 0.07759509618154 0.77714168421527 78.960 > 17 19 Se 0.17181469314231 0.07759509618154 0.09785831578473 78.960 > 19 20 Se 0.17181469314231 0.07759509618154 0.59785831578473 78.960 > 19 21 Se 0.32818530685769 0.42240490381846 0.34785831578473 78.960 > 21 22 Se 0.32818530685769 0.42240490381846 0.84785831578473 78.960 > 21 23 Se 0.92240490381846 0.32818530685769 0.22285831578473 78.960 > 23 24 Se 0.92240490381846 0.32818530685769 0.72285831578473 78.960 > 23 25 Se 0.57759509618154 0.32818530685769 0.15214168421527 78.960 > 25 26 Se 0.57759509618154 0.32818530685769 0.65214168421527 78.960 > 25 27 Se 0.92240490381846 0.17181469314231 0.40214168421527 78.960 > 27 28 Se 0.92240490381846 0.17181469314231 0.90214168421527 78.960 > 27 29 Se 0.57759509618154 0.17181469314231 0.47285831578473 78.960 > 29 30 Se 0.57759509618154 0.17181469314231 0.97285831578473 78.960 > 29 31 Se 0.17181469314231 0.42240490381846 0.02714168421527 78.960 > 31 32 Se 0.17181469314231 0.42240490381846 0.52714168421527 78.960 > 31 33 Se 0.82818530685769 0.57759509618154 0.02714168421527 78.960 > 17 34 Se 0.82818530685769 0.57759509618154 0.52714168421527 78.960 > 17 35 Se 0.67181469314231 0.57759509618154 0.34785831578473 78.960 > 19 36 Se 0.67181469314231 0.57759509618154 0.84785831578473 78.960 > 19 37 Se 0.82818530685769 0.92240490381846 0.09785831578473 78.960 > 21 38 Se 0.82818530685769 0.92240490381846 0.59785831578473 78.960 > 21 39 Se 0.42240490381846 0.82818530685769 0.47285831578473 78.960 > 23 40 Se 0.42240490381846 0.82818530685769 0.97285831578473 78.960 > 23 41 Se 0.07759509618154 0.82818530685769 0.40214168421527 78.960 > 25 42 Se 0.07759509618154 0.82818530685769 0.90214168421527 78.960 > 25 43 Se 0.42240490381846 0.67181469314231 0.15214168421527 78.960 > 27 44 Se 0.42240490381846 0.67181469314231 0.65214168421527 78.960 > 27 45 Se 0.07759509618154 0.67181469314231 0.22285831578473 78.960 > 29 46 Se 0.07759509618154 0.67181469314231 0.72285831578473 78.960 > 29 47 Se 0.67181469314231 0.92240490381846 0.27714168421527 78.960 > 31 48 Se 0.67181469314231 0.92240490381846 0.77714168421527 78.960 > 31 49 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 49 50 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 49 51 Sr 0.00000000000000 0.50000000000000 0.37500000000000 87.620 > 51 52 Sr 0.00000000000000 0.50000000000000 0.87500000000000 87.620 > 51 53 Sr 0.50000000000000 0.50000000000000 0.00000000000000 87.620 > 49 54 Sr 0.50000000000000 0.50000000000000 0.50000000000000 87.620 > 49 55 Sr 0.50000000000000 0.00000000000000 0.12500000000000 87.620 > 51 56 Sr 0.50000000000000 0.00000000000000 0.62500000000000 87.620 > 51 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5331539 0.0000000 0.0000000 0.0000000 9.5331539 0.0000000 0.0000000 0.0000000 9.1948851 -------------------------- Born effective charges -------------------------- 1 Pr 3.9174618 -0.0000000 0.0000000 -0.0000000 4.2769160 -0.4075744 -0.0000000 -0.3555138 3.8448423 2 Pr 4.2769160 -0.0000000 0.4075744 -0.0000000 3.9174618 0.0000000 0.3555138 -0.0000000 3.8448423 3 Pr 3.9174618 -0.0000000 0.0000000 -0.0000000 4.2769160 0.4075744 -0.0000000 0.3555138 3.8448423 4 Pr 4.2769160 -0.0000000 -0.4075744 -0.0000000 3.9174618 0.0000000 -0.3555138 -0.0000000 3.8448423 5 Se -2.3085959 -0.2016474 0.1714640 -0.1356540 -2.9976846 0.3009328 0.0738170 0.4144489 -2.6486588 6 Se -2.3085959 0.2016474 0.1714640 0.1356540 -2.9976846 -0.3009328 0.0738170 -0.4144489 -2.6486588 7 Se -2.3085959 0.2016474 -0.1714640 0.1356540 -2.9976846 0.3009328 -0.0738170 0.4144489 -2.6486588 8 Se -2.9976846 0.1356540 0.3009328 0.2016474 -2.3085959 -0.1714640 0.4144489 -0.0738170 -2.6486588 9 Se -2.9976846 -0.1356540 0.3009328 -0.2016474 -2.3085959 0.1714640 0.4144489 0.0738170 -2.6486588 10 Se -2.9976846 -0.1356540 -0.3009328 -0.2016474 -2.3085959 -0.1714640 -0.4144489 -0.0738170 -2.6486588 11 Se -2.9976846 0.1356540 -0.3009328 0.2016474 -2.3085959 0.1714640 -0.4144489 0.0738170 -2.6486588 12 Se -2.3085959 -0.2016474 -0.1714640 -0.1356540 -2.9976846 -0.3009328 -0.0738170 -0.4144489 -2.6486588 13 Sr 2.4181834 -0.0981213 0.0000000 0.0981213 2.4181834 0.0000000 -0.0000000 -0.0000000 2.9049506 14 Sr 2.4181834 0.0981213 0.0000000 -0.0981213 2.4181834 0.0000000 -0.0000000 -0.0000000 2.9049506 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.58, Number of G-points: 321, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/59) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.354 ( -0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.513 ( -0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.567 ( -0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 3.071 ( -0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.204 ( -0.000 0.000 0.000) 0.000 3.212 ( -0.000 0.000 0.000) 0.000 3.474 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.781 ( 0.000 0.000 0.000) 0.000 3.781 ( -0.000 0.000 0.000) 0.000 3.838 ( -0.000 0.000 0.000) 0.000 4.076 ( 0.000 0.000 0.000) 0.000 4.076 ( -0.000 0.000 0.000) 0.000 4.266 ( -0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.301 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.506 ( -0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.680 ( -0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 4.767 ( 0.000 -0.000 0.000) 0.000 4.767 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 5.120 ( -0.000 0.000 0.000) 0.000 5.157 ( -0.000 0.000 0.000) 0.000 5.157 ( 0.000 0.000 0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/59) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 0.000 13.887 16.737) 21.748 0.481 ( 0.000 17.296 16.448) 23.868 0.814 ( 0.000 25.417 31.773) 40.688 2.297 ( -0.000 -3.373 -3.453) 4.827 2.469 ( -0.000 -3.967 -2.259) 4.565 2.494 ( -0.000 -1.136 -1.164) 1.626 2.574 ( 0.000 -2.514 2.311) 3.415 2.588 ( 0.000 -0.029 1.454) 1.455 2.681 ( -0.000 0.054 -2.666) 2.667 2.702 ( -0.000 -1.457 -1.291) 1.947 2.734 ( -0.000 1.957 -1.384) 2.397 2.934 ( -0.000 -1.395 -8.498) 8.612 3.045 ( -0.000 -0.027 -3.295) 3.295 3.067 ( -0.000 1.634 -3.451) 3.818 3.178 ( 0.000 -1.152 3.793) 3.964 3.197 ( 0.000 1.447 0.665) 1.592 3.267 ( 0.000 -2.288 3.435) 4.127 3.351 ( 0.000 4.593 6.044) 7.591 3.521 ( 0.000 3.987 2.123) 4.517 3.724 ( 0.000 -2.654 1.234) 2.927 3.749 ( 0.000 -2.375 1.777) 2.966 3.804 ( -0.000 2.038 -1.613) 2.599 3.936 ( 0.000 -2.341 2.141) 3.173 4.029 ( -0.000 -1.070 -3.566) 3.723 4.164 ( -0.000 1.213 -8.447) 8.534 4.226 ( -0.000 -0.861 -3.917) 4.010 4.305 ( -0.000 -0.761 -6.163) 6.210 4.337 ( 0.000 2.797 3.276) 4.308 4.399 ( -0.000 3.446 -1.633) 3.813 4.504 ( 0.000 -6.069 2.290) 6.486 4.572 ( 0.000 -3.493 0.739) 3.570 4.593 ( -0.000 -2.862 -1.230) 3.115 4.685 ( 0.000 0.136 3.725) 3.727 4.707 ( -0.000 -0.744 -0.200) 0.770 4.769 ( -0.000 1.024 -0.584) 1.179 4.878 ( -0.000 7.618 0.324) 7.625 4.903 ( -0.000 4.539 -0.591) 4.577 5.133 ( 0.000 -0.163 0.652) 0.672 5.155 ( 0.000 -0.631 0.929) 1.123 5.171 ( 0.000 1.027 1.643) 1.938 5.317 ( 0.000 -1.465 0.348) 1.506 5.937 ( 0.000 -7.920 3.662) 8.726 ======================= Grid point 2 (3/59) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 0.000 13.286 15.532) 20.439 0.940 ( 0.000 16.149 15.588) 22.445 1.579 ( 0.000 23.068 28.417) 36.601 2.187 ( -0.000 -4.924 -4.040) 6.369 2.341 ( -0.000 -8.207 -4.751) 9.483 2.443 ( -0.000 -3.351 -2.430) 4.139 2.510 ( -0.000 -3.429 -1.943) 3.941 2.599 ( 0.000 -1.370 1.117) 1.768 2.667 ( -0.000 1.296 -1.637) 2.088 2.678 ( 0.000 -0.035 0.861) 0.862 2.729 ( -0.000 1.889 -2.819) 3.394 2.865 ( -0.000 3.402 -4.584) 5.708 2.986 ( -0.000 0.000 -4.695) 4.695 3.034 ( -0.000 1.319 -3.258) 3.515 3.213 ( 0.000 -1.149 2.635) 2.875 3.239 ( 0.000 -0.797 4.083) 4.160 3.297 ( 0.000 0.470 3.500) 3.531 3.444 ( 0.000 0.509 1.379) 1.470 3.597 ( -0.000 0.497 -0.513) 0.714 3.675 ( 0.000 -0.883 1.167) 1.463 3.739 ( 0.000 -2.519 1.440) 2.901 3.862 ( 0.000 0.899 3.871) 3.974 3.919 ( -0.000 -0.524 -1.764) 1.840 3.979 ( -0.000 -1.068 -1.718) 2.022 4.044 ( -0.000 -2.563 -5.529) 6.094 4.108 ( -0.000 -0.860 -9.741) 9.779 4.214 ( -0.000 -3.823 -3.362) 5.091 4.308 ( -0.000 -5.851 -3.859) 7.009 4.440 ( 0.000 2.585 4.863) 5.507 4.495 ( -0.000 -0.634 -1.001) 1.185 4.533 ( 0.000 -3.120 2.187) 3.810 4.598 ( 0.000 2.853 2.870) 4.047 4.684 ( -0.000 -1.021 -0.459) 1.120 4.779 ( 0.000 1.895 5.078) 5.420 4.786 ( -0.000 2.521 -0.147) 2.525 4.923 ( -0.000 2.786 -2.442) 3.705 4.990 ( -0.000 6.670 -1.158) 6.770 5.123 ( 0.000 -2.606 1.172) 2.857 5.166 ( -0.000 0.841 0.135) 0.852 5.215 ( 0.000 1.298 0.926) 1.595 5.313 ( 0.000 -1.130 3.122) 3.320 5.850 ( -0.000 -6.121 -1.924) 6.416 ======================= Grid point 3 (4/59) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 0.000 11.571 13.423) 17.722 1.351 ( 0.000 13.389 12.580) 18.372 2.017 ( -0.000 -6.101 -7.967) 10.035 2.114 ( -0.000 -7.704 -1.868) 7.927 2.223 ( 0.000 13.274 11.180) 17.355 2.365 ( 0.000 -3.762 3.018) 4.823 2.472 ( -0.000 -0.287 -0.107) 0.306 2.574 ( -0.000 -2.221 -0.665) 2.318 2.665 ( -0.000 -0.926 -0.548) 1.076 2.695 ( -0.000 3.116 -0.297) 3.130 2.772 ( 0.000 5.201 3.474) 6.255 2.852 ( -0.000 1.889 -3.097) 3.628 2.919 ( -0.000 0.600 -5.018) 5.054 3.046 ( 0.000 2.663 0.935) 2.823 3.219 ( 0.000 -1.235 0.477) 1.324 3.268 ( 0.000 -2.624 3.866) 4.672 3.356 ( 0.000 -2.958 0.617) 3.022 3.407 ( -0.000 -0.476 -2.583) 2.627 3.506 ( -0.000 -2.986 -5.092) 5.903 3.706 ( 0.000 -3.871 3.012) 4.905 3.752 ( -0.000 2.485 0.455) 2.527 3.843 ( -0.000 -4.819 -1.601) 5.078 3.896 ( -0.000 -0.471 -1.929) 1.986 3.928 ( -0.000 -0.861 -3.111) 3.227 3.956 ( -0.000 -1.500 -4.220) 4.479 4.005 ( -0.000 1.543 -1.863) 2.419 4.140 ( 0.000 -2.392 0.758) 2.509 4.210 ( -0.000 -2.105 -2.588) 3.336 4.468 ( -0.000 -0.195 -0.885) 0.906 4.515 ( 0.000 -0.030 2.232) 2.232 4.557 ( 0.000 0.829 2.913) 3.029 4.650 ( -0.000 0.568 -1.217) 1.343 4.708 ( 0.000 2.276 3.922) 4.534 4.840 ( -0.000 4.286 0.881) 4.376 4.858 ( 0.000 0.106 2.902) 2.904 4.902 ( -0.000 -0.181 -2.046) 2.054 5.035 ( -0.000 2.768 -1.481) 3.140 5.099 ( -0.000 -1.357 -0.762) 1.557 5.155 ( 0.000 -2.131 -0.435) 2.175 5.234 ( -0.000 1.437 -0.109) 1.441 5.397 ( 0.000 2.895 6.226) 6.866 5.718 ( -0.000 -5.824 -4.755) 7.519 ======================= Grid point 4 (5/59) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 0.000 0.000 0.000) 0.000 1.565 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.658 ( -0.000 0.000 -0.000) 0.000 2.715 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.855 ( -0.000 0.000 -0.000) 0.000 3.008 ( -0.000 -0.000 -0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.188 ( -0.000 -0.000 -0.000) 0.000 3.237 ( 0.000 -0.000 0.000) 0.000 3.279 ( 0.000 -0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.686 ( 0.000 0.000 0.000) 0.000 3.735 ( -0.000 0.000 -0.000) 0.000 3.824 ( 0.000 -0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 3.928 ( 0.000 -0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.135 ( 0.000 0.000 0.000) 0.000 4.174 ( 0.000 0.000 0.000) 0.000 4.462 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 4.838 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 -0.000 0.000) 0.000 4.905 ( -0.000 0.000 -0.000) 0.000 5.043 ( 0.000 -0.000 0.000) 0.000 5.072 ( -0.000 0.000 -0.000) 0.000 5.132 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 5.516 ( -0.000 -0.000 -0.000) 0.000 5.590 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/59) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 8.721 8.721 17.659) 21.540 0.800 ( 10.244 10.244 17.271) 22.542 1.405 ( 12.667 12.667 34.028) 38.456 2.226 ( -2.549 -2.549 -3.474) 5.006 2.394 ( -3.423 -3.423 -3.840) 6.179 2.486 ( 1.954 1.954 -3.742) 4.651 2.538 ( -6.178 -6.178 -3.389) 9.371 2.592 ( -2.110 -2.110 0.632) 3.050 2.645 ( -0.367 -0.367 1.591) 1.673 2.695 ( 0.823 0.823 -2.044) 2.352 2.713 ( 1.338 1.338 -2.603) 3.218 2.841 ( 2.532 2.532 -5.421) 6.497 2.981 ( 0.398 0.398 -5.217) 5.247 3.021 ( 2.089 2.089 -5.167) 5.953 3.221 ( -0.410 -0.410 3.154) 3.207 3.253 ( 2.293 2.293 2.905) 4.354 3.301 ( -1.901 -1.901 4.235) 5.016 3.439 ( -0.582 -0.582 5.244) 5.308 3.584 ( 2.202 2.202 3.226) 4.483 3.714 ( -2.476 -2.476 -0.078) 3.502 3.739 ( -1.694 -1.694 -0.809) 2.529 3.843 ( 1.028 1.028 5.008) 5.214 3.929 ( -0.518 -0.518 -1.368) 1.551 3.988 ( -0.646 -0.646 -2.414) 2.581 4.032 ( -0.671 -0.671 -6.605) 6.673 4.138 ( -3.553 -3.553 -6.603) 8.298 4.227 ( -2.598 -2.598 -1.873) 4.125 4.356 ( -3.581 -3.581 -0.398) 5.080 4.430 ( -0.357 -0.357 0.555) 0.750 4.484 ( -3.891 -3.891 -1.704) 5.760 4.552 ( -1.858 -1.858 3.037) 4.016 4.565 ( 0.877 0.877 0.468) 1.325 4.701 ( 1.453 1.453 1.862) 2.773 4.759 ( 1.208 1.208 4.003) 4.352 4.835 ( 4.352 4.352 -0.514) 6.176 4.887 ( 4.397 4.397 -1.882) 6.497 4.909 ( 3.101 3.101 -1.366) 4.593 5.145 ( 0.433 0.433 0.048) 0.614 5.165 ( -0.893 -0.893 1.219) 1.755 5.202 ( 1.522 1.522 1.706) 2.747 5.323 ( 0.066 0.066 0.254) 0.270 5.896 ( -4.692 -4.692 -2.330) 7.033 ======================= Grid point 11 (7/59) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 6.825 9.160 16.152) 19.783 1.196 ( 5.021 12.608 15.154) 20.343 1.984 ( 3.062 9.278 14.334) 17.347 2.160 ( 3.118 -1.863 5.167) 6.316 2.245 ( -2.331 -6.391 -6.380) 9.327 2.388 ( -2.660 -4.419 -2.979) 5.956 2.475 ( 0.405 1.048 -1.609) 1.963 2.563 ( -3.306 -0.221 -2.142) 3.946 2.626 ( -2.614 0.291 -1.458) 3.007 2.694 ( 2.271 0.838 -1.741) 2.982 2.733 ( 1.217 3.032 2.244) 3.964 2.834 ( 3.594 2.896 -2.807) 5.402 2.925 ( 2.186 2.235 -5.666) 6.472 3.000 ( 0.942 3.492 -1.654) 3.977 3.246 ( -0.187 -2.278 2.877) 3.675 3.315 ( 0.590 -2.455 4.270) 4.961 3.350 ( 0.729 2.962 3.178) 4.405 3.450 ( -1.808 -4.891 1.096) 5.328 3.578 ( 0.874 -4.653 -3.426) 5.844 3.695 ( -2.692 -0.301 1.437) 3.066 3.742 ( -1.264 0.098 2.518) 2.819 3.882 ( -1.297 -2.452 -0.080) 2.775 3.912 ( 0.727 -2.012 -1.502) 2.613 3.937 ( -1.786 -0.415 -1.290) 2.242 3.952 ( -2.241 -0.480 -3.431) 4.126 4.009 ( -0.819 -2.993 -3.674) 4.809 4.154 ( -5.258 -4.226 -0.730) 6.785 4.233 ( -2.335 -7.029 -3.067) 8.017 4.391 ( -9.666 1.011 -3.468) 10.319 4.435 ( -4.795 -3.668 1.692) 6.270 4.614 ( 3.771 3.584 1.726) 5.481 4.627 ( 2.282 2.268 4.007) 5.138 4.771 ( 6.404 2.024 2.681) 7.231 4.804 ( 3.172 1.180 0.201) 3.390 4.870 ( 3.648 1.940 1.262) 4.321 4.913 ( 2.892 2.964 -2.158) 4.669 4.963 ( 0.887 6.522 -2.513) 7.046 5.146 ( 0.759 -1.180 0.622) 1.535 5.165 ( 0.096 -0.159 0.161) 0.246 5.237 ( 2.235 0.220 0.500) 2.301 5.349 ( -1.422 1.855 2.843) 3.680 5.770 ( -3.486 -5.258 -5.391) 8.298 ======================= Grid point 12 (8/59) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 5.320 6.440 11.413) 14.143 1.529 ( 2.822 7.515 9.205) 12.214 1.918 ( 0.569 -5.127 -5.258) 7.366 2.027 ( -0.736 -7.550 -7.199) 10.457 2.250 ( -1.056 1.519 -4.028) 4.432 2.423 ( -2.780 4.012 -0.860) 4.956 2.500 ( -3.643 -1.225 0.234) 3.851 2.560 ( 0.799 -0.768 3.770) 3.930 2.657 ( 2.810 3.107 -0.437) 4.212 2.706 ( 1.717 0.984 1.481) 2.471 2.832 ( 1.557 4.976 0.160) 5.217 2.858 ( 2.545 4.103 -0.911) 4.914 2.910 ( 4.254 6.406 4.923) 9.131 3.069 ( 0.545 2.651 2.115) 3.435 3.230 ( -0.493 -4.939 1.183) 5.102 3.288 ( -0.369 -5.972 -3.266) 6.817 3.340 ( 0.341 -7.557 0.118) 7.566 3.403 ( 1.857 -2.983 0.410) 3.537 3.490 ( 1.748 1.732 1.320) 2.793 3.698 ( -4.057 -0.498 -0.311) 4.100 3.745 ( -2.011 -5.945 -0.641) 6.309 3.812 ( -2.069 -0.870 0.655) 2.338 3.862 ( -1.616 -1.836 -0.585) 2.515 3.891 ( -0.582 -1.580 -1.427) 2.207 3.921 ( -1.440 0.058 -0.827) 1.662 4.002 ( -0.944 1.384 1.756) 2.427 4.110 ( -4.334 -1.634 -0.905) 4.720 4.144 ( -5.701 -2.525 0.005) 6.236 4.365 ( -10.480 1.491 -2.670) 10.917 4.424 ( -5.961 -2.514 2.546) 6.952 4.684 ( 3.675 2.102 1.282) 4.424 4.709 ( 7.050 3.201 1.734) 7.935 4.764 ( 4.878 0.192 -2.199) 5.354 4.838 ( 2.410 -0.057 -0.886) 2.568 4.921 ( 4.376 3.826 0.548) 5.838 4.926 ( 3.235 1.533 -0.560) 3.624 5.000 ( 1.001 4.688 -2.790) 5.547 5.127 ( 2.201 -3.590 1.548) 4.487 5.157 ( 0.662 -1.476 0.481) 1.687 5.240 ( 1.283 0.696 -0.077) 1.462 5.452 ( -2.488 4.721 4.183) 6.781 5.610 ( -3.310 -4.595 -7.014) 9.015 ======================= Grid point 13 (9/59) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 5.088 -10.565 -8.441) 14.449 1.544 ( 3.209 -10.216 -6.581) 12.569 1.933 ( 0.144 4.605 6.354) 7.849 1.994 ( 0.295 8.016 3.954) 8.943 2.253 ( -4.325 4.761 -1.594) 6.627 2.430 ( -2.242 -1.274 -3.816) 4.606 2.470 ( 2.428 -3.976 -3.685) 5.940 2.529 ( -1.101 -0.162 -1.269) 1.688 2.660 ( 2.796 1.818 -3.063) 4.528 2.719 ( 0.449 -0.943 1.483) 1.814 2.851 ( 1.097 -0.650 -1.845) 2.243 2.882 ( 2.922 0.063 -1.213) 3.165 2.950 ( 2.337 -4.255 -3.504) 5.987 3.084 ( 2.365 -0.872 0.524) 2.575 3.199 ( -1.234 0.094 1.329) 1.816 3.270 ( 1.669 0.002 1.621) 2.326 3.301 ( -1.623 0.388 4.690) 4.978 3.422 ( 1.974 0.038 5.217) 5.579 3.526 ( 2.598 -2.241 1.790) 3.870 3.637 ( -1.975 1.738 -2.159) 3.403 3.760 ( -3.258 1.064 3.771) 5.096 3.793 ( -2.775 -1.281 -1.334) 3.335 3.864 ( -3.276 -0.145 -0.424) 3.307 3.900 ( -1.987 1.984 5.200) 5.909 3.940 ( -0.387 0.460 2.671) 2.738 4.030 ( -0.890 -2.199 1.865) 3.018 4.078 ( -3.590 1.531 -1.158) 4.071 4.148 ( -6.524 0.316 1.666) 6.740 4.358 ( -9.336 1.676 -1.623) 9.623 4.431 ( -6.280 -1.722 2.779) 7.080 4.680 ( 5.644 -1.392 -2.492) 6.324 4.704 ( 5.931 -0.974 -3.127) 6.775 4.769 ( 5.750 0.471 -1.395) 5.936 4.828 ( 0.097 2.177 -0.282) 2.198 4.905 ( 4.386 0.216 -3.448) 5.583 4.956 ( 4.517 0.134 -0.661) 4.567 5.026 ( 0.981 2.549 -0.782) 2.841 5.119 ( 0.130 -1.259 2.197) 2.536 5.154 ( 2.831 -1.182 2.527) 3.975 5.248 ( 0.638 0.351 -0.316) 0.794 5.424 ( -2.498 -3.528 -7.792) 8.911 5.610 ( -3.314 6.123 3.688) 7.879 ======================= Grid point 14 (10/59) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 7.161 -14.395 -10.949) 19.452 1.202 ( 4.792 -15.739 -12.751) 20.815 1.959 ( 5.277 -19.886 -15.728) 25.897 2.108 ( -0.636 4.826 2.056) 5.284 2.234 ( 1.660 5.303 4.992) 7.470 2.325 ( -6.049 6.839 -0.001) 9.130 2.480 ( 0.971 2.813 0.258) 2.987 2.562 ( -1.175 2.023 0.793) 2.470 2.647 ( -1.381 0.448 -0.456) 1.521 2.726 ( 3.007 -0.977 0.774) 3.255 2.763 ( 0.649 -2.697 0.087) 2.775 2.895 ( -0.522 -0.703 2.721) 2.858 2.988 ( 1.194 2.951 1.244) 3.418 3.050 ( 1.903 -2.002 0.989) 2.934 3.191 ( -0.148 1.441 -3.760) 4.030 3.243 ( 0.917 -1.398 -0.461) 1.734 3.337 ( 1.727 -1.209 -2.385) 3.183 3.458 ( -0.405 -2.333 3.642) 4.344 3.581 ( 0.819 1.845 3.769) 4.276 3.664 ( -2.029 2.648 -0.577) 3.385 3.726 ( -0.492 -3.310 -1.793) 3.797 3.843 ( 0.449 3.322 -2.228) 4.025 3.875 ( -4.941 2.197 1.749) 5.683 3.956 ( -4.090 -0.832 1.417) 4.408 4.010 ( -1.376 -0.010 3.761) 4.005 4.067 ( -3.231 1.563 7.033) 7.896 4.157 ( -1.264 2.655 7.510) 8.065 4.201 ( -3.963 4.442 2.640) 6.512 4.363 ( -8.063 1.867 -1.183) 8.360 4.457 ( -4.575 -0.527 3.126) 5.566 4.601 ( 4.767 -3.217 -4.778) 7.477 4.621 ( 3.476 -1.981 -3.328) 5.204 4.751 ( 6.111 0.366 -2.631) 6.663 4.798 ( 1.525 -2.461 -3.235) 4.342 4.872 ( 4.658 -0.329 -1.159) 4.811 4.963 ( 2.643 0.139 1.664) 3.126 5.037 ( 0.122 -0.716 -0.269) 0.775 5.115 ( 0.747 -0.037 -0.773) 1.076 5.184 ( 1.114 -1.714 1.769) 2.704 5.236 ( 0.607 -0.652 -1.611) 1.841 5.295 ( -0.379 0.913 -5.384) 5.474 5.739 ( -3.511 6.029 1.942) 7.242 ======================= Grid point 15 (11/59) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 10.998 -15.778 -9.283) 21.356 0.791 ( 7.950 -17.267 -12.067) 22.516 1.338 ( 13.782 -29.946 -16.524) 36.875 2.217 ( -2.695 5.192 2.319) 6.292 2.362 ( -3.972 5.543 0.740) 6.859 2.454 ( -1.474 7.547 1.736) 7.883 2.523 ( 0.509 3.261 -0.281) 3.313 2.575 ( -1.737 -1.090 0.835) 2.214 2.648 ( -1.192 -0.686 0.027) 1.376 2.728 ( 1.825 -0.204 1.481) 2.359 2.765 ( 0.898 -1.178 1.873) 2.388 2.925 ( -1.067 -0.459 3.773) 3.948 3.038 ( 0.043 1.122 2.608) 2.840 3.068 ( 0.543 0.893 0.918) 1.391 3.159 ( 0.787 2.413 -3.848) 4.610 3.220 ( 0.244 0.225 -1.660) 1.693 3.267 ( 1.788 -3.037 -2.550) 4.350 3.440 ( 0.892 -5.289 1.102) 5.476 3.606 ( 1.693 -4.177 -0.605) 4.547 3.672 ( 0.086 2.878 0.269) 2.892 3.714 ( -1.051 2.640 -0.149) 2.845 3.790 ( -2.464 -0.920 -4.088) 4.861 3.926 ( 0.171 1.817 0.054) 1.826 3.999 ( -2.688 3.173 1.887) 4.567 4.065 ( -5.623 0.456 3.153) 6.462 4.172 ( -5.730 2.065 4.044) 7.311 4.290 ( -0.549 5.030 3.886) 6.380 4.360 ( -2.265 3.243 7.303) 8.305 4.383 ( -2.243 0.581 3.122) 3.888 4.484 ( -1.070 0.330 -3.736) 3.900 4.512 ( 1.338 -0.814 1.764) 2.359 4.563 ( 0.500 -1.616 -1.118) 2.027 4.707 ( 2.229 -0.886 -3.224) 4.019 4.718 ( 2.569 -2.401 -1.534) 3.836 4.860 ( 6.713 -0.173 -0.268) 6.721 4.958 ( 0.119 -3.627 -0.904) 3.740 4.984 ( 1.054 -4.579 -0.559) 4.732 5.117 ( 0.910 2.196 -0.947) 2.559 5.154 ( -1.124 -1.009 -0.913) 1.765 5.185 ( 0.194 -1.023 -2.909) 3.090 5.304 ( 2.584 2.684 -0.177) 3.730 5.820 ( -3.809 4.718 -1.270) 6.196 ======================= Grid point 16 (12/59) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 15.605 -15.605 0.000) 22.068 0.443 ( 15.711 -15.711 0.000) 22.219 0.777 ( 27.321 -27.321 0.000) 38.637 2.300 ( -3.467 3.467 -0.000) 4.903 2.435 ( -4.287 4.287 -0.000) 6.063 2.546 ( -2.497 2.497 -0.000) 3.531 2.546 ( -0.042 0.042 -0.000) 0.059 2.553 ( 0.423 -0.423 0.000) 0.599 2.660 ( -2.079 2.079 -0.000) 2.940 2.733 ( 0.646 -0.646 0.000) 0.914 2.762 ( 1.649 -1.649 0.000) 2.332 2.987 ( -2.968 2.968 -0.000) 4.197 3.073 ( 0.044 -0.044 0.000) 0.062 3.075 ( -0.187 0.187 -0.000) 0.264 3.174 ( -2.046 2.046 -0.000) 2.893 3.197 ( 2.383 -2.383 0.000) 3.370 3.210 ( -0.730 0.730 -0.000) 1.032 3.353 ( 6.430 -6.430 0.000) 9.094 3.535 ( 3.654 -3.654 0.000) 5.168 3.708 ( 0.063 -0.063 0.000) 0.089 3.749 ( -2.013 2.013 -0.000) 2.846 3.763 ( -3.286 3.286 -0.000) 4.647 3.935 ( 1.437 -1.437 0.000) 2.032 4.071 ( -0.638 0.638 -0.000) 0.902 4.096 ( -6.384 6.384 -0.000) 9.028 4.232 ( -2.095 2.095 -0.000) 2.963 4.384 ( -3.173 3.173 -0.000) 4.487 4.390 ( 2.773 -2.773 0.000) 3.922 4.466 ( -1.965 1.965 -0.000) 2.779 4.469 ( -1.491 1.491 -0.000) 2.108 4.541 ( -0.293 0.293 -0.000) 0.415 4.560 ( -2.135 2.135 -0.000) 3.019 4.675 ( 0.172 -0.172 0.000) 0.244 4.689 ( 0.971 -0.971 0.000) 1.373 4.845 ( 4.140 -4.140 0.000) 5.854 4.856 ( 2.703 -2.703 0.000) 3.823 4.932 ( 3.230 -3.230 0.000) 4.567 5.132 ( 0.635 -0.635 0.000) 0.898 5.142 ( -0.885 0.885 -0.000) 1.252 5.149 ( -0.010 0.010 -0.000) 0.014 5.327 ( 0.066 -0.066 0.000) 0.093 5.843 ( -2.284 2.284 -0.000) 3.230 ======================= Grid point 19 (13/59) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 7.346 7.346 14.935) 18.193 1.475 ( 7.104 7.104 11.405) 15.199 1.979 ( -2.346 -2.346 -4.098) 5.273 2.071 ( -4.270 -4.270 -9.308) 11.095 2.262 ( -3.804 -3.804 -6.888) 8.739 2.343 ( 3.488 3.488 -2.879) 5.711 2.463 ( -2.590 -2.590 1.786) 4.075 2.570 ( -2.067 -2.067 -0.552) 2.974 2.661 ( 5.556 5.556 10.964) 13.489 2.721 ( 3.851 3.851 0.794) 5.503 2.789 ( 4.106 4.106 0.468) 5.825 2.841 ( 3.602 3.602 -4.125) 6.554 2.916 ( 4.172 4.172 0.610) 5.931 3.040 ( 2.187 2.187 4.074) 5.115 3.268 ( -3.129 -3.129 2.499) 5.082 3.337 ( -1.571 -1.571 -0.081) 2.224 3.401 ( -2.589 -2.589 -0.481) 3.692 3.440 ( 0.424 0.424 4.392) 4.433 3.533 ( -1.192 -1.192 -1.572) 2.305 3.652 ( -3.740 -3.740 -0.023) 5.289 3.734 ( -3.775 -3.775 -0.739) 5.390 3.814 ( -3.326 -3.326 -2.168) 5.178 3.889 ( -0.126 -0.126 1.021) 1.037 3.889 ( -2.018 -2.018 -2.051) 3.515 3.931 ( -3.974 -3.974 -3.638) 6.694 3.961 ( -0.815 -0.815 2.992) 3.206 4.070 ( -4.892 -4.892 0.627) 6.947 4.153 ( -4.746 -4.746 -2.089) 7.029 4.238 ( -2.582 -2.582 -2.073) 4.198 4.410 ( -4.697 -4.697 3.817) 7.661 4.688 ( 4.874 4.874 0.842) 6.944 4.703 ( 2.436 2.436 0.736) 3.522 4.860 ( 2.720 2.720 0.393) 3.866 4.871 ( 3.238 3.238 -1.798) 4.919 4.907 ( 3.585 3.585 -0.040) 5.070 4.918 ( 3.172 3.172 -1.566) 4.751 4.978 ( 4.526 4.526 -2.296) 6.800 5.154 ( 0.832 0.832 -0.380) 1.236 5.182 ( -0.075 -0.075 1.628) 1.631 5.288 ( 1.690 1.690 1.406) 2.773 5.362 ( -0.340 -0.340 2.749) 2.791 5.618 ( -4.799 -4.799 -7.663) 10.237 ======================= Grid point 20 (14/59) ======================= q-point: (-0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 5.753 -3.448 -0.145) 6.708 1.695 ( 5.165 -1.617 5.505) 7.719 1.892 ( -0.251 0.750 -0.179) 0.811 1.923 ( -1.127 1.794 -3.981) 4.510 2.132 ( -5.126 0.832 -5.989) 7.927 2.341 ( -1.494 4.498 -2.825) 5.518 2.479 ( -0.967 -0.156 2.506) 2.691 2.549 ( -1.401 -0.781 0.011) 1.604 2.709 ( 3.995 0.543 -3.062) 5.063 2.771 ( 6.736 1.296 -1.762) 7.082 2.831 ( 1.901 5.122 -4.261) 6.929 2.874 ( 3.361 5.075 -0.468) 6.105 3.082 ( 4.366 -0.090 1.503) 4.618 3.121 ( 2.002 0.669 3.589) 4.163 3.230 ( 0.451 -5.489 0.966) 5.591 3.259 ( -1.960 -5.117 3.272) 6.382 3.336 ( -2.541 -2.819 0.689) 3.857 3.487 ( 4.102 -3.710 4.202) 6.946 3.551 ( 0.840 1.769 3.072) 3.643 3.614 ( -4.774 -0.526 -1.541) 5.044 3.682 ( -6.566 -1.231 0.935) 6.746 3.769 ( -5.800 -2.494 -1.743) 6.549 3.781 ( -4.860 -3.078 -1.578) 5.966 3.880 ( -0.458 -1.025 2.502) 2.742 3.914 ( -2.966 -0.340 1.871) 3.523 3.977 ( -6.367 -0.962 0.661) 6.473 4.053 ( -3.227 -0.378 2.369) 4.021 4.104 ( 1.148 -2.644 2.472) 3.797 4.225 ( -6.109 0.898 0.156) 6.177 4.402 ( -5.155 -4.562 4.207) 8.068 4.717 ( 3.407 2.043 -2.609) 4.753 4.767 ( 4.102 5.383 -1.709) 6.980 4.832 ( 5.485 0.054 -1.894) 5.804 4.868 ( 3.562 -0.882 -2.468) 4.422 4.948 ( 4.232 3.552 -2.052) 5.894 4.964 ( 2.832 3.205 -1.374) 4.493 5.003 ( 2.441 4.121 -1.834) 5.129 5.157 ( 0.926 -0.701 0.284) 1.196 5.203 ( 0.866 -0.028 1.544) 1.770 5.289 ( 5.316 -2.906 1.702) 6.293 5.428 ( -3.615 -2.722 -6.236) 7.705 5.466 ( -5.505 4.358 1.084) 7.104 ======================= Grid point 22 (15/59) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 9.030 -12.895 -6.983) 17.222 1.493 ( 6.540 -13.884 -9.228) 17.908 1.963 ( -5.006 6.161 0.669) 7.967 2.072 ( -1.723 8.372 1.555) 8.688 2.132 ( -3.960 5.105 0.638) 6.492 2.360 ( -1.010 -4.263 -1.189) 4.540 2.495 ( 6.803 -2.770 -2.826) 7.870 2.530 ( 0.840 1.391 2.359) 2.864 2.634 ( 0.431 -0.758 -3.019) 3.142 2.777 ( 4.498 0.503 0.744) 4.586 2.809 ( 0.052 -0.654 -4.185) 4.236 2.910 ( 3.486 -1.325 -2.238) 4.349 2.962 ( 3.366 2.629 -0.708) 4.329 3.125 ( 2.617 -1.527 -0.971) 3.181 3.192 ( -0.522 -3.629 1.259) 3.876 3.298 ( -0.687 -3.139 0.438) 3.243 3.339 ( 0.175 0.996 2.265) 2.480 3.488 ( -1.328 -3.214 0.471) 3.510 3.574 ( -2.823 -0.205 0.576) 2.888 3.604 ( -0.764 1.245 1.694) 2.237 3.732 ( -5.032 2.081 -0.789) 5.502 3.748 ( -4.361 0.697 3.374) 5.558 3.773 ( -6.305 2.002 0.005) 6.615 3.896 ( -4.414 -1.496 0.475) 4.685 3.953 ( -4.039 1.089 2.143) 4.701 4.011 ( -3.420 0.277 5.110) 6.155 4.110 ( -0.208 0.546 5.982) 6.011 4.145 ( 0.809 0.867 6.039) 6.154 4.251 ( -4.894 0.997 1.882) 5.337 4.409 ( -5.042 -2.610 4.206) 7.065 4.681 ( 4.686 -0.476 -4.091) 6.239 4.742 ( 5.352 -2.072 -3.726) 6.842 4.803 ( 4.535 0.761 -4.474) 6.416 4.855 ( 2.756 1.549 -1.225) 3.390 4.928 ( 4.851 0.772 -3.022) 5.767 4.976 ( 2.014 2.096 -1.823) 3.431 5.040 ( 1.034 2.391 -0.003) 2.605 5.138 ( 0.495 -2.161 -0.064) 2.217 5.207 ( -0.497 0.612 -3.533) 3.620 5.262 ( -0.909 -2.551 -2.687) 3.815 5.303 ( 3.412 -1.645 0.599) 3.836 5.591 ( -4.975 6.351 2.301) 8.389 ======================= Grid point 23 (16/59) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 12.405 -14.692 -5.604) 20.028 1.153 ( 10.126 -15.876 -8.164) 20.524 1.929 ( 13.994 -22.114 -7.575) 27.244 2.078 ( -4.609 6.013 -0.148) 7.578 2.168 ( -9.763 8.534 -2.403) 13.187 2.352 ( 0.276 3.611 5.202) 6.339 2.493 ( 0.881 1.989 -0.161) 2.181 2.572 ( 1.594 1.367 0.360) 2.131 2.643 ( -0.533 0.878 1.260) 1.626 2.749 ( -0.596 -1.741 -1.152) 2.171 2.800 ( 3.515 0.378 1.390) 3.799 2.897 ( -1.817 0.889 0.154) 2.029 3.017 ( 1.243 2.661 1.401) 3.254 3.095 ( 2.509 -0.455 -0.712) 2.648 3.149 ( 0.030 -2.121 -1.109) 2.393 3.254 ( 2.929 -1.987 -1.525) 3.853 3.335 ( 1.233 -2.166 -1.182) 2.758 3.460 ( -4.295 -0.718 0.846) 4.436 3.604 ( -2.579 2.249 0.351) 3.440 3.649 ( -0.592 1.798 1.629) 2.497 3.725 ( 0.774 -1.094 -0.387) 1.395 3.755 ( -3.741 0.170 -1.889) 4.194 3.851 ( -8.027 1.548 1.136) 8.253 3.890 ( -1.066 4.609 0.407) 4.748 3.988 ( -6.354 0.472 0.757) 6.416 4.070 ( -4.045 0.733 3.097) 5.147 4.202 ( 0.105 2.799 2.874) 4.013 4.273 ( -3.817 1.543 6.559) 7.744 4.348 ( 0.404 2.384 8.899) 9.222 4.435 ( -3.293 -0.119 0.981) 3.438 4.605 ( 4.929 -2.841 -1.891) 5.995 4.648 ( 4.323 -3.770 -2.730) 6.352 4.747 ( 3.470 -0.052 -4.573) 5.741 4.816 ( 2.874 -2.962 -0.780) 4.200 4.917 ( 3.583 1.946 -2.579) 4.825 4.972 ( -0.611 0.490 -2.493) 2.613 5.055 ( 1.793 -1.280 0.498) 2.259 5.107 ( -0.422 0.498 -1.625) 1.751 5.139 ( -0.341 0.126 -3.329) 3.349 5.213 ( -0.348 -2.404 -0.557) 2.492 5.323 ( 4.001 0.602 1.191) 4.218 5.691 ( -4.916 5.084 0.492) 7.089 ======================= Grid point 24 (17/59) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 14.826 -14.826 0.000) 20.967 0.873 ( 15.005 -15.005 0.000) 21.220 1.510 ( 24.857 -24.857 0.000) 35.153 2.172 ( -5.729 5.729 -0.000) 8.102 2.272 ( -8.052 8.052 -0.000) 11.387 2.438 ( -3.341 3.341 -0.000) 4.724 2.513 ( -1.235 1.235 -0.000) 1.747 2.588 ( 0.982 -0.982 0.000) 1.388 2.644 ( 0.534 -0.534 0.000) 0.756 2.732 ( -0.714 0.714 -0.000) 1.010 2.812 ( 1.707 -1.707 0.000) 2.414 2.920 ( -2.224 2.224 -0.000) 3.145 3.064 ( -0.871 0.871 -0.000) 1.231 3.085 ( 1.168 -1.168 0.000) 1.651 3.124 ( -1.041 1.041 -0.000) 1.473 3.212 ( 1.359 -1.359 0.000) 1.923 3.280 ( 3.192 -3.192 0.000) 4.514 3.469 ( 0.400 -0.400 0.000) 0.565 3.621 ( 0.287 -0.287 0.000) 0.405 3.694 ( -0.622 0.622 -0.000) 0.880 3.706 ( 0.892 -0.892 0.000) 1.262 3.716 ( -0.206 0.206 -0.000) 0.292 3.904 ( -6.345 6.345 -0.000) 8.973 3.957 ( -0.428 0.428 -0.000) 0.605 4.010 ( -4.414 4.414 -0.000) 6.242 4.140 ( -5.021 5.021 -0.000) 7.101 4.260 ( -2.749 2.749 -0.000) 3.887 4.357 ( -3.209 3.209 -0.000) 4.539 4.427 ( -1.095 1.095 -0.000) 1.549 4.450 ( -0.065 0.065 -0.000) 0.092 4.575 ( 2.964 -2.964 0.000) 4.191 4.578 ( 2.287 -2.287 0.000) 3.235 4.695 ( 1.383 -1.383 0.000) 1.955 4.774 ( 3.843 -3.843 0.000) 5.435 4.891 ( 0.047 -0.047 0.000) 0.066 4.941 ( 1.833 -1.833 0.000) 2.593 5.022 ( 3.112 -3.112 0.000) 4.401 5.117 ( -1.446 1.446 -0.000) 2.045 5.123 ( -0.097 0.097 -0.000) 0.138 5.177 ( 1.413 -1.413 0.000) 1.999 5.334 ( 0.641 -0.641 0.000) 0.906 5.753 ( -4.020 4.020 -0.000) 5.685 ======================= Grid point 30 (18/59) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -0.815 -0.815 -2.992) 3.207 1.691 ( -3.114 -3.114 -5.541) 7.078 1.837 ( -0.215 -0.215 -4.708) 4.718 1.891 ( -0.339 -0.339 -5.720) 5.740 2.095 ( 4.190 4.190 7.326) 9.422 2.344 ( 0.331 0.331 2.666) 2.706 2.529 ( 1.067 1.067 3.916) 4.197 2.554 ( 0.897 0.897 0.907) 1.560 2.677 ( 1.887 1.887 -6.377) 6.913 2.778 ( 0.279 0.279 -5.225) 5.240 2.839 ( 4.547 4.547 -0.830) 6.483 2.922 ( 5.129 5.129 -1.326) 7.373 3.101 ( -2.067 -2.067 -2.907) 4.123 3.124 ( 1.729 1.729 -3.409) 4.195 3.247 ( -3.249 -3.249 1.214) 4.752 3.263 ( -3.299 -3.299 0.697) 4.718 3.325 ( -0.792 -0.792 4.251) 4.396 3.515 ( -3.925 -3.925 0.213) 5.555 3.554 ( -3.311 -3.311 -3.023) 5.573 3.557 ( -3.042 -3.042 0.271) 4.310 3.650 ( -0.952 -0.952 2.613) 2.939 3.676 ( -0.108 -0.108 -0.962) 0.974 3.747 ( -2.641 -2.641 3.267) 4.962 3.863 ( -2.491 -2.491 0.713) 3.595 3.950 ( -1.856 -1.856 4.068) 4.841 3.962 ( 0.280 0.280 6.818) 6.830 4.107 ( -0.222 -0.222 6.415) 6.422 4.174 ( -2.421 -2.421 1.906) 3.919 4.190 ( 1.760 1.760 5.710) 6.229 4.391 ( -4.539 -4.539 4.401) 7.782 4.726 ( 3.888 3.888 -3.662) 6.606 4.785 ( 3.443 3.443 -3.921) 6.252 4.850 ( 1.725 1.725 -1.824) 3.047 4.855 ( 1.507 1.507 -4.101) 4.622 4.961 ( 2.917 2.917 -4.537) 6.133 4.975 ( 1.305 1.305 -1.212) 2.208 5.021 ( 2.507 2.507 0.091) 3.547 5.144 ( -0.097 -0.097 -4.670) 4.672 5.212 ( -0.552 -0.552 0.202) 0.806 5.260 ( -3.027 -3.027 -5.220) 6.751 5.412 ( 1.602 1.602 3.088) 3.830 5.448 ( 0.495 0.495 2.531) 2.626 ======================= Grid point 32 (19/59) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 10.519 -11.765 -3.516) 16.169 1.498 ( 8.862 -12.780 -5.041) 16.348 1.848 ( -8.103 8.664 -2.202) 12.065 1.888 ( -11.194 8.709 -4.096) 14.762 2.262 ( 5.758 0.909 5.816) 8.235 2.363 ( -0.815 -3.299 2.141) 4.017 2.550 ( 4.899 -3.072 -2.967) 6.500 2.592 ( 3.237 1.078 1.683) 3.804 2.618 ( 1.199 0.397 -0.407) 1.327 2.724 ( -3.289 2.107 -2.863) 4.843 2.865 ( 5.457 0.096 -0.215) 5.462 2.933 ( 3.547 -4.252 -1.437) 5.721 2.991 ( 3.174 1.430 -1.932) 3.982 3.133 ( 2.494 1.154 -0.990) 2.921 3.218 ( -1.748 -5.227 1.605) 5.741 3.260 ( -4.492 4.140 -0.410) 6.122 3.361 ( 0.326 -0.406 0.858) 1.003 3.423 ( -2.536 -5.439 -2.450) 6.483 3.500 ( -6.639 1.627 -0.026) 6.835 3.546 ( -6.942 2.471 -1.517) 7.523 3.664 ( 0.099 2.062 0.032) 2.065 3.706 ( -4.143 2.527 1.012) 4.957 3.776 ( -0.269 -0.372 2.662) 2.702 3.838 ( -3.886 -2.083 -0.650) 4.457 3.977 ( 1.556 -1.863 2.133) 3.232 4.031 ( -2.702 -0.521 2.728) 3.875 4.198 ( 0.636 -0.214 5.312) 5.354 4.221 ( -1.316 0.906 6.502) 6.696 4.327 ( 1.996 2.919 7.955) 8.705 4.405 ( -3.035 -1.947 3.671) 5.146 4.703 ( 5.035 -0.570 -3.239) 6.014 4.750 ( 2.954 -1.309 -3.474) 4.744 4.798 ( 3.794 0.691 -4.365) 5.824 4.840 ( -0.906 0.174 -2.544) 2.706 4.926 ( 1.453 1.414 -2.987) 3.610 4.963 ( 0.008 0.708 -3.925) 3.988 5.046 ( 0.284 1.353 -0.863) 1.630 5.075 ( -1.208 1.441 -2.246) 2.929 5.180 ( 1.779 -2.164 -0.631) 2.871 5.219 ( -1.933 -0.613 -0.382) 2.063 5.410 ( 5.501 -3.109 1.758) 6.559 5.547 ( -4.764 5.638 1.298) 7.495 ======================= Grid point 33 (20/59) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 13.536 -13.536 0.000) 19.143 1.274 ( 13.576 -13.576 0.000) 19.200 1.960 ( -7.685 7.685 -0.000) 10.868 1.998 ( -10.906 10.906 -0.000) 15.423 2.134 ( 16.494 -16.494 0.000) 23.326 2.387 ( -0.682 0.682 -0.000) 0.964 2.494 ( 0.449 -0.449 0.000) 0.635 2.613 ( 1.153 -1.153 0.000) 1.631 2.642 ( -1.362 1.362 -0.000) 1.926 2.720 ( -0.270 0.270 -0.000) 0.382 2.866 ( 3.090 -3.090 0.000) 4.369 2.867 ( -0.675 0.675 -0.000) 0.954 3.017 ( -2.512 2.512 -0.000) 3.553 3.138 ( 2.125 -2.125 0.000) 3.005 3.145 ( 2.743 -2.743 0.000) 3.879 3.295 ( 4.327 -4.327 0.000) 6.119 3.333 ( -1.580 1.580 -0.000) 2.234 3.400 ( -2.891 2.891 -0.000) 4.089 3.543 ( -4.576 4.576 -0.000) 6.472 3.604 ( -6.589 6.589 -0.000) 9.318 3.714 ( -0.828 0.828 -0.000) 1.170 3.741 ( -3.394 3.394 -0.000) 4.800 3.778 ( 0.990 -0.990 0.000) 1.400 3.845 ( -4.762 4.762 -0.000) 6.735 3.961 ( 1.178 -1.178 0.000) 1.666 4.051 ( -1.042 1.042 -0.000) 1.473 4.239 ( 0.293 -0.293 0.000) 0.414 4.291 ( -1.545 1.545 -0.000) 2.186 4.411 ( -0.123 0.123 -0.000) 0.173 4.435 ( -0.722 0.722 -0.000) 1.021 4.651 ( 2.722 -2.722 0.000) 3.850 4.677 ( 3.777 -3.777 0.000) 5.341 4.755 ( 2.733 -2.733 0.000) 3.864 4.824 ( -1.298 1.298 -0.000) 1.836 4.908 ( 1.894 -1.894 0.000) 2.678 4.935 ( -1.563 1.563 -0.000) 2.210 5.064 ( -1.935 1.935 -0.000) 2.737 5.078 ( 0.274 -0.274 0.000) 0.387 5.149 ( 1.843 -1.843 0.000) 2.607 5.205 ( 0.410 -0.410 0.000) 0.579 5.382 ( 2.968 -2.968 0.000) 4.197 5.627 ( -4.850 4.850 -0.000) 6.859 ======================= Grid point 41 (21/59) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 0.739 -0.739 0.000) 1.046 1.557 ( -0.739 0.739 -0.000) 1.046 1.744 ( 0.041 -0.041 0.000) 0.058 1.744 ( -0.041 0.041 -0.000) 0.058 2.371 ( 1.536 -1.536 0.000) 2.173 2.371 ( -1.536 1.536 -0.000) 2.173 2.576 ( 3.604 -3.604 0.000) 5.097 2.576 ( -3.604 3.604 -0.000) 5.097 2.668 ( 2.769 -2.769 0.000) 3.917 2.668 ( -2.769 2.769 -0.000) 3.917 2.916 ( 3.080 -3.080 0.000) 4.355 2.916 ( -3.080 3.080 -0.000) 4.355 3.078 ( 9.865 -9.865 0.000) 13.951 3.078 ( -9.865 9.865 -0.000) 13.951 3.214 ( 2.551 -2.551 0.000) 3.608 3.214 ( -2.551 2.551 -0.000) 3.608 3.382 ( 0.882 -0.882 0.000) 1.248 3.382 ( -0.882 0.882 -0.000) 1.248 3.460 ( 2.468 -2.468 0.000) 3.491 3.460 ( -2.468 2.468 -0.000) 3.491 3.684 ( 0.161 -0.161 0.000) 0.227 3.684 ( -0.161 0.161 -0.000) 0.227 3.792 ( 0.263 -0.263 0.000) 0.372 3.792 ( -0.263 0.263 -0.000) 0.372 4.016 ( 1.996 -1.996 0.000) 2.823 4.016 ( -1.996 1.996 -0.000) 2.823 4.259 ( 0.963 -0.963 0.000) 1.362 4.259 ( -0.963 0.963 -0.000) 1.362 4.417 ( 0.493 -0.493 0.000) 0.697 4.417 ( -0.493 0.493 -0.000) 0.697 4.724 ( 1.893 -1.893 0.000) 2.678 4.724 ( -1.893 1.893 -0.000) 2.678 4.795 ( 0.567 -0.567 0.000) 0.801 4.795 ( -0.567 0.567 -0.000) 0.801 4.916 ( 0.978 -0.978 0.000) 1.383 4.916 ( -0.978 0.978 -0.000) 1.383 5.054 ( 1.243 -1.243 0.000) 1.758 5.054 ( -1.243 1.243 -0.000) 1.758 5.196 ( 1.110 -1.110 0.000) 1.570 5.196 ( -1.110 1.110 -0.000) 1.570 5.492 ( 4.647 -4.647 0.000) 6.572 5.492 ( -4.647 4.647 -0.000) 6.572 ======================= Grid point 82 (22/59) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 11.731 11.731 11.849) 20.387 1.114 ( 11.732 11.732 13.290) 21.258 1.840 ( 16.277 16.277 19.828) 30.382 2.141 ( -3.171 -3.171 -0.782) 4.553 2.289 ( -4.421 -4.421 -2.428) 6.707 2.346 ( -6.629 -6.629 -3.101) 9.874 2.512 ( -0.976 -0.976 -1.690) 2.182 2.553 ( 0.239 0.239 -1.283) 1.327 2.621 ( -1.076 -1.076 -2.512) 2.937 2.738 ( 2.099 2.099 1.088) 3.162 2.757 ( 1.921 1.921 -2.472) 3.673 2.899 ( 1.207 1.207 -0.292) 1.732 2.995 ( 0.768 0.768 -2.963) 3.156 3.056 ( 1.059 1.059 -2.495) 2.910 3.192 ( -1.323 -1.323 2.596) 3.200 3.282 ( 0.758 0.758 3.588) 3.744 3.337 ( 2.433 2.433 2.886) 4.490 3.423 ( -0.196 -0.196 -1.619) 1.643 3.630 ( -0.074 -0.074 -1.433) 1.437 3.649 ( -1.828 -1.828 -0.436) 2.622 3.697 ( -0.851 -0.851 0.533) 1.316 3.830 ( -2.354 -2.354 3.233) 4.641 3.880 ( -3.626 -3.626 0.487) 5.151 3.952 ( -2.783 -2.783 -2.565) 4.698 3.971 ( -1.624 -1.624 -1.614) 2.807 4.032 ( -3.340 -3.340 -5.116) 6.963 4.164 ( -2.124 -2.124 -8.894) 9.388 4.259 ( -2.484 -2.484 -6.025) 6.974 4.290 ( -6.349 -6.349 2.140) 9.230 4.401 ( -2.724 -2.724 -5.434) 6.660 4.605 ( 3.872 3.872 4.891) 7.343 4.637 ( 3.758 3.758 2.776) 5.996 4.794 ( 4.112 4.112 2.940) 6.516 4.798 ( 1.716 1.716 4.326) 4.961 4.943 ( 2.968 2.968 -0.314) 4.210 4.968 ( 1.445 1.445 -0.410) 2.084 5.011 ( 3.627 3.627 -0.505) 5.154 5.146 ( -0.238 -0.238 0.953) 1.010 5.149 ( 0.146 0.146 1.286) 1.303 5.233 ( 0.439 0.439 3.013) 3.076 5.320 ( -0.171 -0.171 -0.195) 0.311 5.752 ( -5.447 -5.447 -1.695) 7.888 ======================= Grid point 83 (23/59) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 9.255 10.055 11.696) 17.988 1.455 ( 7.057 11.545 10.639) 17.213 1.990 ( -1.488 -3.754 -3.899) 5.613 2.117 ( -0.018 -7.209 -7.128) 10.138 2.247 ( -5.454 -5.788 0.368) 7.961 2.338 ( 0.277 6.038 9.812) 11.524 2.470 ( -1.436 1.814 -3.883) 4.520 2.532 ( 1.348 -2.969 -0.188) 3.266 2.636 ( 1.407 6.611 5.557) 8.750 2.757 ( 4.710 1.423 -0.689) 4.968 2.819 ( 2.610 4.811 3.386) 6.436 2.909 ( 3.596 0.746 -0.164) 3.676 2.984 ( 1.892 0.786 -1.771) 2.709 3.058 ( 1.525 4.415 -0.571) 4.706 3.202 ( -1.380 -1.846 1.278) 2.636 3.305 ( 2.647 -2.589 1.414) 3.963 3.356 ( -0.844 -3.623 -1.026) 3.859 3.437 ( 1.942 3.246 0.178) 3.787 3.541 ( 1.982 -2.546 -3.981) 5.125 3.624 ( -3.974 -2.148 -0.565) 4.552 3.704 ( -6.075 0.556 0.175) 6.103 3.776 ( -4.786 -5.014 -1.709) 7.139 3.845 ( -2.112 -4.581 0.638) 5.084 3.894 ( -3.874 -2.530 -0.554) 4.660 3.924 ( -1.880 -0.927 -3.923) 4.448 3.962 ( -4.060 0.914 -1.608) 4.461 4.045 ( -2.892 -0.924 -3.326) 4.503 4.130 ( -0.284 -4.253 -2.996) 5.210 4.268 ( -8.681 -0.658 0.478) 8.719 4.317 ( -4.811 -0.957 -2.919) 5.708 4.708 ( 4.226 2.423 2.876) 5.657 4.737 ( 4.041 4.916 2.957) 7.017 4.852 ( 3.915 -0.309 1.758) 4.303 4.888 ( 4.496 0.881 2.042) 5.016 4.945 ( 3.873 1.298 0.287) 4.095 4.997 ( 1.777 3.269 -0.368) 3.739 5.048 ( 3.319 1.527 -0.155) 3.657 5.141 ( 1.082 -1.936 0.932) 2.406 5.181 ( 1.900 1.832 -0.979) 2.815 5.264 ( 1.728 -0.558 0.551) 1.898 5.341 ( -3.160 1.788 4.398) 5.703 5.628 ( -5.461 -5.717 -4.544) 9.119 ======================= Grid point 84 (24/59) ======================= q-point: (-0.62 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 7.880 0.000 0.000) 7.880 1.638 ( 4.641 0.000 0.000) 4.641 1.894 ( 1.150 0.000 0.000) 1.150 1.972 ( 1.114 0.000 0.000) 1.114 2.200 ( -5.450 0.000 0.000) 5.450 2.414 ( -7.613 0.000 0.000) 7.613 2.438 ( -0.899 0.000 0.000) 0.899 2.521 ( -2.653 0.000 0.000) 2.653 2.760 ( 5.409 0.000 -0.000) 5.409 2.768 ( 8.040 -0.000 0.000) 8.040 2.911 ( 3.602 0.000 0.000) 3.602 2.920 ( 1.683 0.000 0.000) 1.683 3.064 ( 1.789 -0.000 -0.000) 1.789 3.105 ( 6.420 0.000 0.000) 6.420 3.179 ( 0.985 0.000 0.000) 0.985 3.200 ( -2.695 -0.000 -0.000) 2.695 3.319 ( 2.433 0.000 0.000) 2.433 3.410 ( 3.096 0.000 0.000) 3.096 3.548 ( 1.289 0.000 0.000) 1.289 3.633 ( -5.176 -0.000 0.000) 5.176 3.644 ( -3.941 0.000 0.000) 3.941 3.757 ( -4.798 0.000 0.000) 4.798 3.781 ( -6.794 0.000 0.000) 6.794 3.860 ( -1.724 0.000 0.000) 1.724 3.900 ( -2.484 0.000 0.000) 2.484 3.956 ( -7.457 0.000 0.000) 7.457 4.042 ( -3.107 0.000 0.000) 3.107 4.070 ( 0.294 0.000 0.000) 0.294 4.271 ( -8.146 -0.000 0.000) 8.146 4.288 ( -5.898 0.000 0.000) 5.898 4.749 ( 3.715 0.000 0.000) 3.715 4.830 ( 3.660 -0.000 -0.000) 3.660 4.844 ( 4.777 0.000 0.000) 4.777 4.862 ( 5.346 0.000 -0.000) 5.346 4.979 ( 2.853 0.000 0.000) 2.853 5.041 ( 1.207 0.000 0.000) 1.207 5.074 ( 6.515 0.000 0.000) 6.515 5.096 ( 0.544 0.000 -0.000) 0.544 5.181 ( 3.919 0.000 0.000) 3.919 5.262 ( 1.161 0.000 0.000) 1.161 5.457 ( -3.662 -0.000 -0.000) 3.662 5.492 ( -6.333 0.000 0.000) 6.333 ======================= Grid point 89 (25/59) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 20.850 0.000 0.000) 20.850 0.628 ( 21.323 0.000 0.000) 21.323 1.109 ( 38.248 0.000 0.000) 38.248 2.256 ( -5.743 -0.000 -0.000) 5.743 2.423 ( -6.119 -0.000 -0.000) 6.119 2.433 ( -5.056 -0.000 -0.000) 5.056 2.516 ( -3.976 -0.000 -0.000) 3.976 2.610 ( 2.447 0.000 0.000) 2.447 2.677 ( -3.589 -0.000 -0.000) 3.589 2.696 ( -0.460 -0.000 -0.000) 0.460 2.783 ( 2.669 0.000 0.000) 2.669 2.987 ( -0.361 -0.000 -0.000) 0.361 3.035 ( -2.864 -0.000 -0.000) 2.864 3.070 ( -2.706 -0.000 -0.000) 2.706 3.115 ( -1.965 -0.000 -0.000) 1.965 3.222 ( 2.055 0.000 0.000) 2.055 3.228 ( 1.035 0.000 0.000) 1.035 3.437 ( 9.301 0.000 0.000) 9.301 3.589 ( 6.866 0.000 0.000) 6.866 3.668 ( -4.281 -0.000 -0.000) 4.281 3.705 ( -1.009 -0.000 -0.000) 1.009 3.815 ( -4.916 -0.000 -0.000) 4.916 3.897 ( 1.962 0.000 0.000) 1.962 4.042 ( -0.687 -0.000 -0.000) 0.687 4.183 ( -0.926 -0.000 -0.000) 0.926 4.211 ( -1.944 -0.000 -0.000) 1.944 4.311 ( -3.675 -0.000 -0.000) 3.675 4.400 ( -2.982 -0.000 -0.000) 2.982 4.443 ( -0.608 -0.000 -0.000) 0.608 4.478 ( -2.354 -0.000 -0.000) 2.354 4.553 ( 1.491 0.000 0.000) 1.491 4.578 ( -0.646 -0.000 -0.000) 0.646 4.635 ( -0.591 -0.000 -0.000) 0.591 4.697 ( -0.370 -0.000 -0.000) 0.370 4.810 ( 3.460 0.000 0.000) 3.460 4.923 ( 2.893 0.000 0.000) 2.893 4.972 ( 4.611 0.000 0.000) 4.611 5.101 ( -2.760 -0.000 -0.000) 2.760 5.155 ( -0.442 -0.000 -0.000) 0.442 5.159 ( 2.648 0.000 0.000) 2.648 5.272 ( -2.792 -0.000 -0.000) 2.792 5.833 ( -3.188 -0.000 -0.000) 3.188 ======================= Grid point 92 (26/59) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 6.147 6.147 9.535) 12.904 1.658 ( 5.501 5.501 3.884) 8.695 1.929 ( -0.730 -0.730 -2.376) 2.590 1.992 ( -1.104 -1.104 -7.210) 7.377 2.158 ( -3.258 -3.258 -4.324) 6.318 2.331 ( -5.484 -5.484 0.772) 7.794 2.425 ( 1.104 1.104 -0.289) 1.588 2.507 ( -2.140 -2.140 0.645) 3.095 2.802 ( 4.128 4.128 -0.380) 5.850 2.866 ( 5.660 5.660 2.452) 8.371 2.909 ( 4.171 4.171 1.165) 6.013 2.915 ( 1.175 1.175 -1.684) 2.365 3.078 ( 7.160 7.160 7.781) 12.770 3.083 ( 0.646 0.646 1.757) 1.981 3.189 ( -2.081 -2.081 0.236) 2.952 3.305 ( -1.473 -1.473 -2.582) 3.318 3.325 ( 0.789 0.789 -3.278) 3.462 3.483 ( -1.493 -1.493 1.451) 2.561 3.538 ( 1.366 1.366 -0.278) 1.951 3.557 ( -2.105 -2.105 0.095) 2.978 3.585 ( -5.841 -5.841 -0.556) 8.279 3.711 ( -3.844 -3.844 0.379) 5.450 3.767 ( -4.520 -4.520 -4.054) 7.570 3.863 ( -3.178 -3.178 0.456) 4.518 3.865 ( -1.577 -1.577 -1.028) 2.456 3.871 ( -3.129 -3.129 0.730) 4.485 4.022 ( 1.149 1.149 0.022) 1.626 4.107 ( 0.714 0.714 -0.650) 1.201 4.169 ( -2.674 -2.674 -0.868) 3.880 4.263 ( -5.082 -5.082 3.108) 7.830 4.788 ( 3.307 3.307 -0.114) 4.679 4.818 ( 4.068 4.068 1.657) 5.987 4.911 ( 1.046 1.046 0.656) 1.618 4.915 ( 0.131 0.131 -2.666) 2.672 4.998 ( 2.593 2.593 0.753) 3.744 5.015 ( 3.169 3.169 -0.699) 4.536 5.083 ( 2.306 2.306 -1.820) 3.734 5.162 ( -0.208 -0.208 0.685) 0.746 5.211 ( 2.524 2.524 -0.505) 3.605 5.319 ( 0.439 0.439 3.022) 3.085 5.346 ( -0.617 -0.617 3.853) 3.951 5.471 ( -5.388 -5.388 -6.543) 10.044 ======================= Grid point 93 (27/59) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 7.467 -6.966 -6.441) 12.073 1.684 ( 4.742 -6.849 -4.855) 9.642 1.915 ( -0.742 3.052 -0.973) 3.288 2.007 ( -3.520 6.528 0.913) 7.473 2.114 ( 0.829 5.493 -0.480) 5.576 2.290 ( -7.804 -2.489 0.948) 8.246 2.475 ( 0.645 0.987 4.672) 4.819 2.516 ( -1.352 -0.547 3.378) 3.680 2.779 ( 5.039 -1.242 -7.038) 8.744 2.864 ( 0.808 0.560 -4.909) 5.006 2.891 ( 6.852 0.104 -1.666) 7.052 2.977 ( 2.663 -1.757 0.085) 3.192 3.062 ( 4.478 -3.957 -2.598) 6.516 3.152 ( -0.706 -5.693 0.929) 5.812 3.169 ( 1.489 -1.355 -1.015) 2.255 3.273 ( 2.236 4.522 0.740) 5.099 3.351 ( 2.648 4.752 -0.012) 5.440 3.452 ( -2.316 -1.909 1.502) 3.356 3.526 ( -6.093 -1.800 -1.495) 6.527 3.555 ( -6.632 1.973 1.460) 7.072 3.606 ( -1.217 0.184 3.545) 3.753 3.683 ( -3.533 -2.157 -0.678) 4.195 3.728 ( -0.647 5.345 1.267) 5.531 3.816 ( -5.348 -1.074 0.166) 5.457 3.883 ( -1.193 0.572 3.894) 4.112 3.902 ( -3.079 0.630 4.082) 5.152 4.047 ( 1.623 -0.007 1.904) 2.502 4.115 ( 1.457 0.063 1.898) 2.394 4.170 ( -3.363 1.007 1.413) 3.784 4.260 ( -5.489 -2.847 5.018) 7.963 4.794 ( 4.872 0.038 -2.230) 5.359 4.845 ( 2.236 -3.058 -2.951) 4.802 4.887 ( 2.317 2.016 -0.737) 3.158 4.912 ( 1.452 1.292 -1.398) 2.394 5.006 ( 2.300 -0.292 -1.254) 2.636 5.036 ( 0.405 -0.136 -1.988) 2.034 5.082 ( 3.096 3.338 -2.567) 5.227 5.149 ( 0.830 -1.814 0.121) 1.999 5.227 ( 1.155 1.069 -1.351) 2.074 5.295 ( -1.320 -3.867 -3.323) 5.267 5.337 ( 1.695 -2.614 0.186) 3.121 5.469 ( -5.547 5.711 4.275) 9.037 ======================= Grid point 94 (28/59) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 11.469 -11.469 -7.637) 17.928 1.437 ( 11.011 -11.011 -9.827) 18.414 1.974 ( -5.438 5.438 0.082) 7.691 2.080 ( -9.079 9.079 -4.130) 13.487 2.229 ( 4.645 -4.645 -5.060) 8.291 2.254 ( -1.211 1.211 7.139) 7.342 2.533 ( 2.496 -2.496 2.577) 4.370 2.584 ( 4.300 -4.300 -5.509) 8.205 2.589 ( -1.212 1.212 4.183) 4.521 2.792 ( 0.695 -0.695 -4.345) 4.455 2.839 ( 4.837 -4.837 0.691) 6.875 2.906 ( 0.534 -0.534 -2.441) 2.555 3.027 ( 1.302 -1.302 -0.088) 1.843 3.116 ( 3.017 -3.017 2.228) 4.813 3.163 ( -0.537 0.537 -1.358) 1.556 3.324 ( -2.794 2.794 0.086) 3.952 3.340 ( 3.407 -3.407 -1.995) 5.215 3.429 ( -0.763 0.763 -1.710) 2.022 3.557 ( -5.014 5.014 -0.276) 7.096 3.617 ( -2.019 2.019 0.969) 3.015 3.668 ( -0.857 0.857 3.783) 3.972 3.693 ( -5.949 5.949 0.495) 8.427 3.799 ( -1.824 1.824 -0.749) 2.686 3.837 ( -3.703 3.703 0.766) 5.293 3.953 ( 0.009 -0.009 1.095) 1.095 3.969 ( -1.560 1.560 5.201) 5.649 4.117 ( -0.895 0.895 8.750) 8.841 4.163 ( -2.512 2.512 0.907) 3.666 4.233 ( 0.409 -0.409 7.619) 7.641 4.332 ( -2.361 2.361 5.478) 6.416 4.722 ( 4.190 -4.190 -4.007) 7.153 4.749 ( 3.835 -3.835 -2.981) 6.189 4.852 ( 1.902 -1.902 -3.672) 4.552 4.881 ( 1.387 -1.387 -3.764) 4.245 4.988 ( 0.411 -0.411 -2.756) 2.817 4.990 ( 0.764 -0.764 -0.506) 1.193 5.081 ( 1.300 -1.300 -0.582) 1.929 5.121 ( -1.573 1.573 -3.240) 3.930 5.180 ( 1.432 -1.432 -2.204) 2.993 5.232 ( -0.416 0.416 -2.484) 2.552 5.339 ( 2.256 -2.256 2.512) 4.061 5.597 ( -5.578 5.578 2.507) 8.277 ======================= Grid point 96 (29/59) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 18.416 -8.828 0.000) 20.423 0.968 ( 19.381 -6.613 0.000) 20.478 1.688 ( 32.115 -9.562 0.000) 33.508 2.145 ( -6.707 3.568 -0.000) 7.597 2.271 ( -7.481 6.629 -0.000) 9.995 2.389 ( -4.293 -0.773 -0.000) 4.362 2.454 ( -5.319 -2.616 -0.000) 5.927 2.577 ( -2.253 2.451 -0.000) 3.329 2.651 ( -0.535 -0.206 -0.000) 0.574 2.727 ( -1.562 -3.712 -0.000) 4.027 2.786 ( -0.669 0.249 -0.000) 0.714 2.940 ( -3.251 3.002 -0.000) 4.425 3.020 ( -5.079 -1.215 -0.000) 5.222 3.042 ( 0.714 -2.034 -0.000) 2.156 3.126 ( 2.765 -2.052 0.000) 3.443 3.228 ( 2.237 0.615 0.000) 2.319 3.301 ( 4.609 -1.906 0.000) 4.988 3.527 ( 3.505 3.253 0.000) 4.782 3.632 ( 0.032 -0.347 -0.000) 0.349 3.675 ( 0.425 0.327 0.000) 0.536 3.698 ( 0.320 0.223 0.000) 0.390 3.753 ( 1.355 -0.574 0.000) 1.472 3.896 ( -1.240 2.308 0.000) 2.620 4.002 ( 0.183 7.203 0.000) 7.206 4.100 ( 0.144 7.159 0.000) 7.160 4.173 ( -2.607 6.308 0.000) 6.825 4.211 ( -3.918 -0.709 -0.000) 3.982 4.365 ( -2.925 1.150 -0.000) 3.143 4.421 ( -2.613 -1.119 -0.000) 2.842 4.465 ( 0.172 4.204 0.000) 4.208 4.521 ( 0.929 -3.632 -0.000) 3.749 4.611 ( 1.907 -1.619 0.000) 2.501 4.652 ( -1.492 -3.289 -0.000) 3.612 4.762 ( 2.590 -5.705 -0.000) 6.265 4.867 ( 1.494 0.067 0.000) 1.496 4.936 ( -2.047 -1.927 -0.000) 2.811 5.041 ( 3.414 -1.390 0.000) 3.686 5.067 ( -3.665 -1.864 -0.000) 4.112 5.131 ( -1.103 1.396 0.000) 1.779 5.215 ( 4.296 -0.175 0.000) 4.299 5.271 ( -1.537 -3.630 -0.000) 3.942 5.751 ( -4.847 3.257 -0.000) 5.839 ======================= Grid point 97 (30/59) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( 18.514 0.000 7.240) 19.879 0.997 ( 18.936 0.000 10.152) 21.485 1.699 ( 31.526 0.000 11.176) 33.449 2.159 ( -5.649 -0.000 -1.915) 5.965 2.292 ( -7.096 -0.000 -4.050) 8.171 2.378 ( -6.070 -0.000 0.110) 6.071 2.454 ( -4.807 0.000 1.637) 5.078 2.589 ( -2.682 -0.000 -1.862) 3.265 2.650 ( -2.469 -0.000 0.093) 2.471 2.692 ( 0.870 0.000 0.692) 1.112 2.777 ( -0.740 -0.000 -1.416) 1.598 2.966 ( -1.169 -0.000 -2.069) 2.376 2.987 ( -3.181 -0.000 -1.679) 3.597 3.031 ( -0.969 0.000 0.716) 1.205 3.128 ( 0.607 0.000 3.110) 3.168 3.252 ( 1.884 0.000 0.580) 1.971 3.285 ( 4.634 0.000 1.250) 4.799 3.517 ( 5.122 -0.000 -3.922) 6.451 3.613 ( -1.418 -0.000 -1.560) 2.108 3.681 ( -1.281 -0.000 -0.891) 1.561 3.701 ( 4.822 0.000 1.562) 5.068 3.781 ( -2.860 0.000 4.271) 5.140 3.936 ( 1.634 0.000 1.151) 1.999 4.015 ( 0.703 -0.000 -4.143) 4.202 4.084 ( -1.448 -0.000 -5.563) 5.749 4.190 ( -3.440 -0.000 -4.385) 5.574 4.264 ( -3.616 -0.000 0.160) 3.620 4.308 ( -2.886 -0.000 -10.334) 10.729 4.407 ( -0.073 0.000 2.100) 2.101 4.461 ( -1.033 0.000 2.411) 2.623 4.530 ( 0.719 -0.000 -3.566) 3.637 4.569 ( 0.720 0.000 3.627) 3.698 4.681 ( -0.908 0.000 0.682) 1.135 4.727 ( 2.129 0.000 4.751) 5.206 4.830 ( 1.915 -0.000 -1.569) 2.476 4.971 ( -1.625 0.000 0.640) 1.746 5.016 ( 1.025 0.000 0.947) 1.396 5.090 ( -0.489 0.000 2.737) 2.780 5.174 ( -1.293 0.000 5.050) 5.213 5.199 ( 2.549 -0.000 -1.249) 2.838 5.250 ( 0.002 0.000 0.618) 0.618 5.776 ( -5.685 -0.000 -0.082) 5.686 ======================= Grid point 102 (31/59) ======================= q-point: (-0.62 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -0.587 -0.587 -4.839) 4.910 1.637 ( 0.587 0.587 -4.839) 4.910 1.857 ( -1.103 -1.103 -6.533) 6.716 1.857 ( 1.103 1.103 -6.533) 6.716 2.248 ( -5.696 -5.696 5.902) 9.986 2.248 ( 5.696 5.696 5.902) 9.986 2.560 ( -0.602 -0.602 4.422) 4.503 2.560 ( 0.602 0.602 4.422) 4.503 2.741 ( -1.921 -1.921 -6.851) 7.371 2.741 ( 1.921 1.921 -6.851) 7.371 2.957 ( -3.394 -3.394 -2.021) 5.208 2.957 ( 3.394 3.394 -2.021) 5.208 3.126 ( -3.558 -3.558 -1.437) 5.233 3.126 ( 3.558 3.558 -1.437) 5.233 3.193 ( -0.888 -0.888 -0.663) 1.420 3.193 ( 0.888 0.888 -0.663) 1.420 3.403 ( -5.209 -5.209 -1.194) 7.463 3.403 ( 5.209 5.209 -1.194) 7.463 3.477 ( -1.102 -1.102 0.062) 1.559 3.477 ( 1.102 1.102 0.062) 1.559 3.657 ( -1.483 -1.483 1.122) 2.379 3.657 ( 1.483 1.483 1.122) 2.379 3.775 ( -3.444 -3.444 1.961) 5.250 3.775 ( 3.444 3.444 1.961) 5.250 3.952 ( -0.944 -0.944 4.863) 5.043 3.952 ( 0.944 0.944 4.863) 5.043 4.120 ( -1.151 -1.151 4.789) 5.058 4.120 ( 1.151 1.151 4.789) 5.058 4.269 ( -3.772 -3.772 6.450) 8.370 4.269 ( 3.772 3.772 6.450) 8.370 4.809 ( -1.579 -1.579 -3.178) 3.884 4.809 ( 1.579 1.579 -3.178) 3.884 4.879 ( -0.094 -0.094 -3.323) 3.326 4.879 ( 0.094 0.094 -3.323) 3.326 5.001 ( -0.369 -0.369 -2.815) 2.863 5.001 ( 0.369 0.369 -2.815) 2.863 5.090 ( -3.050 -3.050 -3.550) 5.587 5.090 ( 3.050 3.050 -3.550) 5.587 5.212 ( -0.477 -0.477 -1.679) 1.809 5.212 ( 0.477 0.477 -1.679) 1.809 5.448 ( -0.235 -0.235 3.127) 3.145 5.448 ( 0.235 0.235 3.127) 3.145 ======================= Grid point 105 (32/59) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 15.657 -10.132 0.000) 18.650 1.330 ( 16.683 -8.679 0.000) 18.805 1.953 ( -7.923 7.974 -0.000) 11.241 2.024 ( -8.780 11.208 0.000) 14.238 2.190 ( 13.939 -8.981 0.000) 16.581 2.354 ( -2.490 -1.162 -0.000) 2.748 2.490 ( 3.147 -6.219 -0.000) 6.970 2.528 ( -3.211 -1.602 -0.000) 3.588 2.609 ( -4.920 -0.081 -0.000) 4.921 2.738 ( -1.654 0.203 -0.000) 1.666 2.803 ( -0.580 -3.845 -0.000) 3.888 2.871 ( -2.275 -2.670 -0.000) 3.508 2.958 ( -6.345 -1.651 -0.000) 6.556 3.091 ( 3.633 -0.981 0.000) 3.763 3.244 ( 7.858 -1.429 0.000) 7.987 3.271 ( 2.639 -0.076 0.000) 2.640 3.372 ( 3.407 0.392 0.000) 3.430 3.475 ( 1.955 6.391 0.000) 6.684 3.597 ( -0.212 5.733 0.000) 5.736 3.638 ( -1.758 2.354 0.000) 2.938 3.655 ( -3.300 4.335 0.000) 5.448 3.789 ( -2.218 4.545 0.000) 5.058 3.835 ( 1.809 4.078 0.000) 4.461 3.885 ( 2.010 4.810 0.000) 5.213 4.002 ( 1.976 4.057 0.000) 4.512 4.094 ( 0.963 3.383 0.000) 3.518 4.219 ( -0.395 -2.220 -0.000) 2.255 4.299 ( -1.949 2.559 0.000) 3.217 4.398 ( -2.424 -1.351 -0.000) 2.775 4.419 ( -0.499 1.524 0.000) 1.604 4.629 ( 1.675 -5.234 -0.000) 5.495 4.661 ( -1.096 -4.307 -0.000) 4.444 4.692 ( 0.145 -4.714 -0.000) 4.716 4.852 ( -0.374 1.868 0.000) 1.905 4.868 ( 0.996 -4.243 -0.000) 4.359 4.914 ( -3.307 -0.973 -0.000) 3.447 5.044 ( -3.192 -1.275 -0.000) 3.438 5.053 ( -3.040 0.172 -0.000) 3.045 5.150 ( 3.779 -1.671 0.000) 4.132 5.246 ( 1.708 1.923 0.000) 2.572 5.342 ( 2.029 -5.761 -0.000) 6.108 5.619 ( -6.082 4.364 -0.000) 7.486 ======================= Grid point 106 (33/59) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 17.130 -6.279 4.751) 18.853 1.289 ( 17.678 -4.425 7.489) 19.702 2.044 ( -4.078 4.389 -0.301) 5.999 2.078 ( 5.891 -3.001 -0.440) 6.626 2.194 ( -2.400 5.707 3.780) 7.254 2.306 ( 2.004 -2.433 -3.121) 4.436 2.418 ( -2.285 -2.856 1.601) 3.992 2.530 ( -3.810 0.006 -0.143) 3.813 2.606 ( -3.948 -0.651 -0.161) 4.005 2.722 ( -0.967 -3.316 1.716) 3.857 2.771 ( -0.524 -1.267 1.308) 1.895 2.862 ( -7.426 -0.247 1.310) 7.545 2.931 ( -6.126 -1.425 -0.306) 6.297 3.098 ( 5.801 0.453 -0.743) 5.866 3.193 ( 6.421 -2.066 -0.471) 6.761 3.293 ( 5.395 0.035 1.895) 5.718 3.365 ( 4.742 0.141 -1.291) 4.916 3.539 ( 1.563 2.973 -2.694) 4.306 3.625 ( -1.250 1.548 -2.104) 2.895 3.635 ( 0.825 -0.241 -1.559) 1.780 3.731 ( -0.365 1.530 3.448) 3.790 3.815 ( 4.711 -0.988 -0.920) 4.901 3.880 ( -1.038 7.350 -0.687) 7.454 3.991 ( 0.615 6.967 -1.716) 7.201 4.058 ( -0.666 3.596 -3.622) 5.147 4.123 ( -1.404 3.312 -4.173) 5.509 4.166 ( -1.712 1.411 -1.388) 2.617 4.270 ( -2.588 0.513 -9.014) 9.392 4.347 ( -1.563 4.030 -1.457) 4.561 4.481 ( 0.146 0.917 0.576) 1.092 4.566 ( 0.476 -3.002 3.747) 4.825 4.600 ( 0.565 -6.420 2.248) 6.825 4.689 ( -1.328 -2.342 3.625) 4.515 4.798 ( 2.100 -3.909 1.143) 4.582 4.844 ( -2.880 -3.187 -0.427) 4.317 4.935 ( -3.353 -0.449 1.290) 3.620 5.021 ( -2.844 -1.854 0.927) 3.519 5.113 ( 0.168 -0.491 6.514) 6.534 5.136 ( 0.463 0.166 1.023) 1.135 5.254 ( 1.106 -2.292 -1.598) 3.005 5.278 ( 3.760 0.050 0.419) 3.784 5.667 ( -6.752 2.905 -0.652) 7.379 ======================= Grid point 107 (34/59) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 15.514 0.000 8.268) 17.580 1.393 ( 15.760 0.000 10.484) 18.929 2.028 ( -5.661 -0.000 -5.406) 7.828 2.048 ( -5.803 -0.000 -3.300) 6.676 2.273 ( -3.989 -0.000 0.461) 4.016 2.303 ( 13.230 0.000 8.127) 15.526 2.434 ( -2.956 0.000 2.200) 3.684 2.529 ( -3.033 -0.000 0.020) 3.033 2.599 ( -3.683 0.000 1.794) 4.096 2.725 ( -1.415 0.000 1.037) 1.755 2.797 ( 4.355 0.000 3.730) 5.734 2.875 ( -7.389 -0.000 -0.675) 7.419 2.917 ( -3.515 -0.000 0.065) 3.515 3.070 ( 4.987 0.000 -1.206) 5.131 3.201 ( 3.449 0.000 1.901) 3.938 3.287 ( 4.491 -0.000 -2.727) 5.254 3.364 ( 3.795 0.000 0.075) 3.796 3.482 ( 1.544 -0.000 -6.231) 6.419 3.561 ( -0.185 -0.000 -5.023) 5.027 3.636 ( -2.396 -0.000 -0.103) 2.398 3.790 ( 3.101 0.000 1.332) 3.376 3.802 ( 0.422 0.000 0.983) 1.070 3.932 ( -0.235 -0.000 -4.936) 4.941 3.961 ( 0.120 -0.000 -1.615) 1.620 4.023 ( -0.714 -0.000 -6.254) 6.295 4.068 ( -1.107 -0.000 -2.809) 3.019 4.122 ( -2.252 -0.000 -6.778) 7.142 4.227 ( -0.025 -0.000 -1.206) 1.207 4.432 ( -2.686 0.000 3.137) 4.130 4.487 ( -0.215 0.000 0.599) 0.637 4.547 ( 2.566 0.000 2.310) 3.453 4.637 ( -1.443 0.000 4.176) 4.418 4.689 ( 2.094 0.000 1.696) 2.695 4.814 ( -0.720 0.000 2.002) 2.128 4.820 ( -1.918 0.000 3.106) 3.651 4.927 ( -2.063 -0.000 -0.821) 2.221 5.012 ( -2.578 -0.000 0.059) 2.579 5.128 ( 2.038 0.000 0.390) 2.075 5.177 ( 0.155 -0.000 -2.486) 2.491 5.229 ( -0.495 0.000 2.085) 2.143 5.330 ( 3.570 0.000 6.815) 7.693 5.672 ( -7.025 -0.000 -1.863) 7.267 ======================= Grid point 112 (35/59) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( 4.257 0.285 0.000) 4.267 1.588 ( 0.285 4.257 0.000) 4.267 1.766 ( 3.539 -0.321 0.000) 3.554 1.766 ( -0.321 3.539 0.000) 3.554 2.331 ( -2.510 -2.753 -0.000) 3.725 2.331 ( -2.753 -2.510 -0.000) 3.725 2.544 ( -2.589 -4.840 -0.000) 5.489 2.544 ( -4.840 -2.589 -0.000) 5.489 2.651 ( 1.953 -2.048 0.000) 2.830 2.651 ( -2.048 1.953 -0.000) 2.830 2.867 ( -3.002 -4.865 -0.000) 5.717 2.867 ( -4.865 -3.002 -0.000) 5.717 3.054 ( 7.800 -7.226 0.000) 10.632 3.054 ( -7.226 7.800 -0.000) 10.632 3.275 ( 6.501 1.697 0.000) 6.719 3.275 ( 1.697 6.501 0.000) 6.719 3.438 ( 3.840 2.423 0.000) 4.541 3.438 ( 2.423 3.840 0.000) 4.541 3.537 ( 4.779 4.215 0.000) 6.373 3.537 ( 4.215 4.779 0.000) 6.373 3.657 ( 2.416 -3.065 0.000) 3.903 3.657 ( -3.065 2.416 -0.000) 3.903 3.854 ( 3.224 2.914 0.000) 4.346 3.854 ( 2.914 3.224 0.000) 4.346 4.046 ( 3.266 0.650 0.000) 3.330 4.046 ( 0.650 3.266 0.000) 3.330 4.251 ( 0.193 -1.232 -0.000) 1.248 4.251 ( -1.232 0.193 -0.000) 1.248 4.398 ( -1.120 -1.143 0.000) 1.600 4.398 ( -1.143 -1.120 0.000) 1.600 4.676 ( -3.199 -3.282 -0.000) 4.583 4.676 ( -3.282 -3.199 -0.000) 4.583 4.792 ( 1.396 -2.753 -0.000) 3.087 4.792 ( -2.753 1.396 -0.000) 3.087 4.899 ( -0.820 -1.171 -0.000) 1.429 4.899 ( -1.171 -0.820 -0.000) 1.429 5.025 ( -1.831 -2.380 -0.000) 3.003 5.025 ( -2.380 -1.831 -0.000) 3.003 5.218 ( 3.091 -0.210 0.000) 3.098 5.218 ( -0.210 3.091 0.000) 3.098 5.471 ( 3.368 -5.996 -0.000) 6.877 5.471 ( -5.996 3.368 -0.000) 6.877 ======================= Grid point 114 (36/59) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 13.722 -7.009 2.746) 15.651 1.590 ( 14.080 -5.000 5.059) 15.775 1.860 ( -6.044 8.500 1.334) 10.515 1.929 ( -7.462 10.344 2.813) 13.061 2.165 ( -3.153 -3.092 -8.762) 9.812 2.345 ( -3.849 -2.529 0.470) 4.630 2.476 ( -3.049 -5.806 1.891) 6.825 2.520 ( -4.166 -3.117 1.084) 5.315 2.600 ( 1.523 -1.847 2.127) 3.202 2.717 ( -5.545 0.224 2.845) 6.236 2.763 ( -2.753 -6.305 -0.380) 6.890 2.847 ( -6.626 -2.744 0.999) 7.241 2.974 ( 11.267 -6.528 3.290) 13.430 3.150 ( 2.852 3.948 -0.093) 4.871 3.295 ( 5.943 1.502 -1.494) 6.310 3.358 ( 3.988 5.446 -1.697) 6.960 3.409 ( 4.940 1.079 -2.081) 5.468 3.525 ( 2.244 1.596 1.572) 3.170 3.582 ( 1.995 3.379 -1.329) 4.143 3.630 ( 1.419 5.031 -0.900) 5.304 3.668 ( 1.144 4.033 3.333) 5.356 3.747 ( -2.275 8.007 -0.206) 8.326 3.849 ( 3.342 3.616 -4.123) 6.422 3.905 ( 0.843 3.374 -0.214) 3.484 4.021 ( 3.320 1.050 -3.892) 5.223 4.075 ( -0.619 3.046 -4.193) 5.220 4.189 ( 1.349 -1.511 -3.781) 4.290 4.234 ( -0.344 0.968 -5.762) 5.853 4.277 ( -2.484 1.431 -5.411) 6.124 4.466 ( 1.487 2.089 1.947) 3.220 4.608 ( -3.395 -5.252 2.176) 6.622 4.671 ( -3.914 -4.366 3.923) 7.055 4.737 ( 0.953 -6.176 3.546) 7.185 4.819 ( -3.480 -0.275 0.249) 3.499 4.868 ( -1.509 -3.282 1.740) 4.010 4.927 ( -1.126 -3.551 1.828) 4.150 4.996 ( -4.013 -1.621 -0.041) 4.329 5.055 ( -3.093 0.727 7.368) 8.024 5.210 ( 4.385 -0.726 0.181) 4.449 5.262 ( 0.726 2.174 0.604) 2.370 5.371 ( 3.548 -5.390 -1.571) 6.641 5.519 ( -6.999 3.923 -0.958) 8.080 ======================= Grid point 115 (37/59) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 13.215 -4.239 4.265) 14.518 1.622 ( 13.225 -3.030 5.989) 14.830 1.933 ( -6.756 1.256 -3.462) 7.694 1.964 ( -4.269 1.231 -6.008) 7.472 2.150 ( -4.545 5.127 2.003) 7.138 2.338 ( -5.848 2.373 1.715) 6.540 2.441 ( -2.503 -4.141 4.003) 6.280 2.515 ( -1.014 -1.691 3.129) 3.698 2.622 ( 1.929 -2.721 2.682) 4.280 2.685 ( -5.647 -2.644 1.784) 6.485 2.760 ( -7.660 -1.176 2.600) 8.175 2.829 ( -5.035 -1.529 0.686) 5.306 2.973 ( 11.484 -3.186 6.228) 13.447 3.154 ( 5.662 0.350 -3.430) 6.629 3.268 ( 5.857 0.438 -3.162) 6.670 3.364 ( 4.985 0.704 -4.648) 6.852 3.404 ( 5.382 2.747 -2.467) 6.527 3.502 ( 0.786 -1.082 -4.319) 4.521 3.574 ( -0.570 -2.052 -3.610) 4.191 3.641 ( 3.602 1.118 -0.605) 3.820 3.775 ( 1.685 3.868 1.241) 4.398 3.820 ( 0.762 4.436 -1.576) 4.768 3.866 ( 0.734 6.154 -0.734) 6.241 3.952 ( -0.979 1.493 -5.065) 5.371 3.993 ( -0.471 1.789 -5.095) 5.421 4.054 ( -0.152 3.101 0.108) 3.106 4.113 ( 0.363 -1.598 -5.635) 5.869 4.173 ( 2.310 5.958 -1.647) 6.599 4.333 ( -0.813 7.826 0.200) 7.870 4.475 ( 0.514 -0.837 -1.048) 1.436 4.628 ( -2.040 -2.093 6.107) 6.771 4.649 ( -1.622 -5.648 3.215) 6.698 4.724 ( -0.881 -3.877 3.637) 5.388 4.788 ( -2.473 -3.468 -0.029) 4.259 4.847 ( -1.184 -3.527 2.788) 4.649 4.899 ( -3.683 -2.704 2.124) 5.038 4.975 ( -4.502 -1.390 -0.302) 4.722 5.143 ( -2.526 0.003 2.239) 3.376 5.203 ( 3.242 -1.552 -0.151) 3.598 5.251 ( 2.162 -2.082 -1.393) 3.309 5.369 ( 3.780 1.863 6.004) 7.336 5.550 ( -7.260 2.759 -1.571) 7.924 ======================= Grid point 116 (38/59) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 5.080 0.000 -1.246) 5.230 1.610 ( 1.552 -0.000 -4.694) 4.944 1.898 ( -2.057 -0.000 -3.525) 4.082 1.933 ( 3.747 0.000 5.149) 6.368 2.214 ( -4.397 0.000 2.559) 5.088 2.419 ( -3.787 0.000 3.436) 5.113 2.481 ( -2.503 0.000 4.866) 5.472 2.546 ( -1.019 0.000 3.354) 3.506 2.622 ( 3.097 0.000 1.041) 3.268 2.710 ( -3.060 0.000 1.922) 3.614 2.770 ( -7.578 -0.000 1.866) 7.804 2.826 ( -3.930 -0.000 0.523) 3.965 3.016 ( -0.894 -0.000 -2.824) 2.962 3.079 ( 5.044 -0.000 -3.536) 6.160 3.233 ( 5.015 0.000 -1.091) 5.132 3.296 ( 5.595 -0.000 -4.604) 7.246 3.368 ( 6.170 -0.000 -3.583) 7.135 3.426 ( 2.702 -0.000 -4.545) 5.288 3.504 ( -1.129 -0.000 -2.234) 2.503 3.672 ( 4.264 0.000 3.278) 5.378 3.820 ( 3.071 0.000 -0.394) 3.097 3.823 ( 1.748 -0.000 -2.126) 2.752 3.887 ( -0.742 -0.000 -1.919) 2.057 3.896 ( -0.066 -0.000 -3.763) 3.763 3.942 ( 0.155 -0.000 -1.365) 1.373 4.039 ( -0.661 -0.000 -2.961) 3.034 4.101 ( 1.357 0.000 2.497) 2.842 4.226 ( 2.608 -0.000 -1.946) 3.254 4.432 ( -2.092 0.000 2.028) 2.914 4.499 ( -0.816 0.000 2.154) 2.304 4.584 ( -0.267 0.000 0.838) 0.879 4.659 ( 0.244 0.000 0.184) 0.306 4.734 ( -3.198 0.000 1.471) 3.520 4.785 ( -1.371 0.000 3.049) 3.343 4.866 ( -1.081 0.000 2.549) 2.768 4.902 ( -2.575 0.000 1.253) 2.864 4.959 ( -5.076 -0.000 0.609) 5.113 5.151 ( 2.697 -0.000 -3.357) 4.306 5.154 ( 0.791 0.000 0.007) 0.791 5.233 ( -0.215 -0.000 -0.220) 0.307 5.485 ( 1.078 0.000 5.052) 5.166 5.555 ( -3.686 -0.000 1.025) 3.826 ======================= Grid point 123 (39/59) ======================= q-point: ( 0.62 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 1.363 1.363 -2.105) 2.854 1.799 ( 2.171 2.171 -1.113) 3.266 1.841 ( -0.811 -0.811 0.356) 1.201 1.871 ( 2.120 2.120 3.303) 4.461 2.074 ( 2.231 2.231 2.393) 3.960 2.260 ( -3.893 -3.893 -0.581) 5.536 2.453 ( -4.334 -4.334 1.976) 6.440 2.515 ( -1.785 -1.785 3.638) 4.428 2.639 ( -2.588 -2.588 5.339) 6.473 2.682 ( -6.295 -6.295 4.151) 9.822 2.712 ( -3.782 -3.782 0.185) 5.352 2.791 ( -4.027 -4.027 2.126) 6.079 3.128 ( 2.190 2.190 -2.125) 3.757 3.187 ( 3.764 3.764 -2.264) 5.784 3.341 ( 3.359 3.359 -3.903) 6.148 3.376 ( 5.477 5.477 -0.840) 7.791 3.409 ( 3.680 3.680 -5.453) 7.538 3.536 ( -1.602 -1.602 -0.571) 2.337 3.615 ( 1.052 1.052 -5.279) 5.485 3.643 ( 4.590 4.590 0.186) 6.495 3.707 ( 3.248 3.248 -1.110) 4.725 3.782 ( 4.213 4.213 2.793) 6.580 3.840 ( 3.865 3.865 -2.067) 5.844 3.948 ( 3.557 3.557 1.996) 5.411 3.949 ( -0.175 -0.175 -6.515) 6.520 4.013 ( 1.632 1.632 -3.300) 4.028 4.125 ( 0.149 0.149 -6.188) 6.192 4.200 ( 3.751 3.751 -3.133) 6.161 4.235 ( 1.667 1.667 -0.677) 2.453 4.495 ( 1.956 1.956 -1.783) 3.291 4.621 ( -2.571 -2.571 5.907) 6.936 4.654 ( -5.347 -5.347 3.400) 8.291 4.769 ( -4.191 -4.191 2.946) 6.618 4.799 ( -2.912 -2.912 4.298) 5.952 4.870 ( -3.494 -3.494 2.471) 5.525 4.912 ( -3.372 -3.372 0.490) 4.794 4.932 ( -2.981 -2.981 -0.322) 4.229 5.113 ( -1.854 -1.854 4.025) 4.804 5.237 ( 1.092 1.092 -1.784) 2.360 5.320 ( 0.059 0.059 2.087) 2.088 5.402 ( 1.733 1.733 2.790) 3.714 5.427 ( -0.927 -0.927 -1.375) 1.900 ======================= Grid point 125 (40/59) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( -2.160 -4.246 -11.576) 12.518 1.593 ( -5.683 -2.566 -13.050) 14.463 1.929 ( 5.759 -0.089 4.176) 7.114 2.012 ( 6.265 4.090 8.202) 11.101 2.178 ( 1.931 -0.535 5.246) 5.616 2.305 ( -5.142 5.202 4.834) 8.768 2.449 ( -2.949 -1.130 4.348) 5.374 2.549 ( -0.958 -2.003 3.612) 4.240 2.642 ( -4.682 -3.350 3.271) 6.621 2.676 ( -5.329 -3.436 4.848) 7.982 2.702 ( -1.963 -1.774 1.318) 2.956 2.779 ( -4.193 -1.668 2.014) 4.942 2.986 ( -3.920 -2.442 -15.757) 16.420 3.116 ( 0.024 -0.249 -8.467) 8.470 3.334 ( 6.746 1.542 -1.098) 7.006 3.376 ( 6.714 1.864 -3.123) 7.636 3.437 ( 2.514 1.677 -2.282) 3.787 3.488 ( 5.465 -0.181 -1.962) 5.810 3.535 ( 3.911 -1.790 -2.979) 5.232 3.703 ( 2.817 2.883 0.850) 4.120 3.790 ( 0.497 5.313 0.472) 5.357 3.830 ( -1.011 2.814 -0.378) 3.014 3.890 ( 1.929 0.138 1.039) 2.195 3.921 ( 6.040 1.709 -0.750) 6.322 3.939 ( 0.946 0.673 -2.943) 3.164 4.021 ( -1.182 0.749 -3.058) 3.363 4.136 ( 4.359 2.969 2.236) 5.729 4.206 ( 5.615 5.252 -1.438) 7.822 4.321 ( -1.329 9.983 0.802) 10.103 4.475 ( 1.054 -1.267 -0.614) 1.759 4.626 ( -5.965 -3.469 1.628) 7.089 4.675 ( -0.424 -1.011 2.234) 2.489 4.730 ( -0.984 -6.669 2.138) 7.072 4.798 ( -3.455 -4.700 3.645) 6.878 4.843 ( -3.309 -2.085 2.094) 4.436 4.881 ( -5.203 -2.553 0.958) 5.874 4.908 ( -2.496 -1.613 0.441) 3.004 5.127 ( -3.026 -0.803 1.462) 3.456 5.209 ( 2.059 -0.496 -2.699) 3.431 5.264 ( 1.735 -2.822 -1.721) 3.733 5.422 ( -4.654 1.866 -1.874) 5.353 5.550 ( 3.478 2.719 9.273) 10.271 ======================= Grid point 126 (41/59) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -6.546 -0.000 -16.296) 17.561 1.380 ( -9.899 -0.000 -15.118) 18.071 1.998 ( 5.085 0.000 5.208) 7.279 2.164 ( 9.114 0.000 8.081) 12.181 2.205 ( -1.230 -0.000 0.358) 1.281 2.420 ( -2.421 0.000 3.826) 4.528 2.503 ( -2.748 -0.000 -7.624) 8.104 2.550 ( -0.941 0.000 3.032) 3.175 2.604 ( -0.911 -0.000 -2.884) 3.025 2.672 ( -3.332 -0.000 0.814) 3.430 2.731 ( -7.225 0.000 4.851) 8.702 2.800 ( -1.916 -0.000 -4.081) 4.508 2.813 ( -2.022 0.000 4.374) 4.819 3.010 ( -4.723 -0.000 -4.647) 6.626 3.293 ( 3.557 -0.000 -4.177) 5.486 3.373 ( 5.810 -0.000 -2.022) 6.152 3.393 ( -2.144 -0.000 -4.078) 4.607 3.477 ( 8.778 0.000 -1.155) 8.854 3.521 ( 7.709 0.000 3.223) 8.355 3.733 ( -0.038 0.000 0.304) 0.307 3.793 ( 0.132 -0.000 -4.421) 4.423 3.879 ( 3.671 0.000 3.876) 5.339 3.888 ( -0.537 -0.000 -1.051) 1.180 3.921 ( -1.476 0.000 1.785) 2.317 3.937 ( 6.490 0.000 0.719) 6.530 4.000 ( 0.325 -0.000 -1.401) 1.438 4.175 ( 5.113 0.000 1.855) 5.439 4.251 ( 4.897 0.000 -1.012) 5.000 4.442 ( -0.634 0.000 2.516) 2.595 4.509 ( -1.627 0.000 0.597) 1.733 4.580 ( -0.580 -0.000 -0.438) 0.726 4.627 ( -2.996 -0.000 -0.093) 2.997 4.718 ( 0.195 -0.000 -0.742) 0.767 4.781 ( -3.197 -0.000 0.151) 3.201 4.867 ( -2.134 0.000 1.263) 2.480 4.872 ( -3.635 -0.000 0.086) 3.636 4.909 ( -5.608 0.000 2.969) 6.345 5.141 ( -2.093 0.000 0.993) 2.317 5.168 ( 2.977 -0.000 -1.612) 3.385 5.228 ( 0.563 -0.000 -0.920) 1.078 5.404 ( -4.388 -0.000 -2.835) 5.224 5.696 ( 4.263 0.000 8.373) 9.396 ======================= Grid point 133 (42/59) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -4.678 -4.678 -17.973) 19.152 1.290 ( -5.486 -5.486 -16.900) 18.596 2.026 ( 0.433 0.433 -0.513) 0.799 2.207 ( 4.932 4.932 8.312) 10.851 2.266 ( -0.576 -0.576 -0.661) 1.049 2.369 ( 3.927 3.927 7.525) 9.353 2.476 ( -3.126 -3.126 -3.954) 5.931 2.544 ( -1.010 -1.010 -5.168) 5.362 2.591 ( -0.936 -0.936 3.901) 4.119 2.658 ( -0.907 -0.907 -1.403) 1.901 2.669 ( -4.893 -4.893 5.803) 9.030 2.773 ( -0.276 -0.276 1.852) 1.892 2.826 ( -2.422 -2.422 4.191) 5.413 2.967 ( -2.752 -2.752 -7.454) 8.409 3.329 ( 1.158 1.158 -4.578) 4.863 3.364 ( -1.369 -1.369 -4.880) 5.251 3.418 ( 3.366 3.366 -3.597) 5.967 3.557 ( 4.529 4.529 -2.662) 6.936 3.596 ( 3.240 3.240 2.251) 5.105 3.731 ( 1.645 1.645 -1.413) 2.722 3.775 ( -0.281 -0.281 -1.828) 1.871 3.875 ( -1.851 -1.851 -1.806) 3.180 3.896 ( 1.822 1.822 3.635) 4.456 3.919 ( 1.320 1.320 2.576) 3.181 3.982 ( 1.642 1.642 -1.838) 2.962 4.010 ( 1.063 1.063 0.556) 1.603 4.229 ( 5.697 5.697 -0.231) 8.061 4.331 ( 4.010 4.010 3.656) 6.747 4.338 ( 7.453 7.453 1.159) 10.604 4.485 ( 0.735 0.735 0.083) 1.043 4.558 ( -4.312 -4.312 0.678) 6.136 4.664 ( -1.397 -1.397 -3.149) 3.717 4.757 ( -3.309 -3.309 2.947) 5.531 4.770 ( -3.241 -3.241 1.532) 4.833 4.790 ( -4.805 -4.805 1.409) 6.940 4.843 ( -2.329 -2.329 1.127) 3.481 4.888 ( -1.543 -1.543 -0.314) 2.205 5.114 ( -1.910 -1.910 1.901) 3.303 5.200 ( 1.042 1.042 -1.697) 2.247 5.240 ( -1.389 -1.389 -1.473) 2.455 5.359 ( -0.505 -0.505 -1.942) 2.069 5.726 ( 2.783 2.783 8.870) 9.704 ======================= Grid point 134 (43/59) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( -5.551 -0.000 -19.745) 20.511 0.996 ( -9.387 -0.000 -19.112) 21.293 1.803 ( -8.048 -0.000 -29.966) 31.028 2.213 ( 4.222 0.000 -0.307) 4.233 2.358 ( 3.888 0.000 5.805) 6.986 2.394 ( -1.511 0.000 4.330) 4.586 2.510 ( 5.009 0.000 6.418) 8.141 2.617 ( 0.643 0.000 4.379) 4.426 2.626 ( 0.823 0.000 2.024) 2.185 2.666 ( -1.750 0.000 3.173) 3.623 2.701 ( -3.205 0.000 1.596) 3.580 2.755 ( -1.664 -0.000 -2.549) 3.044 2.887 ( -0.722 0.000 6.980) 7.018 2.925 ( -4.930 0.000 4.261) 6.516 3.268 ( 1.428 -0.000 -3.966) 4.215 3.295 ( -2.105 -0.000 -4.421) 4.896 3.378 ( 2.712 -0.000 -4.638) 5.373 3.528 ( 3.579 -0.000 -5.185) 6.301 3.624 ( 1.956 -0.000 -2.738) 3.365 3.720 ( 2.689 -0.000 -0.811) 2.808 3.760 ( -0.645 -0.000 -0.046) 0.647 3.872 ( -1.128 0.000 2.393) 2.645 3.894 ( -2.073 -0.000 -0.738) 2.201 3.984 ( 1.490 -0.000 -0.602) 1.607 3.987 ( 0.975 0.000 0.959) 1.368 4.054 ( 2.914 0.000 7.409) 7.962 4.263 ( 4.893 0.000 -1.230) 5.045 4.372 ( 8.748 0.000 2.173) 9.014 4.459 ( -2.717 -0.000 -2.067) 3.414 4.491 ( 2.718 0.000 2.608) 3.767 4.579 ( 0.215 0.000 -0.024) 0.217 4.587 ( -1.144 -0.000 -0.383) 1.206 4.705 ( 0.680 -0.000 -1.285) 1.454 4.748 ( -1.206 -0.000 0.362) 1.259 4.807 ( -3.944 -0.000 -1.436) 4.197 4.830 ( -7.311 -0.000 2.131) 7.615 4.874 ( -2.535 -0.000 0.621) 2.610 5.126 ( -2.254 0.000 1.574) 2.750 5.186 ( 2.044 -0.000 -1.311) 2.428 5.211 ( -1.105 -0.000 -1.163) 1.604 5.334 ( -1.103 -0.000 -1.443) 1.816 5.860 ( 3.574 0.000 6.900) 7.771 ======================= Grid point 143 (44/59) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -0.000 -0.000 -21.926) 21.926 0.627 ( -0.000 -0.000 -21.926) 21.926 1.217 ( -0.000 -0.000 -41.151) 41.151 2.267 ( 0.000 0.000 3.539) 3.539 2.451 ( 0.000 0.000 4.328) 4.328 2.451 ( 0.000 0.000 4.328) 4.328 2.632 ( -0.000 -0.000 -1.501) 1.501 2.639 ( -0.000 -0.000 -2.936) 2.936 2.652 ( 0.000 0.000 0.216) 0.216 2.687 ( 0.000 0.000 2.910) 2.910 2.687 ( 0.000 0.000 2.910) 2.910 2.788 ( 0.000 0.000 11.374) 11.374 2.973 ( 0.000 0.000 5.956) 5.956 2.973 ( 0.000 0.000 5.956) 5.956 3.225 ( -0.000 -0.000 -3.441) 3.441 3.225 ( -0.000 -0.000 -3.441) 3.441 3.335 ( -0.000 -0.000 -3.911) 3.911 3.448 ( -0.000 -0.000 -8.522) 8.522 3.552 ( -0.000 -0.000 -5.358) 5.358 3.765 ( 0.000 0.000 1.077) 1.077 3.765 ( 0.000 0.000 1.077) 1.077 3.809 ( -0.000 -0.000 -5.471) 5.471 3.951 ( 0.000 0.000 6.013) 6.013 3.997 ( 0.000 0.000 1.476) 1.476 3.997 ( 0.000 0.000 1.476) 1.476 4.200 ( 0.000 0.000 8.935) 8.935 4.283 ( -0.000 -0.000 -0.358) 0.358 4.395 ( -0.000 -0.000 -4.562) 4.562 4.395 ( -0.000 -0.000 -4.562) 4.562 4.585 ( 0.000 0.000 0.895) 0.895 4.596 ( 0.000 0.000 1.656) 1.656 4.596 ( 0.000 0.000 1.656) 1.656 4.733 ( -0.000 -0.000 -4.550) 4.550 4.733 ( 0.000 0.000 1.994) 1.994 4.752 ( 0.000 0.000 0.832) 0.832 4.752 ( 0.000 0.000 0.832) 0.832 4.861 ( 0.000 0.000 0.523) 0.523 5.123 ( 0.000 0.000 0.501) 0.501 5.181 ( -0.000 -0.000 -1.429) 1.429 5.181 ( -0.000 -0.000 -1.429) 1.429 5.320 ( -0.000 -0.000 -0.038) 0.038 5.977 ( 0.000 0.000 5.313) 5.313 ======================= Grid point 163 (45/59) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -0.083 -0.083 0.000) 0.118 1.740 ( 0.083 0.083 0.000) 0.118 1.960 ( -2.213 -2.213 0.000) 3.130 1.960 ( 2.213 2.213 0.000) 3.130 2.165 ( -4.539 -4.539 0.000) 6.419 2.165 ( 4.539 4.539 0.000) 6.419 2.457 ( -1.300 -1.300 0.000) 1.838 2.457 ( 1.300 1.300 0.000) 1.838 2.891 ( -2.159 -2.159 0.000) 3.053 2.891 ( 2.159 2.159 0.000) 3.053 2.983 ( -1.339 -1.339 0.000) 1.894 2.983 ( 1.339 1.339 0.000) 1.894 3.084 ( -1.778 -1.778 0.000) 2.514 3.084 ( 1.778 1.778 0.000) 2.514 3.344 ( -2.371 -2.371 -0.000) 3.353 3.344 ( 2.371 2.371 -0.000) 3.353 3.350 ( -3.585 -3.585 0.000) 5.070 3.350 ( 3.585 3.585 0.000) 5.070 3.459 ( -0.963 -0.963 0.000) 1.362 3.459 ( 0.963 0.963 0.000) 1.362 3.624 ( -3.419 -3.419 0.000) 4.835 3.624 ( 3.419 3.419 0.000) 4.835 3.749 ( -3.063 -3.063 0.000) 4.331 3.749 ( 3.063 3.063 0.000) 4.331 3.839 ( -0.022 -0.022 0.000) 0.031 3.839 ( 0.022 0.022 0.000) 0.031 4.086 ( -2.848 -2.848 0.000) 4.027 4.086 ( 2.848 2.848 0.000) 4.027 4.155 ( -2.499 -2.499 0.000) 3.535 4.155 ( 2.499 2.499 0.000) 3.535 4.867 ( -1.603 -1.603 0.000) 2.267 4.867 ( 1.603 1.603 0.000) 2.267 4.913 ( -0.723 -0.723 0.000) 1.023 4.913 ( 0.723 0.723 0.000) 1.023 5.046 ( -0.780 -0.780 0.000) 1.102 5.046 ( 0.780 0.780 0.000) 1.102 5.136 ( -1.644 -1.644 0.000) 2.325 5.136 ( 1.644 1.644 0.000) 2.325 5.303 ( -2.506 -2.506 -0.000) 3.545 5.303 ( 2.506 2.506 -0.000) 3.545 5.349 ( -1.806 -1.806 0.000) 2.554 5.349 ( 1.806 1.806 0.000) 2.554 ======================= Grid point 170 (46/59) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 19.144 0.000 0.000) 19.144 1.200 ( 19.435 0.000 0.000) 19.435 2.030 ( 21.141 0.000 0.000) 21.141 2.093 ( -4.650 -0.000 -0.000) 4.650 2.214 ( -8.148 -0.000 -0.000) 8.148 2.345 ( -7.265 -0.000 -0.000) 7.265 2.357 ( 3.138 0.000 0.000) 3.138 2.539 ( -5.223 -0.000 -0.000) 5.223 2.617 ( -4.736 -0.000 -0.000) 4.736 2.672 ( -1.974 -0.000 -0.000) 1.974 2.742 ( -2.416 -0.000 -0.000) 2.416 2.850 ( -10.120 -0.000 -0.000) 10.120 2.921 ( -6.908 -0.000 -0.000) 6.908 3.141 ( 10.322 0.000 0.000) 10.322 3.158 ( 6.032 0.000 0.000) 6.032 3.270 ( 3.654 0.000 0.000) 3.654 3.378 ( 7.553 0.000 0.000) 7.553 3.606 ( 0.017 0.000 0.000) 0.017 3.631 ( 3.386 0.000 0.000) 3.386 3.662 ( -3.084 -0.000 -0.000) 3.084 3.700 ( 1.351 0.000 0.000) 1.351 3.809 ( 7.438 0.000 0.000) 7.438 3.942 ( 0.598 0.000 0.000) 0.598 4.063 ( 1.267 0.000 0.000) 1.267 4.139 ( -2.385 -0.000 -0.000) 2.385 4.169 ( -0.623 -0.000 -0.000) 0.623 4.199 ( -3.372 -0.000 -0.000) 3.372 4.334 ( -2.721 -0.000 -0.000) 2.721 4.368 ( -2.823 -0.000 -0.000) 2.823 4.443 ( 0.413 0.000 0.000) 0.413 4.536 ( -0.997 -0.000 -0.000) 0.997 4.570 ( -4.618 -0.000 -0.000) 4.618 4.653 ( 3.224 0.000 0.000) 3.224 4.727 ( 0.863 0.000 0.000) 0.863 4.846 ( -4.520 -0.000 -0.000) 4.520 4.920 ( 1.877 0.000 0.000) 1.877 4.972 ( -7.042 -0.000 -0.000) 7.042 5.064 ( 0.290 0.000 0.000) 0.290 5.133 ( 1.414 0.000 0.000) 1.414 5.245 ( 1.512 0.000 0.000) 1.512 5.279 ( 3.922 0.000 0.000) 3.922 5.691 ( -6.877 -0.000 -0.000) 6.877 ======================= Grid point 179 (47/59) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 17.103 -4.685 0.000) 17.733 1.485 ( 17.197 -3.519 0.000) 17.553 1.975 ( -4.592 7.794 0.000) 9.046 2.049 ( -7.311 7.689 -0.000) 10.610 2.196 ( 0.974 -3.896 -0.000) 4.016 2.270 ( -5.530 -2.772 -0.000) 6.186 2.423 ( -3.273 -2.020 -0.000) 3.846 2.472 ( -5.475 -1.318 -0.000) 5.631 2.543 ( -3.795 -2.217 -0.000) 4.395 2.669 ( -6.195 -6.548 -0.000) 9.014 2.707 ( -7.143 0.473 -0.000) 7.159 2.817 ( -3.953 -0.768 -0.000) 4.027 2.868 ( 11.519 -4.647 0.000) 12.421 3.217 ( 8.384 4.382 0.000) 9.460 3.318 ( 7.551 -0.550 0.000) 7.571 3.365 ( 9.502 -2.472 0.000) 9.818 3.458 ( 5.287 3.345 0.000) 6.256 3.580 ( 1.663 4.266 0.000) 4.579 3.616 ( -0.116 -0.076 -0.000) 0.139 3.683 ( 2.149 3.250 0.000) 3.897 3.706 ( 1.769 2.013 0.000) 2.680 3.862 ( -1.495 8.110 0.000) 8.246 3.907 ( 4.517 -0.332 0.000) 4.529 4.000 ( -0.641 9.660 0.000) 9.681 4.093 ( 1.034 3.530 0.000) 3.679 4.141 ( -0.286 2.233 0.000) 2.251 4.173 ( -0.084 -3.458 -0.000) 3.459 4.298 ( -2.506 1.088 -0.000) 2.732 4.342 ( -1.308 -1.008 -0.000) 1.651 4.454 ( -1.874 3.896 0.000) 4.323 4.521 ( -4.268 -6.300 -0.000) 7.610 4.562 ( -0.461 -5.797 -0.000) 5.815 4.653 ( -0.962 -0.716 -0.000) 1.199 4.794 ( -2.191 -6.001 -0.000) 6.388 4.836 ( -3.455 -2.630 -0.000) 4.343 4.866 ( -0.626 0.735 -0.000) 0.966 4.939 ( -4.341 -3.242 -0.000) 5.418 5.022 ( -4.019 1.176 -0.000) 4.187 5.199 ( 5.538 -0.707 0.000) 5.583 5.274 ( 1.123 -0.392 0.000) 1.189 5.332 ( 3.177 -1.308 0.000) 3.436 5.570 ( -7.591 2.370 -0.000) 7.952 ======================= Grid point 180 (48/59) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 17.052 0.000 3.205) 17.350 1.505 ( 16.974 0.000 5.989) 17.999 2.019 ( -5.300 -0.000 -4.507) 6.957 2.043 ( -3.377 -0.000 -4.365) 5.519 2.184 ( -5.562 -0.000 0.317) 5.571 2.295 ( -2.195 0.000 6.483) 6.844 2.378 ( -3.776 -0.000 -2.158) 4.349 2.473 ( -4.544 -0.000 0.854) 4.624 2.565 ( -2.380 0.000 3.062) 3.878 2.624 ( -7.547 -0.000 2.170) 7.852 2.723 ( -8.714 -0.000 1.744) 8.887 2.814 ( -4.669 -0.000 0.080) 4.669 2.867 ( 13.141 0.000 4.732) 13.968 3.221 ( 8.241 -0.000 -4.403) 9.344 3.295 ( 10.351 0.000 -0.621) 10.369 3.376 ( 6.738 0.000 2.094) 7.056 3.459 ( 6.457 -0.000 -2.865) 7.064 3.584 ( 1.336 -0.000 -4.484) 4.678 3.599 ( -0.974 -0.000 -2.368) 2.560 3.665 ( 3.222 -0.000 -1.741) 3.662 3.768 ( 2.089 0.000 3.400) 3.991 3.876 ( 4.203 -0.000 -2.790) 5.044 3.948 ( -1.506 0.000 1.401) 2.057 4.023 ( 0.284 -0.000 -6.893) 6.899 4.082 ( 0.415 -0.000 -1.964) 2.007 4.107 ( -2.161 -0.000 -6.909) 7.239 4.165 ( -2.292 -0.000 -1.630) 2.813 4.273 ( 0.557 -0.000 -3.785) 3.825 4.349 ( -2.018 0.000 2.927) 3.555 4.463 ( -1.057 0.000 1.444) 1.790 4.528 ( -2.290 0.000 3.301) 4.017 4.541 ( -1.948 0.000 3.745) 4.222 4.683 ( -0.006 0.000 1.110) 1.110 4.740 ( -2.933 0.000 2.499) 3.853 4.802 ( -0.510 -0.000 -0.699) 0.865 4.859 ( -5.671 -0.000 0.233) 5.676 4.957 ( -3.892 0.000 1.927) 4.343 5.076 ( -3.762 0.000 6.184) 7.239 5.191 ( 6.000 0.000 -0.182) 6.003 5.260 ( 1.822 -0.000 -1.120) 2.138 5.332 ( 2.954 0.000 1.114) 3.157 5.583 ( -7.770 -0.000 -0.589) 7.792 ======================= Grid point 186 (49/59) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 7.387 2.088 0.000) 7.677 1.686 ( 2.088 7.387 0.000) 7.677 1.832 ( 5.828 0.201 0.000) 5.831 1.832 ( 0.201 5.828 0.000) 5.831 2.244 ( -3.197 -3.308 -0.000) 4.600 2.244 ( -3.308 -3.197 -0.000) 4.600 2.409 ( -4.962 -5.292 -0.000) 7.255 2.409 ( -5.292 -4.962 -0.000) 7.255 2.586 ( -4.024 -6.601 -0.000) 7.731 2.586 ( -6.601 -4.024 -0.000) 7.731 2.734 ( -3.401 -6.272 -0.000) 7.135 2.734 ( -6.272 -3.401 -0.000) 7.135 3.158 ( 13.546 0.069 0.000) 13.546 3.158 ( 0.069 13.546 0.000) 13.546 3.408 ( 7.162 2.188 0.000) 7.489 3.408 ( 2.188 7.162 0.000) 7.489 3.520 ( 5.037 0.971 0.000) 5.130 3.520 ( 0.971 5.037 0.000) 5.130 3.660 ( 4.177 3.308 0.000) 5.328 3.660 ( 3.308 4.177 0.000) 5.328 3.713 ( 8.161 -0.136 0.000) 8.163 3.713 ( -0.136 8.161 0.000) 8.163 3.928 ( 2.255 2.156 0.000) 3.119 3.928 ( 2.156 2.255 0.000) 3.119 4.105 ( 2.283 1.108 0.000) 2.538 4.105 ( 1.108 2.283 0.000) 2.538 4.234 ( 0.691 -2.156 -0.000) 2.264 4.234 ( -2.156 0.691 -0.000) 2.264 4.371 ( -0.381 -0.744 0.000) 0.836 4.371 ( -0.744 -0.381 0.000) 0.836 4.569 ( -3.362 -4.510 -0.000) 5.625 4.569 ( -4.510 -3.362 -0.000) 5.625 4.723 ( -0.198 -8.175 -0.000) 8.177 4.723 ( -8.175 -0.198 -0.000) 8.177 4.873 ( -1.617 -2.007 -0.000) 2.577 4.873 ( -2.007 -1.617 -0.000) 2.577 4.949 ( -1.446 -2.927 -0.000) 3.265 4.949 ( -2.927 -1.446 -0.000) 3.265 5.266 ( 2.756 0.870 0.000) 2.891 5.266 ( 0.870 2.756 0.000) 2.891 5.430 ( 2.345 -5.342 -0.000) 5.834 5.430 ( -5.342 2.345 -0.000) 5.834 ======================= Grid point 188 (50/59) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 13.792 -2.844 0.704) 14.099 1.741 ( 13.760 -1.704 4.222) 14.494 1.900 ( -4.641 5.680 -3.138) 7.978 1.961 ( -3.869 7.109 -0.954) 8.149 2.113 ( -1.527 0.386 -3.682) 4.005 2.248 ( -4.884 -0.623 0.199) 4.928 2.337 ( -5.252 -5.014 2.230) 7.596 2.421 ( -4.351 -1.696 4.339) 6.375 2.520 ( -5.892 -4.157 4.930) 8.735 2.549 ( -9.172 -5.540 2.013) 10.902 2.654 ( -3.798 -3.444 1.276) 5.284 2.721 ( -7.509 -1.598 1.533) 7.829 3.144 ( 17.709 -0.937 0.615) 17.744 3.294 ( 6.311 5.331 -3.131) 8.834 3.421 ( 7.573 2.090 -2.465) 8.234 3.465 ( 4.059 1.797 -1.118) 4.577 3.509 ( 5.210 2.251 -2.075) 6.042 3.567 ( 1.015 3.437 -4.160) 5.491 3.647 ( 5.375 -1.571 -1.695) 5.850 3.709 ( 2.722 1.659 -1.281) 3.435 3.772 ( 2.938 3.515 2.771) 5.354 3.836 ( -1.244 7.292 -0.538) 7.417 3.921 ( 2.356 1.065 -2.948) 3.921 3.992 ( -0.012 6.829 0.158) 6.831 4.049 ( -0.062 0.699 -6.134) 6.174 4.088 ( -0.740 0.189 -5.316) 5.371 4.184 ( 1.307 -2.895 -2.210) 3.869 4.246 ( 0.732 1.587 -2.341) 2.921 4.317 ( 0.400 5.211 0.329) 5.237 4.471 ( -2.830 -3.833 2.597) 5.426 4.499 ( -1.033 -3.075 4.964) 5.930 4.557 ( -3.757 -2.725 2.589) 5.315 4.655 ( -2.150 -2.619 3.342) 4.759 4.717 ( -7.595 -2.593 1.197) 8.114 4.795 ( -2.249 -5.221 0.704) 5.728 4.849 ( -2.633 -3.141 -0.126) 4.101 4.915 ( -2.670 -1.072 0.076) 2.878 5.025 ( -2.094 0.618 6.284) 6.652 5.268 ( 3.689 0.461 -0.705) 3.783 5.293 ( 2.240 -0.377 0.278) 2.289 5.367 ( 2.049 -1.480 0.676) 2.617 5.464 ( -6.571 2.000 -0.416) 6.881 ======================= Grid point 189 (51/59) ======================= q-point: (-0.25 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 7.822 -0.000 -3.202) 8.452 1.728 ( 2.674 -0.000 -7.457) 7.922 1.886 ( 1.589 0.000 2.376) 2.858 1.971 ( 3.812 -0.000 -1.206) 3.998 2.136 ( -1.888 0.000 2.101) 2.825 2.304 ( -5.491 0.000 3.222) 6.366 2.350 ( -3.609 0.000 6.444) 7.386 2.456 ( -2.437 0.000 3.846) 4.553 2.543 ( -8.206 0.000 5.429) 9.839 2.583 ( -7.144 0.000 5.470) 8.997 2.663 ( -3.272 0.000 2.379) 4.045 2.735 ( -6.463 0.000 2.194) 6.825 3.129 ( 9.716 -0.000 -4.074) 10.536 3.239 ( 4.847 -0.000 -8.240) 9.560 3.368 ( 8.188 -0.000 -4.137) 9.174 3.466 ( 6.031 -0.000 -5.606) 8.235 3.496 ( 6.069 0.000 0.338) 6.078 3.521 ( 1.740 -0.000 -6.396) 6.628 3.564 ( 3.531 -0.000 -4.248) 5.524 3.711 ( 4.377 0.000 0.307) 4.388 3.818 ( -0.162 0.000 0.518) 0.542 3.878 ( 1.649 -0.000 -0.931) 1.894 3.913 ( -2.742 -0.000 -2.664) 3.823 3.967 ( 3.558 -0.000 -3.570) 5.041 3.998 ( 1.028 -0.000 -4.837) 4.945 4.061 ( -1.535 -0.000 -1.506) 2.150 4.124 ( 3.495 0.000 -0.673) 3.560 4.295 ( 4.234 0.000 -0.520) 4.266 4.367 ( -1.458 0.000 2.643) 3.018 4.454 ( -2.011 0.000 1.364) 2.430 4.526 ( -3.450 0.000 3.535) 4.940 4.601 ( -1.747 0.000 5.818) 6.075 4.684 ( -4.577 -0.000 -0.640) 4.621 4.730 ( -1.194 0.000 4.863) 5.007 4.765 ( -4.905 0.000 2.498) 5.505 4.840 ( -2.870 0.000 1.611) 3.291 4.903 ( -2.968 -0.000 -0.543) 3.017 5.092 ( -3.651 0.000 3.012) 4.733 5.246 ( 3.415 -0.000 -2.837) 4.440 5.270 ( 2.209 -0.000 -1.523) 2.683 5.423 ( 1.253 0.000 5.595) 5.734 5.477 ( -4.705 -0.000 1.116) 4.836 ======================= Grid point 196 (52/59) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -0.305 -0.305 -10.599) 10.608 1.720 ( -2.856 -2.856 -12.869) 13.487 1.955 ( 3.866 3.866 3.131) 6.301 1.988 ( 6.556 6.556 6.472) 11.307 2.167 ( 3.782 3.782 5.754) 7.856 2.182 ( -1.862 -1.862 1.553) 3.057 2.337 ( -2.986 -2.986 5.340) 6.808 2.452 ( -3.859 -3.859 6.660) 8.610 2.493 ( -5.374 -5.374 4.612) 8.890 2.509 ( -5.329 -5.329 5.003) 9.045 2.644 ( -1.737 -1.737 3.789) 4.516 2.679 ( -3.749 -3.749 3.814) 6.532 3.190 ( 1.366 1.366 -13.004) 13.147 3.276 ( 2.213 2.213 -10.646) 11.097 3.453 ( 3.851 3.851 -4.095) 6.814 3.498 ( 1.189 1.189 -4.028) 4.365 3.522 ( 4.677 4.677 -5.671) 8.712 3.562 ( 4.942 4.942 2.658) 7.478 3.636 ( 0.681 0.681 -5.180) 5.269 3.747 ( 2.568 2.568 0.513) 3.668 3.790 ( 1.721 1.721 -1.168) 2.700 3.830 ( -0.238 -0.238 -1.154) 1.202 3.921 ( 1.249 1.249 -2.120) 2.759 3.998 ( 3.093 3.093 -1.414) 4.597 4.003 ( 0.500 0.500 -3.057) 3.138 4.044 ( -0.013 -0.013 -1.525) 1.526 4.177 ( 4.698 4.698 1.242) 6.758 4.271 ( 1.447 1.447 1.279) 2.413 4.348 ( 5.563 5.563 -1.397) 7.991 4.469 ( -1.868 -1.868 1.376) 2.979 4.507 ( -4.973 -4.973 3.570) 7.887 4.604 ( -2.362 -2.362 6.692) 7.479 4.631 ( -5.102 -5.102 3.817) 8.162 4.688 ( -2.210 -2.210 2.463) 3.979 4.786 ( -2.435 -2.435 2.461) 4.233 4.791 ( -4.893 -4.893 1.079) 7.003 4.892 ( -0.246 -0.246 -0.516) 0.622 5.063 ( -1.476 -1.476 2.371) 3.159 5.270 ( 1.211 1.211 -2.722) 3.216 5.303 ( -0.667 -0.667 -2.403) 2.582 5.397 ( -1.170 -1.170 -0.398) 1.702 5.460 ( 1.702 1.702 8.215) 8.561 ======================= Grid point 197 (53/59) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( -2.351 -0.000 -16.275) 16.444 1.497 ( -4.826 -0.000 -16.091) 16.799 2.016 ( 4.903 0.000 2.517) 5.511 2.157 ( 6.031 0.000 7.176) 9.374 2.183 ( 2.695 0.000 4.911) 5.601 2.321 ( -0.252 0.000 6.318) 6.323 2.415 ( -0.567 0.000 7.478) 7.500 2.490 ( -1.855 0.000 4.503) 4.871 2.515 ( -7.968 0.000 6.454) 10.254 2.556 ( -6.438 0.000 4.882) 8.080 2.696 ( 0.477 0.000 4.162) 4.189 2.718 ( -2.622 0.000 4.993) 5.640 2.923 ( -2.442 -0.000 -22.304) 22.437 3.111 ( -0.293 -0.000 -13.051) 13.054 3.407 ( 2.675 -0.000 -5.505) 6.121 3.429 ( -0.437 -0.000 -5.122) 5.140 3.501 ( 4.604 -0.000 -4.001) 6.099 3.597 ( 6.276 0.000 -0.601) 6.305 3.622 ( 7.783 0.000 -0.298) 7.789 3.749 ( 1.493 -0.000 -1.042) 1.821 3.806 ( -3.923 -0.000 -1.590) 4.233 3.839 ( 0.179 0.000 4.278) 4.282 3.914 ( 1.943 0.000 -0.444) 1.993 3.934 ( -0.813 -0.000 -6.055) 6.109 4.010 ( 2.942 0.000 -0.423) 2.973 4.025 ( 0.148 -0.000 -1.185) 1.194 4.245 ( 9.288 0.000 2.928) 9.739 4.343 ( 3.456 0.000 0.313) 3.470 4.403 ( 3.250 0.000 1.728) 3.681 4.463 ( -1.715 0.000 2.704) 3.202 4.546 ( -1.623 0.000 3.462) 3.823 4.559 ( -5.126 -0.000 0.061) 5.127 4.680 ( -7.117 0.000 6.426) 9.589 4.738 ( -2.584 0.000 0.917) 2.742 4.746 ( -1.663 0.000 0.899) 1.890 4.807 ( -2.754 0.000 1.973) 3.388 4.884 ( -0.446 -0.000 -0.308) 0.542 5.074 ( -2.715 0.000 1.525) 3.114 5.238 ( 1.776 -0.000 -2.798) 3.314 5.255 ( -0.223 -0.000 -2.380) 2.390 5.382 ( -2.296 -0.000 -1.307) 2.642 5.609 ( 2.187 0.000 10.214) 10.445 ======================= Grid point 205 (54/59) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( -0.000 -0.000 -19.253) 19.253 1.207 ( -0.000 -0.000 -19.253) 19.253 2.021 ( -0.000 -0.000 -6.363) 6.363 2.293 ( 0.000 0.000 6.460) 6.460 2.293 ( 0.000 0.000 6.460) 6.460 2.393 ( -0.000 -0.000 -15.796) 15.796 2.464 ( 0.000 0.000 8.791) 8.791 2.542 ( 0.000 0.000 7.365) 7.365 2.542 ( 0.000 0.000 7.365) 7.365 2.572 ( 0.000 0.000 4.732) 4.732 2.651 ( -0.000 -0.000 -6.138) 6.138 2.788 ( 0.000 0.000 6.565) 6.565 2.788 ( 0.000 0.000 6.565) 6.565 2.917 ( -0.000 -0.000 -12.837) 12.837 3.345 ( -0.000 -0.000 -5.268) 5.268 3.345 ( -0.000 -0.000 -5.268) 5.268 3.467 ( -0.000 -0.000 -4.894) 4.894 3.633 ( -0.000 -0.000 -4.634) 4.634 3.681 ( 0.000 0.000 1.150) 1.150 3.748 ( -0.000 -0.000 -0.381) 0.381 3.748 ( -0.000 -0.000 -0.381) 0.381 3.830 ( -0.000 -0.000 -4.062) 4.062 3.907 ( 0.000 0.000 0.452) 0.452 3.961 ( 0.000 0.000 6.370) 6.370 4.012 ( -0.000 -0.000 -1.291) 1.291 4.012 ( -0.000 -0.000 -1.291) 1.291 4.360 ( -0.000 -0.000 -3.865) 3.865 4.403 ( 0.000 0.000 3.159) 3.159 4.403 ( 0.000 0.000 3.159) 3.159 4.528 ( 0.000 0.000 2.025) 2.025 4.566 ( 0.000 0.000 1.357) 1.357 4.566 ( 0.000 0.000 1.357) 1.357 4.631 ( 0.000 0.000 5.538) 5.538 4.744 ( 0.000 0.000 0.002) 0.002 4.744 ( 0.000 0.000 0.002) 0.002 4.801 ( 0.000 0.000 0.235) 0.235 4.870 ( -0.000 -0.000 -0.949) 0.949 5.077 ( 0.000 0.000 2.102) 2.102 5.221 ( -0.000 -0.000 -1.636) 1.636 5.221 ( -0.000 -0.000 -1.636) 1.636 5.348 ( -0.000 -0.000 -1.647) 1.647 5.766 ( 0.000 0.000 9.507) 9.507 ======================= Grid point 254 (55/59) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 16.188 0.000 0.000) 16.188 1.695 ( 15.556 0.000 0.000) 15.556 2.003 ( -6.211 -0.000 -0.000) 6.211 2.027 ( 0.494 0.000 0.000) 0.494 2.157 ( -5.490 -0.000 -0.000) 5.490 2.165 ( -0.783 -0.000 -0.000) 0.783 2.333 ( -7.499 -0.000 -0.000) 7.499 2.410 ( -4.050 -0.000 -0.000) 4.050 2.411 ( -8.491 -0.000 -0.000) 8.491 2.480 ( -9.983 -0.000 -0.000) 9.983 2.615 ( -5.558 -0.000 -0.000) 5.558 2.700 ( -8.700 -0.000 -0.000) 8.700 3.127 ( 22.121 0.000 0.000) 22.121 3.379 ( 7.320 0.000 0.000) 7.320 3.425 ( 7.616 0.000 0.000) 7.616 3.481 ( 10.118 0.000 0.000) 10.118 3.566 ( 4.275 0.000 0.000) 4.275 3.640 ( 3.976 0.000 0.000) 3.976 3.641 ( 2.351 0.000 0.000) 2.351 3.720 ( 2.211 0.000 0.000) 2.211 3.765 ( 2.784 0.000 0.000) 2.784 3.905 ( -2.818 -0.000 -0.000) 2.818 3.950 ( 1.884 0.000 0.000) 1.884 4.079 ( -1.476 -0.000 -0.000) 1.476 4.122 ( -0.917 -0.000 -0.000) 0.917 4.131 ( 2.514 0.000 0.000) 2.514 4.150 ( -1.026 -0.000 -0.000) 1.026 4.256 ( -2.510 -0.000 -0.000) 2.510 4.356 ( 2.145 0.000 0.000) 2.145 4.400 ( -5.307 -0.000 -0.000) 5.307 4.434 ( -2.574 -0.000 -0.000) 2.574 4.519 ( 0.350 0.000 0.000) 0.350 4.632 ( -5.822 -0.000 -0.000) 5.822 4.704 ( -0.910 -0.000 -0.000) 0.910 4.710 ( -8.545 -0.000 -0.000) 8.545 4.845 ( -6.334 -0.000 -0.000) 6.334 4.897 ( 3.544 0.000 0.000) 3.544 4.983 ( -2.588 -0.000 -0.000) 2.588 5.275 ( 5.356 0.000 0.000) 5.356 5.290 ( 1.718 0.000 0.000) 1.718 5.353 ( 0.825 0.000 0.000) 0.825 5.481 ( -7.050 -0.000 -0.000) 7.050 ======================= Grid point 262 (56/59) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 8.369 1.915 0.000) 8.585 1.836 ( 1.915 8.369 0.000) 8.585 1.926 ( 7.721 0.230 0.000) 7.725 1.926 ( 0.230 7.721 0.000) 7.725 2.167 ( -1.996 -2.095 0.000) 2.893 2.167 ( -2.095 -1.996 0.000) 2.893 2.276 ( -4.587 -4.994 -0.000) 6.781 2.276 ( -4.994 -4.587 -0.000) 6.781 2.415 ( -4.215 -6.252 -0.000) 7.540 2.415 ( -6.252 -4.215 -0.000) 7.540 2.601 ( -3.184 -5.683 -0.000) 6.515 2.601 ( -5.683 -3.184 -0.000) 6.515 3.375 ( 9.331 5.445 0.000) 10.804 3.375 ( 5.445 9.331 0.000) 10.804 3.518 ( 6.394 0.701 0.000) 6.432 3.518 ( 0.701 6.394 0.000) 6.432 3.620 ( 4.660 2.075 0.000) 5.102 3.620 ( 2.075 4.660 0.000) 5.102 3.725 ( 3.084 -1.118 0.000) 3.280 3.725 ( -1.118 3.084 0.000) 3.280 3.814 ( 4.518 -0.245 0.000) 4.525 3.814 ( -0.245 4.518 0.000) 4.525 3.988 ( 4.415 -0.379 0.000) 4.431 3.988 ( -0.379 4.415 0.000) 4.431 4.128 ( 0.381 0.160 0.000) 0.413 4.128 ( 0.160 0.381 0.000) 0.413 4.208 ( 0.554 -2.066 -0.000) 2.139 4.208 ( -2.066 0.554 0.000) 2.139 4.363 ( -0.382 -0.418 0.000) 0.566 4.363 ( -0.418 -0.382 0.000) 0.566 4.482 ( -0.436 -4.651 -0.000) 4.671 4.482 ( -4.651 -0.436 -0.000) 4.671 4.599 ( -2.094 -4.087 -0.000) 4.592 4.599 ( -4.087 -2.094 -0.000) 4.592 4.761 ( -3.094 -6.869 -0.000) 7.534 4.761 ( -6.869 -3.094 -0.000) 7.534 4.946 ( 1.062 0.691 0.000) 1.267 4.946 ( 0.691 1.062 0.000) 1.267 5.312 ( 1.641 1.308 0.000) 2.099 5.312 ( 1.308 1.641 0.000) 2.099 5.389 ( 0.814 -3.704 -0.000) 3.793 5.389 ( -3.704 0.814 -0.000) 3.793 ======================= Grid point 264 (57/59) ======================= q-point: (-0.38 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 7.268 -0.000 -4.770) 8.694 1.865 ( -2.468 -0.000 -9.243) 9.567 1.918 ( 11.298 0.000 3.547) 11.842 2.042 ( 3.177 -0.000 -1.314) 3.438 2.099 ( 0.591 0.000 2.059) 2.142 2.193 ( -5.575 -0.000 1.096) 5.681 2.226 ( -2.176 0.000 5.183) 5.621 2.327 ( -10.798 0.000 5.548) 12.140 2.385 ( -1.529 0.000 2.450) 2.887 2.413 ( -5.185 0.000 4.332) 6.756 2.574 ( -2.996 0.000 3.096) 4.308 2.603 ( -6.508 0.000 2.598) 7.007 3.339 ( 7.627 -0.000 -6.512) 10.029 3.430 ( 7.352 -0.000 -6.750) 9.981 3.529 ( 4.852 0.000 -0.836) 4.924 3.547 ( 4.647 -0.000 -1.462) 4.872 3.581 ( 1.921 -0.000 -2.865) 3.450 3.657 ( 3.881 -0.000 -4.097) 5.644 3.670 ( 3.638 -0.000 -2.828) 4.608 3.762 ( 2.611 0.000 0.627) 2.685 3.812 ( 0.193 0.000 -0.042) 0.197 3.861 ( -3.678 -0.000 -0.348) 3.695 3.962 ( 3.003 -0.000 -2.173) 3.707 4.030 ( -2.188 -0.000 -0.673) 2.289 4.064 ( 1.615 -0.000 -4.546) 4.825 4.079 ( -0.182 -0.000 -4.723) 4.727 4.198 ( 4.851 0.000 -0.160) 4.854 4.277 ( -0.867 0.000 4.318) 4.404 4.367 ( 1.940 0.000 1.892) 2.710 4.404 ( -1.207 0.000 2.983) 3.218 4.424 ( -3.948 0.000 2.646) 4.753 4.508 ( -3.551 0.000 2.103) 4.127 4.562 ( -4.481 -0.000 1.315) 4.670 4.659 ( -1.266 0.000 3.195) 3.437 4.688 ( -2.894 0.000 2.099) 3.575 4.751 ( -7.008 -0.000 1.156) 7.103 4.910 ( 0.905 -0.000 -2.049) 2.240 5.014 ( -0.203 0.000 3.880) 3.885 5.311 ( 1.938 -0.000 -1.116) 2.237 5.323 ( 1.675 -0.000 -1.765) 2.433 5.372 ( 0.344 0.000 3.048) 3.068 5.403 ( -3.662 -0.000 0.914) 3.774 ======================= Grid point 272 (58/59) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -0.000 -0.000 -14.007) 14.007 1.679 ( -0.000 -0.000 -14.007) 14.007 2.049 ( -0.000 -0.000 -0.291) 0.291 2.123 ( 0.000 0.000 4.980) 4.980 2.123 ( 0.000 0.000 4.980) 4.980 2.243 ( 0.000 0.000 6.822) 6.822 2.318 ( 0.000 0.000 7.765) 7.765 2.318 ( 0.000 0.000 7.765) 7.765 2.407 ( 0.000 0.000 4.038) 4.038 2.439 ( 0.000 0.000 4.587) 4.587 2.617 ( 0.000 0.000 5.472) 5.472 2.617 ( 0.000 0.000 5.472) 5.472 3.205 ( -0.000 -0.000 -17.285) 17.285 3.306 ( -0.000 -0.000 -13.680) 13.680 3.510 ( -0.000 -0.000 -5.977) 5.977 3.510 ( -0.000 -0.000 -5.977) 5.977 3.606 ( -0.000 -0.000 -6.342) 6.342 3.662 ( 0.000 0.000 4.538) 4.538 3.663 ( -0.000 -0.000 -1.859) 1.859 3.793 ( -0.000 -0.000 -2.299) 2.299 3.793 ( -0.000 -0.000 -2.299) 2.299 3.800 ( 0.000 0.000 0.477) 0.477 3.940 ( -0.000 -0.000 -1.528) 1.528 4.007 ( -0.000 -0.000 -3.722) 3.722 4.039 ( -0.000 -0.000 -1.379) 1.379 4.039 ( -0.000 -0.000 -1.379) 1.379 4.314 ( 0.000 0.000 2.707) 2.707 4.314 ( 0.000 0.000 2.707) 2.707 4.368 ( 0.000 0.000 3.806) 3.806 4.472 ( 0.000 0.000 5.381) 5.381 4.472 ( 0.000 0.000 5.381) 5.381 4.480 ( 0.000 0.000 1.855) 1.855 4.536 ( -0.000 -0.000 -1.671) 1.671 4.697 ( 0.000 0.000 2.902) 2.902 4.697 ( 0.000 0.000 2.902) 2.902 4.741 ( 0.000 0.000 4.220) 4.220 4.892 ( -0.000 -0.000 -1.169) 1.169 5.041 ( 0.000 0.000 1.002) 1.002 5.292 ( -0.000 -0.000 -3.076) 3.076 5.292 ( -0.000 -0.000 -3.076) 3.076 5.375 ( 0.000 0.000 0.129) 0.129 5.484 ( 0.000 0.000 9.185) 9.185 ======================= Grid point 336 (59/59) ======================= q-point: ( 0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.10e-05 6.10e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 2.085 ( -0.000 -0.000 -0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.096 ( 0.000 -0.000 0.000) 0.000 2.096 ( 0.000 0.000 0.000) 0.000 2.150 ( -0.000 -0.000 -0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.354 ( 0.000 -0.000 0.000) 0.000 2.354 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 -0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.628 ( -0.000 -0.000 0.000) 0.000 3.628 ( -0.000 0.000 0.000) 0.000 3.759 ( 0.000 -0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.823 ( -0.000 -0.000 -0.000) 0.000 3.823 ( 0.000 0.000 0.000) 0.000 4.012 ( -0.000 -0.000 0.000) 0.000 4.012 ( -0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.214 ( -0.000 -0.000 -0.000) 0.000 4.214 ( 0.000 0.000 0.000) 0.000 4.366 ( 0.000 0.000 0.000) 0.000 4.366 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 -0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.609 ( 0.000 -0.000 0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.649 ( -0.000 -0.000 -0.000) 0.000 4.649 ( 0.000 0.000 0.000) 0.000 4.963 ( 0.000 -0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 5.344 ( -0.000 -0.000 -0.000) 0.000 5.344 ( 0.000 0.000 0.000) 0.000 5.357 ( 0.000 -0.000 0.000) 0.000 5.357 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 772.026 772.026 808.304 0.000 0.000 -0.000 3/21504 20.0 104.042 104.042 111.902 0.000 0.000 -0.000 3/21504 30.0 32.259 32.259 34.503 0.000 0.000 -0.000 3/21504 40.0 16.339 16.339 17.295 0.000 0.000 -0.000 3/21504 50.0 10.623 10.623 11.148 0.000 0.000 -0.000 3/21504 60.0 7.893 7.893 8.226 0.000 0.000 -0.000 3/21504 70.0 6.329 6.329 6.562 0.000 0.000 -0.000 3/21504 80.0 5.317 5.317 5.491 0.000 0.000 -0.000 3/21504 90.0 4.607 4.607 4.743 0.000 0.000 -0.000 3/21504 100.0 4.077 4.077 4.187 0.000 0.000 -0.000 3/21504 110.0 3.665 3.665 3.756 0.000 0.000 -0.000 3/21504 120.0 3.333 3.333 3.411 0.000 0.000 -0.000 3/21504 130.0 3.060 3.060 3.128 0.000 0.000 -0.000 3/21504 140.0 2.830 2.830 2.890 0.000 0.000 -0.000 3/21504 150.0 2.634 2.634 2.687 0.000 0.000 -0.000 3/21504 160.0 2.465 2.465 2.512 0.000 0.000 -0.000 3/21504 170.0 2.316 2.316 2.359 0.000 0.000 -0.000 3/21504 180.0 2.185 2.185 2.224 0.000 0.000 -0.000 3/21504 190.0 2.068 2.068 2.105 0.000 0.000 -0.000 3/21504 200.0 1.964 1.964 1.997 0.000 0.000 -0.000 3/21504 210.0 1.870 1.870 1.901 0.000 0.000 -0.000 3/21504 220.0 1.784 1.784 1.813 0.000 0.000 -0.000 3/21504 230.0 1.706 1.706 1.734 0.000 0.000 -0.000 3/21504 240.0 1.635 1.635 1.661 0.000 0.000 -0.000 3/21504 250.0 1.570 1.570 1.594 0.000 0.000 -0.000 3/21504 260.0 1.509 1.509 1.532 0.000 0.000 -0.000 3/21504 270.0 1.454 1.454 1.475 0.000 0.000 -0.000 3/21504 280.0 1.402 1.402 1.422 0.000 0.000 -0.000 3/21504 290.0 1.353 1.353 1.373 0.000 0.000 -0.000 3/21504 300.0 1.309 1.309 1.327 0.000 0.000 -0.000 3/21504 310.0 1.266 1.266 1.285 0.000 0.000 -0.000 3/21504 320.0 1.227 1.227 1.244 0.000 0.000 -0.000 3/21504 330.0 1.190 1.190 1.207 0.000 0.000 -0.000 3/21504 340.0 1.155 1.155 1.171 0.000 0.000 -0.000 3/21504 350.0 1.122 1.122 1.138 0.000 0.000 -0.000 3/21504 360.0 1.091 1.091 1.106 0.000 0.000 -0.000 3/21504 370.0 1.062 1.062 1.076 0.000 0.000 -0.000 3/21504 380.0 1.034 1.034 1.048 0.000 0.000 -0.000 3/21504 390.0 1.008 1.008 1.021 0.000 0.000 -0.000 3/21504 400.0 0.983 0.983 0.996 0.000 0.000 -0.000 3/21504 410.0 0.959 0.959 0.972 0.000 0.000 -0.000 3/21504 420.0 0.936 0.936 0.949 0.000 0.000 -0.000 3/21504 430.0 0.915 0.915 0.927 0.000 0.000 -0.000 3/21504 440.0 0.894 0.894 0.906 0.000 0.000 -0.000 3/21504 450.0 0.874 0.874 0.886 0.000 0.000 -0.000 3/21504 460.0 0.855 0.855 0.866 0.000 0.000 -0.000 3/21504 470.0 0.837 0.837 0.848 0.000 0.000 -0.000 3/21504 480.0 0.820 0.820 0.830 0.000 0.000 -0.000 3/21504 490.0 0.803 0.803 0.814 0.000 0.000 -0.000 3/21504 500.0 0.787 0.787 0.797 0.000 0.000 -0.000 3/21504 510.0 0.772 0.772 0.782 0.000 0.000 -0.000 3/21504 520.0 0.757 0.757 0.767 0.000 0.000 -0.000 3/21504 530.0 0.743 0.743 0.752 0.000 0.000 -0.000 3/21504 540.0 0.729 0.729 0.739 0.000 0.000 -0.000 3/21504 550.0 0.716 0.716 0.725 0.000 0.000 -0.000 3/21504 560.0 0.703 0.703 0.712 0.000 0.000 -0.000 3/21504 570.0 0.691 0.691 0.700 0.000 0.000 -0.000 3/21504 580.0 0.679 0.679 0.688 0.000 0.000 -0.000 3/21504 590.0 0.668 0.668 0.676 0.000 0.000 -0.000 3/21504 600.0 0.657 0.657 0.665 0.000 0.000 -0.000 3/21504 610.0 0.646 0.646 0.654 0.000 0.000 -0.000 3/21504 620.0 0.636 0.636 0.644 0.000 0.000 -0.000 3/21504 630.0 0.626 0.626 0.633 0.000 0.000 -0.000 3/21504 640.0 0.616 0.616 0.624 0.000 0.000 -0.000 3/21504 650.0 0.607 0.607 0.614 0.000 0.000 -0.000 3/21504 660.0 0.597 0.597 0.605 0.000 0.000 -0.000 3/21504 670.0 0.589 0.589 0.596 0.000 0.000 -0.000 3/21504 680.0 0.580 0.580 0.587 0.000 0.000 -0.000 3/21504 690.0 0.572 0.572 0.579 0.000 0.000 -0.000 3/21504 700.0 0.563 0.563 0.570 0.000 0.000 -0.000 3/21504 710.0 0.556 0.556 0.562 0.000 0.000 -0.000 3/21504 720.0 0.548 0.548 0.555 0.000 0.000 -0.000 3/21504 730.0 0.540 0.540 0.547 0.000 0.000 -0.000 3/21504 740.0 0.533 0.533 0.540 0.000 0.000 -0.000 3/21504 750.0 0.526 0.526 0.532 0.000 0.000 -0.000 3/21504 760.0 0.519 0.519 0.525 0.000 0.000 -0.000 3/21504 770.0 0.513 0.513 0.519 0.000 0.000 -0.000 3/21504 780.0 0.506 0.506 0.512 0.000 0.000 -0.000 3/21504 790.0 0.500 0.500 0.506 0.000 0.000 -0.000 3/21504 800.0 0.493 0.493 0.499 0.000 0.000 -0.000 3/21504 810.0 0.487 0.487 0.493 0.000 0.000 -0.000 3/21504 820.0 0.481 0.481 0.487 0.000 0.000 -0.000 3/21504 830.0 0.476 0.476 0.481 0.000 0.000 -0.000 3/21504 840.0 0.470 0.470 0.476 0.000 0.000 -0.000 3/21504 850.0 0.465 0.465 0.470 0.000 0.000 -0.000 3/21504 860.0 0.459 0.459 0.465 0.000 0.000 -0.000 3/21504 870.0 0.454 0.454 0.459 0.000 0.000 -0.000 3/21504 880.0 0.449 0.449 0.454 0.000 0.000 -0.000 3/21504 890.0 0.444 0.444 0.449 0.000 0.000 -0.000 3/21504 900.0 0.439 0.439 0.444 0.000 0.000 -0.000 3/21504 910.0 0.434 0.434 0.439 0.000 0.000 -0.000 3/21504 920.0 0.429 0.429 0.434 0.000 0.000 -0.000 3/21504 930.0 0.425 0.425 0.430 0.000 0.000 -0.000 3/21504 940.0 0.420 0.420 0.425 0.000 0.000 -0.000 3/21504 950.0 0.416 0.416 0.421 0.000 0.000 -0.000 3/21504 960.0 0.412 0.412 0.416 0.000 0.000 -0.000 3/21504 970.0 0.407 0.407 0.412 0.000 0.000 -0.000 3/21504 980.0 0.403 0.403 0.408 0.000 0.000 -0.000 3/21504 990.0 0.399 0.399 0.404 0.000 0.000 -0.000 3/21504 1000.0 0.395 0.395 0.400 0.000 0.000 -0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:31:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|