----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:16:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.495937170986904 0.000000000000000 0.000000000000000 b -3.247968585493452 5.625646611462278 0.000000000000000 c 0.000000000000000 0.000000000000000 13.424523389999999 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.66596178470765 30.974 2 P 0.66666666666667 0.33333333333333 0.83403821529235 30.974 3 P 0.33333333333333 0.66666666666667 0.33403821529235 30.974 4 P 0.33333333333333 0.66666666666667 0.16596178470765 30.974 *5 Se 0.66041658999202 0.67517266271910 0.11668485192027 78.960 6 Se 0.32482733728090 0.98524392727292 0.11668485192027 78.960 7 Se 0.01475607272708 0.33958341000798 0.11668485192027 78.960 8 Se 0.01475607272708 0.67517266271910 0.38331514807973 78.960 9 Se 0.66041658999202 0.98524392727292 0.38331514807973 78.960 10 Se 0.32482733728090 0.33958341000798 0.38331514807973 78.960 11 Se 0.33958341000798 0.32482733728090 0.88331514807973 78.960 12 Se 0.67517266271910 0.01475607272708 0.88331514807973 78.960 13 Se 0.98524392727292 0.66041658999202 0.88331514807973 78.960 14 Se 0.98524392727292 0.32482733728090 0.61668485192027 78.960 15 Se 0.33958341000798 0.01475607272708 0.61668485192027 78.960 16 Se 0.67517266271910 0.66041658999202 0.61668485192027 78.960 *17 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 18 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 *19 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 20 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.495937170986904 0.000000000000000 0.000000000000000 b -3.247968585493452 5.625646611462278 0.000000000000000 c 0.000000000000000 0.000000000000000 13.424523389999999 Atomic positions (fractional): *1 P 0.66666666666667 0.33333333333333 0.66596178470765 30.974 > 1 2 P 0.66666666666667 0.33333333333333 0.83403821529235 30.974 > 2 3 P 0.33333333333333 0.66666666666667 0.33403821529235 30.974 > 3 4 P 0.33333333333333 0.66666666666667 0.16596178470765 30.974 > 4 *5 Se 0.66041658999202 0.67517266271910 0.11668485192027 78.960 > 5 6 Se 0.32482733728090 0.98524392727292 0.11668485192027 78.960 > 6 7 Se 0.01475607272708 0.33958341000798 0.11668485192027 78.960 > 7 8 Se 0.01475607272708 0.67517266271910 0.38331514807973 78.960 > 8 9 Se 0.66041658999202 0.98524392727292 0.38331514807973 78.960 > 9 10 Se 0.32482733728090 0.33958341000798 0.38331514807973 78.960 > 10 11 Se 0.33958341000798 0.32482733728090 0.88331514807973 78.960 > 11 12 Se 0.67517266271910 0.01475607272708 0.88331514807973 78.960 > 12 13 Se 0.98524392727292 0.66041658999202 0.88331514807973 78.960 > 13 14 Se 0.98524392727292 0.32482733728090 0.61668485192027 78.960 > 14 15 Se 0.33958341000798 0.01475607272708 0.61668485192027 78.960 > 15 16 Se 0.67517266271910 0.66041658999202 0.61668485192027 78.960 > 16 *17 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 > 17 18 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 > 18 *19 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 > 19 20 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.991874341973809 0.000000000000000 0.000000000000000 b -6.495937170986904 11.251293222924556 0.000000000000000 c 0.000000000000000 0.000000000000000 13.424523389999999 Atomic positions (fractional): *1 P 0.33333333333333 0.16666666666667 0.66596178470765 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.66596178470765 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.66596178470765 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.66596178470765 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.83403821529235 30.974 > 2 6 P 0.83333333333333 0.16666666666667 0.83403821529235 30.974 > 2 7 P 0.33333333333333 0.66666666666667 0.83403821529235 30.974 > 2 8 P 0.83333333333333 0.66666666666667 0.83403821529235 30.974 > 2 9 P 0.16666666666667 0.33333333333333 0.33403821529235 30.974 > 3 10 P 0.66666666666667 0.33333333333333 0.33403821529235 30.974 > 3 11 P 0.16666666666667 0.83333333333333 0.33403821529235 30.974 > 3 12 P 0.66666666666667 0.83333333333333 0.33403821529235 30.974 > 3 13 P 0.16666666666667 0.33333333333333 0.16596178470765 30.974 > 4 14 P 0.66666666666667 0.33333333333333 0.16596178470765 30.974 > 4 15 P 0.16666666666667 0.83333333333333 0.16596178470765 30.974 > 4 16 P 0.66666666666667 0.83333333333333 0.16596178470765 30.974 > 4 *17 Se 0.33020829499601 0.33758633135955 0.11668485192027 78.960 > 5 18 Se 0.83020829499601 0.33758633135955 0.11668485192027 78.960 > 5 19 Se 0.33020829499601 0.83758633135955 0.11668485192027 78.960 > 5 20 Se 0.83020829499601 0.83758633135955 0.11668485192027 78.960 > 5 21 Se 0.16241366864045 0.49262196363646 0.11668485192027 78.960 > 6 22 Se 0.66241366864045 0.49262196363646 0.11668485192027 78.960 > 6 23 Se 0.16241366864045 0.99262196363646 0.11668485192027 78.960 > 6 24 Se 0.66241366864045 0.99262196363646 0.11668485192027 78.960 > 6 25 Se 0.00737803636354 0.16979170500399 0.11668485192027 78.960 > 7 26 Se 0.50737803636354 0.16979170500399 0.11668485192027 78.960 > 7 27 Se 0.00737803636354 0.66979170500399 0.11668485192027 78.960 > 7 28 Se 0.50737803636354 0.66979170500399 0.11668485192027 78.960 > 7 29 Se 0.00737803636354 0.33758633135955 0.38331514807973 78.960 > 8 30 Se 0.50737803636354 0.33758633135955 0.38331514807973 78.960 > 8 31 Se 0.00737803636354 0.83758633135955 0.38331514807973 78.960 > 8 32 Se 0.50737803636354 0.83758633135955 0.38331514807973 78.960 > 8 33 Se 0.33020829499601 0.49262196363646 0.38331514807973 78.960 > 9 34 Se 0.83020829499601 0.49262196363646 0.38331514807973 78.960 > 9 35 Se 0.33020829499601 0.99262196363646 0.38331514807973 78.960 > 9 36 Se 0.83020829499601 0.99262196363646 0.38331514807973 78.960 > 9 37 Se 0.16241366864045 0.16979170500399 0.38331514807973 78.960 > 10 38 Se 0.66241366864045 0.16979170500399 0.38331514807973 78.960 > 10 39 Se 0.16241366864045 0.66979170500399 0.38331514807973 78.960 > 10 40 Se 0.66241366864045 0.66979170500399 0.38331514807973 78.960 > 10 41 Se 0.16979170500399 0.16241366864045 0.88331514807973 78.960 > 11 42 Se 0.66979170500399 0.16241366864045 0.88331514807973 78.960 > 11 43 Se 0.16979170500399 0.66241366864045 0.88331514807973 78.960 > 11 44 Se 0.66979170500399 0.66241366864045 0.88331514807973 78.960 > 11 45 Se 0.33758633135955 0.00737803636354 0.88331514807973 78.960 > 12 46 Se 0.83758633135955 0.00737803636354 0.88331514807973 78.960 > 12 47 Se 0.33758633135955 0.50737803636354 0.88331514807973 78.960 > 12 48 Se 0.83758633135955 0.50737803636354 0.88331514807973 78.960 > 12 49 Se 0.49262196363646 0.33020829499601 0.88331514807973 78.960 > 13 50 Se 0.99262196363646 0.33020829499601 0.88331514807973 78.960 > 13 51 Se 0.49262196363646 0.83020829499601 0.88331514807973 78.960 > 13 52 Se 0.99262196363646 0.83020829499601 0.88331514807973 78.960 > 13 53 Se 0.49262196363646 0.16241366864045 0.61668485192027 78.960 > 14 54 Se 0.99262196363646 0.16241366864045 0.61668485192027 78.960 > 14 55 Se 0.49262196363646 0.66241366864045 0.61668485192027 78.960 > 14 56 Se 0.99262196363646 0.66241366864045 0.61668485192027 78.960 > 14 57 Se 0.16979170500399 0.00737803636354 0.61668485192027 78.960 > 15 58 Se 0.66979170500399 0.00737803636354 0.61668485192027 78.960 > 15 59 Se 0.16979170500399 0.50737803636354 0.61668485192027 78.960 > 15 60 Se 0.66979170500399 0.50737803636354 0.61668485192027 78.960 > 15 61 Se 0.33758633135955 0.33020829499601 0.61668485192027 78.960 > 16 62 Se 0.83758633135955 0.33020829499601 0.61668485192027 78.960 > 16 63 Se 0.33758633135955 0.83020829499601 0.61668485192027 78.960 > 16 64 Se 0.83758633135955 0.83020829499601 0.61668485192027 78.960 > 16 *65 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 17 66 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 17 67 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 17 68 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 17 69 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 18 70 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 18 71 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 18 72 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 18 *73 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 > 19 74 Tm 0.50000000000000 0.00000000000000 0.75000000000000 168.934 > 19 75 Tm 0.00000000000000 0.50000000000000 0.75000000000000 168.934 > 19 76 Tm 0.50000000000000 0.50000000000000 0.75000000000000 168.934 > 19 77 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 > 20 78 Tm 0.50000000000000 0.00000000000000 0.25000000000000 168.934 > 20 79 Tm 0.00000000000000 0.50000000000000 0.25000000000000 168.934 > 20 80 Tm 0.50000000000000 0.50000000000000 0.25000000000000 168.934 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7166323 -0.0000000 0.0000000 0.0000000 9.7166323 0.0000000 0.0000000 0.0000000 6.4889275 -------------------------- Born effective charges -------------------------- 1 P 2.7700266 0.3992530 0.0000000 -0.3992530 2.7700266 0.0000000 -0.0000000 -0.0000000 0.3643421 2 P 2.7700266 -0.3992530 0.0000000 0.3992530 2.7700266 0.0000000 -0.0000000 -0.0000000 0.3643421 3 P 2.7700266 0.3992530 0.0000000 -0.3992530 2.7700266 0.0000000 -0.0000000 -0.0000000 0.3643421 4 P 2.7700266 -0.3992530 0.0000000 0.3992530 2.7700266 0.0000000 -0.0000000 -0.0000000 0.3643421 5 Se -2.1417970 -0.3931403 -0.1772858 -0.3743263 -1.5076965 -0.1569594 -0.0033157 -0.0456068 -0.5832565 6 Se -1.9985444 0.4570333 0.2245737 0.4758472 -1.6509491 -0.0750543 0.0411545 0.0199319 -0.5832565 7 Se -1.3338988 -0.0921139 -0.0472879 -0.0733000 -2.3155947 0.2320137 -0.0378388 0.0256749 -0.5832565 8 Se -2.1417970 0.3931403 -0.1772858 0.3743263 -1.5076965 0.1569594 -0.0033157 0.0456068 -0.5832565 9 Se -1.9985444 -0.4570333 0.2245737 -0.4758472 -1.6509491 0.0750543 0.0411545 -0.0199319 -0.5832565 10 Se -1.3338988 0.0921139 -0.0472879 0.0733000 -2.3155947 -0.2320137 -0.0378388 -0.0256749 -0.5832565 11 Se -2.1417970 -0.3931403 -0.1772858 -0.3743263 -1.5076965 -0.1569594 -0.0033157 -0.0456068 -0.5832565 12 Se -1.9985444 0.4570333 0.2245737 0.4758472 -1.6509491 -0.0750543 0.0411545 0.0199319 -0.5832565 13 Se -1.3338988 -0.0921139 -0.0472879 -0.0733000 -2.3155947 0.2320137 -0.0378388 0.0256749 -0.5832565 14 Se -2.1417970 0.3931403 -0.1772858 0.3743263 -1.5076965 0.1569594 -0.0033157 0.0456068 -0.5832565 15 Se -1.9985444 -0.4570333 0.2245737 -0.4758472 -1.6509491 0.0750543 0.0411545 -0.0199319 -0.5832565 16 Se -1.3338988 0.0921139 -0.0472879 0.0733000 -2.3155947 -0.2320137 -0.0378388 -0.0256749 -0.5832565 17 Ag 1.6028337 0.0000000 0.0000000 0.0000000 1.6028337 0.0000000 -0.0000000 -0.0000000 0.9233963 18 Ag 1.6028337 0.0000000 0.0000000 0.0000000 1.6028337 0.0000000 -0.0000000 -0.0000000 0.9233963 19 Tm 3.8055936 -0.0000000 0.0000000 0.0000000 3.8055936 0.0000000 -0.0000000 -0.0000000 1.8474585 20 Tm 3.8055936 -0.0000000 0.0000000 0.0000000 3.8055936 0.0000000 -0.0000000 -0.0000000 1.8474585 ---------------------------------------------------------------------------- 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: 654 Number of blocks in projector: 320 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 13 --- Eigsh_solver_block: 1 / 13 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 13 --- Block_size: 246 Use standard eigh solver. --- Eigsh_solver_block: 3 / 13 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 4 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 13 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (94, 90), data: True |-- (246, 242), data: True |-- (304, 296), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 0.445 Solver_block: 200 / 240 - Time: 0.446 Solver_block: 240 / 240 - Time: 0.244 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.236 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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: 654 Number of blocks in projector: 320 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 13 --- Eigsh_solver_block: 1 / 13 --- Block_size: 304 Use standard eigh solver. --- Eigsh_solver_block: 2 / 13 --- Block_size: 246 Use standard eigh solver. --- Eigsh_solver_block: 3 / 13 --- Block_size: 94 Use standard eigh solver. --- Eigsh_solver_block: 4 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 12 / 13 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 13 / 13 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (654, 638), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (94, 90), data: True |-- (246, 242), data: True |-- (304, 296), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:16:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:16:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.495937170986904 0.000000000000000 0.000000000000000 b -3.247968585493452 5.625646611462278 0.000000000000000 c 0.000000000000000 0.000000000000000 13.424523389999999 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.66596178470765 30.974 2 P 0.66666666666667 0.33333333333333 0.83403821529235 30.974 3 P 0.33333333333333 0.66666666666667 0.33403821529235 30.974 4 P 0.33333333333333 0.66666666666667 0.16596178470765 30.974 5 Se 0.66041658999202 0.67517266271910 0.11668485192027 78.960 6 Se 0.32482733728090 0.98524392727292 0.11668485192027 78.960 7 Se 0.01475607272708 0.33958341000798 0.11668485192027 78.960 8 Se 0.01475607272708 0.67517266271910 0.38331514807973 78.960 9 Se 0.66041658999202 0.98524392727292 0.38331514807973 78.960 10 Se 0.32482733728090 0.33958341000798 0.38331514807973 78.960 11 Se 0.33958341000798 0.32482733728090 0.88331514807973 78.960 12 Se 0.67517266271910 0.01475607272708 0.88331514807973 78.960 13 Se 0.98524392727292 0.66041658999202 0.88331514807973 78.960 14 Se 0.98524392727292 0.32482733728090 0.61668485192027 78.960 15 Se 0.33958341000798 0.01475607272708 0.61668485192027 78.960 16 Se 0.67517266271910 0.66041658999202 0.61668485192027 78.960 17 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 18 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 19 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 20 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.991874341973809 0.000000000000000 0.000000000000000 b -6.495937170986904 11.251293222924556 0.000000000000000 c 0.000000000000000 0.000000000000000 13.424523389999999 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.66596178470765 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.66596178470765 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.66596178470765 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.66596178470765 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.83403821529235 30.974 > 5 6 P 0.83333333333333 0.16666666666667 0.83403821529235 30.974 > 5 7 P 0.33333333333333 0.66666666666667 0.83403821529235 30.974 > 5 8 P 0.83333333333333 0.66666666666667 0.83403821529235 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.33403821529235 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.33403821529235 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.33403821529235 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.33403821529235 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.16596178470765 30.974 > 13 14 P 0.66666666666667 0.33333333333333 0.16596178470765 30.974 > 13 15 P 0.16666666666667 0.83333333333333 0.16596178470765 30.974 > 13 16 P 0.66666666666667 0.83333333333333 0.16596178470765 30.974 > 13 17 Se 0.33020829499601 0.33758633135955 0.11668485192027 78.960 > 17 18 Se 0.83020829499601 0.33758633135955 0.11668485192027 78.960 > 17 19 Se 0.33020829499601 0.83758633135955 0.11668485192027 78.960 > 17 20 Se 0.83020829499601 0.83758633135955 0.11668485192027 78.960 > 17 21 Se 0.16241366864045 0.49262196363646 0.11668485192027 78.960 > 21 22 Se 0.66241366864045 0.49262196363646 0.11668485192027 78.960 > 21 23 Se 0.16241366864045 0.99262196363646 0.11668485192027 78.960 > 21 24 Se 0.66241366864045 0.99262196363646 0.11668485192027 78.960 > 21 25 Se 0.00737803636354 0.16979170500399 0.11668485192027 78.960 > 25 26 Se 0.50737803636354 0.16979170500399 0.11668485192027 78.960 > 25 27 Se 0.00737803636354 0.66979170500399 0.11668485192027 78.960 > 25 28 Se 0.50737803636354 0.66979170500399 0.11668485192027 78.960 > 25 29 Se 0.00737803636354 0.33758633135955 0.38331514807973 78.960 > 29 30 Se 0.50737803636354 0.33758633135955 0.38331514807973 78.960 > 29 31 Se 0.00737803636354 0.83758633135955 0.38331514807973 78.960 > 29 32 Se 0.50737803636354 0.83758633135955 0.38331514807973 78.960 > 29 33 Se 0.33020829499601 0.49262196363646 0.38331514807973 78.960 > 33 34 Se 0.83020829499601 0.49262196363646 0.38331514807973 78.960 > 33 35 Se 0.33020829499601 0.99262196363646 0.38331514807973 78.960 > 33 36 Se 0.83020829499601 0.99262196363646 0.38331514807973 78.960 > 33 37 Se 0.16241366864045 0.16979170500399 0.38331514807973 78.960 > 37 38 Se 0.66241366864045 0.16979170500399 0.38331514807973 78.960 > 37 39 Se 0.16241366864045 0.66979170500399 0.38331514807973 78.960 > 37 40 Se 0.66241366864045 0.66979170500399 0.38331514807973 78.960 > 37 41 Se 0.16979170500399 0.16241366864045 0.88331514807973 78.960 > 41 42 Se 0.66979170500399 0.16241366864045 0.88331514807973 78.960 > 41 43 Se 0.16979170500399 0.66241366864045 0.88331514807973 78.960 > 41 44 Se 0.66979170500399 0.66241366864045 0.88331514807973 78.960 > 41 45 Se 0.33758633135955 0.00737803636354 0.88331514807973 78.960 > 45 46 Se 0.83758633135955 0.00737803636354 0.88331514807973 78.960 > 45 47 Se 0.33758633135955 0.50737803636354 0.88331514807973 78.960 > 45 48 Se 0.83758633135955 0.50737803636354 0.88331514807973 78.960 > 45 49 Se 0.49262196363646 0.33020829499601 0.88331514807973 78.960 > 49 50 Se 0.99262196363646 0.33020829499601 0.88331514807973 78.960 > 49 51 Se 0.49262196363646 0.83020829499601 0.88331514807973 78.960 > 49 52 Se 0.99262196363646 0.83020829499601 0.88331514807973 78.960 > 49 53 Se 0.49262196363646 0.16241366864045 0.61668485192027 78.960 > 53 54 Se 0.99262196363646 0.16241366864045 0.61668485192027 78.960 > 53 55 Se 0.49262196363646 0.66241366864045 0.61668485192027 78.960 > 53 56 Se 0.99262196363646 0.66241366864045 0.61668485192027 78.960 > 53 57 Se 0.16979170500399 0.00737803636354 0.61668485192027 78.960 > 57 58 Se 0.66979170500399 0.00737803636354 0.61668485192027 78.960 > 57 59 Se 0.16979170500399 0.50737803636354 0.61668485192027 78.960 > 57 60 Se 0.66979170500399 0.50737803636354 0.61668485192027 78.960 > 57 61 Se 0.33758633135955 0.33020829499601 0.61668485192027 78.960 > 61 62 Se 0.83758633135955 0.33020829499601 0.61668485192027 78.960 > 61 63 Se 0.33758633135955 0.83020829499601 0.61668485192027 78.960 > 61 64 Se 0.83758633135955 0.83020829499601 0.61668485192027 78.960 > 61 65 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 65 66 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 65 67 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 65 68 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 65 69 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 69 70 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 69 71 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 69 72 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 69 73 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 > 73 74 Tm 0.50000000000000 0.00000000000000 0.75000000000000 168.934 > 73 75 Tm 0.00000000000000 0.50000000000000 0.75000000000000 168.934 > 73 76 Tm 0.50000000000000 0.50000000000000 0.75000000000000 168.934 > 73 77 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 > 77 78 Tm 0.50000000000000 0.00000000000000 0.25000000000000 168.934 > 77 79 Tm 0.00000000000000 0.50000000000000 0.25000000000000 168.934 > 77 80 Tm 0.50000000000000 0.50000000000000 0.25000000000000 168.934 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7166323 -0.0000000 0.0000000 0.0000000 9.7166323 0.0000000 0.0000000 0.0000000 6.4889275 -------------------------- Born effective charges -------------------------- 1 P 2.7700266 0.3992530 0.0000000 -0.3992530 2.7700266 0.0000000 -0.0000000 -0.0000000 0.3643421 2 P 2.7700266 -0.3992530 0.0000000 0.3992530 2.7700266 0.0000000 -0.0000000 -0.0000000 0.3643421 3 P 2.7700266 0.3992530 0.0000000 -0.3992530 2.7700266 0.0000000 -0.0000000 -0.0000000 0.3643421 4 P 2.7700266 -0.3992530 0.0000000 0.3992530 2.7700266 0.0000000 -0.0000000 -0.0000000 0.3643421 5 Se -2.1417970 -0.3931403 -0.1772858 -0.3743263 -1.5076965 -0.1569594 -0.0033157 -0.0456068 -0.5832565 6 Se -1.9985444 0.4570333 0.2245737 0.4758472 -1.6509491 -0.0750543 0.0411545 0.0199319 -0.5832565 7 Se -1.3338988 -0.0921139 -0.0472879 -0.0733000 -2.3155947 0.2320137 -0.0378388 0.0256749 -0.5832565 8 Se -2.1417970 0.3931403 -0.1772858 0.3743263 -1.5076965 0.1569594 -0.0033157 0.0456068 -0.5832565 9 Se -1.9985444 -0.4570333 0.2245737 -0.4758472 -1.6509491 0.0750543 0.0411545 -0.0199319 -0.5832565 10 Se -1.3338988 0.0921139 -0.0472879 0.0733000 -2.3155947 -0.2320137 -0.0378388 -0.0256749 -0.5832565 11 Se -2.1417970 -0.3931403 -0.1772858 -0.3743263 -1.5076965 -0.1569594 -0.0033157 -0.0456068 -0.5832565 12 Se -1.9985444 0.4570333 0.2245737 0.4758472 -1.6509491 -0.0750543 0.0411545 0.0199319 -0.5832565 13 Se -1.3338988 -0.0921139 -0.0472879 -0.0733000 -2.3155947 0.2320137 -0.0378388 0.0256749 -0.5832565 14 Se -2.1417970 0.3931403 -0.1772858 0.3743263 -1.5076965 0.1569594 -0.0033157 0.0456068 -0.5832565 15 Se -1.9985444 -0.4570333 0.2245737 -0.4758472 -1.6509491 0.0750543 0.0411545 -0.0199319 -0.5832565 16 Se -1.3338988 0.0921139 -0.0472879 0.0733000 -2.3155947 -0.2320137 -0.0378388 -0.0256749 -0.5832565 17 Ag 1.6028337 0.0000000 0.0000000 0.0000000 1.6028337 0.0000000 -0.0000000 -0.0000000 0.9233963 18 Ag 1.6028337 0.0000000 0.0000000 0.0000000 1.6028337 0.0000000 -0.0000000 -0.0000000 0.9233963 19 Tm 3.8055936 -0.0000000 0.0000000 0.0000000 3.8055936 0.0000000 -0.0000000 -0.0000000 1.8474585 20 Tm 3.8055936 -0.0000000 0.0000000 0.0000000 3.8055936 0.0000000 -0.0000000 -0.0000000 1.8474585 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000010 (yyy) 0.00000010 (yyy) 0.00000010 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000017 (yx) -0.00000017 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:16:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:16:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.495937170986904 0.000000000000000 0.000000000000000 b -3.247968585493452 5.625646611462278 0.000000000000000 c 0.000000000000000 0.000000000000000 13.424523389999999 Atomic positions (fractional): 1 P 0.66666666666667 0.33333333333333 0.66596178470765 30.974 2 P 0.66666666666667 0.33333333333333 0.83403821529235 30.974 3 P 0.33333333333333 0.66666666666667 0.33403821529235 30.974 4 P 0.33333333333333 0.66666666666667 0.16596178470765 30.974 5 Se 0.66041658999202 0.67517266271910 0.11668485192027 78.960 6 Se 0.32482733728090 0.98524392727292 0.11668485192027 78.960 7 Se 0.01475607272708 0.33958341000798 0.11668485192027 78.960 8 Se 0.01475607272708 0.67517266271910 0.38331514807973 78.960 9 Se 0.66041658999202 0.98524392727292 0.38331514807973 78.960 10 Se 0.32482733728090 0.33958341000798 0.38331514807973 78.960 11 Se 0.33958341000798 0.32482733728090 0.88331514807973 78.960 12 Se 0.67517266271910 0.01475607272708 0.88331514807973 78.960 13 Se 0.98524392727292 0.66041658999202 0.88331514807973 78.960 14 Se 0.98524392727292 0.32482733728090 0.61668485192027 78.960 15 Se 0.33958341000798 0.01475607272708 0.61668485192027 78.960 16 Se 0.67517266271910 0.66041658999202 0.61668485192027 78.960 17 Ag 0.33333333333333 0.66666666666667 0.75000000000000 107.868 18 Ag 0.66666666666667 0.33333333333333 0.25000000000000 107.868 19 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 20 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.991874341973809 0.000000000000000 0.000000000000000 b -6.495937170986904 11.251293222924556 0.000000000000000 c 0.000000000000000 0.000000000000000 13.424523389999999 Atomic positions (fractional): 1 P 0.33333333333333 0.16666666666667 0.66596178470765 30.974 > 1 2 P 0.83333333333333 0.16666666666667 0.66596178470765 30.974 > 1 3 P 0.33333333333333 0.66666666666667 0.66596178470765 30.974 > 1 4 P 0.83333333333333 0.66666666666667 0.66596178470765 30.974 > 1 5 P 0.33333333333333 0.16666666666667 0.83403821529235 30.974 > 5 6 P 0.83333333333333 0.16666666666667 0.83403821529235 30.974 > 5 7 P 0.33333333333333 0.66666666666667 0.83403821529235 30.974 > 5 8 P 0.83333333333333 0.66666666666667 0.83403821529235 30.974 > 5 9 P 0.16666666666667 0.33333333333333 0.33403821529235 30.974 > 9 10 P 0.66666666666667 0.33333333333333 0.33403821529235 30.974 > 9 11 P 0.16666666666667 0.83333333333333 0.33403821529235 30.974 > 9 12 P 0.66666666666667 0.83333333333333 0.33403821529235 30.974 > 9 13 P 0.16666666666667 0.33333333333333 0.16596178470765 30.974 > 13 14 P 0.66666666666667 0.33333333333333 0.16596178470765 30.974 > 13 15 P 0.16666666666667 0.83333333333333 0.16596178470765 30.974 > 13 16 P 0.66666666666667 0.83333333333333 0.16596178470765 30.974 > 13 17 Se 0.33020829499601 0.33758633135955 0.11668485192027 78.960 > 17 18 Se 0.83020829499601 0.33758633135955 0.11668485192027 78.960 > 17 19 Se 0.33020829499601 0.83758633135955 0.11668485192027 78.960 > 17 20 Se 0.83020829499601 0.83758633135955 0.11668485192027 78.960 > 17 21 Se 0.16241366864045 0.49262196363646 0.11668485192027 78.960 > 21 22 Se 0.66241366864045 0.49262196363646 0.11668485192027 78.960 > 21 23 Se 0.16241366864045 0.99262196363646 0.11668485192027 78.960 > 21 24 Se 0.66241366864045 0.99262196363646 0.11668485192027 78.960 > 21 25 Se 0.00737803636354 0.16979170500399 0.11668485192027 78.960 > 25 26 Se 0.50737803636354 0.16979170500399 0.11668485192027 78.960 > 25 27 Se 0.00737803636354 0.66979170500399 0.11668485192027 78.960 > 25 28 Se 0.50737803636354 0.66979170500399 0.11668485192027 78.960 > 25 29 Se 0.00737803636354 0.33758633135955 0.38331514807973 78.960 > 29 30 Se 0.50737803636354 0.33758633135955 0.38331514807973 78.960 > 29 31 Se 0.00737803636354 0.83758633135955 0.38331514807973 78.960 > 29 32 Se 0.50737803636354 0.83758633135955 0.38331514807973 78.960 > 29 33 Se 0.33020829499601 0.49262196363646 0.38331514807973 78.960 > 33 34 Se 0.83020829499601 0.49262196363646 0.38331514807973 78.960 > 33 35 Se 0.33020829499601 0.99262196363646 0.38331514807973 78.960 > 33 36 Se 0.83020829499601 0.99262196363646 0.38331514807973 78.960 > 33 37 Se 0.16241366864045 0.16979170500399 0.38331514807973 78.960 > 37 38 Se 0.66241366864045 0.16979170500399 0.38331514807973 78.960 > 37 39 Se 0.16241366864045 0.66979170500399 0.38331514807973 78.960 > 37 40 Se 0.66241366864045 0.66979170500399 0.38331514807973 78.960 > 37 41 Se 0.16979170500399 0.16241366864045 0.88331514807973 78.960 > 41 42 Se 0.66979170500399 0.16241366864045 0.88331514807973 78.960 > 41 43 Se 0.16979170500399 0.66241366864045 0.88331514807973 78.960 > 41 44 Se 0.66979170500399 0.66241366864045 0.88331514807973 78.960 > 41 45 Se 0.33758633135955 0.00737803636354 0.88331514807973 78.960 > 45 46 Se 0.83758633135955 0.00737803636354 0.88331514807973 78.960 > 45 47 Se 0.33758633135955 0.50737803636354 0.88331514807973 78.960 > 45 48 Se 0.83758633135955 0.50737803636354 0.88331514807973 78.960 > 45 49 Se 0.49262196363646 0.33020829499601 0.88331514807973 78.960 > 49 50 Se 0.99262196363646 0.33020829499601 0.88331514807973 78.960 > 49 51 Se 0.49262196363646 0.83020829499601 0.88331514807973 78.960 > 49 52 Se 0.99262196363646 0.83020829499601 0.88331514807973 78.960 > 49 53 Se 0.49262196363646 0.16241366864045 0.61668485192027 78.960 > 53 54 Se 0.99262196363646 0.16241366864045 0.61668485192027 78.960 > 53 55 Se 0.49262196363646 0.66241366864045 0.61668485192027 78.960 > 53 56 Se 0.99262196363646 0.66241366864045 0.61668485192027 78.960 > 53 57 Se 0.16979170500399 0.00737803636354 0.61668485192027 78.960 > 57 58 Se 0.66979170500399 0.00737803636354 0.61668485192027 78.960 > 57 59 Se 0.16979170500399 0.50737803636354 0.61668485192027 78.960 > 57 60 Se 0.66979170500399 0.50737803636354 0.61668485192027 78.960 > 57 61 Se 0.33758633135955 0.33020829499601 0.61668485192027 78.960 > 61 62 Se 0.83758633135955 0.33020829499601 0.61668485192027 78.960 > 61 63 Se 0.33758633135955 0.83020829499601 0.61668485192027 78.960 > 61 64 Se 0.83758633135955 0.83020829499601 0.61668485192027 78.960 > 61 65 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 65 66 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 65 67 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 65 68 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 65 69 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 69 70 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 69 71 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 69 72 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 69 73 Tm 0.00000000000000 0.00000000000000 0.75000000000000 168.934 > 73 74 Tm 0.50000000000000 0.00000000000000 0.75000000000000 168.934 > 73 75 Tm 0.00000000000000 0.50000000000000 0.75000000000000 168.934 > 73 76 Tm 0.50000000000000 0.50000000000000 0.75000000000000 168.934 > 73 77 Tm 0.00000000000000 0.00000000000000 0.25000000000000 168.934 > 77 78 Tm 0.50000000000000 0.00000000000000 0.25000000000000 168.934 > 77 79 Tm 0.00000000000000 0.50000000000000 0.25000000000000 168.934 > 77 80 Tm 0.50000000000000 0.50000000000000 0.25000000000000 168.934 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.7166323 -0.0000000 0.0000000 0.0000000 9.7166323 0.0000000 0.0000000 0.0000000 6.4889275 -------------------------- Born effective charges -------------------------- 1 P 2.7700266 0.3992530 0.0000000 -0.3992530 2.7700266 0.0000000 -0.0000000 -0.0000000 0.3643421 2 P 2.7700266 -0.3992530 0.0000000 0.3992530 2.7700266 0.0000000 -0.0000000 -0.0000000 0.3643421 3 P 2.7700266 0.3992530 0.0000000 -0.3992530 2.7700266 0.0000000 -0.0000000 -0.0000000 0.3643421 4 P 2.7700266 -0.3992530 0.0000000 0.3992530 2.7700266 0.0000000 -0.0000000 -0.0000000 0.3643421 5 Se -2.1417970 -0.3931403 -0.1772858 -0.3743263 -1.5076965 -0.1569594 -0.0033157 -0.0456068 -0.5832565 6 Se -1.9985444 0.4570333 0.2245737 0.4758472 -1.6509491 -0.0750543 0.0411545 0.0199319 -0.5832565 7 Se -1.3338988 -0.0921139 -0.0472879 -0.0733000 -2.3155947 0.2320137 -0.0378388 0.0256749 -0.5832565 8 Se -2.1417970 0.3931403 -0.1772858 0.3743263 -1.5076965 0.1569594 -0.0033157 0.0456068 -0.5832565 9 Se -1.9985444 -0.4570333 0.2245737 -0.4758472 -1.6509491 0.0750543 0.0411545 -0.0199319 -0.5832565 10 Se -1.3338988 0.0921139 -0.0472879 0.0733000 -2.3155947 -0.2320137 -0.0378388 -0.0256749 -0.5832565 11 Se -2.1417970 -0.3931403 -0.1772858 -0.3743263 -1.5076965 -0.1569594 -0.0033157 -0.0456068 -0.5832565 12 Se -1.9985444 0.4570333 0.2245737 0.4758472 -1.6509491 -0.0750543 0.0411545 0.0199319 -0.5832565 13 Se -1.3338988 -0.0921139 -0.0472879 -0.0733000 -2.3155947 0.2320137 -0.0378388 0.0256749 -0.5832565 14 Se -2.1417970 0.3931403 -0.1772858 0.3743263 -1.5076965 0.1569594 -0.0033157 0.0456068 -0.5832565 15 Se -1.9985444 -0.4570333 0.2245737 -0.4758472 -1.6509491 0.0750543 0.0411545 -0.0199319 -0.5832565 16 Se -1.3338988 0.0921139 -0.0472879 0.0733000 -2.3155947 -0.2320137 -0.0378388 -0.0256749 -0.5832565 17 Ag 1.6028337 0.0000000 0.0000000 0.0000000 1.6028337 0.0000000 -0.0000000 -0.0000000 0.9233963 18 Ag 1.6028337 0.0000000 0.0000000 0.0000000 1.6028337 0.0000000 -0.0000000 -0.0000000 0.9233963 19 Tm 3.8055936 -0.0000000 0.0000000 0.0000000 3.8055936 0.0000000 -0.0000000 -0.0000000 1.8474585 20 Tm 3.8055936 -0.0000000 0.0000000 0.0000000 3.8055936 0.0000000 -0.0000000 -0.0000000 1.8474585 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000010 (yyy) 0.00000010 (yyy) 0.00000010 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 4 ] 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: 0.53, Number of G-points: 309, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/43) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 43 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 0.458 ( 0.000 0.000 0.000) 0.000 0.504 ( 0.000 0.000 0.000) 0.000 0.504 ( 0.000 0.000 0.000) 0.000 0.527 ( 0.000 0.000 0.000) 0.000 0.590 ( 0.000 0.000 0.000) 0.000 0.590 ( 0.000 0.000 0.000) 0.000 0.726 ( 0.000 0.000 0.000) 0.000 0.726 ( 0.000 0.000 0.000) 0.000 0.955 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 2.138 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.877 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 3.887 ( 0.000 0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.510 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.593 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 5.891 ( 0.000 0.000 0.000) 0.000 5.915 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 8.938 ( 0.000 0.000 0.000) 0.000 8.942 ( 0.000 0.000 0.000) 0.000 12.732 ( 0.000 0.000 0.000) 0.000 12.732 ( 0.000 0.000 0.000) 0.000 12.775 ( 0.000 0.000 0.000) 0.000 12.775 ( 0.000 0.000 0.000) 0.000 12.997 ( 0.000 0.000 0.000) 0.000 12.997 ( 0.000 0.000 0.000) 0.000 12.997 ( 0.000 0.000 0.000) 0.000 12.997 ( 0.000 0.000 0.000) 0.000 13.776 ( 0.000 0.000 0.000) 0.000 13.839 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/43) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.113 ( 4.443 2.565 0.000) 5.130 0.322 ( 9.745 5.626 0.000) 11.252 0.483 ( 0.480 0.277 0.000) 0.555 0.511 ( -1.258 -0.726 0.000) 1.452 0.543 ( 5.970 3.447 0.000) 6.894 0.548 ( 10.354 5.978 0.000) 11.956 0.620 ( 9.766 5.639 0.000) 11.277 0.661 ( 7.188 4.150 0.000) 8.300 0.793 ( 14.262 8.234 0.000) 16.468 0.838 ( 7.829 4.520 0.000) 9.041 0.955 ( 1.122 0.648 0.000) 1.295 0.961 ( 17.283 9.978 0.000) 19.957 1.907 ( 2.540 1.467 0.000) 2.933 1.927 ( 1.768 1.021 0.000) 2.041 1.937 ( -1.906 -1.100 0.000) 2.200 1.980 ( 1.232 0.711 0.000) 1.423 2.166 ( 2.190 1.264 0.000) 2.529 2.230 ( -2.719 -1.570 0.000) 3.140 2.593 ( -4.842 -2.796 0.000) 5.591 2.661 ( -4.277 -2.469 0.000) 4.938 2.689 ( 3.242 1.872 0.000) 3.744 2.700 ( 2.649 1.529 0.000) 3.059 2.896 ( 1.093 0.631 0.000) 1.262 2.913 ( 3.246 1.874 0.000) 3.748 3.279 ( -2.734 -1.579 0.000) 3.157 3.313 ( -1.330 -0.768 0.000) 1.536 3.322 ( -1.257 -0.726 0.000) 1.451 3.400 ( -0.546 -0.315 0.000) 0.631 3.520 ( -3.806 -2.198 0.000) 4.395 3.559 ( -5.010 -2.893 0.000) 5.785 3.863 ( 2.057 1.188 0.000) 2.375 3.868 ( -0.060 -0.035 0.000) 0.069 3.900 ( 0.922 0.532 0.000) 1.065 3.903 ( 1.136 0.656 0.000) 1.311 4.366 ( 0.907 0.524 0.000) 1.047 4.416 ( -1.136 -0.656 0.000) 1.312 4.541 ( 1.548 0.894 0.000) 1.788 4.551 ( 3.248 1.875 0.000) 3.751 4.587 ( -0.347 -0.201 0.000) 0.401 4.618 ( 1.906 1.101 0.000) 2.201 4.916 ( 0.656 0.379 0.000) 0.758 4.986 ( -0.023 -0.013 0.000) 0.026 5.002 ( 1.024 0.591 0.000) 1.182 5.166 ( -1.035 -0.597 0.000) 1.195 5.847 ( -3.705 -2.139 0.000) 4.279 5.867 ( -4.144 -2.393 0.000) 4.785 6.305 ( -0.718 -0.414 0.000) 0.829 6.324 ( -1.380 -0.797 0.000) 1.594 8.930 ( -0.641 -0.370 0.000) 0.740 8.939 ( -0.265 -0.153 0.000) 0.307 12.767 ( 2.945 1.700 0.000) 3.400 12.810 ( 2.921 1.686 0.000) 3.373 12.855 ( 6.398 3.694 0.000) 7.388 12.984 ( 0.051 0.030 0.000) 0.059 13.015 ( 2.757 1.592 0.000) 3.183 13.040 ( 2.323 1.341 0.000) 2.683 13.071 ( 5.159 2.979 0.000) 5.957 13.227 ( 2.122 1.225 0.000) 2.450 13.778 ( 0.185 0.107 0.000) 0.214 13.834 ( -0.409 -0.236 0.000) 0.472 ======================= Grid point 2 (3/43) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.227 ( 5.783 3.339 0.000) 6.677 0.438 ( 0.774 0.447 0.000) 0.893 0.495 ( 2.910 1.680 0.000) 3.360 0.513 ( 1.874 1.082 0.000) 2.164 0.674 ( 4.127 2.383 0.000) 4.765 0.713 ( 7.882 4.551 0.000) 9.101 0.730 ( 2.625 1.516 0.000) 3.032 0.917 ( 12.648 7.303 0.000) 14.605 0.947 ( 2.730 1.576 0.000) 3.152 1.090 ( 8.565 4.945 0.000) 9.890 1.277 ( 20.189 11.656 0.000) 23.312 1.367 ( 16.039 9.260 0.000) 18.520 1.847 ( -4.454 -2.572 0.000) 5.143 1.943 ( -1.965 -1.135 0.000) 2.269 1.962 ( 0.345 0.199 0.000) 0.398 2.002 ( 0.888 0.513 0.000) 1.026 2.173 ( 0.125 0.072 0.000) 0.144 2.235 ( 2.346 1.355 0.000) 2.709 2.511 ( -1.253 -0.724 0.000) 1.447 2.569 ( -2.617 -1.511 0.000) 3.022 2.758 ( 2.481 1.432 0.000) 2.865 2.787 ( 4.231 2.443 0.000) 4.886 2.909 ( 0.021 0.012 0.000) 0.025 2.971 ( 1.556 0.898 0.000) 1.797 3.203 ( -3.903 -2.253 0.000) 4.507 3.254 ( -4.815 -2.780 0.000) 5.560 3.273 ( -1.925 -1.112 0.000) 2.223 3.373 ( -1.797 -1.037 0.000) 2.075 3.440 ( -2.364 -1.365 0.000) 2.730 3.460 ( -2.619 -1.512 0.000) 3.024 3.873 ( 0.466 0.269 0.000) 0.538 3.911 ( 2.078 1.199 0.000) 2.399 3.925 ( 1.181 0.682 0.000) 1.364 3.933 ( 1.421 0.820 0.000) 1.641 4.376 ( -0.443 -0.256 0.000) 0.512 4.413 ( 1.199 0.692 0.000) 1.384 4.566 ( 0.160 0.092 0.000) 0.185 4.595 ( 1.566 0.904 0.000) 1.808 4.631 ( 3.116 1.799 0.000) 3.598 4.663 ( 1.885 1.088 0.000) 2.176 4.939 ( 1.263 0.729 0.000) 1.459 4.996 ( 1.078 0.623 0.000) 1.245 5.021 ( 0.352 0.203 0.000) 0.407 5.130 ( -2.091 -1.207 0.000) 2.414 5.728 ( -6.647 -3.838 0.000) 7.675 5.735 ( -6.940 -4.007 0.000) 8.014 6.282 ( -1.275 -0.736 0.000) 1.472 6.287 ( -1.641 -0.947 0.000) 1.895 8.917 ( -0.373 -0.215 0.000) 0.430 8.932 ( -0.285 -0.164 0.000) 0.329 12.855 ( 4.474 2.583 0.000) 5.166 12.896 ( 4.320 2.494 0.000) 4.989 12.994 ( 0.737 0.425 0.000) 0.851 13.027 ( 7.812 4.510 0.000) 9.021 13.091 ( 1.931 1.115 0.000) 2.230 13.107 ( 4.846 2.798 0.000) 5.595 13.214 ( 6.794 3.923 0.000) 7.846 13.292 ( 3.337 1.927 0.000) 3.853 13.785 ( 0.400 0.231 0.000) 0.462 13.823 ( -0.500 -0.289 0.000) 0.578 ======================= Grid point 3 (4/43) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 4.334 2.502 0.000) 5.005 0.453 ( 0.983 0.567 0.000) 1.135 0.565 ( 3.870 2.234 0.000) 4.469 0.628 ( 7.303 4.216 0.000) 8.433 0.746 ( 2.134 1.232 0.000) 2.465 0.775 ( 1.309 0.756 0.000) 1.512 0.888 ( 6.823 3.940 0.000) 7.879 1.006 ( 2.031 1.173 0.000) 2.345 1.144 ( 6.167 3.561 0.000) 7.121 1.252 ( 5.129 2.961 0.000) 5.923 1.554 ( 3.450 1.992 0.000) 3.983 1.649 ( 7.259 4.191 0.000) 8.382 1.746 ( -4.072 -2.351 0.000) 4.702 1.844 ( -4.998 -2.885 0.000) 5.771 1.961 ( 1.728 0.998 0.000) 1.996 2.032 ( 1.693 0.978 0.000) 1.955 2.215 ( 2.549 1.471 0.000) 2.943 2.277 ( 1.318 0.761 0.000) 1.522 2.547 ( 3.994 2.306 0.000) 4.612 2.591 ( 4.492 2.593 0.000) 5.187 2.798 ( 1.266 0.731 0.000) 1.462 2.864 ( 2.019 1.166 0.000) 2.331 2.895 ( -1.336 -0.771 0.000) 1.542 2.978 ( -1.003 -0.579 0.000) 1.159 3.089 ( -5.301 -3.061 0.000) 6.121 3.156 ( -3.151 -1.819 0.000) 3.638 3.238 ( -0.935 -0.540 0.000) 1.079 3.325 ( -2.247 -1.297 0.000) 2.594 3.423 ( 0.406 0.235 0.000) 0.469 3.438 ( 0.208 0.120 0.000) 0.241 3.889 ( 0.915 0.529 0.000) 1.057 3.952 ( 1.058 0.611 0.000) 1.222 3.959 ( 2.104 1.215 0.000) 2.429 3.964 ( 1.265 0.730 0.000) 1.460 4.368 ( -0.017 -0.010 0.000) 0.020 4.438 ( 0.502 0.290 0.000) 0.579 4.573 ( 0.715 0.413 0.000) 0.825 4.639 ( 1.997 1.153 0.000) 2.306 4.677 ( 1.162 0.671 0.000) 1.342 4.703 ( 1.338 0.772 0.000) 1.545 4.969 ( 1.370 0.791 0.000) 1.582 5.013 ( -0.955 -0.551 0.000) 1.102 5.036 ( 2.173 1.254 0.000) 2.509 5.075 ( -2.543 -1.468 0.000) 2.937 5.556 ( -7.601 -4.389 0.000) 8.777 5.577 ( -6.637 -3.832 0.000) 7.664 6.249 ( -1.310 -0.756 0.000) 1.512 6.257 ( -1.061 -0.613 0.000) 1.225 8.914 ( 0.091 0.053 0.000) 0.105 8.927 ( -0.170 -0.098 0.000) 0.196 12.954 ( 3.801 2.194 0.000) 4.389 12.983 ( 2.421 1.398 0.000) 2.795 13.022 ( 2.114 1.221 0.000) 2.441 13.124 ( 0.985 0.568 0.000) 1.137 13.183 ( 5.568 3.215 0.000) 6.429 13.215 ( 4.198 2.424 0.000) 4.848 13.348 ( 4.104 2.369 0.000) 4.739 13.376 ( 4.253 2.455 0.000) 4.911 13.793 ( 0.224 0.130 0.000) 0.259 13.817 ( 0.145 0.084 0.000) 0.167 ======================= Grid point 4 (5/43) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 2.160 1.247 0.000) 2.494 0.461 ( -0.462 -0.267 0.000) 0.533 0.673 ( 4.317 2.492 0.000) 4.984 0.775 ( 0.555 0.320 0.000) 0.641 0.777 ( 3.846 2.220 0.000) 4.441 0.791 ( 0.212 0.122 0.000) 0.245 0.993 ( 1.964 1.134 0.000) 2.268 1.031 ( 0.740 0.427 0.000) 0.854 1.221 ( 1.677 0.968 0.000) 1.937 1.299 ( -0.727 -0.420 0.000) 0.840 1.546 ( -1.510 -0.872 0.000) 1.744 1.670 ( -2.082 -1.202 0.000) 2.404 1.697 ( -0.470 -0.271 0.000) 0.543 1.776 ( -0.920 -0.531 0.000) 1.063 2.034 ( 2.661 1.537 0.000) 3.073 2.070 ( 1.015 0.586 0.000) 1.172 2.259 ( 0.984 0.568 0.000) 1.137 2.298 ( 0.553 0.319 0.000) 0.638 2.661 ( 4.699 2.713 0.000) 5.426 2.706 ( 3.538 2.043 0.000) 4.085 2.824 ( 0.864 0.499 0.000) 0.998 2.855 ( -1.437 -0.830 0.000) 1.660 2.868 ( -1.016 -0.587 0.000) 1.173 2.932 ( -2.415 -1.394 0.000) 2.789 3.020 ( -0.805 -0.465 0.000) 0.929 3.102 ( -1.429 -0.825 0.000) 1.650 3.233 ( 0.269 0.155 0.000) 0.310 3.281 ( -1.331 -0.768 0.000) 1.537 3.437 ( 0.441 0.255 0.000) 0.509 3.448 ( 0.401 0.231 0.000) 0.463 3.909 ( 0.632 0.365 0.000) 0.729 3.967 ( 0.298 0.172 0.000) 0.345 3.986 ( 0.567 0.327 0.000) 0.654 3.999 ( 1.087 0.628 0.000) 1.256 4.374 ( 0.328 0.189 0.000) 0.379 4.437 ( -0.287 -0.165 0.000) 0.331 4.594 ( 0.762 0.440 0.000) 0.880 4.675 ( 0.930 0.537 0.000) 1.073 4.698 ( 0.750 0.433 0.000) 0.866 4.716 ( -0.063 -0.036 0.000) 0.072 4.989 ( -0.771 -0.445 0.000) 0.890 4.997 ( 0.831 0.480 0.000) 0.960 5.026 ( -1.330 -0.768 0.000) 1.535 5.079 ( 1.218 0.703 0.000) 1.407 5.418 ( -3.639 -2.101 0.000) 4.202 5.458 ( -3.064 -1.769 0.000) 3.539 6.228 ( -0.510 -0.295 0.000) 0.589 6.240 ( -0.392 -0.226 0.000) 0.453 8.918 ( 0.189 0.109 0.000) 0.219 8.924 ( -0.125 -0.072 0.000) 0.144 13.008 ( 0.387 0.224 0.000) 0.447 13.015 ( 1.393 0.804 0.000) 1.608 13.073 ( 1.469 0.848 0.000) 1.697 13.138 ( 0.289 0.167 0.000) 0.333 13.272 ( 2.151 1.242 0.000) 2.484 13.281 ( 1.395 0.806 0.000) 1.611 13.406 ( 1.236 0.713 0.000) 1.427 13.454 ( 1.877 1.084 0.000) 2.168 13.794 ( -0.049 -0.028 0.000) 0.057 13.827 ( 0.411 0.237 0.000) 0.474 ======================= Grid point 10 (6/43) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 3.729 6.458 -4.079) 8.500 0.443 ( 2.160 3.741 -0.036) 4.319 0.497 ( 0.791 1.371 1.262) 2.024 0.513 ( 1.151 1.994 0.329) 2.325 0.611 ( 2.251 3.899 -1.511) 4.749 0.672 ( 3.763 6.518 0.565) 7.548 0.703 ( 4.195 7.266 -0.873) 8.435 0.821 ( 6.030 10.444 1.969) 12.219 0.957 ( 1.048 1.814 2.229) 3.059 1.016 ( 6.006 10.402 -2.054) 12.186 1.153 ( 12.638 21.889 -0.078) 25.276 1.254 ( 9.401 16.283 0.031) 18.802 1.871 ( -2.619 -4.536 1.234) 5.381 1.935 ( -0.605 -1.048 -0.890) 1.502 1.972 ( 1.682 2.913 -0.767) 3.451 2.004 ( 0.993 1.720 0.457) 2.038 2.184 ( -1.155 -2.000 0.455) 2.354 2.202 ( 0.908 1.573 -0.494) 1.883 2.523 ( -1.569 -2.718 0.307) 3.154 2.592 ( -1.663 -2.880 -0.226) 3.334 2.757 ( 2.167 3.753 0.209) 4.338 2.765 ( 2.578 4.465 -0.049) 5.156 2.906 ( -0.137 -0.237 0.178) 0.326 2.938 ( 0.327 0.566 -0.153) 0.671 3.232 ( -1.600 -2.771 1.431) 3.505 3.275 ( -1.395 -2.416 -0.754) 2.890 3.318 ( -0.618 -1.070 0.140) 1.243 3.356 ( -2.006 -3.474 -1.724) 4.366 3.451 ( -2.374 -4.112 0.107) 4.750 3.479 ( -2.499 -4.328 0.634) 5.037 3.868 ( 0.130 0.226 -0.157) 0.305 3.891 ( 1.022 1.770 0.165) 2.051 3.923 ( 1.048 1.815 -0.838) 2.257 3.932 ( 0.857 1.484 1.143) 2.060 4.391 ( 1.160 2.009 0.263) 2.335 4.401 ( -0.295 -0.511 -0.680) 0.900 4.557 ( -0.454 -0.787 1.044) 1.384 4.569 ( 0.848 1.468 -0.296) 1.721 4.635 ( 2.429 4.206 1.213) 5.006 4.652 ( 1.159 2.008 -0.944) 2.503 4.925 ( 0.419 0.726 -1.006) 1.310 4.987 ( 0.118 0.205 0.681) 0.721 5.020 ( 0.520 0.901 -0.954) 1.412 5.146 ( -0.837 -1.450 0.725) 1.824 5.766 ( -3.403 -5.894 -0.085) 6.806 5.776 ( -3.775 -6.539 0.067) 7.551 6.289 ( -0.637 -1.103 -0.095) 1.278 6.297 ( -1.008 -1.746 0.074) 2.018 8.920 ( -0.278 -0.481 0.057) 0.559 8.934 ( -0.156 -0.270 -0.082) 0.322 12.832 ( 2.644 4.579 0.097) 5.289 12.870 ( 2.482 4.299 0.043) 4.964 12.978 ( 4.457 7.720 -0.308) 8.920 13.003 ( 0.634 1.098 0.214) 1.286 13.037 ( 1.382 2.394 -0.257) 2.776 13.125 ( 2.743 4.752 0.183) 5.490 13.155 ( 3.412 5.909 -0.327) 6.831 13.269 ( 1.646 2.850 0.226) 3.299 13.782 ( 0.193 0.334 0.000) 0.386 13.826 ( -0.323 -0.559 0.044) 0.647 ======================= Grid point 11 (7/43) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 0.107 8.937 -2.456) 9.269 0.462 ( 0.557 1.974 0.576) 2.130 0.559 ( 1.239 3.876 0.529) 4.104 0.576 ( 4.054 5.319 -0.274) 6.694 0.704 ( 3.586 2.018 -0.644) 4.165 0.742 ( 2.508 0.463 0.651) 2.632 0.892 ( 3.243 12.014 -1.867) 12.583 0.997 ( 1.894 2.761 1.549) 3.690 1.074 ( 9.189 8.492 0.710) 12.533 1.215 ( 5.123 7.825 -0.408) 9.361 1.500 ( 6.732 7.802 0.220) 10.307 1.538 ( 10.612 7.584 0.234) 13.045 1.766 ( -3.474 -5.485 1.237) 6.610 1.853 ( -3.203 -6.505 -1.699) 7.447 1.998 ( -2.709 1.116 1.314) 3.211 2.026 ( 0.592 1.112 -0.756) 1.469 2.188 ( 2.148 1.743 0.557) 2.821 2.238 ( 2.845 0.095 -0.429) 2.879 2.531 ( 2.034 3.396 0.470) 3.986 2.576 ( 0.832 2.442 -0.487) 2.626 2.813 ( -0.675 3.408 -0.169) 3.478 2.846 ( 2.020 2.730 0.042) 3.396 2.887 ( 0.343 -2.302 -0.057) 2.328 2.937 ( 1.387 -3.400 0.120) 3.674 3.173 ( -4.591 -0.932 0.456) 4.706 3.196 ( -3.511 -2.649 -0.256) 4.405 3.263 ( -2.941 -0.143 -0.678) 3.022 3.327 ( 0.710 -2.810 -0.385) 2.924 3.383 ( 0.101 -4.392 0.134) 4.396 3.410 ( -0.476 -3.800 0.432) 3.854 3.878 ( 0.665 0.382 0.015) 0.767 3.933 ( 1.682 1.637 0.108) 2.350 3.959 ( 0.803 2.179 -0.381) 2.353 3.962 ( 0.843 1.786 0.415) 2.018 4.394 ( -1.024 1.883 -1.015) 2.371 4.439 ( 1.115 1.980 0.961) 2.467 4.549 ( 0.962 -0.969 0.100) 1.369 4.599 ( 1.805 -0.033 0.291) 1.828 4.686 ( 0.446 2.302 -0.408) 2.380 4.715 ( 1.521 4.038 0.819) 4.392 4.946 ( 1.324 0.172 -0.737) 1.526 5.001 ( 1.285 0.070 0.444) 1.361 5.028 ( -0.231 0.222 -1.021) 1.070 5.108 ( -2.025 -1.129 0.648) 2.407 5.621 ( -6.062 -6.705 0.083) 9.040 5.628 ( -5.187 -6.483 -0.035) 8.303 6.262 ( -1.187 -1.209 0.034) 1.695 6.265 ( -0.859 -1.197 -0.055) 1.474 8.915 ( -0.030 0.080 0.077) 0.116 8.930 ( -0.163 -0.040 -0.047) 0.174 12.932 ( 3.064 4.846 0.356) 5.745 12.963 ( 2.909 3.976 -0.636) 4.967 13.025 ( 0.298 2.630 0.727) 2.745 13.098 ( 3.104 1.479 -0.896) 3.554 13.132 ( 4.915 5.169 0.395) 7.143 13.204 ( 1.185 5.000 -0.217) 5.143 13.289 ( 5.598 3.534 -0.496) 6.639 13.332 ( 2.803 1.913 0.555) 3.438 13.791 ( 0.331 0.370 0.031) 0.497 13.815 ( -0.200 -0.472 0.111) 0.524 ======================= Grid point 12 (8/43) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -0.969 6.620 -0.822) 6.740 0.500 ( -0.546 3.873 0.132) 3.913 0.645 ( 3.368 5.630 1.434) 6.715 0.731 ( 5.554 5.233 -0.916) 7.686 0.759 ( 1.758 0.869 0.060) 1.961 0.775 ( 1.439 -0.349 -0.193) 1.493 1.014 ( -0.410 4.270 1.065) 4.420 1.058 ( 0.739 7.385 -0.957) 7.483 1.242 ( 1.636 6.057 0.084) 6.274 1.322 ( -0.371 4.502 -0.384) 4.534 1.566 ( -0.957 -0.415 0.100) 1.048 1.658 ( -2.259 -5.840 1.296) 6.394 1.695 ( 3.002 0.834 -0.674) 3.188 1.760 ( -0.194 -4.441 -0.190) 4.449 1.981 ( 1.906 -1.373 1.157) 2.619 2.041 ( 1.436 -0.617 -0.933) 1.820 2.250 ( 1.965 2.086 0.194) 2.873 2.288 ( 1.425 0.934 -0.272) 1.726 2.626 ( 3.263 4.794 0.298) 5.807 2.664 ( 3.796 3.661 -0.217) 5.278 2.813 ( 0.200 -0.363 -0.055) 0.418 2.853 ( 0.264 -0.393 -0.486) 0.678 2.898 ( -0.951 0.213 0.098) 0.980 2.928 ( 1.183 -1.816 0.111) 2.170 3.063 ( -5.354 -0.975 0.074) 5.443 3.127 ( -3.167 -1.245 -0.250) 3.412 3.236 ( -0.333 0.298 0.046) 0.449 3.294 ( -1.382 -1.724 -0.009) 2.210 3.375 ( 3.447 -4.808 -0.092) 5.917 3.391 ( 2.623 -4.705 0.107) 5.388 3.897 ( 0.975 0.378 -0.092) 1.049 3.969 ( 0.575 1.290 0.033) 1.413 3.988 ( 0.573 1.356 0.223) 1.488 3.996 ( 0.563 2.060 -0.122) 2.139 4.402 ( -1.050 3.210 -1.066) 3.542 4.456 ( -0.797 1.346 1.422) 2.114 4.575 ( 1.653 0.772 -0.601) 1.921 4.628 ( 1.997 -0.944 0.893) 2.383 4.714 ( 0.266 2.262 -0.090) 2.279 4.760 ( -0.648 3.512 -0.242) 3.580 4.969 ( 1.504 -0.567 -0.152) 1.615 5.000 ( -0.992 -0.449 0.057) 1.091 5.038 ( 0.474 -0.364 -0.390) 0.714 5.070 ( -0.569 0.130 0.243) 0.632 5.459 ( -5.050 -5.051 0.026) 7.143 5.487 ( -3.973 -4.991 0.044) 6.379 6.235 ( -0.793 -0.661 -0.084) 1.036 6.243 ( -0.495 -0.800 0.074) 0.944 8.919 ( 0.100 0.401 0.065) 0.418 8.928 ( -0.196 0.166 0.001) 0.257 13.016 ( 0.857 3.157 -0.328) 3.287 13.018 ( 0.637 3.012 0.031) 3.079 13.077 ( 1.122 4.054 0.568) 4.244 13.150 ( 0.667 2.346 -0.535) 2.497 13.240 ( 3.250 2.092 0.389) 3.884 13.263 ( 1.429 1.977 -0.475) 2.486 13.376 ( 2.411 0.351 0.408) 2.471 13.409 ( 4.015 0.589 -0.388) 4.076 13.795 ( -0.107 0.067 0.165) 0.208 13.816 ( 0.675 -0.263 0.095) 0.731 ======================= Grid point 13 (9/43) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( -2.609 4.518 -0.187) 5.221 0.511 ( -2.604 4.511 -0.490) 5.232 0.732 ( -1.761 3.050 0.938) 3.645 0.768 ( 0.510 -0.883 0.107) 1.025 0.776 ( 0.620 -1.073 0.379) 1.296 0.824 ( -1.128 1.953 0.199) 2.264 1.020 ( -0.774 1.340 1.990) 2.521 1.111 ( -4.003 6.934 -2.182) 8.298 1.299 ( -3.668 6.353 1.076) 7.414 1.300 ( -0.686 1.188 -1.971) 2.402 1.550 ( -0.640 1.108 0.250) 1.304 1.599 ( 2.495 -4.322 1.137) 5.119 1.713 ( -0.346 0.600 -1.412) 1.573 1.745 ( 1.367 -2.367 0.660) 2.812 1.999 ( 2.661 -4.610 1.089) 5.433 2.056 ( 1.129 -1.956 -0.868) 2.419 2.282 ( -0.777 1.347 -0.880) 1.787 2.299 ( 0.096 -0.167 0.596) 0.626 2.693 ( 0.040 -0.068 0.211) 0.225 2.702 ( 1.001 -1.734 -0.068) 2.003 2.846 ( -0.772 1.337 -0.195) 1.556 2.860 ( -0.635 1.099 -0.314) 1.308 2.889 ( -1.438 2.491 0.119) 2.878 2.906 ( 0.306 -0.529 0.338) 0.699 3.004 ( 0.456 -0.790 -0.029) 0.913 3.087 ( 0.271 -0.469 -0.373) 0.658 3.241 ( -0.265 0.459 0.317) 0.618 3.268 ( 0.438 -0.759 -0.204) 0.899 3.383 ( 2.883 -4.993 0.571) 5.793 3.391 ( 3.195 -5.534 -0.540) 6.412 3.910 ( 0.114 -0.198 -0.180) 0.291 3.979 ( -0.520 0.901 0.075) 1.043 4.002 ( -0.629 1.089 -0.139) 1.265 4.011 ( -0.293 0.507 0.263) 0.641 4.412 ( -1.844 3.195 -0.945) 3.808 4.453 ( -0.916 1.586 1.140) 2.157 4.597 ( -0.320 0.554 -0.335) 0.722 4.641 ( 0.922 -1.596 1.121) 2.158 4.732 ( -0.991 1.716 -0.035) 1.982 4.768 ( -1.547 2.680 -1.112) 3.289 4.980 ( 0.673 -1.166 0.149) 1.355 4.986 ( -0.197 0.341 0.331) 0.514 5.031 ( -0.315 0.546 0.102) 0.638 5.080 ( 0.375 -0.650 -0.327) 0.819 5.384 ( 0.729 -1.262 -0.131) 1.463 5.423 ( 1.014 -1.757 0.160) 2.035 6.224 ( 0.041 -0.070 -0.202) 0.218 6.234 ( 0.191 -0.331 0.196) 0.430 8.923 ( -0.177 0.307 0.052) 0.358 8.926 ( -0.166 0.288 0.026) 0.334 13.028 ( -0.946 1.638 -0.758) 2.038 13.050 ( -1.501 2.600 0.812) 3.110 13.110 ( -1.587 2.749 -0.015) 3.174 13.166 ( -1.473 2.551 -0.284) 2.959 13.282 ( 0.360 -0.623 -0.140) 0.733 13.282 ( 0.149 -0.258 0.068) 0.305 13.398 ( 0.828 -1.434 0.550) 1.745 13.448 ( 0.966 -1.674 -0.618) 2.029 13.794 ( -0.022 0.037 0.233) 0.237 13.822 ( 0.370 -0.640 0.083) 0.744 ======================= Grid point 21 (10/43) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 1.990 3.446 0.727) 4.045 0.525 ( 2.439 4.224 -0.895) 4.959 0.655 ( 3.334 5.774 2.136) 7.002 0.704 ( 3.925 6.799 -1.979) 8.096 0.746 ( 1.019 1.765 -0.832) 2.201 0.753 ( 0.711 1.232 0.598) 1.543 1.040 ( 0.867 1.501 3.046) 3.505 1.118 ( 5.073 8.786 -4.193) 10.977 1.250 ( 5.017 8.690 0.129) 10.036 1.371 ( 3.919 6.789 0.965) 7.898 1.572 ( 0.397 0.688 -0.027) 0.794 1.620 ( -1.898 -3.288 0.566) 3.838 1.674 ( 0.285 0.494 1.017) 1.166 1.725 ( -2.913 -5.046 -1.165) 5.941 1.962 ( -2.127 -3.684 1.696) 4.579 2.025 ( -0.617 -1.069 -1.296) 1.790 2.240 ( 1.657 2.871 0.927) 3.442 2.277 ( 1.613 2.794 -0.926) 3.357 2.630 ( 3.093 5.357 0.214) 6.189 2.650 ( 2.386 4.133 -0.151) 4.775 2.812 ( -1.496 -2.591 -0.373) 3.015 2.849 ( -0.558 -0.966 0.107) 1.120 2.898 ( 1.481 2.564 -0.140) 2.964 2.902 ( 0.055 0.096 -0.149) 0.185 3.126 ( -2.068 -3.583 -0.380) 4.154 3.167 ( -0.907 -1.571 0.864) 2.010 3.264 ( -1.003 -1.738 -0.781) 2.153 3.268 ( -1.082 -1.874 -1.478) 2.620 3.294 ( -1.967 -3.406 1.284) 4.137 3.329 ( -1.827 -3.164 0.391) 3.675 3.890 ( 0.467 0.808 -0.146) 0.945 3.970 ( 1.073 1.859 0.076) 2.148 3.992 ( 0.699 1.210 0.412) 1.457 4.004 ( 1.130 1.958 -0.284) 2.278 4.437 ( 1.272 2.203 -1.605) 3.007 4.472 ( 0.507 0.878 1.906) 2.159 4.562 ( 1.490 2.580 -1.174) 3.202 4.605 ( 0.548 0.949 1.437) 1.807 4.721 ( 0.684 1.185 0.480) 1.450 4.785 ( 1.342 2.324 -0.401) 2.714 4.951 ( 0.312 0.540 -0.249) 0.671 5.010 ( 0.430 0.745 -0.030) 0.860 5.025 ( -0.150 -0.261 -0.652) 0.718 5.081 ( -0.865 -1.498 0.378) 1.771 5.481 ( -3.985 -6.902 0.243) 7.973 5.494 ( -3.813 -6.605 -0.125) 7.628 6.240 ( -0.555 -0.961 0.288) 1.147 6.242 ( -0.603 -1.045 -0.306) 1.245 8.920 ( 0.233 0.404 0.098) 0.476 8.931 ( 0.057 0.099 -0.007) 0.115 13.030 ( 1.385 2.399 -1.801) 3.304 13.030 ( 2.736 4.740 0.985) 5.561 13.095 ( 2.444 4.233 1.730) 5.185 13.147 ( 1.942 3.364 -1.091) 4.035 13.218 ( 1.896 3.283 0.083) 3.792 13.278 ( 1.213 2.100 -0.343) 2.449 13.352 ( 1.603 2.777 -1.157) 3.409 13.359 ( 0.468 0.811 1.150) 1.482 13.798 ( 0.189 0.328 0.101) 0.392 13.806 ( -0.219 -0.380 0.243) 0.501 ======================= Grid point 22 (11/43) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -0.590 4.460 0.032) 4.499 0.586 ( -0.317 4.144 -0.148) 4.159 0.740 ( 0.794 -0.823 -0.053) 1.145 0.745 ( 1.236 -0.217 0.609) 1.395 0.796 ( 1.251 6.070 1.212) 6.315 0.848 ( 2.014 4.514 -0.336) 4.955 1.043 ( -0.902 -0.063 4.366) 4.459 1.234 ( -0.271 6.761 -4.969) 8.395 1.352 ( -1.431 5.160 -1.356) 5.524 1.444 ( -3.288 6.387 1.535) 7.346 1.529 ( -0.592 -4.186 0.382) 4.244 1.568 ( 0.197 -0.675 -0.333) 0.778 1.694 ( 1.604 -1.678 0.972) 2.517 1.704 ( 1.223 -0.096 -0.829) 1.481 1.902 ( 1.176 -5.369 1.461) 5.688 2.007 ( 0.917 -2.540 -1.205) 2.957 2.287 ( 1.207 1.446 0.521) 1.954 2.307 ( -0.218 0.583 -0.756) 0.979 2.676 ( -0.101 -1.030 -0.023) 1.035 2.688 ( 0.266 -0.099 0.003) 0.284 2.835 ( 2.539 2.256 0.539) 3.439 2.869 ( 1.692 1.573 -0.325) 2.333 2.910 ( 0.486 2.083 -0.496) 2.196 2.940 ( 0.098 2.947 0.036) 2.948 3.037 ( -4.991 -1.307 0.059) 5.160 3.102 ( -3.440 -1.495 -0.052) 3.751 3.215 ( 1.595 -5.369 0.397) 5.615 3.234 ( 1.336 -4.746 -0.149) 4.933 3.282 ( 1.553 -2.028 -0.566) 2.616 3.303 ( 0.851 -1.951 0.379) 2.162 3.906 ( 0.408 0.440 -0.378) 0.709 3.998 ( -0.097 1.451 0.200) 1.468 4.012 ( 0.658 0.991 0.107) 1.195 4.025 ( -0.330 0.670 0.071) 0.750 4.471 ( -0.555 2.908 -1.269) 3.221 4.483 ( -0.387 1.278 1.013) 1.676 4.619 ( 0.579 3.372 -0.384) 3.442 4.631 ( 0.459 1.538 1.449) 2.162 4.736 ( 0.842 -0.439 0.975) 1.361 4.792 ( -0.610 -1.037 -2.021) 2.352 4.971 ( 0.518 1.274 1.159) 1.799 5.009 ( -1.214 1.316 -0.139) 1.796 5.034 ( 0.546 -0.031 -0.292) 0.620 5.062 ( 0.367 -0.837 -0.422) 1.006 5.371 ( -1.984 -3.471 -0.003) 3.998 5.392 ( -1.091 -4.182 0.105) 4.324 6.225 ( -0.320 -0.343 -0.148) 0.491 6.228 ( -0.043 -0.586 0.138) 0.603 8.928 ( 0.078 0.453 0.087) 0.468 8.932 ( -0.122 0.218 0.043) 0.254 13.060 ( -0.274 1.927 -1.561) 2.495 13.103 ( 0.033 4.229 1.454) 4.473 13.167 ( -0.009 4.670 0.386) 4.686 13.211 ( 0.889 3.188 -0.384) 3.332 13.261 ( 1.312 0.409 -0.092) 1.378 13.288 ( -1.292 0.602 -0.354) 1.469 13.361 ( 0.811 -1.804 1.270) 2.351 13.395 ( 2.437 -1.890 -1.331) 3.359 13.797 ( -0.282 0.090 0.307) 0.427 13.807 ( 0.536 -0.512 0.190) 0.765 ======================= Grid point 31 (12/43) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -0.000 -0.000 0.058) 0.058 0.637 ( -0.000 -0.000 -0.019) 0.019 0.723 ( -0.186 -0.322 0.018) 0.372 0.723 ( 0.186 0.322 0.018) 0.372 0.896 ( -0.071 -0.123 0.374) 0.400 0.896 ( 0.071 0.123 0.374) 0.400 1.022 ( -0.000 -0.000 6.899) 6.899 1.302 ( -0.000 -0.000 -6.261) 6.261 1.428 ( -1.528 -2.647 -0.665) 3.128 1.428 ( 1.528 2.647 -0.665) 3.128 1.563 ( -0.933 -1.616 0.639) 1.972 1.563 ( 0.933 1.616 0.639) 1.972 1.692 ( -0.491 -0.850 -0.001) 0.982 1.692 ( 0.491 0.850 -0.001) 0.982 1.830 ( -0.000 -0.000 1.297) 1.297 1.972 ( -0.000 -0.000 -0.981) 0.981 2.306 ( -0.278 -0.482 -0.138) 0.573 2.306 ( 0.278 0.482 -0.138) 0.573 2.668 ( -0.423 -0.733 -0.102) 0.852 2.668 ( 0.423 0.733 -0.102) 0.852 2.853 ( -0.000 -0.000 1.395) 1.395 2.882 ( -0.000 -0.000 -1.172) 1.172 2.986 ( -1.526 -2.644 -0.455) 3.087 2.986 ( 1.526 2.644 -0.455) 3.087 3.046 ( -2.152 -3.727 0.479) 4.331 3.046 ( 2.152 3.727 0.479) 4.331 3.124 ( -0.000 -0.000 1.244) 1.244 3.157 ( -0.000 -0.000 -1.411) 1.411 3.284 ( -0.340 -0.590 0.035) 0.682 3.284 ( 0.340 0.590 0.035) 0.682 3.911 ( -0.000 -0.000 -0.529) 0.529 4.019 ( -0.000 -0.000 0.709) 0.709 4.024 ( -0.216 -0.375 -0.101) 0.444 4.024 ( 0.216 0.375 -0.101) 0.444 4.499 ( -0.003 -0.005 -0.182) 0.182 4.499 ( 0.003 0.005 -0.182) 0.182 4.670 ( -0.131 -0.227 0.459) 0.528 4.670 ( 0.131 0.227 0.459) 0.528 4.712 ( 0.000 0.000 2.338) 2.338 4.757 ( -0.000 -0.000 -3.041) 3.041 4.993 ( -0.000 -0.000 1.870) 1.870 5.035 ( -0.166 -0.288 -0.245) 0.413 5.035 ( 0.166 0.288 -0.245) 0.413 5.046 ( -0.000 -0.000 -1.198) 1.198 5.340 ( -0.319 -0.553 0.062) 0.641 5.340 ( 0.319 0.553 0.062) 0.641 6.222 ( -0.032 -0.055 -0.004) 0.064 6.222 ( 0.032 0.055 -0.004) 0.064 8.934 ( -0.050 -0.086 0.078) 0.126 8.934 ( 0.050 0.086 0.078) 0.126 13.081 ( -0.000 -0.000 -1.804) 1.804 13.157 ( -0.000 -0.000 2.186) 2.186 13.229 ( -0.004 -0.007 -0.358) 0.358 13.229 ( 0.004 0.007 -0.358) 0.358 13.290 ( -0.481 -0.833 -0.001) 0.961 13.290 ( 0.481 0.833 -0.001) 0.961 13.327 ( 0.000 0.000 2.333) 2.333 13.359 ( -0.000 -0.000 -2.714) 2.714 13.799 ( -0.113 -0.196 0.292) 0.370 13.799 ( 0.113 0.196 0.292) 0.370 ======================= Grid point 91 (13/43) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 0.000 -0.000 11.221) 11.221 0.224 ( 0.000 0.000 11.221) 11.221 0.330 ( 0.000 0.000 14.819) 14.819 0.486 ( 0.000 0.000 -2.296) 2.296 0.486 ( 0.000 0.000 -2.296) 2.296 0.498 ( 0.000 0.000 4.754) 4.754 0.514 ( 0.000 -0.000 -1.365) 1.365 0.598 ( 0.000 0.000 0.988) 0.988 0.598 ( 0.000 0.000 0.988) 0.988 0.692 ( -0.000 -0.000 -3.211) 3.211 0.692 ( 0.000 0.000 -3.211) 3.211 0.884 ( 0.000 -0.000 -7.428) 7.428 1.878 ( 0.000 -0.000 1.623) 1.623 1.878 ( 0.000 0.000 1.623) 1.623 1.949 ( 0.000 -0.000 -1.384) 1.384 1.949 ( 0.000 0.000 -1.384) 1.384 2.217 ( 0.000 -0.000 0.878) 0.878 2.259 ( 0.000 0.000 -0.891) 0.891 2.650 ( 0.000 -0.000 0.283) 0.283 2.650 ( 0.000 0.000 0.283) 0.283 2.665 ( 0.000 0.000 -0.390) 0.390 2.665 ( 0.000 0.000 -0.390) 0.390 2.859 ( 0.000 0.000 0.208) 0.208 2.873 ( 0.000 -0.000 -0.378) 0.378 3.321 ( -0.000 -0.000 0.274) 0.274 3.321 ( 0.000 0.000 0.274) 0.274 3.328 ( 0.000 -0.000 -0.058) 0.058 3.328 ( 0.000 0.000 -0.058) 0.058 3.582 ( 0.000 -0.000 0.884) 0.884 3.624 ( 0.000 -0.000 -0.912) 0.912 3.840 ( -0.000 0.000 0.673) 0.673 3.840 ( 0.000 0.000 0.673) 0.673 3.878 ( 0.000 -0.000 -0.933) 0.933 3.878 ( 0.000 0.000 -0.933) 0.933 4.368 ( 0.000 0.000 1.296) 1.296 4.424 ( 0.000 -0.000 -1.093) 1.093 4.521 ( 0.000 -0.000 1.191) 1.191 4.521 ( 0.000 0.000 1.191) 1.191 4.580 ( 0.000 0.000 -1.296) 1.296 4.580 ( 0.000 0.000 -1.296) 1.296 4.922 ( 0.000 -0.000 1.303) 1.303 4.922 ( 0.000 0.000 1.303) 1.303 4.978 ( 0.000 -0.000 -1.077) 1.077 4.978 ( 0.000 0.000 -1.077) 1.077 5.920 ( 0.000 0.000 0.503) 0.503 5.946 ( 0.000 -0.000 -0.594) 0.594 6.318 ( 0.000 -0.000 0.454) 0.454 6.338 ( 0.000 0.000 -0.390) 0.390 8.944 ( 0.000 0.000 0.599) 0.599 8.973 ( 0.000 -0.000 -0.607) 0.607 12.738 ( 0.000 0.000 0.643) 0.643 12.738 ( 0.000 0.000 0.643) 0.643 12.768 ( 0.000 -0.000 -0.644) 0.644 12.768 ( -0.000 0.000 -0.644) 0.644 12.996 ( 0.000 -0.000 0.001) 0.001 12.996 ( 0.000 0.000 0.001) 0.001 12.997 ( 0.000 -0.000 0.001) 0.001 12.997 ( 0.000 0.000 0.001) 0.001 13.785 ( 0.000 0.000 0.948) 0.948 13.830 ( 0.000 -0.000 -0.936) 0.936 ======================= Grid point 92 (14/43) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 2.604 -4.511 9.783) 11.083 0.370 ( 5.157 4.691 4.156) 8.116 0.476 ( -0.096 -0.268 -1.128) 1.163 0.488 ( -1.344 0.044 -2.177) 2.558 0.543 ( 7.490 3.758 1.386) 8.494 0.589 ( 6.538 0.412 0.969) 6.622 0.625 ( 7.346 6.330 1.517) 9.815 0.680 ( 5.759 8.720 2.063) 10.651 0.779 ( 7.821 2.789 -5.459) 9.937 0.818 ( 19.373 9.442 3.207) 21.789 0.870 ( 6.693 5.622 -5.477) 10.316 0.977 ( 14.250 7.322 -1.511) 16.092 1.912 ( 0.485 0.877 0.299) 1.045 1.920 ( 2.524 1.642 0.953) 3.158 1.960 ( -0.094 -0.313 0.517) 0.612 1.971 ( 1.704 1.153 -0.822) 2.215 2.176 ( 0.569 -0.454 0.941) 1.190 2.220 ( -2.659 -1.342 -0.961) 3.129 2.599 ( -4.312 -2.675 0.656) 5.117 2.642 ( -3.283 -1.806 -1.523) 4.044 2.691 ( 3.231 1.818 0.180) 3.711 2.699 ( 2.456 2.045 -0.151) 3.199 2.897 ( 1.355 1.010 0.171) 1.699 2.909 ( 3.096 1.558 -0.353) 3.484 3.283 ( -3.635 -0.225 0.443) 3.668 3.314 ( -1.271 -1.500 -0.759) 2.107 3.323 ( -0.910 0.115 0.920) 1.299 3.375 ( 1.927 -1.326 -1.863) 2.991 3.526 ( -3.976 -2.327 0.633) 4.650 3.556 ( -5.187 -2.472 -0.498) 5.767 3.858 ( 0.744 0.291 -0.194) 0.822 3.870 ( 1.743 0.933 0.206) 1.988 3.888 ( 1.345 0.000 -0.575) 1.463 3.905 ( 0.980 2.085 -0.427) 2.343 4.375 ( 0.532 0.474 0.908) 1.154 4.411 ( -0.636 -0.910 -0.593) 1.259 4.538 ( 1.781 0.413 0.075) 1.830 4.567 ( 2.088 1.960 0.885) 2.998 4.573 ( -0.409 2.247 -0.783) 2.415 4.616 ( 2.955 -0.037 -0.453) 2.990 4.926 ( 1.378 -1.307 0.988) 2.141 4.973 ( -0.581 0.918 -1.211) 1.627 5.003 ( 2.180 -0.156 -0.000) 2.185 5.068 ( 3.672 3.800 -5.851) 7.884 5.870 ( -4.344 -2.481 0.473) 5.025 5.871 ( -4.805 -2.839 1.027) 5.675 6.305 ( -0.850 -0.547 0.155) 1.022 6.320 ( -1.373 -0.749 -0.383) 1.611 8.934 ( -0.763 -0.383 0.418) 0.950 8.945 ( -0.945 -0.677 0.246) 1.188 12.772 ( 2.895 1.616 0.561) 3.362 12.802 ( 2.689 1.857 -0.738) 3.350 12.863 ( 7.325 3.818 1.012) 8.322 12.980 ( 1.734 0.894 -1.574) 2.507 13.023 ( 4.307 0.640 0.330) 4.367 13.033 ( 1.711 3.210 -0.558) 3.680 13.059 ( 6.143 3.110 -2.558) 7.345 13.081 ( 8.522 5.120 -6.285) 11.762 13.786 ( 0.071 0.035 0.815) 0.819 13.826 ( -0.360 -0.185 -0.858) 0.948 ======================= Grid point 93 (15/43) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 6.044 -2.228 4.348) 7.772 0.428 ( -0.883 0.216 -1.486) 1.742 0.489 ( 3.396 2.281 -0.534) 4.126 0.500 ( 1.603 1.509 -0.926) 2.389 0.682 ( 4.529 1.972 0.815) 5.006 0.718 ( 3.910 3.623 -0.391) 5.345 0.736 ( 7.049 1.771 1.622) 7.446 0.889 ( 3.693 4.650 -5.002) 7.764 0.943 ( 11.077 7.380 2.404) 13.526 1.064 ( 9.525 4.302 -2.650) 10.782 1.303 ( 19.293 11.218 2.377) 22.443 1.368 ( 16.117 9.342 -0.205) 18.630 1.859 ( -5.203 -1.031 1.275) 5.455 1.925 ( -1.724 -3.859 -1.610) 4.522 1.976 ( 0.404 1.191 1.191) 1.732 2.005 ( 0.774 0.332 0.073) 0.846 2.181 ( 0.659 0.765 0.828) 1.306 2.225 ( 2.427 1.106 -1.006) 2.850 2.519 ( -1.766 -0.352 0.838) 1.986 2.560 ( -2.162 -1.820 -0.903) 2.966 2.763 ( 2.757 1.554 0.526) 3.208 2.784 ( 3.969 2.364 -0.345) 4.633 2.918 ( 0.161 0.246 0.868) 0.916 2.961 ( 1.343 0.732 -0.972) 1.812 3.202 ( -4.718 -1.299 0.138) 4.895 3.240 ( -4.370 -3.643 -1.315) 5.839 3.296 ( -1.546 -1.223 1.950) 2.773 3.363 ( -1.135 -1.583 -1.107) 2.240 3.444 ( -2.382 -1.473 0.350) 2.823 3.458 ( -2.989 -0.948 -0.244) 3.146 3.874 ( 0.892 0.450 0.268) 1.035 3.905 ( 1.285 1.222 -1.062) 2.067 3.921 ( 1.989 0.312 0.522) 2.080 3.938 ( 1.016 1.302 0.040) 1.652 4.381 ( -0.039 -0.749 0.529) 0.918 4.408 ( 0.623 0.797 -0.585) 1.168 4.566 ( -0.051 1.484 0.101) 1.489 4.586 ( 2.147 -0.013 -0.754) 2.276 4.643 ( 2.456 2.435 1.072) 3.620 4.666 ( 2.049 0.915 0.119) 2.247 4.945 ( 1.776 -0.314 0.655) 1.919 4.982 ( 0.662 1.268 -1.132) 1.824 5.031 ( 1.245 -0.811 0.838) 1.706 5.099 ( -1.263 0.600 -2.682) 3.025 5.734 ( -7.027 -4.121 0.482) 8.160 5.738 ( -6.987 -3.966 0.243) 8.038 6.280 ( -1.178 -0.862 -0.103) 1.463 6.285 ( -1.650 -0.796 -0.225) 1.845 8.919 ( -0.461 -0.163 0.269) 0.558 8.931 ( -0.340 -0.308 -0.177) 0.492 12.858 ( 4.285 2.664 0.362) 5.059 12.886 ( 4.248 2.370 -0.923) 4.951 13.002 ( 0.841 0.844 0.821) 1.447 13.029 ( 6.098 2.737 0.020) 6.685 13.098 ( 3.624 2.635 1.056) 4.604 13.128 ( 5.566 2.708 1.962) 6.493 13.201 ( 6.893 3.365 -1.458) 7.807 13.243 ( 5.241 3.763 -4.216) 7.708 13.789 ( 0.195 0.102 0.449) 0.500 13.816 ( -0.479 -0.192 -0.684) 0.857 ======================= Grid point 94 (16/43) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 5.117 0.299 1.940) 5.481 0.443 ( 1.013 1.596 -1.183) 2.230 0.568 ( 4.223 3.401 0.407) 5.438 0.613 ( 7.489 3.492 -1.426) 8.385 0.753 ( 2.203 0.958 0.635) 2.484 0.773 ( 1.410 1.053 -0.209) 1.772 0.906 ( 7.746 2.648 1.821) 8.387 0.990 ( 2.671 4.042 -1.677) 5.127 1.149 ( 5.444 2.796 0.732) 6.164 1.227 ( 4.860 2.575 -2.404) 6.002 1.575 ( 3.617 2.265 1.924) 4.681 1.639 ( 5.924 3.554 -1.015) 6.982 1.759 ( -4.281 -0.949 1.249) 4.560 1.826 ( -3.724 -3.957 -1.725) 5.701 1.976 ( 0.329 1.985 1.385) 2.443 2.024 ( 1.826 -0.146 -0.760) 1.983 2.227 ( 2.312 1.606 1.175) 3.050 2.271 ( 1.654 0.763 -0.704) 1.953 2.553 ( 3.947 2.719 0.640) 4.835 2.584 ( 4.695 2.252 -0.660) 5.249 2.808 ( 1.344 0.615 0.950) 1.756 2.854 ( 1.773 0.764 -1.025) 2.185 2.907 ( -1.174 -0.514 1.217) 1.768 2.965 ( -1.040 -0.466 -1.264) 1.702 3.094 ( -4.656 -2.826 0.641) 5.484 3.140 ( -3.217 -1.923 -1.426) 4.010 3.258 ( -1.197 -0.847 1.792) 2.316 3.317 ( -2.121 -1.239 -0.846) 2.598 3.425 ( 0.329 0.228 0.206) 0.450 3.435 ( 0.196 0.149 -0.229) 0.336 3.897 ( 1.064 0.681 0.827) 1.510 3.939 ( 1.359 0.727 -1.062) 1.871 3.961 ( 1.959 0.934 0.160) 2.176 3.966 ( 1.017 0.879 0.047) 1.345 4.376 ( 0.627 -1.015 0.809) 1.441 4.424 ( -0.330 1.472 -1.284) 1.980 4.581 ( 0.943 0.324 0.900) 1.343 4.627 ( 1.613 1.153 -1.122) 2.278 4.687 ( 1.505 0.069 0.796) 1.704 4.703 ( 0.768 1.490 -0.008) 1.676 4.976 ( 1.551 0.624 0.762) 1.837 5.013 ( 0.453 0.371 -0.335) 0.675 5.034 ( 1.289 -0.837 0.037) 1.538 5.064 ( -2.412 -0.111 -0.958) 2.598 5.561 ( -7.567 -4.306 0.425) 8.716 5.575 ( -6.868 -3.970 -0.178) 7.935 6.249 ( -1.202 -0.759 0.034) 1.423 6.255 ( -1.077 -0.572 -0.198) 1.236 8.916 ( 0.005 0.089 0.176) 0.198 8.925 ( -0.124 -0.116 -0.208) 0.268 12.955 ( 3.474 2.545 0.138) 4.308 12.975 ( 3.520 1.107 -0.769) 3.770 13.027 ( 1.001 1.393 0.890) 1.932 13.097 ( 1.649 0.256 -2.181) 2.746 13.214 ( 4.680 3.340 2.534) 6.283 13.244 ( 4.651 1.905 2.481) 5.605 13.333 ( 4.340 2.647 -1.461) 5.290 13.362 ( 4.964 2.899 -1.437) 5.926 13.793 ( 0.056 0.102 0.021) 0.118 13.810 ( -0.038 0.083 -0.678) 0.684 ======================= Grid point 95 (17/43) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 2.198 0.513 1.111) 2.516 0.461 ( 0.062 -0.218 -0.094) 0.245 0.695 ( 4.418 3.898 2.103) 6.256 0.765 ( 3.761 2.238 -1.086) 4.509 0.781 ( 0.538 0.452 0.535) 0.884 0.795 ( 1.155 0.080 0.154) 1.168 1.015 ( 1.364 1.810 2.246) 3.191 1.042 ( 1.567 0.351 1.086) 1.938 1.207 ( 0.732 1.222 -1.259) 1.901 1.262 ( -0.336 -2.002 -3.522) 4.065 1.570 ( -1.441 -0.731 2.321) 2.828 1.655 ( -2.352 1.478 -1.359) 3.092 1.707 ( -0.203 -3.122 0.800) 3.229 1.760 ( -1.435 -0.089 -1.544) 2.110 2.033 ( 1.652 2.165 0.025) 2.723 2.059 ( 1.438 -0.090 -0.987) 1.747 2.268 ( 1.317 -0.155 0.891) 1.598 2.296 ( 0.399 0.828 -0.276) 0.960 2.670 ( 4.431 2.970 0.806) 5.395 2.701 ( 3.935 1.970 -0.533) 4.433 2.830 ( 0.640 0.593 0.661) 1.095 2.855 ( -0.132 -1.521 -0.216) 1.541 2.875 ( -1.702 -0.238 0.876) 1.929 2.922 ( -2.490 -1.008 -1.031) 2.877 3.029 ( -0.968 -0.571 1.027) 1.522 3.086 ( -1.185 -1.072 -1.489) 2.185 3.245 ( -0.120 0.195 1.062) 1.086 3.277 ( -1.075 -0.826 -0.426) 1.421 3.438 ( 0.146 0.715 0.119) 0.739 3.446 ( 0.647 -0.218 -0.236) 0.723 3.919 ( 0.692 0.273 0.976) 1.228 3.960 ( 0.405 0.312 -0.771) 0.925 3.988 ( 0.658 0.222 0.188) 0.719 3.997 ( 0.899 0.754 -0.212) 1.192 4.381 ( 0.835 -0.831 0.744) 1.393 4.425 ( -0.892 1.192 -1.140) 1.875 4.600 ( 0.932 -0.269 0.754) 1.229 4.655 ( -0.218 1.796 -1.712) 2.491 4.707 ( 0.779 0.012 0.690) 1.041 4.720 ( 0.770 -0.587 0.161) 0.982 4.991 ( -0.637 0.108 0.367) 0.743 5.010 ( 0.691 -0.896 0.676) 1.318 5.023 ( -1.152 0.492 0.152) 1.262 5.071 ( 1.228 0.418 -0.899) 1.578 5.424 ( -3.531 -2.164 0.613) 4.186 5.453 ( -3.245 -1.715 -0.579) 3.716 6.229 ( -0.374 -0.456 0.155) 0.610 6.238 ( -0.497 -0.052 -0.209) 0.542 8.919 ( 0.117 0.124 0.059) 0.181 8.923 ( -0.083 -0.042 -0.110) 0.144 13.014 ( 1.129 0.253 0.236) 1.181 13.015 ( 0.886 0.725 0.211) 1.164 13.063 ( 0.990 1.058 -0.448) 1.517 13.115 ( 0.603 -0.158 -2.066) 2.158 13.296 ( 1.924 1.291 1.901) 2.997 13.310 ( 1.491 0.486 2.340) 2.817 13.402 ( 1.256 1.510 -0.136) 1.969 13.446 ( 2.305 0.619 -0.916) 2.556 13.792 ( -0.160 0.125 -0.086) 0.220 13.815 ( 0.229 0.184 -1.084) 1.123 ======================= Grid point 101 (18/43) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 1.855 3.213 1.623) 4.049 0.447 ( 0.400 0.693 -0.089) 0.805 0.502 ( 1.590 2.755 -0.584) 3.234 0.513 ( 1.271 2.202 -0.337) 2.565 0.599 ( 2.555 4.425 0.335) 5.121 0.683 ( 4.864 8.424 1.438) 9.833 0.701 ( 1.914 3.315 -0.324) 3.841 0.877 ( 5.786 10.022 3.721) 12.156 0.936 ( 2.564 4.440 -3.691) 6.317 0.950 ( 6.532 11.314 -4.757) 13.904 1.177 ( 12.453 21.570 2.475) 25.029 1.258 ( 9.500 16.454 -0.113) 19.000 1.903 ( -2.153 -3.730 1.876) 4.698 1.914 ( -1.753 -3.036 -1.418) 3.781 1.972 ( 1.446 2.505 0.711) 2.979 2.011 ( 1.476 2.556 0.258) 2.963 2.186 ( 0.664 1.150 -1.029) 1.680 2.190 ( -0.433 -0.750 0.336) 0.929 2.537 ( -1.328 -2.300 1.131) 2.886 2.578 ( -1.876 -3.249 -1.266) 3.960 2.761 ( 2.129 3.688 0.233) 4.265 2.764 ( 2.653 4.595 -0.115) 5.307 2.914 ( -0.106 -0.183 0.614) 0.649 2.930 ( 0.335 0.581 -0.587) 0.892 3.258 ( -1.852 -3.209 -1.164) 3.883 3.264 ( -1.591 -2.756 1.664) 3.592 3.321 ( -1.481 -2.564 -1.596) 3.364 3.324 ( -0.714 -1.237 0.769) 1.623 3.455 ( -2.321 -4.019 0.273) 4.649 3.482 ( -2.459 -4.259 -0.368) 4.932 3.869 ( 0.391 0.678 0.350) 0.857 3.894 ( 0.903 1.563 0.183) 1.815 3.904 ( 0.975 1.688 -1.106) 2.242 3.946 ( 0.929 1.609 0.253) 1.875 4.390 ( -0.445 -0.771 -0.430) 0.989 4.399 ( 1.109 1.921 0.544) 2.284 4.562 ( 0.963 1.668 -0.471) 1.983 4.576 ( -0.415 -0.719 0.815) 1.163 4.632 ( 1.449 2.509 -1.142) 3.114 4.657 ( 2.395 4.148 1.050) 4.903 4.918 ( 0.301 0.521 0.297) 0.671 4.990 ( 0.168 0.291 -0.353) 0.487 5.008 ( 0.531 0.919 -0.125) 1.069 5.117 ( 0.349 0.605 -2.881) 2.964 5.775 ( -3.736 -6.471 0.631) 7.499 5.780 ( -3.756 -6.505 0.297) 7.517 6.286 ( -0.717 -1.241 -0.136) 1.440 6.296 ( -0.906 -1.569 -0.210) 1.824 8.924 ( -0.287 -0.497 0.339) 0.667 8.932 ( -0.271 -0.470 -0.157) 0.565 12.836 ( 2.634 4.562 0.330) 5.278 12.861 ( 2.274 3.938 -0.839) 4.624 12.985 ( 3.970 6.877 1.010) 8.005 13.015 ( 1.125 1.948 0.927) 2.433 13.046 ( 1.848 3.201 1.291) 3.915 13.122 ( 2.693 4.664 -0.809) 5.446 13.143 ( 3.321 5.753 -0.897) 6.703 13.211 ( 3.598 6.232 -4.797) 8.648 13.788 ( 0.083 0.144 0.549) 0.574 13.819 ( -0.250 -0.434 -0.706) 0.865 ======================= Grid point 102 (19/43) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 2.954 7.537 -1.682) 8.268 0.462 ( 0.515 2.659 -0.285) 2.724 0.556 ( 1.274 4.787 -0.539) 4.983 0.574 ( 2.992 4.905 -0.130) 5.747 0.702 ( 4.256 1.461 0.359) 4.514 0.750 ( 1.832 0.781 0.096) 1.994 0.869 ( 4.828 9.257 -0.408) 10.448 1.007 ( 1.939 5.719 -0.330) 6.048 1.098 ( 6.552 8.952 1.793) 11.238 1.184 ( 6.629 8.109 -2.695) 10.815 1.517 ( 7.024 7.324 1.225) 10.222 1.544 ( 9.830 8.012 0.234) 12.684 1.798 ( -3.992 -5.340 2.132) 7.000 1.815 ( -2.938 -6.626 -2.253) 7.590 2.011 ( 0.024 0.532 -0.783) 0.947 2.023 ( -2.180 1.259 1.199) 2.788 2.205 ( 1.894 1.995 0.888) 2.891 2.228 ( 3.301 0.143 -0.469) 3.337 2.544 ( 1.544 3.325 0.892) 3.773 2.560 ( 1.392 2.431 -1.111) 3.013 2.817 ( -0.420 3.272 0.530) 3.341 2.844 ( 1.436 2.755 -0.292) 3.120 2.893 ( 0.569 -2.758 0.631) 2.886 2.932 ( 1.240 -3.090 -0.702) 3.403 3.171 ( -4.897 -2.269 -0.593) 5.429 3.189 ( -4.202 -0.827 -0.415) 4.303 3.270 ( -1.460 -1.115 1.348) 2.279 3.317 ( 1.120 -2.745 -0.526) 3.011 3.387 ( -0.772 -4.039 0.138) 4.114 3.413 ( -0.307 -3.750 -0.172) 3.767 3.886 ( 0.781 0.650 0.818) 1.304 3.927 ( 1.256 1.230 -0.896) 1.974 3.948 ( 1.470 2.474 -0.363) 2.901 3.973 ( 0.437 1.706 0.378) 1.801 4.381 ( -0.559 0.965 -0.227) 1.137 4.447 ( 1.007 2.909 -0.129) 3.081 4.558 ( 0.121 -1.416 0.708) 1.588 4.599 ( 1.841 0.793 -0.279) 2.024 4.683 ( 1.100 2.687 0.047) 2.904 4.724 ( 0.896 3.210 0.087) 3.333 4.942 ( 1.918 0.195 0.397) 1.968 5.001 ( 1.076 0.252 -0.460) 1.197 5.019 ( -0.060 -0.038 0.222) 0.233 5.102 ( -1.746 -0.502 -1.059) 2.103 5.625 ( -5.959 -6.650 0.257) 8.934 5.630 ( -5.450 -6.695 0.115) 8.634 6.259 ( -0.989 -1.217 -0.236) 1.586 6.265 ( -0.977 -1.106 0.015) 1.475 8.918 ( -0.092 0.080 0.258) 0.286 8.927 ( -0.119 -0.044 -0.272) 0.300 12.936 ( 3.004 4.846 0.109) 5.702 12.945 ( 2.896 3.426 -0.985) 4.593 13.048 ( -0.100 3.580 1.435) 3.858 13.080 ( 2.285 2.444 -0.965) 3.483 13.159 ( 5.294 3.839 2.562) 7.023 13.208 ( 2.426 4.135 0.298) 4.804 13.271 ( 5.378 3.491 -1.426) 6.568 13.319 ( 3.495 3.491 -1.497) 5.161 13.792 ( 0.199 0.207 0.108) 0.307 13.811 ( -0.223 -0.316 -0.526) 0.653 ======================= Grid point 103 (20/43) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.445 6.367 -0.175) 6.385 0.497 ( -0.845 3.746 -0.264) 3.849 0.670 ( 4.469 6.119 0.503) 7.594 0.712 ( 5.860 6.224 -0.567) 8.567 0.762 ( 2.053 0.264 0.295) 2.091 0.776 ( 1.091 -0.326 0.160) 1.150 1.015 ( 2.377 7.124 -0.840) 7.557 1.079 ( -0.248 4.210 2.744) 5.031 1.239 ( 0.840 5.395 -0.308) 5.469 1.296 ( -1.659 5.890 -2.182) 6.497 1.583 ( -1.049 -1.190 1.402) 2.117 1.674 ( 1.270 0.194 -0.989) 1.621 1.684 ( -2.117 -5.601 0.823) 6.044 1.748 ( 1.212 -3.370 -0.900) 3.692 1.998 ( 1.337 -0.619 0.000) 1.473 2.022 ( 1.435 -1.588 -0.340) 2.167 2.256 ( 1.147 1.612 0.296) 2.001 2.286 ( 2.022 1.190 0.183) 2.354 2.636 ( 3.403 4.730 0.776) 5.878 2.655 ( 3.880 3.858 -0.692) 5.515 2.819 ( 0.426 -0.605 0.713) 1.028 2.847 ( 0.144 0.114 -0.190) 0.264 2.898 ( -0.856 -0.874 -0.006) 1.223 2.926 ( 1.270 -1.173 -0.365) 1.767 3.070 ( -4.866 -0.770 0.690) 4.975 3.109 ( -3.512 -1.287 -1.345) 3.975 3.250 ( -0.229 -0.057 1.184) 1.207 3.289 ( -1.506 -1.386 -0.495) 2.106 3.369 ( 3.801 -5.429 -0.348) 6.636 3.395 ( 2.238 -4.215 0.252) 4.779 3.907 ( 0.951 0.372 1.078) 1.485 3.959 ( 0.794 1.438 -0.991) 1.919 3.991 ( 0.298 1.664 -0.075) 1.692 3.994 ( 0.682 1.645 0.081) 1.782 4.390 ( -0.486 2.390 -0.179) 2.446 4.470 ( -1.452 2.537 -0.021) 2.923 4.568 ( 1.872 -0.196 0.038) 1.883 4.634 ( 1.518 -0.022 -0.319) 1.551 4.721 ( 0.213 2.916 0.789) 3.029 4.750 ( -0.783 2.206 -0.649) 2.430 4.976 ( 1.574 -0.194 0.698) 1.733 5.005 ( -0.504 -0.505 0.505) 0.875 5.029 ( 1.032 0.200 -0.455) 1.145 5.066 ( -1.099 -0.298 -0.608) 1.291 5.464 ( -5.064 -5.122 0.407) 7.215 5.484 ( -4.076 -4.977 -0.322) 6.441 6.233 ( -0.723 -0.794 -0.086) 1.078 6.244 ( -0.517 -0.620 0.006) 0.807 8.920 ( 0.019 0.389 0.132) 0.411 8.926 ( -0.128 0.213 -0.182) 0.308 13.003 ( 1.104 1.917 -0.541) 2.278 13.027 ( 1.342 4.466 0.336) 4.675 13.084 ( -0.242 3.997 0.652) 4.057 13.126 ( 0.107 2.772 -1.875) 3.348 13.262 ( 3.427 1.268 1.967) 4.150 13.279 ( 2.349 1.386 1.389) 3.061 13.374 ( 3.538 1.136 -0.541) 3.755 13.398 ( 3.209 0.573 -0.695) 3.333 13.795 ( -0.055 0.138 -0.104) 0.182 13.809 ( 0.329 -0.178 -0.720) 0.812 ======================= Grid point 104 (21/43) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( -2.354 4.078 0.588) 4.745 0.501 ( -2.443 4.232 -0.471) 4.910 0.751 ( -0.539 0.933 0.586) 1.227 0.779 ( 0.658 -1.140 -0.019) 1.316 0.785 ( -0.494 0.856 1.553) 1.841 0.824 ( -1.359 2.355 -0.386) 2.746 1.076 ( -1.861 3.223 -1.915) 4.186 1.082 ( -2.111 3.656 4.646) 6.277 1.250 ( -1.278 2.214 -2.468) 3.553 1.301 ( -4.297 7.442 -0.917) 8.642 1.563 ( 0.099 -0.172 0.984) 1.004 1.624 ( 2.613 -4.525 1.340) 5.394 1.679 ( -0.408 0.706 -2.051) 2.207 1.745 ( 0.737 -1.277 -0.522) 1.564 2.021 ( 2.035 -3.524 1.167) 4.233 2.028 ( 1.563 -2.707 -1.926) 3.671 2.272 ( -0.421 0.728 -0.092) 0.846 2.310 ( -0.165 0.285 0.475) 0.578 2.700 ( 0.201 -0.349 0.402) 0.569 2.702 ( 0.882 -1.528 0.001) 1.765 2.850 ( -0.812 1.406 0.480) 1.693 2.859 ( -0.257 0.446 0.283) 0.587 2.888 ( -1.279 2.216 -0.353) 2.583 2.906 ( -0.008 0.013 -0.344) 0.344 3.015 ( 0.354 -0.614 1.186) 1.382 3.067 ( 0.341 -0.591 -1.567) 1.709 3.254 ( -0.275 0.477 0.867) 1.027 3.263 ( 0.395 -0.685 -0.332) 0.858 3.380 ( 3.411 -5.909 -0.601) 6.849 3.393 ( 2.709 -4.692 0.466) 5.438 3.919 ( 0.121 -0.210 1.087) 1.114 3.974 ( -0.566 0.980 -0.636) 1.298 4.000 ( -0.518 0.897 -0.074) 1.039 4.012 ( -0.337 0.584 -0.198) 0.703 4.401 ( -1.429 2.474 -0.180) 2.863 4.466 ( -1.350 2.339 0.140) 2.704 4.590 ( -0.170 0.294 -0.286) 0.444 4.646 ( 0.616 -1.067 -0.714) 1.424 4.741 ( -1.233 2.136 1.042) 2.677 4.751 ( -1.167 2.021 -0.457) 2.379 4.986 ( 0.351 -0.607 0.178) 0.724 4.994 ( -0.139 0.241 0.580) 0.644 5.038 ( -0.222 0.384 0.798) 0.913 5.065 ( 0.528 -0.914 -1.245) 1.632 5.387 ( 0.810 -1.403 0.469) 1.687 5.419 ( 0.926 -1.604 -0.475) 1.912 6.222 ( 0.119 -0.206 -0.006) 0.237 6.236 ( 0.108 -0.187 -0.024) 0.218 8.924 ( -0.191 0.331 0.029) 0.383 8.925 ( -0.175 0.304 -0.084) 0.361 13.021 ( -0.602 1.043 -0.083) 1.207 13.062 ( -1.828 3.166 0.529) 3.694 13.104 ( -1.745 3.023 -0.038) 3.491 13.140 ( -1.497 2.592 -2.211) 3.722 13.298 ( 0.599 -1.037 1.624) 2.017 13.307 ( 0.414 -0.717 1.678) 1.871 13.409 ( 0.424 -0.735 0.913) 1.246 13.431 ( 1.253 -2.170 -1.358) 2.850 13.795 ( -0.085 0.147 -0.062) 0.181 13.812 ( 0.227 -0.393 -1.002) 1.100 ======================= Grid point 112 (22/43) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 3.421 5.924 -2.246) 7.200 0.521 ( 1.874 3.246 0.183) 3.753 0.667 ( 3.590 6.217 -1.844) 7.412 0.697 ( 4.348 7.530 1.966) 8.915 0.735 ( 0.862 1.494 -0.186) 1.735 0.762 ( 0.386 0.668 0.382) 0.860 1.039 ( 3.987 6.906 -3.718) 8.798 1.106 ( 2.388 4.137 3.854) 6.138 1.263 ( 4.040 6.997 1.155) 8.162 1.366 ( 4.837 8.378 -1.609) 9.807 1.583 ( -0.040 -0.069 1.012) 1.015 1.647 ( -0.430 -0.744 1.802) 1.997 1.675 ( -2.024 -3.506 -0.560) 4.087 1.697 ( -1.956 -3.387 -1.771) 4.294 1.993 ( -1.064 -1.843 -2.030) 2.941 1.997 ( -1.855 -3.214 1.901) 4.169 2.259 ( 1.484 2.571 -0.922) 3.109 2.264 ( 1.609 2.787 1.464) 3.535 2.636 ( 2.797 4.845 0.420) 5.610 2.644 ( 2.803 4.855 -0.466) 5.626 2.813 ( -1.290 -2.234 0.496) 2.626 2.851 ( -0.799 -1.384 0.029) 1.598 2.894 ( 0.013 0.023 -0.473) 0.474 2.896 ( 1.428 2.473 -0.039) 2.856 3.123 ( -1.674 -2.899 0.035) 3.348 3.170 ( -1.290 -2.234 -0.604) 2.649 3.248 ( -1.260 -2.183 -0.586) 2.587 3.264 ( -0.701 -1.214 0.846) 1.638 3.313 ( -2.002 -3.468 0.682) 4.062 3.329 ( -1.767 -3.060 -0.465) 3.564 3.900 ( 0.448 0.777 1.147) 1.456 3.960 ( 1.091 1.890 -1.097) 2.443 3.998 ( 1.274 2.207 -0.410) 2.581 4.000 ( 0.545 0.944 0.427) 1.171 4.414 ( 1.207 2.091 -0.752) 2.529 4.499 ( 0.590 1.022 0.724) 1.384 4.548 ( 0.995 1.723 -0.268) 2.007 4.624 ( 1.017 1.762 0.370) 2.068 4.736 ( 1.279 2.216 1.025) 2.757 4.765 ( 0.352 0.610 -1.525) 1.680 4.961 ( 1.004 1.739 1.092) 2.286 5.004 ( 0.168 0.290 -0.562) 0.654 5.021 ( 0.057 0.098 0.314) 0.334 5.078 ( -1.007 -1.745 -0.621) 2.108 5.487 ( -4.001 -6.930 0.375) 8.011 5.491 ( -3.856 -6.679 -0.271) 7.717 6.236 ( -0.581 -1.006 -0.291) 1.198 6.244 ( -0.536 -0.929 0.202) 1.092 8.923 ( 0.200 0.346 0.168) 0.434 8.928 ( 0.103 0.178 -0.218) 0.300 13.005 ( 1.574 2.726 -0.844) 3.259 13.041 ( 2.950 5.110 0.194) 5.904 13.127 ( 2.069 3.584 1.661) 4.460 13.134 ( 1.919 3.323 -0.620) 3.887 13.229 ( 1.601 2.772 1.328) 3.466 13.272 ( 1.264 2.189 -0.584) 2.594 13.331 ( 1.392 2.412 -1.169) 3.020 13.372 ( 1.013 1.755 0.451) 2.076 13.797 ( 0.138 0.239 -0.265) 0.382 13.805 ( -0.150 -0.260 -0.336) 0.450 ======================= Grid point 113 (23/43) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( -0.520 4.856 -0.171) 4.886 0.578 ( -0.342 4.119 -0.534) 4.167 0.737 ( 0.886 -0.506 -0.211) 1.042 0.750 ( 0.887 -1.364 -0.004) 1.627 0.818 ( 1.464 5.708 0.145) 5.895 0.845 ( 3.346 5.696 0.433) 6.621 1.126 ( 0.226 3.415 -6.020) 6.924 1.152 ( -1.260 2.880 6.716) 7.415 1.338 ( -2.249 5.302 0.035) 5.759 1.459 ( -3.131 7.750 -0.251) 8.363 1.542 ( -0.255 -4.359 0.939) 4.466 1.560 ( -0.084 -2.759 -0.384) 2.787 1.682 ( 0.184 0.232 -1.453) 1.483 1.709 ( 2.345 -0.725 0.627) 2.533 1.939 ( 0.798 -4.925 2.318) 5.501 1.969 ( 1.096 -2.814 -2.638) 4.009 2.288 ( -0.085 1.358 -0.467) 1.439 2.306 ( 0.970 0.569 0.790) 1.374 2.677 ( 0.048 -1.211 0.156) 1.222 2.686 ( 0.340 -0.307 -0.141) 0.479 2.846 ( 1.812 2.828 0.360) 3.378 2.860 ( 1.992 0.790 -0.399) 2.180 2.907 ( 0.807 2.886 0.259) 3.008 2.938 ( 0.382 2.588 -0.233) 2.626 3.045 ( -4.360 -1.584 0.753) 4.699 3.088 ( -4.435 -0.960 -1.221) 4.699 3.224 ( 2.125 -4.808 0.119) 5.258 3.229 ( 1.925 -6.476 -0.014) 6.756 3.279 ( 0.209 -0.361 0.217) 0.471 3.308 ( 1.295 -2.609 0.100) 2.914 3.914 ( 0.390 0.352 1.226) 1.334 3.992 ( 0.218 1.649 -0.865) 1.875 4.013 ( 0.221 0.795 0.100) 0.831 4.022 ( -0.168 0.690 -0.373) 0.802 4.451 ( -0.310 3.080 -0.719) 3.178 4.496 ( -0.579 0.346 0.487) 0.832 4.610 ( 1.492 3.805 -0.619) 4.134 4.651 ( -0.827 1.804 0.361) 2.017 4.757 ( 0.231 -1.794 -1.441) 2.313 4.764 ( 0.266 0.834 1.888) 2.081 4.994 ( -0.102 1.973 0.904) 2.173 5.005 ( -0.474 0.501 -0.270) 0.741 5.032 ( 1.062 0.102 0.175) 1.081 5.049 ( -0.196 -1.229 -0.786) 1.472 5.374 ( -2.144 -3.579 0.239) 4.179 5.391 ( -0.990 -4.101 -0.263) 4.227 6.222 ( -0.283 -0.295 -0.126) 0.427 6.231 ( -0.067 -0.607 0.110) 0.620 8.929 ( 0.030 0.415 0.048) 0.419 8.931 ( -0.077 0.282 -0.108) 0.312 13.044 ( 0.082 1.960 -0.200) 1.972 13.122 ( 0.226 4.823 0.628) 4.869 13.170 ( -1.258 4.232 0.340) 4.428 13.199 ( 0.059 4.262 -1.310) 4.459 13.263 ( 1.528 -1.027 0.760) 1.991 13.294 ( 0.067 0.287 0.555) 0.628 13.366 ( 2.685 -2.144 -1.289) 3.670 13.388 ( 0.653 -1.264 1.215) 1.871 13.798 ( -0.138 0.102 -0.174) 0.244 13.803 ( 0.286 -0.304 -0.532) 0.676 ======================= Grid point 118 (24/43) ======================= q-point: (-0.11 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( -2.286 3.959 3.764) 5.922 0.446 ( 1.369 -2.371 -2.991) 4.055 0.465 ( -3.312 5.737 0.828) 6.676 0.502 ( -1.175 2.036 -0.648) 2.438 0.645 ( -2.239 3.878 1.991) 4.901 0.648 ( -2.382 4.125 -1.634) 5.036 0.753 ( -6.000 10.392 4.052) 12.665 0.808 ( -6.282 10.881 0.467) 12.573 0.862 ( -2.126 3.682 -6.577) 7.832 1.018 ( -5.699 9.871 -1.864) 11.549 1.181 ( -11.743 20.340 2.698) 23.641 1.255 ( -9.599 16.625 -0.343) 19.200 1.864 ( 2.616 -4.531 0.497) 5.255 1.947 ( 0.221 -0.383 0.202) 0.486 1.993 ( -1.490 2.580 1.235) 3.225 1.994 ( -0.724 1.253 -0.514) 1.536 2.174 ( 1.043 -1.807 -0.491) 2.143 2.204 ( -0.892 1.545 -0.199) 1.796 2.528 ( 1.854 -3.211 0.800) 3.793 2.585 ( 1.378 -2.387 -0.954) 2.917 2.756 ( -2.446 4.236 0.144) 4.893 2.766 ( -2.481 4.296 -0.001) 4.961 2.908 ( 0.022 -0.038 0.350) 0.352 2.936 ( -0.195 0.338 -0.328) 0.510 3.218 ( 1.856 -3.214 0.034) 3.711 3.285 ( 1.352 -2.342 0.295) 2.720 3.313 ( 0.535 -0.927 -0.410) 1.146 3.371 ( 1.402 -2.428 -0.282) 2.817 3.455 ( 2.476 -4.288 0.525) 4.979 3.466 ( 2.669 -4.623 -0.575) 5.369 3.871 ( -0.283 0.491 0.260) 0.623 3.887 ( -0.850 1.473 -0.280) 1.723 3.913 ( -0.868 1.503 -0.740) 1.887 3.935 ( -1.239 2.145 0.453) 2.518 4.388 ( -0.634 1.098 -0.116) 1.273 4.411 ( -0.142 0.247 0.242) 0.374 4.545 ( 0.126 -0.218 -0.128) 0.282 4.575 ( -0.479 0.830 0.418) 1.045 4.617 ( -2.336 4.046 -0.594) 4.709 4.667 ( -1.304 2.259 0.566) 2.669 4.950 ( -0.414 0.717 1.478) 1.694 4.965 ( -0.136 0.236 -1.519) 1.543 5.040 ( -0.826 1.431 1.189) 2.036 5.090 ( -0.193 0.334 -4.211) 4.229 5.777 ( 3.678 -6.370 0.716) 7.390 5.778 ( 3.841 -6.652 0.203) 7.684 6.289 ( 0.602 -1.042 -0.021) 1.204 6.293 ( 1.010 -1.750 -0.326) 2.047 8.922 ( 0.329 -0.570 0.253) 0.705 8.935 ( 0.260 -0.450 -0.075) 0.524 12.834 ( -2.451 4.244 0.315) 4.911 12.860 ( -2.502 4.334 -0.816) 5.071 12.996 ( -4.446 7.701 1.567) 9.029 13.007 ( -0.785 1.359 0.386) 1.616 13.050 ( -1.527 2.645 1.042) 3.227 13.121 ( -2.977 5.156 -0.112) 5.955 13.156 ( -3.636 6.297 -0.130) 7.272 13.199 ( -3.195 5.533 -6.043) 8.795 13.788 ( -0.089 0.154 0.587) 0.613 13.818 ( 0.304 -0.527 -0.743) 0.961 ======================= Grid point 122 (25/43) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( -0.000 -0.000 -0.013) 0.013 0.632 ( -0.000 -0.000 -0.509) 0.509 0.723 ( -0.191 -0.330 0.019) 0.382 0.723 ( 0.191 0.330 0.019) 0.382 0.899 ( -0.534 -0.925 -0.163) 1.080 0.899 ( 0.534 0.925 -0.163) 1.080 1.159 ( -0.000 -0.000 -8.460) 8.460 1.179 ( -0.000 -0.000 8.996) 8.996 1.429 ( -2.147 -3.719 0.763) 4.361 1.429 ( 2.147 3.719 0.763) 4.361 1.558 ( -0.201 -0.348 -1.118) 1.188 1.558 ( 0.201 0.348 -1.118) 1.188 1.698 ( -0.491 -0.850 0.493) 1.098 1.698 ( 0.491 0.850 0.493) 1.098 1.870 ( -0.000 -0.000 2.771) 2.771 1.933 ( -0.000 -0.000 -3.026) 3.026 2.307 ( -0.243 -0.421 0.162) 0.512 2.307 ( 0.243 0.421 0.162) 0.512 2.666 ( -0.300 -0.520 -0.111) 0.611 2.666 ( 0.300 0.520 -0.111) 0.611 2.858 ( -0.000 -0.000 -1.324) 1.324 2.880 ( -0.000 -0.000 1.342) 1.342 2.985 ( -1.506 -2.609 0.341) 3.032 2.985 ( 1.506 2.609 0.341) 3.032 3.047 ( -2.110 -3.655 -0.431) 4.242 3.047 ( 2.110 3.655 -0.431) 4.242 3.128 ( -0.000 -0.000 -1.528) 1.528 3.149 ( -0.000 -0.000 1.317) 1.317 3.286 ( -0.289 -0.500 0.146) 0.596 3.286 ( 0.289 0.500 0.146) 0.596 3.918 ( -0.000 -0.000 1.256) 1.256 4.015 ( -0.000 -0.000 -1.105) 1.105 4.022 ( -0.110 -0.191 -0.059) 0.228 4.022 ( 0.110 0.191 -0.059) 0.228 4.492 ( -0.488 -0.845 -0.344) 1.035 4.492 ( 0.488 0.845 -0.344) 1.035 4.680 ( -0.454 -0.787 0.379) 0.985 4.680 ( 0.454 0.787 0.379) 0.985 4.706 ( 0.000 0.000 -2.250) 2.250 4.762 ( -0.000 -0.000 2.834) 2.834 5.014 ( -0.000 -0.000 -2.107) 2.107 5.026 ( -0.000 -0.000 1.596) 1.596 5.031 ( -0.047 -0.081 -0.028) 0.097 5.031 ( 0.047 0.081 -0.028) 0.097 5.340 ( -0.267 -0.463 -0.031) 0.535 5.340 ( 0.267 0.462 -0.031) 0.535 6.222 ( -0.142 -0.246 0.003) 0.284 6.222 ( 0.142 0.246 0.003) 0.284 8.934 ( -0.026 -0.044 -0.032) 0.060 8.934 ( 0.026 0.044 -0.032) 0.060 13.066 ( -0.000 -0.000 0.122) 0.122 13.197 ( -0.000 -0.000 2.182) 2.182 13.219 ( -0.221 -0.383 -0.419) 0.609 13.219 ( 0.221 0.383 -0.419) 0.609 13.294 ( 0.000 0.000 -4.161) 4.161 13.299 ( -0.274 -0.475 0.726) 0.910 13.299 ( 0.274 0.475 0.726) 0.910 13.367 ( -0.000 -0.000 1.841) 1.841 13.799 ( -0.042 -0.073 -0.289) 0.301 13.799 ( 0.042 0.073 -0.289) 0.301 ======================= Grid point 128 (26/43) ======================= q-point: (-0.22 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -0.907 1.197 -3.107) 3.451 0.434 ( 0.449 7.047 1.357) 7.190 0.547 ( -1.522 3.753 -0.394) 4.069 0.578 ( -4.038 6.463 -0.195) 7.624 0.720 ( -2.827 1.555 0.470) 3.261 0.731 ( -3.371 1.054 -0.032) 3.532 0.932 ( -1.969 11.124 1.613) 11.411 0.945 ( -3.166 5.716 -2.762) 7.094 1.083 ( -10.490 8.021 1.564) 13.297 1.197 ( -4.283 7.497 -2.125) 8.892 1.512 ( -7.477 7.918 1.221) 10.958 1.539 ( -9.616 6.869 0.271) 11.821 1.755 ( 3.265 -6.271 0.227) 7.073 1.869 ( 3.951 -6.116 -0.279) 7.286 1.981 ( 2.606 0.232 -0.151) 2.621 2.039 ( -0.432 1.504 0.479) 1.636 2.188 ( -2.825 1.075 0.522) 3.067 2.242 ( -2.400 1.132 -0.090) 2.656 2.528 ( -2.238 3.172 0.219) 3.888 2.576 ( -0.783 2.709 -0.438) 2.853 2.822 ( 0.363 3.363 0.677) 3.450 2.842 ( -1.689 3.070 -0.427) 3.530 2.895 ( -0.436 -2.274 0.767) 2.439 2.928 ( -1.331 -3.510 -0.855) 3.850 3.163 ( 2.794 -0.824 -0.436) 2.945 3.194 ( 5.608 -2.508 -0.442) 6.159 3.284 ( 2.048 -0.379 1.212) 2.410 3.326 ( 0.725 -2.470 -0.494) 2.621 3.384 ( -0.213 -4.656 0.131) 4.663 3.402 ( -0.287 -3.837 -0.182) 3.852 3.885 ( -0.771 0.684 0.748) 1.273 3.925 ( -1.519 1.442 -0.757) 2.228 3.949 ( -1.200 1.905 -0.438) 2.294 3.970 ( -0.653 2.066 0.380) 2.200 4.409 ( -0.062 1.730 -0.672) 1.857 4.420 ( 0.504 1.806 0.324) 1.903 4.556 ( -1.389 0.252 0.782) 1.614 4.591 ( -1.662 -1.056 -0.364) 2.003 4.696 ( -1.222 3.552 0.000) 3.756 4.702 ( -1.080 2.308 0.133) 2.552 4.963 ( -0.567 0.515 0.831) 1.130 4.987 ( -1.919 0.281 -0.808) 2.101 5.050 ( 0.580 0.284 1.325) 1.474 5.078 ( 1.188 -0.674 -2.240) 2.624 5.622 ( 5.943 -6.937 0.195) 9.137 5.631 ( 5.494 -6.506 0.176) 8.517 6.259 ( 1.040 -1.384 -0.203) 1.743 6.266 ( 0.945 -0.931 -0.017) 1.327 8.916 ( 0.035 0.010 0.172) 0.176 8.928 ( 0.202 -0.045 -0.186) 0.278 12.926 ( -2.996 4.168 -0.163) 5.135 12.959 ( -3.305 4.735 -0.881) 5.842 13.030 ( -0.008 2.199 1.108) 2.463 13.101 ( -1.612 3.020 -0.668) 3.488 13.149 ( -5.084 4.058 2.169) 6.857 13.220 ( -2.855 4.568 1.361) 5.556 13.287 ( -3.744 3.502 -1.748) 5.416 13.299 ( -5.071 3.275 -1.646) 6.257 13.792 ( -0.132 0.169 0.191) 0.287 13.807 ( 0.193 -0.503 -0.610) 0.814 ======================= Grid point 138 (27/43) ======================= q-point: (-0.33 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.251 4.604 -0.042) 4.611 0.489 ( -0.121 4.875 -0.489) 4.901 0.633 ( -4.390 4.735 0.330) 6.465 0.737 ( -4.525 6.615 -0.394) 8.024 0.762 ( -1.543 -0.298 0.391) 1.619 0.780 ( -1.756 0.329 0.152) 1.793 0.998 ( -0.900 0.930 -0.436) 1.365 1.092 ( -0.612 11.521 2.273) 11.759 1.237 ( 0.067 5.911 -0.247) 5.917 1.305 ( -0.300 4.903 -2.184) 5.376 1.585 ( 0.721 -0.665 2.080) 2.300 1.632 ( 2.010 -4.343 -1.389) 4.983 1.708 ( -3.732 -0.785 0.670) 3.872 1.752 ( 1.869 -4.651 -1.010) 5.114 1.966 ( -2.350 -2.036 -0.147) 3.113 2.048 ( -0.738 -0.195 -0.208) 0.791 2.252 ( -2.541 1.343 0.327) 2.893 2.293 ( -0.958 1.649 0.155) 1.913 2.627 ( -3.405 4.507 0.422) 5.665 2.663 ( -3.778 3.899 -0.338) 5.439 2.820 ( -0.075 -0.201 0.657) 0.691 2.859 ( -0.407 -1.086 -0.173) 1.173 2.897 ( 0.464 0.878 0.204) 1.014 2.922 ( -0.533 -1.715 -0.541) 1.876 3.067 ( 4.961 -1.117 0.534) 5.113 3.116 ( 3.062 -0.956 -1.231) 3.436 3.250 ( 0.998 -0.151 1.250) 1.607 3.289 ( 1.051 -1.528 -0.502) 1.921 3.370 ( -3.103 -5.038 -0.420) 5.931 3.394 ( -2.955 -4.495 0.309) 5.388 3.910 ( -1.029 0.797 1.186) 1.761 3.958 ( -0.711 1.113 -1.082) 1.708 3.985 ( -0.894 1.467 -0.068) 1.719 3.998 ( -0.160 1.780 0.059) 1.789 4.424 ( 0.371 1.550 -1.327) 2.074 4.428 ( 1.412 3.358 1.117) 3.810 4.587 ( -1.444 0.465 0.403) 1.570 4.609 ( -1.477 -1.201 -0.661) 2.015 4.723 ( -0.478 1.706 0.777) 1.934 4.756 ( -0.074 4.122 -0.651) 4.174 4.979 ( -0.996 -0.333 0.618) 1.218 5.004 ( 0.495 -1.008 0.565) 1.257 5.040 ( 0.788 -0.354 -0.250) 0.899 5.059 ( -0.505 0.678 -0.790) 1.157 5.463 ( 4.744 -5.078 0.415) 6.962 5.483 ( 4.319 -5.084 -0.330) 6.679 6.235 ( 0.468 -0.750 -0.102) 0.890 6.242 ( 0.786 -0.662 0.022) 1.028 8.919 ( -0.090 0.336 0.087) 0.358 8.926 ( 0.182 0.179 -0.137) 0.290 13.004 ( -1.532 3.202 -0.613) 3.602 13.040 ( 0.138 3.464 1.098) 3.637 13.060 ( -1.321 3.385 -0.630) 3.688 13.141 ( 0.492 3.198 -1.360) 3.510 13.255 ( -3.740 1.509 1.783) 4.410 13.294 ( -1.790 1.610 2.242) 3.290 13.357 ( -3.023 0.028 -1.500) 3.375 13.411 ( -3.976 1.532 -0.317) 4.272 13.791 ( 0.164 -0.119 -0.125) 0.238 13.807 ( -0.483 -0.265 -0.712) 0.900 ======================= Grid point 139 (28/43) ======================= q-point: (-0.22 0.44 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -2.605 4.513 -2.180) 5.649 0.531 ( -2.004 3.471 -0.105) 4.009 0.632 ( -2.864 4.960 -0.217) 5.731 0.732 ( -4.240 7.344 0.761) 8.515 0.740 ( -0.895 1.551 -0.661) 1.909 0.761 ( -0.771 1.336 0.621) 1.663 0.996 ( -0.914 1.584 -1.457) 2.338 1.176 ( -5.145 8.911 1.603) 10.414 1.266 ( -5.685 9.847 2.001) 11.545 1.338 ( -3.402 5.892 -2.441) 7.229 1.589 ( -0.408 0.707 1.832) 2.006 1.625 ( 3.350 -5.802 0.470) 6.716 1.645 ( -2.060 3.567 -1.318) 4.325 1.734 ( 3.517 -6.092 -0.468) 7.050 1.941 ( 1.971 -3.415 -0.260) 3.951 2.038 ( 0.727 -1.259 0.073) 1.456 2.233 ( -1.600 2.772 0.158) 3.204 2.290 ( -1.639 2.839 0.376) 3.300 2.629 ( -3.221 5.578 0.153) 6.443 2.650 ( -2.242 3.883 -0.197) 4.488 2.826 ( 1.593 -2.760 0.976) 3.333 2.844 ( 0.816 -1.414 -0.547) 1.722 2.898 ( -1.251 2.166 -0.184) 2.508 2.900 ( -0.698 1.209 -0.230) 1.415 3.136 ( 2.064 -3.576 0.653) 4.180 3.147 ( 0.906 -1.569 -1.138) 2.139 3.268 ( 1.778 -3.080 -1.340) 3.800 3.286 ( 1.338 -2.318 1.435) 3.037 3.295 ( 0.769 -1.332 1.061) 1.869 3.317 ( 2.058 -3.565 -0.768) 4.187 3.904 ( -0.713 1.235 1.324) 1.946 3.957 ( -0.901 1.560 -1.257) 2.197 3.987 ( -0.961 1.664 -0.056) 1.922 4.008 ( -0.861 1.492 0.058) 1.724 4.436 ( -0.773 1.340 -1.790) 2.366 4.469 ( -1.266 2.193 1.699) 3.049 4.577 ( -0.157 0.271 -1.488) 1.520 4.589 ( -1.533 2.656 1.637) 3.476 4.720 ( -0.229 0.396 0.419) 0.621 4.779 ( -2.011 3.483 -0.901) 4.122 4.968 ( 0.111 -0.192 1.259) 1.278 5.003 ( -0.789 1.367 -0.735) 1.741 5.041 ( 0.534 -0.925 1.019) 1.477 5.064 ( 0.439 -0.760 -1.323) 1.588 5.480 ( 3.982 -6.897 0.107) 7.965 5.495 ( 3.900 -6.756 -0.003) 7.801 6.235 ( 0.554 -0.959 -0.219) 1.129 6.246 ( 0.570 -0.988 0.130) 1.148 8.920 ( -0.209 0.361 0.095) 0.428 8.929 ( -0.057 0.098 -0.145) 0.184 13.011 ( -2.364 4.095 -0.958) 4.824 13.061 ( -2.908 5.037 -0.361) 5.827 13.075 ( -1.266 2.193 1.293) 2.843 13.166 ( -1.947 3.372 0.379) 3.912 13.224 ( -1.738 3.010 0.926) 3.597 13.290 ( -1.317 2.281 0.908) 2.786 13.324 ( -0.565 0.979 -2.558) 2.797 13.372 ( -1.835 3.178 0.799) 3.756 13.795 ( -0.072 0.126 -0.117) 0.187 13.798 ( 0.229 -0.396 -0.494) 0.673 ======================= Grid point 146 (29/43) ======================= q-point: (-0.44 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 2.309 4.000 0.148) 4.621 0.515 ( 2.381 4.124 -0.092) 4.763 0.743 ( 1.303 2.257 2.279) 3.461 0.767 ( -0.467 -0.809 -0.556) 1.087 0.772 ( -0.588 -1.019 0.397) 1.242 0.820 ( 0.652 1.129 -0.282) 1.333 1.005 ( -0.059 -0.103 0.360) 0.379 1.159 ( 4.819 8.347 2.677) 10.003 1.267 ( 3.326 5.761 -2.100) 6.975 1.303 ( 1.978 3.426 -1.647) 4.285 1.563 ( 0.229 0.397 1.800) 1.857 1.584 ( -2.208 -3.824 -0.469) 4.441 1.719 ( -1.532 -2.654 -2.024) 3.672 1.731 ( 0.370 0.641 0.496) 0.891 1.985 ( -2.634 -4.563 -0.268) 5.275 2.058 ( -0.967 -1.675 -0.500) 1.997 2.289 ( -0.201 -0.348 -0.588) 0.712 2.300 ( 0.798 1.382 0.950) 1.857 2.694 ( -0.219 -0.380 0.245) 0.502 2.705 ( -0.908 -1.573 0.159) 1.823 2.857 ( 0.660 1.144 0.841) 1.565 2.866 ( 0.726 1.258 0.130) 1.458 2.888 ( 1.243 2.152 0.118) 2.488 2.893 ( -0.201 -0.348 -1.015) 1.091 3.014 ( -0.424 -0.734 0.944) 1.269 3.077 ( -0.192 -0.333 -1.359) 1.412 3.244 ( 0.034 0.059 0.545) 0.549 3.270 ( -0.253 -0.438 0.031) 0.507 3.374 ( -3.178 -5.504 -0.374) 6.366 3.399 ( -2.910 -5.040 0.228) 5.825 3.925 ( 0.118 0.204 1.374) 1.394 3.970 ( 0.411 0.711 -0.950) 1.256 4.004 ( 0.196 0.339 -0.360) 0.532 4.005 ( 0.577 0.999 0.118) 1.159 4.428 ( 0.844 1.462 -1.421) 2.207 4.434 ( 2.133 3.694 1.348) 4.474 4.605 ( 0.125 0.217 0.672) 0.717 4.614 ( -0.908 -1.573 -1.512) 2.363 4.739 ( 0.873 1.512 0.581) 1.840 4.779 ( 1.816 3.145 -0.169) 3.636 4.982 ( 0.132 0.229 -0.039) 0.267 4.989 ( -1.050 -1.819 1.137) 2.388 5.029 ( 0.409 0.708 -0.139) 0.829 5.077 ( -0.186 -0.322 -0.602) 0.707 5.392 ( -0.737 -1.276 0.677) 1.622 5.414 ( -1.028 -1.781 -0.682) 2.167 6.229 ( 0.000 0.000 0.276) 0.276 6.229 ( -0.224 -0.388 -0.306) 0.542 8.922 ( 0.158 0.274 0.012) 0.317 8.925 ( 0.159 0.275 -0.067) 0.325 13.034 ( 1.065 1.844 -0.817) 2.281 13.051 ( 1.425 2.469 1.679) 3.308 13.097 ( 1.611 2.790 -1.090) 3.401 13.151 ( 1.634 2.830 -1.628) 3.651 13.299 ( -0.409 -0.709 1.341) 1.571 13.312 ( -0.346 -0.598 2.543) 2.635 13.385 ( -1.160 -2.010 -0.733) 2.434 13.453 ( -0.602 -1.043 -0.216) 1.224 13.789 ( -0.051 -0.088 -0.150) 0.181 13.811 ( -0.283 -0.490 -0.938) 1.096 ======================= Grid point 148 (30/43) ======================= q-point: (-0.33 0.56 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( -0.200 4.418 -0.571) 4.459 0.584 ( 0.364 4.066 -0.303) 4.093 0.730 ( -2.344 2.270 -0.308) 3.278 0.744 ( -0.850 -1.360 0.198) 1.616 0.791 ( -1.324 3.663 0.464) 3.923 0.852 ( 0.075 4.021 0.158) 4.024 0.999 ( -0.033 -1.145 -0.317) 1.189 1.295 ( 0.074 6.933 1.141) 7.027 1.380 ( 1.726 7.799 1.095) 8.062 1.412 ( 2.768 5.090 -1.380) 5.956 1.529 ( 1.030 -3.641 0.406) 3.806 1.572 ( 0.198 -1.346 0.096) 1.364 1.673 ( -0.281 -1.316 -1.159) 1.776 1.715 ( -2.619 -0.039 0.347) 2.642 1.891 ( -1.390 -4.758 0.424) 4.975 2.011 ( -0.621 -3.097 -0.758) 3.248 2.281 ( -1.220 1.538 -0.116) 1.966 2.319 ( 0.212 0.525 0.423) 0.707 2.677 ( -0.031 -0.474 0.123) 0.491 2.687 ( -0.163 -0.681 -0.099) 0.707 2.830 ( -2.344 0.687 0.123) 2.446 2.871 ( -2.033 3.008 -0.149) 3.633 2.921 ( -0.294 1.898 0.519) 1.990 2.935 ( -0.070 2.996 -0.531) 3.043 3.044 ( 5.188 -1.013 0.753) 5.339 3.089 ( 2.928 -1.878 -1.205) 3.681 3.212 ( -2.508 -6.831 0.022) 7.277 3.237 ( 0.062 -3.179 0.178) 3.185 3.293 ( -1.551 -2.200 -0.030) 2.691 3.297 ( -1.096 -1.906 0.251) 2.213 3.927 ( -0.440 0.850 1.821) 2.057 3.981 ( -0.241 1.044 -1.575) 1.905 4.010 ( -0.276 1.013 0.041) 1.051 4.023 ( 0.302 0.628 -0.192) 0.723 4.461 ( 0.179 2.215 -1.123) 2.490 4.493 ( 0.676 1.840 0.934) 2.171 4.604 ( -1.036 2.337 -0.977) 2.737 4.630 ( 1.035 2.697 0.672) 2.965 4.729 ( -1.753 -1.383 0.187) 2.241 4.816 ( 0.254 0.946 0.225) 1.005 4.963 ( -0.341 -0.613 0.523) 0.875 5.010 ( 1.524 1.608 -0.024) 2.215 5.037 ( -0.151 0.024 -0.024) 0.155 5.062 ( -0.918 -0.196 -0.414) 1.026 5.374 ( 1.531 -3.573 0.305) 3.899 5.388 ( 1.514 -4.139 -0.330) 4.420 6.223 ( 0.006 -0.348 -0.181) 0.393 6.230 ( 0.349 -0.555 0.165) 0.676 8.927 ( -0.066 0.418 0.018) 0.424 8.931 ( 0.108 0.219 -0.078) 0.256 13.074 ( -0.177 3.493 -1.502) 3.806 13.101 ( 0.714 2.743 2.716) 3.926 13.151 ( -0.736 5.060 -1.132) 5.237 13.209 ( 1.056 2.811 -0.825) 3.114 13.273 ( -2.079 0.847 1.265) 2.577 13.306 ( 0.518 -0.267 1.169) 1.307 13.334 ( -1.453 -2.273 -1.499) 3.086 13.415 ( -1.877 -1.036 0.530) 2.208 13.790 ( 0.243 0.011 -0.252) 0.351 13.799 ( -0.387 -0.422 -0.476) 0.745 ======================= Grid point 158 (31/43) ======================= q-point: (-0.33 -0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.000 0.000 -0.343) 0.343 0.633 ( 0.000 0.000 -0.306) 0.306 0.723 ( -0.060 -0.104 0.013) 0.121 0.723 ( 0.060 0.104 0.013) 0.121 0.890 ( -0.602 -1.042 -0.153) 1.213 0.890 ( 0.602 1.042 -0.153) 1.213 0.953 ( -0.000 -0.000 -0.013) 0.013 1.371 ( 0.000 0.000 0.671) 0.671 1.447 ( -0.301 -0.521 1.051) 1.211 1.447 ( 0.301 0.521 1.051) 1.211 1.540 ( -1.307 -2.263 -1.392) 2.961 1.540 ( 1.307 2.263 -1.392) 2.961 1.698 ( -1.116 -1.933 0.477) 2.283 1.698 ( 1.116 1.933 0.477) 2.283 1.829 ( 0.000 0.000 1.215) 1.215 1.966 ( -0.000 -0.000 -1.485) 1.485 2.310 ( -0.625 -1.082 0.156) 1.259 2.310 ( 0.625 1.082 0.156) 1.259 2.668 ( -0.290 -0.503 -0.110) 0.591 2.668 ( 0.290 0.503 -0.110) 0.591 2.834 ( 0.000 0.000 -0.444) 0.444 2.898 ( 0.000 0.000 0.465) 0.465 2.998 ( -1.085 -1.879 0.571) 2.244 2.998 ( 1.085 1.879 0.571) 2.244 3.033 ( -1.355 -2.348 -0.651) 2.788 3.033 ( 1.355 2.348 -0.651) 2.788 3.107 ( 0.000 0.000 -0.535) 0.535 3.174 ( 0.000 0.000 0.319) 0.319 3.285 ( -0.177 -0.307 0.135) 0.379 3.285 ( 0.177 0.307 0.135) 0.379 3.937 ( 0.000 0.000 2.140) 2.140 3.993 ( 0.000 0.000 -1.986) 1.986 4.024 ( -0.194 -0.337 -0.057) 0.393 4.024 ( 0.194 0.337 -0.057) 0.393 4.496 ( -0.527 -0.913 -0.374) 1.119 4.496 ( 0.527 0.913 -0.374) 1.119 4.669 ( -0.671 -1.162 0.404) 1.401 4.669 ( 0.671 1.162 0.404) 1.401 4.680 ( -0.000 -0.000 -0.978) 0.978 4.807 ( 0.000 0.000 1.802) 1.802 4.964 ( 0.000 0.000 -0.834) 0.834 5.037 ( -0.184 -0.319 -0.025) 0.369 5.037 ( 0.184 0.319 -0.025) 0.369 5.057 ( 0.000 0.000 0.082) 0.082 5.339 ( -0.185 -0.321 -0.031) 0.371 5.339 ( 0.185 0.321 -0.031) 0.371 6.222 ( -0.097 -0.168 0.003) 0.194 6.222 ( 0.097 0.168 0.003) 0.194 8.932 ( -0.045 -0.077 -0.032) 0.095 8.932 ( 0.045 0.077 -0.032) 0.095 13.117 ( 0.000 0.000 -2.084) 2.084 13.133 ( 0.000 0.000 3.620) 3.620 13.227 ( -0.162 -0.281 -0.488) 0.586 13.227 ( 0.162 0.281 -0.488) 0.586 13.282 ( -0.000 -0.000 -2.404) 2.404 13.301 ( -0.340 -0.589 0.804) 1.053 13.301 ( 0.340 0.589 0.804) 1.053 13.392 ( 0.000 0.000 0.853) 0.853 13.792 ( -0.119 -0.206 -0.299) 0.382 13.792 ( 0.119 0.206 -0.299) 0.382 ======================= Grid point 182 (32/43) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 0.000 -0.000 -7.232) 7.232 0.400 ( -0.000 0.000 -7.232) 7.232 0.400 ( 0.000 0.000 7.232) 7.232 0.400 ( 0.000 0.000 7.232) 7.232 0.474 ( 0.000 -0.000 -3.157) 3.157 0.474 ( 0.000 0.000 3.157) 3.157 0.631 ( 0.000 0.000 -2.691) 2.691 0.631 ( 0.000 0.000 -2.691) 2.691 0.631 ( 0.000 0.000 2.691) 2.691 0.631 ( 0.000 0.000 2.691) 2.691 0.690 ( 0.000 -0.000 -12.723) 12.723 0.690 ( 0.000 0.000 12.723) 12.723 1.915 ( 0.000 -0.000 -2.117) 2.117 1.915 ( -0.000 0.000 -2.117) 2.117 1.915 ( 0.000 -0.000 2.117) 2.117 1.915 ( 0.000 0.000 2.117) 2.117 2.238 ( 0.000 -0.000 -1.258) 1.258 2.238 ( 0.000 0.000 1.258) 1.258 2.657 ( 0.000 -0.000 -0.463) 0.463 2.657 ( 0.000 0.000 -0.463) 0.463 2.657 ( 0.000 -0.000 0.463) 0.463 2.657 ( 0.000 0.000 0.463) 0.463 2.865 ( 0.000 -0.000 -0.429) 0.429 2.865 ( 0.000 0.000 0.429) 0.429 3.326 ( 0.000 0.000 -0.229) 0.229 3.326 ( 0.000 0.000 0.229) 0.229 3.326 ( 0.000 0.000 -0.229) 0.229 3.326 ( 0.000 0.000 0.229) 0.229 3.603 ( 0.000 -0.000 -1.273) 1.273 3.603 ( 0.000 0.000 1.273) 1.273 3.857 ( 0.000 -0.000 -1.131) 1.131 3.857 ( 0.000 0.000 -1.131) 1.131 3.857 ( 0.000 -0.000 1.131) 1.131 3.857 ( 0.000 0.000 1.131) 1.131 4.397 ( 0.000 -0.000 -1.681) 1.681 4.397 ( 0.000 0.000 1.681) 1.681 4.550 ( 0.000 -0.000 -1.719) 1.719 4.550 ( 0.000 0.000 -1.719) 1.719 4.550 ( 0.000 0.000 1.719) 1.719 4.550 ( 0.000 0.000 1.719) 1.719 4.951 ( 0.000 -0.000 -1.652) 1.652 4.951 ( 0.000 0.000 -1.652) 1.652 4.951 ( 0.000 -0.000 1.652) 1.652 4.951 ( -0.000 0.000 1.652) 1.652 5.932 ( 0.000 -0.000 -0.771) 0.771 5.932 ( 0.000 0.000 0.771) 0.771 6.328 ( 0.000 -0.000 -0.592) 0.592 6.328 ( 0.000 0.000 0.592) 0.592 8.959 ( 0.000 -0.000 -0.853) 0.853 8.959 ( 0.000 0.000 0.853) 0.853 12.753 ( 0.000 -0.000 -0.911) 0.911 12.753 ( 0.000 0.000 -0.911) 0.911 12.753 ( 0.000 -0.000 0.911) 0.911 12.753 ( 0.000 0.000 0.911) 0.911 12.997 ( -0.000 -0.000 -0.040) 0.040 12.997 ( 0.000 0.000 0.040) 0.040 12.997 ( 0.000 0.000 -0.040) 0.040 12.997 ( 0.000 0.000 0.040) 0.040 13.808 ( 0.000 -0.000 -1.332) 1.332 13.808 ( 0.000 0.000 1.332) 1.332 ======================= Grid point 184 (33/43) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -2.809 0.701 -6.816) 7.405 0.405 ( -0.797 -2.783 6.816) 7.405 0.442 ( 1.561 0.354 -2.983) 3.385 0.442 ( 1.088 1.175 2.983) 3.385 0.579 ( 8.326 1.546 -1.379) 8.580 0.579 ( 5.502 6.437 1.379) 8.580 0.669 ( 3.640 3.260 -3.869) 6.232 0.669 ( 4.643 1.522 3.869) 6.232 0.763 ( 11.275 1.731 -5.619) 12.716 0.763 ( 7.137 8.899 5.619) 12.716 0.909 ( 17.612 11.500 -5.236) 21.676 0.909 ( 18.765 9.503 5.236) 21.676 1.927 ( 0.699 -0.031 -0.757) 1.031 1.927 ( 0.323 0.621 0.757) 1.031 1.959 ( 2.747 1.029 -0.420) 2.964 1.959 ( 2.264 1.865 0.420) 2.964 2.198 ( -2.097 -0.608 -1.291) 2.537 2.198 ( -1.576 -1.512 1.291) 2.537 2.616 ( -3.603 -1.766 -1.167) 4.179 2.616 ( -3.331 -2.238 1.167) 4.179 2.695 ( 3.241 1.381 -0.121) 3.525 2.695 ( 2.817 2.116 0.121) 3.525 2.902 ( 2.449 0.994 -0.323) 2.663 2.902 ( 2.085 1.624 0.323) 2.663 3.296 ( -1.646 -2.682 -0.894) 3.271 3.296 ( -3.145 -0.085 0.894) 3.271 3.345 ( 1.329 -1.090 -1.350) 2.186 3.345 ( -0.280 1.696 1.350) 2.186 3.541 ( -4.576 -2.384 -0.938) 5.245 3.541 ( -4.353 -2.771 0.938) 5.245 3.864 ( 0.632 0.319 -0.647) 0.959 3.864 ( 0.592 0.388 0.647) 0.959 3.891 ( 2.216 1.061 -0.436) 2.495 3.891 ( 2.026 1.388 0.436) 2.495 4.395 ( 0.052 -0.407 -1.082) 1.157 4.395 ( -0.327 0.249 1.082) 1.157 4.548 ( 0.478 0.767 -0.824) 1.223 4.548 ( 0.904 0.031 0.824) 1.223 4.597 ( 3.872 -0.090 -1.427) 4.128 4.597 ( 1.858 3.398 1.427) 4.128 4.948 ( -0.869 1.810 -1.332) 2.409 4.948 ( 1.133 -1.657 1.332) 2.409 5.009 ( 2.226 3.566 -1.075) 4.339 5.009 ( 4.201 0.145 1.075) 4.339 5.877 ( -4.502 -2.671 -0.221) 5.240 5.877 ( -4.564 -2.564 0.221) 5.240 6.312 ( -1.248 -0.653 -0.510) 1.498 6.312 ( -1.190 -0.755 0.510) 1.498 8.943 ( -0.935 -0.648 -0.416) 1.211 8.943 ( -1.029 -0.486 0.416) 1.211 12.786 ( 2.665 1.768 -0.881) 3.318 12.786 ( 2.864 1.424 0.881) 3.318 12.903 ( 8.768 5.411 -3.658) 10.934 12.903 ( 9.070 4.888 3.658) 10.934 13.022 ( 2.438 1.696 -0.718) 3.055 13.022 ( 2.688 1.264 0.718) 3.055 13.049 ( 4.535 2.169 -1.091) 5.144 13.049 ( 4.146 2.843 1.091) 5.144 13.805 ( -0.180 -0.082 -1.186) 1.202 13.805 ( -0.161 -0.115 1.186) 1.202 ======================= Grid point 186 (34/43) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( -1.889 3.286 -4.958) 6.241 0.365 ( 1.901 -3.279 4.958) 6.241 0.487 ( 2.991 1.048 -0.369) 3.191 0.487 ( 2.404 2.067 0.369) 3.191 0.701 ( 3.610 2.732 -0.933) 4.622 0.701 ( 4.171 1.760 0.933) 4.622 0.794 ( 5.254 6.222 -4.462) 9.285 0.794 ( 8.015 1.439 4.462) 9.285 1.003 ( 11.056 4.570 -3.556) 12.480 1.003 ( 9.485 7.290 3.556) 12.480 1.348 ( 17.442 10.030 -2.022) 20.221 1.348 ( 17.407 10.090 2.022) 20.221 1.890 ( -2.625 -4.521 -1.905) 5.564 1.890 ( -5.228 -0.013 1.905) 5.564 1.998 ( 1.212 -0.331 -0.831) 1.507 1.998 ( 0.320 1.215 0.831) 1.507 2.202 ( 2.201 0.536 -1.293) 2.608 2.202 ( 1.564 1.638 1.293) 2.608 2.539 ( -1.581 -1.780 -1.223) 2.676 2.539 ( -2.332 -0.479 1.223) 2.676 2.775 ( 3.349 2.023 -0.610) 3.960 2.775 ( 3.427 1.889 0.610) 3.960 2.939 ( 0.824 0.324 -1.310) 1.581 2.939 ( 0.693 0.552 1.310) 1.581 3.214 ( -3.906 -3.773 -1.166) 5.555 3.214 ( -5.221 -1.496 1.166) 5.555 3.334 ( -1.185 -1.242 -1.917) 2.573 3.334 ( -1.668 -0.405 1.917) 2.573 3.451 ( -2.699 -1.237 -0.370) 2.992 3.451 ( -2.421 -1.719 0.370) 2.992 3.885 ( 1.305 0.646 -0.895) 1.709 3.885 ( 1.212 0.807 0.895) 1.709 3.932 ( 1.999 -0.049 -0.262) 2.017 3.932 ( 0.957 1.755 0.262) 2.017 4.394 ( 0.090 0.019 -0.606) 0.612 4.394 ( 0.061 0.069 0.606) 0.612 4.573 ( 2.033 -0.487 -0.587) 2.172 4.573 ( 0.595 2.005 0.587) 2.172 4.661 ( 3.303 -0.255 -0.491) 3.349 4.661 ( 1.431 2.988 0.491) 3.349 4.961 ( 0.888 1.046 -0.816) 1.597 4.961 ( 1.350 0.246 0.816) 1.597 5.054 ( -0.312 1.874 -1.818) 2.629 5.054 ( 1.467 -1.207 1.818) 2.629 5.740 ( -7.104 -4.218 -0.088) 8.262 5.740 ( -7.205 -4.043 0.088) 8.262 6.281 ( -1.485 -0.655 -0.150) 1.630 6.281 ( -1.309 -0.959 0.150) 1.630 8.926 ( -0.405 -0.381 -0.337) 0.650 8.926 ( -0.532 -0.160 0.337) 0.650 12.869 ( 4.269 2.295 -0.789) 4.911 12.869 ( 4.122 2.550 0.789) 4.911 13.020 ( 2.583 0.690 -0.908) 2.824 13.020 ( 1.889 1.892 0.908) 2.824 13.138 ( 6.843 2.500 -2.716) 7.775 13.138 ( 5.587 4.676 2.716) 7.775 13.182 ( 6.923 3.687 -1.684) 8.023 13.182 ( 6.655 4.152 1.684) 8.023 13.801 ( -0.234 -0.062 -0.811) 0.846 13.801 ( -0.171 -0.172 0.811) 0.846 ======================= Grid point 188 (35/43) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 1.556 3.621 -2.185) 4.507 0.410 ( 3.914 -0.463 2.185) 4.507 0.585 ( 6.999 2.202 -1.284) 7.448 0.585 ( 5.406 4.960 1.284) 7.448 0.765 ( 1.767 1.228 -0.572) 2.226 0.765 ( 1.947 0.916 0.572) 2.226 0.948 ( 4.979 5.983 -2.471) 8.166 0.948 ( 7.671 1.320 2.471) 8.166 1.178 ( 4.250 2.658 -2.358) 5.539 1.178 ( 4.427 2.351 2.358) 5.539 1.613 ( 4.526 2.651 -1.821) 5.552 1.613 ( 4.559 2.594 1.821) 5.552 1.789 ( -2.941 -3.845 -1.916) 5.206 1.789 ( -4.800 -0.625 1.916) 5.206 2.004 ( 1.818 -1.340 -1.363) 2.638 2.004 ( -0.252 2.245 1.363) 2.638 2.252 ( 2.324 0.744 -1.231) 2.733 2.252 ( 1.806 1.641 1.231) 2.733 2.569 ( 4.678 2.043 -0.924) 5.188 2.569 ( 4.109 3.030 0.924) 5.188 2.830 ( 1.361 0.776 -1.374) 2.084 2.830 ( 1.352 0.791 1.374) 2.084 2.936 ( -0.997 -0.529 -1.744) 2.077 2.936 ( -0.956 -0.600 1.744) 2.077 3.113 ( -3.799 -2.130 -1.317) 4.550 3.113 ( -3.744 -2.225 1.317) 4.550 3.293 ( -1.816 -0.946 -1.737) 2.685 3.293 ( -1.727 -1.100 1.737) 2.685 3.430 ( 0.653 -0.548 -0.188) 0.873 3.430 ( -0.148 0.840 0.188) 0.873 3.917 ( 1.445 0.640 -1.197) 1.982 3.917 ( 1.276 0.931 1.197) 1.982 3.965 ( 1.786 0.170 -0.053) 1.795 3.965 ( 1.040 1.461 0.053) 1.795 4.397 ( -0.674 1.579 -1.397) 2.213 4.397 ( 1.031 -1.373 1.397) 2.213 4.603 ( 1.489 0.255 -1.178) 1.915 4.603 ( 0.965 1.162 1.178) 1.915 4.699 ( 1.330 0.230 0.037) 1.350 4.699 ( 0.864 1.037 -0.037) 1.350 4.996 ( 1.928 0.244 -1.073) 2.220 4.996 ( 1.175 1.547 1.073) 2.220 5.045 ( -1.526 0.578 -0.918) 1.872 5.045 ( -0.263 -1.611 0.918) 1.872 5.569 ( -7.241 -4.284 -0.434) 8.424 5.569 ( -7.330 -4.129 0.434) 8.424 6.251 ( -1.014 -0.789 -0.118) 1.290 6.251 ( -1.190 -0.484 0.118) 1.290 8.920 ( -0.021 -0.104 -0.272) 0.292 8.920 ( -0.101 0.033 0.272) 0.292 12.961 ( 3.893 1.361 -0.596) 4.167 12.961 ( 3.125 2.690 0.596) 4.167 13.056 ( 1.527 0.012 -2.015) 2.528 13.056 ( 0.775 1.317 2.015) 2.528 13.260 ( 4.715 1.676 -1.747) 5.300 13.260 ( 3.809 3.245 1.747) 5.300 13.328 ( 5.977 2.433 -1.625) 6.655 13.328 ( 5.095 3.960 1.625) 6.655 13.797 ( -0.111 -0.030 -0.492) 0.505 13.797 ( -0.082 -0.081 0.492) 0.505 ======================= Grid point 190 (36/43) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.895 0.634 -0.666) 1.283 0.453 ( 0.997 0.458 0.666) 1.283 0.737 ( 5.623 1.995 -1.888) 6.258 0.737 ( 4.539 3.872 1.888) 6.258 0.792 ( 0.897 0.156 -0.469) 1.024 0.792 ( 0.583 0.698 0.469) 1.024 1.053 ( 4.082 -1.798 -0.494) 4.488 1.053 ( 0.484 4.434 0.494) 4.488 1.202 ( -0.441 -1.522 -1.703) 2.327 1.202 ( -1.539 0.380 1.703) 2.327 1.619 ( -1.595 0.226 -2.529) 2.998 1.619 ( -0.602 -1.494 2.529) 2.998 1.728 ( -2.347 0.448 -1.553) 2.849 1.728 ( -0.785 -2.256 1.553) 2.849 2.040 ( 2.214 -0.634 -0.756) 2.424 2.040 ( 0.558 2.235 0.756) 2.424 2.286 ( 0.697 0.655 -0.667) 1.166 2.286 ( 0.915 0.276 0.667) 1.166 2.687 ( 4.516 2.084 -0.942) 5.062 2.687 ( 4.062 2.869 0.942) 5.062 2.845 ( 0.548 -0.331 -0.770) 1.002 2.845 ( -0.012 0.640 0.770) 1.002 2.898 ( -2.005 -1.087 -1.391) 2.671 2.898 ( -1.944 -1.192 1.391) 2.671 3.055 ( -1.087 -0.915 -1.653) 2.180 3.055 ( -1.336 -0.484 1.653) 2.180 3.265 ( -0.495 -0.594 -0.934) 1.213 3.265 ( -0.762 -0.132 0.934) 1.213 3.441 ( 0.828 -0.536 -0.241) 1.016 3.441 ( -0.050 0.986 0.241) 1.016 3.941 ( 0.524 0.460 -1.216) 1.402 3.941 ( 0.661 0.224 1.216) 1.402 3.992 ( 0.720 0.561 -0.256) 0.948 3.992 ( 0.846 0.343 0.256) 0.948 4.401 ( -0.817 1.619 -1.314) 2.239 4.401 ( 0.994 -1.517 1.314) 2.239 4.623 ( -0.148 1.200 -1.546) 1.962 4.623 ( 0.965 -0.728 1.546) 1.962 4.718 ( 0.689 0.004 -0.326) 0.762 4.718 ( 0.348 0.594 0.326) 0.762 5.002 ( -0.100 -1.218 -0.728) 1.423 5.002 ( -1.105 0.522 0.728) 1.423 5.047 ( 1.119 -0.149 -1.561) 1.926 5.047 ( 0.430 1.043 1.561) 1.926 5.439 ( -3.489 -1.829 -0.849) 4.030 5.439 ( -3.328 -2.107 0.849) 4.030 6.233 ( -0.509 -0.094 -0.229) 0.566 6.233 ( -0.336 -0.394 0.229) 0.566 8.920 ( 0.044 -0.010 -0.119) 0.127 8.920 ( 0.014 0.043 0.119) 0.127 13.016 ( 1.870 -0.530 -0.177) 1.952 13.016 ( 0.476 1.884 0.177) 1.952 13.076 ( 0.953 -0.351 -1.760) 2.032 13.076 ( 0.172 1.001 1.760) 2.032 13.326 ( 1.734 0.435 -0.895) 1.999 13.326 ( 1.244 1.284 0.895) 1.999 13.418 ( 2.723 0.199 -1.819) 3.281 13.418 ( 1.534 2.259 1.819) 3.281 13.796 ( 0.040 -0.079 -0.660) 0.666 13.796 ( -0.048 0.074 0.660) 0.666 ======================= Grid point 202 (37/43) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( -1.330 -2.304 6.759) 7.264 0.423 ( 0.384 0.665 -2.533) 2.647 0.494 ( 1.524 2.639 0.094) 3.049 0.497 ( 1.834 3.176 -1.457) 3.947 0.618 ( 2.551 4.418 1.500) 5.318 0.681 ( 2.121 3.673 -1.689) 4.565 0.740 ( 3.873 6.708 4.795) 9.109 0.842 ( 4.546 7.873 -5.195) 10.471 0.860 ( 6.646 11.511 -4.102) 13.910 0.958 ( 5.913 10.241 4.090) 12.513 1.229 ( 10.982 19.021 2.468) 22.102 1.234 ( 10.358 17.941 -2.432) 20.858 1.885 ( -2.491 -4.315 -1.546) 5.217 1.935 ( -1.019 -1.765 1.435) 2.493 1.986 ( 0.918 1.590 0.561) 1.920 2.010 ( 1.522 2.636 -0.490) 3.083 2.171 ( -0.113 -0.195 -0.374) 0.437 2.197 ( 0.464 0.804 0.416) 1.017 2.550 ( -1.980 -3.430 -1.486) 4.230 2.562 ( -1.233 -2.135 1.387) 2.829 2.760 ( 2.636 4.566 -0.242) 5.278 2.765 ( 2.321 4.021 0.105) 4.644 2.918 ( 0.190 0.330 -0.684) 0.783 2.926 ( 0.023 0.040 0.655) 0.656 3.232 ( -2.103 -3.642 -1.334) 4.412 3.284 ( -1.599 -2.770 0.498) 3.238 3.307 ( -0.769 -1.332 0.015) 1.538 3.350 ( -0.763 -1.322 1.693) 2.280 3.460 ( -2.546 -4.410 0.196) 5.096 3.469 ( -2.461 -4.263 -0.892) 5.003 3.879 ( 0.626 1.083 0.590) 1.383 3.882 ( 0.578 1.001 -0.891) 1.459 3.902 ( 0.960 1.663 0.433) 1.968 3.943 ( 1.211 2.097 -0.432) 2.460 4.387 ( -0.120 -0.207 0.015) 0.240 4.409 ( 0.684 1.185 0.414) 1.429 4.551 ( 0.557 0.965 -0.627) 1.279 4.582 ( -0.044 -0.077 -0.176) 0.197 4.615 ( 1.991 3.449 -0.489) 4.013 4.670 ( 1.907 3.303 0.284) 3.825 4.936 ( 0.191 0.331 1.475) 1.524 4.975 ( 0.294 0.509 -1.135) 1.278 5.026 ( 0.775 1.342 2.246) 2.728 5.069 ( 1.068 1.850 -2.034) 2.949 5.781 ( -3.897 -6.749 0.003) 7.793 5.784 ( -3.790 -6.565 0.005) 7.580 6.287 ( -0.889 -1.539 0.246) 1.794 6.291 ( -0.733 -1.269 -0.226) 1.483 8.928 ( -0.366 -0.633 -0.329) 0.802 8.931 ( -0.322 -0.557 0.349) 0.732 12.844 ( 2.256 3.907 -0.788) 4.580 12.845 ( 2.513 4.353 0.655) 5.069 13.005 ( 2.042 3.537 0.754) 4.153 13.023 ( 2.617 4.534 -0.614) 5.271 13.082 ( 2.768 4.794 -2.692) 6.155 13.095 ( 3.502 6.066 4.215) 8.175 13.127 ( 3.307 5.728 -0.647) 6.645 13.158 ( 4.085 7.076 -0.763) 8.206 13.802 ( -0.150 -0.260 0.899) 0.948 13.803 ( -0.104 -0.179 -0.943) 0.966 ======================= Grid point 204 (38/43) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 3.220 2.983 2.759) 5.184 0.454 ( 0.046 4.288 -0.658) 4.338 0.547 ( 1.128 4.433 -0.338) 4.587 0.573 ( 3.412 6.206 0.160) 7.084 0.712 ( 4.087 0.949 0.658) 4.247 0.744 ( 2.061 1.477 -0.682) 2.625 0.884 ( 4.696 6.189 2.143) 8.059 0.982 ( 2.126 11.266 -2.260) 11.686 1.122 ( 8.624 8.209 -2.002) 12.073 1.150 ( 4.952 7.563 2.065) 9.273 1.530 ( 8.319 7.100 -0.231) 10.939 1.543 ( 8.273 7.665 -0.190) 11.279 1.775 ( -3.021 -6.731 -1.761) 7.585 1.842 ( -4.414 -5.436 2.288) 7.367 1.993 ( -1.553 -0.376 -1.094) 1.936 2.040 ( -0.651 1.521 0.449) 1.714 2.203 ( 3.083 0.624 -0.834) 3.255 2.234 ( 2.329 1.890 0.719) 3.085 2.539 ( 1.951 2.721 -0.917) 3.472 2.563 ( 1.143 3.078 0.934) 3.413 2.830 ( 0.547 3.234 0.796) 3.375 2.835 ( 0.410 3.070 -0.657) 3.166 2.908 ( 0.921 -3.235 0.631) 3.422 2.915 ( 0.967 -2.671 -0.712) 2.929 3.161 ( -2.994 -1.677 -0.286) 3.444 3.186 ( -6.047 -1.274 0.220) 6.183 3.295 ( 0.281 -2.163 0.535) 2.246 3.313 ( -1.432 -1.418 0.420) 2.059 3.386 ( -0.786 -4.442 -0.154) 4.514 3.406 ( 0.491 -3.724 -0.429) 3.781 3.902 ( 0.904 1.319 -0.245) 1.618 3.909 ( 1.182 0.894 0.178) 1.493 3.945 ( 1.555 2.026 0.013) 2.554 3.975 ( 0.455 1.937 -0.106) 1.993 4.388 ( -0.001 0.548 0.898) 1.052 4.437 ( -0.093 3.029 -0.836) 3.144 4.567 ( 0.358 -0.297 -0.006) 0.465 4.591 ( 1.893 -0.147 -0.397) 1.940 4.687 ( 1.826 3.317 0.402) 3.808 4.717 ( 0.533 2.058 -0.813) 2.276 4.958 ( 1.634 0.532 1.074) 2.026 4.989 ( 1.126 0.420 -0.711) 1.397 5.037 ( -0.196 -0.172 1.771) 1.790 5.077 ( -1.062 0.196 -1.460) 1.816 5.626 ( -5.765 -6.933 -0.143) 9.018 5.632 ( -5.814 -6.646 0.095) 8.831 6.256 ( -0.937 -1.339 0.014) 1.634 6.265 ( -0.973 -0.899 0.008) 1.325 8.921 ( -0.078 -0.044 -0.332) 0.344 8.924 ( -0.176 0.006 0.301) 0.349 12.928 ( 2.843 3.527 -0.468) 4.555 12.944 ( 3.246 4.794 0.560) 5.817 13.054 ( 0.664 2.609 -1.227) 2.959 13.080 ( 0.124 3.862 1.374) 4.101 13.194 ( 4.751 3.042 -2.029) 5.995 13.222 ( 4.787 3.207 3.807) 6.906 13.245 ( 4.745 3.847 -1.184) 6.222 13.296 ( 4.297 5.319 -0.621) 6.865 13.797 ( -0.104 -0.243 0.404) 0.483 13.799 ( -0.114 -0.102 -0.546) 0.567 ======================= Grid point 206 (39/43) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 1.828 4.698 0.855) 5.113 0.493 ( -0.824 4.419 -0.255) 4.503 0.653 ( 5.880 4.794 -1.521) 7.737 0.722 ( 4.413 7.542 1.013) 8.797 0.767 ( 1.991 -0.326 0.025) 2.017 0.779 ( 1.293 0.254 0.184) 1.330 1.000 ( 2.898 2.882 -0.570) 4.127 1.118 ( 0.802 9.540 0.384) 9.581 1.239 ( -1.538 4.473 -0.054) 4.730 1.265 ( -0.739 6.707 0.423) 6.761 1.608 ( -1.165 -2.873 1.206) 3.326 1.634 ( -0.055 -0.359 -2.762) 2.786 1.710 ( -0.469 -4.580 1.083) 4.729 1.735 ( 0.611 -2.672 -0.044) 2.741 1.978 ( 2.042 -1.921 -1.241) 3.066 2.036 ( 0.450 -0.533 1.002) 1.221 2.257 ( 1.903 0.772 -0.164) 2.060 2.292 ( 1.374 2.011 0.244) 2.448 2.639 ( 3.652 4.070 -0.799) 5.526 2.652 ( 3.757 4.464 0.718) 5.878 2.831 ( 0.262 -0.544 -0.061) 0.607 2.847 ( 0.282 -0.094 0.563) 0.637 2.901 ( -0.343 -1.432 0.188) 1.485 2.917 ( 0.618 -0.221 -0.364) 0.751 3.082 ( -4.269 -1.050 -0.662) 4.446 3.092 ( -3.645 -0.910 0.794) 3.840 3.270 ( -0.920 -1.063 0.066) 1.408 3.277 ( -1.138 -0.563 -0.040) 1.270 3.365 ( 3.572 -5.561 0.007) 6.609 3.398 ( 2.495 -4.130 -0.038) 4.826 3.932 ( 0.979 0.871 1.039) 1.673 3.937 ( 0.916 1.123 -0.961) 1.739 3.987 ( 0.823 1.713 -0.244) 1.916 3.997 ( 0.115 1.486 0.125) 1.495 4.397 ( -0.150 1.598 0.967) 1.874 4.456 ( -1.701 3.687 -1.332) 4.273 4.577 ( 1.836 -1.149 0.830) 2.319 4.619 ( 0.794 0.313 -1.099) 1.392 4.738 ( -0.079 1.871 -0.574) 1.959 4.739 ( 0.447 3.376 0.891) 3.520 4.985 ( 0.783 -0.206 0.064) 0.812 5.013 ( 0.765 -1.150 0.002) 1.381 5.029 ( -0.021 0.904 0.613) 1.092 5.053 ( -0.722 -0.138 -0.435) 0.854 5.471 ( -4.511 -5.208 -0.003) 6.890 5.477 ( -4.667 -5.010 -0.067) 6.847 6.233 ( -0.483 -0.858 0.069) 0.987 6.243 ( -0.724 -0.507 -0.059) 0.886 8.922 ( -0.008 0.268 -0.223) 0.349 8.923 ( -0.096 0.282 0.157) 0.337 12.998 ( 1.520 2.398 0.029) 2.839 13.035 ( 1.505 4.591 0.605) 4.869 13.083 ( -0.338 2.743 -1.994) 3.408 13.110 ( -1.061 3.839 1.542) 4.271 13.285 ( 3.403 0.754 -0.953) 3.613 13.304 ( 2.530 0.927 1.942) 3.321 13.353 ( 4.618 0.431 -1.604) 4.907 13.398 ( 3.034 2.185 0.773) 3.818 13.794 ( 0.046 -0.173 -0.252) 0.309 13.797 ( -0.034 -0.057 -0.021) 0.070 ======================= Grid point 208 (40/43) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -2.127 3.685 -0.017) 4.255 0.508 ( -2.190 3.794 0.634) 4.426 0.758 ( 0.257 -0.446 0.366) 0.632 0.776 ( 0.465 -0.806 -0.346) 0.992 0.798 ( -1.045 1.809 -2.469) 3.234 0.810 ( -0.576 0.998 0.929) 1.480 1.032 ( 0.158 -0.273 -2.401) 2.422 1.169 ( -3.447 5.970 3.136) 7.573 1.235 ( -2.912 5.044 0.883) 5.891 1.277 ( -4.190 7.258 -0.584) 8.401 1.578 ( 1.412 -2.445 0.440) 2.858 1.610 ( 0.755 -1.307 -2.786) 3.168 1.678 ( 1.192 -2.065 2.028) 3.130 1.736 ( -0.099 0.172 -0.268) 0.333 1.995 ( 2.145 -3.716 -1.338) 4.494 2.042 ( 1.267 -2.194 1.108) 2.765 2.277 ( 0.019 -0.033 0.541) 0.542 2.313 ( -0.523 0.905 -0.277) 1.082 2.700 ( 0.569 -0.986 -0.278) 1.172 2.705 ( 0.594 -1.029 0.136) 1.196 2.861 ( -0.809 1.401 0.596) 1.724 2.870 ( 0.618 -1.070 0.403) 1.300 2.877 ( -1.447 2.506 -0.298) 2.909 2.896 ( -0.612 1.060 -0.641) 1.382 3.037 ( 0.382 -0.662 -1.505) 1.688 3.045 ( 0.223 -0.386 1.872) 1.925 3.255 ( 0.221 -0.383 -0.534) 0.693 3.267 ( -0.077 0.134 0.462) 0.488 3.372 ( 3.430 -5.941 -0.203) 6.863 3.399 ( 2.711 -4.696 0.160) 5.425 3.945 ( -0.096 0.166 1.537) 1.548 3.954 ( -0.442 0.765 -1.457) 1.704 4.000 ( -0.330 0.571 0.096) 0.666 4.007 ( -0.405 0.702 -0.192) 0.833 4.406 ( -1.051 1.821 0.777) 2.242 4.457 ( -1.984 3.436 -1.005) 4.092 4.593 ( 0.481 -0.832 0.675) 1.175 4.624 ( 0.187 -0.323 -1.306) 1.359 4.747 ( -0.921 1.595 -0.228) 1.855 4.764 ( -1.604 2.778 1.206) 3.427 4.984 ( 0.084 -0.146 -0.201) 0.263 5.003 ( 0.312 -0.541 0.125) 0.637 5.037 ( 0.275 -0.477 -1.357) 1.464 5.059 ( -0.024 0.042 1.226) 1.227 5.400 ( 0.942 -1.632 0.809) 2.050 5.407 ( 0.817 -1.415 -0.837) 1.836 6.224 ( 0.192 -0.333 0.216) 0.441 6.234 ( 0.026 -0.046 -0.211) 0.218 8.923 ( -0.164 0.285 -0.107) 0.346 8.924 ( -0.176 0.304 0.029) 0.352 13.023 ( -0.685 1.187 0.341) 1.412 13.072 ( -2.037 3.527 0.340) 4.087 13.097 ( -1.336 2.313 -1.996) 3.335 13.119 ( -1.808 3.131 1.503) 3.915 13.319 ( 0.625 -1.082 -0.472) 1.336 13.329 ( 0.590 -1.021 1.199) 1.682 13.396 ( 1.359 -2.354 -2.070) 3.417 13.436 ( 0.306 -0.530 1.565) 1.681 13.794 ( 0.086 -0.149 -0.738) 0.758 13.797 ( 0.032 -0.055 0.398) 0.403 ======================= Grid point 224 (41/43) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 3.659 6.337 -0.393) 7.328 0.526 ( 1.885 3.265 0.339) 3.786 0.640 ( 3.003 5.201 -0.953) 6.081 0.723 ( 4.281 7.416 0.969) 8.617 0.738 ( 1.209 2.095 0.226) 2.430 0.766 ( 0.457 0.791 0.021) 0.914 0.992 ( 2.346 4.063 -1.160) 4.832 1.169 ( 4.188 7.255 2.322) 8.693 1.292 ( 3.406 5.899 2.059) 7.116 1.318 ( 5.573 9.653 -3.144) 11.582 1.605 ( -0.952 -1.648 1.375) 2.348 1.631 ( 0.736 1.274 -2.322) 2.749 1.662 ( -0.592 -1.026 -1.841) 2.189 1.705 ( -3.889 -6.736 2.428) 8.148 1.956 ( -1.601 -2.772 -1.677) 3.614 2.027 ( -1.279 -2.215 1.221) 2.834 2.243 ( 1.469 2.544 -0.783) 3.041 2.287 ( 1.596 2.764 0.774) 3.284 2.635 ( 3.140 5.439 -0.443) 6.296 2.644 ( 2.439 4.224 0.382) 4.892 2.829 ( -1.102 -1.909 1.002) 2.421 2.844 ( -1.446 -2.504 -0.834) 3.009 2.892 ( 0.726 1.258 0.286) 1.480 2.897 ( 1.227 2.124 0.103) 2.455 3.129 ( -1.229 -2.129 0.671) 2.548 3.152 ( -1.669 -2.891 -1.073) 3.506 3.249 ( -1.530 -2.649 0.665) 3.131 3.288 ( -0.673 -1.166 1.348) 1.905 3.312 ( -1.568 -2.716 -1.247) 3.375 3.317 ( -2.077 -3.597 -0.269) 4.162 3.928 ( 0.627 1.086 1.698) 2.110 3.933 ( 0.998 1.729 -1.610) 2.565 3.990 ( 1.168 2.024 -0.377) 2.367 4.006 ( 0.631 1.094 0.233) 1.284 4.412 ( 1.030 1.785 0.627) 2.154 4.495 ( 1.168 2.023 -0.985) 2.535 4.554 ( 0.149 0.258 0.874) 0.924 4.616 ( 1.371 2.375 -1.096) 2.953 4.737 ( 0.037 0.064 -1.306) 1.308 4.757 ( 1.839 3.185 1.246) 3.883 4.984 ( 1.082 1.875 1.238) 2.494 4.990 ( 0.005 0.009 -0.967) 0.967 5.037 ( -0.025 -0.043 1.353) 1.354 5.061 ( -0.891 -1.543 -1.075) 2.081 5.484 ( -3.947 -6.837 -0.346) 7.902 5.493 ( -3.992 -6.915 0.228) 7.988 6.233 ( -0.551 -0.955 -0.036) 1.103 6.247 ( -0.532 -0.921 0.053) 1.065 8.924 ( 0.158 0.274 -0.267) 0.415 8.926 ( 0.120 0.207 0.176) 0.297 12.999 ( 1.958 3.392 0.185) 3.921 13.046 ( 2.988 5.175 0.515) 5.997 13.112 ( 1.648 2.855 -1.793) 3.753 13.155 ( 1.848 3.201 1.233) 3.896 13.251 ( 1.505 2.607 -1.591) 3.405 13.271 ( 1.056 1.829 2.917) 3.601 13.309 ( 1.366 2.366 -1.106) 2.948 13.378 ( 1.667 2.887 0.094) 3.335 13.793 ( -0.076 -0.131 -0.026) 0.154 13.797 ( -0.064 -0.110 -0.329) 0.353 ======================= Grid point 226 (42/43) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 0.407 4.935 -0.368) 4.966 0.578 ( -0.542 3.978 0.316) 4.027 0.732 ( 1.753 0.872 -0.302) 1.981 0.748 ( 0.947 -1.396 -0.161) 1.695 0.806 ( 2.845 4.476 -0.949) 5.387 0.854 ( 0.399 4.780 0.130) 4.798 1.031 ( 0.162 0.081 -3.689) 3.694 1.264 ( -0.569 5.113 4.427) 6.787 1.357 ( -2.452 6.406 1.885) 7.113 1.434 ( -2.346 7.900 -2.144) 8.515 1.541 ( -0.624 -2.519 -0.736) 2.698 1.569 ( -0.423 -5.210 0.642) 5.267 1.662 ( -0.377 0.626 -0.315) 0.796 1.717 ( 2.834 -0.094 0.181) 2.841 1.918 ( 1.246 -3.630 -2.370) 4.511 1.982 ( 0.550 -4.074 2.100) 4.616 2.282 ( 0.557 1.471 -0.210) 1.587 2.319 ( 0.341 0.497 0.430) 0.740 2.679 ( 0.232 -0.412 -0.019) 0.473 2.685 ( 0.198 -1.132 0.047) 1.150 2.838 ( 1.541 0.003 -0.675) 1.683 2.864 ( 2.488 3.574 0.475) 4.380 2.918 ( 0.370 3.121 0.736) 3.228 2.933 ( 0.521 2.124 -0.314) 2.209 3.063 ( -4.624 -1.107 -0.886) 4.837 3.065 ( -3.893 -1.551 0.894) 4.285 3.216 ( 3.474 -7.157 -0.438) 7.968 3.237 ( -0.106 -3.891 0.286) 3.903 3.285 ( 0.228 -0.216 0.426) 0.530 3.306 ( 1.742 -2.987 -0.335) 3.474 3.946 ( 0.351 0.572 1.990) 2.100 3.965 ( 0.483 1.428 -1.934) 2.452 4.013 ( -0.149 0.858 -0.244) 0.904 4.018 ( -0.008 0.606 0.195) 0.636 4.447 ( -0.142 2.812 0.309) 2.833 4.501 ( -0.672 0.364 -0.010) 0.765 4.599 ( 1.464 3.556 -0.346) 3.861 4.645 ( -1.839 2.258 -0.765) 3.011 4.738 ( 1.633 -1.750 -0.713) 2.497 4.800 ( 0.126 1.708 1.725) 2.430 4.986 ( 0.194 -0.855 -1.418) 1.668 5.008 ( -1.189 1.564 0.266) 1.983 5.035 ( -0.138 -0.068 0.072) 0.170 5.049 ( 1.113 -0.037 0.809) 1.376 5.379 ( -1.658 -3.734 0.147) 4.088 5.384 ( -1.446 -4.004 -0.249) 4.264 6.221 ( -0.118 -0.281 0.052) 0.310 6.232 ( -0.224 -0.596 -0.043) 0.638 8.929 ( 0.001 0.355 -0.154) 0.387 8.930 ( -0.047 0.308 0.024) 0.312 13.051 ( 0.211 2.656 0.875) 2.805 13.133 ( 0.700 5.073 0.703) 5.169 13.155 ( -0.895 4.100 -2.794) 5.042 13.188 ( -1.848 3.301 1.106) 3.941 13.289 ( 1.629 -1.014 0.936) 2.135 13.297 ( 1.383 -0.522 0.357) 1.520 13.340 ( 1.891 -1.688 -1.473) 2.932 13.411 ( 1.101 -0.739 0.925) 1.617 13.792 ( 0.039 -0.043 -0.417) 0.421 13.795 ( -0.005 -0.140 -0.103) 0.173 ======================= Grid point 244 (43/43) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 8.58e-05 8.58e-05 0.00e+00 0.00e+00 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( -0.000 -0.000 -0.417) 0.417 0.628 ( -0.000 -0.000 0.252) 0.252 0.723 ( -0.104 -0.180 -0.024) 0.210 0.723 ( 0.104 0.180 -0.024) 0.210 0.893 ( -0.800 -1.386 -0.364) 1.642 0.893 ( 0.800 1.386 -0.364) 1.642 1.016 ( 0.000 0.000 -6.182) 6.182 1.322 ( -0.000 -0.000 5.664) 5.664 1.449 ( -1.761 -3.050 0.976) 3.654 1.449 ( 1.761 3.050 0.976) 3.654 1.534 ( -0.236 -0.409 -0.934) 1.047 1.534 ( 0.236 0.409 -0.934) 1.047 1.704 ( -1.044 -1.807 -0.015) 2.087 1.704 ( 1.044 1.807 -0.015) 2.087 1.872 ( -0.000 -0.000 -3.139) 3.139 1.924 ( 0.000 0.000 2.809) 2.809 2.310 ( -0.612 -1.060 0.132) 1.231 2.310 ( 0.612 1.060 0.132) 1.231 2.666 ( -0.002 -0.004 0.103) 0.103 2.666 ( 0.002 0.004 0.103) 0.103 2.838 ( 0.000 0.000 -0.744) 0.744 2.898 ( -0.000 -0.000 0.524) 0.524 2.996 ( -1.074 -1.859 0.667) 2.248 2.996 ( 1.074 1.859 0.667) 2.248 3.034 ( -1.313 -2.274 -0.681) 2.713 3.034 ( 1.313 2.274 -0.681) 2.713 3.107 ( 0.000 0.000 -0.612) 0.612 3.169 ( -0.000 -0.000 0.775) 0.775 3.287 ( -0.078 -0.135 -0.046) 0.163 3.287 ( 0.078 0.135 -0.046) 0.163 3.952 ( -0.000 -0.000 2.193) 2.193 3.981 ( -0.000 -0.000 -2.369) 2.369 4.022 ( -0.059 -0.102 0.103) 0.156 4.022 ( 0.059 0.102 0.103) 0.156 4.490 ( -0.686 -1.188 0.152) 1.380 4.490 ( 0.686 1.188 0.152) 1.380 4.678 ( -0.000 -0.000 -0.711) 0.711 4.679 ( -0.769 -1.332 -0.433) 1.598 4.679 ( 0.769 1.332 -0.433) 1.598 4.808 ( -0.000 -0.000 1.648) 1.648 4.974 ( -0.000 -0.000 -1.804) 1.804 5.034 ( -0.103 -0.179 0.249) 0.323 5.034 ( 0.103 0.179 0.249) 0.323 5.050 ( -0.000 -0.000 0.897) 0.897 5.339 ( -0.059 -0.102 -0.063) 0.133 5.339 ( 0.059 0.102 -0.063) 0.133 6.222 ( -0.169 -0.293 0.004) 0.339 6.222 ( 0.169 0.293 0.004) 0.339 8.933 ( -0.013 -0.023 -0.078) 0.083 8.933 ( 0.013 0.023 -0.078) 0.083 13.082 ( -0.000 -0.000 1.483) 1.483 13.210 ( 0.000 0.000 -4.536) 4.536 13.218 ( -0.240 -0.415 0.284) 0.557 13.218 ( 0.240 0.415 0.284) 0.557 13.239 ( 0.000 0.000 2.276) 2.276 13.309 ( -0.013 -0.022 0.084) 0.088 13.309 ( 0.013 0.022 0.084) 0.088 13.392 ( -0.000 -0.000 0.776) 0.776 13.792 ( -0.056 -0.097 -0.302) 0.322 13.792 ( 0.056 0.097 -0.302) 0.322 =================== 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 3/19440 10.0 0.499 0.499 0.543 -0.000 0.000 -0.000 3/19440 20.0 0.284 0.284 0.203 -0.000 0.000 -0.000 3/19440 30.0 0.204 0.204 0.123 -0.000 0.000 -0.000 3/19440 40.0 0.165 0.165 0.090 -0.000 0.000 -0.000 3/19440 50.0 0.146 0.146 0.072 -0.000 0.000 -0.000 3/19440 60.0 0.135 0.135 0.061 -0.000 0.000 -0.000 3/19440 70.0 0.127 0.127 0.054 -0.000 0.000 -0.000 3/19440 80.0 0.121 0.121 0.048 -0.000 0.000 -0.000 3/19440 90.0 0.116 0.116 0.044 -0.000 0.000 -0.000 3/19440 100.0 0.112 0.112 0.041 -0.000 0.000 -0.000 3/19440 110.0 0.108 0.108 0.038 -0.000 0.000 -0.000 3/19440 120.0 0.104 0.104 0.036 -0.000 0.000 -0.000 3/19440 130.0 0.101 0.101 0.034 -0.000 0.000 -0.000 3/19440 140.0 0.098 0.098 0.032 -0.000 0.000 -0.000 3/19440 150.0 0.095 0.095 0.031 -0.000 0.000 -0.000 3/19440 160.0 0.092 0.092 0.030 -0.000 0.000 -0.000 3/19440 170.0 0.090 0.090 0.029 -0.000 0.000 -0.000 3/19440 180.0 0.087 0.087 0.027 -0.000 0.000 -0.000 3/19440 190.0 0.085 0.085 0.026 -0.000 0.000 -0.000 3/19440 200.0 0.082 0.082 0.026 -0.000 0.000 -0.000 3/19440 210.0 0.080 0.080 0.025 -0.000 0.000 -0.000 3/19440 220.0 0.078 0.078 0.024 -0.000 0.000 -0.000 3/19440 230.0 0.076 0.076 0.023 -0.000 0.000 -0.000 3/19440 240.0 0.073 0.073 0.022 -0.000 0.000 -0.000 3/19440 250.0 0.072 0.072 0.022 -0.000 0.000 -0.000 3/19440 260.0 0.070 0.070 0.021 -0.000 0.000 -0.000 3/19440 270.0 0.068 0.068 0.020 -0.000 0.000 -0.000 3/19440 280.0 0.066 0.066 0.020 -0.000 0.000 -0.000 3/19440 290.0 0.064 0.064 0.019 -0.000 0.000 -0.000 3/19440 300.0 0.063 0.063 0.019 -0.000 0.000 -0.000 3/19440 310.0 0.061 0.061 0.018 -0.000 0.000 -0.000 3/19440 320.0 0.060 0.060 0.018 -0.000 0.000 -0.000 3/19440 330.0 0.059 0.059 0.017 -0.000 0.000 -0.000 3/19440 340.0 0.057 0.057 0.017 -0.000 0.000 -0.000 3/19440 350.0 0.056 0.056 0.017 -0.000 0.000 -0.000 3/19440 360.0 0.055 0.055 0.016 -0.000 0.000 -0.000 3/19440 370.0 0.053 0.053 0.016 -0.000 0.000 -0.000 3/19440 380.0 0.052 0.052 0.016 -0.000 0.000 -0.000 3/19440 390.0 0.051 0.051 0.015 -0.000 0.000 -0.000 3/19440 400.0 0.050 0.050 0.015 -0.000 0.000 -0.000 3/19440 410.0 0.049 0.049 0.015 -0.000 0.000 -0.000 3/19440 420.0 0.048 0.048 0.014 -0.000 0.000 -0.000 3/19440 430.0 0.047 0.047 0.014 -0.000 0.000 -0.000 3/19440 440.0 0.046 0.046 0.014 -0.000 0.000 -0.000 3/19440 450.0 0.045 0.045 0.013 -0.000 0.000 -0.000 3/19440 460.0 0.044 0.044 0.013 -0.000 0.000 -0.000 3/19440 470.0 0.044 0.044 0.013 -0.000 0.000 -0.000 3/19440 480.0 0.043 0.043 0.013 -0.000 0.000 -0.000 3/19440 490.0 0.042 0.042 0.012 -0.000 0.000 -0.000 3/19440 500.0 0.041 0.041 0.012 -0.000 0.000 -0.000 3/19440 510.0 0.041 0.041 0.012 -0.000 0.000 -0.000 3/19440 520.0 0.040 0.040 0.012 -0.000 0.000 -0.000 3/19440 530.0 0.039 0.039 0.012 -0.000 0.000 -0.000 3/19440 540.0 0.039 0.039 0.011 -0.000 0.000 -0.000 3/19440 550.0 0.038 0.038 0.011 -0.000 0.000 -0.000 3/19440 560.0 0.037 0.037 0.011 -0.000 0.000 -0.000 3/19440 570.0 0.037 0.037 0.011 -0.000 0.000 -0.000 3/19440 580.0 0.036 0.036 0.011 -0.000 0.000 -0.000 3/19440 590.0 0.036 0.036 0.010 -0.000 0.000 -0.000 3/19440 600.0 0.035 0.035 0.010 -0.000 0.000 -0.000 3/19440 610.0 0.035 0.035 0.010 -0.000 0.000 -0.000 3/19440 620.0 0.034 0.034 0.010 -0.000 0.000 -0.000 3/19440 630.0 0.034 0.034 0.010 -0.000 0.000 -0.000 3/19440 640.0 0.033 0.033 0.010 -0.000 0.000 -0.000 3/19440 650.0 0.033 0.033 0.010 -0.000 0.000 -0.000 3/19440 660.0 0.032 0.032 0.009 -0.000 0.000 -0.000 3/19440 670.0 0.032 0.032 0.009 -0.000 0.000 -0.000 3/19440 680.0 0.031 0.031 0.009 -0.000 0.000 -0.000 3/19440 690.0 0.031 0.031 0.009 -0.000 0.000 -0.000 3/19440 700.0 0.030 0.030 0.009 -0.000 0.000 -0.000 3/19440 710.0 0.030 0.030 0.009 -0.000 0.000 -0.000 3/19440 720.0 0.030 0.030 0.009 -0.000 0.000 -0.000 3/19440 730.0 0.029 0.029 0.009 -0.000 0.000 -0.000 3/19440 740.0 0.029 0.029 0.008 -0.000 0.000 -0.000 3/19440 750.0 0.029 0.029 0.008 -0.000 0.000 -0.000 3/19440 760.0 0.028 0.028 0.008 -0.000 0.000 -0.000 3/19440 770.0 0.028 0.028 0.008 -0.000 0.000 -0.000 3/19440 780.0 0.028 0.028 0.008 -0.000 0.000 -0.000 3/19440 790.0 0.027 0.027 0.008 -0.000 0.000 -0.000 3/19440 800.0 0.027 0.027 0.008 -0.000 0.000 -0.000 3/19440 810.0 0.027 0.027 0.008 -0.000 0.000 -0.000 3/19440 820.0 0.026 0.026 0.008 -0.000 0.000 -0.000 3/19440 830.0 0.026 0.026 0.008 -0.000 0.000 -0.000 3/19440 840.0 0.026 0.026 0.007 -0.000 0.000 -0.000 3/19440 850.0 0.025 0.025 0.007 -0.000 0.000 -0.000 3/19440 860.0 0.025 0.025 0.007 -0.000 0.000 -0.000 3/19440 870.0 0.025 0.025 0.007 -0.000 0.000 -0.000 3/19440 880.0 0.025 0.025 0.007 -0.000 0.000 -0.000 3/19440 890.0 0.024 0.024 0.007 -0.000 0.000 -0.000 3/19440 900.0 0.024 0.024 0.007 -0.000 0.000 -0.000 3/19440 910.0 0.024 0.024 0.007 -0.000 0.000 -0.000 3/19440 920.0 0.024 0.024 0.007 -0.000 0.000 -0.000 3/19440 930.0 0.023 0.023 0.007 -0.000 0.000 -0.000 3/19440 940.0 0.023 0.023 0.007 -0.000 0.000 -0.000 3/19440 950.0 0.023 0.023 0.007 -0.000 0.000 -0.000 3/19440 960.0 0.023 0.023 0.007 -0.000 0.000 -0.000 3/19440 970.0 0.022 0.022 0.007 -0.000 0.000 -0.000 3/19440 980.0 0.022 0.022 0.006 -0.000 0.000 -0.000 3/19440 990.0 0.022 0.022 0.006 -0.000 0.000 -0.000 3/19440 1000.0 0.022 0.022 0.006 -0.000 0.000 -0.000 3/19440 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:17:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|