----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:08:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1md (109) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.525973175000000 3.525973175000000 5.040194645000000 b 3.525973175000000 -3.525973175000000 5.040194645000000 c 3.525973175000000 3.525973175000000 -5.040194645000000 Atomic positions (fractional): *1 S 0.38020133589090 0.63656631493685 0.74363502095405 32.065 2 S 0.38656631493685 0.14293129398280 0.75636497904595 32.065 3 S 0.38656631493685 0.63020133589090 0.24363502095405 32.065 4 S 0.89293129398280 0.63656631493685 0.25636497904595 32.065 *5 Ga 0.16077865317684 0.88343061441297 0.72265196123613 69.723 6 Ga 0.18812669194072 0.41077865317684 0.77734803876387 69.723 7 Ga 0.16077865317684 0.43812669194072 0.27734803876387 69.723 8 Ga 0.63343061441297 0.41077865317684 0.22265196123613 69.723 *9 Te 0.74691004377261 0.24691004377261 0.50000000000000 127.600 10 Te 0.99691004377261 0.99691004377261 0.00000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.051946350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.051946350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.080389289999999 Atomic positions (fractional): *1 S 0.50000000000000 0.24363502095405 0.13656631493685 32.065 > 1 2 S 0.75636497904595 0.00000000000000 0.38656631493685 32.065 > 2 3 S 0.24363502095405 0.00000000000000 0.38656631493685 32.065 > 3 4 S 0.50000000000000 0.75636497904595 0.13656631493685 32.065 > 4 5 S 0.00000000000000 0.74363502095405 0.63656631493685 32.065 > 1 6 S 0.25636497904595 0.50000000000000 0.88656631493685 32.065 > 2 7 S 0.74363502095405 0.50000000000000 0.88656631493685 32.065 > 3 8 S 0.00000000000000 0.25636497904595 0.63656631493685 32.065 > 4 *9 Ga 0.72265196123613 0.00000000000000 0.16077865317684 69.723 > 5 10 Ga 0.00000000000000 0.77734803876387 0.41077865317684 69.723 > 6 11 Ga 0.27734803876387 0.00000000000000 0.16077865317684 69.723 > 7 12 Ga 0.00000000000000 0.22265196123613 0.41077865317684 69.723 > 8 13 Ga 0.22265196123613 0.50000000000000 0.66077865317684 69.723 > 5 14 Ga 0.50000000000000 0.27734803876387 0.91077865317684 69.723 > 6 15 Ga 0.77734803876387 0.50000000000000 0.66077865317684 69.723 > 7 16 Ga 0.50000000000000 0.72265196123613 0.91077865317684 69.723 > 8 *17 Te 0.00000000000000 0.50000000000000 0.24691004377261 127.600 > 9 18 Te 0.50000000000000 0.50000000000000 0.49691004377261 127.600 > 10 19 Te 0.50000000000000 0.00000000000000 0.74691004377261 127.600 > 9 20 Te 0.00000000000000 0.00000000000000 0.99691004377261 127.600 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.103892699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.103892699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.080389289999999 Atomic positions (fractional): *1 S 0.25000000000000 0.12181751047703 0.13656631493685 32.065 > 1 2 S 0.75000000000000 0.12181751047703 0.13656631493685 32.065 > 1 3 S 0.25000000000000 0.62181751047703 0.13656631493685 32.065 > 1 4 S 0.75000000000000 0.62181751047703 0.13656631493685 32.065 > 1 5 S 0.37818248952298 0.00000000000000 0.38656631493685 32.065 > 2 6 S 0.87818248952298 0.00000000000000 0.38656631493685 32.065 > 2 7 S 0.37818248952298 0.50000000000000 0.38656631493685 32.065 > 2 8 S 0.87818248952298 0.50000000000000 0.38656631493685 32.065 > 2 9 S 0.12181751047703 0.00000000000000 0.38656631493685 32.065 > 3 10 S 0.62181751047703 0.00000000000000 0.38656631493685 32.065 > 3 11 S 0.12181751047703 0.50000000000000 0.38656631493685 32.065 > 3 12 S 0.62181751047703 0.50000000000000 0.38656631493685 32.065 > 3 13 S 0.25000000000000 0.37818248952298 0.13656631493685 32.065 > 4 14 S 0.75000000000000 0.37818248952298 0.13656631493685 32.065 > 4 15 S 0.25000000000000 0.87818248952298 0.13656631493685 32.065 > 4 16 S 0.75000000000000 0.87818248952298 0.13656631493685 32.065 > 4 17 S 0.00000000000000 0.37181751047702 0.63656631493685 32.065 > 1 18 S 0.50000000000000 0.37181751047702 0.63656631493685 32.065 > 1 19 S 0.00000000000000 0.87181751047702 0.63656631493685 32.065 > 1 20 S 0.50000000000000 0.87181751047702 0.63656631493685 32.065 > 1 21 S 0.12818248952298 0.25000000000000 0.88656631493685 32.065 > 2 22 S 0.62818248952298 0.25000000000000 0.88656631493685 32.065 > 2 23 S 0.12818248952298 0.75000000000000 0.88656631493685 32.065 > 2 24 S 0.62818248952298 0.75000000000000 0.88656631493685 32.065 > 2 25 S 0.37181751047702 0.25000000000000 0.88656631493685 32.065 > 3 26 S 0.87181751047702 0.25000000000000 0.88656631493685 32.065 > 3 27 S 0.37181751047702 0.75000000000000 0.88656631493685 32.065 > 3 28 S 0.87181751047702 0.75000000000000 0.88656631493685 32.065 > 3 29 S 0.00000000000000 0.12818248952298 0.63656631493685 32.065 > 4 30 S 0.50000000000000 0.12818248952298 0.63656631493685 32.065 > 4 31 S 0.00000000000000 0.62818248952298 0.63656631493685 32.065 > 4 32 S 0.50000000000000 0.62818248952298 0.63656631493685 32.065 > 4 *33 Ga 0.36132598061806 0.00000000000000 0.16077865317684 69.723 > 5 34 Ga 0.86132598061806 0.00000000000000 0.16077865317684 69.723 > 5 35 Ga 0.36132598061806 0.50000000000000 0.16077865317684 69.723 > 5 36 Ga 0.86132598061806 0.50000000000000 0.16077865317684 69.723 > 5 37 Ga 0.00000000000000 0.38867401938194 0.41077865317684 69.723 > 6 38 Ga 0.50000000000000 0.38867401938194 0.41077865317684 69.723 > 6 39 Ga 0.00000000000000 0.88867401938194 0.41077865317684 69.723 > 6 40 Ga 0.50000000000000 0.88867401938194 0.41077865317684 69.723 > 6 41 Ga 0.13867401938194 0.00000000000000 0.16077865317684 69.723 > 7 42 Ga 0.63867401938194 0.00000000000000 0.16077865317684 69.723 > 7 43 Ga 0.13867401938194 0.50000000000000 0.16077865317684 69.723 > 7 44 Ga 0.63867401938194 0.50000000000000 0.16077865317684 69.723 > 7 45 Ga 0.00000000000000 0.11132598061806 0.41077865317684 69.723 > 8 46 Ga 0.50000000000000 0.11132598061806 0.41077865317684 69.723 > 8 47 Ga 0.00000000000000 0.61132598061806 0.41077865317684 69.723 > 8 48 Ga 0.50000000000000 0.61132598061806 0.41077865317684 69.723 > 8 49 Ga 0.11132598061806 0.25000000000000 0.66077865317684 69.723 > 5 50 Ga 0.61132598061806 0.25000000000000 0.66077865317684 69.723 > 5 51 Ga 0.11132598061806 0.75000000000000 0.66077865317684 69.723 > 5 52 Ga 0.61132598061806 0.75000000000000 0.66077865317684 69.723 > 5 53 Ga 0.25000000000000 0.13867401938194 0.91077865317684 69.723 > 6 54 Ga 0.75000000000000 0.13867401938194 0.91077865317684 69.723 > 6 55 Ga 0.25000000000000 0.63867401938194 0.91077865317684 69.723 > 6 56 Ga 0.75000000000000 0.63867401938194 0.91077865317684 69.723 > 6 57 Ga 0.38867401938194 0.25000000000000 0.66077865317684 69.723 > 7 58 Ga 0.88867401938194 0.25000000000000 0.66077865317684 69.723 > 7 59 Ga 0.38867401938194 0.75000000000000 0.66077865317684 69.723 > 7 60 Ga 0.88867401938194 0.75000000000000 0.66077865317684 69.723 > 7 61 Ga 0.25000000000000 0.36132598061806 0.91077865317684 69.723 > 8 62 Ga 0.75000000000000 0.36132598061806 0.91077865317684 69.723 > 8 63 Ga 0.25000000000000 0.86132598061806 0.91077865317684 69.723 > 8 64 Ga 0.75000000000000 0.86132598061806 0.91077865317684 69.723 > 8 *65 Te 0.00000000000000 0.25000000000000 0.24691004377261 127.600 > 9 66 Te 0.50000000000000 0.25000000000000 0.24691004377261 127.600 > 9 67 Te 0.00000000000000 0.75000000000000 0.24691004377261 127.600 > 9 68 Te 0.50000000000000 0.75000000000000 0.24691004377261 127.600 > 9 69 Te 0.25000000000000 0.25000000000000 0.49691004377261 127.600 > 10 70 Te 0.75000000000000 0.25000000000000 0.49691004377261 127.600 > 10 71 Te 0.25000000000000 0.75000000000000 0.49691004377261 127.600 > 10 72 Te 0.75000000000000 0.75000000000000 0.49691004377261 127.600 > 10 73 Te 0.25000000000000 0.00000000000000 0.74691004377261 127.600 > 9 74 Te 0.75000000000000 0.00000000000000 0.74691004377261 127.600 > 9 75 Te 0.25000000000000 0.50000000000000 0.74691004377261 127.600 > 9 76 Te 0.75000000000000 0.50000000000000 0.74691004377261 127.600 > 9 77 Te 0.00000000000000 0.00000000000000 0.99691004377261 127.600 > 10 78 Te 0.50000000000000 0.00000000000000 0.99691004377261 127.600 > 10 79 Te 0.00000000000000 0.50000000000000 0.99691004377261 127.600 > 10 80 Te 0.50000000000000 0.50000000000000 0.99691004377261 127.600 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.1082774 0.0000000 0.0000000 0.0000000 7.1082774 0.0000000 0.0000000 0.0000000 6.5524408 -------------------------- Born effective charges -------------------------- 1 S -2.2167159 0.0000000 0.0000000 0.0000000 -1.5526003 0.4224928 0.0000000 0.5529071 -1.7529945 2 S -1.5526003 0.0000000 -0.4224928 0.0000000 -2.2167159 0.0000000 -0.5529071 0.0000000 -1.7529945 3 S -1.5526003 0.0000000 0.4224928 0.0000000 -2.2167159 0.0000000 0.5529071 0.0000000 -1.7529945 4 S -2.2167159 0.0000000 0.0000000 0.0000000 -1.5526003 -0.4224928 0.0000000 -0.5529071 -1.7529945 5 Ga 3.4122181 0.0000000 0.1462250 0.0000000 1.6179251 0.0000000 0.6571743 0.0000000 2.1203759 6 Ga 1.6179251 0.0000000 0.0000000 0.0000000 3.4122181 -0.1462250 0.0000000 -0.6571743 2.1203759 7 Ga 3.4122181 0.0000000 -0.1462250 0.0000000 1.6179251 0.0000000 -0.6571743 0.0000000 2.1203759 8 Ga 1.6179251 0.0000000 0.0000000 0.0000000 3.4122181 0.1462250 0.0000000 0.6571743 2.1203759 9 Te -0.7612564 0.0000000 0.0000000 0.0000000 -1.7603977 0.0000000 0.0000000 0.0000000 -0.7347628 10 Te -1.7603977 0.0000000 0.0000000 0.0000000 -0.7612564 0.0000000 0.0000000 0.0000000 -0.7347628 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 506 Number of blocks in projector: 506 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: 198 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 162 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 81 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 65 Use standard eigh solver. Tree of FC basis block matrices: - (506, 493), data: False |-- (65, 65), data: True |-- (81, 78), data: True |-- (162, 156), data: True |-- (198, 194), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.288 Solver_block: 160 / 160 - Time: 0.200 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.494 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 4368/4368 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 506 Number of blocks in projector: 506 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: 198 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 162 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 81 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 65 Use standard eigh solver. Tree of FC basis block matrices: - (506, 493), data: False |-- (65, 65), data: True |-- (81, 78), data: True |-- (162, 156), data: True |-- (198, 194), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:08:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:08:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1md (109) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.525973175000000 3.525973175000000 5.040194645000000 b 3.525973175000000 -3.525973175000000 5.040194645000000 c 3.525973175000000 3.525973175000000 -5.040194645000000 Atomic positions (fractional): 1 S 0.38020133589090 0.63656631493685 0.74363502095405 32.065 2 S 0.38656631493685 0.14293129398280 0.75636497904595 32.065 3 S 0.38656631493685 0.63020133589090 0.24363502095405 32.065 4 S 0.89293129398280 0.63656631493685 0.25636497904595 32.065 5 Ga 0.16077865317684 0.88343061441297 0.72265196123613 69.723 6 Ga 0.18812669194072 0.41077865317684 0.77734803876387 69.723 7 Ga 0.16077865317684 0.43812669194072 0.27734803876387 69.723 8 Ga 0.63343061441297 0.41077865317684 0.22265196123613 69.723 9 Te 0.74691004377261 0.24691004377261 0.50000000000000 127.600 10 Te 0.99691004377261 0.99691004377261 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.103892699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.103892699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.080389289999999 Atomic positions (fractional): 1 S 0.25000000000000 0.12181751047703 0.13656631493685 32.065 > 1 2 S 0.75000000000000 0.12181751047703 0.13656631493685 32.065 > 1 3 S 0.25000000000000 0.62181751047703 0.13656631493685 32.065 > 1 4 S 0.75000000000000 0.62181751047703 0.13656631493685 32.065 > 1 5 S 0.37818248952298 0.00000000000000 0.38656631493685 32.065 > 5 6 S 0.87818248952298 0.00000000000000 0.38656631493685 32.065 > 5 7 S 0.37818248952298 0.50000000000000 0.38656631493685 32.065 > 5 8 S 0.87818248952298 0.50000000000000 0.38656631493685 32.065 > 5 9 S 0.12181751047703 0.00000000000000 0.38656631493685 32.065 > 9 10 S 0.62181751047703 0.00000000000000 0.38656631493685 32.065 > 9 11 S 0.12181751047703 0.50000000000000 0.38656631493685 32.065 > 9 12 S 0.62181751047703 0.50000000000000 0.38656631493685 32.065 > 9 13 S 0.25000000000000 0.37818248952298 0.13656631493685 32.065 > 13 14 S 0.75000000000000 0.37818248952298 0.13656631493685 32.065 > 13 15 S 0.25000000000000 0.87818248952298 0.13656631493685 32.065 > 13 16 S 0.75000000000000 0.87818248952298 0.13656631493685 32.065 > 13 17 S 0.00000000000000 0.37181751047702 0.63656631493685 32.065 > 1 18 S 0.50000000000000 0.37181751047702 0.63656631493685 32.065 > 1 19 S 0.00000000000000 0.87181751047702 0.63656631493685 32.065 > 1 20 S 0.50000000000000 0.87181751047702 0.63656631493685 32.065 > 1 21 S 0.12818248952298 0.25000000000000 0.88656631493685 32.065 > 5 22 S 0.62818248952298 0.25000000000000 0.88656631493685 32.065 > 5 23 S 0.12818248952298 0.75000000000000 0.88656631493685 32.065 > 5 24 S 0.62818248952298 0.75000000000000 0.88656631493685 32.065 > 5 25 S 0.37181751047702 0.25000000000000 0.88656631493685 32.065 > 9 26 S 0.87181751047702 0.25000000000000 0.88656631493685 32.065 > 9 27 S 0.37181751047702 0.75000000000000 0.88656631493685 32.065 > 9 28 S 0.87181751047702 0.75000000000000 0.88656631493685 32.065 > 9 29 S 0.00000000000000 0.12818248952298 0.63656631493685 32.065 > 13 30 S 0.50000000000000 0.12818248952298 0.63656631493685 32.065 > 13 31 S 0.00000000000000 0.62818248952298 0.63656631493685 32.065 > 13 32 S 0.50000000000000 0.62818248952298 0.63656631493685 32.065 > 13 33 Ga 0.36132598061806 0.00000000000000 0.16077865317684 69.723 > 33 34 Ga 0.86132598061806 0.00000000000000 0.16077865317684 69.723 > 33 35 Ga 0.36132598061806 0.50000000000000 0.16077865317684 69.723 > 33 36 Ga 0.86132598061806 0.50000000000000 0.16077865317684 69.723 > 33 37 Ga 0.00000000000000 0.38867401938194 0.41077865317684 69.723 > 37 38 Ga 0.50000000000000 0.38867401938194 0.41077865317684 69.723 > 37 39 Ga 0.00000000000000 0.88867401938194 0.41077865317684 69.723 > 37 40 Ga 0.50000000000000 0.88867401938194 0.41077865317684 69.723 > 37 41 Ga 0.13867401938194 0.00000000000000 0.16077865317684 69.723 > 41 42 Ga 0.63867401938194 0.00000000000000 0.16077865317684 69.723 > 41 43 Ga 0.13867401938194 0.50000000000000 0.16077865317684 69.723 > 41 44 Ga 0.63867401938194 0.50000000000000 0.16077865317684 69.723 > 41 45 Ga 0.00000000000000 0.11132598061806 0.41077865317684 69.723 > 45 46 Ga 0.50000000000000 0.11132598061806 0.41077865317684 69.723 > 45 47 Ga 0.00000000000000 0.61132598061806 0.41077865317684 69.723 > 45 48 Ga 0.50000000000000 0.61132598061806 0.41077865317684 69.723 > 45 49 Ga 0.11132598061806 0.25000000000000 0.66077865317684 69.723 > 33 50 Ga 0.61132598061806 0.25000000000000 0.66077865317684 69.723 > 33 51 Ga 0.11132598061806 0.75000000000000 0.66077865317684 69.723 > 33 52 Ga 0.61132598061806 0.75000000000000 0.66077865317684 69.723 > 33 53 Ga 0.25000000000000 0.13867401938194 0.91077865317684 69.723 > 37 54 Ga 0.75000000000000 0.13867401938194 0.91077865317684 69.723 > 37 55 Ga 0.25000000000000 0.63867401938194 0.91077865317684 69.723 > 37 56 Ga 0.75000000000000 0.63867401938194 0.91077865317684 69.723 > 37 57 Ga 0.38867401938194 0.25000000000000 0.66077865317684 69.723 > 41 58 Ga 0.88867401938194 0.25000000000000 0.66077865317684 69.723 > 41 59 Ga 0.38867401938194 0.75000000000000 0.66077865317684 69.723 > 41 60 Ga 0.88867401938194 0.75000000000000 0.66077865317684 69.723 > 41 61 Ga 0.25000000000000 0.36132598061806 0.91077865317684 69.723 > 45 62 Ga 0.75000000000000 0.36132598061806 0.91077865317684 69.723 > 45 63 Ga 0.25000000000000 0.86132598061806 0.91077865317684 69.723 > 45 64 Ga 0.75000000000000 0.86132598061806 0.91077865317684 69.723 > 45 65 Te 0.00000000000000 0.25000000000000 0.24691004377261 127.600 > 65 66 Te 0.50000000000000 0.25000000000000 0.24691004377261 127.600 > 65 67 Te 0.00000000000000 0.75000000000000 0.24691004377261 127.600 > 65 68 Te 0.50000000000000 0.75000000000000 0.24691004377261 127.600 > 65 69 Te 0.25000000000000 0.25000000000000 0.49691004377261 127.600 > 69 70 Te 0.75000000000000 0.25000000000000 0.49691004377261 127.600 > 69 71 Te 0.25000000000000 0.75000000000000 0.49691004377261 127.600 > 69 72 Te 0.75000000000000 0.75000000000000 0.49691004377261 127.600 > 69 73 Te 0.25000000000000 0.00000000000000 0.74691004377261 127.600 > 65 74 Te 0.75000000000000 0.00000000000000 0.74691004377261 127.600 > 65 75 Te 0.25000000000000 0.50000000000000 0.74691004377261 127.600 > 65 76 Te 0.75000000000000 0.50000000000000 0.74691004377261 127.600 > 65 77 Te 0.00000000000000 0.00000000000000 0.99691004377261 127.600 > 69 78 Te 0.50000000000000 0.00000000000000 0.99691004377261 127.600 > 69 79 Te 0.00000000000000 0.50000000000000 0.99691004377261 127.600 > 69 80 Te 0.50000000000000 0.50000000000000 0.99691004377261 127.600 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.1082774 0.0000000 0.0000000 0.0000000 7.1082774 0.0000000 0.0000000 0.0000000 6.5524408 -------------------------- Born effective charges -------------------------- 1 S -2.2167159 0.0000000 0.0000000 0.0000000 -1.5526003 0.4224928 0.0000000 0.5529071 -1.7529945 2 S -1.5526003 0.0000000 -0.4224928 0.0000000 -2.2167159 0.0000000 -0.5529071 0.0000000 -1.7529945 3 S -1.5526003 0.0000000 0.4224928 0.0000000 -2.2167159 0.0000000 0.5529071 0.0000000 -1.7529945 4 S -2.2167159 0.0000000 0.0000000 0.0000000 -1.5526003 -0.4224928 0.0000000 -0.5529071 -1.7529945 5 Ga 3.4122181 0.0000000 0.1462250 0.0000000 1.6179251 0.0000000 0.6571743 0.0000000 2.1203759 6 Ga 1.6179251 0.0000000 0.0000000 0.0000000 3.4122181 -0.1462250 0.0000000 -0.6571743 2.1203759 7 Ga 3.4122181 0.0000000 -0.1462250 0.0000000 1.6179251 0.0000000 -0.6571743 0.0000000 2.1203759 8 Ga 1.6179251 0.0000000 0.0000000 0.0000000 3.4122181 0.1462250 0.0000000 0.6571743 2.1203759 9 Te -0.7612564 0.0000000 0.0000000 0.0000000 -1.7603977 0.0000000 0.0000000 0.0000000 -0.7347628 10 Te -1.7603977 0.0000000 0.0000000 0.0000000 -0.7612564 0.0000000 0.0000000 0.0000000 -0.7347628 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) 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 06:08:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:08:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1md (109) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.525973175000000 3.525973175000000 5.040194645000000 b 3.525973175000000 -3.525973175000000 5.040194645000000 c 3.525973175000000 3.525973175000000 -5.040194645000000 Atomic positions (fractional): 1 S 0.38020133589090 0.63656631493685 0.74363502095405 32.065 2 S 0.38656631493685 0.14293129398280 0.75636497904595 32.065 3 S 0.38656631493685 0.63020133589090 0.24363502095405 32.065 4 S 0.89293129398280 0.63656631493685 0.25636497904595 32.065 5 Ga 0.16077865317684 0.88343061441297 0.72265196123613 69.723 6 Ga 0.18812669194072 0.41077865317684 0.77734803876387 69.723 7 Ga 0.16077865317684 0.43812669194072 0.27734803876387 69.723 8 Ga 0.63343061441297 0.41077865317684 0.22265196123613 69.723 9 Te 0.74691004377261 0.24691004377261 0.50000000000000 127.600 10 Te 0.99691004377261 0.99691004377261 0.00000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.103892699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.103892699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.080389289999999 Atomic positions (fractional): 1 S 0.25000000000000 0.12181751047703 0.13656631493685 32.065 > 1 2 S 0.75000000000000 0.12181751047703 0.13656631493685 32.065 > 1 3 S 0.25000000000000 0.62181751047703 0.13656631493685 32.065 > 1 4 S 0.75000000000000 0.62181751047703 0.13656631493685 32.065 > 1 5 S 0.37818248952298 0.00000000000000 0.38656631493685 32.065 > 5 6 S 0.87818248952298 0.00000000000000 0.38656631493685 32.065 > 5 7 S 0.37818248952298 0.50000000000000 0.38656631493685 32.065 > 5 8 S 0.87818248952298 0.50000000000000 0.38656631493685 32.065 > 5 9 S 0.12181751047703 0.00000000000000 0.38656631493685 32.065 > 9 10 S 0.62181751047703 0.00000000000000 0.38656631493685 32.065 > 9 11 S 0.12181751047703 0.50000000000000 0.38656631493685 32.065 > 9 12 S 0.62181751047703 0.50000000000000 0.38656631493685 32.065 > 9 13 S 0.25000000000000 0.37818248952298 0.13656631493685 32.065 > 13 14 S 0.75000000000000 0.37818248952298 0.13656631493685 32.065 > 13 15 S 0.25000000000000 0.87818248952298 0.13656631493685 32.065 > 13 16 S 0.75000000000000 0.87818248952298 0.13656631493685 32.065 > 13 17 S 0.00000000000000 0.37181751047702 0.63656631493685 32.065 > 1 18 S 0.50000000000000 0.37181751047702 0.63656631493685 32.065 > 1 19 S 0.00000000000000 0.87181751047702 0.63656631493685 32.065 > 1 20 S 0.50000000000000 0.87181751047702 0.63656631493685 32.065 > 1 21 S 0.12818248952298 0.25000000000000 0.88656631493685 32.065 > 5 22 S 0.62818248952298 0.25000000000000 0.88656631493685 32.065 > 5 23 S 0.12818248952298 0.75000000000000 0.88656631493685 32.065 > 5 24 S 0.62818248952298 0.75000000000000 0.88656631493685 32.065 > 5 25 S 0.37181751047702 0.25000000000000 0.88656631493685 32.065 > 9 26 S 0.87181751047702 0.25000000000000 0.88656631493685 32.065 > 9 27 S 0.37181751047702 0.75000000000000 0.88656631493685 32.065 > 9 28 S 0.87181751047702 0.75000000000000 0.88656631493685 32.065 > 9 29 S 0.00000000000000 0.12818248952298 0.63656631493685 32.065 > 13 30 S 0.50000000000000 0.12818248952298 0.63656631493685 32.065 > 13 31 S 0.00000000000000 0.62818248952298 0.63656631493685 32.065 > 13 32 S 0.50000000000000 0.62818248952298 0.63656631493685 32.065 > 13 33 Ga 0.36132598061806 0.00000000000000 0.16077865317684 69.723 > 33 34 Ga 0.86132598061806 0.00000000000000 0.16077865317684 69.723 > 33 35 Ga 0.36132598061806 0.50000000000000 0.16077865317684 69.723 > 33 36 Ga 0.86132598061806 0.50000000000000 0.16077865317684 69.723 > 33 37 Ga 0.00000000000000 0.38867401938194 0.41077865317684 69.723 > 37 38 Ga 0.50000000000000 0.38867401938194 0.41077865317684 69.723 > 37 39 Ga 0.00000000000000 0.88867401938194 0.41077865317684 69.723 > 37 40 Ga 0.50000000000000 0.88867401938194 0.41077865317684 69.723 > 37 41 Ga 0.13867401938194 0.00000000000000 0.16077865317684 69.723 > 41 42 Ga 0.63867401938194 0.00000000000000 0.16077865317684 69.723 > 41 43 Ga 0.13867401938194 0.50000000000000 0.16077865317684 69.723 > 41 44 Ga 0.63867401938194 0.50000000000000 0.16077865317684 69.723 > 41 45 Ga 0.00000000000000 0.11132598061806 0.41077865317684 69.723 > 45 46 Ga 0.50000000000000 0.11132598061806 0.41077865317684 69.723 > 45 47 Ga 0.00000000000000 0.61132598061806 0.41077865317684 69.723 > 45 48 Ga 0.50000000000000 0.61132598061806 0.41077865317684 69.723 > 45 49 Ga 0.11132598061806 0.25000000000000 0.66077865317684 69.723 > 33 50 Ga 0.61132598061806 0.25000000000000 0.66077865317684 69.723 > 33 51 Ga 0.11132598061806 0.75000000000000 0.66077865317684 69.723 > 33 52 Ga 0.61132598061806 0.75000000000000 0.66077865317684 69.723 > 33 53 Ga 0.25000000000000 0.13867401938194 0.91077865317684 69.723 > 37 54 Ga 0.75000000000000 0.13867401938194 0.91077865317684 69.723 > 37 55 Ga 0.25000000000000 0.63867401938194 0.91077865317684 69.723 > 37 56 Ga 0.75000000000000 0.63867401938194 0.91077865317684 69.723 > 37 57 Ga 0.38867401938194 0.25000000000000 0.66077865317684 69.723 > 41 58 Ga 0.88867401938194 0.25000000000000 0.66077865317684 69.723 > 41 59 Ga 0.38867401938194 0.75000000000000 0.66077865317684 69.723 > 41 60 Ga 0.88867401938194 0.75000000000000 0.66077865317684 69.723 > 41 61 Ga 0.25000000000000 0.36132598061806 0.91077865317684 69.723 > 45 62 Ga 0.75000000000000 0.36132598061806 0.91077865317684 69.723 > 45 63 Ga 0.25000000000000 0.86132598061806 0.91077865317684 69.723 > 45 64 Ga 0.75000000000000 0.86132598061806 0.91077865317684 69.723 > 45 65 Te 0.00000000000000 0.25000000000000 0.24691004377261 127.600 > 65 66 Te 0.50000000000000 0.25000000000000 0.24691004377261 127.600 > 65 67 Te 0.00000000000000 0.75000000000000 0.24691004377261 127.600 > 65 68 Te 0.50000000000000 0.75000000000000 0.24691004377261 127.600 > 65 69 Te 0.25000000000000 0.25000000000000 0.49691004377261 127.600 > 69 70 Te 0.75000000000000 0.25000000000000 0.49691004377261 127.600 > 69 71 Te 0.25000000000000 0.75000000000000 0.49691004377261 127.600 > 69 72 Te 0.75000000000000 0.75000000000000 0.49691004377261 127.600 > 69 73 Te 0.25000000000000 0.00000000000000 0.74691004377261 127.600 > 65 74 Te 0.75000000000000 0.00000000000000 0.74691004377261 127.600 > 65 75 Te 0.25000000000000 0.50000000000000 0.74691004377261 127.600 > 65 76 Te 0.75000000000000 0.50000000000000 0.74691004377261 127.600 > 65 77 Te 0.00000000000000 0.00000000000000 0.99691004377261 127.600 > 69 78 Te 0.50000000000000 0.00000000000000 0.99691004377261 127.600 > 69 79 Te 0.00000000000000 0.50000000000000 0.99691004377261 127.600 > 69 80 Te 0.50000000000000 0.50000000000000 0.99691004377261 127.600 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.1082774 0.0000000 0.0000000 0.0000000 7.1082774 0.0000000 0.0000000 0.0000000 6.5524408 -------------------------- Born effective charges -------------------------- 1 S -2.2167159 0.0000000 0.0000000 0.0000000 -1.5526003 0.4224928 0.0000000 0.5529071 -1.7529945 2 S -1.5526003 0.0000000 -0.4224928 0.0000000 -2.2167159 0.0000000 -0.5529071 0.0000000 -1.7529945 3 S -1.5526003 0.0000000 0.4224928 0.0000000 -2.2167159 0.0000000 0.5529071 0.0000000 -1.7529945 4 S -2.2167159 0.0000000 0.0000000 0.0000000 -1.5526003 -0.4224928 0.0000000 -0.5529071 -1.7529945 5 Ga 3.4122181 0.0000000 0.1462250 0.0000000 1.6179251 0.0000000 0.6571743 0.0000000 2.1203759 6 Ga 1.6179251 0.0000000 0.0000000 0.0000000 3.4122181 -0.1462250 0.0000000 -0.6571743 2.1203759 7 Ga 3.4122181 0.0000000 -0.1462250 0.0000000 1.6179251 0.0000000 -0.6571743 0.0000000 2.1203759 8 Ga 1.6179251 0.0000000 0.0000000 0.0000000 3.4122181 0.1462250 0.0000000 0.6571743 2.1203759 9 Te -0.7612564 0.0000000 0.0000000 0.0000000 -1.7603977 0.0000000 0.0000000 0.0000000 -0.7347628 10 Te -1.7603977 0.0000000 0.0000000 0.0000000 -0.7612564 0.0000000 0.0000000 0.0000000 -0.7347628 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzz) 0.00000002 (zzz) 0.00000002 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 70 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.66, Number of G-points: 307, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 1.769 ( -0.000 0.000 -0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.943 ( -0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 -0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.267 ( -0.000 0.000 0.000) 0.000 3.682 ( -0.000 0.000 -0.000) 0.000 5.791 ( -0.000 0.000 0.000) 0.000 5.900 ( 0.000 0.000 0.000) 0.000 5.900 ( -0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.671 ( 0.000 0.000 0.000) 0.000 7.544 ( 0.000 0.000 0.000) 0.000 7.893 ( -0.000 0.000 0.000) 0.000 7.893 ( -0.000 0.000 -0.000) 0.000 8.175 ( 0.000 0.000 -0.000) 0.000 9.438 ( 0.000 0.000 -0.000) 0.000 9.438 ( 0.000 0.000 0.000) 0.000 9.613 ( -0.000 0.000 0.000) 0.000 9.617 ( 0.000 0.000 -0.000) 0.000 9.908 ( 0.000 0.000 0.000) 0.000 9.908 ( -0.000 0.000 0.000) 0.000 10.531 ( -0.000 0.000 0.000) 0.000 11.308 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 11.473 11.473 0.000) 16.226 0.591 ( 13.158 13.158 0.000) 18.608 0.908 ( 14.749 14.749 0.000) 20.858 1.399 ( -0.590 -0.590 -0.000) 0.835 1.461 ( 4.816 4.816 0.000) 6.811 1.868 ( 4.568 4.568 0.000) 6.461 1.874 ( -2.429 -2.429 -0.000) 3.436 2.152 ( 8.021 8.021 0.000) 11.343 2.263 ( 1.753 1.753 0.000) 2.479 3.153 ( -0.968 -0.968 -0.000) 1.369 3.282 ( 1.532 1.532 0.000) 2.167 3.296 ( 5.370 5.370 0.000) 7.595 3.691 ( 0.478 0.478 0.000) 0.676 5.567 ( -8.091 -8.091 -0.000) 11.442 5.810 ( -5.218 -5.218 -0.000) 7.380 6.004 ( 2.121 2.121 0.000) 2.999 6.282 ( 2.030 2.030 0.000) 2.871 6.606 ( -3.168 -3.168 -0.000) 4.481 7.565 ( 1.067 1.067 0.000) 1.509 7.961 ( 1.817 1.817 0.000) 2.569 8.185 ( 1.824 1.824 0.000) 2.580 8.700 ( -0.952 -0.952 -0.000) 1.346 9.418 ( -1.090 -1.090 -0.000) 1.541 9.567 ( -1.542 -1.542 -0.000) 2.181 9.635 ( 1.310 1.310 0.000) 1.853 9.874 ( -0.914 -0.914 -0.000) 1.292 9.915 ( 0.251 0.251 0.000) 0.355 9.948 ( 3.421 3.421 0.000) 4.838 10.516 ( -0.404 -0.404 -0.000) 0.572 11.274 ( -1.740 -1.740 -0.000) 2.461 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 3.229 3.229 0.000) 4.567 0.950 ( 3.173 3.173 0.000) 4.487 1.120 ( 2.705 2.705 0.000) 3.825 1.428 ( 2.202 2.202 0.000) 3.114 1.817 ( 0.695 0.695 0.000) 0.982 1.911 ( 10.066 10.066 0.000) 14.236 2.097 ( 6.486 6.486 0.000) 9.173 2.315 ( 0.871 0.871 0.000) 1.231 2.494 ( 7.908 7.908 0.000) 11.184 3.064 ( -2.959 -2.959 -0.000) 4.184 3.403 ( 3.796 3.796 0.000) 5.368 3.586 ( 6.811 6.811 0.000) 9.633 3.741 ( 3.824 3.824 0.000) 5.408 5.176 ( -11.058 -11.058 -0.000) 15.638 5.628 ( -2.880 -2.880 -0.000) 4.072 6.017 ( -2.003 -2.003 -0.000) 2.832 6.329 ( 0.339 0.339 0.000) 0.479 6.443 ( -4.058 -4.058 -0.000) 5.739 7.628 ( 1.941 1.941 0.000) 2.745 7.931 ( -2.486 -2.486 -0.000) 3.515 8.391 ( 6.780 6.780 0.000) 9.589 8.673 ( -0.214 -0.214 -0.000) 0.302 9.359 ( -1.403 -1.403 -0.000) 1.984 9.501 ( -1.891 -1.891 -0.000) 2.674 9.726 ( 2.952 2.952 0.000) 4.175 9.820 ( -0.804 -0.804 -0.000) 1.137 9.921 ( 0.007 0.007 0.000) 0.011 10.067 ( 1.076 1.076 0.000) 1.521 10.552 ( 2.832 2.832 0.000) 4.005 11.163 ( -3.766 -3.766 -0.000) 5.325 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.910 ( 0.122 0.122 0.000) 0.172 0.944 ( -1.444 -1.444 -0.000) 2.042 1.283 ( 4.322 4.322 0.000) 6.113 1.429 ( -2.479 -2.479 -0.000) 3.506 1.968 ( 5.023 5.023 0.000) 7.104 2.089 ( -0.077 -0.077 -0.000) 0.108 2.316 ( 2.881 2.881 0.000) 4.074 2.347 ( 0.580 0.580 0.000) 0.820 2.762 ( 5.317 5.317 0.000) 7.520 2.934 ( -3.486 -3.486 -0.000) 4.930 3.547 ( 3.063 3.063 0.000) 4.332 3.641 ( -1.384 -1.384 -0.000) 1.957 4.154 ( 13.035 13.035 0.000) 18.435 4.687 ( -12.862 -12.862 -0.000) 18.189 5.628 ( 3.008 3.008 0.000) 4.254 5.834 ( -6.101 -6.101 -0.000) 8.628 6.327 ( -0.136 -0.136 -0.000) 0.193 6.340 ( -1.055 -1.055 -0.000) 1.492 7.715 ( 2.340 2.340 0.000) 3.309 7.818 ( -2.763 -2.763 -0.000) 3.908 8.615 ( 3.451 3.451 0.000) 4.881 8.674 ( -0.115 -0.115 -0.000) 0.162 9.341 ( 0.816 0.816 0.000) 1.154 9.413 ( -2.287 -2.287 -0.000) 3.234 9.821 ( 0.623 0.623 0.000) 0.881 9.829 ( 1.145 1.145 0.000) 1.620 9.936 ( 1.491 1.491 0.000) 2.109 10.031 ( -2.269 -2.269 -0.000) 3.210 10.738 ( 5.719 5.719 0.000) 8.088 10.972 ( -5.492 -5.492 -0.000) 7.767 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -0.000 5.166 1.215) 5.307 1.008 ( -0.000 3.673 -0.902) 3.782 1.133 ( 0.000 -4.583 -1.181) 4.733 1.245 ( -0.000 1.481 0.675) 1.628 1.729 ( -0.000 1.506 -0.567) 1.609 1.875 ( -0.000 0.883 -0.515) 1.022 2.245 ( -0.000 6.091 1.704) 6.325 2.408 ( -0.000 1.159 0.246) 1.185 2.597 ( -0.000 6.461 6.822) 9.396 2.987 ( 0.000 -4.032 -2.102) 4.547 3.418 ( -0.000 2.151 0.516) 2.212 3.556 ( -0.000 4.178 -0.067) 4.178 4.096 ( -0.000 4.837 8.984) 10.203 5.103 ( 0.000 -7.391 -3.765) 8.294 5.785 ( 0.000 -2.157 -0.549) 2.226 5.819 ( 0.000 -0.654 -0.528) 0.841 6.383 ( -0.000 1.305 0.645) 1.456 6.519 ( 0.000 -1.724 -1.935) 2.592 7.637 ( -0.000 0.791 0.607) 0.997 7.950 ( -0.000 -0.477 1.311) 1.395 8.115 ( 0.000 0.156 -1.215) 1.225 8.597 ( -0.000 2.724 -2.117) 3.450 9.307 ( 0.000 -0.594 -1.491) 1.605 9.378 ( 0.000 -0.192 -0.575) 0.606 9.606 ( -0.000 0.340 -0.258) 0.427 9.875 ( 0.000 -0.400 -0.098) 0.412 10.042 ( -0.000 1.867 1.115) 2.174 10.135 ( 0.000 -1.742 -0.517) 1.817 10.670 ( -0.000 1.099 2.554) 2.781 11.151 ( 0.000 -2.183 -0.967) 2.388 ======================= Grid point 8 (6/60) ======================= q-point: (-0.59 -0.01 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( -3.131 3.623 -3.619) 6.003 1.131 ( 1.180 -1.267 -2.106) 2.726 1.245 ( 5.392 2.157 -0.795) 5.861 1.290 ( 6.488 3.127 -3.658) 8.078 1.735 ( 3.254 -2.177 -0.803) 3.997 2.013 ( 7.781 2.746 -3.629) 9.014 2.297 ( 1.485 -3.321 -2.125) 4.213 2.390 ( -0.865 -0.751 0.914) 1.465 2.677 ( 1.312 -0.414 0.967) 1.682 2.912 ( -3.450 0.419 1.003) 3.617 3.423 ( -0.986 -0.213 -1.563) 1.860 3.565 ( 1.261 -3.717 0.367) 3.943 4.232 ( 0.467 6.414 -3.722) 7.431 4.989 ( -6.451 2.763 1.163) 7.113 5.685 ( -4.015 0.950 -0.045) 4.126 5.884 ( 2.423 -0.007 0.813) 2.555 6.359 ( -2.716 -0.205 -0.081) 2.725 6.449 ( -3.547 -0.364 0.378) 3.585 7.672 ( 1.419 0.797 -1.088) 1.958 7.937 ( -1.808 0.449 1.213) 2.223 8.223 ( 9.965 -0.160 -0.989) 10.015 8.586 ( 0.933 -4.675 0.079) 4.768 9.277 ( -1.383 -0.256 -0.624) 1.539 9.373 ( 0.388 -0.525 0.481) 0.810 9.657 ( 3.787 -0.471 -0.823) 3.904 9.887 ( 1.516 0.242 0.393) 1.584 10.030 ( -1.776 -1.377 0.771) 2.376 10.105 ( -1.474 0.725 0.836) 1.843 10.700 ( 0.651 0.954 -0.618) 1.310 11.097 ( -2.726 -0.007 1.578) 3.150 ======================= Grid point 9 (7/60) ======================= q-point: (-0.59 -0.01 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -4.178 4.178 -3.638) 6.939 1.084 ( -0.506 0.506 -1.652) 1.800 1.349 ( 1.004 -1.004 -4.264) 4.494 1.402 ( 1.337 -1.337 -0.640) 1.996 1.775 ( 8.950 -8.950 0.501) 12.667 2.178 ( 2.876 -2.876 -3.836) 5.590 2.228 ( 3.782 -3.782 -1.882) 5.670 2.368 ( 1.692 -1.692 -3.706) 4.411 2.670 ( 3.078 -3.078 -5.287) 6.849 2.875 ( -5.088 5.088 6.006) 9.373 3.406 ( 1.189 -1.189 -2.277) 2.831 3.524 ( 2.707 -2.707 -0.959) 3.946 4.312 ( -1.165 1.165 -11.062) 11.184 4.951 ( -10.171 10.171 6.173) 15.653 5.663 ( -1.354 1.354 -1.729) 2.580 5.902 ( -2.017 2.017 3.052) 4.177 6.325 ( 0.142 -0.142 -0.320) 0.377 6.399 ( -2.454 2.454 1.118) 3.646 7.700 ( 0.674 -0.674 -2.268) 2.461 7.917 ( -2.395 2.395 2.057) 3.962 8.419 ( 5.760 -5.760 -1.712) 8.324 8.465 ( 5.793 -5.793 1.308) 8.297 9.261 ( -0.035 0.035 0.460) 0.463 9.371 ( 0.521 -0.521 0.485) 0.882 9.694 ( 2.722 -2.722 -0.708) 3.914 9.948 ( 0.422 -0.422 1.215) 1.354 9.951 ( 0.380 -0.380 -0.571) 0.784 10.097 ( -2.085 2.085 1.985) 3.554 10.719 ( 0.867 -0.867 -3.229) 3.453 11.064 ( -2.986 2.986 3.502) 5.485 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.41 -0.01 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 1.007 3.726 5.746) 6.922 1.011 ( -4.597 3.312 4.859) 7.464 1.181 ( -4.712 2.687 4.070) 6.781 1.330 ( 4.654 5.594 0.343) 7.285 1.639 ( -7.912 2.261 -0.830) 8.271 1.973 ( 0.022 6.889 3.442) 7.701 2.084 ( -6.818 -0.917 6.197) 9.259 2.337 ( -3.849 -0.765 0.618) 3.972 2.484 ( -7.239 4.182 6.594) 10.648 3.053 ( 4.364 -2.374 -3.033) 5.821 3.355 ( -3.007 0.269 1.355) 3.309 3.448 ( -6.643 2.655 0.849) 7.204 4.053 ( -1.302 0.998 13.611) 13.709 5.248 ( 11.623 -6.424 -5.061) 14.212 5.714 ( 2.220 -5.340 -0.305) 5.791 5.949 ( 1.953 3.416 -2.154) 4.486 6.326 ( -2.044 -0.884 0.321) 2.250 6.504 ( 2.611 -4.507 -1.905) 5.546 7.636 ( -0.831 1.085 1.982) 2.407 7.983 ( 2.274 -0.611 0.169) 2.361 8.201 ( -1.276 9.386 -0.258) 9.476 8.471 ( -10.160 1.142 -4.569) 11.198 9.305 ( 0.969 -1.256 -2.398) 2.875 9.375 ( -0.064 -0.180 -0.736) 0.761 9.638 ( -0.885 2.807 -0.420) 2.973 9.906 ( 0.875 1.793 -0.114) 1.998 9.978 ( -2.694 -1.145 0.536) 2.975 10.152 ( 1.455 -1.516 0.632) 2.194 10.657 ( 0.683 -0.939 3.290) 3.489 11.179 ( 2.767 -2.120 -2.299) 4.176 ======================= Grid point 14 (9/60) ======================= q-point: (-0.17 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.000 -10.541 -10.132) 14.621 0.602 ( 0.000 -9.138 -17.118) 19.405 0.809 ( 0.000 -22.783 -7.466) 23.975 1.372 ( -0.000 4.750 -0.588) 4.786 1.493 ( 0.000 -5.856 -0.423) 5.871 1.835 ( 0.000 0.557 -3.796) 3.837 1.964 ( 0.000 0.209 -2.646) 2.655 2.071 ( 0.000 -8.103 -6.325) 10.279 2.251 ( 0.000 -4.142 0.138) 4.144 3.165 ( -0.000 1.725 -0.615) 1.832 3.242 ( 0.000 -5.824 -0.991) 5.907 3.270 ( 0.000 -1.980 0.104) 1.983 3.797 ( 0.000 1.344 -9.627) 9.720 5.629 ( -0.000 10.609 2.656) 10.936 5.879 ( -0.000 0.780 1.188) 1.421 5.925 ( -0.000 0.717 1.508) 1.670 6.267 ( 0.000 -2.863 -0.582) 2.922 6.644 ( -0.000 1.441 1.390) 2.002 7.569 ( 0.000 -0.819 -1.519) 1.726 7.920 ( 0.000 -0.221 -2.194) 2.205 8.156 ( -0.000 0.548 1.339) 1.447 8.346 ( 0.000 -21.377 17.458) 27.600 9.409 ( -0.000 0.613 4.173) 4.217 9.413 ( -0.000 0.212 1.858) 1.870 9.613 ( -0.000 0.288 0.084) 0.300 9.902 ( -0.000 0.440 0.164) 0.469 9.927 ( 0.000 -2.060 -0.216) 2.071 10.127 ( 0.000 1.422 -5.520) 5.700 10.685 ( -0.000 9.095 -7.372) 11.707 11.280 ( -0.000 1.610 1.154) 1.981 ======================= Grid point 16 (10/60) ======================= q-point: (-0.17 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 5.432 5.677 -2.683) 8.303 0.932 ( 11.709 5.403 -3.603) 13.390 1.125 ( 5.188 -0.044 -1.813) 5.496 1.337 ( -3.303 5.764 0.763) 6.687 1.671 ( 9.944 3.845 2.240) 10.894 1.922 ( 4.744 0.955 -2.749) 5.566 1.976 ( 5.289 2.259 -2.975) 6.475 2.313 ( 3.586 1.124 -2.113) 4.311 2.373 ( 7.269 5.927 -3.644) 10.062 3.093 ( -3.850 -1.255 1.134) 4.205 3.343 ( 3.769 1.257 -0.067) 3.974 3.444 ( 8.508 3.684 0.402) 9.280 3.815 ( 2.343 1.500 -9.632) 10.026 5.328 ( -11.613 -6.197 2.858) 13.469 5.721 ( -2.951 -6.199 0.315) 6.873 5.983 ( -2.209 3.986 1.207) 4.715 6.325 ( 1.947 -0.498 0.080) 2.012 6.538 ( -2.498 -5.499 1.337) 6.186 7.606 ( 1.618 1.169 -1.036) 2.249 7.966 ( -1.876 0.947 -1.117) 2.380 8.216 ( 1.618 7.869 0.871) 8.081 8.602 ( 5.134 0.188 7.536) 9.120 9.380 ( -1.615 -0.772 2.960) 3.459 9.396 ( -0.444 -0.608 3.838) 3.912 9.652 ( 1.177 3.250 0.919) 3.576 9.903 ( -0.971 1.057 -0.371) 1.482 9.954 ( 1.266 -1.927 -2.270) 3.236 10.106 ( 1.416 -1.536 -3.774) 4.314 10.572 ( -0.284 -0.411 -4.702) 4.728 11.212 ( -3.187 -2.056 1.051) 3.936 ======================= Grid point 17 (11/60) ======================= q-point: (-0.17 -0.03 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 0.198 0.146 1.162) 1.188 1.044 ( 2.492 -5.306 -1.212) 5.986 1.261 ( 4.992 3.433 -3.360) 6.928 1.437 ( 0.407 3.110 0.854) 3.251 1.894 ( 0.628 9.210 -3.852) 10.003 2.093 ( 4.924 1.976 -2.892) 6.042 2.213 ( 8.232 3.927 1.082) 9.185 2.350 ( 1.571 -0.434 -0.575) 1.729 2.616 ( 4.336 5.269 0.788) 6.869 2.969 ( -4.296 -2.690 2.451) 5.630 3.453 ( 2.075 3.308 1.687) 4.254 3.611 ( 1.156 1.050 1.797) 2.381 4.023 ( 11.578 5.795 -6.130) 14.325 4.922 ( -9.984 -11.916 2.579) 15.758 5.612 ( 0.843 -1.129 -0.376) 1.458 5.928 ( -4.286 -3.524 1.324) 5.704 6.322 ( -0.627 -0.160 -0.022) 0.647 6.393 ( -0.907 -3.941 0.247) 4.052 7.678 ( 2.241 1.887 -0.392) 2.956 7.886 ( -2.240 -3.030 -0.599) 3.815 8.462 ( 1.406 10.289 0.885) 10.422 8.656 ( 0.563 0.238 1.636) 1.746 9.334 ( -1.919 0.449 1.036) 2.227 9.382 ( -0.407 0.044 2.579) 2.611 9.762 ( 1.226 3.871 1.076) 4.201 9.898 ( 0.735 -1.214 -2.524) 2.896 9.925 ( 0.064 -0.595 -2.123) 2.206 10.078 ( -0.945 -2.384 -0.011) 2.565 10.657 ( 4.638 3.471 -1.838) 6.078 11.068 ( -4.444 -4.373 0.587) 6.263 ======================= Grid point 18 (12/60) ======================= q-point: (-0.17 -0.03 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 0.744 -0.744 1.369) 1.726 0.989 ( 3.491 -3.491 -0.620) 4.976 1.381 ( -0.199 0.199 -1.264) 1.295 1.434 ( 1.376 -1.376 -2.209) 2.944 2.034 ( -4.285 4.285 -2.052) 6.398 2.151 ( 1.834 -1.834 -8.117) 8.521 2.318 ( -1.584 1.584 1.263) 2.572 2.383 ( 1.455 -1.455 -1.722) 2.683 2.791 ( -1.129 1.129 4.837) 5.094 2.819 ( -0.162 0.162 3.690) 3.697 3.534 ( -2.378 2.378 3.082) 4.562 3.594 ( -0.140 0.140 0.678) 0.706 4.395 ( 0.454 -0.454 3.256) 3.319 4.513 ( 5.880 -5.880 -2.684) 8.738 5.693 ( -0.366 0.366 1.614) 1.695 5.749 ( 2.265 -2.265 -1.140) 3.400 6.327 ( 0.013 -0.013 0.012) 0.022 6.335 ( 0.445 -0.445 -0.299) 0.697 7.754 ( -0.512 0.512 0.603) 0.942 7.796 ( 1.483 -1.483 -1.407) 2.526 8.622 ( -2.431 2.431 1.280) 3.668 8.632 ( -2.085 2.085 0.648) 3.019 9.324 ( -2.235 2.235 1.169) 3.370 9.378 ( -0.182 0.182 -0.770) 0.811 9.811 ( -1.631 1.631 0.568) 2.375 9.886 ( 1.653 -1.653 -2.328) 3.300 9.973 ( -0.257 0.257 0.406) 0.545 9.996 ( 0.947 -0.947 -0.754) 1.537 10.826 ( -1.380 1.380 1.526) 2.478 10.896 ( 1.998 -1.998 -1.816) 3.359 ======================= Grid point 22 (13/60) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -0.000 10.654 2.592) 10.965 0.844 ( -0.000 13.631 1.269) 13.690 1.143 ( -0.000 8.721 0.845) 8.762 1.265 ( 0.000 -5.344 -0.800) 5.404 1.664 ( -0.000 8.426 -0.535) 8.443 1.852 ( -0.000 2.358 -0.174) 2.365 2.008 ( -0.000 6.659 4.196) 7.871 2.250 ( -0.000 9.026 8.693) 12.532 2.342 ( -0.000 4.114 0.384) 4.132 3.104 ( 0.000 -3.927 -0.612) 3.974 3.335 ( -0.000 4.026 0.480) 4.055 3.403 ( -0.000 9.436 0.342) 9.442 3.800 ( -0.000 1.728 9.350) 9.509 5.390 ( 0.000 -12.043 -2.748) 12.352 5.857 ( 0.000 -1.306 -0.849) 1.558 5.868 ( 0.000 -3.887 -0.695) 3.949 6.334 ( -0.000 2.828 0.097) 2.830 6.608 ( 0.000 -2.141 -1.970) 2.910 7.593 ( -0.000 1.513 0.998) 1.813 7.922 ( -0.000 -0.066 1.823) 1.824 8.146 ( 0.000 -0.263 -1.389) 1.414 8.602 ( 0.000 6.011 -8.772) 10.634 9.389 ( 0.000 -1.403 -4.659) 4.866 9.405 ( 0.000 -0.616 -1.185) 1.336 9.611 ( 0.000 0.464 -1.137) 1.228 9.890 ( 0.000 -0.721 -0.093) 0.727 9.975 ( -0.000 2.049 1.208) 2.379 10.128 ( -0.000 1.154 3.780) 3.952 10.582 ( -0.000 -1.776 5.728) 5.997 11.233 ( 0.000 -2.991 -1.005) 3.155 ======================= Grid point 23 (14/60) ======================= q-point: ( 0.24 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( -1.292 5.212 -2.800) 6.056 1.127 ( -1.332 6.018 -1.152) 6.271 1.204 ( 1.560 4.387 0.376) 4.671 1.294 ( 8.807 -0.374 -1.251) 8.904 1.760 ( 2.820 1.132 -0.913) 3.173 2.009 ( 5.948 4.238 -2.819) 7.828 2.189 ( -1.357 11.386 3.343) 11.944 2.368 ( -1.242 1.189 1.525) 2.298 2.504 ( 5.563 5.636 4.102) 8.918 3.007 ( -1.144 -4.412 -1.484) 4.793 3.415 ( 0.425 3.080 -0.744) 3.197 3.575 ( 2.033 2.380 -0.245) 3.140 3.944 ( 2.319 11.864 7.232) 14.087 5.113 ( -6.329 -8.801 -2.876) 11.216 5.679 ( -5.366 -1.036 0.140) 5.467 5.927 ( 3.571 -2.954 -0.897) 4.720 6.349 ( -1.963 0.559 0.185) 2.050 6.492 ( -5.272 -2.107 -1.137) 5.790 7.645 ( 1.294 2.201 0.266) 2.567 7.929 ( -0.560 -1.553 0.956) 1.908 8.240 ( 9.463 0.808 -1.121) 9.563 8.651 ( 0.212 -0.220 -2.208) 2.229 9.341 ( -0.974 -2.044 -2.530) 3.395 9.383 ( -0.212 -0.929 -1.177) 1.515 9.678 ( 3.952 1.232 -1.897) 4.553 9.885 ( 0.945 -0.699 0.332) 1.221 9.975 ( -2.485 0.868 3.541) 4.413 10.121 ( -1.711 -0.450 0.098) 1.772 10.611 ( 1.177 3.813 3.061) 5.029 11.138 ( -2.462 -3.888 -0.465) 4.625 ======================= Grid point 24 (15/60) ======================= q-point: ( 0.24 -0.04 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( -3.085 4.469 -3.802) 6.628 1.081 ( -5.204 1.457 -0.037) 5.404 1.360 ( 1.493 4.507 -1.268) 4.915 1.441 ( 2.120 -0.029 -0.875) 2.294 1.888 ( 9.022 -1.782 0.473) 9.209 2.162 ( 1.045 2.289 4.425) 5.091 2.296 ( -0.092 -1.134 0.165) 1.150 2.387 ( 0.998 2.363 1.993) 3.248 2.697 ( 4.959 3.880 -2.140) 6.651 2.875 ( -2.735 -4.946 -2.770) 6.294 3.476 ( 2.263 0.189 -2.801) 3.606 3.586 ( 0.986 -2.621 0.037) 2.801 4.306 ( 3.878 14.606 -0.941) 15.141 4.775 ( -13.498 -3.703 0.192) 13.999 5.659 ( 0.697 3.347 -0.684) 3.486 5.851 ( -4.439 -2.798 0.440) 5.266 6.321 ( -0.397 0.670 0.068) 0.782 6.375 ( -3.008 -0.972 0.180) 3.167 7.724 ( 1.653 2.160 -0.867) 2.855 7.854 ( -3.242 -0.725 1.402) 3.606 8.471 ( 10.535 -0.318 -1.053) 10.593 8.615 ( 0.986 -4.949 -0.638) 5.086 9.292 ( 0.538 -1.900 -1.522) 2.494 9.366 ( 0.626 -1.065 1.080) 1.641 9.765 ( 3.037 -0.737 -2.122) 3.778 9.906 ( 0.648 0.075 1.584) 1.713 9.951 ( -0.609 1.877 1.984) 2.798 10.050 ( -2.739 -1.482 0.391) 3.139 10.753 ( 3.447 4.112 -0.814) 5.427 10.988 ( -4.737 -2.793 1.446) 5.686 ======================= Grid point 28 (16/60) ======================= q-point: ( 0.24 -0.04 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( -10.569 10.569 8.408) 17.149 0.694 ( -7.449 7.449 12.232) 16.143 0.934 ( -12.177 12.177 2.472) 17.397 1.405 ( 0.831 -0.831 0.488) 1.272 1.463 ( -3.826 3.826 0.623) 5.446 1.897 ( -3.521 3.521 2.725) 5.676 1.907 ( 1.791 -1.791 3.439) 4.271 2.199 ( -8.327 8.327 4.960) 12.777 2.266 ( -1.929 1.929 0.162) 2.733 3.151 ( 1.618 -1.618 -0.349) 2.314 3.282 ( -1.747 1.747 0.190) 2.477 3.300 ( -5.184 5.184 0.823) 7.377 3.794 ( -0.132 0.132 9.509) 9.511 5.541 ( 8.212 -8.212 -2.652) 11.912 5.797 ( 4.589 -4.589 -1.121) 6.586 5.991 ( -2.133 2.133 -1.294) 3.282 6.281 ( -1.691 1.691 0.092) 2.393 6.596 ( 3.247 -3.247 -1.002) 4.701 7.580 ( -0.956 0.956 1.438) 1.975 7.982 ( -1.439 1.439 1.933) 2.807 8.174 ( -2.140 2.140 -0.973) 3.179 8.451 ( -8.622 8.622 -15.970) 20.093 9.404 ( 0.486 -0.486 -5.944) 5.983 9.405 ( 0.716 -0.716 -1.265) 1.620 9.630 ( -1.137 1.137 -0.415) 1.661 9.917 ( -0.368 0.368 0.159) 0.545 9.925 ( -0.700 0.700 0.321) 1.040 10.101 ( 1.351 -1.351 7.242) 7.490 10.620 ( 4.087 -4.087 6.808) 8.931 11.262 ( 1.737 -1.737 -1.161) 2.716 ======================= Grid point 29 (17/60) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 0.000 -5.447 -5.518) 7.753 0.975 ( 0.000 0.745 -11.526) 11.550 1.172 ( 0.000 -6.908 -2.405) 7.315 1.257 ( -0.000 6.969 -0.237) 6.973 1.648 ( 0.000 -6.951 0.914) 7.011 1.878 ( 0.000 1.308 -3.098) 3.363 2.100 ( 0.000 -6.031 -4.525) 7.540 2.348 ( 0.000 -4.490 -0.093) 4.491 2.433 ( 0.000 -9.247 -8.721) 12.711 3.078 ( -0.000 4.535 2.208) 5.044 3.359 ( 0.000 -3.387 -2.159) 4.017 3.415 ( 0.000 -7.863 -0.953) 7.921 4.043 ( 0.000 -0.946 -14.294) 14.326 5.313 ( -0.000 12.163 4.853) 13.095 5.834 ( -0.000 0.703 1.430) 1.593 5.848 ( -0.000 3.359 1.327) 3.611 6.340 ( 0.000 -2.878 -0.599) 2.939 6.561 ( -0.000 2.362 2.564) 3.486 7.623 ( 0.000 -0.580 -2.031) 2.112 7.965 ( 0.000 0.786 -2.055) 2.200 8.113 ( -0.000 0.041 1.588) 1.589 8.460 ( 0.000 -10.859 4.628) 11.804 9.325 ( -0.000 1.085 1.929) 2.213 9.375 ( -0.000 -0.360 1.740) 1.777 9.605 ( -0.000 0.295 -0.222) 0.369 9.885 ( -0.000 0.518 0.483) 0.708 9.990 ( 0.000 -3.084 -0.481) 3.121 10.168 ( -0.000 1.305 -0.424) 1.372 10.671 ( 0.000 1.675 -2.873) 3.326 11.201 ( -0.000 2.512 2.254) 3.375 ======================= Grid point 30 (18/60) ======================= q-point: (-0.34 -0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 7.023 -7.023 -7.265) 12.306 0.985 ( 2.697 -2.697 -6.386) 7.438 1.019 ( 4.447 -4.447 -15.153) 16.406 1.414 ( -1.281 1.281 -0.342) 1.844 1.485 ( 3.150 -3.150 -1.046) 4.576 1.976 ( 1.641 -1.641 -5.283) 5.771 2.006 ( -0.157 0.157 -6.060) 6.064 2.267 ( 2.403 -2.403 0.129) 3.401 2.333 ( 7.192 -7.192 -7.861) 12.855 3.128 ( -2.873 2.873 2.239) 4.639 3.302 ( 1.763 -1.763 -2.158) 3.297 3.337 ( 4.187 -4.187 -2.825) 6.561 4.041 ( 0.026 -0.026 -14.862) 14.862 5.464 ( -8.474 8.474 5.063) 13.010 5.772 ( -3.569 3.569 1.337) 5.222 5.954 ( 2.162 -2.162 2.423) 3.901 6.290 ( 0.973 -0.973 -0.861) 1.623 6.568 ( -3.342 3.342 1.811) 5.062 7.621 ( 0.628 -0.628 -2.699) 2.842 8.021 ( -0.356 0.356 -1.180) 1.282 8.158 ( 3.772 -3.772 0.171) 5.337 8.245 ( 8.741 -8.741 5.085) 13.367 9.328 ( -1.334 1.334 2.598) 3.210 9.373 ( 0.224 -0.224 1.717) 1.746 9.623 ( 0.573 -0.573 0.071) 0.814 9.919 ( 0.742 -0.742 0.027) 1.049 9.924 ( 1.119 -1.119 0.404) 1.633 10.177 ( -1.003 1.003 -1.423) 2.010 10.699 ( -2.917 2.917 -1.575) 4.415 11.226 ( -1.699 1.699 2.584) 3.529 ======================= Grid point 32 (19/60) ======================= q-point: (-0.34 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.632 -1.128 -0.769) 1.504 1.109 ( 3.978 3.105 0.179) 5.049 1.220 ( 0.279 4.136 -1.446) 4.391 1.265 ( -1.073 7.597 1.037) 7.743 1.736 ( 2.065 3.488 0.956) 4.165 1.976 ( 0.719 7.628 -0.007) 7.662 2.250 ( 7.163 0.468 -2.640) 7.648 2.393 ( 1.162 -1.335 -0.639) 1.882 2.615 ( 5.426 1.385 -5.888) 8.126 2.962 ( -4.281 -2.412 2.990) 5.752 3.406 ( 1.807 -0.496 -0.058) 1.875 3.570 ( 3.807 1.075 0.257) 3.964 4.107 ( 4.602 1.229 -8.216) 9.497 5.042 ( -7.459 -6.145 3.722) 10.356 5.683 ( -0.789 -4.814 -0.184) 4.882 5.905 ( -1.922 2.910 1.212) 3.692 6.354 ( 0.665 -2.377 -0.338) 2.492 6.466 ( -1.238 -4.140 1.279) 4.506 7.654 ( 0.910 1.436 -0.681) 1.831 7.945 ( -1.234 -1.430 -0.401) 1.931 8.219 ( 0.539 9.972 0.634) 10.007 8.605 ( 2.849 0.722 1.911) 3.505 9.288 ( -0.726 -1.139 1.802) 2.252 9.377 ( 0.052 -0.051 0.027) 0.077 9.655 ( 0.643 4.083 0.505) 4.164 9.890 ( -0.540 1.323 -0.079) 1.431 10.023 ( 1.636 -1.842 -1.297) 2.784 10.119 ( -1.633 -1.581 0.400) 2.308 10.671 ( 1.591 0.365 -2.442) 2.938 11.123 ( -2.392 -2.616 1.054) 3.698 ======================= Grid point 33 (20/60) ======================= q-point: ( 0.66 -0.06 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 2.118 -0.591 0.863) 2.362 1.074 ( 0.414 -4.808 0.583) 4.861 1.346 ( 0.739 4.686 0.324) 4.755 1.423 ( -0.501 3.813 0.723) 3.913 1.907 ( -3.867 11.845 -1.363) 12.534 2.170 ( 2.382 7.210 2.294) 7.933 2.324 ( -3.263 0.259 -0.352) 3.292 2.383 ( 0.960 0.731 2.237) 2.541 2.697 ( 1.771 0.522 -0.433) 1.896 2.818 ( -1.260 -5.436 0.603) 5.613 3.429 ( -0.630 1.912 1.496) 2.509 3.582 ( -2.428 0.275 0.258) 2.457 4.259 ( 4.504 2.449 3.979) 6.490 4.798 ( 2.949 -11.800 -2.208) 12.361 5.641 ( 1.065 -0.244 0.976) 1.465 5.866 ( 0.448 -3.951 -1.170) 4.145 6.322 ( 0.443 -0.350 -0.047) 0.567 6.380 ( -0.273 -2.925 -0.312) 2.955 7.706 ( 0.286 1.878 0.934) 2.117 7.882 ( 0.655 -3.234 -1.177) 3.503 8.450 ( -0.337 10.573 0.749) 10.605 8.605 ( -4.369 0.816 0.061) 4.445 9.272 ( -0.856 1.075 0.272) 1.400 9.381 ( -0.292 0.433 -0.263) 0.585 9.740 ( -1.469 3.937 0.450) 4.227 9.922 ( 0.848 1.669 -0.286) 1.894 9.983 ( -0.517 -2.526 -0.645) 2.658 10.063 ( 0.755 -2.587 -0.830) 2.819 10.732 ( 0.265 2.656 1.336) 2.985 11.021 ( 0.587 -4.551 -1.680) 4.886 ======================= Grid point 36 (21/60) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( -0.000 18.015 0.000) 18.015 0.440 ( -0.000 21.386 0.000) 21.386 0.712 ( -0.000 30.841 0.000) 30.841 1.366 ( 0.000 -4.131 -0.000) 4.131 1.493 ( -0.000 4.377 0.000) 4.377 1.792 ( -0.000 2.070 0.000) 2.070 1.940 ( 0.000 -1.081 -0.000) 1.081 2.007 ( -0.000 5.808 0.000) 5.808 2.253 ( -0.000 3.861 0.000) 3.861 3.157 ( 0.000 -0.805 -0.000) 0.805 3.239 ( -0.000 5.395 0.000) 5.395 3.273 ( -0.000 1.256 0.000) 1.256 3.686 ( -0.000 0.416 0.000) 0.416 5.657 ( 0.000 -10.765 -0.000) 10.765 5.891 ( 0.000 -0.897 -0.000) 0.897 5.942 ( 0.000 -2.093 -0.000) 2.093 6.261 ( -0.000 3.992 0.000) 3.992 6.661 ( 0.000 -1.024 -0.000) 1.024 7.554 ( -0.000 0.995 0.000) 0.995 7.897 ( -0.000 0.353 0.000) 0.353 8.169 ( 0.000 -0.498 -0.000) 0.498 8.724 ( 0.000 -0.152 -0.000) 0.152 9.433 ( 0.000 -0.472 -0.000) 0.472 9.548 ( 0.000 -4.617 -0.000) 4.617 9.623 ( -0.000 0.793 0.000) 0.793 9.904 ( 0.000 -0.453 -0.000) 0.453 9.910 ( -0.000 7.280 0.000) 7.280 9.937 ( -0.000 0.504 0.000) 0.504 10.521 ( 0.000 -0.858 -0.000) 0.858 11.291 ( 0.000 -1.632 -0.000) 1.632 ======================= Grid point 37 (22/60) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 5.325 9.992 0.000) 11.322 0.875 ( 3.011 14.844 0.000) 15.146 1.107 ( -1.186 4.954 0.000) 5.094 1.346 ( 5.307 -2.709 0.000) 5.958 1.701 ( 5.207 10.601 0.000) 11.811 1.881 ( -3.548 6.205 0.000) 7.148 1.962 ( 6.525 5.281 0.000) 8.394 2.278 ( 6.660 4.598 0.000) 8.093 2.344 ( 2.846 5.790 0.000) 6.452 3.104 ( -0.856 -3.604 -0.000) 3.704 3.344 ( 1.618 4.050 0.000) 4.361 3.453 ( 5.008 9.575 0.000) 10.805 3.709 ( 0.695 1.843 0.000) 1.970 5.357 ( -6.108 -11.498 -0.000) 13.020 5.725 ( -6.454 -3.259 -0.000) 7.230 5.996 ( 4.215 -2.253 0.000) 4.779 6.326 ( -0.362 1.794 0.000) 1.830 6.552 ( -5.981 -2.380 -0.000) 6.438 7.596 ( 1.177 1.911 0.000) 2.245 7.953 ( 1.443 -1.622 -0.000) 2.171 8.226 ( 7.290 1.767 0.000) 7.501 8.693 ( -1.534 -0.161 -0.000) 1.542 9.391 ( -1.682 -1.537 -0.000) 2.279 9.495 ( 1.988 -4.243 -0.000) 4.686 9.673 ( 2.250 2.181 0.000) 3.133 9.876 ( -3.314 0.389 -0.000) 3.337 9.914 ( -0.192 -0.018 -0.000) 0.193 10.055 ( -0.145 5.409 0.000) 5.411 10.516 ( 0.887 0.926 0.000) 1.282 11.222 ( -2.022 -3.311 -0.000) 3.880 ======================= Grid point 38 (23/60) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( -1.829 2.467 0.000) 3.071 1.020 ( -5.581 3.510 -0.000) 6.593 1.221 ( 1.847 7.198 0.000) 7.432 1.447 ( 2.470 0.178 0.000) 2.477 1.842 ( 6.357 1.888 0.000) 6.631 2.060 ( 1.644 3.674 0.000) 4.025 2.233 ( 4.950 6.078 0.000) 7.839 2.344 ( -0.307 1.566 0.000) 1.596 2.633 ( 7.436 5.810 0.000) 9.437 2.993 ( -2.193 -3.988 -0.000) 4.551 3.473 ( 3.609 2.768 0.000) 4.548 3.636 ( 1.875 -1.253 0.000) 2.255 3.950 ( 6.914 15.706 0.000) 17.160 4.949 ( -12.124 -10.409 -0.000) 15.979 5.608 ( -1.174 0.913 0.000) 1.487 5.942 ( -3.455 -4.660 -0.000) 5.801 6.322 ( -0.155 -0.751 -0.000) 0.767 6.396 ( -4.268 -1.089 -0.000) 4.405 7.674 ( 1.817 2.607 0.000) 3.177 7.879 ( -2.950 -2.366 -0.000) 3.781 8.473 ( 10.247 1.699 0.000) 10.387 8.673 ( -0.024 -0.502 -0.000) 0.502 9.335 ( -0.425 -1.046 -0.000) 1.129 9.432 ( 0.358 -4.271 -0.000) 4.286 9.781 ( 2.941 1.838 0.000) 3.468 9.845 ( -2.403 2.897 0.000) 3.764 9.910 ( 1.106 -0.806 -0.000) 1.369 10.077 ( -2.276 -0.480 -0.000) 2.326 10.637 ( 4.093 5.492 0.000) 6.849 11.073 ( -4.337 -4.903 -0.000) 6.546 ======================= Grid point 39 (24/60) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -3.867 2.669 0.000) 4.698 0.955 ( -2.669 3.867 -0.000) 4.698 1.387 ( -4.894 -0.898 0.000) 4.976 1.387 ( 0.898 4.894 0.000) 4.976 2.038 ( -1.385 -4.324 0.000) 4.541 2.038 ( 4.324 1.385 -0.000) 4.541 2.347 ( -0.210 -0.547 0.000) 0.586 2.347 ( 0.547 0.210 -0.000) 0.586 2.850 ( -3.332 -4.943 -0.000) 5.961 2.850 ( 4.943 3.332 0.000) 5.961 3.586 ( -0.360 -3.291 0.000) 3.310 3.586 ( 3.291 0.360 -0.000) 3.310 4.457 ( -15.832 -9.066 -0.000) 18.244 4.457 ( 9.066 15.832 0.000) 18.244 5.724 ( -5.977 -4.169 -0.000) 7.287 5.724 ( 4.169 5.977 0.000) 7.287 6.330 ( -1.079 -0.658 -0.000) 1.264 6.330 ( 0.658 1.079 0.000) 1.264 7.770 ( -2.930 -1.816 -0.000) 3.447 7.770 ( 1.816 2.930 0.000) 3.447 8.638 ( 0.254 -4.393 -0.000) 4.400 8.638 ( 4.393 -0.254 0.000) 4.400 9.353 ( 0.337 -2.511 0.000) 2.533 9.353 ( 2.511 -0.337 -0.000) 2.533 9.838 ( -0.650 -0.056 0.000) 0.653 9.838 ( 0.056 0.650 -0.000) 0.653 9.983 ( -3.034 -2.523 -0.000) 3.946 9.983 ( 2.523 3.034 0.000) 3.946 10.859 ( -5.747 -5.176 -0.000) 7.734 10.859 ( 5.176 5.747 0.000) 7.734 ======================= Grid point 44 (25/60) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 0.000 -1.432 -3.525) 3.805 1.102 ( 0.000 4.945 -8.730) 10.034 1.127 ( -0.000 5.317 -0.661) 5.358 1.264 ( 0.000 0.854 -1.550) 1.769 1.728 ( 0.000 -1.622 -0.655) 1.749 1.911 ( 0.000 2.681 -4.295) 5.063 2.282 ( 0.000 -3.093 -1.906) 3.633 2.401 ( 0.000 -1.399 0.939) 1.684 2.660 ( 0.000 -1.144 1.194) 1.654 2.948 ( -0.000 1.029 1.258) 1.625 3.441 ( 0.000 0.053 -1.693) 1.694 3.547 ( 0.000 -4.306 0.838) 4.387 4.229 ( -0.000 6.873 -3.636) 7.776 5.053 ( -0.000 2.985 0.718) 3.070 5.774 ( -0.000 1.093 0.550) 1.224 5.809 ( -0.000 -0.398 0.532) 0.664 6.392 ( 0.000 -0.593 -0.053) 0.596 6.495 ( 0.000 -0.394 0.297) 0.493 7.655 ( 0.000 0.942 -1.168) 1.500 7.951 ( -0.000 0.598 1.315) 1.445 8.116 ( 0.000 -0.176 -1.278) 1.290 8.575 ( 0.000 -4.738 0.137) 4.740 9.301 ( 0.000 -0.038 -0.729) 0.730 9.366 ( 0.000 -0.948 0.564) 1.103 9.613 ( 0.000 0.235 -0.932) 0.961 9.870 ( -0.000 -0.099 0.407) 0.419 10.048 ( 0.000 -1.666 0.720) 1.815 10.120 ( -0.000 0.739 0.839) 1.118 10.695 ( -0.000 1.101 -0.218) 1.123 11.125 ( -0.000 -0.140 1.550) 1.556 ======================= Grid point 45 (26/60) ======================= q-point: (-0.51 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 3.625 1.063 -3.832) 5.381 1.107 ( -3.043 -0.653 -3.927) 5.011 1.297 ( 3.018 3.214 -6.166) 7.580 1.362 ( 3.082 3.464 -4.013) 6.132 1.637 ( 1.994 -7.678 -0.973) 7.992 2.070 ( 6.634 2.439 -5.961) 9.246 2.181 ( 1.174 -5.713 -2.922) 6.523 2.347 ( 0.338 -3.718 -0.684) 3.795 2.605 ( 2.965 -5.452 -5.000) 7.970 2.972 ( -3.817 4.346 4.940) 7.607 3.400 ( -0.697 -1.799 -3.023) 3.586 3.475 ( 2.248 -4.148 -1.681) 5.009 4.326 ( -0.441 2.786 -13.182) 13.481 5.136 ( -6.899 10.310 5.991) 13.776 5.712 ( -3.747 1.530 -0.164) 4.050 5.900 ( 2.684 1.145 2.707) 3.980 6.338 ( -1.394 -1.638 -0.877) 2.323 6.466 ( -3.663 2.200 1.835) 4.650 7.684 ( 0.872 0.327 -2.760) 2.913 7.963 ( -1.688 1.957 2.113) 3.339 8.213 ( 9.827 -0.844 -1.310) 9.950 8.426 ( 1.013 -10.639 0.479) 10.698 9.277 ( -1.478 0.259 0.554) 1.599 9.359 ( 0.797 -0.756 0.948) 1.451 9.642 ( 2.095 -0.744 -1.134) 2.496 9.897 ( 2.342 0.681 0.745) 2.550 9.980 ( -1.167 -3.187 0.344) 3.411 10.134 ( -1.332 1.656 2.393) 3.200 10.711 ( -0.086 0.504 -2.747) 2.794 11.120 ( -2.159 1.902 3.690) 4.679 ======================= Grid point 49 (27/60) ======================= q-point: ( 0.49 -0.09 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.710 -0.710 0.971) 1.397 1.042 ( -0.614 0.614 2.630) 2.770 1.269 ( -4.106 4.106 4.382) 7.275 1.403 ( -1.394 1.394 -0.577) 2.054 1.806 ( -10.923 10.923 -2.821) 15.703 2.081 ( -3.771 3.771 10.449) 11.731 2.108 ( -3.906 3.906 2.818) 6.201 2.333 ( -0.789 0.789 0.637) 1.285 2.571 ( -3.958 3.958 4.250) 7.027 2.986 ( 4.168 -4.168 -4.458) 7.390 3.383 ( -2.302 2.302 0.025) 3.255 3.513 ( -3.690 3.690 -0.099) 5.220 4.085 ( -2.242 2.242 11.513) 11.942 5.064 ( 10.884 -10.884 -5.103) 16.216 5.639 ( 2.097 -2.097 0.765) 3.063 5.958 ( 2.233 -2.233 -2.569) 4.071 6.323 ( -0.427 0.427 -0.062) 0.607 6.420 ( 3.172 -3.172 -0.981) 4.592 7.662 ( -1.365 1.365 1.632) 2.528 7.942 ( 2.657 -2.657 -0.423) 3.782 8.393 ( -6.239 6.239 0.769) 8.857 8.522 ( -4.787 4.787 -4.384) 8.066 9.291 ( 0.116 -0.116 -2.787) 2.791 9.370 ( 0.113 -0.113 0.351) 0.386 9.699 ( -2.890 2.890 -0.858) 4.177 9.939 ( -0.232 0.232 0.659) 0.736 9.953 ( 0.118 -0.118 0.764) 0.782 10.114 ( 2.035 -2.035 0.391) 2.904 10.655 ( -1.120 1.120 3.411) 3.761 11.120 ( 3.473 -3.473 -2.213) 5.387 ======================= Grid point 51 (28/60) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 -0.000 -17.463) 17.463 0.380 ( 0.000 -0.000 -17.463) 17.463 0.593 ( 0.000 -0.000 -28.451) 28.451 1.427 ( 0.000 -0.000 -0.946) 0.946 1.427 ( 0.000 -0.000 -0.946) 0.946 1.856 ( 0.000 -0.000 -8.335) 8.335 1.967 ( 0.000 -0.000 -2.406) 2.406 1.967 ( 0.000 -0.000 -2.406) 2.406 2.205 ( -0.000 0.000 0.376) 0.376 3.177 ( 0.000 -0.000 -1.952) 1.952 3.177 ( 0.000 -0.000 -1.952) 1.952 3.255 ( -0.000 0.000 1.250) 1.250 3.838 ( 0.000 -0.000 -7.628) 7.628 5.766 ( -0.000 0.000 2.457) 2.457 5.887 ( -0.000 0.000 1.306) 1.306 5.887 ( -0.000 0.000 1.306) 1.306 6.253 ( 0.000 -0.000 -0.613) 0.613 6.664 ( -0.000 0.000 0.713) 0.713 7.561 ( 0.000 -0.000 -1.694) 1.694 7.917 ( 0.000 -0.000 -2.339) 2.339 7.917 ( 0.000 -0.000 -2.339) 2.339 8.162 ( -0.000 0.000 1.300) 1.300 9.415 ( -0.000 0.000 2.113) 2.113 9.415 ( -0.000 0.000 2.113) 2.113 9.614 ( 0.000 -0.000 -0.133) 0.133 9.907 ( -0.000 0.000 0.182) 0.182 9.907 ( -0.000 0.000 0.182) 0.182 10.155 ( 0.000 -0.000 -1.881) 1.881 10.867 ( -0.000 0.000 3.052) 3.052 11.297 ( -0.000 0.000 1.166) 1.166 ======================= Grid point 53 (29/60) ======================= q-point: (-0.10 -0.10 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 1.765 1.765 -1.802) 3.078 0.984 ( 2.230 2.230 -2.899) 4.284 1.171 ( 3.766 3.766 -4.690) 7.096 1.418 ( 1.834 1.834 0.820) 2.720 1.878 ( 11.754 11.754 3.425) 16.972 1.893 ( 1.769 1.769 -7.347) 7.761 2.082 ( 5.062 5.062 0.350) 7.168 2.321 ( 0.876 0.876 -0.569) 1.363 2.511 ( 6.236 6.236 -1.816) 9.005 3.047 ( -3.248 -3.248 1.842) 4.949 3.394 ( 3.370 3.370 0.763) 4.826 3.537 ( 5.069 5.069 2.493) 7.590 3.868 ( 4.262 4.262 -9.879) 11.573 5.146 ( -11.062 -11.062 2.949) 15.920 5.630 ( -2.670 -2.670 -0.191) 3.781 6.000 ( -2.114 -2.114 1.558) 3.370 6.326 ( 0.412 0.412 0.210) 0.619 6.436 ( -3.800 -3.800 0.625) 5.410 7.636 ( 1.792 1.792 -0.868) 2.679 7.938 ( -2.584 -2.584 -0.548) 3.695 8.388 ( 6.640 6.640 0.155) 9.392 8.621 ( 1.845 1.845 4.705) 5.380 9.363 ( -0.981 -0.981 -0.317) 1.423 9.387 ( -0.266 -0.266 7.019) 7.029 9.717 ( 2.928 2.928 0.784) 4.215 9.905 ( -1.366 -1.366 -4.512) 4.908 9.927 ( 0.078 0.078 -0.534) 0.545 10.087 ( -0.324 -0.324 -1.765) 1.824 10.586 ( 2.064 2.064 -3.149) 4.294 11.153 ( -3.702 -3.702 1.043) 5.339 ======================= Grid point 54 (30/60) ======================= q-point: (-0.10 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( 0.119 0.119 -0.373) 0.409 0.956 ( -1.743 -1.743 -1.013) 2.665 1.335 ( 3.697 3.697 -4.466) 6.876 1.443 ( -1.301 -1.301 -1.068) 2.128 2.039 ( 4.056 4.056 -7.100) 9.128 2.121 ( 0.777 0.777 -3.168) 3.353 2.304 ( 3.960 3.960 1.357) 5.762 2.352 ( 0.532 0.532 -0.370) 0.838 2.717 ( 4.702 4.702 3.875) 7.697 2.900 ( -4.063 -4.063 3.564) 6.761 3.525 ( 2.891 2.891 1.952) 4.531 3.611 ( -0.919 -0.919 2.331) 2.669 4.190 ( 10.769 10.769 -3.111) 15.543 4.667 ( -12.225 -12.225 1.894) 17.392 5.630 ( 2.815 2.815 -0.307) 3.993 5.822 ( -5.736 -5.736 1.043) 8.179 6.328 ( -0.078 -0.078 -0.051) 0.122 6.341 ( -0.997 -0.997 -0.086) 1.413 7.720 ( 2.325 2.325 -0.482) 3.324 7.824 ( -2.786 -2.786 -0.489) 3.970 8.604 ( 3.340 3.340 0.932) 4.815 8.661 ( 0.098 0.098 1.221) 1.229 9.352 ( 0.476 0.476 -0.929) 1.147 9.376 ( -0.432 -0.432 2.845) 2.910 9.825 ( 1.700 1.700 0.317) 2.424 9.859 ( -0.718 -0.718 -2.986) 3.154 9.943 ( 1.288 1.288 -0.593) 1.916 10.029 ( -2.282 -2.282 0.147) 3.230 10.748 ( 5.236 5.236 -0.933) 7.464 10.968 ( -5.257 -5.257 0.466) 7.449 ======================= Grid point 58 (31/60) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -0.000 8.667 -0.885) 8.712 1.111 ( -0.000 11.750 -7.061) 13.708 1.166 ( 0.000 -4.082 -1.789) 4.457 1.234 ( -0.000 2.323 0.364) 2.351 1.746 ( -0.000 1.192 -0.999) 1.555 1.929 ( -0.000 5.047 -4.696) 6.894 2.215 ( -0.000 10.173 1.280) 10.253 2.395 ( -0.000 0.688 0.776) 1.037 2.423 ( -0.000 7.809 9.719) 12.468 3.019 ( 0.000 -4.255 -1.024) 4.376 3.417 ( -0.000 3.680 -0.219) 3.687 3.550 ( -0.000 2.673 0.577) 2.734 3.921 ( -0.000 11.997 7.359) 14.074 5.175 ( 0.000 -8.373 -2.947) 8.877 5.795 ( 0.000 -2.852 -0.356) 2.874 5.828 ( 0.000 -1.470 -0.324) 1.505 6.373 ( -0.000 1.136 0.371) 1.195 6.559 ( 0.000 -2.695 -1.729) 3.202 7.630 ( -0.000 2.153 0.129) 2.157 7.918 ( -0.000 -0.268 1.529) 1.553 8.146 ( 0.000 0.160 -1.435) 1.444 8.649 ( 0.000 -0.737 -2.561) 2.665 9.355 ( 0.000 -1.730 -2.810) 3.300 9.387 ( 0.000 -1.217 -0.353) 1.267 9.631 ( 0.000 1.165 -2.444) 2.707 9.875 ( 0.000 -0.755 0.087) 0.760 10.002 ( -0.000 0.721 3.017) 3.102 10.140 ( 0.000 -0.558 0.008) 0.558 10.601 ( -0.000 3.312 3.764) 5.014 11.164 ( 0.000 -3.678 -0.386) 3.699 ======================= Grid point 59 (32/60) ======================= q-point: ( 0.31 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -2.682 3.917 -2.989) 5.610 1.175 ( -3.220 0.289 -1.781) 3.691 1.277 ( 8.047 2.869 -2.424) 8.880 1.365 ( 2.248 5.967 -3.258) 7.161 1.764 ( 1.972 -0.538 -2.087) 2.921 2.103 ( 4.331 4.480 -4.595) 7.742 2.317 ( -0.895 -2.856 0.906) 3.127 2.362 ( 0.245 1.864 1.642) 2.497 2.605 ( 3.963 4.400 3.769) 7.020 2.922 ( -1.880 -3.701 -1.104) 4.296 3.460 ( -0.531 1.161 -1.883) 2.275 3.554 ( 1.981 -2.847 0.689) 3.536 4.256 ( 1.313 16.811 0.623) 16.874 4.996 ( -7.557 -2.438 -1.272) 8.042 5.684 ( -3.280 1.499 0.087) 3.607 5.874 ( 2.343 -2.151 0.263) 3.192 6.357 ( -2.508 0.431 0.190) 2.551 6.450 ( -4.071 -1.960 -0.311) 4.529 7.694 ( 1.250 2.588 -1.030) 3.053 7.907 ( -1.516 -0.553 1.495) 2.200 8.249 ( 9.503 0.042 -1.261) 9.587 8.593 ( 0.997 -5.560 -0.519) 5.673 9.303 ( -1.371 -1.593 -1.634) 2.662 9.359 ( 0.130 -1.258 0.769) 1.480 9.693 ( 3.575 0.186 -2.743) 4.510 9.877 ( 1.408 -0.201 0.567) 1.531 9.985 ( -1.662 -0.091 3.515) 3.889 10.094 ( -1.585 -1.700 0.197) 2.333 10.704 ( 1.430 4.707 0.010) 4.919 11.066 ( -2.759 -2.876 1.336) 4.204 ======================= Grid point 60 (33/60) ======================= q-point: (-0.69 -0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -4.500 4.500 -3.846) 7.436 1.107 ( -1.317 1.317 -0.630) 1.966 1.428 ( 1.214 -1.214 -1.866) 2.536 1.439 ( -2.625 2.625 -3.836) 5.338 1.804 ( 6.208 -6.208 -4.644) 9.933 2.168 ( 1.251 -1.251 6.995) 7.215 2.254 ( 1.535 -1.535 -3.788) 4.366 2.403 ( 1.234 -1.234 1.825) 2.525 2.759 ( 2.740 -2.740 -3.249) 5.057 2.795 ( -2.265 2.265 1.294) 3.454 3.466 ( 0.720 -0.720 -3.398) 3.547 3.539 ( 1.837 -1.837 -0.232) 2.608 4.516 ( -4.461 4.461 -9.369) 11.295 4.823 ( -8.829 8.829 6.672) 14.156 5.708 ( -0.832 0.832 -2.787) 3.025 5.838 ( -1.443 1.443 3.359) 3.931 6.336 ( -0.428 0.428 -0.737) 0.954 6.376 ( -1.782 1.782 1.156) 2.772 7.750 ( -0.220 0.220 -2.737) 2.755 7.866 ( -1.870 1.870 2.870) 3.903 8.451 ( 5.587 -5.587 -1.258) 8.000 8.459 ( 5.839 -5.839 -0.320) 8.263 9.268 ( 0.292 -0.292 -1.100) 1.175 9.346 ( 0.742 -0.742 1.911) 2.180 9.736 ( 2.061 -2.061 -3.487) 4.544 9.905 ( 0.625 -0.625 3.207) 3.327 9.965 ( 0.427 -0.427 -0.889) 1.075 10.043 ( -1.033 1.033 3.063) 3.394 10.792 ( 0.178 -0.178 -4.262) 4.269 10.983 ( -2.160 2.160 4.610) 5.530 ======================= Grid point 65 (34/60) ======================= q-point: (-0.27 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 0.000 -4.186 -9.470) 10.354 0.909 ( 0.000 -16.350 -7.278) 17.897 1.047 ( 0.000 3.847 -20.095) 20.460 1.388 ( -0.000 5.281 -0.972) 5.370 1.501 ( 0.000 -5.533 -0.104) 5.534 1.933 ( 0.000 4.234 -6.116) 7.438 2.040 ( 0.000 -0.654 -4.475) 4.522 2.239 ( 0.000 -9.586 -9.747) 13.671 2.246 ( 0.000 -4.785 0.433) 4.805 3.161 ( -0.000 3.573 1.576) 3.905 3.285 ( 0.000 -4.550 -3.190) 5.557 3.290 ( 0.000 -3.259 -2.697) 4.230 4.043 ( 0.000 0.794 -14.933) 14.954 5.554 ( -0.000 10.743 4.862) 11.792 5.846 ( -0.000 0.460 2.021) 2.073 5.887 ( -0.000 -0.381 2.272) 2.303 6.285 ( 0.000 -1.810 -1.256) 2.204 6.611 ( -0.000 2.411 1.974) 3.116 7.613 ( 0.000 -0.347 -2.918) 2.939 7.977 ( 0.000 0.307 -3.223) 3.238 8.118 ( -0.000 0.417 2.284) 2.321 8.177 ( 0.000 -15.393 2.297) 15.563 9.349 ( -0.000 1.156 2.464) 2.722 9.367 ( -0.000 -0.380 2.624) 2.651 9.616 ( -0.000 0.655 -0.560) 0.862 9.894 ( -0.000 0.349 0.716) 0.797 9.928 ( 0.000 -2.681 0.196) 2.688 10.188 ( 0.000 0.707 -1.401) 1.569 10.737 ( -0.000 4.243 0.278) 4.252 11.244 ( -0.000 1.534 2.603) 3.022 ======================= Grid point 68 (35/60) ======================= q-point: (-0.27 -0.13 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -1.484 1.004 -0.081) 1.794 1.061 ( 0.977 -4.925 -0.692) 5.068 1.324 ( 1.588 5.641 -2.358) 6.317 1.421 ( 0.625 4.268 0.543) 4.347 1.933 ( 1.722 14.494 0.458) 14.603 2.126 ( 1.408 6.509 -1.230) 6.772 2.261 ( 8.589 0.215 -5.053) 9.967 2.362 ( 1.308 -1.373 -0.510) 1.964 2.640 ( 2.972 0.944 -3.395) 4.609 2.893 ( -4.733 -4.312 5.102) 8.187 3.424 ( 1.217 2.460 0.877) 2.881 3.585 ( 2.472 0.135 0.685) 2.569 4.153 ( 4.713 3.527 -6.377) 8.678 4.858 ( -8.000 -11.485 3.535) 14.436 5.623 ( 0.368 -0.888 -0.785) 1.241 5.896 ( -2.982 -3.672 1.708) 5.029 6.323 ( -0.429 -0.229 -0.012) 0.487 6.387 ( -0.420 -3.298 0.353) 3.344 7.689 ( 1.233 1.977 -0.731) 2.442 7.894 ( -1.708 -3.182 -0.011) 3.611 8.447 ( 0.776 10.452 0.434) 10.490 8.620 ( 2.798 0.653 1.551) 3.265 9.288 ( -0.502 1.367 1.973) 2.452 9.376 ( 0.592 -0.068 -0.573) 0.827 9.744 ( 1.193 4.228 0.679) 4.445 9.920 ( -0.660 1.345 -0.494) 1.577 9.973 ( 0.967 -2.745 -1.604) 3.323 10.075 ( -1.585 -2.553 0.346) 3.025 10.698 ( 2.584 2.578 -2.052) 4.187 11.050 ( -3.041 -4.455 1.204) 5.526 ======================= Grid point 69 (36/60) ======================= q-point: ( 0.73 -0.13 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -0.717 0.717 -0.659) 1.209 0.988 ( 2.939 -2.939 0.477) 4.183 1.417 ( -2.087 2.087 -1.577) 3.347 1.461 ( -0.458 0.458 -0.525) 0.833 2.109 ( -7.266 7.266 -5.227) 11.528 2.290 ( -2.481 2.481 1.877) 3.979 2.301 ( 1.193 -1.193 -5.143) 5.413 2.389 ( 1.622 -1.622 3.029) 3.800 2.710 ( 1.560 -1.560 0.519) 2.267 2.720 ( 0.363 -0.363 5.328) 5.353 3.486 ( -2.704 2.704 1.335) 4.050 3.575 ( 0.764 -0.764 0.810) 1.351 4.329 ( -2.963 2.963 3.433) 5.417 4.566 ( 8.242 -8.242 -2.677) 11.960 5.663 ( -1.433 1.433 1.363) 2.442 5.772 ( 3.595 -3.595 -1.180) 5.220 6.328 ( -0.072 0.072 -0.054) 0.115 6.340 ( 0.661 -0.661 -0.190) 0.954 7.744 ( -1.510 1.510 0.528) 2.199 7.821 ( 2.224 -2.224 -1.005) 3.302 8.596 ( -2.649 2.649 1.039) 3.888 8.622 ( -1.551 1.551 0.072) 2.194 9.313 ( -2.348 2.348 -0.078) 3.321 9.383 ( 0.461 -0.461 0.184) 0.678 9.809 ( -2.770 2.770 -0.265) 3.927 9.917 ( 2.097 -2.097 -0.652) 3.037 9.966 ( -0.647 0.647 0.385) 0.992 10.012 ( 1.700 -1.700 -0.804) 2.536 10.798 ( -2.807 2.807 1.359) 4.196 10.929 ( 3.474 -3.474 -1.491) 5.135 ======================= Grid point 72 (37/60) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -0.000 13.560 0.000) 13.560 0.853 ( -0.000 19.083 0.000) 19.083 1.135 ( -0.000 10.139 0.000) 10.139 1.275 ( 0.000 -4.561 -0.000) 4.561 1.668 ( -0.000 10.214 0.000) 10.214 1.863 ( -0.000 5.281 0.000) 5.281 1.961 ( -0.000 6.029 0.000) 6.029 2.147 ( -0.000 7.358 0.000) 7.358 2.337 ( -0.000 3.829 0.000) 3.829 3.109 ( 0.000 -3.565 -0.000) 3.565 3.332 ( -0.000 4.113 0.000) 4.113 3.400 ( -0.000 9.865 0.000) 9.865 3.702 ( -0.000 1.661 0.000) 1.661 5.417 ( 0.000 -11.906 -0.000) 11.906 5.866 ( 0.000 -1.526 -0.000) 1.526 5.875 ( 0.000 -4.035 -0.000) 4.035 6.333 ( -0.000 2.714 0.000) 2.714 6.629 ( 0.000 -2.089 -0.000) 2.089 7.583 ( -0.000 1.864 0.000) 1.864 7.903 ( -0.000 0.124 0.000) 0.124 8.161 ( 0.000 -0.217 -0.000) 0.217 8.714 ( 0.000 -0.984 -0.000) 0.984 9.418 ( 0.000 -1.038 -0.000) 1.038 9.459 ( 0.000 -4.009 -0.000) 4.009 9.647 ( -0.000 1.464 0.000) 1.464 9.891 ( 0.000 -0.771 -0.000) 0.771 9.943 ( -0.000 0.546 0.000) 0.546 10.064 ( -0.000 6.474 0.000) 6.474 10.508 ( -0.000 0.143 0.000) 0.143 11.243 ( 0.000 -3.134 -0.000) 3.134 ======================= Grid point 73 (38/60) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( -0.102 5.671 0.000) 5.671 1.142 ( -5.522 6.998 0.000) 8.914 1.200 ( 0.394 8.720 0.000) 8.729 1.304 ( 8.857 -1.182 0.000) 8.936 1.768 ( 1.205 0.597 0.000) 1.345 2.045 ( 1.323 6.542 0.000) 6.674 2.149 ( 0.949 10.433 0.000) 10.476 2.350 ( 0.196 1.980 0.000) 1.990 2.465 ( 8.422 5.939 0.000) 10.305 3.022 ( -0.754 -4.284 -0.000) 4.350 3.425 ( 0.985 3.664 0.000) 3.794 3.578 ( 3.116 0.589 0.000) 3.172 3.863 ( 2.206 15.211 0.000) 15.370 5.143 ( -6.416 -8.890 -0.000) 10.964 5.678 ( -5.554 -1.204 -0.000) 5.683 5.936 ( 3.878 -3.243 -0.000) 5.056 6.347 ( -1.823 0.436 -0.000) 1.875 6.504 ( -5.805 -2.386 -0.000) 6.277 7.642 ( 1.201 2.708 0.000) 2.962 7.918 ( -0.216 -1.612 -0.000) 1.626 8.253 ( 9.261 0.912 0.000) 9.306 8.676 ( -0.145 -1.973 -0.000) 1.978 9.357 ( -1.571 -1.729 -0.000) 2.336 9.414 ( 1.080 -3.657 -0.000) 3.813 9.713 ( 3.214 1.611 0.000) 3.595 9.879 ( 0.219 -0.153 0.000) 0.267 9.921 ( -2.605 0.614 -0.000) 2.677 10.119 ( -1.723 0.559 -0.000) 1.812 10.575 ( 1.949 5.063 0.000) 5.425 11.143 ( -2.391 -4.398 -0.000) 5.006 ======================= Grid point 74 (39/60) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -2.476 4.724 0.000) 5.334 1.077 ( -6.584 2.097 -0.000) 6.910 1.381 ( -0.594 7.275 0.000) 7.299 1.451 ( 0.855 0.404 0.000) 0.945 1.888 ( 8.175 2.919 0.000) 8.680 2.082 ( -3.046 -1.851 -0.000) 3.564 2.313 ( 2.066 2.115 0.000) 2.956 2.352 ( 0.243 -0.839 -0.000) 0.874 2.729 ( 6.865 3.720 0.000) 7.808 2.903 ( -1.970 -4.930 -0.000) 5.309 3.513 ( 2.857 1.200 0.000) 3.099 3.582 ( 1.218 -3.450 -0.000) 3.659 4.312 ( 5.063 18.955 0.000) 19.619 4.776 ( -14.513 -6.486 -0.000) 15.897 5.666 ( 1.190 4.608 0.000) 4.759 5.847 ( -4.729 -4.447 -0.000) 6.492 6.320 ( -0.386 0.811 0.000) 0.898 6.374 ( -3.147 -1.285 -0.000) 3.399 7.734 ( 1.605 3.391 0.000) 3.752 7.838 ( -3.322 -1.704 -0.000) 3.734 8.483 ( 10.501 -0.387 0.000) 10.508 8.622 ( 1.112 -5.051 -0.000) 5.172 9.315 ( 0.547 -0.881 -0.000) 1.037 9.349 ( 0.322 -3.495 -0.000) 3.509 9.805 ( 2.677 0.906 0.000) 2.826 9.869 ( -1.482 -1.398 -0.000) 2.037 9.932 ( 1.925 3.179 0.000) 3.716 10.046 ( -2.865 -2.394 -0.000) 3.733 10.762 ( 3.948 6.491 0.000) 7.597 10.972 ( -4.919 -4.880 -0.000) 6.928 ======================= Grid point 79 (40/60) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.000 -3.271 -4.418) 5.497 1.153 ( 0.000 -1.929 -3.316) 3.836 1.275 ( -0.000 7.679 -1.367) 7.800 1.312 ( 0.000 4.843 -12.021) 12.960 1.646 ( 0.000 -6.791 -1.697) 7.000 1.981 ( 0.000 4.066 -7.182) 8.253 2.172 ( 0.000 -5.439 -2.343) 5.923 2.345 ( 0.000 -4.304 0.188) 4.308 2.571 ( 0.000 -6.458 -4.829) 8.064 3.013 ( -0.000 4.359 4.230) 6.074 3.421 ( 0.000 -1.877 -3.766) 4.208 3.439 ( 0.000 -5.105 -1.367) 5.285 4.331 ( 0.000 3.107 -13.758) 14.105 5.207 ( -0.000 10.880 5.459) 12.173 5.803 ( -0.000 -0.118 1.514) 1.519 5.817 ( -0.000 2.416 1.715) 2.963 6.357 ( 0.000 -2.420 -1.122) 2.668 6.513 ( -0.000 2.050 2.188) 2.999 7.672 ( 0.000 0.732 -2.887) 2.979 7.975 ( -0.000 1.745 1.435) 2.260 8.107 ( 0.000 -0.686 -1.267) 1.441 8.414 ( 0.000 -10.687 0.518) 10.700 9.304 ( -0.000 0.249 0.317) 0.403 9.342 ( 0.000 -1.297 1.473) 1.962 9.620 ( 0.000 0.643 -1.451) 1.587 9.871 ( -0.000 0.123 0.928) 0.936 9.992 ( 0.000 -3.496 0.369) 3.515 10.147 ( -0.000 1.537 2.525) 2.956 10.714 ( 0.000 0.988 -2.188) 2.400 11.142 ( -0.000 1.564 3.648) 3.969 ======================= Grid point 80 (41/60) ======================= q-point: (-0.44 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 4.951 -4.951 -4.115) 8.121 1.045 ( 5.063 -5.063 -2.098) 7.461 1.382 ( -4.092 4.092 -17.414) 18.351 1.418 ( -1.377 1.377 -0.128) 1.952 1.493 ( 3.101 -3.101 -0.357) 4.400 2.097 ( 0.398 -0.398 -6.403) 6.428 2.112 ( 1.167 -1.167 -3.232) 3.629 2.265 ( 3.160 -3.160 -0.438) 4.490 2.492 ( 5.022 -5.022 -7.957) 10.665 3.057 ( -3.617 3.617 4.895) 7.080 3.369 ( 0.880 -0.880 -4.335) 4.510 3.406 ( 2.707 -2.707 -3.903) 5.467 4.361 ( -1.023 1.023 -16.769) 16.831 5.341 ( -8.538 8.538 7.245) 14.081 5.749 ( -2.327 2.327 0.860) 3.402 5.897 ( 2.140 -2.140 3.255) 4.445 6.316 ( 0.198 -0.198 -1.797) 1.819 6.526 ( -3.177 3.177 2.380) 5.085 7.685 ( 0.111 -0.111 -3.725) 3.728 8.006 ( -1.831 1.831 2.513) 3.608 8.182 ( 5.096 -5.096 -2.256) 7.552 8.207 ( 6.219 -6.219 -0.216) 8.798 9.288 ( -0.862 0.862 1.420) 1.872 9.341 ( 1.127 -1.127 1.533) 2.211 9.637 ( -0.237 0.237 -1.698) 1.730 9.906 ( 1.273 -1.273 1.492) 2.338 9.916 ( 1.332 -1.332 0.166) 1.891 10.163 ( -1.104 1.104 3.008) 3.388 10.727 ( -0.946 0.946 -2.319) 2.678 11.158 ( -1.576 1.576 4.285) 4.830 ======================= Grid point 94 (42/60) ======================= q-point: ( 0.39 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 0.000 -0.786 -1.717) 1.888 1.156 ( -0.000 5.649 -1.765) 5.918 1.224 ( 0.000 0.030 -2.011) 2.011 1.346 ( -0.000 8.024 -6.163) 10.118 1.761 ( 0.000 0.563 -2.537) 2.599 2.042 ( 0.000 5.752 -8.407) 10.186 2.316 ( 0.000 -2.973 -1.324) 3.254 2.377 ( -0.000 -0.076 1.054) 1.057 2.557 ( -0.000 5.105 8.050) 9.532 2.943 ( 0.000 -2.755 -0.383) 2.781 3.475 ( -0.000 1.920 -1.474) 2.420 3.525 ( 0.000 -3.321 1.143) 3.512 4.244 ( -0.000 17.492 1.195) 17.533 5.072 ( 0.000 -1.605 -1.859) 2.456 5.765 ( -0.000 -0.025 0.378) 0.379 5.800 ( 0.000 -1.286 0.329) 1.327 6.387 ( -0.000 0.329 0.405) 0.522 6.503 ( 0.000 -2.545 -0.760) 2.656 7.680 ( -0.000 2.675 -1.173) 2.921 7.915 ( -0.000 0.124 1.785) 1.790 8.148 ( 0.000 -0.039 -1.531) 1.531 8.582 ( 0.000 -5.836 -0.519) 5.859 9.325 ( 0.000 -1.198 -1.288) 1.759 9.357 ( 0.000 -1.741 0.335) 1.773 9.650 ( 0.000 0.759 -2.889) 2.988 9.861 ( 0.000 -0.579 0.418) 0.714 10.003 ( -0.000 -0.719 3.632) 3.703 10.111 ( 0.000 -1.822 0.094) 1.824 10.690 ( -0.000 4.811 0.415) 4.829 11.095 ( 0.000 -2.823 1.336) 3.124 ======================= Grid point 95 (43/60) ======================= q-point: (-0.61 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 3.944 0.177 -1.622) 4.268 1.159 ( -2.632 -2.170 -1.553) 3.748 1.355 ( 5.067 4.417 -1.443) 6.875 1.466 ( -0.164 3.031 -2.509) 3.938 1.732 ( -0.729 -2.428 -9.347) 9.684 2.153 ( 0.286 -1.762 1.325) 2.223 2.214 ( 2.687 -2.208 -3.843) 5.183 2.364 ( 1.547 -2.553 -0.153) 2.989 2.667 ( 4.216 0.887 -1.180) 4.467 2.882 ( -4.008 0.634 3.238) 5.192 3.462 ( -0.234 -0.575 -2.805) 2.873 3.507 ( 1.357 -1.634 -1.277) 2.478 4.550 ( -0.525 10.834 -8.808) 13.972 5.024 ( -8.378 5.295 4.899) 11.055 5.723 ( -1.545 1.658 -0.923) 2.447 5.846 ( 1.718 -0.553 2.587) 3.154 6.359 ( -1.765 -0.383 -1.152) 2.142 6.433 ( -3.303 0.860 1.486) 3.723 7.742 ( 0.698 1.922 -2.994) 3.626 7.910 ( -1.798 0.888 2.915) 3.538 8.242 ( 9.184 -0.690 -1.309) 9.302 8.431 ( 1.124 -10.041 -0.548) 10.119 9.280 ( -1.275 -0.720 -0.722) 1.633 9.335 ( 0.590 -1.123 1.481) 1.950 9.691 ( 2.018 -0.128 -3.722) 4.236 9.874 ( 1.867 -0.150 1.723) 2.545 9.964 ( -0.355 -1.965 1.203) 2.331 10.069 ( -1.083 -0.619 3.393) 3.615 10.779 ( 0.624 2.416 -3.957) 4.678 11.036 ( -2.329 0.079 4.470) 5.041 ======================= Grid point 101 (44/60) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 0.000 -0.000 -11.461) 11.461 0.670 ( 0.000 -0.000 -11.461) 11.461 1.107 ( 0.000 -0.000 -22.964) 22.964 1.446 ( 0.000 -0.000 -0.697) 0.697 1.446 ( 0.000 -0.000 -0.697) 0.697 2.038 ( 0.000 -0.000 -4.607) 4.607 2.038 ( 0.000 -0.000 -4.607) 4.607 2.076 ( 0.000 -0.000 -13.157) 13.157 2.190 ( -0.000 0.000 1.205) 1.205 3.216 ( -0.000 0.000 2.786) 2.786 3.238 ( 0.000 -0.000 -4.275) 4.275 3.238 ( 0.000 -0.000 -4.275) 4.275 4.058 ( 0.000 -0.000 -14.262) 14.262 5.692 ( -0.000 0.000 5.036) 5.036 5.851 ( -0.000 0.000 2.226) 2.226 5.851 ( -0.000 0.000 2.226) 2.226 6.273 ( 0.000 -0.000 -1.509) 1.509 6.642 ( -0.000 0.000 1.598) 1.598 7.610 ( 0.000 -0.000 -3.214) 3.214 7.979 ( 0.000 -0.000 -3.718) 3.718 7.979 ( 0.000 -0.000 -3.718) 3.718 8.124 ( -0.000 0.000 2.560) 2.560 9.362 ( -0.000 0.000 2.954) 2.954 9.362 ( -0.000 0.000 2.954) 2.954 9.624 ( 0.000 -0.000 -1.043) 1.043 9.898 ( -0.000 0.000 0.794) 0.794 9.898 ( -0.000 0.000 0.794) 0.794 10.196 ( 0.000 -0.000 -1.573) 1.573 10.793 ( -0.000 0.000 3.718) 3.718 11.260 ( -0.000 0.000 2.642) 2.642 ======================= Grid point 104 (45/60) ======================= q-point: (-0.20 -0.20 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.351 0.351 0.304) 0.582 0.975 ( -2.351 -2.351 -0.791) 3.418 1.413 ( 2.677 2.677 -2.391) 4.477 1.460 ( 0.445 0.445 -0.515) 0.813 2.187 ( 5.155 5.155 -0.961) 7.353 2.228 ( 1.885 1.885 -10.679) 11.006 2.260 ( 4.463 4.463 1.485) 6.485 2.353 ( 0.374 0.374 0.599) 0.799 2.660 ( 1.432 1.432 0.306) 2.048 2.795 ( -4.953 -4.953 6.476) 9.540 3.487 ( 2.740 2.740 1.355) 4.105 3.575 ( -0.853 -0.853 0.970) 1.548 4.259 ( 6.770 6.770 -3.601) 10.228 4.620 ( -10.506 -10.506 2.694) 15.100 5.641 ( 2.265 2.265 -0.806) 3.304 5.797 ( -4.807 -4.807 1.370) 6.935 6.329 ( 0.030 0.030 -0.013) 0.044 6.342 ( -0.850 -0.850 -0.001) 1.203 7.732 ( 2.129 2.129 -0.643) 3.079 7.831 ( -2.680 -2.680 -0.011) 3.790 8.588 ( 3.025 3.025 0.320) 4.290 8.634 ( 0.764 0.764 1.192) 1.609 9.329 ( 1.630 1.630 1.646) 2.833 9.372 ( -0.186 -0.186 -0.928) 0.965 9.817 ( 2.597 2.597 0.457) 3.702 9.908 ( -1.900 -1.900 -1.559) 3.106 9.956 ( 0.968 0.968 -0.641) 1.512 10.024 ( -2.172 -2.172 0.404) 3.098 10.771 ( 4.101 4.101 -1.327) 5.950 10.953 ( -4.573 -4.573 0.979) 6.542 ======================= Grid point 108 (46/60) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( -0.000 9.366 0.000) 9.366 1.187 ( 0.000 -3.864 -0.000) 3.864 1.193 ( -0.000 13.329 0.000) 13.329 1.232 ( -0.000 2.539 0.000) 2.539 1.759 ( -0.000 1.195 0.000) 1.195 2.007 ( -0.000 8.449 0.000) 8.449 2.201 ( -0.000 12.592 0.000) 12.592 2.292 ( -0.000 6.812 0.000) 6.812 2.386 ( -0.000 0.412 0.000) 0.412 3.028 ( 0.000 -4.142 -0.000) 4.142 3.420 ( -0.000 4.189 0.000) 4.189 3.541 ( -0.000 1.413 0.000) 1.413 3.843 ( -0.000 14.616 0.000) 14.616 5.206 ( 0.000 -8.299 -0.000) 8.299 5.798 ( 0.000 -3.090 -0.000) 3.090 5.831 ( 0.000 -1.773 -0.000) 1.773 6.369 ( -0.000 0.982 0.000) 0.982 6.577 ( 0.000 -3.000 -0.000) 3.000 7.629 ( -0.000 2.702 0.000) 2.702 7.901 ( 0.000 -0.240 -0.000) 0.240 8.161 ( -0.000 0.210 0.000) 0.210 8.677 ( 0.000 -2.836 -0.000) 2.836 9.388 ( 0.000 -2.987 -0.000) 2.987 9.391 ( 0.000 -1.630 -0.000) 1.630 9.676 ( -0.000 1.235 0.000) 1.235 9.874 ( 0.000 -0.882 -0.000) 0.882 9.953 ( -0.000 0.284 0.000) 0.284 10.139 ( -0.000 0.641 0.000) 0.641 10.556 ( -0.000 4.889 0.000) 4.889 11.167 ( 0.000 -4.196 -0.000) 4.196 ======================= Grid point 109 (47/60) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -1.285 2.802 0.000) 3.083 1.191 ( -4.144 0.583 -0.000) 4.185 1.310 ( 10.581 1.878 0.000) 10.746 1.401 ( -1.069 7.544 0.000) 7.619 1.797 ( 0.868 2.862 0.000) 2.990 2.158 ( -2.883 3.236 0.000) 4.334 2.285 ( -0.864 2.625 0.000) 2.763 2.340 ( 0.647 -1.720 -0.000) 1.838 2.574 ( 8.270 4.628 0.000) 9.477 2.935 ( -1.228 -4.247 -0.000) 4.421 3.483 ( 0.168 1.879 0.000) 1.886 3.544 ( 2.206 -2.437 -0.000) 3.287 4.243 ( 1.939 20.466 0.000) 20.558 5.013 ( -8.157 -4.010 -0.000) 9.089 5.683 ( -2.976 1.798 -0.000) 3.477 5.871 ( 2.399 -3.098 -0.000) 3.918 6.355 ( -2.335 0.595 -0.000) 2.409 6.454 ( -4.489 -2.517 -0.000) 5.146 7.706 ( 1.146 3.550 0.000) 3.730 7.890 ( -1.348 -1.164 -0.000) 1.781 8.263 ( 9.334 0.074 0.000) 9.334 8.599 ( 1.008 -5.852 -0.000) 5.938 9.325 ( -1.058 -1.419 -0.000) 1.770 9.348 ( -0.281 -2.752 -0.000) 2.767 9.737 ( 3.462 0.823 0.000) 3.559 9.869 ( 0.990 -0.941 -0.000) 1.366 9.933 ( -1.316 0.568 -0.000) 1.433 10.093 ( -1.684 -2.524 -0.000) 3.034 10.704 ( 1.820 6.935 0.000) 7.170 11.051 ( -2.771 -4.394 -0.000) 5.195 ======================= Grid point 110 (48/60) ======================= q-point: ( 0.21 -0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( -4.362 0.611 0.000) 4.405 1.104 ( -0.611 4.362 0.000) 4.405 1.463 ( -0.494 -0.053 0.000) 0.497 1.463 ( 0.053 0.494 -0.000) 0.497 1.975 ( -2.438 -4.007 0.000) 4.690 1.975 ( 4.007 2.438 -0.000) 4.690 2.332 ( 0.451 -0.622 0.000) 0.768 2.332 ( 0.622 -0.451 -0.000) 0.768 2.792 ( -2.877 -5.894 -0.000) 6.559 2.792 ( 5.894 2.877 0.000) 6.559 3.523 ( 0.680 -1.460 0.000) 1.610 3.523 ( 1.460 -0.680 -0.000) 1.610 4.683 ( -14.876 -0.931 0.000) 14.905 4.683 ( 0.931 14.876 0.000) 14.905 5.771 ( -3.702 -1.918 0.000) 4.169 5.771 ( 1.918 3.702 0.000) 4.169 6.354 ( -2.077 0.147 0.000) 2.082 6.354 ( -0.147 2.077 -0.000) 2.082 7.807 ( -2.737 -0.473 0.000) 2.777 7.807 ( 0.473 2.737 -0.000) 2.777 8.464 ( 1.280 -10.109 -0.000) 10.190 8.464 ( 10.109 -1.280 0.000) 10.190 9.303 ( 0.565 -0.676 0.000) 0.881 9.303 ( 0.676 -0.565 -0.000) 0.881 9.822 ( 0.377 -1.839 0.000) 1.877 9.822 ( 1.839 -0.377 -0.000) 1.877 9.992 ( -2.016 -2.184 0.000) 2.972 9.992 ( 2.184 2.016 0.000) 2.972 10.886 ( -3.971 -1.940 0.000) 4.419 10.886 ( 1.940 3.971 -0.000) 4.419 ======================= Grid point 116 (49/60) ======================= q-point: (-0.37 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( 0.000 -2.361 -5.312) 5.813 1.002 ( 0.000 -11.721 -3.099) 12.124 1.404 ( -0.000 4.598 -0.504) 4.626 1.429 ( 0.000 5.308 -14.047) 15.016 1.506 ( 0.000 -4.897 -3.320) 5.916 2.071 ( 0.000 4.615 -7.348) 8.677 2.113 ( 0.000 -0.460 -1.902) 1.957 2.238 ( 0.000 -5.592 -0.082) 5.593 2.433 ( 0.000 -6.419 -9.652) 11.591 3.098 ( -0.000 3.674 4.609) 5.894 3.363 ( 0.000 -2.289 -4.486) 5.036 3.373 ( 0.000 -2.499 -5.139) 5.715 4.372 ( 0.000 1.284 -17.537) 17.584 5.435 ( -0.000 10.367 7.175) 12.608 5.803 ( -0.000 0.018 2.194) 2.194 5.837 ( -0.000 -1.056 2.671) 2.872 6.319 ( 0.000 -0.919 -2.204) 2.388 6.565 ( -0.000 2.753 2.604) 3.790 7.683 ( 0.000 0.310 -4.017) 4.029 8.017 ( -0.000 2.167 0.812) 2.314 8.088 ( 0.000 -1.190 -0.624) 1.343 8.180 ( 0.000 -10.847 -1.549) 10.957 9.308 ( -0.000 0.101 1.586) 1.589 9.318 ( -0.000 -0.915 2.058) 2.252 9.643 ( 0.000 1.491 -2.265) 2.712 9.874 ( -0.000 0.134 1.310) 1.317 9.917 ( 0.000 -3.500 0.808) 3.592 10.175 ( -0.000 1.018 3.172) 3.332 10.739 ( 0.000 1.314 -1.576) 2.052 11.175 ( -0.000 1.360 4.344) 4.552 ======================= Grid point 130 (50/60) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 0.000 -2.894 -1.848) 3.434 1.187 ( 0.000 -3.991 -0.870) 4.085 1.299 ( -0.000 6.813 -0.908) 6.874 1.467 ( -0.000 3.176 -2.782) 4.222 1.761 ( 0.000 -0.745 -8.773) 8.804 2.145 ( 0.000 4.025 -8.440) 9.351 2.179 ( 0.000 -7.231 1.572) 7.400 2.352 ( 0.000 -3.430 -0.864) 3.537 2.618 ( -0.000 1.055 -0.018) 1.055 2.927 ( -0.000 1.408 3.719) 3.976 3.465 ( 0.000 -1.976 -1.139) 2.280 3.491 ( 0.000 -0.284 -2.874) 2.888 4.555 ( -0.000 11.971 -8.160) 14.488 5.113 ( -0.000 5.564 3.558) 6.604 5.778 ( 0.000 -0.869 0.987) 1.315 5.784 ( -0.000 1.318 1.411) 1.931 6.381 ( 0.000 -0.870 -1.136) 1.430 6.476 ( -0.000 0.372 1.418) 1.466 7.733 ( 0.000 2.398 -3.010) 3.849 7.926 ( -0.000 1.053 2.855) 3.043 8.142 ( 0.000 -0.624 -1.628) 1.744 8.418 ( 0.000 -9.952 -0.465) 9.963 9.305 ( 0.000 -0.892 -0.225) 0.920 9.320 ( 0.000 -1.782 0.727) 1.925 9.668 ( 0.000 1.283 -3.357) 3.594 9.852 ( -0.000 -0.334 0.832) 0.897 9.969 ( 0.000 -2.636 2.211) 3.440 10.080 ( -0.000 -1.040 3.338) 3.497 10.773 ( -0.000 3.010 -3.545) 4.650 11.061 ( -0.000 -0.339 4.233) 4.247 ======================= Grid point 131 (51/60) ======================= q-point: (-0.54 -0.26 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 4.273 -4.273 -2.297) 6.465 1.071 ( 4.486 -4.486 -0.410) 6.357 1.423 ( -0.877 0.877 -0.436) 1.314 1.461 ( 1.157 -1.157 1.257) 2.064 1.725 ( -2.096 2.096 -14.644) 14.941 2.099 ( 1.329 -1.329 4.111) 4.520 2.213 ( 0.406 -0.406 -4.952) 4.985 2.290 ( 3.367 -3.367 -1.220) 4.915 2.646 ( 1.916 -1.916 -7.557) 8.028 2.939 ( -3.631 3.631 6.836) 8.550 3.456 ( 0.151 -0.151 -3.812) 3.818 3.477 ( 1.193 -1.193 -2.804) 3.273 4.684 ( -3.277 3.277 -15.368) 16.051 5.176 ( -7.826 7.826 9.508) 14.591 5.743 ( -0.772 0.772 -0.471) 1.189 5.829 ( 1.804 -1.804 3.380) 4.234 6.361 ( -0.700 0.700 -2.600) 2.782 6.474 ( -2.600 2.600 2.794) 4.618 7.766 ( -0.492 0.492 -4.345) 4.400 7.938 ( -1.590 1.590 3.974) 4.567 8.224 ( 4.886 -4.886 -1.547) 7.081 8.225 ( 4.998 -4.998 -1.114) 7.155 9.274 ( -0.220 0.220 -0.018) 0.311 9.312 ( 1.202 -1.202 1.385) 2.192 9.697 ( -0.736 0.736 -4.310) 4.434 9.865 ( 0.933 -0.933 2.703) 3.007 9.919 ( 1.889 -1.889 -0.726) 2.769 10.066 ( -0.140 0.140 6.060) 6.063 10.806 ( -0.635 0.635 -5.493) 5.566 11.056 ( -1.335 1.335 5.879) 6.175 ======================= Grid point 144 (52/60) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.000 -0.634 -0.000) 0.634 1.176 ( -0.000 5.156 0.000) 5.156 1.238 ( 0.000 -0.591 -0.000) 0.591 1.413 ( -0.000 6.909 0.000) 6.909 1.797 ( -0.000 3.069 0.000) 3.069 2.170 ( -0.000 6.632 0.000) 6.632 2.326 ( 0.000 -5.892 -0.000) 5.892 2.370 ( -0.000 3.086 0.000) 3.086 2.432 ( -0.000 7.452 0.000) 7.452 2.949 ( 0.000 -3.592 -0.000) 3.592 3.491 ( -0.000 2.628 0.000) 2.628 3.511 ( 0.000 -2.529 -0.000) 2.529 4.225 ( -0.000 20.930 0.000) 20.930 5.095 ( 0.000 -2.740 -0.000) 2.740 5.761 ( 0.000 -0.545 -0.000) 0.545 5.796 ( 0.000 -1.633 -0.000) 1.633 6.382 ( -0.000 0.498 0.000) 0.498 6.512 ( 0.000 -3.217 -0.000) 3.217 7.693 ( -0.000 3.583 0.000) 3.583 7.895 ( 0.000 -0.321 -0.000) 0.321 8.165 ( -0.000 0.009 0.000) 0.009 8.588 ( 0.000 -6.244 -0.000) 6.244 9.339 ( 0.000 -1.887 -0.000) 1.887 9.353 ( 0.000 -2.005 -0.000) 2.005 9.695 ( -0.000 0.834 0.000) 0.834 9.857 ( 0.000 -0.787 -0.000) 0.787 9.949 ( 0.000 -0.708 -0.000) 0.708 10.111 ( 0.000 -2.661 -0.000) 2.661 10.686 ( -0.000 7.123 0.000) 7.123 11.080 ( 0.000 -4.208 -0.000) 4.208 ======================= Grid point 145 (53/60) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 3.970 0.151 0.000) 3.973 1.174 ( -2.183 -2.679 -0.000) 3.456 1.371 ( 6.125 3.660 0.000) 7.135 1.478 ( -0.620 0.156 -0.000) 0.639 1.881 ( 1.575 4.803 0.000) 5.054 2.092 ( -4.968 -7.974 -0.000) 9.395 2.289 ( 2.860 0.209 0.000) 2.868 2.340 ( -1.165 -1.087 -0.000) 1.593 2.672 ( 5.580 5.672 0.000) 7.957 2.854 ( -2.926 -3.596 -0.000) 4.636 3.494 ( 1.246 -0.182 0.000) 1.259 3.518 ( -0.077 -0.370 -0.000) 0.378 4.646 ( 0.939 18.417 0.000) 18.440 4.967 ( -10.402 -0.931 -0.000) 10.443 5.738 ( 0.102 2.910 0.000) 2.912 5.814 ( 0.719 -2.518 -0.000) 2.618 6.375 ( -1.668 1.419 0.000) 2.189 6.414 ( -3.472 -0.993 -0.000) 3.611 7.783 ( 0.993 3.912 0.000) 4.036 7.869 ( -2.144 -0.883 -0.000) 2.318 8.256 ( 8.914 -0.698 0.000) 8.941 8.437 ( 1.212 -9.779 -0.000) 9.854 9.301 ( -0.449 -0.926 -0.000) 1.029 9.306 ( -0.477 -1.448 -0.000) 1.525 9.755 ( 3.129 1.228 0.000) 3.361 9.837 ( -0.551 -2.127 -0.000) 2.197 9.946 ( 1.707 0.706 0.000) 1.848 10.032 ( -1.419 -3.349 -0.000) 3.637 10.836 ( 1.491 5.838 0.000) 6.026 10.974 ( -3.083 -3.053 -0.000) 4.339 ======================= Grid point 151 (54/60) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.000 -0.000 -5.783) 5.783 0.838 ( 0.000 -0.000 -5.783) 5.783 1.451 ( -0.000 0.000 0.078) 0.078 1.451 ( -0.000 0.000 0.078) 0.078 1.498 ( 0.000 -0.000 -16.598) 16.598 2.134 ( 0.000 -0.000 -4.537) 4.537 2.134 ( 0.000 -0.000 -4.537) 4.537 2.153 ( -0.000 0.000 2.683) 2.683 2.352 ( 0.000 -0.000 -14.165) 14.165 3.142 ( -0.000 0.000 4.802) 4.802 3.341 ( 0.000 -0.000 -5.827) 5.827 3.341 ( 0.000 -0.000 -5.827) 5.827 4.385 ( 0.000 -0.000 -18.177) 18.177 5.563 ( -0.000 0.000 8.081) 8.081 5.803 ( -0.000 0.000 2.435) 2.435 5.803 ( -0.000 0.000 2.435) 2.435 6.314 ( 0.000 -0.000 -2.674) 2.674 6.600 ( -0.000 0.000 2.659) 2.659 7.686 ( 0.000 -0.000 -4.380) 4.380 8.054 ( 0.000 -0.000 -3.558) 3.558 8.054 ( 0.000 -0.000 -3.558) 3.558 8.061 ( -0.000 0.000 3.704) 3.704 9.309 ( -0.000 0.000 2.262) 2.262 9.309 ( -0.000 0.000 2.262) 2.262 9.663 ( 0.000 -0.000 -3.136) 3.136 9.875 ( -0.000 0.000 1.448) 1.448 9.875 ( -0.000 0.000 1.448) 1.448 10.185 ( -0.000 0.000 3.319) 3.319 10.755 ( 0.000 -0.000 -0.667) 0.667 11.190 ( -0.000 0.000 4.438) 4.438 ======================= Grid point 165 (55/60) ======================= q-point: (-0.47 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 0.000 -1.916 -2.060) 2.813 1.043 ( 0.000 -9.558 -1.226) 9.637 1.409 ( -0.000 3.732 -0.030) 3.732 1.469 ( 0.000 -1.771 0.520) 1.846 1.758 ( 0.000 0.901 -12.599) 12.631 2.090 ( -0.000 -1.681 3.870) 4.220 2.197 ( 0.000 1.126 -4.659) 4.793 2.260 ( 0.000 -4.636 -1.543) 4.886 2.622 ( 0.000 -0.105 -9.413) 9.413 2.983 ( -0.000 3.214 6.931) 7.640 3.448 ( 0.000 -0.076 -3.520) 3.521 3.469 ( 0.000 -1.547 -3.957) 4.249 4.714 ( 0.000 4.269 -16.367) 16.915 5.267 ( -0.000 8.145 9.771) 12.721 5.765 ( -0.000 -0.406 1.476) 1.531 5.788 ( -0.000 -1.288 2.017) 2.393 6.372 ( 0.000 0.241 -3.044) 3.053 6.508 ( -0.000 2.169 3.148) 3.823 7.769 ( 0.000 1.125 -4.587) 4.723 7.957 ( -0.000 1.709 4.071) 4.415 8.124 ( 0.000 -0.987 -1.792) 2.046 8.213 ( 0.000 -8.981 -1.378) 9.086 9.287 ( 0.000 -0.829 0.576) 1.010 9.289 ( 0.000 -1.139 0.881) 1.440 9.709 ( 0.000 2.713 -4.259) 5.049 9.847 ( -0.000 -0.136 1.167) 1.175 9.902 ( 0.000 -3.767 0.534) 3.804 10.068 ( -0.000 -0.264 6.774) 6.779 10.812 ( 0.000 1.093 -5.445) 5.554 11.072 ( -0.000 0.961 5.922) 6.000 ======================= Grid point 179 (56/60) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.000 -2.816 -0.000) 2.816 1.195 ( 0.000 -4.122 -0.000) 4.122 1.308 ( -0.000 6.252 0.000) 6.252 1.485 ( -0.000 0.567 0.000) 0.567 1.873 ( -0.000 3.828 0.000) 3.828 2.148 ( 0.000 -9.876 -0.000) 9.876 2.249 ( -0.000 1.261 0.000) 1.261 2.364 ( 0.000 -3.214 -0.000) 3.214 2.602 ( -0.000 9.087 0.000) 9.087 2.889 ( 0.000 -2.252 -0.000) 2.252 3.478 ( 0.000 -0.479 -0.000) 0.479 3.522 ( -0.000 0.402 0.000) 0.402 4.637 ( -0.000 18.890 0.000) 18.890 5.077 ( -0.000 0.341 0.000) 0.341 5.767 ( 0.000 -1.182 -0.000) 1.182 5.769 ( -0.000 0.781 0.000) 0.781 6.395 ( -0.000 0.876 0.000) 0.876 6.461 ( 0.000 -1.485 -0.000) 1.485 7.772 ( -0.000 4.042 0.000) 4.042 7.889 ( 0.000 -0.294 -0.000) 0.294 8.159 ( 0.000 -0.585 -0.000) 0.585 8.423 ( 0.000 -9.676 -0.000) 9.676 9.308 ( 0.000 -1.356 -0.000) 1.356 9.313 ( 0.000 -1.885 -0.000) 1.885 9.719 ( -0.000 1.738 0.000) 1.738 9.843 ( 0.000 -0.551 -0.000) 0.551 9.927 ( 0.000 -1.255 -0.000) 1.255 10.047 ( 0.000 -3.564 -0.000) 3.564 10.822 ( -0.000 5.973 0.000) 5.973 11.006 ( 0.000 -2.928 -0.000) 2.928 ======================= Grid point 180 (57/60) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 0.852 -7.746 -0.000) 7.792 1.063 ( 7.746 -0.852 0.000) 7.792 1.437 ( -2.303 -2.512 -0.000) 3.407 1.437 ( 2.512 2.303 0.000) 3.407 1.965 ( -0.864 -1.268 0.000) 1.535 1.965 ( 1.268 0.864 -0.000) 1.535 2.284 ( 1.130 -2.781 0.000) 3.002 2.284 ( 2.781 -1.130 -0.000) 3.002 2.795 ( -3.446 -0.013 0.000) 3.446 2.795 ( 0.013 3.446 -0.000) 3.446 3.502 ( -0.624 -1.084 -0.000) 1.251 3.502 ( 1.084 0.624 0.000) 1.251 4.960 ( -8.495 3.345 0.000) 9.130 4.960 ( -3.345 8.495 -0.000) 9.130 5.771 ( 0.447 -1.141 0.000) 1.225 5.771 ( 1.141 -0.447 -0.000) 1.225 6.417 ( -1.985 1.410 0.000) 2.435 6.417 ( -1.410 1.985 -0.000) 2.435 7.854 ( -1.691 0.482 0.000) 1.759 7.854 ( -0.482 1.691 -0.000) 1.759 8.238 ( 0.904 -8.562 -0.000) 8.609 8.238 ( 8.562 -0.904 0.000) 8.609 9.287 ( 0.519 -0.520 0.000) 0.734 9.287 ( 0.520 -0.519 -0.000) 0.734 9.793 ( -1.211 -0.645 0.000) 1.372 9.793 ( 0.645 1.211 -0.000) 1.372 9.960 ( 0.471 -2.577 0.000) 2.620 9.960 ( 2.577 -0.471 -0.000) 2.620 10.930 ( -1.727 0.236 0.000) 1.743 10.930 ( -0.236 1.727 -0.000) 1.743 ======================= Grid point 201 (58/60) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.000 -0.000 -2.171) 2.171 0.913 ( 0.000 -0.000 -2.171) 2.171 1.447 ( -0.000 0.000 0.277) 0.277 1.447 ( -0.000 0.000 0.277) 0.277 1.773 ( 0.000 -0.000 -11.349) 11.349 2.080 ( -0.000 0.000 4.789) 4.789 2.205 ( 0.000 -0.000 -2.456) 2.456 2.205 ( 0.000 -0.000 -2.456) 2.456 2.622 ( 0.000 -0.000 -12.712) 12.712 3.022 ( -0.000 0.000 7.319) 7.319 3.449 ( 0.000 -0.000 -4.401) 4.401 3.449 ( 0.000 -0.000 -4.401) 4.401 4.754 ( 0.000 -0.000 -18.357) 18.357 5.367 ( -0.000 0.000 11.780) 11.780 5.761 ( -0.000 0.000 1.656) 1.656 5.761 ( -0.000 0.000 1.656) 1.656 6.378 ( 0.000 -0.000 -3.724) 3.724 6.536 ( -0.000 0.000 3.665) 3.665 7.780 ( 0.000 -0.000 -5.030) 5.030 7.978 ( -0.000 0.000 4.602) 4.602 8.111 ( 0.000 -0.000 -2.055) 2.055 8.111 ( 0.000 -0.000 -2.055) 2.055 9.277 ( -0.000 0.000 0.915) 0.915 9.277 ( -0.000 0.000 0.915) 0.915 9.754 ( 0.000 -0.000 -6.009) 6.009 9.846 ( -0.000 0.000 1.293) 1.293 9.846 ( -0.000 0.000 1.293) 1.293 10.066 ( -0.000 0.000 8.002) 8.002 10.823 ( 0.000 -0.000 -5.588) 5.588 11.084 ( -0.000 0.000 6.137) 6.137 ======================= Grid point 217 (59/60) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.000 -1.834 -0.000) 1.834 1.054 ( 0.000 -9.042 -0.000) 9.042 1.408 ( -0.000 3.434 0.000) 3.434 1.463 ( 0.000 -1.729 -0.000) 1.729 1.936 ( -0.000 2.205 0.000) 2.205 1.996 ( 0.000 -4.302 -0.000) 4.302 2.244 ( 0.000 -1.090 -0.000) 1.090 2.278 ( 0.000 -4.239 -0.000) 4.239 2.773 ( -0.000 6.914 0.000) 6.914 2.858 ( 0.000 -0.885 -0.000) 0.885 3.485 ( -0.000 0.806 0.000) 0.806 3.511 ( 0.000 -1.111 -0.000) 1.111 4.961 ( -0.000 12.266 0.000) 12.266 5.089 ( -0.000 0.545 0.000) 0.545 5.749 ( 0.000 -0.592 -0.000) 0.592 5.766 ( 0.000 -1.246 -0.000) 1.246 6.426 ( -0.000 2.249 0.000) 2.249 6.453 ( -0.000 0.306 0.000) 0.306 7.847 ( -0.000 3.084 0.000) 3.084 7.884 ( 0.000 -0.199 -0.000) 0.199 8.143 ( 0.000 -0.876 -0.000) 0.876 8.227 ( 0.000 -8.477 -0.000) 8.477 9.281 ( 0.000 -1.157 -0.000) 1.157 9.282 ( 0.000 -1.122 -0.000) 1.122 9.772 ( -0.000 3.414 0.000) 3.414 9.835 ( 0.000 -0.270 -0.000) 0.270 9.906 ( 0.000 -0.758 -0.000) 0.758 9.967 ( 0.000 -4.274 -0.000) 4.274 10.918 ( -0.000 3.322 0.000) 3.322 10.964 ( 0.000 -1.246 -0.000) 1.246 ======================= Grid point 254 (60/60) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -0.000 0.000 -0.000) 0.000 0.934 ( -0.000 0.000 -0.000) 0.000 1.444 ( -0.000 0.000 -0.000) 0.000 1.444 ( -0.000 0.000 -0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 1.959 ( -0.000 0.000 -0.000) 0.000 2.229 ( -0.000 0.000 -0.000) 0.000 2.229 ( -0.000 0.000 -0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 2.849 ( -0.000 0.000 -0.000) 0.000 3.496 ( -0.000 0.000 -0.000) 0.000 3.496 ( -0.000 -0.000 -0.000) 0.000 5.095 ( 0.000 -0.000 0.000) 0.000 5.095 ( -0.000 0.000 -0.000) 0.000 5.743 ( -0.000 -0.000 -0.000) 0.000 5.743 ( -0.000 -0.000 -0.000) 0.000 6.458 ( 0.000 -0.000 0.000) 0.000 6.458 ( -0.000 -0.000 -0.000) 0.000 7.882 ( 0.000 -0.000 0.000) 0.000 7.882 ( -0.000 -0.000 -0.000) 0.000 8.132 ( -0.000 0.000 -0.000) 0.000 8.132 ( -0.000 0.000 -0.000) 0.000 9.269 ( -0.000 -0.000 -0.000) 0.000 9.269 ( -0.000 -0.000 -0.000) 0.000 9.832 ( -0.000 0.000 -0.000) 0.000 9.832 ( -0.000 0.000 -0.000) 0.000 9.898 ( 0.000 -0.000 0.000) 0.000 9.898 ( -0.000 -0.000 -0.000) 0.000 10.952 ( 0.000 -0.000 0.000) 0.000 10.952 ( -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 3/14700 10.0 107.862 107.862 176.709 0.000 -0.000 -0.000 3/14700 20.0 38.156 38.156 58.593 0.000 -0.000 -0.000 3/14700 30.0 21.941 21.941 32.420 0.000 -0.000 -0.000 3/14700 40.0 15.921 15.921 22.747 0.000 -0.000 -0.000 3/14700 50.0 12.757 12.757 17.717 0.000 -0.000 -0.000 3/14700 60.0 10.723 10.723 14.544 0.000 -0.000 -0.000 3/14700 70.0 9.257 9.257 12.308 0.000 -0.000 -0.000 3/14700 80.0 8.134 8.134 10.628 0.000 -0.000 -0.000 3/14700 90.0 7.243 7.243 9.320 0.000 -0.000 -0.000 3/14700 100.0 6.519 6.519 8.276 0.000 -0.000 -0.000 3/14700 110.0 5.921 5.921 7.428 0.000 -0.000 -0.000 3/14700 120.0 5.420 5.420 6.729 0.000 -0.000 -0.000 3/14700 130.0 4.995 4.995 6.144 0.000 -0.000 -0.000 3/14700 140.0 4.631 4.631 5.651 0.000 -0.000 -0.000 3/14700 150.0 4.315 4.315 5.229 0.000 -0.000 -0.000 3/14700 160.0 4.040 4.040 4.865 0.000 -0.000 -0.000 3/14700 170.0 3.797 3.797 4.548 0.000 -0.000 -0.000 3/14700 180.0 3.582 3.582 4.269 0.000 -0.000 -0.000 3/14700 190.0 3.390 3.390 4.024 0.000 -0.000 -0.000 3/14700 200.0 3.218 3.218 3.805 0.000 -0.000 -0.000 3/14700 210.0 3.062 3.062 3.609 0.000 -0.000 -0.000 3/14700 220.0 2.921 2.921 3.432 0.000 -0.000 -0.000 3/14700 230.0 2.793 2.793 3.272 0.000 -0.000 -0.000 3/14700 240.0 2.675 2.675 3.127 0.000 -0.000 -0.000 3/14700 250.0 2.567 2.567 2.994 0.000 -0.000 -0.000 3/14700 260.0 2.467 2.467 2.872 0.000 -0.000 -0.000 3/14700 270.0 2.375 2.375 2.760 0.000 -0.000 -0.000 3/14700 280.0 2.290 2.290 2.656 0.000 -0.000 -0.000 3/14700 290.0 2.210 2.210 2.560 0.000 -0.000 -0.000 3/14700 300.0 2.136 2.136 2.471 0.000 -0.000 -0.000 3/14700 310.0 2.067 2.067 2.388 0.000 -0.000 -0.000 3/14700 320.0 2.002 2.002 2.311 0.000 -0.000 -0.000 3/14700 330.0 1.942 1.942 2.238 0.000 -0.000 -0.000 3/14700 340.0 1.884 1.884 2.170 0.000 -0.000 -0.000 3/14700 350.0 1.830 1.830 2.106 0.000 -0.000 -0.000 3/14700 360.0 1.779 1.779 2.046 0.000 -0.000 -0.000 3/14700 370.0 1.731 1.731 1.989 0.000 -0.000 -0.000 3/14700 380.0 1.686 1.686 1.935 0.000 -0.000 -0.000 3/14700 390.0 1.643 1.643 1.884 0.000 -0.000 -0.000 3/14700 400.0 1.601 1.601 1.836 0.000 -0.000 -0.000 3/14700 410.0 1.562 1.562 1.790 0.000 -0.000 -0.000 3/14700 420.0 1.525 1.525 1.747 0.000 -0.000 -0.000 3/14700 430.0 1.490 1.490 1.705 0.000 -0.000 -0.000 3/14700 440.0 1.456 1.456 1.666 0.000 -0.000 -0.000 3/14700 450.0 1.424 1.424 1.628 0.000 -0.000 -0.000 3/14700 460.0 1.393 1.393 1.592 0.000 -0.000 -0.000 3/14700 470.0 1.363 1.363 1.558 0.000 -0.000 -0.000 3/14700 480.0 1.335 1.335 1.525 0.000 -0.000 -0.000 3/14700 490.0 1.308 1.308 1.493 0.000 -0.000 -0.000 3/14700 500.0 1.282 1.282 1.463 0.000 -0.000 -0.000 3/14700 510.0 1.257 1.257 1.434 0.000 -0.000 -0.000 3/14700 520.0 1.232 1.232 1.406 0.000 -0.000 -0.000 3/14700 530.0 1.209 1.209 1.379 0.000 -0.000 -0.000 3/14700 540.0 1.187 1.187 1.353 0.000 -0.000 -0.000 3/14700 550.0 1.165 1.165 1.328 0.000 -0.000 -0.000 3/14700 560.0 1.145 1.145 1.305 0.000 -0.000 -0.000 3/14700 570.0 1.125 1.125 1.281 0.000 -0.000 -0.000 3/14700 580.0 1.105 1.105 1.259 0.000 -0.000 -0.000 3/14700 590.0 1.087 1.087 1.238 0.000 -0.000 -0.000 3/14700 600.0 1.069 1.069 1.217 0.000 -0.000 -0.000 3/14700 610.0 1.051 1.051 1.197 0.000 -0.000 -0.000 3/14700 620.0 1.034 1.034 1.177 0.000 -0.000 -0.000 3/14700 630.0 1.018 1.018 1.158 0.000 -0.000 -0.000 3/14700 640.0 1.002 1.002 1.140 0.000 -0.000 -0.000 3/14700 650.0 0.987 0.987 1.123 0.000 -0.000 -0.000 3/14700 660.0 0.972 0.972 1.105 0.000 -0.000 -0.000 3/14700 670.0 0.957 0.957 1.089 0.000 -0.000 -0.000 3/14700 680.0 0.943 0.943 1.073 0.000 -0.000 -0.000 3/14700 690.0 0.930 0.930 1.057 0.000 -0.000 -0.000 3/14700 700.0 0.917 0.917 1.042 0.000 -0.000 -0.000 3/14700 710.0 0.904 0.904 1.027 0.000 -0.000 -0.000 3/14700 720.0 0.891 0.891 1.013 0.000 -0.000 -0.000 3/14700 730.0 0.879 0.879 0.999 0.000 -0.000 -0.000 3/14700 740.0 0.867 0.867 0.985 0.000 -0.000 -0.000 3/14700 750.0 0.856 0.856 0.972 0.000 -0.000 -0.000 3/14700 760.0 0.844 0.844 0.959 0.000 -0.000 -0.000 3/14700 770.0 0.834 0.834 0.947 0.000 -0.000 -0.000 3/14700 780.0 0.823 0.823 0.935 0.000 -0.000 -0.000 3/14700 790.0 0.812 0.812 0.923 0.000 -0.000 -0.000 3/14700 800.0 0.802 0.802 0.911 0.000 -0.000 -0.000 3/14700 810.0 0.792 0.792 0.900 0.000 -0.000 -0.000 3/14700 820.0 0.783 0.783 0.889 0.000 -0.000 -0.000 3/14700 830.0 0.773 0.773 0.878 0.000 -0.000 -0.000 3/14700 840.0 0.764 0.764 0.868 0.000 -0.000 -0.000 3/14700 850.0 0.755 0.755 0.857 0.000 -0.000 -0.000 3/14700 860.0 0.747 0.747 0.847 0.000 -0.000 -0.000 3/14700 870.0 0.738 0.738 0.838 0.000 -0.000 -0.000 3/14700 880.0 0.730 0.730 0.828 0.000 -0.000 -0.000 3/14700 890.0 0.722 0.722 0.819 0.000 -0.000 -0.000 3/14700 900.0 0.714 0.714 0.810 0.000 -0.000 -0.000 3/14700 910.0 0.706 0.706 0.801 0.000 -0.000 -0.000 3/14700 920.0 0.698 0.698 0.792 0.000 -0.000 -0.000 3/14700 930.0 0.691 0.691 0.784 0.000 -0.000 -0.000 3/14700 940.0 0.683 0.683 0.775 0.000 -0.000 -0.000 3/14700 950.0 0.676 0.676 0.767 0.000 -0.000 -0.000 3/14700 960.0 0.669 0.669 0.759 0.000 -0.000 -0.000 3/14700 970.0 0.662 0.662 0.751 0.000 -0.000 -0.000 3/14700 980.0 0.656 0.656 0.744 0.000 -0.000 -0.000 3/14700 990.0 0.649 0.649 0.736 0.000 -0.000 -0.000 3/14700 1000.0 0.642 0.642 0.729 0.000 -0.000 -0.000 3/14700 Thermal conductivity related properties were written into "kappa-m1770.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:09:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|