----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 00:03:49]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.792417329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.713785900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.510433819999998 Atomic positions (fractional): *1 Rb 0.46815034164167 0.25000000000000 0.59278338262644 85.468 *2 Rb 0.20479265609162 0.54852554511003 0.70407659673671 85.468 3 Rb 0.20479265609162 0.95147445488997 0.70407659673671 85.468 4 Rb 0.70479265609162 0.95147445488997 0.79592340326329 85.468 5 Rb 0.70479265609162 0.54852554511003 0.79592340326329 85.468 6 Rb 0.96815034164167 0.25000000000000 0.90721661737356 85.468 7 Rb 0.03184965835833 0.75000000000000 0.09278338262644 85.468 8 Rb 0.29520734390838 0.04852554511003 0.20407659673671 85.468 9 Rb 0.29520734390838 0.45147445488997 0.20407659673671 85.468 10 Rb 0.79520734390838 0.04852554511003 0.29592340326329 85.468 11 Rb 0.79520734390838 0.45147445488997 0.29592340326329 85.468 12 Rb 0.53184965835833 0.75000000000000 0.40721661737356 85.468 *13 Cl 0.06092402673634 0.25000000000000 0.48076175259358 35.453 14 Cl 0.56092402673634 0.25000000000000 0.01923824740642 35.453 15 Cl 0.43907597326366 0.75000000000000 0.98076175259358 35.453 16 Cl 0.93907597326366 0.75000000000000 0.51923824740642 35.453 *17 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 18 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 20 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.792417329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.713785900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.510433819999998 Atomic positions (fractional): *1 Rb 0.46815034164167 0.25000000000000 0.59278338262644 85.468 > 1 *2 Rb 0.20479265609162 0.54852554511003 0.70407659673671 85.468 > 2 3 Rb 0.20479265609162 0.95147445488997 0.70407659673671 85.468 > 3 4 Rb 0.70479265609162 0.95147445488997 0.79592340326329 85.468 > 4 5 Rb 0.70479265609162 0.54852554511003 0.79592340326329 85.468 > 5 6 Rb 0.96815034164167 0.25000000000000 0.90721661737356 85.468 > 6 7 Rb 0.03184965835833 0.75000000000000 0.09278338262644 85.468 > 7 8 Rb 0.29520734390838 0.04852554511003 0.20407659673671 85.468 > 8 9 Rb 0.29520734390838 0.45147445488997 0.20407659673671 85.468 > 9 10 Rb 0.79520734390838 0.04852554511003 0.29592340326329 85.468 > 10 11 Rb 0.79520734390838 0.45147445488997 0.29592340326329 85.468 > 11 12 Rb 0.53184965835833 0.75000000000000 0.40721661737356 85.468 > 12 *13 Cl 0.06092402673634 0.25000000000000 0.48076175259358 35.453 > 13 14 Cl 0.56092402673634 0.25000000000000 0.01923824740642 35.453 > 14 15 Cl 0.43907597326366 0.75000000000000 0.98076175259358 35.453 > 15 16 Cl 0.93907597326366 0.75000000000000 0.51923824740642 35.453 > 16 *17 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 17 18 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 18 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.584834659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.713785900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.020867639999995 Atomic positions (fractional): *1 Rb 0.23407517082084 0.25000000000000 0.29639169131322 85.468 > 1 2 Rb 0.73407517082084 0.25000000000000 0.29639169131322 85.468 > 1 3 Rb 0.23407517082084 0.25000000000000 0.79639169131322 85.468 > 1 4 Rb 0.73407517082084 0.25000000000000 0.79639169131322 85.468 > 1 *5 Rb 0.10239632804581 0.54852554511003 0.35203829836836 85.468 > 2 6 Rb 0.60239632804581 0.54852554511003 0.35203829836836 85.468 > 2 7 Rb 0.10239632804581 0.54852554511003 0.85203829836836 85.468 > 2 8 Rb 0.60239632804581 0.54852554511003 0.85203829836836 85.468 > 2 9 Rb 0.10239632804581 0.95147445488997 0.35203829836836 85.468 > 3 10 Rb 0.60239632804581 0.95147445488997 0.35203829836836 85.468 > 3 11 Rb 0.10239632804581 0.95147445488997 0.85203829836836 85.468 > 3 12 Rb 0.60239632804581 0.95147445488997 0.85203829836836 85.468 > 3 13 Rb 0.35239632804581 0.95147445488997 0.39796170163164 85.468 > 4 14 Rb 0.85239632804581 0.95147445488997 0.39796170163164 85.468 > 4 15 Rb 0.35239632804581 0.95147445488997 0.89796170163164 85.468 > 4 16 Rb 0.85239632804581 0.95147445488997 0.89796170163164 85.468 > 4 17 Rb 0.35239632804581 0.54852554511003 0.39796170163164 85.468 > 5 18 Rb 0.85239632804581 0.54852554511003 0.39796170163164 85.468 > 5 19 Rb 0.35239632804581 0.54852554511003 0.89796170163164 85.468 > 5 20 Rb 0.85239632804581 0.54852554511003 0.89796170163164 85.468 > 5 21 Rb 0.48407517082084 0.25000000000000 0.45360830868678 85.468 > 6 22 Rb 0.98407517082084 0.25000000000000 0.45360830868678 85.468 > 6 23 Rb 0.48407517082084 0.25000000000000 0.95360830868678 85.468 > 6 24 Rb 0.98407517082084 0.25000000000000 0.95360830868678 85.468 > 6 25 Rb 0.01592482917916 0.75000000000000 0.04639169131322 85.468 > 7 26 Rb 0.51592482917916 0.75000000000000 0.04639169131322 85.468 > 7 27 Rb 0.01592482917916 0.75000000000000 0.54639169131322 85.468 > 7 28 Rb 0.51592482917916 0.75000000000000 0.54639169131322 85.468 > 7 29 Rb 0.14760367195419 0.04852554511003 0.10203829836836 85.468 > 8 30 Rb 0.64760367195419 0.04852554511003 0.10203829836836 85.468 > 8 31 Rb 0.14760367195419 0.04852554511003 0.60203829836836 85.468 > 8 32 Rb 0.64760367195419 0.04852554511003 0.60203829836836 85.468 > 8 33 Rb 0.14760367195419 0.45147445488997 0.10203829836836 85.468 > 9 34 Rb 0.64760367195419 0.45147445488997 0.10203829836836 85.468 > 9 35 Rb 0.14760367195419 0.45147445488997 0.60203829836836 85.468 > 9 36 Rb 0.64760367195419 0.45147445488997 0.60203829836836 85.468 > 9 37 Rb 0.39760367195419 0.04852554511003 0.14796170163164 85.468 > 10 38 Rb 0.89760367195419 0.04852554511003 0.14796170163164 85.468 > 10 39 Rb 0.39760367195419 0.04852554511003 0.64796170163164 85.468 > 10 40 Rb 0.89760367195419 0.04852554511003 0.64796170163164 85.468 > 10 41 Rb 0.39760367195419 0.45147445488997 0.14796170163164 85.468 > 11 42 Rb 0.89760367195419 0.45147445488997 0.14796170163164 85.468 > 11 43 Rb 0.39760367195419 0.45147445488997 0.64796170163164 85.468 > 11 44 Rb 0.89760367195419 0.45147445488997 0.64796170163164 85.468 > 11 45 Rb 0.26592482917916 0.75000000000000 0.20360830868678 85.468 > 12 46 Rb 0.76592482917916 0.75000000000000 0.20360830868678 85.468 > 12 47 Rb 0.26592482917916 0.75000000000000 0.70360830868678 85.468 > 12 48 Rb 0.76592482917916 0.75000000000000 0.70360830868678 85.468 > 12 *49 Cl 0.03046201336817 0.25000000000000 0.24038087629679 35.453 > 13 50 Cl 0.53046201336817 0.25000000000000 0.24038087629679 35.453 > 13 51 Cl 0.03046201336817 0.25000000000000 0.74038087629679 35.453 > 13 52 Cl 0.53046201336817 0.25000000000000 0.74038087629679 35.453 > 13 53 Cl 0.28046201336817 0.25000000000000 0.00961912370321 35.453 > 14 54 Cl 0.78046201336817 0.25000000000000 0.00961912370321 35.453 > 14 55 Cl 0.28046201336817 0.25000000000000 0.50961912370321 35.453 > 14 56 Cl 0.78046201336817 0.25000000000000 0.50961912370321 35.453 > 14 57 Cl 0.21953798663183 0.75000000000000 0.49038087629679 35.453 > 15 58 Cl 0.71953798663183 0.75000000000000 0.49038087629679 35.453 > 15 59 Cl 0.21953798663183 0.75000000000000 0.99038087629679 35.453 > 15 60 Cl 0.71953798663183 0.75000000000000 0.99038087629679 35.453 > 15 61 Cl 0.46953798663183 0.75000000000000 0.25961912370321 35.453 > 16 62 Cl 0.96953798663183 0.75000000000000 0.25961912370321 35.453 > 16 63 Cl 0.46953798663183 0.75000000000000 0.75961912370321 35.453 > 16 64 Cl 0.96953798663183 0.75000000000000 0.75961912370321 35.453 > 16 *65 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 17 66 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 17 67 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 17 68 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 17 69 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 18 70 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 18 71 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 18 72 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 18 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 74 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 19 75 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 76 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 19 77 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 20 78 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 20 79 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 20 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4774141 0.0000000 0.0000000 0.0000000 3.6799976 0.0000000 0.0000000 0.0000000 3.4677209 -------------------------- Born effective charges -------------------------- 1 Rb 1.0263126 0.0000000 0.0715008 0.0000000 1.3348210 0.0000000 0.0268852 0.0000000 1.0299476 2 Rb 1.2300951 0.0057414 -0.1528854 0.0019197 1.0598641 0.0864507 -0.1561003 0.0942167 1.1674344 3 Rb 1.2300951 -0.0057414 -0.1528854 -0.0019197 1.0598641 -0.0864507 -0.1561003 -0.0942167 1.1674344 4 Rb 1.2300951 -0.0057414 0.1528854 -0.0019197 1.0598641 0.0864507 0.1561003 0.0942167 1.1674344 5 Rb 1.2300951 0.0057414 0.1528854 0.0019197 1.0598641 -0.0864507 0.1561003 -0.0942167 1.1674344 6 Rb 1.0263126 0.0000000 -0.0715008 0.0000000 1.3348210 0.0000000 -0.0268852 0.0000000 1.0299476 7 Rb 1.0263126 0.0000000 -0.0715008 0.0000000 1.3348210 0.0000000 -0.0268852 0.0000000 1.0299476 8 Rb 1.2300951 -0.0057414 0.1528854 -0.0019197 1.0598641 0.0864507 0.1561003 0.0942167 1.1674344 9 Rb 1.2300951 0.0057414 0.1528854 0.0019197 1.0598641 -0.0864507 0.1561003 -0.0942167 1.1674344 10 Rb 1.2300951 -0.0057414 -0.1528854 -0.0019197 1.0598641 -0.0864507 -0.1561003 -0.0942167 1.1674344 11 Rb 1.2300951 0.0057414 -0.1528854 0.0019197 1.0598641 0.0864507 -0.1561003 0.0942167 1.1674344 12 Rb 1.0263126 0.0000000 0.0715008 0.0000000 1.3348210 0.0000000 0.0268852 0.0000000 1.0299476 13 Cl -1.2161165 0.0000000 -0.0345444 0.0000000 -1.1825233 0.0000000 -0.0431783 0.0000000 -1.1887753 14 Cl -1.2161165 0.0000000 0.0345444 0.0000000 -1.1825233 0.0000000 0.0431783 0.0000000 -1.1887753 15 Cl -1.2161165 0.0000000 0.0345444 0.0000000 -1.1825233 0.0000000 0.0431783 0.0000000 -1.1887753 16 Cl -1.2161165 0.0000000 -0.0345444 0.0000000 -1.1825233 0.0000000 -0.0431783 0.0000000 -1.1887753 17 O -2.2703864 0.0649223 -0.1281529 0.0532483 -2.2720259 -0.1426086 0.0892573 0.1713223 -2.1760412 18 O -2.2703864 -0.0649223 -0.1281529 -0.0532483 -2.2720259 0.1426086 0.0892573 -0.1713223 -2.1760412 19 O -2.2703864 0.0649223 0.1281529 0.0532483 -2.2720259 0.1426086 -0.0892573 -0.1713223 -2.1760412 20 O -2.2703864 -0.0649223 0.1281529 -0.0532483 -2.2720259 -0.1426086 -0.0892573 0.1713223 -2.1760412 ---------------------------------------------------------------------------- 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: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 320 - Time: 0.727 Solver_block: 200 / 320 - Time: 0.742 Solver_block: 300 / 320 - Time: 0.741 Solver_block: 320 / 320 - Time: 0.191 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.419 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 994 Number of blocks in projector: 994 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 138 Use standard eigh solver. Tree of FC basis block matrices: - (994, 966), data: False |-- (138, 134), data: True |-- (138, 134), data: True |-- (138, 134), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (236, 228), 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 2026-01-09 00:04:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:04:01]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.792417329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.713785900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.510433819999998 Atomic positions (fractional): 1 Rb 0.46815034164167 0.25000000000000 0.59278338262644 85.468 2 Rb 0.20479265609162 0.54852554511003 0.70407659673671 85.468 3 Rb 0.20479265609162 0.95147445488997 0.70407659673671 85.468 4 Rb 0.70479265609162 0.95147445488997 0.79592340326329 85.468 5 Rb 0.70479265609162 0.54852554511003 0.79592340326329 85.468 6 Rb 0.96815034164167 0.25000000000000 0.90721661737356 85.468 7 Rb 0.03184965835833 0.75000000000000 0.09278338262644 85.468 8 Rb 0.29520734390838 0.04852554511003 0.20407659673671 85.468 9 Rb 0.29520734390838 0.45147445488997 0.20407659673671 85.468 10 Rb 0.79520734390838 0.04852554511003 0.29592340326329 85.468 11 Rb 0.79520734390838 0.45147445488997 0.29592340326329 85.468 12 Rb 0.53184965835833 0.75000000000000 0.40721661737356 85.468 13 Cl 0.06092402673634 0.25000000000000 0.48076175259358 35.453 14 Cl 0.56092402673634 0.25000000000000 0.01923824740642 35.453 15 Cl 0.43907597326366 0.75000000000000 0.98076175259358 35.453 16 Cl 0.93907597326366 0.75000000000000 0.51923824740642 35.453 17 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 18 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 20 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.584834659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.713785900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.020867639999995 Atomic positions (fractional): 1 Rb 0.23407517082084 0.25000000000000 0.29639169131322 85.468 > 1 2 Rb 0.73407517082084 0.25000000000000 0.29639169131322 85.468 > 1 3 Rb 0.23407517082084 0.25000000000000 0.79639169131322 85.468 > 1 4 Rb 0.73407517082084 0.25000000000000 0.79639169131322 85.468 > 1 5 Rb 0.10239632804581 0.54852554511003 0.35203829836836 85.468 > 5 6 Rb 0.60239632804581 0.54852554511003 0.35203829836836 85.468 > 5 7 Rb 0.10239632804581 0.54852554511003 0.85203829836836 85.468 > 5 8 Rb 0.60239632804581 0.54852554511003 0.85203829836836 85.468 > 5 9 Rb 0.10239632804581 0.95147445488997 0.35203829836836 85.468 > 9 10 Rb 0.60239632804581 0.95147445488997 0.35203829836836 85.468 > 9 11 Rb 0.10239632804581 0.95147445488997 0.85203829836836 85.468 > 9 12 Rb 0.60239632804581 0.95147445488997 0.85203829836836 85.468 > 9 13 Rb 0.35239632804581 0.95147445488997 0.39796170163164 85.468 > 13 14 Rb 0.85239632804581 0.95147445488997 0.39796170163164 85.468 > 13 15 Rb 0.35239632804581 0.95147445488997 0.89796170163164 85.468 > 13 16 Rb 0.85239632804581 0.95147445488997 0.89796170163164 85.468 > 13 17 Rb 0.35239632804581 0.54852554511003 0.39796170163164 85.468 > 17 18 Rb 0.85239632804581 0.54852554511003 0.39796170163164 85.468 > 17 19 Rb 0.35239632804581 0.54852554511003 0.89796170163164 85.468 > 17 20 Rb 0.85239632804581 0.54852554511003 0.89796170163164 85.468 > 17 21 Rb 0.48407517082084 0.25000000000000 0.45360830868678 85.468 > 21 22 Rb 0.98407517082084 0.25000000000000 0.45360830868678 85.468 > 21 23 Rb 0.48407517082084 0.25000000000000 0.95360830868678 85.468 > 21 24 Rb 0.98407517082084 0.25000000000000 0.95360830868678 85.468 > 21 25 Rb 0.01592482917916 0.75000000000000 0.04639169131322 85.468 > 25 26 Rb 0.51592482917916 0.75000000000000 0.04639169131322 85.468 > 25 27 Rb 0.01592482917916 0.75000000000000 0.54639169131322 85.468 > 25 28 Rb 0.51592482917916 0.75000000000000 0.54639169131322 85.468 > 25 29 Rb 0.14760367195419 0.04852554511003 0.10203829836836 85.468 > 29 30 Rb 0.64760367195419 0.04852554511003 0.10203829836836 85.468 > 29 31 Rb 0.14760367195419 0.04852554511003 0.60203829836836 85.468 > 29 32 Rb 0.64760367195419 0.04852554511003 0.60203829836836 85.468 > 29 33 Rb 0.14760367195419 0.45147445488997 0.10203829836836 85.468 > 33 34 Rb 0.64760367195419 0.45147445488997 0.10203829836836 85.468 > 33 35 Rb 0.14760367195419 0.45147445488997 0.60203829836836 85.468 > 33 36 Rb 0.64760367195419 0.45147445488997 0.60203829836836 85.468 > 33 37 Rb 0.39760367195419 0.04852554511003 0.14796170163164 85.468 > 37 38 Rb 0.89760367195419 0.04852554511003 0.14796170163164 85.468 > 37 39 Rb 0.39760367195419 0.04852554511003 0.64796170163164 85.468 > 37 40 Rb 0.89760367195419 0.04852554511003 0.64796170163164 85.468 > 37 41 Rb 0.39760367195419 0.45147445488997 0.14796170163164 85.468 > 41 42 Rb 0.89760367195419 0.45147445488997 0.14796170163164 85.468 > 41 43 Rb 0.39760367195419 0.45147445488997 0.64796170163164 85.468 > 41 44 Rb 0.89760367195419 0.45147445488997 0.64796170163164 85.468 > 41 45 Rb 0.26592482917916 0.75000000000000 0.20360830868678 85.468 > 45 46 Rb 0.76592482917916 0.75000000000000 0.20360830868678 85.468 > 45 47 Rb 0.26592482917916 0.75000000000000 0.70360830868678 85.468 > 45 48 Rb 0.76592482917916 0.75000000000000 0.70360830868678 85.468 > 45 49 Cl 0.03046201336817 0.25000000000000 0.24038087629679 35.453 > 49 50 Cl 0.53046201336817 0.25000000000000 0.24038087629679 35.453 > 49 51 Cl 0.03046201336817 0.25000000000000 0.74038087629679 35.453 > 49 52 Cl 0.53046201336817 0.25000000000000 0.74038087629679 35.453 > 49 53 Cl 0.28046201336817 0.25000000000000 0.00961912370321 35.453 > 53 54 Cl 0.78046201336817 0.25000000000000 0.00961912370321 35.453 > 53 55 Cl 0.28046201336817 0.25000000000000 0.50961912370321 35.453 > 53 56 Cl 0.78046201336817 0.25000000000000 0.50961912370321 35.453 > 53 57 Cl 0.21953798663183 0.75000000000000 0.49038087629679 35.453 > 57 58 Cl 0.71953798663183 0.75000000000000 0.49038087629679 35.453 > 57 59 Cl 0.21953798663183 0.75000000000000 0.99038087629679 35.453 > 57 60 Cl 0.71953798663183 0.75000000000000 0.99038087629679 35.453 > 57 61 Cl 0.46953798663183 0.75000000000000 0.25961912370321 35.453 > 61 62 Cl 0.96953798663183 0.75000000000000 0.25961912370321 35.453 > 61 63 Cl 0.46953798663183 0.75000000000000 0.75961912370321 35.453 > 61 64 Cl 0.96953798663183 0.75000000000000 0.75961912370321 35.453 > 61 65 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 65 66 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 65 67 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 65 68 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 65 69 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 69 70 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 69 71 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 69 72 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 76 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 73 77 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 77 78 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 77 79 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 77 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4774141 0.0000000 0.0000000 0.0000000 3.6799976 0.0000000 0.0000000 0.0000000 3.4677209 -------------------------- Born effective charges -------------------------- 1 Rb 1.0263126 0.0000000 0.0715008 0.0000000 1.3348210 0.0000000 0.0268852 0.0000000 1.0299476 2 Rb 1.2300951 0.0057414 -0.1528854 0.0019197 1.0598641 0.0864507 -0.1561003 0.0942167 1.1674344 3 Rb 1.2300951 -0.0057414 -0.1528854 -0.0019197 1.0598641 -0.0864507 -0.1561003 -0.0942167 1.1674344 4 Rb 1.2300951 -0.0057414 0.1528854 -0.0019197 1.0598641 0.0864507 0.1561003 0.0942167 1.1674344 5 Rb 1.2300951 0.0057414 0.1528854 0.0019197 1.0598641 -0.0864507 0.1561003 -0.0942167 1.1674344 6 Rb 1.0263126 0.0000000 -0.0715008 0.0000000 1.3348210 0.0000000 -0.0268852 0.0000000 1.0299476 7 Rb 1.0263126 0.0000000 -0.0715008 0.0000000 1.3348210 0.0000000 -0.0268852 0.0000000 1.0299476 8 Rb 1.2300951 -0.0057414 0.1528854 -0.0019197 1.0598641 0.0864507 0.1561003 0.0942167 1.1674344 9 Rb 1.2300951 0.0057414 0.1528854 0.0019197 1.0598641 -0.0864507 0.1561003 -0.0942167 1.1674344 10 Rb 1.2300951 -0.0057414 -0.1528854 -0.0019197 1.0598641 -0.0864507 -0.1561003 -0.0942167 1.1674344 11 Rb 1.2300951 0.0057414 -0.1528854 0.0019197 1.0598641 0.0864507 -0.1561003 0.0942167 1.1674344 12 Rb 1.0263126 0.0000000 0.0715008 0.0000000 1.3348210 0.0000000 0.0268852 0.0000000 1.0299476 13 Cl -1.2161165 0.0000000 -0.0345444 0.0000000 -1.1825233 0.0000000 -0.0431783 0.0000000 -1.1887753 14 Cl -1.2161165 0.0000000 0.0345444 0.0000000 -1.1825233 0.0000000 0.0431783 0.0000000 -1.1887753 15 Cl -1.2161165 0.0000000 0.0345444 0.0000000 -1.1825233 0.0000000 0.0431783 0.0000000 -1.1887753 16 Cl -1.2161165 0.0000000 -0.0345444 0.0000000 -1.1825233 0.0000000 -0.0431783 0.0000000 -1.1887753 17 O -2.2703864 0.0649223 -0.1281529 0.0532483 -2.2720259 -0.1426086 0.0892573 0.1713223 -2.1760412 18 O -2.2703864 -0.0649223 -0.1281529 -0.0532483 -2.2720259 0.1426086 0.0892573 -0.1713223 -2.1760412 19 O -2.2703864 0.0649223 0.1281529 0.0532483 -2.2720259 0.1426086 -0.0892573 -0.1713223 -2.1760412 20 O -2.2703864 -0.0649223 0.1281529 -0.0532483 -2.2720259 -0.1426086 -0.0892573 0.1713223 -2.1760412 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:04:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 00:04:12]------------------------- 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 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.792417329999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.713785900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.510433819999998 Atomic positions (fractional): 1 Rb 0.46815034164167 0.25000000000000 0.59278338262644 85.468 2 Rb 0.20479265609162 0.54852554511003 0.70407659673671 85.468 3 Rb 0.20479265609162 0.95147445488997 0.70407659673671 85.468 4 Rb 0.70479265609162 0.95147445488997 0.79592340326329 85.468 5 Rb 0.70479265609162 0.54852554511003 0.79592340326329 85.468 6 Rb 0.96815034164167 0.25000000000000 0.90721661737356 85.468 7 Rb 0.03184965835833 0.75000000000000 0.09278338262644 85.468 8 Rb 0.29520734390838 0.04852554511003 0.20407659673671 85.468 9 Rb 0.29520734390838 0.45147445488997 0.20407659673671 85.468 10 Rb 0.79520734390838 0.04852554511003 0.29592340326329 85.468 11 Rb 0.79520734390838 0.45147445488997 0.29592340326329 85.468 12 Rb 0.53184965835833 0.75000000000000 0.40721661737356 85.468 13 Cl 0.06092402673634 0.25000000000000 0.48076175259358 35.453 14 Cl 0.56092402673634 0.25000000000000 0.01923824740642 35.453 15 Cl 0.43907597326366 0.75000000000000 0.98076175259358 35.453 16 Cl 0.93907597326366 0.75000000000000 0.51923824740642 35.453 17 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 18 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 20 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.584834659999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.713785900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 15.020867639999995 Atomic positions (fractional): 1 Rb 0.23407517082084 0.25000000000000 0.29639169131322 85.468 > 1 2 Rb 0.73407517082084 0.25000000000000 0.29639169131322 85.468 > 1 3 Rb 0.23407517082084 0.25000000000000 0.79639169131322 85.468 > 1 4 Rb 0.73407517082084 0.25000000000000 0.79639169131322 85.468 > 1 5 Rb 0.10239632804581 0.54852554511003 0.35203829836836 85.468 > 5 6 Rb 0.60239632804581 0.54852554511003 0.35203829836836 85.468 > 5 7 Rb 0.10239632804581 0.54852554511003 0.85203829836836 85.468 > 5 8 Rb 0.60239632804581 0.54852554511003 0.85203829836836 85.468 > 5 9 Rb 0.10239632804581 0.95147445488997 0.35203829836836 85.468 > 9 10 Rb 0.60239632804581 0.95147445488997 0.35203829836836 85.468 > 9 11 Rb 0.10239632804581 0.95147445488997 0.85203829836836 85.468 > 9 12 Rb 0.60239632804581 0.95147445488997 0.85203829836836 85.468 > 9 13 Rb 0.35239632804581 0.95147445488997 0.39796170163164 85.468 > 13 14 Rb 0.85239632804581 0.95147445488997 0.39796170163164 85.468 > 13 15 Rb 0.35239632804581 0.95147445488997 0.89796170163164 85.468 > 13 16 Rb 0.85239632804581 0.95147445488997 0.89796170163164 85.468 > 13 17 Rb 0.35239632804581 0.54852554511003 0.39796170163164 85.468 > 17 18 Rb 0.85239632804581 0.54852554511003 0.39796170163164 85.468 > 17 19 Rb 0.35239632804581 0.54852554511003 0.89796170163164 85.468 > 17 20 Rb 0.85239632804581 0.54852554511003 0.89796170163164 85.468 > 17 21 Rb 0.48407517082084 0.25000000000000 0.45360830868678 85.468 > 21 22 Rb 0.98407517082084 0.25000000000000 0.45360830868678 85.468 > 21 23 Rb 0.48407517082084 0.25000000000000 0.95360830868678 85.468 > 21 24 Rb 0.98407517082084 0.25000000000000 0.95360830868678 85.468 > 21 25 Rb 0.01592482917916 0.75000000000000 0.04639169131322 85.468 > 25 26 Rb 0.51592482917916 0.75000000000000 0.04639169131322 85.468 > 25 27 Rb 0.01592482917916 0.75000000000000 0.54639169131322 85.468 > 25 28 Rb 0.51592482917916 0.75000000000000 0.54639169131322 85.468 > 25 29 Rb 0.14760367195419 0.04852554511003 0.10203829836836 85.468 > 29 30 Rb 0.64760367195419 0.04852554511003 0.10203829836836 85.468 > 29 31 Rb 0.14760367195419 0.04852554511003 0.60203829836836 85.468 > 29 32 Rb 0.64760367195419 0.04852554511003 0.60203829836836 85.468 > 29 33 Rb 0.14760367195419 0.45147445488997 0.10203829836836 85.468 > 33 34 Rb 0.64760367195419 0.45147445488997 0.10203829836836 85.468 > 33 35 Rb 0.14760367195419 0.45147445488997 0.60203829836836 85.468 > 33 36 Rb 0.64760367195419 0.45147445488997 0.60203829836836 85.468 > 33 37 Rb 0.39760367195419 0.04852554511003 0.14796170163164 85.468 > 37 38 Rb 0.89760367195419 0.04852554511003 0.14796170163164 85.468 > 37 39 Rb 0.39760367195419 0.04852554511003 0.64796170163164 85.468 > 37 40 Rb 0.89760367195419 0.04852554511003 0.64796170163164 85.468 > 37 41 Rb 0.39760367195419 0.45147445488997 0.14796170163164 85.468 > 41 42 Rb 0.89760367195419 0.45147445488997 0.14796170163164 85.468 > 41 43 Rb 0.39760367195419 0.45147445488997 0.64796170163164 85.468 > 41 44 Rb 0.89760367195419 0.45147445488997 0.64796170163164 85.468 > 41 45 Rb 0.26592482917916 0.75000000000000 0.20360830868678 85.468 > 45 46 Rb 0.76592482917916 0.75000000000000 0.20360830868678 85.468 > 45 47 Rb 0.26592482917916 0.75000000000000 0.70360830868678 85.468 > 45 48 Rb 0.76592482917916 0.75000000000000 0.70360830868678 85.468 > 45 49 Cl 0.03046201336817 0.25000000000000 0.24038087629679 35.453 > 49 50 Cl 0.53046201336817 0.25000000000000 0.24038087629679 35.453 > 49 51 Cl 0.03046201336817 0.25000000000000 0.74038087629679 35.453 > 49 52 Cl 0.53046201336817 0.25000000000000 0.74038087629679 35.453 > 49 53 Cl 0.28046201336817 0.25000000000000 0.00961912370321 35.453 > 53 54 Cl 0.78046201336817 0.25000000000000 0.00961912370321 35.453 > 53 55 Cl 0.28046201336817 0.25000000000000 0.50961912370321 35.453 > 53 56 Cl 0.78046201336817 0.25000000000000 0.50961912370321 35.453 > 53 57 Cl 0.21953798663183 0.75000000000000 0.49038087629679 35.453 > 57 58 Cl 0.71953798663183 0.75000000000000 0.49038087629679 35.453 > 57 59 Cl 0.21953798663183 0.75000000000000 0.99038087629679 35.453 > 57 60 Cl 0.71953798663183 0.75000000000000 0.99038087629679 35.453 > 57 61 Cl 0.46953798663183 0.75000000000000 0.25961912370321 35.453 > 61 62 Cl 0.96953798663183 0.75000000000000 0.25961912370321 35.453 > 61 63 Cl 0.46953798663183 0.75000000000000 0.75961912370321 35.453 > 61 64 Cl 0.96953798663183 0.75000000000000 0.75961912370321 35.453 > 61 65 O 0.25000000000000 0.00000000000000 0.25000000000000 15.999 > 65 66 O 0.75000000000000 0.00000000000000 0.25000000000000 15.999 > 65 67 O 0.25000000000000 0.00000000000000 0.75000000000000 15.999 > 65 68 O 0.75000000000000 0.00000000000000 0.75000000000000 15.999 > 65 69 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 69 70 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 69 71 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 69 72 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 73 75 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 73 76 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 73 77 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 77 78 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 77 79 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 77 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4774141 0.0000000 0.0000000 0.0000000 3.6799976 0.0000000 0.0000000 0.0000000 3.4677209 -------------------------- Born effective charges -------------------------- 1 Rb 1.0263126 0.0000000 0.0715008 0.0000000 1.3348210 0.0000000 0.0268852 0.0000000 1.0299476 2 Rb 1.2300951 0.0057414 -0.1528854 0.0019197 1.0598641 0.0864507 -0.1561003 0.0942167 1.1674344 3 Rb 1.2300951 -0.0057414 -0.1528854 -0.0019197 1.0598641 -0.0864507 -0.1561003 -0.0942167 1.1674344 4 Rb 1.2300951 -0.0057414 0.1528854 -0.0019197 1.0598641 0.0864507 0.1561003 0.0942167 1.1674344 5 Rb 1.2300951 0.0057414 0.1528854 0.0019197 1.0598641 -0.0864507 0.1561003 -0.0942167 1.1674344 6 Rb 1.0263126 0.0000000 -0.0715008 0.0000000 1.3348210 0.0000000 -0.0268852 0.0000000 1.0299476 7 Rb 1.0263126 0.0000000 -0.0715008 0.0000000 1.3348210 0.0000000 -0.0268852 0.0000000 1.0299476 8 Rb 1.2300951 -0.0057414 0.1528854 -0.0019197 1.0598641 0.0864507 0.1561003 0.0942167 1.1674344 9 Rb 1.2300951 0.0057414 0.1528854 0.0019197 1.0598641 -0.0864507 0.1561003 -0.0942167 1.1674344 10 Rb 1.2300951 -0.0057414 -0.1528854 -0.0019197 1.0598641 -0.0864507 -0.1561003 -0.0942167 1.1674344 11 Rb 1.2300951 0.0057414 -0.1528854 0.0019197 1.0598641 0.0864507 -0.1561003 0.0942167 1.1674344 12 Rb 1.0263126 0.0000000 0.0715008 0.0000000 1.3348210 0.0000000 0.0268852 0.0000000 1.0299476 13 Cl -1.2161165 0.0000000 -0.0345444 0.0000000 -1.1825233 0.0000000 -0.0431783 0.0000000 -1.1887753 14 Cl -1.2161165 0.0000000 0.0345444 0.0000000 -1.1825233 0.0000000 0.0431783 0.0000000 -1.1887753 15 Cl -1.2161165 0.0000000 0.0345444 0.0000000 -1.1825233 0.0000000 0.0431783 0.0000000 -1.1887753 16 Cl -1.2161165 0.0000000 -0.0345444 0.0000000 -1.1825233 0.0000000 -0.0431783 0.0000000 -1.1887753 17 O -2.2703864 0.0649223 -0.1281529 0.0532483 -2.2720259 -0.1426086 0.0892573 0.1713223 -2.1760412 18 O -2.2703864 -0.0649223 -0.1281529 -0.0532483 -2.2720259 0.1426086 0.0892573 -0.1713223 -2.1760412 19 O -2.2703864 0.0649223 0.1281529 0.0532483 -2.2720259 0.1426086 -0.0892573 -0.1713223 -2.1760412 20 O -2.2703864 -0.0649223 0.1281529 -0.0532483 -2.2720259 -0.1426086 -0.0892573 0.1713223 -2.1760412 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) 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 ... [ 6 5 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 311, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 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 0.654 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 0.959 ( 0.000 0.000 0.000) 0.000 0.991 ( 0.000 0.000 0.000) 0.000 1.149 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.576 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.691 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.925 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.088 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.677 ( 0.000 0.000 0.000) 0.000 3.725 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.824 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 5.063 ( 0.000 0.000 0.000) 0.000 5.077 ( 0.000 0.000 0.000) 0.000 5.163 ( 0.000 0.000 0.000) 0.000 5.215 ( 0.000 0.000 0.000) 0.000 5.635 ( 0.000 0.000 0.000) 0.000 5.678 ( 0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.742 ( 0.000 0.000 0.000) 0.000 7.745 ( 0.000 0.000 0.000) 0.000 7.888 ( 0.000 0.000 0.000) 0.000 8.141 ( 0.000 0.000 0.000) 0.000 8.562 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.329 ( 13.867 0.000 0.000) 13.867 0.347 ( 15.921 0.000 0.000) 15.921 0.658 ( 28.271 0.000 0.000) 28.271 0.695 ( 3.357 0.000 0.000) 3.357 0.921 ( -1.239 0.000 0.000) 1.239 0.950 ( 2.411 0.000 0.000) 2.411 1.021 ( -6.611 0.000 0.000) 6.611 1.136 ( 10.470 0.000 0.000) 10.470 1.275 ( -5.926 0.000 0.000) 5.926 1.299 ( 0.824 0.000 0.000) 0.824 1.325 ( -11.327 0.000 0.000) 11.327 1.364 ( -12.210 0.000 0.000) 12.210 1.403 ( 2.562 0.000 0.000) 2.562 1.416 ( -1.915 0.000 0.000) 1.915 1.442 ( -7.029 0.000 0.000) 7.029 1.506 ( -2.745 0.000 0.000) 2.745 1.630 ( 0.209 0.000 0.000) 0.209 1.698 ( 2.971 0.000 0.000) 2.971 1.984 ( 8.624 0.000 0.000) 8.624 2.019 ( -11.178 0.000 0.000) 11.178 2.113 ( -0.916 0.000 0.000) 0.916 2.188 ( -6.167 0.000 0.000) 6.167 2.250 ( 1.865 0.000 0.000) 1.865 2.310 ( -0.147 0.000 0.000) 0.147 2.322 ( 8.437 0.000 0.000) 8.437 2.339 ( 4.659 0.000 0.000) 4.659 2.356 ( 2.667 0.000 0.000) 2.667 2.409 ( 2.125 0.000 0.000) 2.125 2.449 ( 3.261 0.000 0.000) 3.261 2.619 ( -1.571 0.000 0.000) 1.571 2.636 ( -6.763 0.000 0.000) 6.763 2.802 ( 4.390 0.000 0.000) 4.390 2.816 ( 7.573 0.000 0.000) 7.573 2.827 ( 0.300 0.000 0.000) 0.300 2.848 ( -0.727 0.000 0.000) 0.727 2.928 ( 0.704 0.000 0.000) 0.704 3.007 ( 3.336 0.000 0.000) 3.336 3.038 ( 1.049 0.000 0.000) 1.049 3.095 ( 0.629 0.000 0.000) 0.629 3.148 ( 2.297 0.000 0.000) 2.297 3.213 ( -0.690 0.000 0.000) 0.690 3.521 ( -7.599 0.000 0.000) 7.599 3.687 ( 0.949 0.000 0.000) 0.949 3.715 ( -0.179 0.000 0.000) 0.179 3.767 ( -5.126 0.000 0.000) 5.126 3.836 ( -15.254 0.000 0.000) 15.254 3.874 ( 3.966 0.000 0.000) 3.966 3.918 ( 0.940 0.000 0.000) 0.940 5.334 ( 14.659 0.000 0.000) 14.659 5.396 ( 20.960 0.000 0.000) 20.960 5.397 ( 15.973 0.000 0.000) 15.973 5.677 ( 0.577 0.000 0.000) 0.577 5.784 ( 17.863 0.000 0.000) 17.863 7.395 ( 2.461 0.000 0.000) 2.461 7.604 ( -12.725 0.000 0.000) 12.725 7.654 ( 0.919 0.000 0.000) 0.919 7.682 ( -6.074 0.000 0.000) 6.074 7.887 ( -11.625 0.000 0.000) 11.625 8.171 ( 2.612 0.000 0.000) 2.612 8.538 ( -4.825 0.000 0.000) 4.825 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 9.357 0.000 0.000) 9.357 0.671 ( 13.930 0.000 0.000) 13.930 0.774 ( 3.693 0.000 0.000) 3.693 0.898 ( -0.976 0.000 0.000) 0.976 0.934 ( -0.664 0.000 0.000) 0.664 0.989 ( -2.856 0.000 0.000) 2.856 1.019 ( -3.793 0.000 0.000) 3.793 1.113 ( 2.008 0.000 0.000) 2.008 1.122 ( -7.791 0.000 0.000) 7.791 1.151 ( -6.019 0.000 0.000) 6.019 1.266 ( -2.868 0.000 0.000) 2.868 1.317 ( -7.411 0.000 0.000) 7.411 1.379 ( -0.395 0.000 0.000) 0.395 1.405 ( 13.830 0.000 0.000) 13.830 1.454 ( 0.266 0.000 0.000) 0.266 1.546 ( 12.588 0.000 0.000) 12.588 1.622 ( -0.558 0.000 0.000) 0.558 1.654 ( -6.859 0.000 0.000) 6.859 1.925 ( 3.926 0.000 0.000) 3.926 1.968 ( -11.006 0.000 0.000) 11.006 2.140 ( 1.232 0.000 0.000) 1.232 2.173 ( 8.659 0.000 0.000) 8.659 2.234 ( -5.600 0.000 0.000) 5.600 2.261 ( -1.627 0.000 0.000) 1.627 2.308 ( -8.986 0.000 0.000) 8.986 2.436 ( 3.304 0.000 0.000) 3.304 2.447 ( 4.184 0.000 0.000) 4.184 2.472 ( -6.692 0.000 0.000) 6.692 2.485 ( 4.653 0.000 0.000) 4.653 2.588 ( 7.883 0.000 0.000) 7.883 2.625 ( 0.413 0.000 0.000) 0.413 2.823 ( -1.411 0.000 0.000) 1.411 2.848 ( 0.418 0.000 0.000) 0.418 2.857 ( 0.382 0.000 0.000) 0.382 2.995 ( 8.320 0.000 0.000) 8.320 3.008 ( 6.712 0.000 0.000) 6.712 3.063 ( 2.123 0.000 0.000) 2.123 3.084 ( 2.729 0.000 0.000) 2.729 3.114 ( 1.198 0.000 0.000) 1.198 3.155 ( -1.126 0.000 0.000) 1.126 3.189 ( -1.558 0.000 0.000) 1.558 3.348 ( -7.999 0.000 0.000) 7.999 3.543 ( -10.529 0.000 0.000) 10.529 3.619 ( -8.190 0.000 0.000) 8.190 3.712 ( 1.221 0.000 0.000) 1.221 3.727 ( 0.717 0.000 0.000) 0.717 3.935 ( 1.733 0.000 0.000) 1.733 3.941 ( 0.972 0.000 0.000) 0.972 5.503 ( 4.031 0.000 0.000) 4.031 5.604 ( -0.245 0.000 0.000) 0.245 5.951 ( 27.103 0.000 0.000) 27.103 5.995 ( 33.119 0.000 0.000) 33.119 6.372 ( 30.855 0.000 0.000) 30.855 7.216 ( -22.601 0.000 0.000) 22.601 7.319 ( -17.323 0.000 0.000) 17.323 7.466 ( -14.570 0.000 0.000) 14.570 7.637 ( -4.141 0.000 0.000) 4.141 7.669 ( 0.134 0.000 0.000) 0.134 8.242 ( 3.815 0.000 0.000) 3.815 8.426 ( -5.119 0.000 0.000) 5.119 ======================= Grid point 3 (4/48) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( -9.880 0.000 0.000) 9.880 0.768 ( 9.880 0.000 0.000) 9.880 0.837 ( -1.315 0.000 0.000) 1.315 0.837 ( 1.315 0.000 0.000) 1.315 0.952 ( -8.183 0.000 0.000) 8.183 0.952 ( 8.183 0.000 0.000) 8.183 0.979 ( -3.187 0.000 0.000) 3.187 0.979 ( 3.187 0.000 0.000) 3.187 1.148 ( -5.858 0.000 0.000) 5.858 1.148 ( 5.858 0.000 0.000) 5.858 1.186 ( -4.185 0.000 0.000) 4.185 1.186 ( 4.185 0.000 0.000) 4.185 1.392 ( -3.017 0.000 0.000) 3.017 1.392 ( 3.017 0.000 0.000) 3.017 1.599 ( -0.655 0.000 0.000) 0.655 1.599 ( 0.655 0.000 0.000) 0.655 1.702 ( -13.524 0.000 0.000) 13.524 1.702 ( 13.524 0.000 0.000) 13.524 1.928 ( -14.680 0.000 0.000) 14.680 1.928 ( 14.680 0.000 0.000) 14.680 2.116 ( -2.485 0.000 0.000) 2.485 2.116 ( 2.485 0.000 0.000) 2.485 2.197 ( -3.503 0.000 0.000) 3.503 2.197 ( 3.503 0.000 0.000) 3.503 2.340 ( -6.758 0.000 0.000) 6.758 2.340 ( 6.758 0.000 0.000) 6.758 2.485 ( -0.698 0.000 0.000) 0.698 2.485 ( 0.698 0.000 0.000) 0.698 2.586 ( -3.954 0.000 0.000) 3.954 2.586 ( 3.954 0.000 0.000) 3.954 2.744 ( -5.968 0.000 0.000) 5.968 2.744 ( 5.968 0.000 0.000) 5.968 2.855 ( -0.212 0.000 0.000) 0.212 2.855 ( 0.212 0.000 0.000) 0.212 3.099 ( -0.018 0.000 0.000) 0.018 3.099 ( 0.018 0.000 0.000) 0.018 3.117 ( -1.717 0.000 0.000) 1.717 3.117 ( 1.717 0.000 0.000) 1.717 3.146 ( -1.875 0.000 0.000) 1.875 3.146 ( 1.875 0.000 0.000) 1.875 3.188 ( -6.592 0.000 0.000) 6.592 3.188 ( 6.592 0.000 0.000) 6.592 3.464 ( -4.001 0.000 0.000) 4.001 3.464 ( 4.001 0.000 0.000) 4.001 3.732 ( -0.409 0.000 0.000) 0.409 3.732 ( 0.409 0.000 0.000) 0.409 3.952 ( -0.025 0.000 0.000) 0.025 3.952 ( 0.025 0.000 0.000) 0.025 5.569 ( -2.424 0.000 0.000) 2.424 5.569 ( 2.424 0.000 0.000) 2.424 6.568 ( -26.243 0.000 0.000) 26.243 6.568 ( 26.243 0.000 0.000) 26.243 6.727 ( -33.379 0.000 0.000) 33.379 6.727 ( 33.379 0.000 0.000) 33.379 7.060 ( -21.358 0.000 0.000) 21.358 7.060 ( 21.358 0.000 0.000) 21.358 7.652 ( -1.691 0.000 0.000) 1.691 7.652 ( 1.691 0.000 0.000) 1.691 8.327 ( -4.171 0.000 0.000) 4.171 8.327 ( 4.171 0.000 0.000) 4.171 ======================= Grid point 7 (5/48) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 0.000 14.194 0.000) 14.194 0.308 ( 0.000 16.074 0.000) 16.074 0.557 ( 0.000 28.295 0.000) 28.295 0.673 ( 0.000 1.324 0.000) 1.324 0.884 ( 0.000 -3.731 0.000) 3.731 0.925 ( 0.000 -2.878 0.000) 2.878 1.081 ( 0.000 -4.519 0.000) 4.519 1.109 ( 0.000 -5.773 0.000) 5.773 1.132 ( 0.000 -7.040 0.000) 7.040 1.369 ( 0.000 -1.515 0.000) 1.515 1.417 ( 0.000 -2.463 0.000) 2.463 1.437 ( 0.000 -3.066 0.000) 3.066 1.457 ( 0.000 8.780 0.000) 8.780 1.469 ( 0.000 -0.785 0.000) 0.785 1.533 ( 0.000 -0.688 0.000) 0.688 1.568 ( 0.000 -1.859 0.000) 1.859 1.614 ( 0.000 -2.009 0.000) 2.009 1.625 ( 0.000 0.443 0.000) 0.443 1.846 ( 0.000 2.931 0.000) 2.931 2.174 ( 0.000 -4.412 0.000) 4.412 2.186 ( 0.000 -3.988 0.000) 3.988 2.216 ( 0.000 9.046 0.000) 9.046 2.234 ( 0.000 0.756 0.000) 0.756 2.260 ( 0.000 -2.159 0.000) 2.159 2.304 ( 0.000 -0.924 0.000) 0.924 2.323 ( 0.000 3.307 0.000) 3.307 2.355 ( 0.000 5.998 0.000) 5.998 2.432 ( 0.000 1.130 0.000) 1.130 2.445 ( 0.000 4.682 0.000) 4.682 2.634 ( 0.000 -3.607 0.000) 3.607 2.693 ( 0.000 -2.243 0.000) 2.243 2.753 ( 0.000 -5.880 0.000) 5.880 2.792 ( 0.000 4.408 0.000) 4.408 2.808 ( 0.000 9.721 0.000) 9.721 2.894 ( 0.000 1.101 0.000) 1.101 2.937 ( 0.000 -1.151 0.000) 1.151 3.066 ( 0.000 1.446 0.000) 1.446 3.089 ( 0.000 0.529 0.000) 0.529 3.099 ( 0.000 1.061 0.000) 1.061 3.114 ( 0.000 0.219 0.000) 0.219 3.268 ( 0.000 2.956 0.000) 2.956 3.627 ( 0.000 1.410 0.000) 1.410 3.690 ( 0.000 1.342 0.000) 1.342 3.713 ( 0.000 -1.497 0.000) 1.497 3.757 ( 0.000 -0.425 0.000) 0.425 3.765 ( 0.000 -1.171 0.000) 1.171 3.803 ( 0.000 -2.157 0.000) 2.157 3.986 ( 0.000 -7.433 0.000) 7.433 5.089 ( 0.000 1.248 0.000) 1.248 5.170 ( 0.000 0.702 0.000) 0.702 5.187 ( 0.000 -1.168 0.000) 1.168 5.215 ( 0.000 -0.184 0.000) 0.184 5.921 ( 0.000 24.992 0.000) 24.992 7.245 ( 0.000 8.835 0.000) 8.835 7.573 ( 0.000 -9.160 0.000) 9.160 7.749 ( 0.000 0.531 0.000) 0.531 7.843 ( 0.000 -4.952 0.000) 4.952 8.007 ( 0.000 -12.089 0.000) 12.089 8.234 ( 0.000 1.591 0.000) 1.591 8.503 ( 0.000 -5.747 0.000) 5.747 ======================= Grid point 8 (6/48) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 8.071 6.587 0.000) 10.418 0.429 ( 9.192 8.858 0.000) 12.766 0.701 ( 2.524 0.115 0.000) 2.526 0.841 ( 12.598 10.017 0.000) 16.095 0.897 ( 1.485 -2.756 0.000) 3.130 0.914 ( 6.848 2.787 0.000) 7.394 1.009 ( -4.464 -0.560 0.000) 4.498 1.126 ( 2.102 -6.385 0.000) 6.722 1.161 ( 0.828 -8.225 0.000) 8.266 1.293 ( -5.069 2.728 0.000) 5.756 1.327 ( -5.038 1.305 0.000) 5.205 1.364 ( -3.681 1.445 0.000) 3.954 1.372 ( -8.067 -1.100 0.000) 8.141 1.418 ( -5.578 -2.293 0.000) 6.031 1.542 ( -0.921 0.726 0.000) 1.172 1.559 ( 3.229 6.259 0.000) 7.043 1.618 ( 0.595 -5.793 0.000) 5.823 1.652 ( -2.043 5.304 0.000) 5.683 1.913 ( 7.318 -6.364 0.000) 9.698 1.995 ( -10.378 -1.590 0.000) 10.499 2.173 ( -5.949 -0.556 0.000) 5.975 2.218 ( -2.345 -4.884 0.000) 5.418 2.235 ( 0.599 7.538 0.000) 7.562 2.305 ( 2.655 0.530 0.000) 2.708 2.341 ( 1.115 0.106 0.000) 1.120 2.384 ( 6.419 1.192 0.000) 6.528 2.401 ( 4.188 5.569 0.000) 6.968 2.433 ( 3.631 2.682 0.000) 4.514 2.461 ( 2.290 4.637 0.000) 5.171 2.620 ( -6.067 -1.564 0.000) 6.266 2.720 ( 5.174 -4.078 0.000) 6.589 2.739 ( -0.400 9.202 0.000) 9.210 2.768 ( 1.012 -4.213 0.000) 4.333 2.884 ( -0.343 1.697 0.000) 1.732 2.900 ( 4.984 4.129 0.000) 6.472 2.981 ( 2.929 -2.256 0.000) 3.697 3.006 ( -2.570 6.368 0.000) 6.867 3.060 ( 1.021 2.054 0.000) 2.294 3.108 ( 0.689 1.274 0.000) 1.448 3.152 ( 2.090 0.138 0.000) 2.095 3.221 ( -1.144 0.884 0.000) 1.446 3.529 ( -7.561 1.060 0.000) 7.635 3.684 ( -2.409 -1.800 0.000) 3.007 3.703 ( -3.121 -1.861 0.000) 3.633 3.761 ( -1.847 0.041 0.000) 1.847 3.774 ( -8.346 -5.151 0.000) 9.807 3.856 ( 3.413 -1.728 0.000) 3.826 3.860 ( 1.168 -3.668 0.000) 3.849 5.396 ( 20.116 0.266 0.000) 20.117 5.410 ( 17.822 0.416 0.000) 17.827 5.414 ( 21.716 5.975 0.000) 22.523 5.711 ( 29.187 -6.028 0.000) 29.803 5.916 ( -0.354 24.884 0.000) 24.887 7.233 ( -0.135 -0.853 0.000) 0.864 7.563 ( -1.647 -10.228 0.000) 10.360 7.698 ( -13.201 -1.221 0.000) 13.257 7.706 ( -3.619 1.623 0.000) 3.967 7.972 ( -16.373 6.780 0.000) 17.721 8.038 ( 2.616 -12.222 0.000) 12.499 8.437 ( -6.101 -9.175 0.000) 11.018 ======================= Grid point 9 (7/48) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 4.396 -2.849 0.000) 5.238 0.634 ( 8.759 -2.799 0.000) 9.195 0.779 ( 4.472 -2.035 0.000) 4.913 0.821 ( -3.542 -3.414 0.000) 4.920 0.911 ( -1.092 -8.720 0.000) 8.788 0.926 ( -2.974 0.347 0.000) 2.994 0.998 ( -7.413 -3.404 0.000) 8.157 1.106 ( -7.187 -3.996 0.000) 8.223 1.198 ( -4.721 5.027 0.000) 6.897 1.234 ( 6.158 9.239 0.000) 11.103 1.248 ( 0.090 1.771 0.000) 1.773 1.268 ( -5.600 0.169 0.000) 5.603 1.443 ( 8.961 5.930 0.000) 10.745 1.450 ( 6.941 3.192 0.000) 7.640 1.543 ( 9.487 -0.113 0.000) 9.487 1.550 ( -0.924 0.080 0.000) 0.927 1.599 ( -0.823 0.867 0.000) 1.196 1.649 ( -4.402 4.541 0.000) 6.324 1.840 ( 0.442 -6.841 0.000) 6.855 1.982 ( -10.922 0.709 0.000) 10.945 2.090 ( 5.944 -7.739 0.000) 9.758 2.133 ( -3.066 -7.946 0.000) 8.517 2.242 ( 0.366 5.889 0.000) 5.900 2.283 ( -8.411 -1.775 0.000) 8.596 2.355 ( 1.396 5.462 0.000) 5.638 2.473 ( -5.039 1.792 0.000) 5.348 2.492 ( 3.291 4.854 0.000) 5.864 2.504 ( 3.400 4.193 0.000) 5.399 2.541 ( 4.370 5.556 0.000) 7.069 2.557 ( 6.973 -2.224 0.000) 7.319 2.716 ( -1.076 6.440 0.000) 6.529 2.778 ( -0.620 -3.098 0.000) 3.160 2.855 ( 3.949 0.045 0.000) 3.949 2.882 ( -0.073 1.919 0.000) 1.920 2.976 ( 3.595 0.722 0.000) 3.667 3.036 ( 1.942 -2.586 0.000) 3.234 3.061 ( 6.233 2.776 0.000) 6.823 3.099 ( 2.348 1.501 0.000) 2.787 3.131 ( 1.529 2.040 0.000) 2.549 3.164 ( -0.463 0.511 0.000) 0.689 3.195 ( -1.480 0.521 0.000) 1.569 3.356 ( -8.032 1.183 0.000) 8.119 3.484 ( -9.278 -5.766 0.000) 10.924 3.576 ( -7.753 -3.861 0.000) 8.661 3.735 ( 0.886 1.987 0.000) 2.176 3.753 ( 0.275 2.183 0.000) 2.201 3.901 ( 1.475 -3.491 0.000) 3.790 3.908 ( 1.434 -2.535 0.000) 2.913 5.724 ( 7.597 20.257 0.000) 21.635 5.827 ( 7.809 18.406 0.000) 19.994 5.968 ( 26.801 1.713 0.000) 26.856 6.009 ( 25.388 5.514 0.000) 25.980 6.367 ( 31.206 -0.880 0.000) 31.218 7.142 ( -13.780 -4.972 0.000) 14.650 7.316 ( -22.100 -1.389 0.000) 22.144 7.424 ( -12.654 -6.657 0.000) 14.299 7.647 ( -1.411 -0.959 0.000) 1.706 7.658 ( -8.850 2.520 0.000) 9.201 8.105 ( 3.418 -13.304 0.000) 13.736 8.294 ( -6.296 -13.161 0.000) 14.590 ======================= Grid point 10 (8/48) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -6.236 -8.683 0.000) 10.691 0.641 ( 6.236 -8.683 0.000) 10.691 0.842 ( -1.723 -7.206 0.000) 7.409 0.842 ( 1.723 -7.206 0.000) 7.409 0.888 ( -0.480 -2.245 0.000) 2.296 0.888 ( 0.480 -2.245 0.000) 2.296 0.939 ( -3.836 -0.930 0.000) 3.947 0.939 ( 3.836 -0.930 0.000) 3.947 1.174 ( -2.264 3.653 0.000) 4.298 1.174 ( 2.264 3.653 0.000) 4.298 1.283 ( -1.456 7.019 0.000) 7.168 1.283 ( 1.456 7.019 0.000) 7.168 1.487 ( -6.295 8.312 0.000) 10.427 1.487 ( 6.295 8.312 0.000) 10.427 1.554 ( -0.975 -3.050 0.000) 3.202 1.554 ( 0.975 -3.050 0.000) 3.202 1.723 ( -12.852 1.532 0.000) 12.943 1.723 ( 12.852 1.532 0.000) 12.943 1.896 ( -6.642 -3.634 0.000) 7.571 1.896 ( 6.642 -3.634 0.000) 7.571 2.037 ( -4.914 -5.174 0.000) 7.135 2.037 ( 4.914 -5.174 0.000) 7.135 2.233 ( -2.863 -2.133 0.000) 3.570 2.233 ( 2.863 -2.133 0.000) 3.570 2.381 ( -2.556 6.615 0.000) 7.092 2.381 ( 2.556 6.615 0.000) 7.092 2.543 ( -0.773 4.817 0.000) 4.879 2.543 ( 0.773 4.817 0.000) 4.879 2.628 ( -2.676 3.017 0.000) 4.032 2.628 ( 2.676 3.017 0.000) 4.032 2.725 ( -3.718 -0.744 0.000) 3.791 2.725 ( 3.718 -0.744 0.000) 3.791 2.880 ( -0.028 2.074 0.000) 2.074 2.880 ( 0.028 2.074 0.000) 2.074 3.055 ( -1.124 -2.507 0.000) 2.748 3.055 ( 1.124 -2.507 0.000) 2.748 3.149 ( -1.665 0.991 0.000) 1.938 3.149 ( 1.665 0.991 0.000) 1.938 3.157 ( -0.263 0.706 0.000) 0.753 3.157 ( 0.263 0.706 0.000) 0.753 3.199 ( -5.938 1.972 0.000) 6.257 3.199 ( 5.938 1.972 0.000) 6.257 3.424 ( -4.415 -3.874 0.000) 5.874 3.424 ( 4.415 -3.874 0.000) 5.874 3.752 ( -0.495 1.948 0.000) 2.010 3.752 ( 0.495 1.948 0.000) 2.010 3.920 ( -0.225 -3.028 0.000) 3.037 3.920 ( 0.225 -3.028 0.000) 3.037 5.822 ( -2.673 25.199 0.000) 25.340 5.822 ( 2.673 25.199 0.000) 25.340 6.577 ( -26.339 0.946 0.000) 26.356 6.577 ( 26.339 0.946 0.000) 26.356 6.708 ( -32.039 -1.877 0.000) 32.093 6.708 ( 32.039 -1.877 0.000) 32.093 7.042 ( -20.546 -2.924 0.000) 20.753 7.042 ( 20.546 -2.924 0.000) 20.753 7.619 ( -1.309 -2.423 0.000) 2.754 7.619 ( 1.309 -2.423 0.000) 2.754 8.184 ( -4.140 -14.479 0.000) 15.059 8.184 ( 4.140 -14.479 0.000) 15.059 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.000 10.844 0.000) 10.844 0.588 ( 0.000 13.414 0.000) 13.414 0.659 ( 0.000 -3.975 0.000) 3.975 0.782 ( 0.000 -7.043 0.000) 7.043 0.891 ( 0.000 0.318 0.000) 0.318 0.967 ( 0.000 -7.210 0.000) 7.210 1.022 ( 0.000 -1.530 0.000) 1.530 1.031 ( 0.000 -2.897 0.000) 2.897 1.043 ( 0.000 22.469 0.000) 22.469 1.348 ( 0.000 -0.000 0.000) 0.000 1.383 ( 0.000 -2.974 0.000) 2.974 1.391 ( 0.000 -4.576 0.000) 4.576 1.391 ( 0.000 -1.308 0.000) 1.308 1.410 ( 0.000 -13.101 0.000) 13.101 1.549 ( 0.000 -0.531 0.000) 0.531 1.550 ( 0.000 -0.380 0.000) 0.380 1.614 ( 0.000 6.805 0.000) 6.805 1.670 ( 0.000 1.147 0.000) 1.147 1.986 ( 0.000 9.800 0.000) 9.800 2.104 ( 0.000 -2.443 0.000) 2.443 2.109 ( 0.000 -3.086 0.000) 3.086 2.162 ( 0.000 -8.192 0.000) 8.192 2.251 ( 0.000 1.048 0.000) 1.048 2.273 ( 0.000 -1.362 0.000) 1.362 2.364 ( 0.000 4.884 0.000) 4.884 2.379 ( 0.000 2.134 0.000) 2.134 2.474 ( 0.000 6.849 0.000) 6.849 2.490 ( 0.000 4.010 0.000) 4.010 2.539 ( 0.000 4.668 0.000) 4.668 2.565 ( 0.000 -3.880 0.000) 3.880 2.625 ( 0.000 -7.274 0.000) 7.274 2.633 ( 0.000 -3.951 0.000) 3.951 2.871 ( 0.000 3.720 0.000) 3.720 2.907 ( 0.000 0.407 0.000) 0.407 2.912 ( 0.000 0.362 0.000) 0.362 2.917 ( 0.000 -0.807 0.000) 0.807 3.094 ( 0.000 1.338 0.000) 1.338 3.109 ( 0.000 -0.165 0.000) 0.165 3.112 ( 0.000 1.068 0.000) 1.068 3.118 ( 0.000 0.144 0.000) 0.144 3.419 ( 0.000 13.128 0.000) 13.128 3.644 ( 0.000 -7.628 0.000) 7.628 3.674 ( 0.000 3.534 0.000) 3.534 3.726 ( 0.000 2.650 0.000) 2.650 3.744 ( 0.000 -2.796 0.000) 2.796 3.749 ( 0.000 -0.432 0.000) 0.432 3.751 ( 0.000 -1.294 0.000) 1.294 3.817 ( 0.000 -8.359 0.000) 8.359 5.120 ( 0.000 1.954 0.000) 1.954 5.157 ( 0.000 -1.910 0.000) 1.910 5.187 ( 0.000 1.038 0.000) 1.038 5.205 ( 0.000 -0.853 0.000) 0.853 6.531 ( 0.000 37.458 0.000) 37.458 7.200 ( 0.000 -30.833 0.000) 30.833 7.461 ( 0.000 13.264 0.000) 13.264 7.696 ( 0.000 -10.800 0.000) 10.800 7.768 ( 0.000 1.715 0.000) 1.715 7.828 ( 0.000 -5.539 0.000) 5.539 8.283 ( 0.000 3.819 0.000) 3.819 8.380 ( 0.000 -6.447 0.000) 6.447 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 1.118 7.675 0.000) 7.756 0.629 ( 1.828 11.009 0.000) 11.160 0.663 ( 0.265 -4.801 0.000) 4.808 0.795 ( -0.586 -6.709 0.000) 6.735 0.854 ( -2.158 1.156 0.000) 2.448 0.951 ( -1.030 -8.657 0.000) 8.718 1.017 ( -0.831 1.334 0.000) 1.571 1.054 ( 1.363 -3.044 0.000) 3.335 1.199 ( 11.771 13.412 0.000) 17.845 1.320 ( -1.796 -1.352 0.000) 2.248 1.327 ( -1.883 1.093 0.000) 2.177 1.368 ( 0.561 0.946 0.000) 1.100 1.382 ( -1.571 -3.139 0.000) 3.510 1.392 ( -2.585 -0.384 0.000) 2.614 1.546 ( 0.640 1.744 0.000) 1.858 1.557 ( -3.063 2.838 0.000) 4.176 1.622 ( -3.462 -1.470 0.000) 3.762 1.661 ( 8.213 -8.227 0.000) 11.625 1.899 ( -5.873 8.150 0.000) 10.045 2.008 ( -6.001 3.710 0.000) 7.055 2.078 ( -5.911 -9.358 0.000) 11.069 2.106 ( -3.335 -5.486 0.000) 6.420 2.327 ( 5.150 1.536 0.000) 5.374 2.344 ( -2.611 3.379 0.000) 4.270 2.358 ( 6.275 -1.753 0.000) 6.515 2.367 ( -1.444 1.145 0.000) 1.843 2.509 ( 2.121 4.977 0.000) 5.410 2.534 ( 3.726 5.718 0.000) 6.825 2.553 ( 2.100 3.144 0.000) 3.781 2.591 ( -1.383 0.257 0.000) 1.406 2.634 ( 4.852 -4.953 0.000) 6.933 2.678 ( 2.948 -5.441 0.000) 6.188 2.880 ( 1.318 4.924 0.000) 5.097 2.909 ( 0.306 1.184 0.000) 1.223 2.933 ( 2.036 -0.788 0.000) 2.183 2.938 ( 1.702 -2.064 0.000) 2.675 3.105 ( 1.176 2.444 0.000) 2.713 3.125 ( 0.240 3.082 0.000) 3.091 3.132 ( 1.470 1.111 0.000) 1.843 3.142 ( 1.647 -1.333 0.000) 2.119 3.297 ( -6.279 10.082 0.000) 11.877 3.533 ( -9.634 -12.368 0.000) 15.677 3.570 ( -7.198 3.393 0.000) 7.957 3.644 ( -6.117 -4.008 0.000) 7.313 3.757 ( 1.101 1.782 0.000) 2.094 3.779 ( 1.407 1.727 0.000) 2.228 3.801 ( 1.077 -2.774 0.000) 2.976 3.818 ( 2.487 -2.209 0.000) 3.327 5.403 ( 19.508 0.422 0.000) 19.512 5.410 ( 18.607 -0.265 0.000) 18.609 5.513 ( 29.680 4.770 0.000) 30.061 5.604 ( 32.909 -5.185 0.000) 33.315 6.525 ( -0.557 37.384 0.000) 37.388 7.189 ( -1.277 -30.315 0.000) 30.342 7.369 ( -7.853 12.155 0.000) 14.471 7.589 ( -10.122 -9.698 0.000) 14.018 7.747 ( -2.000 3.091 0.000) 3.682 7.837 ( 0.604 -7.360 0.000) 7.385 8.093 ( -15.398 6.803 0.000) 16.834 8.248 ( -11.115 -9.908 0.000) 14.890 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( -1.029 3.890 0.000) 4.024 0.616 ( -2.777 1.855 0.000) 3.340 0.663 ( -0.581 -8.505 0.000) 8.525 0.716 ( -5.941 -8.221 0.000) 10.143 0.839 ( 1.185 2.504 0.000) 2.770 0.916 ( -1.390 -4.896 0.000) 5.090 0.967 ( -3.573 3.208 0.000) 4.801 1.029 ( -4.668 -3.497 0.000) 5.833 1.284 ( -1.501 4.384 0.000) 4.634 1.292 ( -1.318 3.388 0.000) 3.635 1.335 ( -0.519 1.843 0.000) 1.914 1.342 ( 1.050 0.012 0.000) 1.050 1.448 ( 9.292 1.535 0.000) 9.418 1.504 ( 6.326 -3.152 0.000) 7.068 1.510 ( -0.796 1.309 0.000) 1.532 1.633 ( 4.545 -8.425 0.000) 9.573 1.650 ( 8.189 13.364 0.000) 15.673 1.739 ( 0.469 10.692 0.000) 10.702 1.849 ( -8.886 7.541 0.000) 11.654 1.902 ( 3.554 -11.714 0.000) 12.241 1.956 ( -0.539 -10.738 0.000) 10.752 1.963 ( -9.386 -3.604 0.000) 10.054 2.254 ( -7.135 0.153 0.000) 7.137 2.278 ( -5.850 -1.502 0.000) 6.040 2.439 ( 4.779 3.709 0.000) 6.049 2.500 ( 6.401 -2.899 0.000) 7.027 2.546 ( -1.005 4.178 0.000) 4.297 2.570 ( 3.108 1.930 0.000) 3.658 2.606 ( 2.711 6.113 0.000) 6.688 2.646 ( 3.141 4.509 0.000) 5.495 2.714 ( 1.958 -4.851 0.000) 5.231 2.716 ( 0.431 -3.487 0.000) 3.514 2.919 ( 0.617 2.516 0.000) 2.590 2.936 ( 2.910 5.444 0.000) 6.173 2.978 ( 1.784 -3.429 0.000) 3.865 2.988 ( 2.250 -0.514 0.000) 2.308 3.120 ( 0.597 3.923 0.000) 3.969 3.133 ( 1.390 1.877 0.000) 2.336 3.161 ( 0.304 -0.931 0.000) 0.979 3.166 ( 1.185 0.001 0.000) 1.185 3.221 ( -1.093 3.751 0.000) 3.906 3.347 ( -6.003 -8.294 0.000) 10.238 3.404 ( -7.903 3.958 0.000) 8.839 3.491 ( -7.781 -4.975 0.000) 9.236 3.778 ( 1.054 2.658 0.000) 2.860 3.799 ( 0.435 2.714 0.000) 2.749 3.834 ( 1.466 -3.363 0.000) 3.669 3.853 ( 0.863 -3.050 0.000) 3.169 5.945 ( 29.757 1.415 0.000) 29.790 5.966 ( 31.041 -0.894 0.000) 31.054 6.099 ( 21.145 16.661 0.000) 26.921 6.309 ( 30.525 -6.365 0.000) 31.181 6.502 ( -1.762 35.926 0.000) 35.970 7.120 ( -6.185 -26.640 0.000) 27.348 7.131 ( -16.045 4.680 0.000) 16.714 7.251 ( -21.690 -5.736 0.000) 22.436 7.685 ( -3.494 5.203 0.000) 6.268 7.754 ( -12.768 8.580 0.000) 15.383 7.843 ( -0.053 -12.081 0.000) 12.081 7.996 ( -10.209 -16.539 0.000) 19.436 ======================= Grid point 17 (12/48) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( -2.662 -0.136 0.000) 2.666 0.543 ( 2.662 -0.136 0.000) 2.666 0.644 ( -0.069 -9.838 0.000) 9.838 0.644 ( 0.069 -9.838 0.000) 9.838 0.897 ( -3.416 1.152 0.000) 3.605 0.897 ( 3.416 1.152 0.000) 3.605 0.921 ( -2.757 -1.226 0.000) 3.018 0.921 ( 2.757 -1.226 0.000) 3.018 1.265 ( -0.355 5.703 0.000) 5.715 1.265 ( 0.355 5.703 0.000) 5.715 1.358 ( -0.668 -2.308 0.000) 2.402 1.358 ( 0.668 -2.308 0.000) 2.402 1.547 ( -2.833 6.559 0.000) 7.145 1.547 ( 2.833 6.559 0.000) 7.145 1.647 ( -7.797 4.190 0.000) 8.851 1.647 ( 7.797 4.190 0.000) 8.851 1.718 ( -7.028 -2.086 0.000) 7.331 1.718 ( 7.028 -2.086 0.000) 7.331 1.787 ( -2.894 -6.310 0.000) 6.942 1.787 ( 2.894 -6.310 0.000) 6.942 2.017 ( -13.927 3.785 0.000) 14.432 2.017 ( 13.927 3.785 0.000) 14.432 2.133 ( -8.442 -7.034 0.000) 10.989 2.133 ( 8.442 -7.034 0.000) 10.989 2.514 ( -2.224 6.195 0.000) 6.582 2.514 ( 2.224 6.195 0.000) 6.582 2.598 ( -1.642 -1.995 0.000) 2.584 2.598 ( 1.642 -1.995 0.000) 2.584 2.657 ( -1.992 3.584 0.000) 4.100 2.657 ( 1.992 3.584 0.000) 4.100 2.723 ( -0.599 -1.768 0.000) 1.867 2.723 ( 0.599 -1.768 0.000) 1.867 2.940 ( -1.357 4.420 0.000) 4.624 2.940 ( 1.357 4.420 0.000) 4.624 3.010 ( -0.828 -2.703 0.000) 2.827 3.010 ( 0.828 -2.703 0.000) 2.827 3.157 ( -0.436 0.162 0.000) 0.465 3.157 ( 0.436 0.162 0.000) 0.465 3.161 ( -0.341 -0.072 0.000) 0.349 3.161 ( 0.341 -0.072 0.000) 0.349 3.258 ( -4.681 3.854 0.000) 6.063 3.258 ( 4.681 3.854 0.000) 6.063 3.339 ( -5.217 -4.729 0.000) 7.041 3.339 ( 5.217 -4.729 0.000) 7.041 3.797 ( -0.572 2.838 0.000) 2.895 3.797 ( 0.572 2.838 0.000) 2.895 3.857 ( -0.513 -3.449 0.000) 3.487 3.857 ( 0.513 -3.449 0.000) 3.487 6.383 ( -5.434 30.330 0.000) 30.813 6.383 ( 5.434 30.330 0.000) 30.813 6.601 ( -25.943 1.315 0.000) 25.976 6.601 ( 25.943 1.315 0.000) 25.976 6.670 ( -28.540 -1.342 0.000) 28.571 6.670 ( 28.540 -1.342 0.000) 28.571 6.881 ( -14.307 -16.164 0.000) 21.586 6.881 ( 14.307 -16.164 0.000) 21.586 7.633 ( -0.152 5.862 0.000) 5.864 7.633 ( 0.152 5.862 0.000) 5.864 7.860 ( -2.682 -17.331 0.000) 17.537 7.860 ( 2.682 -17.331 0.000) 17.537 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( 0.000 0.000 12.109) 12.109 0.294 ( 0.000 0.000 14.223) 14.223 0.535 ( 0.000 0.000 25.247) 25.247 0.731 ( 0.000 0.000 7.222) 7.222 0.934 ( 0.000 0.000 2.265) 2.265 0.949 ( 0.000 0.000 -0.646) 0.646 1.011 ( 0.000 0.000 1.738) 1.738 1.153 ( 0.000 0.000 -2.465) 2.465 1.155 ( 0.000 0.000 -8.853) 8.853 1.335 ( 0.000 0.000 -0.956) 0.956 1.359 ( 0.000 0.000 -6.275) 6.275 1.363 ( 0.000 0.000 -7.486) 7.486 1.393 ( 0.000 0.000 -5.696) 5.696 1.490 ( 0.000 0.000 -2.812) 2.812 1.495 ( 0.000 0.000 -7.626) 7.626 1.510 ( 0.000 0.000 -0.295) 0.295 1.559 ( 0.000 0.000 -1.754) 1.754 1.604 ( 0.000 0.000 2.243) 2.243 2.029 ( 0.000 0.000 10.671) 10.671 2.137 ( 0.000 0.000 2.203) 2.203 2.145 ( 0.000 0.000 -8.821) 8.821 2.194 ( 0.000 0.000 -5.315) 5.315 2.223 ( 0.000 0.000 -0.422) 0.422 2.239 ( 0.000 0.000 2.034) 2.034 2.251 ( 0.000 0.000 3.008) 3.008 2.324 ( 0.000 0.000 3.524) 3.524 2.344 ( 0.000 0.000 -1.762) 1.762 2.374 ( 0.000 0.000 6.861) 6.861 2.471 ( 0.000 0.000 2.048) 2.048 2.611 ( 0.000 0.000 -6.616) 6.616 2.648 ( 0.000 0.000 -2.399) 2.399 2.731 ( 0.000 0.000 0.551) 0.551 2.760 ( 0.000 0.000 1.619) 1.619 2.838 ( 0.000 0.000 -1.227) 1.227 2.871 ( 0.000 0.000 -0.182) 0.182 2.957 ( 0.000 0.000 2.701) 2.701 2.977 ( 0.000 0.000 2.718) 2.718 3.040 ( 0.000 0.000 -1.045) 1.045 3.158 ( 0.000 0.000 1.867) 1.867 3.173 ( 0.000 0.000 6.440) 6.440 3.272 ( 0.000 0.000 3.086) 3.086 3.578 ( 0.000 0.000 -2.928) 2.928 3.687 ( 0.000 0.000 1.057) 1.057 3.729 ( 0.000 0.000 0.617) 0.617 3.796 ( 0.000 0.000 -2.837) 2.837 3.812 ( 0.000 0.000 2.377) 2.377 3.872 ( 0.000 0.000 -0.225) 0.225 3.897 ( 0.000 0.000 -13.092) 13.092 5.176 ( 0.000 0.000 11.086) 11.086 5.235 ( 0.000 0.000 16.152) 16.152 5.510 ( 0.000 0.000 25.557) 25.557 5.670 ( 0.000 0.000 4.259) 4.259 5.677 ( 0.000 0.000 0.839) 0.839 6.819 ( 0.000 0.000 2.971) 2.971 7.648 ( 0.000 0.000 -10.046) 10.046 7.702 ( 0.000 0.000 -4.427) 4.427 7.912 ( 0.000 0.000 2.158) 2.158 7.991 ( 0.000 0.000 -7.320) 7.320 8.298 ( 0.000 0.000 0.009) 0.009 8.498 ( 0.000 0.000 -6.200) 6.200 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 11.888 0.000 5.263) 13.001 0.430 ( 9.455 0.000 8.324) 12.597 0.759 ( 2.478 0.000 5.975) 6.468 0.787 ( 16.688 0.000 10.414) 19.671 0.912 ( -1.441 0.000 -0.672) 1.590 0.953 ( 0.275 0.000 -0.122) 0.301 1.047 ( -2.801 0.000 3.237) 4.281 1.127 ( -4.863 0.000 -10.428) 11.506 1.147 ( 9.831 0.000 0.879) 9.871 1.220 ( -7.604 0.000 -4.070) 8.624 1.360 ( -2.437 0.000 -0.034) 2.437 1.369 ( 2.173 0.000 -3.645) 4.243 1.412 ( -4.391 0.000 -1.573) 4.664 1.429 ( -0.316 0.000 -5.773) 5.782 1.459 ( -3.254 0.000 2.444) 4.069 1.470 ( -5.131 0.000 3.823) 6.399 1.582 ( 2.465 0.000 -4.017) 4.713 1.608 ( 2.096 0.000 -2.870) 3.554 1.981 ( -8.931 0.000 -0.993) 8.986 2.109 ( -3.684 0.000 -2.113) 4.247 2.143 ( -2.271 0.000 -2.539) 3.406 2.148 ( 3.653 0.000 1.265) 3.866 2.222 ( -1.292 0.000 -0.422) 1.359 2.231 ( 1.702 0.000 -2.538) 3.056 2.282 ( 1.520 0.000 0.976) 1.806 2.377 ( 2.500 0.000 -1.466) 2.898 2.381 ( 4.718 0.000 3.052) 5.619 2.433 ( 2.317 0.000 3.777) 4.430 2.473 ( 1.323 0.000 1.478) 1.984 2.590 ( -2.069 0.000 -2.888) 3.552 2.606 ( -2.987 0.000 -4.245) 5.190 2.694 ( -1.719 0.000 -4.995) 5.283 2.808 ( 3.808 0.000 0.428) 3.832 2.877 ( 1.590 0.000 2.784) 3.206 2.896 ( 3.916 0.000 1.225) 4.103 2.914 ( -0.871 0.000 -0.438) 0.975 3.050 ( 3.450 0.000 3.198) 4.704 3.083 ( 1.654 0.000 -2.596) 3.078 3.119 ( -0.236 0.000 4.636) 4.642 3.173 ( 0.005 0.000 5.556) 5.556 3.295 ( -0.198 0.000 5.504) 5.507 3.503 ( -5.847 0.000 -1.517) 6.041 3.696 ( 0.874 0.000 0.935) 1.280 3.724 ( 0.252 0.000 1.006) 1.037 3.746 ( -4.557 0.000 -2.176) 5.050 3.779 ( -9.503 0.000 -5.476) 10.968 3.893 ( 4.595 0.000 1.906) 4.975 3.947 ( 3.747 0.000 2.092) 4.291 5.194 ( 6.467 0.000 -1.565) 6.653 5.228 ( 10.709 0.000 -4.427) 11.588 5.566 ( 2.643 0.000 5.498) 6.100 5.662 ( -0.292 0.000 -0.997) 1.039 6.041 ( 28.453 0.000 24.116) 37.298 7.192 ( 13.232 0.000 -15.433) 20.329 7.352 ( -19.013 0.000 -17.791) 26.038 7.600 ( -13.392 0.000 2.036) 13.546 7.796 ( 0.375 0.000 3.497) 3.517 8.138 ( 0.390 0.000 6.682) 6.693 8.189 ( -2.460 0.000 3.798) 4.525 8.479 ( -2.692 0.000 -5.333) 5.974 ======================= Grid point 37 (15/48) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 7.306 0.000 3.991) 8.325 0.652 ( 10.185 0.000 -1.123) 10.246 0.819 ( 1.994 0.000 2.081) 2.883 0.884 ( -2.086 0.000 -3.366) 3.961 0.894 ( 0.641 0.000 0.875) 1.084 0.963 ( -6.013 0.000 -5.276) 8.000 1.020 ( 2.799 0.000 1.574) 3.212 1.062 ( -5.991 0.000 -1.610) 6.204 1.109 ( -0.914 0.000 -1.671) 1.904 1.254 ( -4.661 0.000 5.926) 7.539 1.296 ( -7.216 0.000 1.560) 7.383 1.348 ( -3.678 0.000 3.615) 5.157 1.378 ( 0.230 0.000 0.901) 0.930 1.423 ( 10.469 0.000 1.586) 10.588 1.447 ( 2.264 0.000 0.239) 2.277 1.518 ( 11.437 0.000 -3.831) 12.061 1.611 ( -0.718 0.000 -2.039) 2.162 1.649 ( 0.228 0.000 0.674) 0.711 1.851 ( 1.957 0.000 -2.248) 2.980 1.946 ( -10.084 0.000 -2.427) 10.372 2.083 ( -6.457 0.000 -10.553) 12.372 2.135 ( 1.055 0.000 -0.423) 1.137 2.264 ( -1.756 0.000 -0.027) 1.756 2.319 ( 4.467 0.000 9.398) 10.405 2.358 ( 5.885 0.000 -6.234) 8.573 2.368 ( -6.986 0.000 3.127) 7.654 2.416 ( 1.749 0.000 -3.829) 4.209 2.468 ( 2.279 0.000 -1.904) 2.970 2.521 ( -1.503 0.000 2.875) 3.244 2.543 ( 4.418 0.000 -3.389) 5.568 2.571 ( -1.314 0.000 -4.900) 5.073 2.689 ( -0.330 0.000 -9.269) 9.275 2.847 ( 0.957 0.000 0.089) 0.961 2.875 ( -0.946 0.000 0.984) 1.365 2.969 ( 2.518 0.000 -3.246) 4.108 3.005 ( 6.504 0.000 1.264) 6.626 3.070 ( -2.426 0.000 -6.419) 6.862 3.107 ( 1.936 0.000 2.735) 3.351 3.162 ( 3.478 0.000 4.402) 5.610 3.186 ( 1.190 0.000 5.497) 5.624 3.272 ( -1.236 0.000 6.895) 7.005 3.381 ( -5.059 0.000 3.087) 5.926 3.570 ( -8.114 0.000 2.590) 8.518 3.620 ( -6.768 0.000 0.226) 6.772 3.719 ( 1.198 0.000 0.673) 1.374 3.738 ( 0.604 0.000 0.994) 1.163 3.968 ( 2.436 0.000 3.386) 4.171 3.996 ( 1.060 0.000 5.935) 6.028 5.424 ( 10.484 0.000 -8.906) 13.756 5.601 ( -0.858 0.000 -0.307) 0.911 5.682 ( 28.560 0.000 -24.721) 37.773 5.748 ( 13.230 0.000 -9.505) 16.290 6.616 ( 10.814 0.000 3.907) 11.498 6.947 ( -6.337 0.000 -5.809) 8.596 6.971 ( -25.058 0.000 -30.654) 39.593 7.646 ( 9.628 0.000 11.049) 14.656 7.687 ( -10.738 0.000 11.838) 15.983 7.998 ( -7.570 0.000 13.003) 15.046 8.261 ( 3.771 0.000 2.037) 4.286 8.406 ( -3.556 0.000 -1.605) 3.901 ======================= Grid point 38 (16/48) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -7.214 0.000 -0.063) 7.215 0.761 ( 7.214 0.000 -0.063) 7.215 0.796 ( -3.529 0.000 -3.866) 5.234 0.796 ( 3.529 0.000 -3.866) 5.234 0.966 ( -4.042 0.000 2.270) 4.636 0.966 ( 4.042 0.000 2.270) 4.636 0.973 ( -5.018 0.000 -1.778) 5.324 0.973 ( 5.018 0.000 -1.778) 5.324 1.155 ( -5.521 0.000 -2.144) 5.923 1.155 ( 5.521 0.000 -2.144) 5.923 1.228 ( -3.615 0.000 7.032) 7.907 1.228 ( 3.615 0.000 7.032) 7.907 1.414 ( -3.206 0.000 2.097) 3.831 1.414 ( 3.206 0.000 2.097) 3.831 1.593 ( -0.767 0.000 -1.332) 1.537 1.593 ( 0.767 0.000 -1.332) 1.537 1.697 ( -12.828 0.000 -0.535) 12.839 1.697 ( 12.828 0.000 -0.535) 12.839 1.861 ( -10.384 0.000 -6.115) 12.051 1.861 ( 10.384 0.000 -6.115) 12.051 2.082 ( -12.788 0.000 0.015) 12.788 2.082 ( 12.788 0.000 0.015) 12.788 2.191 ( -3.766 0.000 -0.674) 3.826 2.191 ( 3.766 0.000 -0.674) 3.826 2.447 ( -0.896 0.000 -3.853) 3.956 2.447 ( 0.896 0.000 -3.853) 3.956 2.455 ( -4.658 0.000 7.868) 9.143 2.455 ( 4.658 0.000 7.868) 9.143 2.517 ( -2.947 0.000 -6.585) 7.214 2.517 ( 2.947 0.000 -6.585) 7.214 2.647 ( -3.806 0.000 -7.912) 8.780 2.647 ( 3.806 0.000 -7.912) 8.780 2.861 ( -0.449 0.000 0.438) 0.627 2.861 ( 0.449 0.000 0.438) 0.627 3.015 ( -2.255 0.000 -7.084) 7.434 3.015 ( 2.255 0.000 -7.084) 7.434 3.111 ( -2.540 0.000 1.151) 2.788 3.111 ( 2.540 0.000 1.151) 2.788 3.208 ( -0.250 0.000 3.712) 3.721 3.208 ( 0.250 0.000 3.712) 3.721 3.288 ( -3.426 0.000 7.468) 8.216 3.288 ( 3.426 0.000 7.468) 8.216 3.502 ( -2.513 0.000 3.787) 4.545 3.502 ( 2.513 0.000 3.787) 4.545 3.740 ( -0.530 0.000 0.684) 0.865 3.740 ( 0.530 0.000 0.684) 0.865 4.000 ( -0.622 0.000 5.130) 5.167 4.000 ( 0.622 0.000 5.130) 5.167 5.554 ( -3.342 0.000 -1.838) 3.815 5.554 ( 3.342 0.000 -1.838) 3.815 6.216 ( -26.457 0.000 -25.594) 36.810 6.216 ( 26.457 0.000 -25.594) 36.810 6.346 ( -31.718 0.000 -31.789) 44.906 6.346 ( 31.718 0.000 -31.789) 44.906 7.338 ( -21.505 0.000 18.544) 28.396 7.338 ( 21.505 0.000 18.544) 28.396 7.834 ( -7.976 0.000 12.040) 14.442 7.834 ( 7.976 0.000 12.040) 14.442 8.335 ( -3.242 0.000 0.995) 3.392 8.335 ( 3.242 0.000 0.995) 3.392 ======================= Grid point 42 (17/48) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( 0.000 10.778 5.739) 12.211 0.412 ( 0.000 10.416 8.733) 13.593 0.743 ( 0.000 18.272 16.309) 24.492 0.749 ( 0.000 1.257 6.660) 6.778 0.891 ( 0.000 -3.970 2.458) 4.669 0.914 ( 0.000 -3.308 -1.283) 3.548 0.985 ( 0.000 -4.483 -3.523) 5.702 1.087 ( 0.000 -4.722 -5.020) 6.892 1.122 ( 0.000 -1.645 -1.079) 1.967 1.309 ( 0.000 -5.671 -9.889) 11.400 1.359 ( 0.000 -2.599 -6.706) 7.192 1.364 ( 0.000 0.503 -4.661) 4.688 1.421 ( 0.000 -1.854 -1.577) 2.434 1.452 ( 0.000 3.837 0.079) 3.838 1.518 ( 0.000 3.050 -2.907) 4.214 1.553 ( 0.000 2.490 0.397) 2.521 1.576 ( 0.000 -1.730 2.296) 2.874 1.615 ( 0.000 6.629 -6.417) 9.226 1.949 ( 0.000 -7.117 9.224) 11.651 2.084 ( 0.000 -3.552 -9.863) 10.483 2.161 ( 0.000 -4.728 -1.637) 5.003 2.236 ( 0.000 -5.397 -1.271) 5.545 2.243 ( 0.000 7.451 1.775) 7.659 2.286 ( 0.000 3.047 4.338) 5.301 2.288 ( 0.000 4.568 -5.196) 6.919 2.330 ( 0.000 2.969 1.805) 3.475 2.366 ( 0.000 2.404 0.218) 2.414 2.419 ( 0.000 4.312 5.547) 7.026 2.429 ( 0.000 1.058 1.881) 2.158 2.582 ( 0.000 -2.737 -5.929) 6.530 2.696 ( 0.000 -2.809 0.456) 2.846 2.727 ( 0.000 2.129 -2.383) 3.196 2.784 ( 0.000 -0.372 -0.411) 0.554 2.796 ( 0.000 2.450 -0.060) 2.451 2.939 ( 0.000 6.424 0.815) 6.475 2.987 ( 0.000 1.242 4.512) 4.680 3.063 ( 0.000 1.957 -0.610) 2.049 3.064 ( 0.000 6.231 -0.431) 6.246 3.159 ( 0.000 0.187 1.994) 2.003 3.163 ( 0.000 -1.163 6.376) 6.481 3.259 ( 0.000 -0.637 2.009) 2.107 3.586 ( 0.000 0.996 -3.162) 3.316 3.692 ( 0.000 0.323 0.237) 0.401 3.715 ( 0.000 -2.323 -0.621) 2.404 3.778 ( 0.000 -1.798 -1.970) 2.667 3.789 ( 0.000 -2.216 0.811) 2.359 3.822 ( 0.000 -2.773 2.184) 3.530 3.848 ( 0.000 -4.367 -9.517) 10.471 5.242 ( 0.000 3.448 12.675) 13.136 5.243 ( 0.000 0.773 15.835) 15.854 5.521 ( 0.000 0.415 27.606) 27.609 5.607 ( 0.000 -4.182 22.844) 23.224 5.916 ( 0.000 25.140 -0.502) 25.145 6.978 ( 0.000 12.709 -13.206) 18.328 7.651 ( 0.000 0.339 -10.159) 10.165 7.657 ( 0.000 -4.223 -0.202) 4.228 7.866 ( 0.000 -5.166 2.055) 5.559 7.969 ( 0.000 -11.336 -3.780) 11.950 8.138 ( 0.000 -4.836 -6.007) 7.712 8.428 ( 0.000 -6.868 -7.419) 10.110 ======================= Grid point 43 (18/48) ======================= q-point: ( 0.17 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 7.548 6.014 3.136) 10.148 0.507 ( 6.118 7.104 8.177) 12.440 0.749 ( 0.815 -0.294 5.347) 5.417 0.849 ( 1.525 1.192 -0.046) 1.936 0.895 ( 1.430 -2.351 -0.368) 2.776 0.932 ( 1.191 -0.480 0.693) 1.460 1.004 ( 1.103 -4.858 -3.825) 6.281 1.091 ( 3.876 3.103 2.474) 5.547 1.190 ( 4.035 -2.147 0.539) 4.602 1.249 ( -3.604 1.625 -2.785) 4.836 1.296 ( -4.382 -1.795 -4.711) 6.680 1.334 ( -1.221 -1.121 -3.407) 3.789 1.381 ( -2.426 -2.703 1.044) 3.779 1.423 ( -2.435 0.121 -0.346) 2.462 1.503 ( -2.593 4.131 -1.866) 5.222 1.532 ( 0.140 -2.257 -3.314) 4.012 1.555 ( 0.102 1.672 -0.955) 1.929 1.660 ( 1.299 7.662 0.017) 7.771 1.926 ( -6.509 -5.281 -0.701) 8.411 2.074 ( -4.069 -6.268 -6.000) 9.584 2.095 ( 3.783 -4.681 4.640) 7.599 2.192 ( -5.564 1.986 -3.016) 6.633 2.249 ( 0.687 6.529 -0.680) 6.600 2.295 ( 1.639 3.815 -1.126) 4.302 2.315 ( 0.737 3.102 0.720) 3.269 2.356 ( 3.820 -1.454 1.620) 4.397 2.399 ( 3.336 0.842 -1.167) 3.633 2.449 ( 1.997 -0.099 0.220) 2.011 2.485 ( 2.114 4.709 2.493) 5.733 2.582 ( -2.076 -1.541 -4.373) 5.080 2.653 ( -0.076 -2.772 -4.393) 5.195 2.702 ( -2.527 6.744 -3.046) 7.819 2.803 ( 3.800 -2.087 2.358) 4.935 2.835 ( 1.416 0.823 -0.994) 1.916 2.972 ( 1.790 5.352 0.240) 5.649 2.991 ( -1.106 4.529 1.659) 4.949 3.031 ( 2.381 0.514 2.728) 3.657 3.116 ( 1.135 1.739 1.013) 2.311 3.143 ( 0.897 2.335 3.010) 3.914 3.167 ( 0.286 -0.550 5.217) 5.254 3.282 ( 0.124 -1.052 4.850) 4.965 3.506 ( -6.007 0.695 -1.865) 6.328 3.670 ( -4.346 -4.494 -1.899) 6.534 3.688 ( -3.617 -3.743 -1.841) 5.521 3.746 ( -1.883 -0.049 -0.958) 2.113 3.766 ( -1.589 0.522 -0.348) 1.708 3.869 ( 4.103 -2.530 1.504) 5.050 3.887 ( 3.529 -3.918 2.212) 5.718 5.217 ( 6.858 1.079 -0.993) 7.013 5.251 ( 8.613 1.229 -3.263) 9.292 5.742 ( 10.809 14.025 13.405) 22.209 5.907 ( -0.181 25.180 -0.317) 25.182 6.040 ( 28.748 -0.207 24.802) 37.969 7.092 ( 3.292 -3.943 -12.060) 13.108 7.403 ( -15.191 1.273 -17.973) 23.567 7.581 ( -9.920 -0.156 -2.470) 10.224 7.794 ( -2.246 -4.518 5.427) 7.410 8.022 ( -0.222 -14.346 1.010) 14.383 8.109 ( -0.556 -2.224 4.749) 5.273 8.376 ( -4.475 -9.465 -5.994) 12.064 ======================= Grid point 44 (19/48) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 2.101 -0.640 4.807) 5.285 0.652 ( 7.888 -3.042 1.723) 8.628 0.774 ( 0.110 -4.739 0.025) 4.740 0.824 ( -0.788 -2.215 -1.135) 2.611 0.895 ( -2.381 1.336 -0.575) 2.790 0.925 ( -1.061 -6.006 -1.394) 6.257 0.971 ( -1.191 -2.160 -2.156) 3.276 1.084 ( -6.112 0.039 -1.756) 6.359 1.164 ( -0.564 0.465 -2.107) 2.230 1.197 ( -2.843 -1.721 -0.114) 3.325 1.274 ( -6.328 -0.637 1.050) 6.446 1.342 ( -1.611 4.418 3.634) 5.943 1.432 ( -0.753 4.915 -2.496) 5.564 1.452 ( 9.526 1.610 0.503) 9.674 1.490 ( 9.971 -2.571 -5.439) 11.645 1.561 ( -0.954 -1.916 -2.266) 3.117 1.584 ( 6.187 5.829 4.881) 9.802 1.692 ( 0.497 6.860 2.988) 7.499 1.785 ( -0.589 -5.432 -1.451) 5.654 1.942 ( -8.419 -2.431 -5.164) 10.172 2.034 ( -8.132 -2.626 -5.987) 10.434 2.201 ( 2.691 -3.972 5.167) 7.051 2.261 ( 1.348 5.130 2.003) 5.670 2.318 ( -4.166 -2.529 2.825) 5.633 2.364 ( 1.151 3.431 0.749) 3.695 2.404 ( 5.021 3.335 -5.975) 8.487 2.470 ( -1.214 2.621 -1.684) 3.344 2.494 ( 4.020 2.140 -3.554) 5.777 2.520 ( 4.087 -0.382 -3.422) 5.344 2.535 ( -0.556 3.096 0.798) 3.245 2.659 ( -2.136 6.201 -5.074) 8.292 2.669 ( 0.124 -1.908 -8.289) 8.506 2.858 ( 1.271 0.454 -0.541) 1.454 2.886 ( 1.806 1.096 1.746) 2.741 2.961 ( 0.870 1.716 -1.674) 2.550 3.033 ( 0.654 -1.337 -0.790) 1.685 3.075 ( 1.835 3.757 -0.715) 4.242 3.136 ( 0.743 2.309 -0.390) 2.456 3.178 ( 2.567 1.100 4.053) 4.922 3.188 ( 1.671 0.498 5.081) 5.372 3.265 ( -0.995 -0.690 6.951) 7.056 3.382 ( -5.080 0.387 2.471) 5.663 3.511 ( -6.995 -5.695 2.583) 9.383 3.576 ( -6.349 -4.023 0.030) 7.516 3.745 ( 0.884 2.283 1.060) 2.668 3.764 ( 0.305 2.265 1.117) 2.544 3.936 ( 2.040 -2.996 2.880) 4.629 3.945 ( 1.681 -4.394 4.734) 6.674 5.516 ( 17.838 5.596 -15.828) 24.495 5.645 ( 25.312 -1.769 -21.849) 33.484 5.856 ( -0.698 25.079 0.020) 25.089 5.959 ( 9.085 21.711 -2.280) 23.646 6.626 ( 12.021 1.055 5.130) 13.112 6.869 ( -14.347 -5.281 -17.944) 23.573 7.012 ( -15.848 1.282 -16.274) 22.752 7.600 ( 8.118 -3.659 7.936) 11.928 7.667 ( -10.290 -4.314 12.873) 17.035 7.932 ( -6.360 -6.294 9.197) 12.832 8.144 ( 2.343 -10.385 4.257) 11.466 8.272 ( -4.503 -13.171 -2.015) 14.064 ======================= Grid point 45 (20/48) ======================= q-point: (-0.50 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -4.698 -7.116 1.420) 8.644 0.651 ( 4.698 -7.116 1.420) 8.644 0.828 ( -2.518 -2.019 -4.114) 5.229 0.828 ( 2.518 -2.019 -4.114) 5.229 0.882 ( -1.861 -4.796 2.856) 5.884 0.882 ( 1.861 -4.796 2.856) 5.884 0.970 ( -2.872 -2.215 1.436) 3.901 0.970 ( 2.872 -2.215 1.436) 3.901 1.162 ( -2.809 3.247 -1.284) 4.481 1.162 ( 2.809 3.247 -1.284) 4.481 1.248 ( -4.906 3.581 -1.711) 6.310 1.248 ( 4.906 3.581 -1.711) 6.310 1.492 ( -4.841 0.684 -0.405) 4.906 1.492 ( 4.841 0.684 -0.405) 4.906 1.577 ( -2.959 3.118 1.536) 4.565 1.577 ( 2.959 3.118 1.536) 4.565 1.712 ( -11.308 0.390 -1.595) 11.427 1.712 ( 11.308 0.390 -1.595) 11.427 1.823 ( -8.568 -3.265 -4.975) 10.432 1.823 ( 8.568 -3.265 -4.975) 10.432 2.043 ( -13.777 -1.733 1.957) 14.023 2.043 ( 13.777 -1.733 1.957) 14.023 2.274 ( -0.983 2.942 1.624) 3.501 2.274 ( 0.983 2.942 1.624) 3.501 2.421 ( -3.137 0.573 2.962) 4.352 2.421 ( 3.137 0.573 2.962) 4.352 2.506 ( -2.751 3.467 -3.661) 5.744 2.506 ( 2.751 3.467 -3.661) 5.744 2.571 ( -2.440 4.107 -4.596) 6.629 2.571 ( 2.440 4.107 -4.596) 6.629 2.639 ( -2.285 -0.196 -7.693) 8.028 2.639 ( 2.285 -0.196 -7.693) 8.028 2.883 ( -0.957 2.097 0.148) 2.310 2.883 ( 0.957 2.097 0.148) 2.310 3.004 ( -2.201 -0.710 -4.293) 4.876 3.004 ( 2.201 -0.710 -4.293) 4.876 3.127 ( -2.179 1.558 -0.204) 2.687 3.127 ( 2.179 1.558 -0.204) 2.687 3.213 ( -0.843 0.412 3.492) 3.616 3.213 ( 0.843 0.412 3.492) 3.616 3.288 ( -3.633 0.219 6.960) 7.855 3.288 ( 3.633 0.219 6.960) 7.855 3.460 ( -2.885 -4.001 3.571) 6.090 3.460 ( 2.885 -4.001 3.571) 6.090 3.763 ( -0.533 2.221 1.064) 2.520 3.763 ( 0.533 2.221 1.064) 2.520 3.960 ( -0.226 -3.716 4.306) 5.692 3.960 ( 0.226 -3.716 4.306) 5.692 5.785 ( -6.128 21.456 -5.053) 22.879 5.785 ( 6.128 21.456 -5.053) 22.879 6.219 ( -27.065 0.109 -26.562) 37.922 6.219 ( 27.065 0.109 -26.562) 37.922 6.370 ( -27.331 4.243 -26.034) 37.984 6.370 ( 27.331 4.243 -26.034) 37.984 7.329 ( -20.869 -2.134 18.717) 28.115 7.329 ( 20.869 -2.134 18.717) 28.115 7.780 ( -7.790 -4.778 10.574) 13.976 7.780 ( 7.790 -4.778 10.574) 13.976 8.196 ( -2.709 -13.729 1.563) 14.080 8.196 ( 2.709 -13.729 1.563) 14.080 ======================= Grid point 49 (21/48) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 0.000 9.315 2.816) 9.732 0.609 ( 0.000 8.566 2.384) 8.891 0.748 ( 0.000 -1.724 6.873) 7.086 0.797 ( 0.000 -5.555 1.896) 5.869 0.847 ( 0.000 -2.130 -5.208) 5.627 0.887 ( 0.000 -5.138 -4.750) 6.997 1.050 ( 0.000 0.774 2.367) 2.490 1.053 ( 0.000 8.453 1.104) 8.524 1.092 ( 0.000 1.613 4.719) 4.987 1.194 ( 0.000 -5.408 -9.233) 10.700 1.320 ( 0.000 -2.301 -2.712) 3.557 1.325 ( 0.000 -1.397 -5.306) 5.487 1.422 ( 0.000 5.593 2.085) 5.969 1.537 ( 0.000 -0.263 -0.907) 0.944 1.553 ( 0.000 -0.523 0.963) 1.096 1.583 ( 0.000 -4.227 5.825) 7.197 1.591 ( 0.000 6.116 -2.158) 6.485 1.656 ( 0.000 -2.470 -1.715) 3.007 1.908 ( 0.000 6.028 -3.927) 7.194 2.027 ( 0.000 -2.767 -9.152) 9.561 2.070 ( 0.000 -3.887 -3.061) 4.947 2.089 ( 0.000 -7.950 -3.033) 8.509 2.299 ( 0.000 1.277 3.662) 3.878 2.317 ( 0.000 -0.589 2.798) 2.859 2.386 ( 0.000 3.701 1.986) 4.200 2.389 ( 0.000 2.882 0.947) 3.033 2.429 ( 0.000 3.786 -3.029) 4.849 2.495 ( 0.000 -0.264 -0.371) 0.456 2.518 ( 0.000 5.963 -1.510) 6.151 2.536 ( 0.000 1.697 -1.556) 2.303 2.628 ( 0.000 -4.380 0.077) 4.380 2.647 ( 0.000 -6.015 1.728) 6.258 2.831 ( 0.000 1.314 -2.407) 2.742 2.831 ( 0.000 1.050 -1.679) 1.980 3.027 ( 0.000 2.771 7.064) 7.588 3.046 ( 0.000 2.168 3.695) 4.284 3.096 ( 0.000 1.406 0.587) 1.523 3.129 ( 0.000 -2.290 5.249) 5.726 3.158 ( 0.000 2.125 3.328) 3.948 3.164 ( 0.000 0.270 2.760) 2.773 3.328 ( 0.000 10.996 -5.985) 12.519 3.571 ( 0.000 -11.066 -7.170) 13.185 3.629 ( 0.000 1.742 -4.009) 4.371 3.679 ( 0.000 -2.169 -2.915) 3.634 3.756 ( 0.000 0.130 0.684) 0.696 3.763 ( 0.000 -0.215 0.895) 0.920 3.786 ( 0.000 -1.302 1.571) 2.041 3.787 ( 0.000 -1.830 -0.495) 1.896 5.261 ( 0.000 0.983 15.103) 15.135 5.272 ( 0.000 0.114 14.228) 14.228 5.528 ( 0.000 0.539 28.650) 28.656 5.550 ( 0.000 -1.965 29.243) 29.309 6.527 ( 0.000 36.963 -0.389) 36.965 7.095 ( 0.000 -12.661 -9.006) 15.538 7.525 ( 0.000 -1.763 4.926) 5.232 7.652 ( 0.000 -2.173 -9.427) 9.674 7.720 ( 0.000 -8.086 -0.169) 8.088 7.728 ( 0.000 -5.733 -9.891) 11.432 8.173 ( 0.000 4.458 -10.181) 11.115 8.284 ( 0.000 -7.408 -9.477) 12.029 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.17 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 1.002 6.497 0.933) 6.640 0.655 ( 1.911 5.069 3.063) 6.224 0.724 ( -2.584 -0.944 5.492) 6.142 0.807 ( -0.052 -4.854 1.000) 4.956 0.843 ( -0.765 -0.024 -0.973) 1.238 0.905 ( 0.848 -4.152 -1.302) 4.434 0.974 ( 0.520 3.189 -6.058) 6.865 1.059 ( -2.149 -5.388 0.232) 5.806 1.192 ( 2.918 0.668 0.112) 2.996 1.217 ( 1.005 -3.364 -6.039) 6.985 1.307 ( 0.911 1.913 -4.632) 5.093 1.336 ( 1.638 -1.500 -2.094) 3.052 1.403 ( -0.117 5.313 1.159) 5.439 1.431 ( -4.439 0.549 1.959) 4.883 1.518 ( -3.348 2.403 -0.788) 4.196 1.568 ( 0.065 2.315 0.532) 2.376 1.635 ( 1.951 4.883 2.498) 5.821 1.769 ( 6.507 -2.470 4.537) 8.309 1.811 ( -5.379 -0.793 -4.272) 6.915 1.925 ( -5.540 -8.066 -6.523) 11.760 2.061 ( -0.890 2.512 -0.220) 2.675 2.156 ( -2.288 -5.383 -0.329) 5.858 2.328 ( 3.048 2.132 0.399) 3.741 2.346 ( -0.690 2.082 0.886) 2.365 2.356 ( 2.138 -0.346 0.127) 2.170 2.372 ( -1.334 1.314 0.930) 2.090 2.427 ( 0.133 3.655 -4.203) 5.572 2.474 ( 1.423 0.494 -3.842) 4.126 2.554 ( 0.096 0.120 -3.759) 3.762 2.576 ( 2.646 -1.414 -2.864) 4.148 2.605 ( 1.342 3.507 0.963) 3.877 2.700 ( 1.327 -4.594 0.086) 4.783 2.839 ( 1.856 2.542 -1.420) 3.453 2.853 ( 1.804 0.488 -1.462) 2.373 3.019 ( -0.171 1.706 4.774) 5.073 3.040 ( -1.023 0.348 3.665) 3.821 3.120 ( 2.007 3.689 0.396) 4.218 3.152 ( 1.501 -0.755 3.835) 4.187 3.162 ( 0.599 2.798 2.967) 4.122 3.178 ( 0.943 0.973 3.334) 3.599 3.301 ( -1.841 6.242 1.104) 6.601 3.501 ( -5.794 -11.371 -2.936) 13.095 3.543 ( -6.222 2.887 -2.316) 7.240 3.616 ( -5.197 -4.237 -2.398) 7.121 3.768 ( 1.310 1.973 0.876) 2.525 3.791 ( 1.414 1.917 0.967) 2.571 3.813 ( 2.477 -2.828 1.143) 3.929 3.833 ( 2.489 -2.483 1.351) 3.767 5.237 ( 7.245 1.104 -1.485) 7.478 5.254 ( 7.355 -0.622 -1.930) 7.629 5.938 ( 25.926 6.529 26.278) 37.488 6.017 ( 30.155 -2.498 27.901) 41.159 6.516 ( -1.150 36.387 -0.981) 36.418 7.047 ( -5.750 -10.944 -12.184) 17.358 7.371 ( -13.221 -1.366 -7.031) 15.037 7.506 ( -9.881 -15.526 -5.739) 19.277 7.651 ( -2.507 6.415 -5.116) 8.579 7.823 ( 2.197 -9.764 -1.311) 10.093 8.102 ( -5.508 2.266 -0.672) 5.994 8.197 ( -7.183 -7.949 -5.073) 11.854 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.33 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -0.825 0.603 3.350) 3.502 0.635 ( -3.661 4.336 3.166) 6.498 0.661 ( -1.614 -6.137 -0.140) 6.348 0.773 ( -3.962 -9.025 4.202) 10.715 0.829 ( 0.751 2.466 -0.663) 2.661 0.895 ( -0.609 -3.301 -0.538) 3.399 0.963 ( -3.395 1.976 -1.278) 4.131 1.014 ( -3.682 -3.268 -1.484) 5.142 1.209 ( 3.686 4.661 -7.052) 9.222 1.266 ( -1.378 4.661 -1.959) 5.240 1.293 ( 1.123 -1.397 -3.216) 3.682 1.354 ( -0.427 -2.633 -0.076) 2.669 1.411 ( 3.589 0.206 -4.372) 5.660 1.475 ( -0.858 -1.872 -1.765) 2.712 1.499 ( 6.895 2.539 0.682) 7.379 1.584 ( 3.476 0.571 -1.905) 4.005 1.639 ( -6.253 1.084 -4.637) 7.860 1.781 ( -5.681 -6.117 -8.056) 11.602 1.804 ( 11.580 12.053 9.197) 19.078 1.901 ( -4.155 4.133 2.024) 6.200 2.006 ( -9.952 -2.254 0.681) 10.227 2.051 ( 5.596 -9.901 8.432) 14.158 2.278 ( -5.826 -0.185 1.797) 6.100 2.302 ( -2.945 -1.707 2.587) 4.276 2.421 ( 3.883 2.725 -1.417) 4.950 2.464 ( 5.276 -1.033 -3.225) 6.269 2.488 ( 4.609 2.804 -6.789) 8.672 2.516 ( 0.937 1.591 -3.890) 4.306 2.571 ( 2.185 2.983 -4.401) 5.748 2.615 ( 0.145 0.614 -5.448) 5.484 2.629 ( 0.802 1.267 -3.193) 3.527 2.695 ( -1.279 -2.476 -3.599) 4.552 2.887 ( 2.247 2.550 -0.847) 3.502 2.915 ( 3.377 0.475 -0.365) 3.430 3.004 ( -1.940 1.717 0.668) 2.676 3.016 ( -0.712 0.084 1.416) 1.587 3.151 ( 0.388 3.267 1.242) 3.516 3.180 ( 1.154 -0.447 2.732) 3.000 3.185 ( 0.917 2.722 1.248) 3.132 3.210 ( 2.082 0.595 3.218) 3.879 3.263 ( -0.994 2.097 6.643) 7.037 3.377 ( -4.440 -8.023 3.324) 9.754 3.411 ( -5.612 2.961 0.783) 6.393 3.489 ( -6.168 -4.914 -0.161) 7.887 3.795 ( 1.205 3.049 1.729) 3.707 3.813 ( 0.609 2.828 1.391) 3.210 3.863 ( 1.733 -3.971 2.961) 5.248 3.874 ( 1.197 -3.420 2.116) 4.196 5.582 ( 22.981 2.185 -20.332) 30.762 5.615 ( 24.400 -1.546 -21.387) 32.484 6.380 ( 9.924 23.778 9.437) 27.440 6.453 ( -0.743 25.340 -3.398) 25.577 6.643 ( 20.508 0.282 16.317) 26.209 6.770 ( -17.940 -5.392 -21.465) 28.489 7.019 ( -16.120 2.609 -12.124) 20.338 7.340 ( -6.030 -25.422 3.744) 26.395 7.636 ( 2.458 5.672 3.925) 7.323 7.821 ( -1.827 -8.861 0.547) 9.064 7.972 ( -6.180 -4.481 8.633) 11.524 8.029 ( -7.539 -8.652 3.046) 11.873 ======================= Grid point 52 (24/48) ======================= q-point: (-0.50 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( -0.888 0.581 3.077) 3.255 0.576 ( 0.888 0.581 3.077) 3.255 0.677 ( -3.423 -9.067 2.471) 10.002 0.677 ( 3.423 -9.067 2.471) 10.002 0.881 ( -3.112 1.632 -1.036) 3.664 0.881 ( 3.112 1.632 -1.036) 3.664 0.921 ( -2.378 -2.562 0.061) 3.496 0.921 ( 2.378 -2.562 0.061) 3.496 1.256 ( -1.799 5.882 -1.297) 6.286 1.256 ( 1.799 5.882 -1.297) 6.286 1.337 ( -3.355 0.705 -2.403) 4.186 1.337 ( 3.355 0.705 -2.403) 4.186 1.457 ( -3.937 2.813 -5.786) 7.542 1.457 ( 3.937 2.813 -5.786) 7.542 1.595 ( -5.132 -6.945 -6.456) 10.782 1.595 ( 5.132 -6.945 -6.456) 10.782 1.719 ( -7.491 3.665 0.921) 8.390 1.719 ( 7.491 3.665 0.921) 8.390 1.781 ( -9.465 -2.199 -0.006) 9.717 1.781 ( 9.465 -2.199 -0.006) 9.717 2.078 ( -10.900 5.810 5.526) 13.531 2.078 ( 10.900 5.810 5.526) 13.531 2.212 ( -5.466 -7.015 6.208) 10.845 2.212 ( 5.466 -7.015 6.208) 10.845 2.491 ( -2.545 4.474 -2.356) 5.661 2.491 ( 2.545 4.474 -2.356) 5.661 2.550 ( -1.484 -0.952 -4.345) 4.689 2.550 ( 1.484 -0.952 -4.345) 4.689 2.604 ( -2.026 2.548 -5.487) 6.380 2.604 ( 2.026 2.548 -5.487) 6.380 2.652 ( -2.842 -0.839 -6.663) 7.292 2.652 ( 2.842 -0.839 -6.663) 7.292 2.939 ( -2.182 3.658 -0.072) 4.260 2.939 ( 2.182 3.658 -0.072) 4.260 2.990 ( -1.512 -1.396 -1.028) 2.300 2.990 ( 1.512 -1.396 -1.028) 2.300 3.167 ( -1.514 2.589 0.696) 3.079 3.167 ( 1.514 2.589 0.696) 3.079 3.208 ( -1.639 -1.336 2.954) 3.633 3.208 ( 1.639 -1.336 2.954) 3.633 3.308 ( -4.072 2.239 4.912) 6.761 3.308 ( 4.072 2.239 4.912) 6.761 3.374 ( -3.859 -4.608 3.506) 6.958 3.374 ( 3.859 -4.608 3.506) 6.958 3.815 ( -0.466 3.256 1.816) 3.757 3.815 ( 0.466 3.256 1.816) 3.757 3.884 ( -0.255 -4.084 2.908) 5.020 3.884 ( 0.255 -4.084 2.908) 5.020 6.112 ( -23.221 9.017 -24.158) 34.700 6.112 ( 23.221 9.017 -24.158) 34.700 6.201 ( -28.229 -2.373 -28.882) 40.456 6.201 ( 28.229 -2.373 -28.882) 40.456 6.653 ( -9.694 27.115 0.094) 28.796 6.653 ( 9.694 27.115 0.094) 28.796 7.149 ( -13.678 -19.994 13.879) 27.919 7.149 ( 13.678 -19.994 13.879) 27.919 7.743 ( -5.821 3.195 8.170) 10.528 7.743 ( 5.821 3.195 8.170) 10.528 7.910 ( -2.302 -13.929 5.207) 15.048 7.910 ( 2.302 -13.929 5.207) 15.048 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.000 0.000 10.874) 10.874 0.523 ( 0.000 0.000 9.369) 9.369 0.773 ( 0.000 0.000 -0.788) 0.788 0.835 ( 0.000 0.000 0.355) 0.355 0.918 ( 0.000 0.000 -12.783) 12.783 0.998 ( 0.000 0.000 8.003) 8.003 1.043 ( 0.000 0.000 1.380) 1.380 1.089 ( 0.000 0.000 -5.086) 5.086 1.151 ( 0.000 0.000 17.819) 17.819 1.212 ( 0.000 0.000 -6.250) 6.250 1.230 ( 0.000 0.000 -3.574) 3.574 1.290 ( 0.000 0.000 -5.588) 5.588 1.315 ( 0.000 0.000 -1.014) 1.014 1.418 ( 0.000 0.000 -0.318) 0.318 1.454 ( 0.000 0.000 -1.314) 1.314 1.460 ( 0.000 0.000 -2.790) 2.790 1.522 ( 0.000 0.000 -2.268) 2.268 1.689 ( 0.000 0.000 5.051) 5.051 1.971 ( 0.000 0.000 -14.718) 14.718 1.983 ( 0.000 0.000 -6.681) 6.681 2.128 ( 0.000 0.000 -1.667) 1.667 2.187 ( 0.000 0.000 3.181) 3.181 2.263 ( 0.000 0.000 5.724) 5.724 2.314 ( 0.000 0.000 2.994) 2.994 2.327 ( 0.000 0.000 4.274) 4.274 2.356 ( 0.000 0.000 1.917) 1.917 2.401 ( 0.000 0.000 3.563) 3.563 2.416 ( 0.000 0.000 -13.730) 13.730 2.485 ( 0.000 0.000 4.163) 4.163 2.513 ( 0.000 0.000 2.976) 2.976 2.593 ( 0.000 0.000 -2.742) 2.742 2.752 ( 0.000 0.000 1.708) 1.708 2.765 ( 0.000 0.000 -0.977) 0.977 2.849 ( 0.000 0.000 2.424) 2.424 2.859 ( 0.000 0.000 -1.196) 1.196 3.004 ( 0.000 0.000 2.104) 2.104 3.039 ( 0.000 0.000 3.212) 3.212 3.051 ( 0.000 0.000 0.423) 0.423 3.173 ( 0.000 0.000 0.520) 0.520 3.251 ( 0.000 0.000 1.491) 1.491 3.371 ( 0.000 0.000 6.415) 6.415 3.535 ( 0.000 0.000 -1.295) 1.295 3.668 ( 0.000 0.000 -9.474) 9.474 3.715 ( 0.000 0.000 1.743) 1.743 3.721 ( 0.000 0.000 -4.819) 4.819 3.746 ( 0.000 0.000 0.907) 0.907 3.849 ( 0.000 0.000 1.298) 1.298 3.866 ( 0.000 0.000 -0.325) 0.325 5.407 ( 0.000 0.000 10.379) 10.379 5.640 ( 0.000 0.000 -1.420) 1.420 5.656 ( 0.000 0.000 26.736) 26.736 5.847 ( 0.000 0.000 16.099) 16.099 6.103 ( 0.000 0.000 30.554) 30.554 6.847 ( 0.000 0.000 -2.126) 2.126 7.377 ( 0.000 0.000 -17.524) 17.524 7.564 ( 0.000 0.000 -10.387) 10.387 7.829 ( 0.000 0.000 -7.775) 7.775 7.942 ( 0.000 0.000 -0.060) 0.060 8.297 ( 0.000 0.000 -0.216) 0.216 8.361 ( 0.000 0.000 -6.864) 6.864 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 5.462 0.000 6.947) 8.837 0.575 ( 4.677 0.000 5.892) 7.523 0.828 ( -0.916 0.000 -1.405) 1.677 0.850 ( 3.911 0.000 -7.621) 8.565 0.892 ( -0.660 0.000 -5.532) 5.572 0.959 ( -0.634 0.000 7.166) 7.194 1.006 ( -6.260 0.000 -0.372) 6.271 1.123 ( -0.955 0.000 -2.785) 2.944 1.164 ( 0.159 0.000 5.679) 5.682 1.204 ( 6.033 0.000 2.403) 6.494 1.253 ( 3.010 0.000 -5.025) 5.857 1.332 ( 1.250 0.000 -3.359) 3.584 1.365 ( 2.729 0.000 0.901) 2.873 1.393 ( -0.979 0.000 1.106) 1.477 1.473 ( 0.930 0.000 -0.973) 1.346 1.505 ( 1.534 0.000 0.070) 1.536 1.551 ( 4.332 0.000 -0.685) 4.386 1.624 ( -3.451 0.000 4.725) 5.851 1.916 ( -4.460 0.000 -4.587) 6.398 1.952 ( -2.031 0.000 -12.466) 12.630 2.034 ( -7.383 0.000 -5.169) 9.013 2.161 ( -1.918 0.000 2.900) 3.477 2.227 ( -4.347 0.000 2.223) 4.882 2.307 ( -1.911 0.000 1.680) 2.544 2.353 ( 6.090 0.000 6.462) 8.879 2.383 ( 0.993 0.000 1.037) 1.436 2.432 ( 0.637 0.000 -9.390) 9.412 2.461 ( 1.962 0.000 4.402) 4.819 2.469 ( -3.712 0.000 0.265) 3.721 2.512 ( 2.494 0.000 -0.967) 2.675 2.521 ( -2.694 0.000 -3.793) 4.652 2.650 ( -7.103 0.000 -0.167) 7.105 2.818 ( 2.506 0.000 0.688) 2.599 2.889 ( 2.421 0.000 -0.839) 2.562 2.894 ( 1.529 0.000 -0.588) 1.638 2.966 ( 0.179 0.000 4.500) 4.504 3.039 ( -2.675 0.000 -3.005) 4.023 3.097 ( 2.744 0.000 1.350) 3.058 3.182 ( 1.507 0.000 2.869) 3.241 3.260 ( 0.333 0.000 2.849) 2.869 3.387 ( 0.473 0.000 4.008) 4.036 3.483 ( -3.043 0.000 -0.403) 3.070 3.662 ( -0.850 0.000 -5.563) 5.628 3.691 ( -2.506 0.000 -3.492) 4.299 3.723 ( 0.558 0.000 1.762) 1.848 3.747 ( 0.447 0.000 1.116) 1.202 3.935 ( 5.988 0.000 2.123) 6.354 3.974 ( 9.263 0.000 0.679) 9.288 5.299 ( -7.524 0.000 10.843) 13.198 5.380 ( -14.736 0.000 18.320) 23.512 5.625 ( -1.427 0.000 -0.732) 1.603 5.673 ( -3.701 0.000 5.450) 6.588 6.492 ( 15.827 0.000 14.864) 21.713 6.841 ( -11.953 0.000 -21.971) 25.011 7.029 ( -14.658 0.000 -9.778) 17.620 7.687 ( 1.745 0.000 6.593) 6.820 7.779 ( 7.992 0.000 -5.487) 9.695 8.157 ( 7.676 0.000 -2.702) 8.138 8.245 ( -3.107 0.000 1.004) 3.265 8.380 ( 1.077 0.000 -3.870) 4.017 ======================= Grid point 72 (27/48) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 4.672 0.000 0.061) 4.672 0.692 ( 5.669 0.000 1.806) 5.950 0.785 ( -3.016 0.000 -3.926) 4.951 0.828 ( -1.094 0.000 -6.275) 6.370 0.863 ( -4.870 0.000 0.319) 4.881 0.980 ( 2.388 0.000 6.462) 6.889 0.983 ( 1.361 0.000 -4.575) 4.773 1.070 ( -1.965 0.000 1.837) 2.690 1.098 ( -3.680 0.000 1.023) 3.819 1.265 ( -3.334 0.000 -4.135) 5.312 1.360 ( 2.068 0.000 5.851) 6.206 1.395 ( 1.970 0.000 -2.871) 3.482 1.406 ( 3.052 0.000 -1.183) 3.273 1.438 ( 4.735 0.000 3.638) 5.971 1.456 ( 1.219 0.000 2.478) 2.761 1.514 ( 1.977 0.000 2.458) 3.154 1.587 ( -0.791 0.000 0.795) 1.122 1.670 ( 4.112 0.000 0.737) 4.177 1.866 ( -6.344 0.000 -6.231) 8.892 1.876 ( 0.012 0.000 -0.242) 0.242 1.894 ( -1.364 0.000 -3.279) 3.552 2.132 ( -0.911 0.000 0.359) 0.979 2.207 ( 3.965 0.000 -6.457) 7.577 2.269 ( -3.913 0.000 -1.482) 4.184 2.346 ( -0.746 0.000 -2.504) 2.612 2.366 ( -7.666 0.000 -3.005) 8.234 2.409 ( -1.979 0.000 -4.207) 4.649 2.447 ( -0.080 0.000 -3.178) 3.179 2.469 ( -3.094 0.000 -5.365) 6.193 2.481 ( 3.515 0.000 0.829) 3.611 2.536 ( -0.841 0.000 1.763) 1.953 2.611 ( 2.497 0.000 0.981) 2.683 2.853 ( 1.184 0.000 0.653) 1.352 2.886 ( -1.092 0.000 0.225) 1.115 2.896 ( -1.099 0.000 -4.142) 4.285 2.936 ( -5.103 0.000 -6.659) 8.390 3.052 ( 5.089 0.000 2.973) 5.893 3.140 ( 1.246 0.000 0.680) 1.419 3.222 ( 2.015 0.000 2.535) 3.238 3.267 ( 0.121 0.000 2.654) 2.657 3.396 ( 0.851 0.000 5.026) 5.098 3.443 ( -1.210 0.000 2.647) 2.911 3.617 ( -2.675 0.000 1.528) 3.081 3.638 ( -2.489 0.000 1.895) 3.128 3.737 ( 0.770 0.000 1.177) 1.406 3.757 ( 0.242 0.000 0.815) 0.850 4.054 ( 5.059 0.000 5.342) 7.357 4.147 ( 4.021 0.000 8.166) 9.103 5.254 ( 5.005 0.000 -5.395) 7.360 5.304 ( 9.431 0.000 -11.199) 14.641 5.583 ( -2.987 0.000 -2.232) 3.729 5.667 ( 2.267 0.000 -0.739) 2.385 6.252 ( -24.820 0.000 -26.028) 35.965 6.346 ( -29.268 0.000 -33.450) 44.447 7.239 ( 21.329 0.000 20.836) 29.817 7.829 ( -3.432 0.000 2.808) 4.434 7.832 ( 7.896 0.000 7.690) 11.022 8.113 ( -5.845 0.000 0.022) 5.845 8.308 ( 4.016 0.000 2.450) 4.705 8.392 ( -0.142 0.000 0.320) 0.350 ======================= Grid point 73 (28/48) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -3.006 0.000 -3.866) 4.897 0.718 ( 3.006 0.000 -3.866) 4.897 0.787 ( -2.622 0.000 2.058) 3.333 0.787 ( 2.622 0.000 2.058) 3.333 0.878 ( -6.490 0.000 -6.415) 9.125 0.878 ( 6.490 0.000 -6.415) 9.125 1.035 ( -1.992 0.000 4.451) 4.876 1.035 ( 1.992 0.000 4.451) 4.876 1.152 ( -5.735 0.000 1.406) 5.905 1.152 ( 5.735 0.000 1.406) 5.905 1.379 ( -2.153 0.000 8.316) 8.590 1.379 ( 2.153 0.000 8.316) 8.590 1.430 ( -1.425 0.000 -2.461) 2.844 1.430 ( 1.425 0.000 -2.461) 2.844 1.557 ( -1.811 0.000 -0.147) 1.817 1.557 ( 1.811 0.000 -0.147) 1.817 1.679 ( -10.736 0.000 -1.570) 10.851 1.679 ( 10.736 0.000 -1.570) 10.851 1.765 ( -5.668 0.000 -3.570) 6.699 1.765 ( 5.668 0.000 -3.570) 6.699 2.118 ( -13.969 0.000 2.779) 14.242 2.118 ( 13.969 0.000 2.779) 14.242 2.165 ( -3.942 0.000 -2.299) 4.563 2.165 ( 3.942 0.000 -2.299) 4.563 2.327 ( -5.566 0.000 -8.579) 10.227 2.327 ( 5.566 0.000 -8.579) 10.227 2.394 ( -3.579 0.000 -4.799) 5.986 2.394 ( 3.579 0.000 -4.799) 5.986 2.467 ( -1.862 0.000 -7.407) 7.638 2.467 ( 1.862 0.000 -7.407) 7.638 2.602 ( -3.037 0.000 4.469) 5.403 2.602 ( 3.037 0.000 4.469) 5.403 2.869 ( -0.523 0.000 0.429) 0.676 2.869 ( 0.523 0.000 0.429) 0.676 2.879 ( -0.635 0.000 -6.712) 6.742 2.879 ( 0.635 0.000 -6.712) 6.742 3.134 ( -2.176 0.000 1.144) 2.459 3.134 ( 2.176 0.000 1.144) 2.459 3.258 ( -1.077 0.000 1.708) 2.020 3.258 ( 1.077 0.000 1.708) 2.020 3.419 ( -1.121 0.000 5.421) 5.536 3.419 ( 1.121 0.000 5.421) 5.536 3.593 ( -0.880 0.000 5.266) 5.339 3.593 ( 0.880 0.000 5.266) 5.339 3.753 ( -0.569 0.000 0.671) 0.880 3.753 ( 0.569 0.000 0.671) 0.880 4.143 ( -2.991 0.000 9.415) 9.879 4.143 ( 2.991 0.000 9.415) 9.879 5.457 ( -9.942 0.000 -10.193) 14.239 5.457 ( 9.942 0.000 -10.193) 14.239 5.723 ( -26.791 0.000 -30.781) 40.807 5.723 ( 26.791 0.000 -30.781) 40.807 5.805 ( -13.304 0.000 -13.687) 19.087 5.805 ( 13.304 0.000 -13.687) 19.087 7.636 ( -14.378 0.000 12.087) 18.784 7.636 ( 14.378 0.000 12.087) 18.784 7.982 ( -6.383 0.000 3.503) 7.281 7.982 ( 6.383 0.000 3.503) 7.281 8.370 ( -1.939 0.000 2.418) 3.100 8.370 ( 1.939 0.000 2.418) 3.100 ======================= Grid point 77 (29/48) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 0.000 1.082 0.393) 1.151 0.562 ( 0.000 3.313 4.492) 5.582 0.752 ( 0.000 -5.444 -8.732) 10.290 0.860 ( 0.000 3.580 0.575) 3.626 0.904 ( 0.000 -2.131 0.704) 2.245 0.939 ( 0.000 -8.555 -2.829) 9.010 1.059 ( 0.000 4.580 6.578) 8.015 1.084 ( 0.000 -0.543 -2.291) 2.354 1.140 ( 0.000 -5.711 -7.184) 9.177 1.168 ( 0.000 2.145 18.624) 18.747 1.238 ( 0.000 3.804 -6.525) 7.553 1.266 ( 0.000 -1.766 -2.986) 3.469 1.393 ( 0.000 0.246 -0.022) 0.247 1.449 ( 0.000 4.957 0.239) 4.963 1.475 ( 0.000 4.795 -1.483) 5.019 1.509 ( 0.000 2.979 -3.644) 4.706 1.545 ( 0.000 4.739 -1.069) 4.858 1.649 ( 0.000 -3.642 4.198) 5.558 1.899 ( 0.000 -3.208 -7.889) 8.517 2.052 ( 0.000 -7.462 -1.146) 7.550 2.068 ( 0.000 3.413 -13.238) 13.671 2.177 ( 0.000 -7.318 5.109) 8.925 2.276 ( 0.000 5.953 1.260) 6.085 2.286 ( 0.000 -5.484 2.808) 6.161 2.371 ( 0.000 3.358 3.801) 5.072 2.381 ( 0.000 3.419 3.048) 4.581 2.397 ( 0.000 1.715 1.951) 2.598 2.401 ( 0.000 -1.011 -11.685) 11.728 2.500 ( 0.000 0.257 3.896) 3.905 2.522 ( 0.000 3.522 4.728) 5.896 2.674 ( 0.000 5.645 -2.620) 6.223 2.717 ( 0.000 -3.099 0.891) 3.225 2.779 ( 0.000 1.111 -1.049) 1.528 2.799 ( 0.000 -2.792 1.776) 3.309 2.931 ( 0.000 6.023 -0.896) 6.090 3.063 ( 0.000 4.364 0.255) 4.372 3.067 ( 0.000 2.332 1.067) 2.564 3.076 ( 0.000 2.402 2.356) 3.364 3.184 ( 0.000 1.108 1.111) 1.569 3.254 ( 0.000 0.154 2.155) 2.160 3.344 ( 0.000 -2.425 6.128) 6.590 3.535 ( 0.000 0.043 -2.094) 2.094 3.607 ( 0.000 -5.843 -7.138) 9.224 3.680 ( 0.000 -2.531 -2.541) 3.587 3.743 ( 0.000 1.148 -0.439) 1.229 3.757 ( 0.000 0.855 0.305) 0.908 3.830 ( 0.000 -1.721 1.061) 2.022 3.842 ( 0.000 -2.043 0.293) 2.064 5.561 ( 0.000 9.784 17.962) 20.454 5.656 ( 0.000 0.247 26.223) 26.224 5.901 ( 0.000 26.015 -0.924) 26.031 5.929 ( 0.000 9.659 14.150) 17.132 6.110 ( 0.000 0.826 31.009) 31.020 6.834 ( 0.000 0.595 -5.080) 5.114 7.378 ( 0.000 0.079 -17.618) 17.618 7.539 ( 0.000 -1.966 -10.842) 11.019 7.850 ( 0.000 0.740 -7.656) 7.691 7.900 ( 0.000 -4.953 0.644) 4.994 8.087 ( 0.000 -19.714 0.049) 19.714 8.254 ( 0.000 -10.349 -9.505) 14.052 ======================= Grid point 78 (30/48) ======================= q-point: ( 0.17 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 5.584 -0.730 0.104) 5.633 0.617 ( 4.645 3.095 2.084) 5.958 0.751 ( 0.345 -3.993 -9.136) 9.976 0.853 ( -2.249 -3.557 -1.741) 4.554 0.891 ( -2.896 -3.812 2.391) 5.351 0.946 ( -0.268 2.338 0.512) 2.409 0.971 ( -1.430 -0.212 5.928) 6.101 1.137 ( 0.201 0.436 -1.259) 1.348 1.174 ( 3.403 -1.743 -1.940) 4.287 1.193 ( -3.845 -3.926 -2.101) 5.883 1.198 ( 0.724 -3.213 -4.366) 5.469 1.296 ( 5.574 4.527 1.173) 7.276 1.393 ( -0.032 -3.792 -0.099) 3.793 1.439 ( -2.551 1.725 2.098) 3.726 1.465 ( -0.317 3.745 -0.580) 3.803 1.548 ( -0.215 2.324 -0.237) 2.346 1.565 ( 4.626 3.020 6.249) 8.341 1.664 ( 2.881 5.848 0.721) 6.559 1.847 ( -2.986 -2.982 -7.740) 8.816 1.935 ( -8.115 -7.766 -4.059) 11.943 2.037 ( -2.572 3.480 -10.717) 11.558 2.242 ( 3.043 -4.733 6.096) 8.296 2.263 ( -1.006 6.781 2.086) 7.165 2.296 ( -2.304 2.709 1.685) 3.936 2.347 ( -0.609 0.379 -0.171) 0.737 2.380 ( 0.891 -0.199 1.047) 1.389 2.423 ( 2.484 -0.780 -3.903) 4.692 2.438 ( 2.933 -1.271 1.844) 3.691 2.478 ( -1.708 -0.030 0.096) 1.711 2.526 ( -0.552 3.008 0.063) 3.059 2.596 ( -4.599 2.058 -2.460) 5.607 2.639 ( -4.820 1.799 -2.498) 5.719 2.822 ( 1.470 -0.096 -0.406) 1.528 2.850 ( 4.161 -0.993 2.350) 4.881 2.947 ( -0.053 4.816 -1.701) 5.107 3.023 ( -0.435 2.606 0.723) 2.739 3.063 ( -0.968 3.661 0.015) 3.787 3.119 ( 1.223 2.038 0.260) 2.391 3.206 ( 2.019 2.156 3.071) 4.261 3.261 ( 0.284 0.158 3.534) 3.549 3.371 ( 1.439 -1.606 4.043) 4.582 3.479 ( -3.488 -0.174 -0.861) 3.597 3.599 ( -0.832 -5.874 -4.001) 7.156 3.646 ( -2.835 -3.695 -2.623) 5.345 3.748 ( 0.794 1.782 0.920) 2.157 3.770 ( 1.032 1.757 0.504) 2.099 3.904 ( 5.739 -2.990 1.829) 6.725 3.923 ( 6.613 -4.009 1.285) 7.840 5.358 ( -10.362 2.488 13.407) 17.126 5.387 ( -14.053 0.780 17.293) 22.297 5.886 ( -1.512 25.870 -0.931) 25.931 5.907 ( 1.154 24.189 5.117) 24.751 6.501 ( 16.463 0.998 15.550) 22.668 6.793 ( -12.009 -3.850 -19.391) 23.131 7.061 ( -14.540 2.545 -11.546) 18.740 7.589 ( 3.435 -7.004 2.434) 8.172 7.829 ( 4.292 1.688 -1.942) 5.004 8.055 ( 0.520 -18.587 2.647) 18.782 8.128 ( 5.588 -3.624 -3.146) 7.366 8.242 ( -0.266 -12.628 -6.420) 14.169 ======================= Grid point 79 (31/48) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 5.154 -1.546 0.077) 5.381 0.704 ( 2.450 -1.845 -1.080) 3.252 0.767 ( -1.049 -3.998 -2.410) 4.785 0.789 ( -1.955 -0.734 0.560) 2.162 0.798 ( -1.384 -2.872 -3.788) 4.951 0.947 ( -1.532 1.924 1.650) 2.962 0.969 ( 0.451 -2.562 0.665) 2.685 1.082 ( -3.236 -2.415 1.928) 4.475 1.115 ( -1.815 3.191 -1.747) 4.065 1.195 ( 0.002 -6.195 -0.292) 6.202 1.303 ( 3.912 -4.997 -3.338) 7.170 1.330 ( -6.761 -2.663 2.451) 7.668 1.376 ( -0.579 0.570 -2.909) 3.020 1.444 ( 5.545 -3.817 -0.921) 6.794 1.474 ( 4.594 2.758 2.722) 6.010 1.527 ( -0.434 -0.748 -0.803) 1.180 1.676 ( 1.343 4.466 2.182) 5.148 1.739 ( -0.480 7.225 0.968) 7.306 1.796 ( -5.070 -3.635 -7.683) 9.897 1.837 ( 8.312 -1.497 6.298) 10.536 1.944 ( -6.081 3.536 -3.654) 7.927 2.218 ( -1.266 2.843 -2.225) 3.825 2.266 ( 2.206 4.857 -4.008) 6.672 2.295 ( -1.262 3.536 -0.590) 3.800 2.355 ( -2.904 0.326 -1.894) 3.482 2.400 ( 0.466 2.497 -1.830) 3.131 2.419 ( 0.041 -1.441 0.027) 1.442 2.437 ( -1.202 -0.022 -3.228) 3.445 2.466 ( 1.121 -1.057 -1.137) 1.915 2.486 ( -2.044 1.091 -3.456) 4.160 2.562 ( -2.242 2.507 -3.877) 5.132 2.592 ( 1.424 -0.475 -0.486) 1.578 2.847 ( 0.909 0.290 -0.708) 1.188 2.910 ( 0.479 2.003 0.415) 2.100 2.928 ( -0.677 3.364 -2.145) 4.047 2.966 ( -4.301 2.778 -3.833) 6.396 3.082 ( 2.793 3.011 1.318) 4.313 3.143 ( 0.950 0.678 0.306) 1.207 3.238 ( 1.121 1.132 2.473) 2.942 3.269 ( 0.108 0.322 2.907) 2.927 3.390 ( 0.937 -0.492 5.051) 5.160 3.435 ( -1.087 -0.685 2.504) 2.814 3.560 ( -2.362 -5.163 1.836) 5.967 3.585 ( -2.549 -4.656 1.124) 5.426 3.772 ( 1.147 2.964 1.641) 3.577 3.789 ( 0.591 2.751 1.297) 3.099 4.009 ( 4.271 -4.156 4.505) 7.471 4.067 ( 4.175 -6.810 6.762) 10.465 5.284 ( 5.428 1.425 -6.365) 8.486 5.317 ( 8.100 0.805 -9.553) 12.550 5.818 ( -6.114 21.665 -5.229) 23.110 5.943 ( 2.292 28.449 0.310) 28.543 6.251 ( -26.019 -0.472 -27.577) 37.917 6.376 ( -23.778 5.403 -27.402) 36.680 7.243 ( 20.807 -0.495 20.659) 29.325 7.743 ( 7.195 -9.601 5.892) 13.366 7.841 ( -3.430 0.243 4.547) 5.701 8.005 ( -4.179 -12.070 0.054) 12.774 8.205 ( 2.232 -9.003 0.523) 9.290 8.259 ( 0.624 -12.006 1.543) 12.121 ======================= Grid point 80 (32/48) ======================= q-point: (-0.50 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -2.184 -4.439 3.312) 5.953 0.700 ( 2.184 -4.439 3.312) 5.953 0.753 ( -2.000 -1.314 -3.124) 3.935 0.753 ( 2.000 -1.314 -3.124) 3.935 0.871 ( -5.524 -1.324 -5.373) 7.819 0.871 ( 5.524 -1.324 -5.373) 7.819 1.000 ( -3.577 -1.267 2.975) 4.822 1.000 ( 3.577 -1.267 2.975) 4.822 1.167 ( -5.449 0.436 2.140) 5.870 1.167 ( 5.449 0.436 2.140) 5.870 1.259 ( -3.558 -3.412 2.471) 5.514 1.259 ( 3.558 -3.412 2.471) 5.514 1.438 ( -4.010 -4.120 -4.358) 7.214 1.438 ( 4.010 -4.120 -4.358) 7.214 1.601 ( -2.914 0.459 0.424) 2.981 1.601 ( 2.914 0.459 0.424) 2.981 1.660 ( -2.021 0.432 -2.687) 3.390 1.660 ( 2.021 0.432 -2.687) 3.390 1.785 ( -6.387 2.048 0.263) 6.712 1.785 ( 6.387 2.048 0.263) 6.712 2.102 ( -11.440 0.905 3.490) 11.995 2.102 ( 11.440 0.905 3.490) 11.995 2.271 ( -2.443 5.981 -2.456) 6.912 2.271 ( 2.443 5.981 -2.456) 6.912 2.370 ( -4.295 3.923 -7.156) 9.222 2.370 ( 4.295 3.923 -7.156) 9.222 2.422 ( -1.724 1.383 -3.701) 4.311 2.422 ( 1.724 1.383 -3.701) 4.311 2.470 ( -2.943 0.945 -8.201) 8.764 2.470 ( 2.943 0.945 -8.201) 8.764 2.576 ( -2.882 -2.309 3.010) 4.764 2.576 ( 2.882 -2.309 3.010) 4.764 2.872 ( -1.896 1.907 -1.840) 3.259 2.872 ( 1.896 1.907 -1.840) 3.259 2.928 ( -0.632 3.648 -2.592) 4.520 2.928 ( 0.632 3.648 -2.592) 4.520 3.138 ( -1.731 0.597 0.844) 2.017 3.138 ( 1.731 0.597 0.844) 2.017 3.260 ( -0.891 0.061 1.604) 1.836 3.260 ( 0.891 0.061 1.604) 1.836 3.413 ( -1.053 -0.515 5.267) 5.396 3.413 ( 1.053 -0.515 5.267) 5.396 3.541 ( -0.959 -4.641 4.336) 6.424 3.541 ( 0.959 -4.641 4.336) 6.424 3.790 ( -0.455 3.336 1.809) 3.823 3.790 ( 0.455 3.336 1.809) 3.823 4.080 ( -2.053 -5.729 7.872) 9.950 4.080 ( 2.053 -5.729 7.872) 9.950 5.553 ( -16.839 6.021 -18.205) 25.519 5.553 ( 16.839 6.021 -18.205) 25.519 5.691 ( -24.415 -1.857 -27.469) 36.798 5.691 ( 24.415 -1.857 -27.469) 36.798 6.030 ( -7.429 24.616 -7.328) 26.736 6.030 ( 7.429 24.616 -7.328) 26.736 7.631 ( -14.074 -2.738 12.554) 19.058 7.631 ( 14.074 -2.738 12.554) 19.058 7.899 ( -5.540 -7.504 1.953) 9.529 7.899 ( 5.540 -7.504 1.953) 9.529 8.247 ( -1.513 -11.603 3.220) 12.136 8.247 ( 1.513 -11.603 3.220) 12.136 ======================= Grid point 84 (33/48) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.000 4.898 -9.922) 11.065 0.578 ( 0.000 -2.130 -11.492) 11.688 0.736 ( 0.000 3.818 -1.034) 3.955 0.801 ( 0.000 -4.181 -3.891) 5.711 0.828 ( 0.000 -4.613 -0.938) 4.707 0.836 ( 0.000 -4.498 -0.268) 4.506 1.061 ( 0.000 -1.423 -2.458) 2.840 1.067 ( 0.000 -1.221 -0.797) 1.458 1.159 ( 0.000 4.360 7.569) 8.735 1.184 ( 0.000 0.419 6.042) 6.056 1.246 ( 0.000 0.439 -1.091) 1.176 1.303 ( 0.000 -3.479 1.114) 3.653 1.459 ( 0.000 10.881 2.792) 11.234 1.520 ( 0.000 1.112 -0.823) 1.383 1.566 ( 0.000 1.679 0.784) 1.853 1.567 ( 0.000 2.234 -3.131) 3.846 1.597 ( 0.000 1.864 3.249) 3.746 1.660 ( 0.000 2.714 0.310) 2.731 1.863 ( 0.000 -0.455 -6.861) 6.876 1.890 ( 0.000 -6.775 -1.024) 6.852 2.039 ( 0.000 -5.844 1.147) 5.956 2.039 ( 0.000 -5.155 -4.301) 6.714 2.253 ( 0.000 2.504 -7.045) 7.477 2.308 ( 0.000 -2.140 -8.357) 8.627 2.396 ( 0.000 1.212 -0.000) 1.212 2.414 ( 0.000 -0.186 3.084) 3.089 2.435 ( 0.000 1.828 2.440) 3.049 2.439 ( 0.000 1.986 2.786) 3.422 2.553 ( 0.000 4.663 2.783) 5.430 2.596 ( 0.000 3.752 4.631) 5.960 2.648 ( 0.000 -3.767 0.814) 3.854 2.684 ( 0.000 -3.717 1.953) 4.199 2.793 ( 0.000 1.194 -1.131) 1.645 2.798 ( 0.000 0.626 -1.443) 1.573 3.060 ( 0.000 5.222 -1.353) 5.394 3.098 ( 0.000 0.185 0.369) 0.413 3.132 ( 0.000 3.205 1.248) 3.440 3.137 ( 0.000 3.400 -2.492) 4.215 3.212 ( 0.000 1.874 2.045) 2.773 3.246 ( 0.000 -1.277 2.792) 3.071 3.318 ( 0.000 1.700 4.929) 5.214 3.446 ( 0.000 -9.256 -3.577) 9.924 3.568 ( 0.000 2.114 -2.325) 3.142 3.623 ( 0.000 -3.347 -2.979) 4.481 3.766 ( 0.000 1.352 0.456) 1.427 3.776 ( 0.000 1.170 0.557) 1.296 3.796 ( 0.000 -1.663 0.662) 1.790 3.805 ( 0.000 -1.760 0.566) 1.849 5.652 ( 0.000 1.495 24.381) 24.427 5.660 ( 0.000 0.117 25.622) 25.622 6.100 ( 0.000 4.731 25.626) 26.059 6.121 ( 0.000 0.764 29.973) 29.983 6.518 ( 0.000 35.089 -0.254) 35.089 6.904 ( 0.000 0.929 -10.905) 10.945 7.378 ( 0.000 -0.043 -17.973) 17.973 7.482 ( 0.000 -9.817 -14.960) 17.893 7.617 ( 0.000 -10.210 4.339) 11.094 7.732 ( 0.000 -12.490 0.511) 12.500 7.952 ( 0.000 3.462 -11.884) 12.378 8.058 ( 0.000 -8.358 -13.132) 15.566 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.17 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 1.575 2.204 -7.923) 8.373 0.588 ( 0.653 -4.811 -11.272) 12.273 0.780 ( 2.604 4.475 -3.318) 6.149 0.800 ( -0.342 1.147 -1.187) 1.686 0.836 ( 2.321 -2.794 0.637) 3.688 0.930 ( 5.981 -6.286 -0.909) 8.724 0.971 ( -6.681 2.341 7.223) 10.114 1.047 ( -2.176 -4.827 3.927) 6.592 1.160 ( -2.979 0.824 -1.569) 3.466 1.180 ( -0.693 0.686 -3.054) 3.206 1.207 ( -1.937 2.007 -2.647) 3.845 1.293 ( -0.089 -5.754 0.607) 5.786 1.416 ( 0.514 5.762 0.165) 5.787 1.454 ( -2.280 0.049 0.426) 2.320 1.523 ( -2.578 2.736 0.762) 3.836 1.563 ( -0.091 2.097 0.092) 2.101 1.686 ( -1.870 -0.375 -1.197) 2.252 1.746 ( 0.101 0.738 -1.221) 1.430 1.780 ( -1.126 0.758 1.398) 1.949 1.870 ( 5.658 2.394 -3.358) 7.001 2.068 ( -0.621 -1.005 -6.535) 6.641 2.096 ( 4.634 -6.934 3.578) 9.075 2.309 ( 2.797 0.176 -3.327) 4.350 2.342 ( -0.295 -1.617 -3.771) 4.114 2.373 ( -2.389 2.726 1.906) 4.095 2.380 ( 1.088 0.422 0.673) 1.348 2.409 ( -1.682 1.486 2.268) 3.191 2.444 ( -1.153 -0.397 1.042) 1.604 2.501 ( -1.697 2.186 0.047) 2.768 2.551 ( -3.395 -2.947 0.389) 4.512 2.602 ( -2.026 3.985 -1.345) 4.668 2.665 ( -2.619 -1.897 -3.414) 4.702 2.836 ( 2.934 1.584 0.564) 3.382 2.852 ( 3.963 0.004 1.312) 4.175 3.041 ( -2.236 3.635 -2.124) 4.767 3.059 ( -1.674 1.217 -0.333) 2.096 3.142 ( 0.780 3.667 0.653) 3.805 3.164 ( 1.064 1.936 -0.659) 2.305 3.244 ( 1.824 1.801 3.502) 4.340 3.266 ( 0.958 0.079 4.350) 4.455 3.349 ( 2.403 0.845 3.254) 4.132 3.448 ( -0.225 -7.225 -1.925) 7.481 3.507 ( -3.889 1.241 -0.993) 4.202 3.569 ( -4.070 -4.238 -2.333) 6.322 3.786 ( 2.054 2.315 1.020) 3.259 3.806 ( 1.950 2.081 0.526) 2.900 3.841 ( 4.370 -3.062 1.582) 5.566 3.858 ( 3.613 -2.972 1.075) 4.800 5.382 ( -12.375 0.795 15.403) 19.775 5.393 ( -12.709 -0.268 15.608) 20.129 6.357 ( 13.561 16.599 15.759) 26.604 6.417 ( 0.707 16.543 -0.112) 16.559 6.569 ( 14.440 13.993 15.820) 25.585 6.752 ( -15.467 0.130 -18.269) 23.938 7.108 ( -15.018 3.872 -13.088) 20.294 7.397 ( -3.289 -20.432 -4.838) 21.253 7.666 ( 2.960 -6.851 4.391) 8.659 7.787 ( 2.554 -11.713 -2.366) 12.219 8.039 ( 3.422 -1.996 -6.188) 7.348 8.075 ( 2.031 -4.021 -6.956) 8.287 ======================= Grid point 86 (35/48) ======================= q-point: ( 0.33 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 3.064 -2.323 -3.404) 5.135 0.605 ( 1.492 -4.954 -6.364) 8.202 0.732 ( -4.961 2.322 2.987) 6.239 0.802 ( -2.906 -2.004 -3.497) 4.969 0.848 ( -2.243 4.254 4.216) 6.395 0.903 ( 1.719 -1.362 0.835) 2.347 0.979 ( -4.224 -3.064 3.764) 6.434 1.006 ( -0.336 -2.723 3.504) 4.450 1.094 ( 0.464 1.167 -4.500) 4.672 1.178 ( 4.753 -4.167 -6.047) 8.748 1.241 ( 2.821 3.489 -1.022) 4.602 1.342 ( 3.213 -5.859 -1.717) 6.899 1.361 ( -5.898 4.981 -0.377) 7.729 1.429 ( -2.140 1.131 -3.374) 4.152 1.509 ( -5.292 1.581 -3.895) 6.759 1.533 ( 4.261 3.326 2.153) 5.818 1.627 ( -3.354 -6.116 -4.254) 8.170 1.644 ( 2.062 -7.474 0.353) 7.761 1.900 ( -4.553 6.267 -2.407) 8.112 1.955 ( 0.539 2.914 -0.152) 2.967 2.016 ( 3.154 8.643 6.193) 11.091 2.195 ( 3.667 -6.228 5.404) 9.024 2.308 ( 0.018 -0.745 -0.156) 0.761 2.326 ( -0.518 1.297 -1.851) 2.319 2.360 ( 1.238 0.739 -2.070) 2.522 2.399 ( 0.319 -1.122 -3.517) 3.705 2.408 ( 0.672 -0.156 -2.145) 2.253 2.430 ( 0.757 -1.466 -0.983) 1.920 2.477 ( -0.718 3.039 -4.609) 5.567 2.518 ( -1.015 -0.357 -3.973) 4.116 2.564 ( -1.419 1.880 -4.314) 4.915 2.608 ( -2.944 -1.232 -4.804) 5.768 2.887 ( 1.950 3.268 0.659) 3.863 2.930 ( 2.902 -0.657 1.320) 3.255 2.998 ( -1.398 3.121 -1.387) 3.691 3.016 ( -2.660 1.542 -0.991) 3.230 3.150 ( 0.470 3.760 -0.284) 3.800 3.181 ( 0.457 2.278 -0.358) 2.350 3.248 ( -0.910 0.599 2.818) 3.021 3.276 ( -0.652 -0.375 2.674) 2.778 3.386 ( 1.116 0.555 4.861) 5.018 3.426 ( -0.938 -0.838 1.658) 2.081 3.456 ( -1.433 -3.882 3.113) 5.178 3.492 ( -2.604 -4.606 0.611) 5.326 3.837 ( 2.102 3.868 2.249) 4.943 3.849 ( 1.803 3.595 2.270) 4.618 3.924 ( 2.830 -4.426 3.232) 6.168 3.944 ( 3.271 -5.750 4.578) 8.045 5.304 ( 6.319 0.967 -7.475) 9.836 5.319 ( 6.716 -0.494 -7.926) 10.400 6.136 ( -22.610 8.329 -23.459) 33.629 6.221 ( -26.723 -2.648 -28.590) 39.224 6.583 ( 4.972 35.166 4.841) 35.844 6.713 ( -3.099 30.847 -4.357) 31.307 7.128 ( 13.338 -15.131 15.458) 25.413 7.379 ( -0.530 -30.488 1.416) 30.526 7.766 ( 5.427 -3.557 6.398) 9.112 7.829 ( 3.306 -6.986 1.923) 7.964 8.042 ( -2.275 -2.469 0.016) 3.357 8.096 ( -1.477 -5.835 2.088) 6.371 ======================= Grid point 87 (36/48) ======================= q-point: (-0.50 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -2.951 -0.445 1.417) 3.303 0.629 ( 2.951 -0.445 1.417) 3.303 0.691 ( -5.015 -5.509 -1.311) 7.564 0.691 ( 5.015 -5.509 -1.311) 7.564 0.874 ( -3.802 2.948 0.596) 4.848 0.874 ( 3.802 2.948 0.596) 4.848 0.954 ( -2.773 -4.699 4.100) 6.825 0.954 ( 2.773 -4.699 4.100) 6.825 1.198 ( -6.245 5.359 -4.030) 9.163 1.198 ( 6.245 5.359 -4.030) 9.163 1.297 ( -4.188 -0.858 -1.544) 4.545 1.297 ( 4.188 -0.858 -1.544) 4.545 1.363 ( -3.978 1.746 -3.775) 5.755 1.363 ( 3.978 1.746 -3.775) 5.755 1.496 ( -4.882 -8.131 -3.511) 10.113 1.496 ( 4.882 -8.131 -3.511) 10.113 1.727 ( -9.448 3.855 0.003) 10.205 1.727 ( 9.448 3.855 0.003) 10.205 1.786 ( -9.301 -2.117 0.493) 9.552 1.786 ( 9.301 -2.117 0.493) 9.552 2.188 ( -5.860 7.209 4.953) 10.528 2.188 ( 5.860 7.209 4.953) 10.528 2.305 ( -1.351 -3.411 2.076) 4.215 2.305 ( 1.351 -3.411 2.076) 4.215 2.404 ( -1.337 1.750 -7.309) 7.634 2.404 ( 1.337 1.750 -7.309) 7.634 2.448 ( -1.867 -1.321 -6.351) 6.750 2.448 ( 1.867 -1.321 -6.351) 6.750 2.487 ( -2.226 2.655 -4.678) 5.821 2.487 ( 2.226 2.655 -4.678) 5.821 2.539 ( -1.824 -2.052 -3.086) 4.131 2.539 ( 1.824 -2.052 -3.086) 4.131 2.939 ( -3.058 4.051 0.139) 5.078 2.939 ( 3.058 4.051 0.139) 5.078 2.979 ( -1.379 0.514 -0.428) 1.533 2.979 ( 1.379 0.514 -0.428) 1.533 3.175 ( -1.216 3.792 0.157) 3.985 3.175 ( 1.216 3.792 0.157) 3.985 3.245 ( -1.418 -2.294 1.063) 2.899 3.245 ( 1.418 -2.294 1.063) 2.899 3.409 ( -1.013 0.514 4.698) 4.834 3.409 ( 1.013 0.514 4.698) 4.834 3.451 ( -1.127 -4.146 3.893) 5.798 3.451 ( 1.127 -4.146 3.893) 5.798 3.865 ( -0.421 4.672 3.366) 5.774 3.865 ( 0.421 4.672 3.366) 5.774 3.966 ( -0.891 -6.012 5.385) 8.120 3.966 ( 0.891 -6.012 5.385) 8.120 5.624 ( -21.777 2.317 -24.169) 32.615 5.624 ( 21.777 2.317 -24.169) 32.615 5.659 ( -23.236 -1.631 -25.982) 34.895 5.659 ( 23.236 -1.631 -25.982) 34.895 6.658 ( -2.438 38.588 0.336) 38.666 6.658 ( 2.438 38.588 0.336) 38.666 7.330 ( -4.867 -29.879 5.691) 30.803 7.330 ( 4.867 -29.879 5.691) 30.803 7.870 ( -3.559 5.149 5.048) 8.041 7.870 ( 3.559 5.149 5.048) 8.041 8.024 ( -3.513 -10.677 5.435) 12.485 8.024 ( 3.513 -10.677 5.435) 12.485 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.000 0.000 1.637) 1.637 0.643 ( 0.000 0.000 8.617) 8.617 0.691 ( 0.000 0.000 -5.564) 5.564 0.777 ( 0.000 0.000 -5.361) 5.361 0.800 ( 0.000 0.000 2.318) 2.318 0.928 ( 0.000 0.000 -9.398) 9.398 1.062 ( 0.000 0.000 0.822) 0.822 1.083 ( 0.000 0.000 -1.238) 1.238 1.169 ( 0.000 0.000 0.101) 0.101 1.200 ( 0.000 0.000 -3.247) 3.247 1.234 ( 0.000 0.000 6.997) 6.997 1.298 ( 0.000 0.000 -0.999) 0.999 1.439 ( 0.000 0.000 0.563) 0.563 1.453 ( 0.000 0.000 2.033) 2.033 1.469 ( 0.000 0.000 5.041) 5.041 1.477 ( 0.000 0.000 6.798) 6.798 1.480 ( 0.000 0.000 -0.852) 0.852 1.680 ( 0.000 0.000 -14.935) 14.935 1.801 ( 0.000 0.000 10.811) 10.811 1.953 ( 0.000 0.000 3.472) 3.472 2.048 ( 0.000 0.000 -5.633) 5.633 2.109 ( 0.000 0.000 -17.497) 17.497 2.258 ( 0.000 0.000 4.101) 4.101 2.326 ( 0.000 0.000 -2.150) 2.150 2.368 ( 0.000 0.000 4.281) 4.281 2.383 ( 0.000 0.000 1.036) 1.036 2.385 ( 0.000 0.000 1.375) 1.375 2.421 ( 0.000 0.000 -1.229) 1.229 2.539 ( 0.000 0.000 1.920) 1.920 2.563 ( 0.000 0.000 -0.754) 0.754 2.607 ( 0.000 0.000 6.248) 6.248 2.715 ( 0.000 0.000 -4.454) 4.454 2.790 ( 0.000 0.000 2.074) 2.074 2.828 ( 0.000 0.000 -1.905) 1.905 2.920 ( 0.000 0.000 4.622) 4.622 3.009 ( 0.000 0.000 -4.267) 4.267 3.041 ( 0.000 0.000 1.908) 1.908 3.069 ( 0.000 0.000 -0.422) 0.422 3.208 ( 0.000 0.000 2.659) 2.659 3.249 ( 0.000 0.000 -1.375) 1.375 3.473 ( 0.000 0.000 3.866) 3.866 3.518 ( 0.000 0.000 -1.129) 1.129 3.573 ( 0.000 0.000 -0.363) 0.363 3.625 ( 0.000 0.000 -4.742) 4.742 3.746 ( 0.000 0.000 1.281) 1.281 3.757 ( 0.000 0.000 0.119) 0.119 3.861 ( 0.000 0.000 0.141) 0.141 3.862 ( 0.000 0.000 -0.100) 0.100 5.538 ( 0.000 0.000 4.389) 4.389 5.602 ( 0.000 0.000 -2.581) 2.581 6.194 ( 0.000 0.000 28.162) 28.162 6.258 ( 0.000 0.000 23.922) 23.922 6.534 ( 0.000 0.000 5.837) 5.837 6.657 ( 0.000 0.000 -18.481) 18.481 7.093 ( 0.000 0.000 -3.981) 3.981 7.304 ( 0.000 0.000 -16.295) 16.295 7.773 ( 0.000 0.000 2.576) 2.576 7.878 ( 0.000 0.000 -6.245) 6.245 8.285 ( 0.000 0.000 -1.062) 1.062 8.288 ( 0.000 0.000 -0.650) 0.650 ======================= Grid point 106 (38/48) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 0.703 0.000 1.865) 1.993 0.651 ( 0.586 0.000 6.284) 6.311 0.690 ( 1.287 0.000 -4.987) 5.150 0.759 ( -1.681 0.000 -4.947) 5.225 0.837 ( 2.867 0.000 -0.566) 2.922 0.908 ( -0.532 0.000 -7.449) 7.468 1.072 ( 0.596 0.000 2.884) 2.945 1.093 ( 0.633 0.000 -0.531) 0.827 1.201 ( -0.127 0.000 1.715) 1.720 1.231 ( 1.981 0.000 -1.260) 2.348 1.284 ( 5.702 0.000 5.774) 8.114 1.338 ( -3.992 0.000 4.140) 5.752 1.374 ( 5.745 0.000 -2.397) 6.225 1.408 ( -2.984 0.000 -1.089) 3.176 1.484 ( 1.312 0.000 5.892) 6.037 1.495 ( 0.901 0.000 -0.591) 1.077 1.523 ( 2.107 0.000 -3.189) 3.822 1.691 ( 0.865 0.000 -13.759) 13.786 1.788 ( -3.184 0.000 10.726) 11.188 1.900 ( -3.303 0.000 1.186) 3.509 1.960 ( -2.813 0.000 0.365) 2.837 2.174 ( 4.410 0.000 -15.041) 15.674 2.228 ( -2.795 0.000 3.658) 4.603 2.272 ( -5.053 0.000 0.440) 5.072 2.338 ( -3.006 0.000 1.805) 3.507 2.380 ( -1.609 0.000 -1.618) 2.281 2.451 ( 5.220 0.000 3.601) 6.342 2.458 ( -7.227 0.000 -0.144) 7.229 2.476 ( -5.009 0.000 -1.251) 5.163 2.498 ( 3.745 0.000 -1.409) 4.001 2.563 ( -2.270 0.000 5.468) 5.920 2.641 ( -5.664 0.000 -2.065) 6.029 2.838 ( 2.358 0.000 1.425) 2.755 2.867 ( 2.446 0.000 -1.470) 2.854 2.900 ( -2.044 0.000 1.822) 2.738 2.964 ( -4.429 0.000 -4.310) 6.180 3.044 ( 1.360 0.000 3.493) 3.749 3.094 ( 1.752 0.000 -1.604) 2.375 3.239 ( 2.098 0.000 2.898) 3.578 3.278 ( 1.584 0.000 -0.800) 1.775 3.448 ( -1.161 0.000 2.327) 2.600 3.476 ( -2.090 0.000 -0.734) 2.215 3.599 ( 2.303 0.000 -0.681) 2.402 3.626 ( 0.261 0.000 -2.965) 2.977 3.752 ( 0.353 0.000 1.096) 1.151 3.761 ( 0.361 0.000 0.223) 0.425 3.966 ( 8.112 0.000 1.122) 8.189 3.978 ( 10.066 0.000 -0.180) 10.068 5.495 ( -5.435 0.000 7.377) 9.163 5.586 ( -1.771 0.000 -3.055) 3.531 5.833 ( -26.113 0.000 27.332) 37.801 5.897 ( -18.818 0.000 18.686) 26.520 6.318 ( -23.698 0.000 -22.583) 32.736 6.365 ( -25.336 0.000 -27.442) 37.349 7.235 ( 17.098 0.000 20.777) 26.908 7.585 ( 14.215 0.000 -14.760) 20.492 7.841 ( 6.535 0.000 9.283) 11.353 8.025 ( 6.055 0.000 -9.525) 11.286 8.282 ( 1.766 0.000 2.604) 3.146 8.329 ( 2.778 0.000 -2.272) 3.588 ======================= Grid point 107 (39/48) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -0.063 0.000 1.727) 1.728 0.667 ( 1.898 0.000 -1.060) 2.174 0.709 ( -2.723 0.000 -3.615) 4.525 0.718 ( 0.582 0.000 -5.485) 5.515 0.875 ( 0.955 0.000 2.272) 2.464 0.948 ( 1.393 0.000 -3.068) 3.370 1.088 ( 1.085 0.000 3.766) 3.919 1.107 ( 0.597 0.000 1.338) 1.465 1.134 ( -2.326 0.000 4.715) 5.257 1.209 ( -2.366 0.000 -1.774) 2.957 1.335 ( 1.048 0.000 -1.336) 1.698 1.371 ( -0.962 0.000 -4.236) 4.344 1.457 ( 9.249 0.000 2.369) 9.548 1.489 ( 3.708 0.000 -0.386) 3.728 1.514 ( 1.231 0.000 8.087) 8.180 1.540 ( 3.514 0.000 1.877) 3.984 1.584 ( 2.942 0.000 -2.279) 3.721 1.703 ( -0.330 0.000 -10.432) 10.437 1.707 ( -2.331 0.000 3.410) 4.130 1.774 ( -5.367 0.000 -3.823) 6.589 2.039 ( 5.630 0.000 10.223) 11.671 2.141 ( -5.429 0.000 0.512) 5.453 2.151 ( -3.768 0.000 0.543) 3.807 2.235 ( -0.048 0.000 -9.500) 9.500 2.250 ( -5.261 0.000 -0.032) 5.261 2.305 ( -4.984 0.000 -4.659) 6.823 2.339 ( -2.644 0.000 0.201) 2.652 2.381 ( -3.171 0.000 -3.598) 4.796 2.409 ( -6.051 0.000 0.578) 6.078 2.454 ( -5.676 0.000 -2.888) 6.369 2.608 ( 3.373 0.000 3.092) 4.576 2.633 ( 3.668 0.000 0.520) 3.705 2.828 ( -4.667 0.000 -1.747) 4.983 2.846 ( -4.525 0.000 -3.008) 5.434 2.871 ( 0.659 0.000 0.993) 1.192 2.884 ( -0.341 0.000 -0.388) 0.517 3.103 ( 3.227 0.000 2.235) 3.925 3.135 ( 1.769 0.000 -1.077) 2.071 3.266 ( 0.561 0.000 1.999) 2.076 3.290 ( -0.342 0.000 -0.182) 0.387 3.458 ( 1.728 0.000 1.744) 2.455 3.470 ( 1.000 0.000 0.332) 1.054 3.642 ( 1.598 0.000 1.342) 2.086 3.659 ( 2.414 0.000 -0.082) 2.415 3.759 ( 0.214 0.000 0.865) 0.891 3.766 ( 0.049 0.000 0.085) 0.099 4.158 ( 9.172 0.000 5.190) 10.539 4.225 ( 10.719 0.000 -0.664) 10.740 5.281 ( -10.048 0.000 8.065) 12.884 5.329 ( -16.854 0.000 13.541) 21.620 5.483 ( -9.946 0.000 -9.408) 13.690 5.690 ( -2.525 0.000 3.177) 4.058 5.747 ( -28.798 0.000 -28.262) 40.350 5.836 ( -15.480 0.000 -14.777) 21.401 7.586 ( 13.706 0.000 14.931) 20.267 7.793 ( 4.792 0.000 -6.530) 8.100 7.952 ( 3.397 0.000 5.568) 6.523 8.054 ( -1.678 0.000 -4.956) 5.232 8.356 ( 3.677 0.000 2.469) 4.429 8.391 ( 2.231 0.000 -0.955) 2.427 ======================= Grid point 108 (40/48) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -1.121 0.000 -1.599) 1.953 0.663 ( 1.121 0.000 -1.599) 1.953 0.710 ( -1.495 0.000 -4.895) 5.118 0.710 ( 1.495 0.000 -4.895) 5.118 0.907 ( -2.668 0.000 4.593) 5.312 0.907 ( 2.668 0.000 4.593) 5.312 1.110 ( -0.536 0.000 2.607) 2.661 1.110 ( 0.536 0.000 2.607) 2.661 1.161 ( -2.338 0.000 -1.030) 2.554 1.161 ( 2.338 0.000 -1.030) 2.554 1.355 ( -0.570 0.000 -2.766) 2.824 1.355 ( 0.570 0.000 -2.766) 2.824 1.523 ( -0.453 0.000 5.928) 5.945 1.523 ( 0.453 0.000 5.928) 5.945 1.602 ( -1.376 0.000 3.242) 3.522 1.602 ( 1.376 0.000 3.242) 3.522 1.637 ( -6.399 0.000 -2.635) 6.920 1.637 ( 6.399 0.000 -2.635) 6.920 1.705 ( -1.504 0.000 -2.909) 3.275 1.705 ( 1.504 0.000 -2.909) 3.275 2.094 ( -0.971 0.000 -4.073) 4.187 2.094 ( 0.971 0.000 -4.073) 4.187 2.153 ( -5.663 0.000 0.552) 5.690 2.153 ( 5.663 0.000 0.552) 5.690 2.207 ( -2.517 0.000 -2.739) 3.720 2.207 ( 2.517 0.000 -2.739) 3.720 2.332 ( -1.324 0.000 -1.672) 2.133 2.332 ( 1.324 0.000 -1.672) 2.133 2.360 ( -1.905 0.000 -2.796) 3.383 2.360 ( 1.905 0.000 -2.796) 3.383 2.663 ( -1.033 0.000 1.581) 1.889 2.663 ( 1.033 0.000 1.581) 1.889 2.783 ( -1.103 0.000 -2.834) 3.041 2.783 ( 1.103 0.000 -2.834) 3.041 2.876 ( -0.220 0.000 0.237) 0.324 2.876 ( 0.220 0.000 0.237) 0.324 3.149 ( -0.761 0.000 0.392) 0.856 3.149 ( 0.761 0.000 0.392) 0.856 3.277 ( -0.602 0.000 0.465) 0.761 3.277 ( 0.602 0.000 0.465) 0.761 3.484 ( -0.236 0.000 1.594) 1.612 3.484 ( 0.236 0.000 1.594) 1.612 3.677 ( -0.966 0.000 2.781) 2.944 3.677 ( 0.966 0.000 2.781) 2.944 3.763 ( -0.237 0.000 0.318) 0.397 3.763 ( 0.237 0.000 0.318) 0.397 4.316 ( -3.520 0.000 6.707) 7.574 4.316 ( 3.520 0.000 6.707) 7.574 5.240 ( -7.122 0.000 -7.988) 10.702 5.240 ( 7.122 0.000 -7.988) 10.702 5.268 ( -12.432 0.000 -14.391) 19.017 5.268 ( 12.432 0.000 -14.391) 19.017 5.688 ( -1.986 0.000 -1.726) 2.631 5.688 ( 1.986 0.000 -1.726) 2.631 7.789 ( -4.992 0.000 4.035) 6.419 7.789 ( 4.992 0.000 4.035) 6.419 8.007 ( -2.271 0.000 0.135) 2.275 8.007 ( 2.271 0.000 0.135) 2.275 8.406 ( -0.853 0.000 1.058) 1.359 8.406 ( 0.853 0.000 1.058) 1.359 ======================= Grid point 112 (41/48) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 0.000 -12.565 -2.710) 12.854 0.451 ( 0.000 -12.622 -8.917) 15.454 0.736 ( 0.000 -0.834 4.109) 4.193 0.827 ( 0.000 -2.797 -5.118) 5.832 0.890 ( 0.000 -1.049 0.037) 1.050 0.900 ( 0.000 -0.245 -0.592) 0.640 1.054 ( 0.000 -4.183 -1.790) 4.549 1.054 ( 0.000 -2.260 -1.097) 2.512 1.169 ( 0.000 6.012 -0.576) 6.040 1.176 ( 0.000 4.523 0.557) 4.558 1.280 ( 0.000 2.777 5.470) 6.134 1.325 ( 0.000 0.736 0.487) 0.883 1.443 ( 0.000 0.954 1.283) 1.599 1.456 ( 0.000 1.215 -0.648) 1.377 1.501 ( 0.000 2.958 2.434) 3.830 1.523 ( 0.000 5.736 3.626) 6.786 1.540 ( 0.000 5.217 2.616) 5.836 1.675 ( 0.000 -1.166 -5.288) 5.415 1.827 ( 0.000 1.530 4.876) 5.110 1.904 ( 0.000 -3.546 0.589) 3.594 1.977 ( 0.000 -6.825 -5.232) 8.599 2.094 ( 0.000 -1.105 -16.148) 16.186 2.278 ( 0.000 -8.161 4.147) 9.154 2.318 ( 0.000 -7.531 0.048) 7.531 2.351 ( 0.000 6.757 3.029) 7.405 2.397 ( 0.000 5.049 -1.031) 5.153 2.423 ( 0.000 3.471 1.316) 3.712 2.432 ( 0.000 3.011 0.364) 3.033 2.570 ( 0.000 -0.191 3.842) 3.847 2.592 ( 0.000 4.325 2.266) 4.883 2.649 ( 0.000 4.494 -0.082) 4.495 2.685 ( 0.000 -2.487 -3.510) 4.302 2.791 ( 0.000 0.060 1.609) 1.610 2.817 ( 0.000 -1.274 -0.659) 1.434 2.947 ( 0.000 3.179 3.215) 4.521 3.026 ( 0.000 1.859 -4.066) 4.470 3.074 ( 0.000 2.637 1.060) 2.842 3.098 ( 0.000 2.133 -0.767) 2.267 3.220 ( 0.000 1.109 2.458) 2.696 3.259 ( 0.000 0.760 -1.227) 1.444 3.446 ( 0.000 -2.421 3.961) 4.643 3.494 ( 0.000 -2.420 -1.762) 2.994 3.556 ( 0.000 -1.397 0.799) 1.609 3.608 ( 0.000 -1.740 -4.037) 4.396 3.755 ( 0.000 0.870 0.904) 1.254 3.764 ( 0.000 0.692 0.060) 0.694 3.841 ( 0.000 -1.821 0.210) 1.833 3.843 ( 0.000 -1.697 -0.062) 1.698 5.797 ( 0.000 23.795 6.420) 24.646 5.868 ( 0.000 26.371 -2.106) 26.455 6.190 ( 0.000 -0.424 27.601) 27.605 6.280 ( 0.000 3.419 22.268) 22.529 6.545 ( 0.000 1.371 5.998) 6.153 6.639 ( 0.000 -1.588 -17.580) 17.652 7.090 ( 0.000 -0.461 -4.382) 4.406 7.287 ( 0.000 -2.004 -15.177) 15.308 7.766 ( 0.000 -0.484 0.641) 0.803 7.851 ( 0.000 -2.779 -5.734) 6.372 8.100 ( 0.000 -19.066 0.850) 19.085 8.128 ( 0.000 -15.899 -3.101) 16.199 ======================= Grid point 113 (42/48) ======================= q-point: ( 0.17 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 5.234 -9.914 -2.523) 11.491 0.506 ( 4.503 -10.792 -7.573) 13.932 0.717 ( -0.571 -1.613 3.258) 3.680 0.802 ( -1.704 -5.425 -4.856) 7.478 0.896 ( -0.559 3.311 0.344) 3.375 0.921 ( 0.002 7.709 -1.867) 7.932 1.072 ( -0.223 -2.800 3.192) 4.252 1.117 ( -1.289 0.521 -1.674) 2.176 1.131 ( 1.841 -4.111 -1.032) 4.621 1.137 ( 3.949 -4.532 -1.436) 6.181 1.262 ( -4.738 -1.160 6.595) 8.203 1.324 ( 0.155 1.340 0.351) 1.394 1.416 ( -0.976 -0.583 2.356) 2.616 1.451 ( -2.489 1.939 -0.777) 3.249 1.493 ( 1.740 1.782 3.785) 4.531 1.553 ( 0.402 4.812 2.706) 5.535 1.586 ( 5.007 8.081 -5.350) 10.908 1.703 ( -0.951 -0.071 -9.409) 9.458 1.769 ( -2.009 -1.494 6.916) 7.356 1.864 ( -6.494 -6.178 -4.670) 10.106 1.921 ( 3.466 0.548 6.098) 7.036 2.151 ( 3.783 -1.249 -13.411) 13.991 2.312 ( -2.341 5.218 2.343) 6.180 2.329 ( -4.250 3.128 0.999) 5.371 2.359 ( 1.413 -0.702 3.907) 4.214 2.403 ( 1.651 -0.287 -0.058) 1.677 2.416 ( -0.095 1.699 1.108) 2.031 2.449 ( 3.836 -2.747 -0.457) 4.741 2.515 ( -4.759 3.230 -0.443) 5.769 2.533 ( -3.750 2.663 0.945) 4.696 2.550 ( -5.829 1.507 1.048) 6.111 2.610 ( -5.878 -2.814 -2.116) 6.852 2.832 ( 1.635 0.249 1.631) 2.322 2.868 ( 2.590 0.395 -1.209) 2.885 2.937 ( -0.687 3.285 1.539) 3.692 2.990 ( -2.582 2.389 -3.290) 4.816 3.078 ( 0.485 3.058 1.712) 3.538 3.111 ( 0.838 1.648 -1.362) 2.296 3.261 ( 2.391 1.930 2.525) 3.977 3.291 ( 1.645 1.233 -0.314) 2.080 3.432 ( -0.364 -1.592 2.337) 2.852 3.463 ( -1.808 -1.297 -1.076) 2.472 3.562 ( 1.267 -3.424 0.217) 3.657 3.593 ( -0.813 -3.069 -2.594) 4.100 3.768 ( 1.057 1.487 0.887) 2.028 3.776 ( 1.108 1.491 0.050) 1.858 3.930 ( 7.193 -3.313 0.859) 7.966 3.936 ( 7.983 -3.613 0.196) 8.764 5.663 ( -14.724 10.743 15.183) 23.723 5.812 ( -22.707 2.129 22.970) 32.369 5.840 ( -6.592 20.448 -1.469) 21.534 6.039 ( -9.185 19.284 10.947) 24.002 6.312 ( -24.810 -0.856 -24.328) 34.758 6.389 ( -20.992 4.125 -22.580) 31.105 7.238 ( 16.909 -0.190 19.912) 26.123 7.553 ( 14.315 -4.268 -10.468) 18.240 7.822 ( 4.922 -1.545 5.229) 7.346 7.982 ( 3.302 -5.140 -9.624) 11.399 8.118 ( 3.956 -16.059 3.028) 16.814 8.170 ( 4.149 -15.275 -2.511) 16.026 ======================= Grid point 114 (43/48) ======================= q-point: ( 0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 6.109 -4.319 -2.938) 8.038 0.613 ( 5.057 -5.258 -4.240) 8.438 0.722 ( 0.405 -1.691 1.526) 2.314 0.787 ( 0.038 -6.068 -3.288) 6.901 0.833 ( -3.989 4.686 2.283) 6.564 0.890 ( -2.429 3.289 -3.043) 5.096 1.040 ( -1.773 -3.861 4.087) 5.895 1.098 ( -1.447 -1.150 -1.174) 2.189 1.161 ( -1.097 -0.110 5.097) 5.215 1.202 ( 1.848 -1.788 0.413) 2.605 1.249 ( 3.779 -5.766 -0.527) 6.914 1.307 ( 0.008 -3.511 -4.811) 5.956 1.405 ( -1.721 -3.562 3.496) 5.280 1.441 ( 3.534 -3.803 0.448) 5.211 1.504 ( -3.357 -1.892 2.087) 4.383 1.562 ( 3.463 2.848 3.347) 5.595 1.617 ( -3.371 -5.561 -5.641) 8.609 1.676 ( 1.328 4.925 -5.236) 7.309 1.768 ( 0.389 2.106 1.721) 2.747 1.825 ( 1.347 4.644 -4.385) 6.527 2.039 ( 6.165 2.446 9.617) 11.682 2.181 ( -3.504 1.987 -0.868) 4.120 2.206 ( -2.804 2.189 -3.749) 5.168 2.249 ( -3.282 4.968 -3.476) 6.894 2.333 ( -4.449 5.723 0.581) 7.272 2.358 ( -1.237 3.224 -1.229) 3.666 2.390 ( -5.602 0.229 -0.475) 5.627 2.402 ( -3.063 2.902 -1.622) 4.520 2.415 ( -4.119 2.745 -2.117) 5.384 2.446 ( -5.295 -0.365 -3.125) 6.159 2.563 ( 3.499 -4.354 2.340) 6.056 2.591 ( 3.864 -3.973 -0.308) 5.551 2.837 ( -0.661 2.048 0.044) 2.153 2.861 ( -2.384 3.488 -2.636) 4.980 2.924 ( -0.914 3.806 0.466) 3.942 2.934 ( -2.178 4.067 -0.666) 4.661 3.111 ( 2.412 1.002 1.535) 3.029 3.136 ( 1.445 0.359 -0.970) 1.777 3.278 ( -0.234 0.949 1.714) 1.973 3.296 ( -0.790 0.598 0.063) 0.993 3.452 ( 1.775 -0.524 1.706) 2.517 3.463 ( 1.187 -0.662 0.444) 1.430 3.585 ( 0.616 -4.930 1.170) 5.104 3.600 ( 1.199 -5.062 -0.061) 5.202 3.799 ( 1.636 3.378 1.002) 3.885 3.806 ( 1.588 3.400 0.323) 3.766 4.095 ( 7.727 -5.730 4.070) 10.445 4.140 ( 8.908 -7.378 0.194) 11.568 5.315 ( -12.681 1.373 9.331) 15.803 5.340 ( -15.027 0.939 12.121) 19.329 5.595 ( -18.792 6.799 -17.051) 26.270 5.724 ( -26.986 -1.313 -25.949) 37.461 5.964 ( -0.706 28.704 1.877) 28.774 6.039 ( -7.168 23.768 -7.759) 26.009 7.589 ( 13.874 -1.258 14.886) 20.388 7.785 ( 7.238 -5.361 -4.617) 10.122 7.875 ( -0.261 -4.891 3.164) 5.831 7.959 ( -2.968 -9.945 -4.310) 11.237 8.231 ( 4.619 -11.732 2.320) 12.821 8.268 ( 3.353 -10.870 -1.008) 11.420 ======================= Grid point 115 (44/48) ======================= q-point: (-0.50 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -2.706 -1.149 -2.650) 3.958 0.694 ( 2.706 -1.149 -2.650) 3.958 0.725 ( -4.156 1.171 -1.564) 4.592 0.725 ( 4.156 1.171 -1.564) 4.592 0.828 ( -2.951 -3.290 2.440) 5.048 0.828 ( 2.951 -3.290 2.440) 5.048 1.039 ( -2.437 -3.410 0.316) 4.203 1.039 ( 2.437 -3.410 0.316) 4.203 1.209 ( -3.135 1.234 2.037) 3.937 1.209 ( 3.135 1.234 2.037) 3.937 1.287 ( -2.387 -4.287 -1.075) 5.023 1.287 ( 2.387 -4.287 -1.075) 5.023 1.423 ( -3.353 -7.095 4.352) 8.973 1.423 ( 3.353 -7.095 4.352) 8.973 1.543 ( -4.020 -6.052 -5.580) 9.161 1.543 ( 4.020 -6.052 -5.580) 9.161 1.651 ( -3.695 3.813 0.545) 5.337 1.651 ( 3.695 3.813 0.545) 5.337 1.802 ( -2.798 3.827 0.927) 4.830 1.802 ( 2.798 3.827 0.927) 4.830 2.142 ( -2.037 2.254 -0.178) 3.043 2.142 ( 2.037 2.254 -0.178) 3.043 2.168 ( -2.852 3.492 -4.435) 6.324 2.168 ( 2.852 3.492 -4.435) 6.324 2.304 ( -2.182 7.550 -0.937) 7.915 2.304 ( 2.182 7.550 -0.937) 7.915 2.346 ( -1.795 -1.079 -3.009) 3.666 2.346 ( 1.795 -1.079 -3.009) 3.666 2.378 ( -0.868 3.470 -1.556) 3.900 2.378 ( 0.868 3.470 -1.556) 3.900 2.622 ( -1.051 -4.210 1.341) 4.542 2.622 ( 1.051 -4.210 1.341) 4.542 2.829 ( -0.294 5.430 -1.532) 5.650 2.829 ( 0.294 5.430 -1.532) 5.650 2.908 ( -0.294 3.020 -0.273) 3.046 2.908 ( 0.294 3.020 -0.273) 3.046 3.150 ( -0.654 0.187 0.333) 0.757 3.150 ( 0.654 0.187 0.333) 0.757 3.278 ( -0.537 -0.094 0.444) 0.703 3.278 ( 0.537 -0.094 0.444) 0.703 3.478 ( -0.236 -0.615 1.599) 1.730 3.478 ( 0.236 -0.615 1.599) 1.730 3.604 ( -0.734 -5.651 1.843) 5.989 3.604 ( 0.734 -5.651 1.843) 5.989 3.825 ( -0.336 4.695 1.327) 4.891 3.825 ( 0.336 4.695 1.327) 4.891 4.221 ( -2.384 -8.310 5.236) 10.107 4.221 ( 2.384 -8.310 5.236) 10.107 5.257 ( -8.765 0.998 -10.112) 13.419 5.257 ( 8.765 0.998 -10.112) 13.419 5.289 ( -10.067 1.144 -11.686) 15.467 5.289 ( 10.067 1.144 -11.686) 15.467 5.971 ( -1.189 29.215 -0.889) 29.253 5.971 ( 1.189 29.215 -0.889) 29.253 7.806 ( -6.436 -1.875 6.028) 9.016 7.806 ( 6.436 -1.875 6.028) 9.016 7.891 ( -3.387 -9.844 -2.084) 10.616 7.891 ( 3.387 -9.844 -2.084) 10.616 8.292 ( -0.975 -10.512 1.229) 10.629 8.292 ( 0.975 -10.512 1.229) 10.629 ======================= Grid point 119 (45/48) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( 0.000 -4.084 -15.777) 16.297 0.257 ( 0.000 -6.374 -17.649) 18.765 0.729 ( 0.000 -3.589 -2.427) 4.333 0.735 ( 0.000 -0.005 -2.166) 2.166 0.783 ( 0.000 -5.702 0.373) 5.714 0.812 ( 0.000 -4.916 -1.771) 5.225 1.042 ( 0.000 0.698 -0.153) 0.715 1.046 ( 0.000 0.285 -0.626) 0.688 1.278 ( 0.000 3.855 2.793) 4.761 1.306 ( 0.000 3.944 2.780) 4.825 1.318 ( 0.000 -0.674 2.121) 2.225 1.319 ( 0.000 1.527 6.024) 6.214 1.492 ( 0.000 4.488 0.364) 4.503 1.500 ( 0.000 3.522 -1.086) 3.686 1.565 ( 0.000 2.453 3.894) 4.602 1.623 ( 0.000 -3.564 2.402) 4.298 1.647 ( 0.000 5.114 -1.168) 5.245 1.652 ( 0.000 4.596 -0.098) 4.597 1.784 ( 0.000 -2.673 -0.586) 2.737 1.831 ( 0.000 -7.384 -4.034) 8.414 1.935 ( 0.000 5.603 -1.277) 5.746 2.068 ( 0.000 -4.281 -8.037) 9.106 2.115 ( 0.000 -4.924 -0.365) 4.938 2.168 ( 0.000 -7.025 -2.880) 7.593 2.444 ( 0.000 3.106 2.764) 4.158 2.462 ( 0.000 1.610 1.059) 1.927 2.484 ( 0.000 2.009 1.559) 2.543 2.486 ( 0.000 1.485 2.171) 2.630 2.578 ( 0.000 1.640 0.694) 1.781 2.624 ( 0.000 -2.466 -3.072) 3.939 2.675 ( 0.000 2.486 3.099) 3.973 2.704 ( 0.000 0.201 -0.052) 0.208 2.793 ( 0.000 0.209 0.596) 0.631 2.796 ( 0.000 -0.391 0.600) 0.716 3.031 ( 0.000 4.738 -0.182) 4.741 3.067 ( 0.000 1.359 -3.056) 3.344 3.114 ( 0.000 1.423 -0.084) 1.426 3.124 ( 0.000 0.443 -0.877) 0.983 3.237 ( 0.000 0.694 1.046) 1.255 3.258 ( 0.000 -1.165 -0.808) 1.418 3.415 ( 0.000 -0.155 3.892) 3.895 3.442 ( 0.000 -2.638 0.977) 2.813 3.541 ( 0.000 0.292 -0.300) 0.419 3.568 ( 0.000 -2.202 -2.645) 3.442 3.776 ( 0.000 1.339 0.536) 1.442 3.782 ( 0.000 1.217 0.002) 1.217 3.806 ( 0.000 -1.773 0.358) 1.808 3.810 ( 0.000 -1.674 -0.039) 1.674 6.127 ( 0.000 6.441 22.768) 23.661 6.176 ( 0.000 -1.013 26.703) 26.723 6.401 ( 0.000 19.433 -4.368) 19.918 6.471 ( 0.000 10.407 11.740) 15.689 6.637 ( 0.000 13.161 8.973) 15.929 6.652 ( 0.000 8.522 -15.054) 17.298 7.059 ( 0.000 -2.862 -8.799) 9.253 7.196 ( 0.000 -10.645 -14.188) 17.737 7.692 ( 0.000 -16.064 3.577) 16.457 7.729 ( 0.000 -14.360 -0.709) 14.377 7.775 ( 0.000 0.777 -4.877) 4.938 7.830 ( 0.000 -6.809 -9.440) 11.639 ======================= Grid point 120 (46/48) ======================= q-point: ( 0.17 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 6.739 -4.890 -10.277) 13.226 0.331 ( 6.119 -6.544 -11.878) 14.878 0.718 ( 0.528 2.423 -1.665) 2.987 0.740 ( -0.065 -0.069 -3.708) 3.709 0.862 ( 5.234 -5.281 1.597) 7.604 0.892 ( 5.806 -7.867 -1.672) 9.920 1.039 ( -1.951 2.643 0.903) 3.407 1.071 ( 0.481 -0.956 -2.440) 2.665 1.176 ( -6.509 3.571 3.081) 8.038 1.200 ( -4.383 3.321 0.486) 5.520 1.253 ( -3.792 1.611 7.124) 8.230 1.327 ( -0.621 -2.590 -0.077) 2.665 1.425 ( -4.943 2.680 1.967) 5.957 1.457 ( -3.419 -0.335 -0.197) 3.441 1.563 ( 1.074 4.222 4.699) 6.408 1.592 ( -2.111 0.382 2.988) 3.678 1.649 ( -7.515 -3.541 -1.866) 8.515 1.693 ( -5.346 -5.543 -2.979) 8.257 1.752 ( 3.958 3.140 -6.131) 7.945 1.788 ( 5.901 1.215 -6.503) 8.865 2.010 ( 6.445 8.018 5.300) 11.572 2.146 ( 5.689 -1.305 -5.477) 8.004 2.224 ( 7.407 -5.151 1.842) 9.208 2.287 ( 6.792 -6.637 -2.876) 9.923 2.413 ( -1.539 2.533 2.178) 3.678 2.422 ( -4.483 2.388 2.001) 5.460 2.457 ( -2.755 1.763 2.370) 4.039 2.472 ( -1.580 2.285 0.725) 2.872 2.519 ( -5.859 -0.730 1.038) 5.995 2.552 ( -5.535 -2.972 -1.419) 6.440 2.576 ( -5.738 2.112 -0.427) 6.129 2.598 ( -5.414 0.277 -2.702) 6.057 2.857 ( 3.448 1.802 1.590) 4.202 2.876 ( 4.106 -0.042 0.322) 4.119 3.006 ( -1.821 3.267 -0.562) 3.782 3.029 ( -2.080 0.959 -2.204) 3.178 3.138 ( 1.139 2.857 -0.105) 3.078 3.148 ( 1.393 1.805 -0.950) 2.470 3.292 ( 2.941 1.052 1.599) 3.509 3.307 ( 2.588 -0.177 0.217) 2.603 3.405 ( 0.140 -0.322 2.296) 2.323 3.430 ( -0.624 -2.183 -0.548) 2.335 3.507 ( -1.702 -1.144 0.784) 2.195 3.531 ( -2.471 -3.007 -1.631) 4.220 3.804 ( 2.433 2.238 0.733) 3.386 3.811 ( 2.341 2.073 -0.034) 3.127 3.865 ( 5.317 -3.128 0.818) 6.223 3.871 ( 4.932 -3.118 0.191) 5.838 5.764 ( -23.631 2.215 23.181) 33.177 5.793 ( -24.877 -1.254 24.601) 35.009 6.202 ( -20.594 8.887 -19.373) 29.637 6.283 ( -24.759 -2.311 -24.114) 34.638 6.593 ( 2.755 32.813 5.051) 33.314 6.677 ( -1.007 27.837 -4.130) 28.160 7.159 ( 11.342 -11.033 13.529) 20.818 7.335 ( 6.253 -22.642 -4.000) 23.828 7.752 ( 5.365 -8.166 1.361) 9.865 7.753 ( 2.988 -10.684 1.420) 11.185 7.905 ( 6.898 -2.844 -4.731) 8.835 7.948 ( 9.281 -5.311 -6.260) 12.391 ======================= Grid point 121 (47/48) ======================= q-point: ( 0.33 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 7.707 -4.810 -4.101) 9.967 0.493 ( 8.417 -5.651 -4.356) 11.034 0.717 ( -1.800 1.334 -2.319) 3.224 0.723 ( -1.986 0.581 -2.631) 3.347 0.923 ( -2.564 0.347 2.918) 3.900 0.958 ( 2.627 -2.927 3.681) 5.387 0.991 ( -2.830 3.663 -2.092) 5.080 1.046 ( 2.696 -1.467 -2.893) 4.218 1.116 ( -1.998 -1.166 4.751) 5.284 1.144 ( -0.277 -3.197 2.999) 4.393 1.241 ( 2.033 3.026 1.063) 3.797 1.310 ( -3.135 1.099 -4.075) 5.258 1.355 ( -0.328 -2.063 2.978) 3.638 1.395 ( -1.688 -0.054 0.160) 1.696 1.450 ( -6.354 -2.674 -2.188) 7.232 1.492 ( -4.452 -6.362 -5.561) 9.551 1.621 ( 3.255 3.388 4.404) 6.440 1.685 ( 2.064 -3.025 0.472) 3.693 1.823 ( 0.524 3.592 -3.149) 4.806 1.869 ( 0.654 -0.651 -5.777) 5.850 2.162 ( 6.424 8.880 6.479) 12.732 2.236 ( 1.336 3.535 -0.679) 3.839 2.269 ( -5.507 3.307 0.227) 6.428 2.316 ( -3.573 1.962 -2.870) 4.985 2.347 ( -5.997 -3.171 0.403) 6.795 2.367 ( 1.991 -3.403 2.256) 4.543 2.391 ( -4.178 -0.241 -2.991) 5.144 2.408 ( -1.186 -1.599 -1.695) 2.615 2.439 ( -1.213 1.091 1.063) 1.948 2.479 ( -0.297 -1.197 0.607) 1.375 2.484 ( -0.989 0.636 -3.312) 3.515 2.529 ( -1.072 -2.150 -3.489) 4.236 2.908 ( 1.537 4.135 1.519) 4.666 2.940 ( 1.831 2.478 -1.225) 3.316 2.975 ( -0.650 1.502 0.346) 1.672 2.995 ( -1.552 1.117 -1.202) 2.259 3.154 ( 0.780 3.644 0.686) 3.789 3.170 ( 0.704 2.971 -0.777) 3.151 3.284 ( -2.407 -0.430 1.210) 2.728 3.298 ( -2.415 -1.013 -0.111) 2.621 3.445 ( 2.011 0.059 1.642) 2.597 3.453 ( 1.876 -0.221 0.725) 2.023 3.493 ( -0.127 -3.717 1.142) 3.890 3.504 ( 0.353 -4.209 0.166) 4.227 3.872 ( 3.452 4.352 1.365) 5.720 3.881 ( 3.863 4.452 0.656) 5.931 3.982 ( 5.156 -5.512 2.498) 7.950 4.002 ( 5.966 -6.652 0.901) 8.981 5.332 ( -13.807 0.767 10.277) 17.229 5.344 ( -13.743 -0.402 10.418) 17.250 5.669 ( -24.787 2.200 -22.631) 33.636 5.700 ( -26.112 -1.330 -24.331) 35.716 6.641 ( 1.608 39.353 1.713) 39.423 6.666 ( -0.019 38.657 -1.337) 38.680 7.345 ( 4.675 -27.766 6.519) 28.902 7.397 ( 0.541 -32.067 -0.002) 32.071 7.838 ( 5.368 1.990 3.912) 6.934 7.896 ( 5.726 0.754 0.591) 5.805 8.031 ( 4.045 -5.705 1.030) 7.069 8.086 ( 3.111 -7.741 -2.726) 8.777 ======================= Grid point 122 (48/48) ======================= q-point: (-0.50 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -5.554 -3.072 -0.352) 6.357 0.629 ( 5.554 -3.072 -0.352) 6.357 0.647 ( -5.106 -4.208 -2.306) 7.007 0.647 ( 5.106 -4.208 -2.306) 7.007 0.922 ( -2.666 7.371 3.529) 8.596 0.922 ( 2.666 7.371 3.529) 8.596 1.018 ( -3.263 -1.344 0.326) 3.544 1.018 ( 3.263 -1.344 0.326) 3.544 1.163 ( -4.984 -0.714 1.915) 5.387 1.163 ( 4.984 -0.714 1.915) 5.387 1.241 ( -4.645 -5.492 -4.106) 8.282 1.241 ( 4.645 -5.492 -4.106) 8.282 1.354 ( -2.421 2.245 2.084) 3.905 1.354 ( 2.421 2.245 2.084) 3.905 1.435 ( -2.588 -5.351 -3.149) 6.727 1.435 ( 2.588 -5.351 -3.149) 6.727 1.726 ( -4.866 4.061 -0.052) 6.338 1.726 ( 4.866 4.061 -0.052) 6.338 1.797 ( -4.638 -3.099 0.472) 5.598 1.797 ( 4.638 -3.099 0.472) 5.598 2.215 ( -1.208 3.849 -2.807) 4.914 2.215 ( 1.208 3.849 -2.807) 4.914 2.243 ( -0.808 2.879 -3.585) 4.669 2.243 ( 0.808 2.879 -3.585) 4.669 2.323 ( -2.065 1.045 -0.871) 2.472 2.323 ( 2.065 1.045 -0.871) 2.472 2.378 ( -1.583 -0.865 -0.617) 1.906 2.378 ( 1.583 -0.865 -0.617) 1.906 2.442 ( -0.860 3.522 -0.948) 3.747 2.442 ( 0.860 3.522 -0.948) 3.747 2.523 ( -1.236 -5.506 0.287) 5.650 2.523 ( 1.236 -5.506 0.287) 5.650 2.947 ( -2.183 4.622 0.678) 5.156 2.947 ( 2.183 4.622 0.678) 5.156 2.967 ( -0.564 2.283 -0.747) 2.467 2.967 ( 0.564 2.283 -0.747) 2.467 3.175 ( -0.537 3.466 -0.045) 3.507 3.175 ( 0.537 3.466 -0.045) 3.507 3.255 ( -0.712 -3.107 0.187) 3.193 3.255 ( 0.712 -3.107 0.187) 3.193 3.469 ( -0.313 0.111 1.580) 1.614 3.469 ( 0.313 0.111 1.580) 1.614 3.504 ( -0.595 -4.083 1.481) 4.384 3.504 ( 0.595 -4.083 1.481) 4.384 3.925 ( -0.591 6.218 2.179) 6.616 3.925 ( 0.591 6.218 2.179) 6.616 4.060 ( -1.171 -8.193 3.416) 8.953 4.060 ( 1.171 -8.193 3.416) 8.953 5.277 ( -9.040 1.045 -10.597) 13.968 5.277 ( 9.040 1.045 -10.597) 13.968 5.293 ( -9.036 -0.525 -10.594) 13.934 5.293 ( 9.036 -0.525 -10.594) 13.934 6.663 ( -0.474 41.264 0.175) 41.267 6.663 ( 0.474 41.264 0.175) 41.267 7.392 ( -0.787 -34.056 1.348) 34.092 7.392 ( 0.787 -34.056 1.348) 34.092 7.935 ( -2.290 6.865 1.747) 7.444 7.935 ( 2.290 6.865 1.747) 7.444 8.092 ( -1.850 -9.820 1.710) 10.138 8.092 ( 1.850 -9.820 1.710) 10.138 =================== 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 3/12600 10.0 3.222 4.397 3.436 0.000 0.000 -0.000 3/12600 20.0 1.498 1.823 1.488 0.000 0.000 -0.000 3/12600 30.0 1.057 1.217 1.029 0.000 0.000 -0.000 3/12600 40.0 0.842 0.941 0.815 0.000 0.000 -0.000 3/12600 50.0 0.713 0.779 0.689 0.000 0.000 -0.000 3/12600 60.0 0.625 0.672 0.603 0.000 0.000 -0.000 3/12600 70.0 0.560 0.595 0.540 0.000 0.000 -0.000 3/12600 80.0 0.508 0.536 0.490 0.000 0.000 -0.000 3/12600 90.0 0.466 0.488 0.449 0.000 0.000 -0.000 3/12600 100.0 0.430 0.449 0.415 0.000 0.000 -0.000 3/12600 110.0 0.399 0.415 0.385 0.000 0.000 -0.000 3/12600 120.0 0.372 0.386 0.359 0.000 0.000 -0.000 3/12600 130.0 0.348 0.361 0.336 0.000 0.000 -0.000 3/12600 140.0 0.327 0.339 0.316 0.000 0.000 -0.000 3/12600 150.0 0.309 0.320 0.298 0.000 0.000 -0.000 3/12600 160.0 0.292 0.302 0.282 0.000 0.000 -0.000 3/12600 170.0 0.277 0.286 0.267 0.000 0.000 -0.000 3/12600 180.0 0.263 0.272 0.254 0.000 0.000 -0.000 3/12600 190.0 0.251 0.259 0.242 0.000 0.000 -0.000 3/12600 200.0 0.239 0.247 0.231 0.000 0.000 -0.000 3/12600 210.0 0.229 0.236 0.221 0.000 0.000 -0.000 3/12600 220.0 0.219 0.226 0.211 0.000 0.000 -0.000 3/12600 230.0 0.210 0.217 0.203 0.000 0.000 -0.000 3/12600 240.0 0.202 0.209 0.195 0.000 0.000 -0.000 3/12600 250.0 0.195 0.201 0.188 0.000 0.000 -0.000 3/12600 260.0 0.188 0.194 0.181 0.000 0.000 -0.000 3/12600 270.0 0.181 0.187 0.175 0.000 0.000 -0.000 3/12600 280.0 0.175 0.181 0.169 0.000 0.000 -0.000 3/12600 290.0 0.169 0.175 0.163 0.000 0.000 -0.000 3/12600 300.0 0.164 0.169 0.158 0.000 0.000 -0.000 3/12600 310.0 0.159 0.164 0.153 0.000 0.000 -0.000 3/12600 320.0 0.154 0.159 0.148 0.000 0.000 -0.000 3/12600 330.0 0.149 0.154 0.144 0.000 0.000 -0.000 3/12600 340.0 0.145 0.150 0.140 0.000 0.000 -0.000 3/12600 350.0 0.141 0.146 0.136 0.000 0.000 -0.000 3/12600 360.0 0.137 0.142 0.132 0.000 0.000 -0.000 3/12600 370.0 0.134 0.138 0.129 0.000 0.000 -0.000 3/12600 380.0 0.130 0.135 0.126 0.000 0.000 -0.000 3/12600 390.0 0.127 0.131 0.123 0.000 0.000 -0.000 3/12600 400.0 0.124 0.128 0.120 0.000 0.000 -0.000 3/12600 410.0 0.121 0.125 0.117 0.000 0.000 -0.000 3/12600 420.0 0.118 0.122 0.114 0.000 0.000 -0.000 3/12600 430.0 0.116 0.119 0.111 0.000 0.000 -0.000 3/12600 440.0 0.113 0.117 0.109 0.000 0.000 -0.000 3/12600 450.0 0.111 0.114 0.107 0.000 0.000 -0.000 3/12600 460.0 0.108 0.112 0.104 0.000 0.000 -0.000 3/12600 470.0 0.106 0.109 0.102 0.000 0.000 -0.000 3/12600 480.0 0.104 0.107 0.100 0.000 0.000 -0.000 3/12600 490.0 0.102 0.105 0.098 0.000 0.000 -0.000 3/12600 500.0 0.100 0.103 0.096 0.000 0.000 -0.000 3/12600 510.0 0.098 0.101 0.094 0.000 0.000 -0.000 3/12600 520.0 0.096 0.099 0.092 0.000 0.000 -0.000 3/12600 530.0 0.094 0.097 0.091 0.000 0.000 -0.000 3/12600 540.0 0.092 0.095 0.089 0.000 0.000 -0.000 3/12600 550.0 0.091 0.094 0.088 0.000 0.000 -0.000 3/12600 560.0 0.089 0.092 0.086 0.000 0.000 -0.000 3/12600 570.0 0.088 0.090 0.084 0.000 0.000 -0.000 3/12600 580.0 0.086 0.089 0.083 0.000 0.000 -0.000 3/12600 590.0 0.085 0.087 0.082 0.000 0.000 -0.000 3/12600 600.0 0.083 0.086 0.080 0.000 0.000 -0.000 3/12600 610.0 0.082 0.085 0.079 0.000 0.000 -0.000 3/12600 620.0 0.081 0.083 0.078 0.000 0.000 -0.000 3/12600 630.0 0.079 0.082 0.077 0.000 0.000 -0.000 3/12600 640.0 0.078 0.081 0.075 0.000 0.000 -0.000 3/12600 650.0 0.077 0.079 0.074 0.000 0.000 -0.000 3/12600 660.0 0.076 0.078 0.073 0.000 0.000 -0.000 3/12600 670.0 0.075 0.077 0.072 0.000 0.000 -0.000 3/12600 680.0 0.074 0.076 0.071 0.000 0.000 -0.000 3/12600 690.0 0.073 0.075 0.070 0.000 0.000 -0.000 3/12600 700.0 0.072 0.074 0.069 0.000 0.000 -0.000 3/12600 710.0 0.071 0.073 0.068 0.000 0.000 -0.000 3/12600 720.0 0.070 0.072 0.067 0.000 0.000 -0.000 3/12600 730.0 0.069 0.071 0.066 0.000 0.000 -0.000 3/12600 740.0 0.068 0.070 0.065 0.000 0.000 -0.000 3/12600 750.0 0.067 0.069 0.064 0.000 0.000 -0.000 3/12600 760.0 0.066 0.068 0.064 0.000 0.000 -0.000 3/12600 770.0 0.065 0.067 0.063 0.000 0.000 -0.000 3/12600 780.0 0.064 0.066 0.062 0.000 0.000 -0.000 3/12600 790.0 0.063 0.066 0.061 0.000 0.000 -0.000 3/12600 800.0 0.063 0.065 0.060 0.000 0.000 -0.000 3/12600 810.0 0.062 0.064 0.060 0.000 0.000 -0.000 3/12600 820.0 0.061 0.063 0.059 0.000 0.000 -0.000 3/12600 830.0 0.060 0.062 0.058 0.000 0.000 -0.000 3/12600 840.0 0.060 0.062 0.058 0.000 0.000 -0.000 3/12600 850.0 0.059 0.061 0.057 0.000 0.000 -0.000 3/12600 860.0 0.058 0.060 0.056 0.000 0.000 -0.000 3/12600 870.0 0.058 0.060 0.056 0.000 0.000 -0.000 3/12600 880.0 0.057 0.059 0.055 0.000 0.000 -0.000 3/12600 890.0 0.056 0.058 0.054 0.000 0.000 -0.000 3/12600 900.0 0.056 0.058 0.054 0.000 0.000 -0.000 3/12600 910.0 0.055 0.057 0.053 0.000 0.000 -0.000 3/12600 920.0 0.055 0.056 0.053 0.000 0.000 -0.000 3/12600 930.0 0.054 0.056 0.052 0.000 0.000 -0.000 3/12600 940.0 0.053 0.055 0.051 0.000 0.000 -0.000 3/12600 950.0 0.053 0.055 0.051 0.000 0.000 -0.000 3/12600 960.0 0.052 0.054 0.050 0.000 0.000 -0.000 3/12600 970.0 0.052 0.053 0.050 0.000 0.000 -0.000 3/12600 980.0 0.051 0.053 0.049 0.000 0.000 -0.000 3/12600 990.0 0.051 0.052 0.049 0.000 0.000 -0.000 3/12600 1000.0 0.050 0.052 0.048 0.000 0.000 -0.000 3/12600 Thermal conductivity related properties were written into "kappa-m657.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 00:05:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|