----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:12:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.904995100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.904995100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.264983150000000 Atomic positions (fractional): *1 Ba 0.13510813374012 0.63510813374012 0.00000000000000 137.327 2 Ba 0.86489186625988 0.36489186625988 0.00000000000000 137.327 3 Ba 0.36489186625988 0.13510813374012 0.00000000000000 137.327 4 Ba 0.63510813374012 0.86489186625988 0.00000000000000 137.327 *5 Hg 0.42041859589704 0.67281373527407 0.50000000000000 200.590 6 Hg 0.57958140410296 0.32718626472593 0.50000000000000 200.590 7 Hg 0.07958140410296 0.17281373527407 0.50000000000000 200.590 8 Hg 0.67281373527407 0.57958140410296 0.50000000000000 200.590 9 Hg 0.92041859589704 0.82718626472593 0.50000000000000 200.590 10 Hg 0.82718626472593 0.07958140410296 0.50000000000000 200.590 11 Hg 0.17281373527407 0.92041859589704 0.50000000000000 200.590 12 Hg 0.32718626472593 0.42041859589704 0.50000000000000 200.590 *13 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 *14 Cl 0.17224068186917 0.32775931813083 0.00000000000000 35.453 15 Cl 0.82775931813083 0.67224068186917 0.00000000000000 35.453 16 Cl 0.32775931813083 0.82775931813083 0.00000000000000 35.453 *17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 18 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 19 Cl 0.67224068186917 0.17224068186917 0.00000000000000 35.453 20 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 *21 O 0.26956546044871 0.58474388355608 0.50000000000000 15.999 22 O 0.73043453955129 0.41525611644392 0.50000000000000 15.999 23 O 0.41525611644392 0.26956546044871 0.50000000000000 15.999 24 O 0.76956546044871 0.91525611644392 0.50000000000000 15.999 25 O 0.91525611644392 0.23043453955129 0.50000000000000 15.999 26 O 0.23043453955129 0.08474388355608 0.50000000000000 15.999 27 O 0.08474388355608 0.76956546044871 0.50000000000000 15.999 28 O 0.58474388355608 0.73043453955129 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.904995100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.904995100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.264983150000000 Atomic positions (fractional): *1 Ba 0.13510813374012 0.63510813374012 0.00000000000000 137.327 > 1 2 Ba 0.86489186625988 0.36489186625988 0.00000000000000 137.327 > 2 3 Ba 0.36489186625988 0.13510813374012 0.00000000000000 137.327 > 3 4 Ba 0.63510813374012 0.86489186625988 0.00000000000000 137.327 > 4 *5 Hg 0.42041859589704 0.67281373527407 0.50000000000000 200.590 > 5 6 Hg 0.57958140410296 0.32718626472593 0.50000000000000 200.590 > 6 7 Hg 0.07958140410296 0.17281373527407 0.50000000000000 200.590 > 7 8 Hg 0.67281373527407 0.57958140410296 0.50000000000000 200.590 > 8 9 Hg 0.92041859589704 0.82718626472593 0.50000000000000 200.590 > 9 10 Hg 0.82718626472593 0.07958140410296 0.50000000000000 200.590 > 10 11 Hg 0.17281373527407 0.92041859589704 0.50000000000000 200.590 > 11 12 Hg 0.32718626472593 0.42041859589704 0.50000000000000 200.590 > 12 *13 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 13 *14 Cl 0.17224068186917 0.32775931813083 0.00000000000000 35.453 > 14 15 Cl 0.82775931813083 0.67224068186917 0.00000000000000 35.453 > 15 16 Cl 0.32775931813083 0.82775931813083 0.00000000000000 35.453 > 16 *17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 17 18 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 18 19 Cl 0.67224068186917 0.17224068186917 0.00000000000000 35.453 > 19 20 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 20 *21 O 0.26956546044871 0.58474388355608 0.50000000000000 15.999 > 21 22 O 0.73043453955129 0.41525611644392 0.50000000000000 15.999 > 22 23 O 0.41525611644392 0.26956546044871 0.50000000000000 15.999 > 23 24 O 0.76956546044871 0.91525611644392 0.50000000000000 15.999 > 24 25 O 0.91525611644392 0.23043453955129 0.50000000000000 15.999 > 25 26 O 0.23043453955129 0.08474388355608 0.50000000000000 15.999 > 26 27 O 0.08474388355608 0.76956546044871 0.50000000000000 15.999 > 27 28 O 0.58474388355608 0.73043453955129 0.50000000000000 15.999 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.904995100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.904995100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.794949450000001 Atomic positions (fractional): *1 Ba 0.13510813374012 0.63510813374012 0.00000000000000 137.327 > 1 2 Ba 0.13510813374012 0.63510813374012 0.33333333333333 137.327 > 1 3 Ba 0.13510813374012 0.63510813374012 0.66666666666667 137.327 > 1 4 Ba 0.86489186625988 0.36489186625988 0.00000000000000 137.327 > 2 5 Ba 0.86489186625988 0.36489186625988 0.33333333333333 137.327 > 2 6 Ba 0.86489186625988 0.36489186625988 0.66666666666667 137.327 > 2 7 Ba 0.36489186625988 0.13510813374012 0.00000000000000 137.327 > 3 8 Ba 0.36489186625988 0.13510813374012 0.33333333333333 137.327 > 3 9 Ba 0.36489186625988 0.13510813374012 0.66666666666667 137.327 > 3 10 Ba 0.63510813374012 0.86489186625988 0.00000000000000 137.327 > 4 11 Ba 0.63510813374012 0.86489186625988 0.33333333333333 137.327 > 4 12 Ba 0.63510813374012 0.86489186625988 0.66666666666667 137.327 > 4 *13 Hg 0.42041859589704 0.67281373527407 0.16666666666667 200.590 > 5 14 Hg 0.42041859589704 0.67281373527407 0.50000000000000 200.590 > 5 15 Hg 0.42041859589704 0.67281373527407 0.83333333333333 200.590 > 5 16 Hg 0.57958140410296 0.32718626472593 0.16666666666667 200.590 > 6 17 Hg 0.57958140410296 0.32718626472593 0.50000000000000 200.590 > 6 18 Hg 0.57958140410296 0.32718626472593 0.83333333333333 200.590 > 6 19 Hg 0.07958140410296 0.17281373527407 0.16666666666667 200.590 > 7 20 Hg 0.07958140410296 0.17281373527407 0.50000000000000 200.590 > 7 21 Hg 0.07958140410296 0.17281373527407 0.83333333333333 200.590 > 7 22 Hg 0.67281373527407 0.57958140410296 0.16666666666667 200.590 > 8 23 Hg 0.67281373527407 0.57958140410296 0.50000000000000 200.590 > 8 24 Hg 0.67281373527407 0.57958140410296 0.83333333333333 200.590 > 8 25 Hg 0.92041859589704 0.82718626472593 0.16666666666667 200.590 > 9 26 Hg 0.92041859589704 0.82718626472593 0.50000000000000 200.590 > 9 27 Hg 0.92041859589704 0.82718626472593 0.83333333333333 200.590 > 9 28 Hg 0.82718626472593 0.07958140410296 0.16666666666667 200.590 > 10 29 Hg 0.82718626472593 0.07958140410296 0.50000000000000 200.590 > 10 30 Hg 0.82718626472593 0.07958140410296 0.83333333333333 200.590 > 10 31 Hg 0.17281373527407 0.92041859589704 0.16666666666667 200.590 > 11 32 Hg 0.17281373527407 0.92041859589704 0.50000000000000 200.590 > 11 33 Hg 0.17281373527407 0.92041859589704 0.83333333333333 200.590 > 11 34 Hg 0.32718626472593 0.42041859589704 0.16666666666667 200.590 > 12 35 Hg 0.32718626472593 0.42041859589704 0.50000000000000 200.590 > 12 36 Hg 0.32718626472593 0.42041859589704 0.83333333333333 200.590 > 12 *37 Cl 0.00000000000000 0.50000000000000 0.16666666666667 35.453 > 13 38 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 13 39 Cl 0.00000000000000 0.50000000000000 0.83333333333333 35.453 > 13 *40 Cl 0.17224068186917 0.32775931813083 0.00000000000000 35.453 > 14 41 Cl 0.17224068186917 0.32775931813083 0.33333333333333 35.453 > 14 42 Cl 0.17224068186917 0.32775931813083 0.66666666666667 35.453 > 14 43 Cl 0.82775931813083 0.67224068186917 0.00000000000000 35.453 > 15 44 Cl 0.82775931813083 0.67224068186917 0.33333333333333 35.453 > 15 45 Cl 0.82775931813083 0.67224068186917 0.66666666666667 35.453 > 15 46 Cl 0.32775931813083 0.82775931813083 0.00000000000000 35.453 > 16 47 Cl 0.32775931813083 0.82775931813083 0.33333333333333 35.453 > 16 48 Cl 0.32775931813083 0.82775931813083 0.66666666666667 35.453 > 16 *49 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 17 50 Cl 0.00000000000000 0.00000000000000 0.33333333333333 35.453 > 17 51 Cl 0.00000000000000 0.00000000000000 0.66666666666667 35.453 > 17 52 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 18 53 Cl 0.50000000000000 0.50000000000000 0.33333333333333 35.453 > 18 54 Cl 0.50000000000000 0.50000000000000 0.66666666666667 35.453 > 18 55 Cl 0.67224068186917 0.17224068186917 0.00000000000000 35.453 > 19 56 Cl 0.67224068186917 0.17224068186917 0.33333333333333 35.453 > 19 57 Cl 0.67224068186917 0.17224068186917 0.66666666666667 35.453 > 19 58 Cl 0.50000000000000 0.00000000000000 0.16666666666667 35.453 > 20 59 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 20 60 Cl 0.50000000000000 0.00000000000000 0.83333333333333 35.453 > 20 *61 O 0.26956546044871 0.58474388355608 0.16666666666667 15.999 > 21 62 O 0.26956546044871 0.58474388355608 0.50000000000000 15.999 > 21 63 O 0.26956546044871 0.58474388355608 0.83333333333333 15.999 > 21 64 O 0.73043453955129 0.41525611644392 0.16666666666667 15.999 > 22 65 O 0.73043453955129 0.41525611644392 0.50000000000000 15.999 > 22 66 O 0.73043453955129 0.41525611644392 0.83333333333333 15.999 > 22 67 O 0.41525611644392 0.26956546044871 0.16666666666667 15.999 > 23 68 O 0.41525611644392 0.26956546044871 0.50000000000000 15.999 > 23 69 O 0.41525611644392 0.26956546044871 0.83333333333333 15.999 > 23 70 O 0.76956546044871 0.91525611644392 0.16666666666667 15.999 > 24 71 O 0.76956546044871 0.91525611644392 0.50000000000000 15.999 > 24 72 O 0.76956546044871 0.91525611644392 0.83333333333333 15.999 > 24 73 O 0.91525611644392 0.23043453955129 0.16666666666667 15.999 > 25 74 O 0.91525611644392 0.23043453955129 0.50000000000000 15.999 > 25 75 O 0.91525611644392 0.23043453955129 0.83333333333333 15.999 > 25 76 O 0.23043453955129 0.08474388355608 0.16666666666667 15.999 > 26 77 O 0.23043453955129 0.08474388355608 0.50000000000000 15.999 > 26 78 O 0.23043453955129 0.08474388355608 0.83333333333333 15.999 > 26 79 O 0.08474388355608 0.76956546044871 0.16666666666667 15.999 > 27 80 O 0.08474388355608 0.76956546044871 0.50000000000000 15.999 > 27 81 O 0.08474388355608 0.76956546044871 0.83333333333333 15.999 > 27 82 O 0.58474388355608 0.73043453955129 0.16666666666667 15.999 > 28 83 O 0.58474388355608 0.73043453955129 0.50000000000000 15.999 > 28 84 O 0.58474388355608 0.73043453955129 0.83333333333333 15.999 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6303450 0.0000000 0.0000000 0.0000000 4.6303450 0.0000000 0.0000000 0.0000000 4.4205280 -------------------------- Born effective charges -------------------------- 1 Ba 2.7106081 -0.2777790 0.0000000 -0.2777790 2.7106081 0.0000000 0.0000000 0.0000000 3.1116119 2 Ba 2.7106081 -0.2777790 0.0000000 -0.2777790 2.7106081 0.0000000 0.0000000 0.0000000 3.1116119 3 Ba 2.7106081 0.2777790 0.0000000 0.2777790 2.7106081 0.0000000 0.0000000 0.0000000 3.1116119 4 Ba 2.7106081 0.2777790 0.0000000 0.2777790 2.7106081 0.0000000 0.0000000 0.0000000 3.1116119 5 Hg 2.4299716 -0.0271792 0.0000000 0.2514109 1.9998622 0.0000000 0.0000000 0.0000000 1.6810254 6 Hg 2.4299716 -0.0271792 0.0000000 0.2514109 1.9998622 0.0000000 0.0000000 0.0000000 1.6810254 7 Hg 2.4299716 0.0271792 0.0000000 -0.2514109 1.9998622 0.0000000 0.0000000 0.0000000 1.6810254 8 Hg 1.9998622 -0.2514109 0.0000000 0.0271792 2.4299716 0.0000000 0.0000000 0.0000000 1.6810254 9 Hg 2.4299716 0.0271792 0.0000000 -0.2514109 1.9998622 0.0000000 0.0000000 0.0000000 1.6810254 10 Hg 1.9998622 0.2514109 0.0000000 -0.0271792 2.4299716 0.0000000 0.0000000 0.0000000 1.6810254 11 Hg 1.9998622 0.2514109 0.0000000 -0.0271792 2.4299716 0.0000000 0.0000000 0.0000000 1.6810254 12 Hg 1.9998622 -0.2514109 0.0000000 0.0271792 2.4299716 0.0000000 0.0000000 0.0000000 1.6810254 13 Cl -1.3390175 -0.3719871 0.0000000 -0.3719871 -1.3390175 0.0000000 0.0000000 0.0000000 -1.5946303 14 Cl -1.7132705 -0.4650263 0.0000000 -0.4650263 -1.7132705 0.0000000 0.0000000 0.0000000 -1.7392340 15 Cl -1.7132705 -0.4650263 0.0000000 -0.4650263 -1.7132705 0.0000000 0.0000000 0.0000000 -1.7392340 16 Cl -1.7132705 0.4650263 0.0000000 0.4650263 -1.7132705 0.0000000 0.0000000 0.0000000 -1.7392340 17 Cl -1.2901149 -0.0725133 0.0000000 0.0725133 -1.2901149 0.0000000 0.0000000 0.0000000 -2.1940634 18 Cl -1.2901149 0.0725133 0.0000000 -0.0725133 -1.2901149 0.0000000 0.0000000 0.0000000 -2.1940634 19 Cl -1.7132705 0.4650263 0.0000000 0.4650263 -1.7132705 0.0000000 0.0000000 0.0000000 -1.7392340 20 Cl -1.3390175 0.3719871 0.0000000 0.3719871 -1.3390175 0.0000000 0.0000000 0.0000000 -1.5946303 21 O -1.8889382 0.1427874 0.0000000 -0.0231172 -2.2236670 0.0000000 0.0000000 0.0000000 -1.4200410 22 O -1.8889382 0.1427874 0.0000000 -0.0231172 -2.2236670 0.0000000 0.0000000 0.0000000 -1.4200410 23 O -2.2236670 0.0231172 0.0000000 -0.1427874 -1.8889382 0.0000000 0.0000000 0.0000000 -1.4200410 24 O -1.8889382 -0.1427874 0.0000000 0.0231172 -2.2236670 0.0000000 0.0000000 0.0000000 -1.4200410 25 O -2.2236670 -0.0231172 0.0000000 0.1427874 -1.8889382 0.0000000 0.0000000 0.0000000 -1.4200410 26 O -1.8889382 -0.1427874 0.0000000 0.0231172 -2.2236670 0.0000000 0.0000000 0.0000000 -1.4200410 27 O -2.2236670 -0.0231172 0.0000000 0.1427874 -1.8889382 0.0000000 0.0000000 0.0000000 -1.4200410 28 O -2.2236670 0.0231172 0.0000000 -0.1427874 -1.8889382 0.0000000 0.0000000 0.0000000 -1.4200410 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 764 Number of blocks in projector: 764 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 228 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 212 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 132 Use standard eigh solver. Tree of FC basis block matrices: - (764, 742), data: False |-- (132, 126), data: True |-- (192, 192), data: True |-- (212, 204), data: True |-- (228, 220), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.567 Solver_block: 200 / 240 - Time: 0.622 Solver_block: 240 / 240 - Time: 0.306 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.508 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 764 Number of blocks in projector: 764 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 228 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 212 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 132 Use standard eigh solver. Tree of FC basis block matrices: - (764, 742), data: False |-- (132, 126), data: True |-- (192, 192), data: True |-- (212, 204), data: True |-- (228, 220), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:13:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:13:01]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.904995100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.904995100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.264983150000000 Atomic positions (fractional): 1 Ba 0.13510813374012 0.63510813374012 0.00000000000000 137.327 2 Ba 0.86489186625988 0.36489186625988 0.00000000000000 137.327 3 Ba 0.36489186625988 0.13510813374012 0.00000000000000 137.327 4 Ba 0.63510813374012 0.86489186625988 0.00000000000000 137.327 5 Hg 0.42041859589704 0.67281373527407 0.50000000000000 200.590 6 Hg 0.57958140410296 0.32718626472593 0.50000000000000 200.590 7 Hg 0.07958140410296 0.17281373527407 0.50000000000000 200.590 8 Hg 0.67281373527407 0.57958140410296 0.50000000000000 200.590 9 Hg 0.92041859589704 0.82718626472593 0.50000000000000 200.590 10 Hg 0.82718626472593 0.07958140410296 0.50000000000000 200.590 11 Hg 0.17281373527407 0.92041859589704 0.50000000000000 200.590 12 Hg 0.32718626472593 0.42041859589704 0.50000000000000 200.590 13 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 14 Cl 0.17224068186917 0.32775931813083 0.00000000000000 35.453 15 Cl 0.82775931813083 0.67224068186917 0.00000000000000 35.453 16 Cl 0.32775931813083 0.82775931813083 0.00000000000000 35.453 17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 18 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 19 Cl 0.67224068186917 0.17224068186917 0.00000000000000 35.453 20 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 21 O 0.26956546044871 0.58474388355608 0.50000000000000 15.999 22 O 0.73043453955129 0.41525611644392 0.50000000000000 15.999 23 O 0.41525611644392 0.26956546044871 0.50000000000000 15.999 24 O 0.76956546044871 0.91525611644392 0.50000000000000 15.999 25 O 0.91525611644392 0.23043453955129 0.50000000000000 15.999 26 O 0.23043453955129 0.08474388355608 0.50000000000000 15.999 27 O 0.08474388355608 0.76956546044871 0.50000000000000 15.999 28 O 0.58474388355608 0.73043453955129 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.904995100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.904995100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.794949450000001 Atomic positions (fractional): 1 Ba 0.13510813374012 0.63510813374012 0.00000000000000 137.327 > 1 2 Ba 0.13510813374012 0.63510813374012 0.33333333333333 137.327 > 1 3 Ba 0.13510813374012 0.63510813374012 0.66666666666667 137.327 > 1 4 Ba 0.86489186625988 0.36489186625988 0.00000000000000 137.327 > 4 5 Ba 0.86489186625988 0.36489186625988 0.33333333333333 137.327 > 4 6 Ba 0.86489186625988 0.36489186625988 0.66666666666667 137.327 > 4 7 Ba 0.36489186625988 0.13510813374012 0.00000000000000 137.327 > 7 8 Ba 0.36489186625988 0.13510813374012 0.33333333333333 137.327 > 7 9 Ba 0.36489186625988 0.13510813374012 0.66666666666667 137.327 > 7 10 Ba 0.63510813374012 0.86489186625988 0.00000000000000 137.327 > 10 11 Ba 0.63510813374012 0.86489186625988 0.33333333333333 137.327 > 10 12 Ba 0.63510813374012 0.86489186625988 0.66666666666667 137.327 > 10 13 Hg 0.42041859589704 0.67281373527407 0.16666666666667 200.590 > 13 14 Hg 0.42041859589704 0.67281373527407 0.50000000000000 200.590 > 13 15 Hg 0.42041859589704 0.67281373527407 0.83333333333333 200.590 > 13 16 Hg 0.57958140410296 0.32718626472593 0.16666666666667 200.590 > 16 17 Hg 0.57958140410296 0.32718626472593 0.50000000000000 200.590 > 16 18 Hg 0.57958140410296 0.32718626472593 0.83333333333333 200.590 > 16 19 Hg 0.07958140410296 0.17281373527407 0.16666666666667 200.590 > 19 20 Hg 0.07958140410296 0.17281373527407 0.50000000000000 200.590 > 19 21 Hg 0.07958140410296 0.17281373527407 0.83333333333333 200.590 > 19 22 Hg 0.67281373527407 0.57958140410296 0.16666666666667 200.590 > 22 23 Hg 0.67281373527407 0.57958140410296 0.50000000000000 200.590 > 22 24 Hg 0.67281373527407 0.57958140410296 0.83333333333333 200.590 > 22 25 Hg 0.92041859589704 0.82718626472593 0.16666666666667 200.590 > 25 26 Hg 0.92041859589704 0.82718626472593 0.50000000000000 200.590 > 25 27 Hg 0.92041859589704 0.82718626472593 0.83333333333333 200.590 > 25 28 Hg 0.82718626472593 0.07958140410296 0.16666666666667 200.590 > 28 29 Hg 0.82718626472593 0.07958140410296 0.50000000000000 200.590 > 28 30 Hg 0.82718626472593 0.07958140410296 0.83333333333333 200.590 > 28 31 Hg 0.17281373527407 0.92041859589704 0.16666666666667 200.590 > 31 32 Hg 0.17281373527407 0.92041859589704 0.50000000000000 200.590 > 31 33 Hg 0.17281373527407 0.92041859589704 0.83333333333333 200.590 > 31 34 Hg 0.32718626472593 0.42041859589704 0.16666666666667 200.590 > 34 35 Hg 0.32718626472593 0.42041859589704 0.50000000000000 200.590 > 34 36 Hg 0.32718626472593 0.42041859589704 0.83333333333333 200.590 > 34 37 Cl 0.00000000000000 0.50000000000000 0.16666666666667 35.453 > 37 38 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 37 39 Cl 0.00000000000000 0.50000000000000 0.83333333333333 35.453 > 37 40 Cl 0.17224068186917 0.32775931813083 0.00000000000000 35.453 > 40 41 Cl 0.17224068186917 0.32775931813083 0.33333333333333 35.453 > 40 42 Cl 0.17224068186917 0.32775931813083 0.66666666666667 35.453 > 40 43 Cl 0.82775931813083 0.67224068186917 0.00000000000000 35.453 > 43 44 Cl 0.82775931813083 0.67224068186917 0.33333333333333 35.453 > 43 45 Cl 0.82775931813083 0.67224068186917 0.66666666666667 35.453 > 43 46 Cl 0.32775931813083 0.82775931813083 0.00000000000000 35.453 > 46 47 Cl 0.32775931813083 0.82775931813083 0.33333333333333 35.453 > 46 48 Cl 0.32775931813083 0.82775931813083 0.66666666666667 35.453 > 46 49 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 49 50 Cl 0.00000000000000 0.00000000000000 0.33333333333333 35.453 > 49 51 Cl 0.00000000000000 0.00000000000000 0.66666666666667 35.453 > 49 52 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 52 53 Cl 0.50000000000000 0.50000000000000 0.33333333333333 35.453 > 52 54 Cl 0.50000000000000 0.50000000000000 0.66666666666667 35.453 > 52 55 Cl 0.67224068186917 0.17224068186917 0.00000000000000 35.453 > 55 56 Cl 0.67224068186917 0.17224068186917 0.33333333333333 35.453 > 55 57 Cl 0.67224068186917 0.17224068186917 0.66666666666667 35.453 > 55 58 Cl 0.50000000000000 0.00000000000000 0.16666666666667 35.453 > 58 59 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 58 60 Cl 0.50000000000000 0.00000000000000 0.83333333333333 35.453 > 58 61 O 0.26956546044871 0.58474388355608 0.16666666666667 15.999 > 61 62 O 0.26956546044871 0.58474388355608 0.50000000000000 15.999 > 61 63 O 0.26956546044871 0.58474388355608 0.83333333333333 15.999 > 61 64 O 0.73043453955129 0.41525611644392 0.16666666666667 15.999 > 64 65 O 0.73043453955129 0.41525611644392 0.50000000000000 15.999 > 64 66 O 0.73043453955129 0.41525611644392 0.83333333333333 15.999 > 64 67 O 0.41525611644392 0.26956546044871 0.16666666666667 15.999 > 67 68 O 0.41525611644392 0.26956546044871 0.50000000000000 15.999 > 67 69 O 0.41525611644392 0.26956546044871 0.83333333333333 15.999 > 67 70 O 0.76956546044871 0.91525611644392 0.16666666666667 15.999 > 70 71 O 0.76956546044871 0.91525611644392 0.50000000000000 15.999 > 70 72 O 0.76956546044871 0.91525611644392 0.83333333333333 15.999 > 70 73 O 0.91525611644392 0.23043453955129 0.16666666666667 15.999 > 73 74 O 0.91525611644392 0.23043453955129 0.50000000000000 15.999 > 73 75 O 0.91525611644392 0.23043453955129 0.83333333333333 15.999 > 73 76 O 0.23043453955129 0.08474388355608 0.16666666666667 15.999 > 76 77 O 0.23043453955129 0.08474388355608 0.50000000000000 15.999 > 76 78 O 0.23043453955129 0.08474388355608 0.83333333333333 15.999 > 76 79 O 0.08474388355608 0.76956546044871 0.16666666666667 15.999 > 79 80 O 0.08474388355608 0.76956546044871 0.50000000000000 15.999 > 79 81 O 0.08474388355608 0.76956546044871 0.83333333333333 15.999 > 79 82 O 0.58474388355608 0.73043453955129 0.16666666666667 15.999 > 82 83 O 0.58474388355608 0.73043453955129 0.50000000000000 15.999 > 82 84 O 0.58474388355608 0.73043453955129 0.83333333333333 15.999 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6303450 0.0000000 0.0000000 0.0000000 4.6303450 0.0000000 0.0000000 0.0000000 4.4205280 -------------------------- Born effective charges -------------------------- 1 Ba 2.7106081 -0.2777790 0.0000000 -0.2777790 2.7106081 0.0000000 0.0000000 0.0000000 3.1116119 2 Ba 2.7106081 -0.2777790 0.0000000 -0.2777790 2.7106081 0.0000000 0.0000000 0.0000000 3.1116119 3 Ba 2.7106081 0.2777790 0.0000000 0.2777790 2.7106081 0.0000000 0.0000000 0.0000000 3.1116119 4 Ba 2.7106081 0.2777790 0.0000000 0.2777790 2.7106081 0.0000000 0.0000000 0.0000000 3.1116119 5 Hg 2.4299716 -0.0271792 0.0000000 0.2514109 1.9998622 0.0000000 0.0000000 0.0000000 1.6810254 6 Hg 2.4299716 -0.0271792 0.0000000 0.2514109 1.9998622 0.0000000 0.0000000 0.0000000 1.6810254 7 Hg 2.4299716 0.0271792 0.0000000 -0.2514109 1.9998622 0.0000000 0.0000000 0.0000000 1.6810254 8 Hg 1.9998622 -0.2514109 0.0000000 0.0271792 2.4299716 0.0000000 0.0000000 0.0000000 1.6810254 9 Hg 2.4299716 0.0271792 0.0000000 -0.2514109 1.9998622 0.0000000 0.0000000 0.0000000 1.6810254 10 Hg 1.9998622 0.2514109 0.0000000 -0.0271792 2.4299716 0.0000000 0.0000000 0.0000000 1.6810254 11 Hg 1.9998622 0.2514109 0.0000000 -0.0271792 2.4299716 0.0000000 0.0000000 0.0000000 1.6810254 12 Hg 1.9998622 -0.2514109 0.0000000 0.0271792 2.4299716 0.0000000 0.0000000 0.0000000 1.6810254 13 Cl -1.3390175 -0.3719871 0.0000000 -0.3719871 -1.3390175 0.0000000 0.0000000 0.0000000 -1.5946303 14 Cl -1.7132705 -0.4650263 0.0000000 -0.4650263 -1.7132705 0.0000000 0.0000000 0.0000000 -1.7392340 15 Cl -1.7132705 -0.4650263 0.0000000 -0.4650263 -1.7132705 0.0000000 0.0000000 0.0000000 -1.7392340 16 Cl -1.7132705 0.4650263 0.0000000 0.4650263 -1.7132705 0.0000000 0.0000000 0.0000000 -1.7392340 17 Cl -1.2901149 -0.0725133 0.0000000 0.0725133 -1.2901149 0.0000000 0.0000000 0.0000000 -2.1940634 18 Cl -1.2901149 0.0725133 0.0000000 -0.0725133 -1.2901149 0.0000000 0.0000000 0.0000000 -2.1940634 19 Cl -1.7132705 0.4650263 0.0000000 0.4650263 -1.7132705 0.0000000 0.0000000 0.0000000 -1.7392340 20 Cl -1.3390175 0.3719871 0.0000000 0.3719871 -1.3390175 0.0000000 0.0000000 0.0000000 -1.5946303 21 O -1.8889382 0.1427874 0.0000000 -0.0231172 -2.2236670 0.0000000 0.0000000 0.0000000 -1.4200410 22 O -1.8889382 0.1427874 0.0000000 -0.0231172 -2.2236670 0.0000000 0.0000000 0.0000000 -1.4200410 23 O -2.2236670 0.0231172 0.0000000 -0.1427874 -1.8889382 0.0000000 0.0000000 0.0000000 -1.4200410 24 O -1.8889382 -0.1427874 0.0000000 0.0231172 -2.2236670 0.0000000 0.0000000 0.0000000 -1.4200410 25 O -2.2236670 -0.0231172 0.0000000 0.1427874 -1.8889382 0.0000000 0.0000000 0.0000000 -1.4200410 26 O -1.8889382 -0.1427874 0.0000000 0.0231172 -2.2236670 0.0000000 0.0000000 0.0000000 -1.4200410 27 O -2.2236670 -0.0231172 0.0000000 0.1427874 -1.8889382 0.0000000 0.0000000 0.0000000 -1.4200410 28 O -2.2236670 0.0231172 0.0000000 -0.1427874 -1.8889382 0.0000000 0.0000000 0.0000000 -1.4200410 ---------------------------------------------------------------------------- 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[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 40, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 12:13:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:13:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.904995100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.904995100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.264983150000000 Atomic positions (fractional): 1 Ba 0.13510813374012 0.63510813374012 0.00000000000000 137.327 2 Ba 0.86489186625988 0.36489186625988 0.00000000000000 137.327 3 Ba 0.36489186625988 0.13510813374012 0.00000000000000 137.327 4 Ba 0.63510813374012 0.86489186625988 0.00000000000000 137.327 5 Hg 0.42041859589704 0.67281373527407 0.50000000000000 200.590 6 Hg 0.57958140410296 0.32718626472593 0.50000000000000 200.590 7 Hg 0.07958140410296 0.17281373527407 0.50000000000000 200.590 8 Hg 0.67281373527407 0.57958140410296 0.50000000000000 200.590 9 Hg 0.92041859589704 0.82718626472593 0.50000000000000 200.590 10 Hg 0.82718626472593 0.07958140410296 0.50000000000000 200.590 11 Hg 0.17281373527407 0.92041859589704 0.50000000000000 200.590 12 Hg 0.32718626472593 0.42041859589704 0.50000000000000 200.590 13 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 14 Cl 0.17224068186917 0.32775931813083 0.00000000000000 35.453 15 Cl 0.82775931813083 0.67224068186917 0.00000000000000 35.453 16 Cl 0.32775931813083 0.82775931813083 0.00000000000000 35.453 17 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 18 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 19 Cl 0.67224068186917 0.17224068186917 0.00000000000000 35.453 20 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 21 O 0.26956546044871 0.58474388355608 0.50000000000000 15.999 22 O 0.73043453955129 0.41525611644392 0.50000000000000 15.999 23 O 0.41525611644392 0.26956546044871 0.50000000000000 15.999 24 O 0.76956546044871 0.91525611644392 0.50000000000000 15.999 25 O 0.91525611644392 0.23043453955129 0.50000000000000 15.999 26 O 0.23043453955129 0.08474388355608 0.50000000000000 15.999 27 O 0.08474388355608 0.76956546044871 0.50000000000000 15.999 28 O 0.58474388355608 0.73043453955129 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.904995100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.904995100000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.794949450000001 Atomic positions (fractional): 1 Ba 0.13510813374012 0.63510813374012 0.00000000000000 137.327 > 1 2 Ba 0.13510813374012 0.63510813374012 0.33333333333333 137.327 > 1 3 Ba 0.13510813374012 0.63510813374012 0.66666666666667 137.327 > 1 4 Ba 0.86489186625988 0.36489186625988 0.00000000000000 137.327 > 4 5 Ba 0.86489186625988 0.36489186625988 0.33333333333333 137.327 > 4 6 Ba 0.86489186625988 0.36489186625988 0.66666666666667 137.327 > 4 7 Ba 0.36489186625988 0.13510813374012 0.00000000000000 137.327 > 7 8 Ba 0.36489186625988 0.13510813374012 0.33333333333333 137.327 > 7 9 Ba 0.36489186625988 0.13510813374012 0.66666666666667 137.327 > 7 10 Ba 0.63510813374012 0.86489186625988 0.00000000000000 137.327 > 10 11 Ba 0.63510813374012 0.86489186625988 0.33333333333333 137.327 > 10 12 Ba 0.63510813374012 0.86489186625988 0.66666666666667 137.327 > 10 13 Hg 0.42041859589704 0.67281373527407 0.16666666666667 200.590 > 13 14 Hg 0.42041859589704 0.67281373527407 0.50000000000000 200.590 > 13 15 Hg 0.42041859589704 0.67281373527407 0.83333333333333 200.590 > 13 16 Hg 0.57958140410296 0.32718626472593 0.16666666666667 200.590 > 16 17 Hg 0.57958140410296 0.32718626472593 0.50000000000000 200.590 > 16 18 Hg 0.57958140410296 0.32718626472593 0.83333333333333 200.590 > 16 19 Hg 0.07958140410296 0.17281373527407 0.16666666666667 200.590 > 19 20 Hg 0.07958140410296 0.17281373527407 0.50000000000000 200.590 > 19 21 Hg 0.07958140410296 0.17281373527407 0.83333333333333 200.590 > 19 22 Hg 0.67281373527407 0.57958140410296 0.16666666666667 200.590 > 22 23 Hg 0.67281373527407 0.57958140410296 0.50000000000000 200.590 > 22 24 Hg 0.67281373527407 0.57958140410296 0.83333333333333 200.590 > 22 25 Hg 0.92041859589704 0.82718626472593 0.16666666666667 200.590 > 25 26 Hg 0.92041859589704 0.82718626472593 0.50000000000000 200.590 > 25 27 Hg 0.92041859589704 0.82718626472593 0.83333333333333 200.590 > 25 28 Hg 0.82718626472593 0.07958140410296 0.16666666666667 200.590 > 28 29 Hg 0.82718626472593 0.07958140410296 0.50000000000000 200.590 > 28 30 Hg 0.82718626472593 0.07958140410296 0.83333333333333 200.590 > 28 31 Hg 0.17281373527407 0.92041859589704 0.16666666666667 200.590 > 31 32 Hg 0.17281373527407 0.92041859589704 0.50000000000000 200.590 > 31 33 Hg 0.17281373527407 0.92041859589704 0.83333333333333 200.590 > 31 34 Hg 0.32718626472593 0.42041859589704 0.16666666666667 200.590 > 34 35 Hg 0.32718626472593 0.42041859589704 0.50000000000000 200.590 > 34 36 Hg 0.32718626472593 0.42041859589704 0.83333333333333 200.590 > 34 37 Cl 0.00000000000000 0.50000000000000 0.16666666666667 35.453 > 37 38 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 37 39 Cl 0.00000000000000 0.50000000000000 0.83333333333333 35.453 > 37 40 Cl 0.17224068186917 0.32775931813083 0.00000000000000 35.453 > 40 41 Cl 0.17224068186917 0.32775931813083 0.33333333333333 35.453 > 40 42 Cl 0.17224068186917 0.32775931813083 0.66666666666667 35.453 > 40 43 Cl 0.82775931813083 0.67224068186917 0.00000000000000 35.453 > 43 44 Cl 0.82775931813083 0.67224068186917 0.33333333333333 35.453 > 43 45 Cl 0.82775931813083 0.67224068186917 0.66666666666667 35.453 > 43 46 Cl 0.32775931813083 0.82775931813083 0.00000000000000 35.453 > 46 47 Cl 0.32775931813083 0.82775931813083 0.33333333333333 35.453 > 46 48 Cl 0.32775931813083 0.82775931813083 0.66666666666667 35.453 > 46 49 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 49 50 Cl 0.00000000000000 0.00000000000000 0.33333333333333 35.453 > 49 51 Cl 0.00000000000000 0.00000000000000 0.66666666666667 35.453 > 49 52 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 52 53 Cl 0.50000000000000 0.50000000000000 0.33333333333333 35.453 > 52 54 Cl 0.50000000000000 0.50000000000000 0.66666666666667 35.453 > 52 55 Cl 0.67224068186917 0.17224068186917 0.00000000000000 35.453 > 55 56 Cl 0.67224068186917 0.17224068186917 0.33333333333333 35.453 > 55 57 Cl 0.67224068186917 0.17224068186917 0.66666666666667 35.453 > 55 58 Cl 0.50000000000000 0.00000000000000 0.16666666666667 35.453 > 58 59 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 58 60 Cl 0.50000000000000 0.00000000000000 0.83333333333333 35.453 > 58 61 O 0.26956546044871 0.58474388355608 0.16666666666667 15.999 > 61 62 O 0.26956546044871 0.58474388355608 0.50000000000000 15.999 > 61 63 O 0.26956546044871 0.58474388355608 0.83333333333333 15.999 > 61 64 O 0.73043453955129 0.41525611644392 0.16666666666667 15.999 > 64 65 O 0.73043453955129 0.41525611644392 0.50000000000000 15.999 > 64 66 O 0.73043453955129 0.41525611644392 0.83333333333333 15.999 > 64 67 O 0.41525611644392 0.26956546044871 0.16666666666667 15.999 > 67 68 O 0.41525611644392 0.26956546044871 0.50000000000000 15.999 > 67 69 O 0.41525611644392 0.26956546044871 0.83333333333333 15.999 > 67 70 O 0.76956546044871 0.91525611644392 0.16666666666667 15.999 > 70 71 O 0.76956546044871 0.91525611644392 0.50000000000000 15.999 > 70 72 O 0.76956546044871 0.91525611644392 0.83333333333333 15.999 > 70 73 O 0.91525611644392 0.23043453955129 0.16666666666667 15.999 > 73 74 O 0.91525611644392 0.23043453955129 0.50000000000000 15.999 > 73 75 O 0.91525611644392 0.23043453955129 0.83333333333333 15.999 > 73 76 O 0.23043453955129 0.08474388355608 0.16666666666667 15.999 > 76 77 O 0.23043453955129 0.08474388355608 0.50000000000000 15.999 > 76 78 O 0.23043453955129 0.08474388355608 0.83333333333333 15.999 > 76 79 O 0.08474388355608 0.76956546044871 0.16666666666667 15.999 > 79 80 O 0.08474388355608 0.76956546044871 0.50000000000000 15.999 > 79 81 O 0.08474388355608 0.76956546044871 0.83333333333333 15.999 > 79 82 O 0.58474388355608 0.73043453955129 0.16666666666667 15.999 > 82 83 O 0.58474388355608 0.73043453955129 0.50000000000000 15.999 > 82 84 O 0.58474388355608 0.73043453955129 0.83333333333333 15.999 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6303450 0.0000000 0.0000000 0.0000000 4.6303450 0.0000000 0.0000000 0.0000000 4.4205280 -------------------------- Born effective charges -------------------------- 1 Ba 2.7106081 -0.2777790 0.0000000 -0.2777790 2.7106081 0.0000000 0.0000000 0.0000000 3.1116119 2 Ba 2.7106081 -0.2777790 0.0000000 -0.2777790 2.7106081 0.0000000 0.0000000 0.0000000 3.1116119 3 Ba 2.7106081 0.2777790 0.0000000 0.2777790 2.7106081 0.0000000 0.0000000 0.0000000 3.1116119 4 Ba 2.7106081 0.2777790 0.0000000 0.2777790 2.7106081 0.0000000 0.0000000 0.0000000 3.1116119 5 Hg 2.4299716 -0.0271792 0.0000000 0.2514109 1.9998622 0.0000000 0.0000000 0.0000000 1.6810254 6 Hg 2.4299716 -0.0271792 0.0000000 0.2514109 1.9998622 0.0000000 0.0000000 0.0000000 1.6810254 7 Hg 2.4299716 0.0271792 0.0000000 -0.2514109 1.9998622 0.0000000 0.0000000 0.0000000 1.6810254 8 Hg 1.9998622 -0.2514109 0.0000000 0.0271792 2.4299716 0.0000000 0.0000000 0.0000000 1.6810254 9 Hg 2.4299716 0.0271792 0.0000000 -0.2514109 1.9998622 0.0000000 0.0000000 0.0000000 1.6810254 10 Hg 1.9998622 0.2514109 0.0000000 -0.0271792 2.4299716 0.0000000 0.0000000 0.0000000 1.6810254 11 Hg 1.9998622 0.2514109 0.0000000 -0.0271792 2.4299716 0.0000000 0.0000000 0.0000000 1.6810254 12 Hg 1.9998622 -0.2514109 0.0000000 0.0271792 2.4299716 0.0000000 0.0000000 0.0000000 1.6810254 13 Cl -1.3390175 -0.3719871 0.0000000 -0.3719871 -1.3390175 0.0000000 0.0000000 0.0000000 -1.5946303 14 Cl -1.7132705 -0.4650263 0.0000000 -0.4650263 -1.7132705 0.0000000 0.0000000 0.0000000 -1.7392340 15 Cl -1.7132705 -0.4650263 0.0000000 -0.4650263 -1.7132705 0.0000000 0.0000000 0.0000000 -1.7392340 16 Cl -1.7132705 0.4650263 0.0000000 0.4650263 -1.7132705 0.0000000 0.0000000 0.0000000 -1.7392340 17 Cl -1.2901149 -0.0725133 0.0000000 0.0725133 -1.2901149 0.0000000 0.0000000 0.0000000 -2.1940634 18 Cl -1.2901149 0.0725133 0.0000000 -0.0725133 -1.2901149 0.0000000 0.0000000 0.0000000 -2.1940634 19 Cl -1.7132705 0.4650263 0.0000000 0.4650263 -1.7132705 0.0000000 0.0000000 0.0000000 -1.7392340 20 Cl -1.3390175 0.3719871 0.0000000 0.3719871 -1.3390175 0.0000000 0.0000000 0.0000000 -1.5946303 21 O -1.8889382 0.1427874 0.0000000 -0.0231172 -2.2236670 0.0000000 0.0000000 0.0000000 -1.4200410 22 O -1.8889382 0.1427874 0.0000000 -0.0231172 -2.2236670 0.0000000 0.0000000 0.0000000 -1.4200410 23 O -2.2236670 0.0231172 0.0000000 -0.1427874 -1.8889382 0.0000000 0.0000000 0.0000000 -1.4200410 24 O -1.8889382 -0.1427874 0.0000000 0.0231172 -2.2236670 0.0000000 0.0000000 0.0000000 -1.4200410 25 O -2.2236670 -0.0231172 0.0000000 0.1427874 -1.8889382 0.0000000 0.0000000 0.0000000 -1.4200410 26 O -1.8889382 -0.1427874 0.0000000 0.0231172 -2.2236670 0.0000000 0.0000000 0.0000000 -1.4200410 27 O -2.2236670 -0.0231172 0.0000000 0.1427874 -1.8889382 0.0000000 0.0000000 0.0000000 -1.4200410 28 O -2.2236670 0.0231172 0.0000000 -0.1427874 -1.8889382 0.0000000 0.0000000 0.0000000 -1.4200410 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 12 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.210 ( 0.000 0.000 0.000) 0.000 1.218 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.634 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.282 ( 0.000 0.000 0.000) 0.000 2.373 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.376 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.469 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.753 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.835 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.417 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.548 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.616 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 0.000 0.000) 0.000 4.881 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 5.758 ( 0.000 0.000 0.000) 0.000 6.314 ( 0.000 0.000 0.000) 0.000 6.378 ( 0.000 0.000 0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 7.294 ( 0.000 0.000 0.000) 0.000 7.294 ( 0.000 0.000 0.000) 0.000 7.944 ( 0.000 0.000 0.000) 0.000 8.069 ( 0.000 0.000 0.000) 0.000 13.605 ( 0.000 0.000 0.000) 0.000 13.660 ( 0.000 0.000 0.000) 0.000 13.660 ( 0.000 0.000 0.000) 0.000 14.039 ( 0.000 0.000 0.000) 0.000 14.039 ( 0.000 0.000 0.000) 0.000 14.421 ( 0.000 0.000 0.000) 0.000 14.551 ( 0.000 0.000 0.000) 0.000 14.902 ( 0.000 0.000 0.000) 0.000 15.387 ( 0.000 0.000 0.000) 0.000 15.452 ( 0.000 0.000 0.000) 0.000 15.452 ( 0.000 0.000 0.000) 0.000 15.515 ( 0.000 0.000 0.000) 0.000 15.719 ( 0.000 0.000 0.000) 0.000 15.744 ( 0.000 0.000 0.000) 0.000 16.196 ( 0.000 0.000 0.000) 0.000 16.196 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 17.397 0.000 0.000) 17.397 0.381 ( 17.754 0.000 0.000) 17.754 0.573 ( 24.971 0.000 0.000) 24.971 1.014 ( -11.721 0.000 0.000) 11.721 1.044 ( -12.640 0.000 0.000) 12.640 1.132 ( -5.770 0.000 0.000) 5.770 1.193 ( 2.772 0.000 0.000) 2.772 1.274 ( 4.732 0.000 0.000) 4.732 1.364 ( -1.254 0.000 0.000) 1.254 1.374 ( -5.165 0.000 0.000) 5.165 1.386 ( -1.455 0.000 0.000) 1.455 1.422 ( -4.890 0.000 0.000) 4.890 1.449 ( -0.946 0.000 0.000) 0.946 1.569 ( 0.606 0.000 0.000) 0.606 1.576 ( -3.107 0.000 0.000) 3.107 1.578 ( 5.305 0.000 0.000) 5.305 1.596 ( -0.439 0.000 0.000) 0.439 1.759 ( 7.491 0.000 0.000) 7.491 1.818 ( 10.065 0.000 0.000) 10.065 1.840 ( 9.822 0.000 0.000) 9.822 2.098 ( -18.005 0.000 0.000) 18.005 2.120 ( -5.859 0.000 0.000) 5.859 2.150 ( 1.352 0.000 0.000) 1.352 2.177 ( -4.149 0.000 0.000) 4.149 2.217 ( -5.330 0.000 0.000) 5.330 2.308 ( -4.825 0.000 0.000) 4.825 2.456 ( -0.914 0.000 0.000) 0.914 2.459 ( -0.782 0.000 0.000) 0.782 2.522 ( 9.250 0.000 0.000) 9.250 2.660 ( 9.385 0.000 0.000) 9.385 2.772 ( 0.837 0.000 0.000) 0.837 2.827 ( -0.401 0.000 0.000) 0.401 2.942 ( -2.528 0.000 0.000) 2.528 3.087 ( -8.593 0.000 0.000) 8.593 3.310 ( 2.916 0.000 0.000) 2.916 3.318 ( 1.057 0.000 0.000) 1.057 3.336 ( 3.964 0.000 0.000) 3.964 3.356 ( 0.102 0.000 0.000) 0.102 3.380 ( 1.190 0.000 0.000) 1.190 3.409 ( -0.492 0.000 0.000) 0.492 3.414 ( -0.259 0.000 0.000) 0.259 3.435 ( 1.109 0.000 0.000) 1.109 3.438 ( 2.258 0.000 0.000) 2.258 3.476 ( -2.493 0.000 0.000) 2.493 3.535 ( -1.227 0.000 0.000) 1.227 3.536 ( 0.407 0.000 0.000) 0.407 3.611 ( -0.343 0.000 0.000) 0.343 3.636 ( -1.171 0.000 0.000) 1.171 3.848 ( 10.591 0.000 0.000) 10.591 4.176 ( 1.062 0.000 0.000) 1.062 4.244 ( 0.558 0.000 0.000) 0.558 4.246 ( -6.121 0.000 0.000) 6.121 4.261 ( -0.091 0.000 0.000) 0.091 4.287 ( -2.987 0.000 0.000) 2.987 4.412 ( 3.116 0.000 0.000) 3.116 4.571 ( -2.865 0.000 0.000) 2.865 4.880 ( -0.073 0.000 0.000) 0.073 4.880 ( -0.096 0.000 0.000) 0.096 5.809 ( 4.438 0.000 0.000) 4.438 6.028 ( -3.864 0.000 0.000) 3.864 6.321 ( 0.699 0.000 0.000) 0.699 6.367 ( -1.006 0.000 0.000) 1.006 7.203 ( 1.205 0.000 0.000) 1.205 7.207 ( 1.484 0.000 0.000) 1.484 7.276 ( -1.551 0.000 0.000) 1.551 7.280 ( -1.263 0.000 0.000) 1.263 7.965 ( 1.841 0.000 0.000) 1.841 8.052 ( -1.485 0.000 0.000) 1.485 13.602 ( 2.110 0.000 0.000) 2.110 13.681 ( 1.910 0.000 0.000) 1.910 13.756 ( 3.582 0.000 0.000) 3.582 13.920 ( -9.312 0.000 0.000) 9.312 14.025 ( 1.036 0.000 0.000) 1.036 14.430 ( -10.475 0.000 0.000) 10.475 14.598 ( 14.139 0.000 0.000) 14.139 15.006 ( 8.384 0.000 0.000) 8.384 15.300 ( -13.750 0.000 0.000) 13.750 15.341 ( -4.412 0.000 0.000) 4.412 15.537 ( 2.219 0.000 0.000) 2.219 15.683 ( -3.178 0.000 0.000) 3.178 15.810 ( 7.131 0.000 0.000) 7.131 16.130 ( -4.825 0.000 0.000) 4.825 16.305 ( 7.695 0.000 0.000) 7.695 16.533 ( -2.510 0.000 0.000) 2.510 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -15.568 0.000 0.000) 15.568 0.722 ( 15.568 0.000 0.000) 15.568 0.737 ( -15.930 0.000 0.000) 15.930 0.737 ( 15.930 0.000 0.000) 15.930 0.973 ( -11.548 0.000 0.000) 11.548 0.973 ( 11.548 0.000 0.000) 11.548 1.271 ( -4.467 0.000 0.000) 4.467 1.271 ( 4.467 0.000 0.000) 4.467 1.312 ( -3.184 0.000 0.000) 3.184 1.312 ( 3.184 0.000 0.000) 3.184 1.420 ( -1.714 0.000 0.000) 1.714 1.420 ( 1.714 0.000 0.000) 1.714 1.460 ( -8.230 0.000 0.000) 8.230 1.460 ( 8.230 0.000 0.000) 8.230 1.584 ( -0.718 0.000 0.000) 0.718 1.584 ( 0.718 0.000 0.000) 0.718 1.741 ( -12.029 0.000 0.000) 12.029 1.741 ( 12.029 0.000 0.000) 12.029 1.942 ( -6.332 0.000 0.000) 6.332 1.942 ( 6.332 0.000 0.000) 6.332 2.041 ( -8.538 0.000 0.000) 8.538 2.041 ( 8.538 0.000 0.000) 8.538 2.050 ( -6.909 0.000 0.000) 6.909 2.050 ( 6.909 0.000 0.000) 6.909 2.217 ( -3.328 0.000 0.000) 3.328 2.217 ( 3.328 0.000 0.000) 3.328 2.446 ( -0.185 0.000 0.000) 0.185 2.446 ( 0.185 0.000 0.000) 0.185 2.696 ( -6.442 0.000 0.000) 6.442 2.696 ( 6.442 0.000 0.000) 6.442 2.868 ( -5.402 0.000 0.000) 5.402 2.868 ( 5.402 0.000 0.000) 5.402 2.883 ( -8.629 0.000 0.000) 8.629 2.883 ( 8.629 0.000 0.000) 8.629 3.344 ( -1.157 0.000 0.000) 1.157 3.344 ( 1.157 0.000 0.000) 1.157 3.362 ( -1.287 0.000 0.000) 1.287 3.362 ( 1.287 0.000 0.000) 1.287 3.407 ( -0.285 0.000 0.000) 0.285 3.407 ( 0.285 0.000 0.000) 0.285 3.416 ( -1.910 0.000 0.000) 1.910 3.416 ( 1.910 0.000 0.000) 1.910 3.481 ( -0.869 0.000 0.000) 0.869 3.481 ( 0.869 0.000 0.000) 0.869 3.520 ( -1.495 0.000 0.000) 1.495 3.520 ( 1.495 0.000 0.000) 1.495 3.612 ( -0.706 0.000 0.000) 0.706 3.612 ( 0.706 0.000 0.000) 0.706 4.072 ( -10.047 0.000 0.000) 10.047 4.072 ( 10.047 0.000 0.000) 10.047 4.218 ( -2.965 0.000 0.000) 2.965 4.218 ( 2.965 0.000 0.000) 2.965 4.255 ( -0.460 0.000 0.000) 0.460 4.255 ( 0.460 0.000 0.000) 0.460 4.493 ( -4.198 0.000 0.000) 4.198 4.493 ( 4.198 0.000 0.000) 4.198 4.879 ( -0.010 0.000 0.000) 0.010 4.879 ( 0.010 0.000 0.000) 0.010 5.922 ( -5.784 0.000 0.000) 5.784 5.922 ( 5.784 0.000 0.000) 5.784 6.342 ( -1.186 0.000 0.000) 1.186 6.342 ( 1.186 0.000 0.000) 1.186 7.237 ( -1.901 0.000 0.000) 1.901 7.237 ( 1.901 0.000 0.000) 1.901 7.245 ( -1.916 0.000 0.000) 1.916 7.245 ( 1.916 0.000 0.000) 1.916 8.011 ( -2.313 0.000 0.000) 2.313 8.011 ( 2.313 0.000 0.000) 2.313 13.700 ( -4.756 0.000 0.000) 4.756 13.700 ( 4.756 0.000 0.000) 4.756 13.759 ( -0.560 0.000 0.000) 0.560 13.759 ( 0.560 0.000 0.000) 0.560 14.180 ( -11.699 0.000 0.000) 11.699 14.180 ( 11.699 0.000 0.000) 11.699 14.940 ( -17.222 0.000 0.000) 17.222 14.940 ( 17.222 0.000 0.000) 17.222 15.207 ( -7.922 0.000 0.000) 7.922 15.207 ( 7.922 0.000 0.000) 7.922 15.604 ( -3.873 0.000 0.000) 3.873 15.604 ( 3.873 0.000 0.000) 3.873 15.987 ( -8.394 0.000 0.000) 8.394 15.987 ( 8.394 0.000 0.000) 8.394 16.450 ( -5.515 0.000 0.000) 5.515 16.450 ( 5.515 0.000 0.000) 5.515 ======================= Grid point 6 (4/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 6.980 6.980 0.000) 9.871 0.523 ( 11.873 11.873 0.000) 16.790 0.850 ( -12.148 -12.148 0.000) 17.180 0.904 ( 18.674 18.674 0.000) 26.409 1.045 ( -3.969 -3.969 0.000) 5.613 1.070 ( -2.725 -2.725 0.000) 3.854 1.149 ( -3.942 -3.942 0.000) 5.575 1.199 ( -7.819 -7.819 0.000) 11.057 1.293 ( -5.785 -5.785 0.000) 8.181 1.303 ( 2.794 2.794 0.000) 3.951 1.418 ( 2.576 2.576 0.000) 3.643 1.425 ( -3.151 -3.151 0.000) 4.456 1.469 ( 0.403 0.403 0.000) 0.570 1.524 ( -3.418 -3.418 0.000) 4.834 1.573 ( 0.381 0.381 0.000) 0.538 1.593 ( -0.337 -0.337 0.000) 0.477 1.667 ( 5.642 5.642 0.000) 7.978 1.789 ( 3.114 3.114 0.000) 4.404 1.916 ( 8.576 8.576 0.000) 12.128 1.924 ( 6.789 6.789 0.000) 9.602 1.998 ( -7.815 -7.815 0.000) 11.052 2.035 ( -2.215 -2.215 0.000) 3.133 2.105 ( -4.483 -4.483 0.000) 6.340 2.152 ( -4.770 -4.770 0.000) 6.746 2.158 ( -2.127 -2.127 0.000) 3.008 2.382 ( 0.736 0.736 0.000) 1.040 2.435 ( -1.331 -1.331 0.000) 1.882 2.446 ( -1.185 -1.185 0.000) 1.675 2.585 ( -1.035 -1.035 0.000) 1.464 2.652 ( 9.595 9.595 0.000) 13.570 2.803 ( 2.108 2.108 0.000) 2.982 2.910 ( 1.721 1.721 0.000) 2.433 2.922 ( -2.022 -2.022 0.000) 2.860 2.989 ( -8.693 -8.693 0.000) 12.293 3.328 ( 0.847 0.847 0.000) 1.198 3.354 ( 1.986 1.986 0.000) 2.809 3.357 ( 2.763 2.763 0.000) 3.908 3.358 ( 0.040 0.040 0.000) 0.057 3.382 ( 0.721 0.721 0.000) 1.019 3.407 ( -0.291 -0.291 0.000) 0.412 3.408 ( -0.316 -0.316 0.000) 0.447 3.416 ( -0.253 -0.253 0.000) 0.358 3.464 ( -1.685 -1.685 0.000) 2.383 3.480 ( -0.304 -0.304 0.000) 0.430 3.514 ( 2.913 2.913 0.000) 4.120 3.573 ( 1.721 1.721 0.000) 2.434 3.585 ( -0.372 -0.372 0.000) 0.526 3.682 ( -0.069 -0.069 0.000) 0.097 3.921 ( 7.226 7.226 0.000) 10.219 4.165 ( 0.243 0.243 0.000) 0.344 4.214 ( -4.126 -4.126 0.000) 5.836 4.249 ( 0.457 0.457 0.000) 0.646 4.261 ( -0.003 -0.003 0.000) 0.004 4.291 ( -1.225 -1.225 0.000) 1.732 4.371 ( 0.525 0.525 0.000) 0.742 4.556 ( -2.787 -2.787 0.000) 3.942 4.879 ( -0.067 -0.067 0.000) 0.094 4.879 ( -0.075 -0.075 0.000) 0.107 5.838 ( 3.171 3.171 0.000) 4.485 6.008 ( -2.615 -2.615 0.000) 3.698 6.327 ( 0.504 0.504 0.000) 0.713 6.359 ( -0.691 -0.691 0.000) 0.977 7.188 ( -0.054 -0.054 0.000) 0.076 7.239 ( -1.981 -1.981 0.000) 2.802 7.243 ( 1.986 1.986 0.000) 2.809 7.295 ( 0.058 0.058 0.000) 0.081 7.978 ( 1.211 1.211 0.000) 1.713 8.040 ( -1.115 -1.115 0.000) 1.576 13.523 ( -1.593 -1.593 0.000) 2.253 13.671 ( -6.419 -6.419 0.000) 9.077 13.811 ( 5.968 5.968 0.000) 8.440 13.901 ( 3.323 3.323 0.000) 4.700 14.131 ( 3.250 3.250 0.000) 4.596 14.427 ( -5.105 -5.105 0.000) 7.220 14.654 ( 8.129 8.129 0.000) 11.496 15.090 ( 6.800 6.800 0.000) 9.617 15.266 ( -7.020 -7.020 0.000) 9.928 15.418 ( -1.489 -1.489 0.000) 2.106 15.482 ( -5.869 -5.869 0.000) 8.299 15.541 ( 0.720 0.720 0.000) 1.018 15.678 ( -1.457 -1.457 0.000) 2.060 15.960 ( -10.724 -10.724 0.000) 15.166 16.468 ( 8.696 8.696 0.000) 12.298 16.628 ( 2.346 2.346 0.000) 3.317 ======================= Grid point 7 (5/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -14.972 -8.227 0.000) 17.083 0.566 ( 14.972 -8.227 0.000) 17.083 0.798 ( -13.335 6.631 0.000) 14.892 0.798 ( 13.335 6.631 0.000) 14.892 1.071 ( -0.469 -3.048 0.000) 3.084 1.071 ( 0.469 -3.048 0.000) 3.084 1.166 ( -5.930 -7.955 0.000) 9.922 1.166 ( 5.930 -7.955 0.000) 9.922 1.281 ( -11.123 4.600 0.000) 12.037 1.281 ( 11.123 4.600 0.000) 12.037 1.407 ( -6.848 -1.952 0.000) 7.121 1.407 ( 6.848 -1.952 0.000) 7.121 1.459 ( -1.253 1.998 0.000) 2.358 1.459 ( 1.253 1.998 0.000) 2.358 1.583 ( -0.522 -0.040 0.000) 0.524 1.583 ( 0.522 -0.040 0.000) 0.524 1.801 ( -7.973 2.439 0.000) 8.337 1.801 ( 7.973 2.439 0.000) 8.337 1.931 ( -8.607 -4.111 0.000) 9.538 1.931 ( 8.607 -4.111 0.000) 9.538 2.039 ( -2.587 -0.576 0.000) 2.651 2.039 ( 2.587 -0.576 0.000) 2.651 2.071 ( -6.181 2.334 0.000) 6.607 2.071 ( 6.181 2.334 0.000) 6.607 2.215 ( -11.174 5.438 0.000) 12.427 2.215 ( 11.174 5.438 0.000) 12.427 2.424 ( -0.527 -1.801 0.000) 1.876 2.424 ( 0.527 -1.801 0.000) 1.876 2.753 ( -11.370 -9.450 0.000) 14.784 2.753 ( 11.370 -9.450 0.000) 14.784 2.827 ( -3.918 6.322 0.000) 7.437 2.827 ( 3.918 6.322 0.000) 7.437 2.882 ( -0.360 0.997 0.000) 1.060 2.882 ( 0.360 0.997 0.000) 1.060 3.349 ( -0.921 0.348 0.000) 0.984 3.349 ( 0.921 0.348 0.000) 0.984 3.379 ( -0.778 1.338 0.000) 1.548 3.379 ( 0.778 1.338 0.000) 1.548 3.404 ( -0.115 -0.271 0.000) 0.294 3.404 ( 0.115 -0.271 0.000) 0.294 3.417 ( -0.226 -1.654 0.000) 1.670 3.417 ( 0.226 -1.654 0.000) 1.670 3.449 ( -1.593 1.417 0.000) 2.133 3.449 ( 1.593 1.417 0.000) 2.133 3.570 ( -1.422 2.547 0.000) 2.917 3.570 ( 1.422 2.547 0.000) 2.917 3.634 ( -3.274 0.120 0.000) 3.276 3.634 ( 3.274 0.120 0.000) 3.276 4.091 ( -7.522 0.932 0.000) 7.579 4.091 ( 7.522 0.932 0.000) 7.579 4.209 ( -3.965 0.851 0.000) 4.055 4.209 ( 3.965 0.851 0.000) 4.055 4.258 ( -0.325 0.221 0.000) 0.393 4.258 ( 0.325 0.221 0.000) 0.393 4.461 ( -5.539 -3.008 0.000) 6.303 4.461 ( 5.539 -3.008 0.000) 6.303 4.878 ( -0.014 -0.058 0.000) 0.059 4.878 ( 0.014 -0.058 0.000) 0.059 5.926 ( -4.630 0.255 0.000) 4.637 5.926 ( 4.630 0.255 0.000) 4.637 6.342 ( -0.839 -0.034 0.000) 0.840 6.342 ( 0.839 -0.034 0.000) 0.840 7.203 ( -1.328 -1.404 0.000) 1.933 7.203 ( 1.328 -1.404 0.000) 1.933 7.280 ( -1.394 1.474 0.000) 2.028 7.280 ( 1.394 1.474 0.000) 2.028 8.010 ( -1.644 -0.079 0.000) 1.646 8.010 ( 1.644 -0.079 0.000) 1.646 13.552 ( -3.978 -5.954 0.000) 7.161 13.552 ( 3.978 -5.954 0.000) 7.161 13.919 ( -3.574 7.765 0.000) 8.549 13.919 ( 3.574 7.765 0.000) 8.549 14.242 ( -9.319 2.764 0.000) 9.720 14.242 ( 9.319 2.764 0.000) 9.720 14.944 ( -17.221 2.077 0.000) 17.346 14.944 ( 17.221 2.077 0.000) 17.346 15.255 ( -7.102 3.639 0.000) 7.981 15.255 ( 7.102 3.639 0.000) 7.981 15.564 ( -0.412 -5.453 0.000) 5.468 15.564 ( 0.412 -5.453 0.000) 5.468 15.742 ( -9.125 -12.905 0.000) 15.805 15.742 ( 9.125 -12.905 0.000) 15.805 16.604 ( -4.043 7.748 0.000) 8.740 16.604 ( 4.043 7.748 0.000) 8.740 ======================= Grid point 14 (6/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 0.000 0.000 0.000) 0.000 0.489 ( 0.000 0.000 0.000) 0.000 0.947 ( -0.000 -0.000 0.000) 0.000 0.947 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.583 ( -0.000 -0.000 0.000) 0.000 1.583 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.894 ( -0.000 -0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.407 ( -0.000 -0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.467 ( 0.000 0.000 0.000) 0.000 3.602 ( -0.000 -0.000 0.000) 0.000 3.602 ( 0.000 0.000 0.000) 0.000 3.621 ( -0.000 -0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.261 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 5.929 ( 0.000 0.000 0.000) 0.000 5.929 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 7.187 ( 0.000 0.000 0.000) 0.000 7.187 ( 0.000 0.000 0.000) 0.000 7.297 ( 0.000 0.000 0.000) 0.000 7.297 ( 0.000 0.000 0.000) 0.000 8.009 ( 0.000 0.000 0.000) 0.000 8.009 ( 0.000 0.000 0.000) 0.000 13.489 ( 0.000 0.000 0.000) 0.000 13.489 ( 0.000 0.000 0.000) 0.000 14.024 ( 0.000 0.000 0.000) 0.000 14.024 ( 0.000 0.000 0.000) 0.000 14.247 ( 0.000 0.000 0.000) 0.000 14.247 ( 0.000 0.000 0.000) 0.000 15.005 ( 0.000 0.000 0.000) 0.000 15.005 ( 0.000 0.000 0.000) 0.000 15.347 ( 0.000 0.000 0.000) 0.000 15.347 ( 0.000 0.000 0.000) 0.000 15.379 ( -0.000 -0.000 0.000) 0.000 15.379 ( 0.000 0.000 0.000) 0.000 15.641 ( 0.000 0.000 0.000) 0.000 15.641 ( 0.000 0.000 0.000) 0.000 16.686 ( 0.000 0.000 0.000) 0.000 16.686 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 25 (7/42) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 0.000 0.000 16.985) 16.985 0.342 ( 0.000 0.000 16.985) 16.985 0.582 ( 0.000 0.000 28.272) 28.272 1.130 ( 0.000 0.000 -2.204) 2.204 1.130 ( 0.000 0.000 -2.204) 2.204 1.226 ( -0.000 -0.000 0.746) 0.746 1.248 ( 0.000 -0.000 2.918) 2.918 1.248 ( 0.000 0.000 2.918) 2.918 1.293 ( 0.000 0.000 -3.687) 3.687 1.434 ( 0.000 0.000 -2.322) 2.322 1.434 ( 0.000 0.000 -2.322) 2.322 1.466 ( 0.000 0.000 0.522) 0.522 1.485 ( 0.000 0.000 1.367) 1.367 1.525 ( 0.000 0.000 0.824) 0.824 1.546 ( 0.000 0.000 -1.498) 1.498 1.609 ( 0.000 0.000 0.821) 0.821 1.646 ( -0.000 0.000 -0.204) 0.204 1.665 ( 0.000 0.000 2.927) 2.927 1.665 ( 0.000 0.000 2.927) 2.927 1.790 ( -0.000 -0.000 7.134) 7.134 2.118 ( -0.000 0.000 -0.722) 0.722 2.118 ( -0.000 -0.000 -0.722) 0.722 2.280 ( -0.000 -0.000 -0.231) 0.231 2.299 ( 0.000 0.000 7.699) 7.699 2.377 ( 0.000 0.000 0.642) 0.642 2.377 ( 0.000 0.000 0.642) 0.642 2.441 ( -0.000 -0.000 6.692) 6.692 2.531 ( -0.000 0.000 5.040) 5.040 2.531 ( -0.000 -0.000 5.040) 5.040 2.538 ( 0.000 -0.000 4.796) 4.796 2.741 ( -0.000 0.000 -1.156) 1.156 2.866 ( 0.000 0.000 3.071) 3.071 2.866 ( 0.000 0.000 3.071) 3.071 2.936 ( -0.000 0.000 -3.257) 3.257 3.158 ( 0.000 0.000 -3.427) 3.427 3.263 ( 0.000 0.000 -4.378) 4.378 3.271 ( 0.000 -0.000 -0.752) 0.752 3.271 ( -0.000 -0.000 -0.752) 0.752 3.344 ( -0.000 -0.000 -2.590) 2.590 3.344 ( 0.000 0.000 -2.590) 2.590 3.416 ( 0.000 0.000 -2.611) 2.611 3.416 ( 0.000 0.000 -2.611) 2.611 3.441 ( -0.000 0.000 3.164) 3.164 3.588 ( 0.000 -0.000 -1.823) 1.823 3.588 ( 0.000 0.000 -1.823) 1.823 3.609 ( -0.000 -0.000 3.847) 3.847 3.609 ( 0.000 0.000 3.847) 3.847 3.613 ( 0.000 0.000 -2.932) 2.932 3.662 ( 0.000 -0.000 -3.193) 3.193 3.960 ( 0.000 0.000 1.049) 1.049 3.996 ( 0.000 0.000 -15.080) 15.080 4.286 ( 0.000 0.000 -2.779) 2.779 4.286 ( 0.000 -0.000 -2.779) 2.779 4.491 ( 0.000 0.000 8.313) 8.313 4.493 ( 0.000 0.000 -9.296) 9.296 4.679 ( -0.000 -0.000 3.311) 3.311 4.943 ( 0.000 0.000 4.732) 4.732 5.444 ( 0.000 -0.000 0.814) 0.814 5.715 ( 0.000 0.000 -3.951) 3.951 5.715 ( 0.000 0.000 -3.951) 3.951 6.377 ( 0.000 0.000 -0.144) 0.144 6.450 ( 0.000 0.000 13.028) 13.028 7.293 ( -0.000 -0.000 2.920) 2.920 7.293 ( -0.000 -0.000 2.920) 2.920 7.323 ( 0.000 0.000 9.557) 9.557 7.323 ( 0.000 0.000 9.557) 9.557 8.088 ( 0.000 0.000 1.814) 1.814 9.228 ( 0.000 0.000 0.688) 0.688 13.608 ( -0.000 -0.000 0.387) 0.387 13.671 ( 0.000 0.000 1.089) 1.089 13.671 ( 0.000 0.000 1.089) 1.089 14.017 ( 0.000 0.000 -2.183) 2.183 14.017 ( 0.000 0.000 -2.183) 2.183 14.434 ( 0.000 0.000 1.296) 1.296 14.482 ( -0.000 -0.000 -6.903) 6.903 14.865 ( 0.000 0.000 -3.600) 3.600 15.338 ( 0.000 0.000 -5.006) 5.006 15.450 ( 0.000 0.000 -0.254) 0.254 15.450 ( -0.000 0.000 -0.254) 0.254 15.511 ( 0.000 0.000 -0.333) 0.333 15.682 ( 0.000 0.000 -6.148) 6.148 15.717 ( 0.000 0.000 -0.136) 0.136 16.149 ( 0.000 0.000 -4.628) 4.628 16.149 ( 0.000 -0.000 -4.628) 4.628 ======================= Grid point 26 (8/42) ======================= q-point: ( 0.25 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 10.028 0.000 7.144) 12.312 0.505 ( 12.747 0.000 10.816) 16.717 0.861 ( 16.072 0.000 18.992) 24.880 0.969 ( -12.568 0.000 -3.102) 12.945 1.072 ( -10.517 0.000 2.512) 10.813 1.177 ( 1.377 0.000 -0.874) 1.631 1.177 ( -4.631 0.000 3.221) 5.641 1.280 ( 4.805 0.000 0.559) 4.838 1.342 ( 1.974 0.000 -2.306) 3.036 1.369 ( -4.379 0.000 -1.295) 4.567 1.387 ( -4.246 0.000 0.192) 4.250 1.441 ( -1.017 0.000 -0.069) 1.020 1.448 ( -3.716 0.000 1.630) 4.058 1.538 ( -0.720 0.000 -1.537) 1.697 1.591 ( 4.694 0.000 1.307) 4.872 1.605 ( 0.872 0.000 1.120) 1.420 1.605 ( -1.048 0.000 1.521) 1.847 1.768 ( 7.277 0.000 0.963) 7.341 1.822 ( 10.329 0.000 1.041) 10.381 1.874 ( 4.707 0.000 2.985) 5.574 2.069 ( -4.526 0.000 -2.309) 5.081 2.139 ( 1.260 0.000 -0.659) 1.422 2.175 ( -12.413 0.000 7.442) 14.473 2.220 ( -4.855 0.000 0.615) 4.894 2.246 ( -4.436 0.000 6.426) 7.808 2.328 ( -4.341 0.000 2.389) 4.954 2.501 ( 0.998 0.000 4.313) 4.427 2.520 ( -0.682 0.000 5.562) 5.604 2.577 ( 6.467 0.000 5.401) 8.425 2.669 ( 8.247 0.000 1.126) 8.324 2.764 ( 1.837 0.000 -1.078) 2.130 2.843 ( -2.109 0.000 2.048) 2.940 2.910 ( -2.375 0.000 -3.094) 3.900 3.052 ( -7.588 0.000 -3.233) 8.248 3.089 ( 11.604 0.000 -7.304) 13.711 3.272 ( 0.434 0.000 -4.287) 4.309 3.301 ( 1.489 0.000 -3.982) 4.251 3.313 ( 2.397 0.000 -0.469) 2.442 3.360 ( 0.905 0.000 -2.287) 2.460 3.376 ( 2.235 0.000 0.561) 2.305 3.422 ( 1.639 0.000 -2.213) 2.754 3.425 ( 1.404 0.000 -2.559) 2.919 3.460 ( 1.305 0.000 2.377) 2.712 3.534 ( -2.006 0.000 2.879) 3.509 3.580 ( -0.686 0.000 -1.238) 1.416 3.587 ( -1.743 0.000 -0.399) 1.788 3.591 ( -1.592 0.000 2.434) 2.908 3.608 ( -1.123 0.000 -2.530) 2.768 3.795 ( 8.014 0.000 -4.334) 9.111 3.979 ( -1.705 0.000 -14.105) 14.207 3.992 ( 3.211 0.000 -2.653) 4.165 4.234 ( -4.766 0.000 -3.105) 5.688 4.319 ( 2.968 0.000 -3.155) 4.332 4.465 ( -2.454 0.000 -3.028) 3.898 4.489 ( 0.097 0.000 4.209) 4.211 4.614 ( -5.386 0.000 8.377) 9.959 4.946 ( 0.433 0.000 5.243) 5.261 5.103 ( -12.527 0.000 13.695) 18.560 5.754 ( 3.455 0.000 -4.823) 5.933 5.864 ( 2.383 0.000 -10.501) 10.767 6.385 ( 0.820 0.000 1.548) 1.752 6.437 ( -1.124 0.000 10.843) 10.901 7.297 ( 0.388 0.000 3.570) 3.591 7.316 ( -0.127 0.000 10.374) 10.374 7.332 ( 1.753 0.000 2.465) 3.024 7.332 ( 0.796 0.000 10.039) 10.071 8.094 ( 0.888 0.000 4.157) 4.251 8.481 ( -29.694 0.000 31.690) 43.428 13.603 ( 2.217 0.000 0.253) 2.231 13.692 ( 1.826 0.000 1.001) 2.082 13.765 ( 3.538 0.000 0.871) 3.644 13.905 ( -8.734 0.000 -1.412) 8.848 13.995 ( 1.059 0.000 -2.790) 2.984 14.373 ( -9.502 0.000 -5.718) 11.089 14.600 ( 13.491 0.000 0.231) 13.493 14.961 ( 7.824 0.000 -4.375) 8.963 15.267 ( -4.221 0.000 -6.875) 8.068 15.280 ( -14.098 0.000 -1.995) 14.239 15.533 ( 2.160 0.000 -0.363) 2.190 15.669 ( -2.602 0.000 -1.343) 2.928 15.771 ( 7.670 0.000 -3.839) 8.577 16.053 ( 7.684 0.000 -12.461) 14.639 16.143 ( 9.628 0.000 -16.118) 18.774 16.232 ( 5.575 0.000 -6.928) 8.893 ======================= Grid point 27 (9/42) ======================= q-point: (-0.50 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.656 ( -16.007 0.000 -2.708) 16.235 0.656 ( 16.007 0.000 -2.708) 16.235 0.799 ( -13.893 0.000 5.706) 15.019 0.799 ( 13.893 0.000 5.706) 15.019 1.087 ( -5.112 0.000 7.512) 9.087 1.087 ( 5.112 0.000 7.512) 9.087 1.256 ( -5.343 0.000 -0.492) 5.366 1.256 ( 5.343 0.000 -0.492) 5.366 1.337 ( -2.670 0.000 1.241) 2.944 1.337 ( 2.670 0.000 1.241) 2.944 1.398 ( -0.044 0.000 -1.843) 1.844 1.398 ( 0.044 0.000 -1.843) 1.844 1.474 ( -5.462 0.000 1.254) 5.604 1.474 ( 5.462 0.000 1.254) 5.604 1.596 ( -0.107 0.000 1.171) 1.176 1.596 ( 0.107 0.000 1.171) 1.176 1.767 ( -11.218 0.000 2.495) 11.492 1.767 ( 11.218 0.000 2.495) 11.492 1.935 ( -7.534 0.000 -0.452) 7.548 1.935 ( 7.534 0.000 -0.452) 7.548 2.033 ( -8.392 0.000 -0.165) 8.394 2.033 ( 8.392 0.000 -0.165) 8.394 2.132 ( -5.268 0.000 8.118) 9.677 2.132 ( 5.268 0.000 8.118) 9.677 2.229 ( -4.200 0.000 1.664) 4.518 2.229 ( 4.200 0.000 1.664) 4.518 2.507 ( -0.377 0.000 5.562) 5.575 2.507 ( 0.377 0.000 5.562) 5.575 2.724 ( -5.820 0.000 2.926) 6.515 2.724 ( 5.820 0.000 2.926) 6.515 2.842 ( -4.520 0.000 -2.462) 5.147 2.842 ( 4.520 0.000 -2.462) 5.147 2.869 ( -7.921 0.000 -1.273) 8.023 2.869 ( 7.921 0.000 -1.273) 8.023 3.243 ( -3.583 0.000 -5.492) 6.557 3.243 ( 3.583 0.000 -5.492) 6.557 3.329 ( -0.857 0.000 -3.702) 3.800 3.329 ( 0.857 0.000 -3.702) 3.800 3.385 ( -1.093 0.000 0.917) 1.427 3.385 ( 1.093 0.000 0.917) 1.427 3.460 ( -0.176 0.000 -0.924) 0.941 3.460 ( 0.176 0.000 -0.924) 0.941 3.503 ( -2.071 0.000 0.796) 2.219 3.503 ( 2.071 0.000 0.796) 2.219 3.550 ( -0.199 0.000 2.045) 2.054 3.550 ( 0.199 0.000 2.045) 2.054 3.584 ( -0.806 0.000 -2.833) 2.946 3.584 ( 0.806 0.000 -2.833) 2.946 3.922 ( -3.925 0.000 -9.867) 10.619 3.922 ( 3.925 0.000 -9.867) 10.619 4.104 ( -6.886 0.000 -3.740) 7.836 4.104 ( 6.886 0.000 -3.740) 7.836 4.396 ( -3.867 0.000 -3.810) 5.429 4.396 ( 3.867 0.000 -3.810) 5.429 4.517 ( -2.982 0.000 9.063) 9.541 4.517 ( 2.982 0.000 9.063) 9.541 4.972 ( -2.461 0.000 7.533) 7.925 4.972 ( 2.461 0.000 7.533) 7.925 5.836 ( -3.569 0.000 -7.232) 8.065 5.836 ( 3.569 0.000 -7.232) 8.065 6.409 ( -1.362 0.000 5.961) 6.114 6.409 ( 1.362 0.000 5.961) 6.114 7.307 ( -0.511 0.000 6.355) 6.376 7.307 ( 0.511 0.000 6.355) 6.376 7.347 ( -0.322 0.000 8.296) 8.302 7.347 ( 0.322 0.000 8.296) 8.302 8.156 ( -6.332 0.000 13.588) 14.991 8.156 ( 6.332 0.000 13.588) 14.991 13.702 ( -5.443 0.000 0.200) 5.447 13.702 ( 5.443 0.000 0.200) 5.447 13.763 ( -0.488 0.000 0.344) 0.598 13.763 ( 0.488 0.000 0.344) 0.598 14.142 ( -10.925 0.000 -3.772) 11.558 14.142 ( 10.925 0.000 -3.772) 11.558 14.930 ( -16.690 0.000 -1.035) 16.722 14.930 ( 16.690 0.000 -1.035) 16.722 15.143 ( -7.263 0.000 -6.105) 9.488 15.143 ( 7.263 0.000 -6.105) 9.488 15.597 ( -3.652 0.000 -0.595) 3.700 15.597 ( 3.652 0.000 -0.595) 3.700 15.948 ( -8.118 0.000 -3.859) 8.988 15.948 ( 8.118 0.000 -3.859) 8.988 16.301 ( -0.497 0.000 -12.835) 12.844 16.301 ( 0.497 0.000 -12.835) 12.844 ======================= Grid point 31 (10/42) ======================= q-point: ( 0.25 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 4.205 4.205 12.568) 13.904 0.525 ( 10.568 10.568 3.254) 15.296 0.877 ( -10.281 -10.281 2.291) 14.719 1.023 ( -3.214 -3.214 -1.469) 4.777 1.062 ( -3.611 -3.611 0.080) 5.107 1.073 ( 12.504 12.504 12.670) 21.754 1.183 ( -2.871 -2.871 3.761) 5.534 1.228 ( -6.805 -6.805 2.569) 9.961 1.299 ( -5.131 -5.131 0.298) 7.262 1.306 ( 2.684 2.684 0.210) 3.802 1.394 ( 2.223 2.223 -2.315) 3.905 1.440 ( 0.354 0.354 -2.871) 2.914 1.452 ( -3.074 -3.074 1.309) 4.540 1.518 ( -1.247 -1.247 0.438) 1.818 1.599 ( -0.104 -0.104 0.627) 0.644 1.599 ( -0.235 -0.235 1.987) 2.014 1.681 ( 5.577 5.577 1.365) 8.005 1.817 ( 3.331 3.331 2.754) 5.457 1.878 ( 4.642 4.642 -1.633) 6.764 1.947 ( 4.983 4.983 1.455) 7.195 2.050 ( -1.984 -1.984 1.413) 3.142 2.054 ( -2.910 -2.910 2.674) 4.907 2.132 ( -3.417 -3.417 5.195) 7.095 2.158 ( -4.556 -4.556 0.694) 6.481 2.238 ( -1.932 -1.932 7.742) 8.210 2.365 ( -0.083 -0.083 0.110) 0.161 2.500 ( -1.085 -1.085 4.589) 4.839 2.517 ( 0.401 0.401 5.948) 5.975 2.616 ( -0.423 -0.423 3.852) 3.898 2.681 ( 7.944 7.944 3.412) 11.742 2.786 ( 1.849 1.849 -1.757) 3.151 2.892 ( -1.808 -1.808 -2.999) 3.941 2.922 ( 1.390 1.390 1.327) 2.371 2.965 ( -7.692 -7.692 -2.153) 11.090 3.137 ( 5.486 5.486 -9.417) 12.201 3.283 ( 0.760 0.760 -4.112) 4.250 3.292 ( -0.996 -0.996 -6.140) 6.299 3.317 ( 0.018 0.018 -2.353) 2.353 3.362 ( 1.891 1.891 0.412) 2.706 3.418 ( 0.467 0.467 -2.168) 2.266 3.426 ( 2.267 2.267 0.497) 3.244 3.445 ( 1.193 1.193 -0.608) 1.793 3.461 ( 0.593 0.593 0.464) 0.959 3.524 ( -2.637 -2.637 2.639) 4.569 3.545 ( 0.822 0.822 2.617) 2.864 3.557 ( -0.244 -0.244 -2.457) 2.481 3.620 ( 0.184 0.184 1.217) 1.244 3.650 ( -0.364 -0.364 -3.221) 3.262 3.843 ( 4.537 4.537 -5.743) 8.612 3.966 ( -1.235 -1.235 -13.008) 13.125 4.025 ( 3.609 3.609 -3.764) 6.342 4.265 ( -0.900 -0.900 -2.254) 2.588 4.281 ( 0.053 0.053 -5.008) 5.008 4.443 ( -2.574 -2.574 -6.635) 7.568 4.469 ( -0.815 -0.815 10.111) 10.176 4.559 ( -4.297 -4.297 9.482) 11.262 4.950 ( 0.394 0.394 5.652) 5.680 5.026 ( -4.332 -4.332 10.928) 12.529 5.777 ( 2.397 2.397 -5.324) 6.312 5.879 ( -0.231 -0.231 -9.513) 9.519 6.394 ( 0.822 0.822 2.918) 3.141 6.434 ( -0.475 -0.475 9.568) 9.591 7.298 ( 0.161 0.161 1.358) 1.377 7.316 ( -0.367 -0.367 5.690) 5.714 7.334 ( 0.648 0.648 13.480) 13.511 7.346 ( 0.657 0.657 7.798) 7.853 8.096 ( 0.424 0.424 5.497) 5.530 8.287 ( -11.407 -11.407 24.368) 29.224 13.534 ( -1.505 -1.505 1.106) 2.398 13.680 ( -6.458 -6.458 0.896) 9.177 13.816 ( 5.636 5.636 0.506) 7.987 13.884 ( 3.380 3.380 -1.737) 5.086 14.099 ( 3.257 3.257 -3.122) 5.564 14.362 ( -4.321 -4.321 -6.276) 8.759 14.651 ( 7.339 7.339 -0.369) 10.386 15.046 ( 6.773 6.773 -4.333) 10.513 15.179 ( -6.852 -6.852 -7.752) 12.410 15.413 ( -1.527 -1.527 -0.386) 2.193 15.435 ( -4.907 -4.907 -4.645) 8.351 15.537 ( 0.623 0.623 -0.381) 0.960 15.671 ( -1.425 -1.425 -0.610) 2.105 15.922 ( -10.154 -10.154 -3.614) 14.808 16.377 ( 10.410 10.410 -14.889) 20.938 16.389 ( 8.235 8.235 -11.726) 16.526 ======================= Grid point 32 (11/42) ======================= q-point: (-0.50 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -12.202 -4.122 5.452) 13.985 0.629 ( 12.202 -4.122 5.452) 13.985 0.796 ( -13.020 5.202 1.196) 14.071 0.796 ( 13.020 5.202 1.196) 14.071 1.100 ( -1.692 -4.982 2.430) 5.795 1.100 ( 1.692 -4.982 2.430) 5.795 1.167 ( -4.343 -6.548 0.699) 7.889 1.167 ( 4.343 -6.548 0.699) 7.889 1.350 ( -5.985 3.458 3.776) 7.876 1.350 ( 5.985 3.458 3.776) 7.876 1.424 ( -7.430 -0.050 2.702) 7.906 1.424 ( 7.430 -0.050 2.702) 7.906 1.432 ( -1.324 1.332 -2.283) 2.956 1.432 ( 1.324 1.332 -2.283) 2.956 1.596 ( -0.075 -0.028 1.290) 1.293 1.596 ( 0.075 -0.028 1.290) 1.293 1.812 ( -7.179 2.183 1.146) 7.590 1.812 ( 7.179 2.183 1.146) 7.590 1.942 ( -6.771 -2.368 1.210) 7.274 1.942 ( 6.771 -2.368 1.210) 7.274 2.034 ( -3.230 1.207 0.406) 3.472 2.034 ( 3.230 1.207 0.406) 3.472 2.130 ( -3.299 -1.382 4.409) 5.677 2.130 ( 3.299 -1.382 4.409) 5.677 2.246 ( -7.281 5.373 4.035) 9.908 2.246 ( 7.281 5.373 4.035) 9.908 2.496 ( -0.899 -0.673 6.665) 6.759 2.496 ( 0.899 -0.673 6.665) 6.759 2.759 ( -9.956 -7.953 0.802) 12.767 2.759 ( 9.956 -7.953 0.802) 12.767 2.826 ( -0.696 3.814 -0.708) 3.941 2.826 ( 0.696 3.814 -0.708) 3.941 2.866 ( -3.101 3.156 -0.734) 4.485 2.866 ( 3.101 3.156 -0.734) 4.485 3.245 ( -3.418 0.315 -6.761) 7.582 3.245 ( 3.418 0.315 -6.761) 7.582 3.308 ( -0.875 -0.805 -3.589) 3.781 3.308 ( 0.875 -0.805 -3.589) 3.781 3.413 ( -2.326 -1.045 -0.781) 2.667 3.413 ( 2.326 -1.045 -0.781) 2.667 3.449 ( -0.754 0.771 0.252) 1.108 3.449 ( 0.754 0.771 0.252) 1.108 3.484 ( -1.177 0.941 1.327) 2.008 3.484 ( 1.177 0.941 1.327) 2.008 3.573 ( -1.272 1.151 -0.627) 1.826 3.573 ( 1.272 1.151 -0.627) 1.826 3.610 ( -1.036 0.293 -1.200) 1.612 3.610 ( 1.036 0.293 -1.200) 1.612 3.925 ( -2.753 0.435 -9.696) 10.088 3.925 ( 2.753 0.435 -9.696) 10.088 4.146 ( -6.930 4.015 -3.694) 8.820 4.146 ( 6.930 4.015 -3.694) 8.820 4.365 ( -4.476 -2.955 -5.180) 7.456 4.365 ( 4.476 -2.955 -5.180) 7.456 4.482 ( -2.299 -2.626 10.047) 10.636 4.482 ( 2.299 -2.626 10.047) 10.636 4.968 ( -1.514 -0.237 7.180) 7.342 4.968 ( 1.514 -0.237 7.180) 7.342 5.840 ( -3.029 0.240 -7.150) 7.769 5.840 ( 3.029 0.240 -7.150) 7.769 6.416 ( -1.097 0.494 6.289) 6.403 6.416 ( 1.097 0.494 6.289) 6.403 7.305 ( -0.492 -0.218 2.729) 2.781 7.305 ( 0.492 -0.218 2.729) 2.781 7.348 ( -0.443 0.141 12.488) 12.497 7.348 ( 0.443 0.141 12.488) 12.497 8.132 ( -3.708 -1.647 11.504) 12.198 8.132 ( 3.708 -1.647 11.504) 12.198 13.562 ( -3.885 -5.695 1.032) 6.971 13.562 ( 3.885 -5.695 1.032) 6.971 13.911 ( -2.877 7.084 -0.785) 7.686 13.911 ( 2.877 7.084 -0.785) 7.686 14.200 ( -8.321 3.016 -4.057) 9.736 14.200 ( 8.321 3.016 -4.057) 9.736 14.913 ( -15.367 0.099 -3.169) 15.691 14.913 ( 15.367 0.099 -3.169) 15.691 15.206 ( -7.649 4.907 -4.517) 10.148 15.206 ( 7.649 4.907 -4.517) 10.148 15.552 ( -0.560 -6.067 -1.155) 6.201 15.552 ( 0.560 -6.067 -1.155) 6.201 15.719 ( -8.077 -10.977 -2.143) 13.796 15.719 ( 8.077 -10.977 -2.143) 13.796 16.479 ( -0.761 8.797 -11.438) 14.450 16.479 ( 0.761 8.797 -11.438) 14.450 ======================= Grid point 39 (12/42) ======================= q-point: (-0.50 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 0.000 8.242) 8.242 0.581 ( 0.000 0.000 8.242) 8.242 0.953 ( -0.000 -0.000 0.725) 0.725 0.953 ( 0.000 0.000 0.725) 0.725 0.968 ( 0.000 0.000 0.027) 0.027 0.968 ( 0.000 0.000 0.027) 0.027 1.042 ( 0.000 0.000 3.610) 3.610 1.042 ( 0.000 0.000 3.610) 3.610 1.375 ( 0.000 0.000 -0.166) 0.166 1.375 ( 0.000 0.000 -0.166) 0.166 1.451 ( 0.000 0.000 -3.008) 3.008 1.451 ( 0.000 0.000 -3.008) 3.008 1.482 ( 0.000 0.000 6.092) 6.092 1.482 ( 0.000 0.000 6.092) 6.092 1.595 ( -0.000 -0.000 1.246) 1.246 1.595 ( 0.000 0.000 1.246) 1.246 1.830 ( 0.000 0.000 2.000) 2.000 1.830 ( 0.000 0.000 2.000) 2.000 1.915 ( -0.000 -0.000 2.410) 2.410 1.915 ( 0.000 0.000 2.410) 2.410 1.999 ( 0.000 0.000 1.592) 1.592 1.999 ( 0.000 0.000 1.592) 1.592 2.136 ( 0.000 0.000 2.726) 2.726 2.136 ( 0.000 0.000 2.726) 2.726 2.364 ( -0.000 -0.000 0.060) 0.060 2.364 ( 0.000 0.000 0.060) 0.060 2.524 ( -0.000 -0.000 7.857) 7.857 2.524 ( 0.000 0.000 7.857) 7.857 2.583 ( -0.000 -0.000 4.864) 4.864 2.583 ( 0.000 0.000 4.864) 4.864 2.843 ( 0.000 0.000 -2.921) 2.921 2.843 ( 0.000 0.000 -2.921) 2.921 2.940 ( 0.000 0.000 1.147) 1.147 2.940 ( 0.000 0.000 1.147) 1.147 3.257 ( 0.000 0.000 -9.162) 9.162 3.257 ( 0.000 0.000 -9.162) 9.162 3.298 ( 0.000 0.000 -3.250) 3.250 3.298 ( 0.000 0.000 -3.250) 3.250 3.383 ( 0.000 0.000 -1.735) 1.735 3.383 ( 0.000 0.000 -1.735) 1.735 3.455 ( 0.000 0.000 1.277) 1.277 3.455 ( 0.000 0.000 1.277) 1.277 3.532 ( 0.000 0.000 2.699) 2.699 3.532 ( 0.000 0.000 2.699) 2.699 3.580 ( -0.000 -0.000 -4.010) 4.010 3.580 ( -0.000 -0.000 -4.010) 4.010 3.593 ( -0.000 -0.000 0.398) 0.398 3.593 ( 0.000 0.000 0.398) 0.398 3.933 ( 0.000 0.000 -9.122) 9.122 3.933 ( 0.000 0.000 -9.122) 9.122 4.237 ( -0.000 -0.000 -1.573) 1.573 4.237 ( 0.000 0.000 -1.573) 1.573 4.290 ( 0.000 0.000 -9.296) 9.296 4.290 ( 0.000 0.000 -9.296) 9.296 4.448 ( 0.000 0.000 11.252) 11.252 4.448 ( 0.000 0.000 11.252) 11.252 4.965 ( 0.000 0.000 6.945) 6.945 4.965 ( 0.000 0.000 6.945) 6.945 5.842 ( 0.000 0.000 -7.100) 7.100 5.842 ( 0.000 0.000 -7.100) 7.100 6.422 ( 0.000 0.000 6.615) 6.615 6.422 ( 0.000 0.000 6.615) 6.615 7.302 ( 0.000 0.000 0.491) 0.491 7.302 ( 0.000 0.000 0.491) 0.491 7.351 ( 0.000 0.000 15.258) 15.258 7.351 ( 0.000 0.000 15.258) 15.258 8.111 ( 0.000 0.000 9.557) 9.557 8.111 ( 0.000 0.000 9.557) 9.557 13.502 ( 0.000 0.000 1.285) 1.285 13.502 ( 0.000 0.000 1.285) 1.285 14.004 ( 0.000 0.000 -2.115) 2.115 14.004 ( 0.000 0.000 -2.115) 2.115 14.218 ( 0.000 0.000 -2.908) 2.908 14.218 ( 0.000 0.000 -2.908) 2.908 14.933 ( 0.000 0.000 -6.546) 6.546 14.933 ( 0.000 0.000 -6.546) 6.546 15.339 ( 0.000 0.000 -4.049) 4.049 15.339 ( 0.000 0.000 -4.049) 4.049 15.354 ( -0.000 -0.000 0.664) 0.664 15.354 ( 0.000 0.000 0.664) 0.664 15.634 ( 0.000 0.000 -0.569) 0.569 15.634 ( 0.000 0.000 -0.569) 0.569 16.573 ( 0.000 0.000 -10.694) 10.694 16.573 ( 0.000 0.000 -10.694) 10.694 ======================= Grid point 50 (13/42) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.000 0.000 14.402) 14.402 0.652 ( 0.000 0.000 14.402) 14.402 1.080 ( -0.000 0.000 22.248) 22.248 1.099 ( -0.000 -0.000 -0.561) 0.561 1.099 ( -0.000 0.000 -0.561) 0.561 1.191 ( 0.000 0.000 -6.606) 6.606 1.246 ( -0.000 0.000 1.218) 1.218 1.287 ( 0.000 0.000 -0.913) 0.913 1.287 ( -0.000 0.000 -0.913) 0.913 1.399 ( -0.000 -0.000 0.498) 0.498 1.399 ( -0.000 0.000 0.498) 0.498 1.476 ( 0.000 0.000 0.409) 0.409 1.508 ( 0.000 0.000 -2.270) 2.270 1.524 ( 0.000 0.000 2.586) 2.586 1.551 ( 0.000 -0.000 1.854) 1.854 1.634 ( 0.000 0.000 -1.422) 1.422 1.634 ( 0.000 0.000 1.772) 1.772 1.745 ( 0.000 0.000 5.282) 5.282 1.745 ( 0.000 0.000 5.282) 5.282 1.923 ( 0.000 0.000 5.739) 5.739 2.111 ( 0.000 0.000 0.299) 0.299 2.111 ( 0.000 0.000 0.299) 0.299 2.275 ( 0.000 0.000 -0.249) 0.249 2.404 ( 0.000 0.000 1.887) 1.887 2.404 ( 0.000 0.000 1.887) 1.887 2.484 ( 0.000 0.000 9.279) 9.279 2.615 ( 0.000 -0.000 10.546) 10.546 2.626 ( 0.000 0.000 4.091) 4.091 2.626 ( 0.000 0.000 4.091) 4.091 2.671 ( 0.000 0.000 7.658) 7.658 2.710 ( -0.000 0.000 -1.945) 1.945 2.848 ( 0.000 0.000 -5.437) 5.437 2.945 ( 0.000 0.000 4.434) 4.434 2.945 ( -0.000 -0.000 4.434) 4.434 3.087 ( 0.000 -0.000 -2.515) 2.515 3.215 ( -0.000 0.000 0.112) 0.112 3.225 ( 0.000 0.000 -2.835) 2.835 3.225 ( 0.000 0.000 -2.835) 2.835 3.334 ( -0.000 0.000 -5.095) 5.095 3.334 ( 0.000 0.000 -5.095) 5.095 3.355 ( -0.000 0.000 1.998) 1.998 3.355 ( 0.000 0.000 1.998) 1.998 3.490 ( -0.000 0.000 2.458) 2.458 3.530 ( 0.000 0.000 -5.416) 5.416 3.531 ( 0.000 0.000 -2.703) 2.703 3.531 ( 0.000 0.000 -2.703) 2.703 3.586 ( 0.000 0.000 -4.203) 4.203 3.686 ( -0.000 0.000 3.090) 3.090 3.686 ( 0.000 0.000 3.090) 3.090 3.697 ( 0.000 0.000 -15.119) 15.119 3.985 ( -0.000 -0.000 1.442) 1.442 4.223 ( 0.000 0.000 -3.289) 3.289 4.223 ( 0.000 0.000 -3.289) 3.289 4.287 ( 0.000 0.000 -11.125) 11.125 4.609 ( 0.000 0.000 3.798) 3.798 4.763 ( 0.000 0.000 4.975) 4.975 5.037 ( -0.000 -0.000 4.715) 4.715 5.465 ( -0.000 0.000 1.146) 1.146 5.628 ( -0.000 -0.000 -4.498) 4.498 5.628 ( 0.000 0.000 -4.498) 4.498 6.373 ( -0.000 0.000 -0.248) 0.248 6.773 ( 0.000 0.000 18.768) 18.768 7.314 ( 0.000 0.000 0.869) 0.869 7.314 ( 0.000 0.000 0.869) 0.869 7.602 ( 0.000 0.000 16.100) 16.100 7.602 ( 0.000 0.000 16.100) 16.100 8.129 ( -0.000 -0.000 2.112) 2.112 9.246 ( 0.000 0.000 1.140) 1.140 13.619 ( 0.000 0.000 0.695) 0.695 13.699 ( 0.000 0.000 1.527) 1.527 13.699 ( -0.000 -0.000 1.527) 1.527 13.960 ( 0.000 0.000 -3.374) 3.374 13.960 ( 0.000 0.000 -3.374) 3.374 14.299 ( 0.000 0.000 -11.276) 11.276 14.469 ( 0.000 0.000 2.265) 2.265 14.775 ( 0.000 0.000 -5.134) 5.134 15.199 ( 0.000 0.000 -8.890) 8.890 15.444 ( 0.000 -0.000 -0.338) 0.338 15.444 ( 0.000 0.000 -0.338) 0.338 15.504 ( -0.000 -0.000 -0.355) 0.355 15.517 ( 0.000 0.000 -10.248) 10.248 15.716 ( -0.000 0.000 0.067) 0.067 16.029 ( 0.000 0.000 -7.253) 7.253 16.029 ( 0.000 0.000 -7.253) 7.253 ======================= Grid point 51 (14/42) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -1.588 0.000 14.466) 14.553 0.738 ( 7.601 0.000 12.034) 14.234 0.928 ( -11.858 0.000 -0.659) 11.876 1.107 ( 0.160 0.000 1.483) 1.492 1.169 ( -4.514 0.000 5.271) 6.939 1.209 ( -0.857 0.000 -1.874) 2.061 1.219 ( 3.102 0.000 10.096) 10.562 1.298 ( 4.580 0.000 1.736) 4.898 1.302 ( 1.685 0.000 -1.677) 2.377 1.332 ( -4.366 0.000 -0.627) 4.411 1.345 ( -2.174 0.000 -3.348) 3.992 1.461 ( -3.612 0.000 -0.701) 3.679 1.481 ( -1.963 0.000 3.584) 4.087 1.524 ( 1.373 0.000 0.310) 1.407 1.613 ( 1.247 0.000 1.071) 1.644 1.627 ( -0.112 0.000 0.522) 0.534 1.659 ( 6.250 0.000 4.212) 7.537 1.804 ( 5.026 0.000 3.054) 5.881 1.868 ( 8.448 0.000 3.615) 9.189 1.940 ( -0.209 0.000 3.589) 3.595 2.060 ( -4.224 0.000 1.123) 4.370 2.139 ( 1.761 0.000 0.831) 1.947 2.225 ( -3.931 0.000 0.698) 3.993 2.345 ( -4.518 0.000 3.048) 5.450 2.358 ( -2.646 0.000 8.551) 8.951 2.446 ( -3.645 0.000 8.552) 9.296 2.605 ( 0.600 0.000 4.974) 5.010 2.615 ( -0.276 0.000 2.252) 2.269 2.705 ( 4.740 0.000 7.245) 8.658 2.728 ( 2.180 0.000 -1.607) 2.708 2.735 ( 4.244 0.000 5.822) 7.205 2.828 ( -1.768 0.000 -4.977) 5.282 2.908 ( -3.125 0.000 4.251) 5.276 3.000 ( -6.076 0.000 -0.420) 6.090 3.043 ( 7.207 0.000 0.795) 7.251 3.209 ( -0.538 0.000 -2.379) 2.439 3.233 ( 1.105 0.000 -2.010) 2.293 3.253 ( 1.035 0.000 -4.146) 4.273 3.338 ( 0.933 0.000 -4.433) 4.530 3.350 ( 1.930 0.000 -4.789) 5.163 3.382 ( 2.208 0.000 2.696) 3.484 3.416 ( 3.958 0.000 2.326) 4.591 3.493 ( -1.458 0.000 -5.066) 5.271 3.503 ( 0.889 0.000 1.560) 1.796 3.514 ( -1.442 0.000 -3.269) 3.573 3.530 ( -0.663 0.000 -4.488) 4.537 3.594 ( -4.932 0.000 -6.746) 8.356 3.621 ( -2.836 0.000 2.057) 3.504 3.709 ( 5.936 0.000 -3.701) 6.996 3.767 ( 2.956 0.000 -4.161) 5.104 3.984 ( 0.202 0.000 0.730) 0.757 4.155 ( -5.352 0.000 -4.980) 7.311 4.245 ( 1.844 0.000 -3.964) 4.372 4.300 ( 0.196 0.000 -8.481) 8.484 4.622 ( 1.401 0.000 4.875) 5.072 4.740 ( -2.287 0.000 5.538) 5.991 5.052 ( 1.559 0.000 5.258) 5.484 5.286 ( -10.729 0.000 6.098) 12.341 5.650 ( 1.916 0.000 -5.306) 5.642 5.692 ( 1.987 0.000 -7.133) 7.404 6.414 ( 3.924 0.000 1.246) 4.117 6.687 ( -6.932 0.000 13.202) 14.912 7.369 ( 4.546 0.000 1.588) 4.815 7.379 ( 5.067 0.000 5.773) 7.681 7.569 ( -2.973 0.000 11.984) 12.347 7.575 ( -2.555 0.000 15.026) 15.241 8.207 ( 7.504 0.000 7.104) 10.333 8.904 ( -24.485 0.000 13.378) 27.902 13.615 ( 1.867 0.000 0.942) 2.091 13.717 ( 1.719 0.000 1.464) 2.258 13.787 ( 4.020 0.000 1.211) 4.198 13.869 ( -7.289 0.000 -2.201) 7.614 13.925 ( -0.413 0.000 -4.135) 4.156 14.219 ( -7.059 0.000 -9.516) 11.849 14.607 ( 11.658 0.000 0.527) 11.670 14.852 ( 6.263 0.000 -6.350) 8.919 15.110 ( -4.955 0.000 -8.578) 9.907 15.223 ( -14.112 0.000 -3.904) 14.642 15.524 ( 2.002 0.000 -0.513) 2.067 15.626 ( 1.653 0.000 -3.354) 3.740 15.673 ( 8.620 0.000 -5.659) 10.311 15.802 ( 13.349 0.000 -7.403) 15.264 15.984 ( -4.015 0.000 -7.149) 8.199 16.065 ( 1.932 0.000 -9.378) 9.575 ======================= Grid point 52 (15/42) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -9.819 0.000 5.334) 11.175 0.682 ( 9.819 0.000 5.334) 11.175 0.938 ( -10.526 0.000 7.831) 13.120 0.938 ( 10.526 0.000 7.831) 13.120 1.188 ( -1.880 0.000 1.986) 2.735 1.188 ( 1.880 0.000 1.986) 2.735 1.252 ( -1.374 0.000 -0.694) 1.539 1.252 ( 1.374 0.000 -0.694) 1.539 1.332 ( -0.106 0.000 -0.683) 0.691 1.332 ( 0.106 0.000 -0.683) 0.691 1.375 ( -3.242 0.000 -0.275) 3.254 1.375 ( 3.242 0.000 -0.275) 3.254 1.514 ( -2.454 0.000 2.790) 3.715 1.514 ( 2.454 0.000 2.790) 3.715 1.624 ( -0.389 0.000 1.499) 1.548 1.624 ( 0.389 0.000 1.499) 1.548 1.826 ( -7.374 0.000 3.193) 8.036 1.826 ( 7.374 0.000 3.193) 8.036 1.948 ( -5.057 0.000 2.318) 5.563 1.948 ( 5.057 0.000 2.318) 5.563 2.052 ( -7.848 0.000 2.056) 8.113 2.052 ( 7.848 0.000 2.056) 8.113 2.246 ( -4.369 0.000 2.722) 5.148 2.246 ( 4.369 0.000 2.722) 5.148 2.364 ( -3.160 0.000 10.928) 11.376 2.364 ( 3.160 0.000 10.928) 11.376 2.612 ( -0.138 0.000 3.048) 3.051 2.612 ( 0.138 0.000 3.048) 3.051 2.775 ( -2.116 0.000 -2.570) 3.329 2.775 ( 2.116 0.000 -2.570) 3.329 2.812 ( -3.039 0.000 4.024) 5.043 2.812 ( 3.039 0.000 4.024) 5.043 2.866 ( -5.112 0.000 2.914) 5.884 2.866 ( 5.112 0.000 2.914) 5.884 3.170 ( -3.767 0.000 -2.002) 4.266 3.170 ( 3.767 0.000 -2.002) 4.266 3.255 ( -0.575 0.000 -4.075) 4.116 3.255 ( 0.575 0.000 -4.075) 4.116 3.384 ( -1.698 0.000 -2.503) 3.025 3.384 ( 1.698 0.000 -2.503) 3.025 3.432 ( -2.957 0.000 0.958) 3.108 3.432 ( 2.957 0.000 0.958) 3.108 3.483 ( -1.926 0.000 -6.283) 6.571 3.483 ( 1.926 0.000 -6.283) 6.571 3.510 ( -1.281 0.000 -4.278) 4.466 3.510 ( 1.281 0.000 -4.278) 4.466 3.552 ( -2.137 0.000 1.611) 2.676 3.552 ( 2.137 0.000 1.611) 2.676 3.800 ( -0.809 0.000 -2.974) 3.082 3.800 ( 0.809 0.000 -2.974) 3.082 4.033 ( -5.102 0.000 -3.258) 6.054 4.033 ( 5.102 0.000 -3.258) 6.054 4.285 ( -1.532 0.000 -6.016) 6.208 4.285 ( 1.532 0.000 -6.016) 6.208 4.674 ( -3.400 0.000 6.160) 7.036 4.674 ( 3.400 0.000 6.160) 7.036 5.117 ( -5.140 0.000 6.689) 8.436 5.117 ( 5.140 0.000 6.689) 8.436 5.692 ( -1.533 0.000 -6.896) 7.064 5.692 ( 1.533 0.000 -6.896) 7.064 6.532 ( -7.027 0.000 5.845) 9.141 6.532 ( 7.027 0.000 5.845) 9.141 7.462 ( -1.532 0.000 6.982) 7.148 7.462 ( 1.532 0.000 6.982) 7.148 7.510 ( -1.318 0.000 10.028) 10.114 7.510 ( 1.318 0.000 10.028) 10.114 8.456 ( -16.606 0.000 15.081) 22.432 8.456 ( 16.606 0.000 15.081) 22.432 13.706 ( -6.242 0.000 0.234) 6.247 13.706 ( 6.242 0.000 0.234) 6.247 13.774 ( -2.497 0.000 0.779) 2.615 13.774 ( 2.497 0.000 0.779) 2.615 14.041 ( -8.844 0.000 -6.316) 10.868 14.041 ( 8.844 0.000 -6.316) 10.868 14.901 ( -14.941 0.000 -1.952) 15.068 14.901 ( 14.941 0.000 -1.952) 15.068 14.995 ( -5.844 0.000 -8.285) 10.139 14.995 ( 5.844 0.000 -8.285) 10.139 15.583 ( -3.206 0.000 -0.903) 3.331 15.583 ( 3.206 0.000 -0.903) 3.331 15.848 ( -7.466 0.000 -6.024) 9.593 15.848 ( 7.466 0.000 -6.024) 9.593 16.041 ( -5.471 0.000 -12.347) 13.505 16.041 ( 5.471 0.000 -12.347) 13.505 ======================= Grid point 56 (16/42) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 4.267 4.267 10.707) 12.290 0.693 ( 1.904 1.904 12.400) 12.689 0.913 ( -5.726 -5.726 1.085) 8.171 1.011 ( -2.202 -2.202 0.734) 3.200 1.094 ( -5.277 -5.277 2.906) 8.009 1.240 ( -2.255 -2.255 1.129) 3.384 1.263 ( -2.677 -2.677 3.925) 5.453 1.271 ( -1.618 -1.618 -0.049) 2.289 1.311 ( 1.734 1.734 0.700) 2.550 1.345 ( -0.409 -0.409 -2.414) 2.482 1.370 ( -0.778 -0.778 -2.653) 2.872 1.375 ( 5.547 5.547 9.328) 12.189 1.448 ( -2.510 -2.510 -0.740) 3.626 1.549 ( 0.676 0.676 1.785) 2.025 1.617 ( 0.350 0.350 1.201) 1.299 1.637 ( 0.279 0.279 1.670) 1.716 1.722 ( 5.276 5.276 2.937) 8.019 1.874 ( 2.704 2.704 1.250) 4.023 1.888 ( 3.679 3.679 4.261) 6.725 1.984 ( 2.358 2.358 2.259) 4.028 2.085 ( -1.109 -1.109 2.155) 2.666 2.095 ( 0.197 0.197 2.569) 2.584 2.179 ( -3.863 -3.863 1.383) 5.635 2.272 ( -3.837 -3.837 6.381) 8.376 2.392 ( -0.134 -0.134 2.304) 2.312 2.410 ( -2.807 -2.807 7.679) 8.644 2.601 ( 0.928 0.928 5.666) 5.816 2.630 ( 1.762 1.762 5.092) 5.669 2.732 ( 1.456 1.456 -2.240) 3.043 2.748 ( 1.181 1.181 7.938) 8.112 2.790 ( 4.701 4.701 5.976) 8.940 2.812 ( -1.488 -1.488 -4.704) 5.154 2.934 ( -5.100 -5.100 0.841) 7.262 2.964 ( 0.539 0.539 2.857) 2.957 3.046 ( 2.880 2.880 -0.901) 4.172 3.190 ( -1.571 -1.571 -4.088) 4.653 3.221 ( 0.690 0.690 -2.138) 2.350 3.267 ( 0.024 0.024 -3.014) 3.015 3.337 ( -0.059 -0.059 -4.237) 4.237 3.371 ( 1.725 1.725 -3.267) 4.077 3.388 ( 1.615 1.615 -0.044) 2.284 3.444 ( -0.422 -0.422 0.473) 0.761 3.474 ( -2.318 -2.318 -4.991) 5.971 3.482 ( 1.977 1.977 0.052) 2.796 3.524 ( -3.462 -3.462 -5.350) 7.252 3.551 ( 2.899 2.899 -1.399) 4.331 3.574 ( 0.485 0.485 -2.784) 2.867 3.654 ( 0.098 0.098 2.649) 2.653 3.749 ( 3.268 3.268 -3.391) 5.732 3.764 ( 0.852 0.852 -6.368) 6.481 3.988 ( 0.965 0.965 -0.559) 1.474 4.160 ( -1.944 -1.944 -7.133) 7.644 4.209 ( -0.567 -0.567 -3.226) 3.324 4.292 ( -1.137 -1.137 -7.204) 7.382 4.623 ( 0.377 0.377 5.667) 5.692 4.712 ( -2.560 -2.560 6.195) 7.175 5.063 ( 1.159 1.159 5.596) 5.832 5.205 ( -5.748 -5.748 7.046) 10.757 5.664 ( 1.361 1.361 -5.708) 6.023 5.708 ( 0.470 0.470 -7.582) 7.611 6.449 ( 3.300 3.300 2.477) 5.283 6.647 ( -3.844 -3.844 10.990) 12.261 7.314 ( -0.010 -0.010 0.758) 0.758 7.460 ( -5.196 -5.196 7.647) 10.605 7.512 ( 6.774 6.774 9.492) 13.486 7.653 ( 1.903 1.903 17.603) 17.808 8.238 ( 3.691 3.691 8.451) 9.933 8.700 ( -15.598 -15.598 16.254) 27.401 13.565 ( -1.236 -1.236 1.945) 2.615 13.703 ( -6.544 -6.544 1.282) 9.343 13.829 ( 4.763 4.763 0.744) 6.776 13.838 ( 3.454 3.454 -2.775) 5.618 14.016 ( 2.705 2.705 -5.171) 6.433 14.204 ( -2.739 -2.739 -9.212) 9.993 14.640 ( 5.108 5.108 -0.768) 7.264 14.937 ( 6.761 6.761 -6.209) 11.400 15.014 ( -6.612 -6.612 -8.384) 12.559 15.308 ( -3.864 -3.864 -8.076) 9.751 15.409 ( -1.256 -1.256 0.063) 1.777 15.528 ( 0.341 0.341 -0.575) 0.750 15.659 ( -1.239 -1.239 -0.546) 1.835 15.833 ( -8.449 -8.449 -5.100) 12.992 16.060 ( 12.441 12.441 -13.631) 22.257 16.186 ( 5.195 5.195 -11.367) 13.534 ======================= Grid point 57 (17/42) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( -7.001 3.895 6.025) 10.025 0.742 ( 7.001 3.895 6.025) 10.025 0.878 ( -9.608 -1.717 6.599) 11.782 0.878 ( 9.608 -1.717 6.599) 11.782 1.133 ( -6.277 -5.965 0.307) 8.665 1.133 ( 6.277 -5.965 0.307) 8.665 1.217 ( -1.231 -3.586 4.653) 6.003 1.217 ( 1.231 -3.586 4.653) 6.003 1.353 ( -1.444 1.045 -3.800) 4.197 1.353 ( 1.444 1.045 -3.800) 4.197 1.376 ( -2.802 -0.171 -0.717) 2.897 1.376 ( 2.802 -0.171 -0.717) 2.897 1.524 ( -4.140 3.405 4.731) 7.150 1.524 ( 4.140 3.405 4.731) 7.150 1.630 ( -0.790 0.215 1.987) 2.149 1.630 ( 0.790 0.215 1.987) 2.149 1.846 ( -5.386 1.513 2.292) 6.046 1.846 ( 5.386 1.513 2.292) 6.046 1.981 ( -2.890 0.823 2.851) 4.142 1.981 ( 2.890 0.823 2.851) 4.142 2.060 ( -3.638 1.141 2.134) 4.369 2.060 ( 3.638 1.141 2.134) 4.369 2.200 ( -4.141 -3.285 2.770) 5.968 2.200 ( 4.141 -3.285 2.770) 5.968 2.371 ( -0.150 1.108 6.785) 6.876 2.371 ( 0.150 1.108 6.785) 6.876 2.640 ( -1.390 2.142 5.898) 6.427 2.640 ( 1.390 2.142 5.898) 6.427 2.770 ( -2.044 -0.267 -3.171) 3.782 2.770 ( 2.044 -0.267 -3.171) 3.782 2.811 ( -5.049 -3.212 5.130) 7.882 2.811 ( 5.049 -3.212 5.130) 7.882 2.898 ( -4.919 4.884 3.409) 7.725 2.898 ( 4.919 4.884 3.409) 7.725 3.142 ( -3.633 -1.906 -3.497) 5.391 3.142 ( 3.633 -1.906 -3.497) 5.391 3.250 ( -1.468 -0.372 -2.492) 2.916 3.250 ( 1.468 -0.372 -2.492) 2.916 3.372 ( -3.073 -2.389 -3.688) 5.362 3.372 ( 3.073 -2.389 -3.688) 5.362 3.416 ( -1.689 -0.434 -2.213) 2.818 3.416 ( 1.689 -0.434 -2.213) 2.818 3.461 ( -2.247 0.745 -4.535) 5.115 3.461 ( 2.247 0.745 -4.535) 5.115 3.544 ( -2.585 1.674 -0.146) 3.083 3.544 ( 2.585 1.674 -0.146) 3.083 3.614 ( -2.753 3.386 0.370) 4.379 3.614 ( 2.753 3.386 0.370) 4.379 3.791 ( -0.324 -0.677 -3.822) 3.895 3.791 ( 0.324 -0.677 -3.822) 3.895 4.057 ( -5.461 2.338 -4.953) 7.734 4.057 ( 5.461 2.338 -4.953) 7.734 4.250 ( -2.607 -3.066 -5.540) 6.848 4.250 ( 2.607 -3.066 -5.540) 6.848 4.652 ( -2.499 -1.660 6.686) 7.328 4.652 ( 2.499 -1.660 6.686) 7.328 5.107 ( -3.247 -0.617 6.548) 7.334 5.107 ( 3.247 -0.617 6.548) 7.334 5.697 ( -1.405 0.312 -6.922) 7.070 5.697 ( 1.405 0.312 -6.922) 7.070 6.544 ( -5.273 0.857 6.158) 8.152 6.544 ( 5.273 0.857 6.158) 8.152 7.361 ( -3.922 -4.308 2.882) 6.499 7.361 ( 3.922 -4.308 2.882) 6.499 7.631 ( -3.866 6.013 15.212) 16.808 7.631 ( 3.866 6.013 15.212) 16.808 8.395 ( -11.590 -4.596 13.830) 18.620 8.395 ( 11.590 -4.596 13.830) 18.620 13.591 ( -3.563 -4.957 1.800) 6.364 13.591 ( 3.563 -4.957 1.800) 6.364 13.887 ( -1.638 4.890 -1.714) 5.435 13.887 ( 1.638 4.890 -1.714) 5.435 14.095 ( -6.126 3.779 -6.348) 9.597 14.095 ( 6.126 3.779 -6.348) 9.597 14.827 ( -10.736 -3.548 -5.216) 12.452 14.827 ( 10.736 -3.548 -5.216) 12.452 15.102 ( -9.009 7.007 -5.777) 12.792 15.102 ( 9.009 7.007 -5.777) 12.792 15.521 ( -2.834 -7.278 -1.965) 8.054 15.521 ( 2.834 -7.278 -1.965) 8.054 15.675 ( -4.893 -6.368 -1.973) 8.269 15.675 ( 4.893 -6.368 -1.973) 8.269 16.221 ( -2.624 8.652 -13.702) 16.416 16.221 ( 2.624 8.652 -13.702) 16.416 ======================= Grid point 64 (18/42) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( 0.000 0.000 9.029) 9.029 0.760 ( 0.000 0.000 9.029) 9.029 0.970 ( 0.000 0.000 0.251) 0.251 0.970 ( 0.000 0.000 0.251) 0.251 0.986 ( -0.000 -0.000 2.928) 2.928 0.986 ( 0.000 0.000 2.928) 2.928 1.152 ( 0.000 0.000 7.585) 7.585 1.152 ( 0.000 0.000 7.585) 7.585 1.368 ( -0.000 -0.000 -5.181) 5.181 1.368 ( 0.000 0.000 -5.181) 5.181 1.369 ( 0.000 0.000 -0.420) 0.420 1.369 ( 0.000 0.000 -0.420) 0.420 1.591 ( 0.000 0.000 4.180) 4.180 1.591 ( 0.000 0.000 4.180) 4.180 1.628 ( -0.000 -0.000 1.945) 1.945 1.628 ( 0.000 0.000 1.945) 1.945 1.869 ( 0.000 0.000 2.214) 2.214 1.869 ( 0.000 0.000 2.214) 2.214 1.992 ( -0.000 -0.000 5.156) 5.156 1.992 ( 0.000 0.000 5.156) 5.156 2.042 ( -0.000 -0.000 2.725) 2.725 2.042 ( 0.000 0.000 2.725) 2.725 2.175 ( 0.000 0.000 0.668) 0.668 2.175 ( 0.000 0.000 0.668) 0.668 2.394 ( 0.000 0.000 2.722) 2.722 2.394 ( 0.000 0.000 2.722) 2.722 2.678 ( 0.000 0.000 6.119) 6.119 2.678 ( 0.000 0.000 6.119) 6.119 2.746 ( -0.000 -0.000 10.928) 10.928 2.746 ( 0.000 0.000 10.928) 10.928 2.768 ( 0.000 0.000 -3.513) 3.513 2.768 ( 0.000 0.000 -3.513) 3.513 2.972 ( 0.000 0.000 2.081) 2.081 2.972 ( 0.000 0.000 2.081) 2.081 3.116 ( 0.000 0.000 -4.558) 4.558 3.116 ( 0.000 0.000 -4.558) 4.558 3.244 ( 0.000 0.000 -2.153) 2.153 3.244 ( 0.000 0.000 -2.153) 2.153 3.332 ( 0.000 0.000 -3.499) 3.499 3.332 ( 0.000 0.000 -3.499) 3.499 3.418 ( 0.000 0.000 -3.265) 3.265 3.418 ( -0.000 -0.000 -3.265) 3.265 3.475 ( 0.000 0.000 -6.250) 6.250 3.475 ( 0.000 0.000 -6.250) 6.250 3.568 ( 0.000 0.000 1.496) 1.496 3.568 ( 0.000 0.000 1.496) 1.496 3.647 ( -0.000 -0.000 4.041) 4.041 3.647 ( 0.000 0.000 4.041) 4.041 3.783 ( 0.000 0.000 -6.303) 6.303 3.783 ( 0.000 0.000 -6.303) 6.303 4.106 ( -0.000 -0.000 -8.782) 8.782 4.106 ( 0.000 0.000 -8.782) 8.782 4.193 ( 0.000 0.000 -2.964) 2.964 4.193 ( 0.000 0.000 -2.964) 2.964 4.629 ( 0.000 0.000 7.132) 7.132 4.629 ( 0.000 0.000 7.132) 7.132 5.100 ( 0.000 0.000 6.415) 6.415 5.100 ( -0.000 -0.000 6.415) 6.415 5.700 ( 0.000 0.000 -6.932) 6.932 5.700 ( 0.000 0.000 -6.932) 6.932 6.555 ( -0.000 -0.000 6.517) 6.517 6.555 ( 0.000 0.000 6.517) 6.517 7.314 ( 0.000 0.000 0.647) 0.647 7.314 ( 0.000 0.000 0.647) 0.647 7.704 ( 0.000 0.000 19.093) 19.093 7.704 ( 0.000 0.000 19.093) 19.093 8.332 ( 0.000 0.000 11.882) 11.882 8.332 ( 0.000 0.000 11.882) 11.882 13.538 ( 0.000 0.000 2.299) 2.299 13.538 ( 0.000 0.000 2.299) 2.299 13.942 ( 0.000 0.000 -4.088) 4.088 13.942 ( 0.000 0.000 -4.088) 4.088 14.140 ( 0.000 0.000 -4.849) 4.849 14.140 ( 0.000 0.000 -4.849) 4.849 14.790 ( 0.000 0.000 -7.201) 7.201 14.790 ( 0.000 0.000 -7.201) 7.201 15.225 ( 0.000 0.000 -7.474) 7.474 15.225 ( 0.000 0.000 -7.474) 7.474 15.372 ( 0.000 0.000 1.155) 1.155 15.372 ( 0.000 0.000 1.155) 1.155 15.625 ( 0.000 0.000 -0.310) 0.310 15.625 ( 0.000 0.000 -0.310) 0.310 16.316 ( 0.000 0.000 -14.423) 14.423 16.316 ( 0.000 0.000 -14.423) 14.423 ======================= Grid point 75 (19/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.000 0.000 7.941) 7.941 0.881 ( 0.000 0.000 7.941) 7.941 1.041 ( 0.000 0.000 -8.508) 8.508 1.120 ( 0.000 0.000 2.972) 2.972 1.120 ( 0.000 -0.000 2.972) 2.972 1.217 ( 0.000 -0.000 -4.014) 4.014 1.217 ( -0.000 -0.000 -4.014) 4.014 1.271 ( -0.000 0.000 1.288) 1.288 1.441 ( 0.000 0.000 14.470) 14.470 1.449 ( 0.000 0.000 2.936) 2.936 1.449 ( 0.000 -0.000 2.936) 2.936 1.460 ( 0.000 0.000 -2.638) 2.638 1.482 ( 0.000 0.000 0.279) 0.279 1.578 ( 0.000 0.000 2.667) 2.667 1.585 ( 0.000 0.000 -3.401) 3.401 1.599 ( 0.000 0.000 3.130) 3.130 1.683 ( 0.000 0.000 3.381) 3.381 1.874 ( 0.000 0.000 7.964) 7.964 1.874 ( -0.000 0.000 7.964) 7.964 2.015 ( -0.000 0.000 4.003) 4.003 2.134 ( -0.000 0.000 1.973) 1.973 2.134 ( 0.000 0.000 1.973) 1.973 2.272 ( 0.000 0.000 0.003) 0.003 2.438 ( -0.000 -0.000 1.390) 1.390 2.438 ( -0.000 0.000 1.390) 1.390 2.558 ( 0.000 0.000 -2.694) 2.694 2.666 ( 0.000 0.000 -2.573) 2.573 2.683 ( 0.000 0.000 1.754) 1.754 2.683 ( 0.000 0.000 1.754) 1.754 2.737 ( 0.000 0.000 -5.913) 5.913 2.775 ( 0.000 0.000 2.418) 2.418 2.829 ( 0.000 0.000 10.822) 10.822 3.017 ( 0.000 0.000 2.715) 2.715 3.017 ( 0.000 0.000 2.715) 2.715 3.135 ( 0.000 0.000 7.936) 7.936 3.185 ( -0.000 0.000 -1.263) 1.263 3.185 ( 0.000 0.000 -1.263) 1.263 3.219 ( 0.000 0.000 -5.979) 5.979 3.219 ( 0.000 0.000 -5.979) 5.979 3.244 ( -0.000 -0.000 0.795) 0.795 3.361 ( -0.000 -0.000 -2.461) 2.461 3.361 ( 0.000 0.000 -2.461) 2.461 3.408 ( -0.000 0.000 -6.928) 6.928 3.420 ( 0.000 0.000 -12.840) 12.840 3.513 ( 0.000 0.000 -2.790) 2.790 3.540 ( 0.000 0.000 4.081) 4.081 3.540 ( 0.000 0.000 4.081) 4.081 3.586 ( 0.000 0.000 8.497) 8.497 3.728 ( -0.000 0.000 1.518) 1.518 3.728 ( 0.000 0.000 1.518) 1.518 4.013 ( 0.000 0.000 1.376) 1.376 4.078 ( -0.000 0.000 -9.707) 9.707 4.166 ( -0.000 -0.000 -2.617) 2.617 4.166 ( 0.000 0.000 -2.617) 2.617 4.646 ( 0.000 0.000 0.302) 0.302 4.869 ( -0.000 -0.000 5.936) 5.936 5.124 ( 0.000 0.000 4.041) 4.041 5.483 ( 0.000 0.000 0.491) 0.491 5.549 ( 0.000 0.000 -3.472) 3.472 5.549 ( 0.000 0.000 -3.472) 3.472 6.368 ( 0.000 0.000 -0.273) 0.273 7.142 ( -0.000 -0.000 18.180) 18.180 7.329 ( 0.000 -0.000 0.582) 0.582 7.329 ( 0.000 -0.000 0.582) 0.582 7.911 ( -0.000 -0.000 14.863) 14.863 7.911 ( 0.000 0.000 14.863) 14.863 8.162 ( 0.000 0.000 1.149) 1.149 9.270 ( 0.000 0.000 1.225) 1.225 13.635 ( 0.000 0.000 0.845) 0.845 13.720 ( -0.000 -0.000 0.265) 0.265 13.720 ( -0.000 0.000 0.265) 0.265 13.899 ( 0.000 0.000 -2.407) 2.407 13.899 ( 0.000 0.000 -2.407) 2.407 14.064 ( 0.000 0.000 -12.110) 12.110 14.518 ( -0.000 0.000 2.642) 2.642 14.679 ( 0.000 0.000 -4.447) 4.447 15.006 ( -0.000 0.000 -10.356) 10.356 15.300 ( 0.000 0.000 -11.482) 11.482 15.436 ( -0.000 -0.000 -0.428) 0.428 15.436 ( -0.000 0.000 -0.428) 0.428 15.498 ( 0.000 0.000 -0.235) 0.235 15.720 ( 0.000 0.000 0.258) 0.258 15.883 ( 0.000 0.000 -7.264) 7.264 15.883 ( 0.000 0.000 -7.264) 7.264 ======================= Grid point 76 (20/42) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -2.951 0.000 9.678) 10.118 0.917 ( -2.584 0.000 1.788) 3.142 0.955 ( 0.583 0.000 5.288) 5.320 1.128 ( 1.475 0.000 1.324) 1.982 1.140 ( 1.083 0.000 -2.374) 2.609 1.189 ( -2.832 0.000 -1.434) 3.174 1.227 ( 0.237 0.000 -3.940) 3.947 1.300 ( 1.075 0.000 0.342) 1.128 1.317 ( -6.422 0.000 2.145) 6.771 1.387 ( -2.667 0.000 3.539) 4.431 1.432 ( -2.624 0.000 -1.715) 3.135 1.449 ( -1.933 0.000 8.348) 8.568 1.538 ( 2.664 0.000 0.781) 2.776 1.567 ( -0.352 0.000 5.165) 5.177 1.620 ( 2.408 0.000 -1.226) 2.702 1.636 ( 1.441 0.000 1.239) 1.901 1.756 ( 7.134 0.000 5.391) 8.942 1.889 ( 1.233 0.000 5.348) 5.488 1.955 ( 5.712 0.000 5.004) 7.594 2.015 ( -0.221 0.000 4.284) 4.290 2.104 ( -2.550 0.000 3.172) 4.070 2.172 ( 2.348 0.000 2.383) 3.345 2.242 ( -2.128 0.000 1.011) 2.356 2.394 ( -3.854 0.000 2.056) 4.369 2.464 ( 2.009 0.000 2.165) 2.953 2.537 ( -1.526 0.000 -1.445) 2.102 2.621 ( -1.378 0.000 -1.293) 1.890 2.655 ( -1.898 0.000 2.080) 2.815 2.694 ( 0.023 0.000 -0.722) 0.723 2.721 ( -1.268 0.000 -6.007) 6.139 2.841 ( 4.750 0.000 2.603) 5.416 2.864 ( 2.703 0.000 8.611) 9.025 2.985 ( -2.542 0.000 2.994) 3.927 3.049 ( -0.680 0.000 1.811) 1.934 3.107 ( 0.438 0.000 5.939) 5.956 3.173 ( -1.084 0.000 -2.746) 2.952 3.182 ( -0.428 0.000 -2.568) 2.604 3.187 ( -0.068 0.000 -1.855) 1.856 3.249 ( 2.356 0.000 -4.162) 4.782 3.319 ( 3.230 0.000 0.739) 3.313 3.364 ( 0.337 0.000 -4.732) 4.744 3.382 ( -2.212 0.000 -10.002) 10.244 3.397 ( 1.785 0.000 -3.929) 4.316 3.398 ( -1.156 0.000 -5.416) 5.538 3.496 ( 1.292 0.000 1.547) 2.016 3.523 ( -1.616 0.000 5.145) 5.393 3.568 ( -0.555 0.000 4.079) 4.116 3.627 ( 3.370 0.000 0.582) 3.420 3.697 ( -0.985 0.000 1.857) 2.102 3.770 ( 2.723 0.000 2.540) 3.724 4.003 ( -0.951 0.000 1.136) 1.481 4.033 ( -3.469 0.000 -7.236) 8.025 4.170 ( 0.310 0.000 -3.790) 3.802 4.171 ( 0.271 0.000 -4.520) 4.528 4.681 ( 3.129 0.000 1.407) 3.430 4.844 ( -2.521 0.000 5.284) 5.855 5.146 ( 2.244 0.000 4.275) 4.829 5.371 ( -7.589 0.000 2.837) 8.102 5.558 ( 0.802 0.000 -4.007) 4.086 5.578 ( 0.746 0.000 -4.730) 4.788 6.433 ( 6.258 0.000 0.729) 6.300 6.905 ( -14.271 0.000 8.485) 16.603 7.395 ( 5.896 0.000 1.018) 5.983 7.531 ( 11.042 0.000 9.546) 14.596 7.762 ( -9.461 0.000 7.493) 12.069 7.868 ( -4.021 0.000 14.378) 14.929 8.360 ( 14.371 0.000 8.235) 16.564 9.082 ( -15.827 0.000 6.063) 16.949 13.636 ( 1.427 0.000 1.157) 1.838 13.736 ( 1.459 0.000 -0.120) 1.464 13.791 ( 5.253 0.000 -1.996) 5.619 13.831 ( -5.371 0.000 -1.083) 5.479 13.859 ( -3.177 0.000 -1.265) 3.419 14.022 ( -3.991 0.000 -10.140) 10.897 14.620 ( 8.946 0.000 0.664) 8.970 14.731 ( 4.390 0.000 -5.656) 7.160 14.939 ( -4.715 0.000 -8.812) 9.994 15.123 ( -11.919 0.000 -6.331) 13.496 15.513 ( 1.728 0.000 -0.713) 1.869 15.546 ( 5.373 0.000 -4.113) 6.767 15.571 ( 7.845 0.000 -4.382) 8.986 15.731 ( 2.752 0.000 -1.308) 3.047 15.843 ( -3.702 0.000 -6.939) 7.865 15.890 ( -0.079 0.000 -8.069) 8.069 ======================= Grid point 77 (21/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( -2.132 0.000 6.781) 7.108 0.820 ( 2.132 0.000 6.781) 7.108 1.079 ( -6.943 0.000 5.453) 8.829 1.079 ( 6.943 0.000 5.453) 8.829 1.169 ( -0.274 0.000 -1.653) 1.676 1.169 ( 0.274 0.000 -1.653) 1.676 1.208 ( -0.123 0.000 -2.379) 2.382 1.208 ( 0.123 0.000 -2.379) 2.382 1.362 ( -2.610 0.000 0.255) 2.623 1.362 ( 2.610 0.000 0.255) 2.623 1.388 ( -1.678 0.000 3.819) 4.171 1.388 ( 1.678 0.000 3.819) 4.171 1.571 ( -0.429 0.000 2.714) 2.747 1.571 ( 0.429 0.000 2.714) 2.747 1.652 ( -0.217 0.000 1.342) 1.360 1.652 ( 0.217 0.000 1.342) 1.360 1.883 ( -3.339 0.000 2.575) 4.217 1.883 ( 3.339 0.000 2.575) 4.217 2.025 ( -1.483 0.000 5.168) 5.377 2.025 ( 1.483 0.000 5.168) 5.377 2.105 ( -5.654 0.000 3.075) 6.437 2.105 ( 5.654 0.000 3.075) 6.437 2.296 ( -4.996 0.000 2.480) 5.578 2.296 ( 4.996 0.000 2.480) 5.578 2.504 ( -1.672 0.000 0.978) 1.937 2.504 ( 1.672 0.000 0.978) 1.937 2.622 ( -1.071 0.000 0.951) 1.432 2.622 ( 1.071 0.000 0.951) 1.432 2.699 ( -0.622 0.000 -3.848) 3.898 2.699 ( 0.622 0.000 -3.848) 3.898 2.922 ( -1.905 0.000 5.712) 6.021 2.922 ( 1.905 0.000 5.712) 6.021 2.957 ( -4.711 0.000 3.030) 5.602 2.957 ( 4.711 0.000 3.030) 5.602 3.155 ( -1.335 0.000 -1.779) 2.224 3.155 ( 1.335 0.000 -1.779) 2.224 3.183 ( -0.247 0.000 -1.050) 1.079 3.183 ( 0.247 0.000 -1.050) 1.079 3.302 ( -3.042 0.000 -8.825) 9.334 3.302 ( 3.042 0.000 -8.825) 9.334 3.375 ( -1.192 0.000 -0.909) 1.500 3.375 ( 1.192 0.000 -0.909) 1.500 3.395 ( -2.380 0.000 -1.508) 2.817 3.395 ( 2.380 0.000 -1.508) 2.817 3.524 ( -0.078 0.000 3.603) 3.604 3.524 ( 0.078 0.000 3.603) 3.604 3.579 ( -2.942 0.000 0.894) 3.075 3.579 ( 2.942 0.000 0.894) 3.075 3.775 ( -3.489 0.000 0.780) 3.575 3.775 ( 3.489 0.000 0.780) 3.575 3.985 ( -0.077 0.000 -1.730) 1.732 3.985 ( 0.077 0.000 -1.730) 1.732 4.174 ( -0.009 0.000 -5.245) 5.245 4.174 ( 0.009 0.000 -5.245) 5.245 4.766 ( -4.501 0.000 3.583) 5.753 4.766 ( 4.501 0.000 3.583) 5.753 5.225 ( -5.493 0.000 4.417) 7.048 5.225 ( 5.493 0.000 4.417) 7.048 5.576 ( -0.687 0.000 -4.907) 4.955 5.576 ( 0.687 0.000 -4.907) 4.955 6.625 ( -11.728 0.000 3.675) 12.290 6.625 ( 11.728 0.000 3.675) 12.290 7.553 ( -8.580 0.000 3.184) 9.152 7.553 ( 8.580 0.000 3.184) 9.152 7.744 ( -7.584 0.000 12.657) 14.756 7.744 ( 7.584 0.000 12.657) 14.756 8.707 ( -18.120 0.000 10.455) 20.919 8.707 ( 18.120 0.000 10.455) 20.919 13.706 ( -4.863 0.000 -0.431) 4.882 13.706 ( 4.863 0.000 -0.431) 4.882 13.791 ( -2.798 0.000 0.825) 2.917 13.791 ( 2.798 0.000 0.825) 2.917 13.912 ( -5.927 0.000 -6.269) 8.627 13.912 ( 5.927 0.000 -6.269) 8.627 14.833 ( -3.447 0.000 -7.014) 7.815 14.833 ( 3.447 0.000 -7.014) 7.815 14.859 ( -11.082 0.000 -3.328) 11.571 14.859 ( 11.082 0.000 -3.328) 11.571 15.558 ( -2.149 0.000 -1.688) 2.733 15.558 ( 2.149 0.000 -1.688) 2.733 15.728 ( -6.638 0.000 -5.903) 8.884 15.728 ( 6.638 0.000 -5.903) 8.884 15.844 ( -4.701 0.000 -7.631) 8.962 15.844 ( 4.701 0.000 -7.631) 8.962 ======================= Grid point 81 (22/42) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 0.015 0.015 4.937) 4.937 0.890 ( 0.804 0.804 10.074) 10.138 0.921 ( -2.364 -2.364 0.213) 3.349 1.061 ( -0.622 -0.622 4.338) 4.427 1.137 ( -3.248 -3.248 0.634) 4.636 1.191 ( -1.684 -1.684 -2.803) 3.679 1.233 ( 1.084 1.084 -2.056) 2.564 1.269 ( -1.724 -1.724 -1.990) 3.147 1.325 ( 1.443 1.443 0.584) 2.122 1.381 ( -2.121 -2.121 5.153) 5.962 1.414 ( -3.199 -3.199 3.938) 5.998 1.417 ( -1.958 -1.958 0.028) 2.770 1.549 ( 2.867 2.867 6.138) 7.356 1.569 ( 0.740 0.740 0.246) 1.074 1.643 ( 0.798 0.798 1.389) 1.789 1.660 ( 1.733 1.733 0.804) 2.579 1.803 ( 4.624 4.624 5.529) 8.563 1.917 ( 0.720 0.720 2.830) 3.008 1.979 ( 3.392 3.392 5.048) 6.964 2.036 ( 1.019 1.019 3.122) 3.439 2.134 ( -0.238 -0.238 2.842) 2.862 2.157 ( 1.006 1.006 3.441) 3.724 2.210 ( -2.737 -2.737 1.762) 4.253 2.346 ( -5.099 -5.099 1.716) 7.413 2.440 ( 0.323 0.323 2.315) 2.359 2.497 ( -2.650 -2.650 1.243) 3.948 2.626 ( -0.282 -0.282 -4.232) 4.250 2.630 ( 0.207 0.207 -3.354) 3.366 2.739 ( 1.644 1.644 -2.245) 3.232 2.764 ( 2.155 2.155 3.866) 4.923 2.857 ( 2.338 2.338 2.864) 4.374 2.909 ( 3.288 3.288 6.026) 7.611 3.012 ( -1.400 -1.400 2.807) 3.435 3.021 ( 0.026 0.026 2.527) 2.527 3.065 ( -2.111 -2.111 1.561) 3.368 3.138 ( -2.054 -2.054 -1.221) 3.151 3.199 ( 0.447 0.447 -1.536) 1.661 3.209 ( 0.944 0.944 0.479) 1.418 3.232 ( 0.494 0.494 -5.936) 5.976 3.327 ( -2.105 -2.105 -8.760) 9.252 3.358 ( -1.033 -1.033 -4.211) 4.457 3.374 ( 2.180 2.180 -0.125) 3.086 3.395 ( -1.011 -1.011 -6.134) 6.298 3.400 ( 0.975 0.975 0.735) 1.562 3.528 ( 2.746 2.746 3.168) 5.011 3.553 ( 0.890 0.890 2.003) 2.366 3.575 ( 1.267 1.267 2.960) 3.460 3.668 ( 3.074 3.074 0.348) 4.362 3.707 ( -0.764 -0.764 -0.703) 1.289 3.759 ( 0.759 0.759 4.198) 4.333 3.991 ( -1.109 -1.109 -0.080) 1.570 4.013 ( -1.990 -1.990 -6.708) 7.275 4.143 ( -0.785 -0.785 -3.609) 3.776 4.176 ( -0.697 -0.697 -4.874) 4.973 4.696 ( 1.555 1.555 2.053) 3.009 4.816 ( -2.572 -2.572 4.790) 6.014 5.162 ( 1.594 1.594 4.440) 4.980 5.310 ( -4.709 -4.709 3.836) 7.685 5.564 ( 0.603 0.603 -4.341) 4.424 5.584 ( 0.176 0.176 -5.164) 5.170 6.489 ( 5.299 5.299 1.615) 7.666 6.833 ( -7.151 -7.151 7.736) 12.733 7.327 ( -0.073 -0.073 0.524) 0.534 7.592 ( -9.530 -9.530 5.570) 14.583 7.714 ( 10.906 10.906 10.817) 18.839 7.981 ( 2.599 2.599 15.331) 15.766 8.407 ( 6.108 6.108 8.445) 12.080 8.935 ( -12.507 -12.507 8.614) 19.673 13.607 ( -0.789 -0.789 2.238) 2.501 13.716 ( -4.996 -4.996 -0.681) 7.098 13.792 ( 1.810 1.810 -1.067) 2.773 13.841 ( 4.119 4.119 0.162) 5.828 13.902 ( 0.457 0.457 -6.340) 6.373 14.027 ( -0.324 -0.324 -8.252) 8.264 14.622 ( 2.295 2.295 -1.010) 3.399 14.821 ( 6.673 6.673 -5.459) 10.902 14.861 ( -5.693 -5.693 -7.302) 10.869 15.134 ( -3.437 -3.437 -9.274) 10.471 15.415 ( -0.699 -0.699 0.419) 1.073 15.514 ( -0.239 -0.239 -0.902) 0.964 15.645 ( -0.166 -0.166 -1.216) 1.238 15.739 ( -5.729 -5.729 -4.186) 9.119 15.843 ( 8.329 8.329 -8.531) 14.543 15.969 ( 2.968 2.968 -10.379) 11.196 ======================= Grid point 82 (23/42) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -1.230 3.053 4.677) 5.719 0.858 ( 1.230 3.053 4.677) 5.719 1.006 ( -5.977 -3.495 5.469) 8.824 1.006 ( 5.977 -3.495 5.469) 8.824 1.135 ( -3.739 -3.828 0.615) 5.386 1.135 ( 3.739 -3.828 0.615) 5.386 1.245 ( -0.853 2.137 -2.565) 3.446 1.245 ( 0.853 2.137 -2.565) 3.446 1.354 ( -1.040 -1.578 3.191) 3.709 1.354 ( 1.040 -1.578 3.191) 3.709 1.372 ( -1.649 -1.336 2.089) 2.978 1.372 ( 1.649 -1.336 2.089) 2.978 1.585 ( -0.429 2.482 1.683) 3.029 1.585 ( 0.429 2.482 1.683) 3.029 1.668 ( -0.962 0.671 1.771) 2.124 1.668 ( 0.962 0.671 1.771) 2.124 1.900 ( -2.944 1.659 3.245) 4.685 1.900 ( 2.944 1.659 3.245) 4.685 2.053 ( -0.493 1.929 4.320) 4.756 2.053 ( 0.493 1.929 4.320) 4.756 2.110 ( -3.335 0.454 2.774) 4.362 2.110 ( 3.335 0.454 2.774) 4.362 2.244 ( -4.139 -4.730 1.718) 6.516 2.244 ( 4.139 -4.730 1.718) 6.516 2.461 ( -1.140 -1.373 2.487) 3.061 2.461 ( 1.140 -1.373 2.487) 3.061 2.628 ( -0.331 -0.038 -5.229) 5.240 2.628 ( 0.331 -0.038 -5.229) 5.240 2.770 ( -0.929 4.550 2.415) 5.234 2.770 ( 0.929 4.550 2.415) 5.234 2.936 ( -4.610 -1.324 3.675) 6.043 2.936 ( 4.610 -1.324 3.675) 6.043 2.971 ( -2.355 3.258 3.743) 5.493 2.971 ( 2.355 3.258 3.743) 5.493 3.099 ( -2.120 -3.026 -1.312) 3.921 3.099 ( 2.120 -3.026 -1.312) 3.921 3.208 ( -0.380 0.695 -1.809) 1.975 3.208 ( 0.380 0.695 -1.809) 1.975 3.269 ( -2.570 -2.111 -6.821) 7.589 3.269 ( 2.570 -2.111 -6.821) 7.589 3.368 ( -1.301 -0.712 -4.601) 4.834 3.368 ( 1.301 -0.712 -4.601) 4.834 3.407 ( -1.010 1.056 3.439) 3.736 3.407 ( 1.010 1.056 3.439) 3.736 3.570 ( -0.709 3.153 2.685) 4.202 3.570 ( 0.709 3.153 2.685) 4.202 3.616 ( -3.988 3.222 -0.017) 5.127 3.616 ( 3.988 3.222 -0.017) 5.127 3.765 ( -2.328 -1.185 0.965) 2.785 3.765 ( 2.328 -1.185 0.965) 2.785 3.975 ( -0.513 -0.680 -2.971) 3.091 3.975 ( 0.513 -0.680 -2.971) 3.091 4.150 ( -1.257 -1.879 -4.782) 5.289 4.150 ( 1.257 -1.879 -4.782) 5.289 4.749 ( -3.330 -1.313 3.525) 5.024 4.749 ( 3.330 -1.313 3.525) 5.024 5.216 ( -3.634 -0.599 4.583) 5.879 5.216 ( 3.634 -0.599 4.583) 5.879 5.579 ( -0.627 0.185 -5.058) 5.100 5.579 ( 0.627 0.185 -5.058) 5.100 6.646 ( -9.144 1.643 4.283) 10.231 6.646 ( 9.144 1.643 4.283) 10.231 7.412 ( -7.068 -7.494 2.225) 10.539 7.412 ( 7.068 -7.494 2.225) 10.539 7.916 ( -7.491 10.207 13.551) 18.546 7.916 ( 7.491 10.207 13.551) 18.546 8.636 ( -14.229 -5.801 10.448) 18.582 8.636 ( 14.229 -5.801 10.448) 18.582 13.628 ( -2.816 -3.710 1.906) 5.033 13.628 ( 2.816 -3.710 1.906) 5.033 13.840 ( -2.470 1.326 -3.209) 4.261 13.840 ( 2.470 1.326 -3.209) 4.261 13.973 ( -4.549 4.838 -5.569) 8.667 13.973 ( 4.549 4.838 -5.569) 8.667 14.727 ( -6.646 -4.555 -4.692) 9.324 14.727 ( 6.646 -4.555 -4.692) 9.324 14.981 ( -8.444 6.043 -6.550) 12.277 14.981 ( 8.444 6.043 -6.550) 12.277 15.484 ( -3.569 -6.149 -1.644) 7.298 15.484 ( 3.569 -6.149 -1.644) 7.298 15.647 ( -1.933 -2.614 -0.954) 3.388 15.647 ( 1.933 -2.614 -0.954) 3.388 15.972 ( -3.066 6.392 -11.339) 13.373 15.972 ( 3.066 6.392 -11.339) 13.373 ======================= Grid point 89 (24/42) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 0.000 0.000 3.771) 3.771 0.896 ( 0.000 0.000 3.771) 3.771 0.986 ( -0.000 -0.000 1.524) 1.524 0.986 ( -0.000 -0.000 1.524) 1.524 1.071 ( 0.000 0.000 5.638) 5.638 1.071 ( 0.000 0.000 5.638) 5.638 1.269 ( 0.000 0.000 -3.974) 3.974 1.269 ( 0.000 0.000 -3.974) 3.974 1.315 ( 0.000 0.000 8.103) 8.103 1.315 ( 0.000 0.000 8.103) 8.103 1.361 ( 0.000 0.000 -0.234) 0.234 1.361 ( 0.000 0.000 -0.234) 0.234 1.633 ( -0.000 -0.000 0.222) 0.222 1.633 ( 0.000 0.000 0.222) 0.222 1.667 ( -0.000 -0.000 1.993) 1.993 1.667 ( 0.000 0.000 1.993) 1.993 1.930 ( -0.000 -0.000 4.263) 4.263 1.930 ( 0.000 0.000 4.263) 4.263 2.100 ( -0.000 -0.000 5.629) 5.629 2.100 ( -0.000 -0.000 5.629) 5.629 2.100 ( -0.000 -0.000 3.025) 3.025 2.100 ( 0.000 0.000 3.025) 3.025 2.163 ( -0.000 -0.000 -1.523) 1.523 2.163 ( 0.000 0.000 -1.523) 1.523 2.455 ( 0.000 0.000 3.152) 3.152 2.455 ( 0.000 0.000 3.152) 3.152 2.627 ( 0.000 0.000 -6.487) 6.487 2.627 ( 0.000 0.000 -6.487) 6.487 2.830 ( 0.000 0.000 4.982) 4.982 2.830 ( 0.000 0.000 4.982) 4.982 2.907 ( -0.000 -0.000 2.836) 2.836 2.907 ( 0.000 0.000 2.836) 2.836 3.016 ( -0.000 -0.000 2.208) 2.208 3.016 ( 0.000 0.000 2.208) 2.208 3.069 ( 0.000 0.000 -1.007) 1.007 3.069 ( 0.000 0.000 -1.007) 1.007 3.210 ( -0.000 -0.000 -1.936) 1.936 3.210 ( 0.000 0.000 -1.936) 1.936 3.242 ( 0.000 0.000 -5.613) 5.613 3.242 ( 0.000 0.000 -5.613) 5.613 3.360 ( -0.000 -0.000 -5.010) 5.010 3.360 ( 0.000 0.000 -5.010) 5.010 3.421 ( 0.000 0.000 5.288) 5.288 3.421 ( 0.000 0.000 5.288) 5.288 3.606 ( 0.000 0.000 2.589) 2.589 3.606 ( 0.000 0.000 2.589) 2.589 3.687 ( 0.000 0.000 -3.409) 3.409 3.687 ( 0.000 0.000 -3.409) 3.409 3.725 ( -0.000 -0.000 3.962) 3.962 3.725 ( 0.000 0.000 3.962) 3.962 3.967 ( -0.000 -0.000 -4.774) 4.774 3.967 ( 0.000 0.000 -4.774) 4.774 4.123 ( 0.000 0.000 -4.128) 4.128 4.123 ( 0.000 0.000 -4.128) 4.128 4.731 ( 0.000 0.000 3.473) 3.473 4.731 ( 0.000 0.000 3.473) 3.473 5.209 ( 0.000 0.000 4.699) 4.699 5.209 ( -0.000 -0.000 4.699) 4.699 5.581 ( 0.000 0.000 -5.180) 5.180 5.581 ( 0.000 0.000 -5.180) 5.180 6.669 ( -0.000 -0.000 5.083) 5.083 6.669 ( 0.000 0.000 5.083) 5.083 7.325 ( 0.000 0.000 0.465) 0.465 7.325 ( 0.000 0.000 0.465) 0.465 8.050 ( 0.000 0.000 15.689) 15.689 8.050 ( 0.000 0.000 15.689) 15.689 8.547 ( -0.000 -0.000 9.763) 9.763 8.547 ( 0.000 0.000 9.763) 9.763 13.588 ( 0.000 0.000 2.761) 2.761 13.588 ( 0.000 0.000 2.761) 2.761 13.851 ( 0.000 0.000 -5.032) 5.032 13.851 ( 0.000 0.000 -5.032) 5.032 14.036 ( 0.000 0.000 -5.524) 5.524 14.036 ( 0.000 0.000 -5.524) 5.524 14.674 ( 0.000 0.000 -4.448) 4.448 14.674 ( 0.000 0.000 -4.448) 4.448 15.061 ( 0.000 0.000 -8.901) 8.901 15.061 ( 0.000 0.000 -8.901) 8.901 15.397 ( 0.000 0.000 1.337) 1.337 15.397 ( 0.000 0.000 1.337) 1.337 15.623 ( 0.000 0.000 0.036) 0.036 15.623 ( 0.000 0.000 0.036) 0.036 16.044 ( 0.000 0.000 -12.848) 12.848 16.044 ( 0.000 0.000 -12.848) 12.848 ======================= Grid point 100 (25/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 0.000 0.000 -8.561) 8.561 0.917 ( -0.000 0.000 -3.683) 3.683 0.917 ( 0.000 0.000 -3.683) 3.683 1.184 ( 0.000 -0.000 2.748) 2.748 1.184 ( 0.000 0.000 2.748) 2.748 1.230 ( -0.000 0.000 5.693) 5.693 1.230 ( 0.000 0.000 5.693) 5.693 1.294 ( -0.000 0.000 1.028) 1.028 1.409 ( -0.000 0.000 -2.389) 2.389 1.484 ( 0.000 0.000 0.519) 0.519 1.484 ( 0.000 0.000 0.519) 0.519 1.487 ( 0.000 0.000 0.268) 0.268 1.512 ( 0.000 0.000 -3.731) 3.731 1.620 ( -0.000 0.000 1.577) 1.577 1.625 ( 0.000 0.000 4.499) 4.499 1.690 ( 0.000 0.000 5.973) 5.973 1.766 ( 0.000 0.000 4.810) 4.810 2.045 ( -0.000 -0.000 9.037) 9.037 2.045 ( -0.000 -0.000 9.037) 9.037 2.087 ( 0.000 0.000 3.386) 3.386 2.181 ( -0.000 -0.000 2.623) 2.623 2.181 ( -0.000 0.000 2.623) 2.623 2.279 ( 0.000 0.000 0.873) 0.873 2.454 ( 0.000 0.000 -5.921) 5.921 2.454 ( 0.000 0.000 0.281) 0.281 2.454 ( -0.000 0.000 0.281) 0.281 2.606 ( 0.000 0.000 -3.689) 3.689 2.614 ( -0.000 -0.000 -6.369) 6.369 2.701 ( 0.000 0.000 0.305) 0.305 2.701 ( 0.000 0.000 0.305) 0.305 2.785 ( 0.000 0.000 -0.734) 0.734 3.019 ( 0.000 0.000 8.053) 8.053 3.040 ( 0.000 0.000 -0.983) 0.983 3.040 ( 0.000 0.000 -0.983) 0.983 3.117 ( 0.000 0.000 -3.295) 3.295 3.117 ( 0.000 0.000 -3.295) 3.295 3.171 ( 0.000 0.000 -0.829) 0.829 3.171 ( 0.000 0.000 -0.829) 0.829 3.207 ( -0.000 0.000 -8.731) 8.731 3.215 ( 0.000 0.000 -3.030) 3.030 3.271 ( -0.000 -0.000 -6.548) 6.548 3.292 ( -0.000 -0.000 4.883) 4.883 3.302 ( 0.000 0.000 -2.540) 2.540 3.302 ( 0.000 0.000 -2.540) 2.540 3.511 ( 0.000 0.000 3.610) 3.610 3.634 ( 0.000 0.000 4.494) 4.494 3.634 ( 0.000 0.000 4.494) 4.494 3.745 ( 0.000 0.000 2.360) 2.360 3.758 ( 0.000 0.000 1.646) 1.646 3.758 ( -0.000 0.000 1.646) 1.646 3.973 ( 0.000 0.000 2.625) 2.625 4.039 ( 0.000 0.000 1.247) 1.247 4.118 ( 0.000 0.000 -2.283) 2.283 4.118 ( 0.000 0.000 -2.283) 2.283 4.633 ( 0.000 0.000 -1.363) 1.363 4.997 ( 0.000 0.000 7.137) 7.137 5.191 ( 0.000 0.000 2.824) 2.824 5.476 ( 0.000 0.000 -1.322) 1.322 5.494 ( -0.000 0.000 -2.082) 2.082 5.494 ( -0.000 0.000 -2.082) 2.082 6.363 ( 0.000 0.000 -0.215) 0.215 7.336 ( 0.000 0.000 0.205) 0.205 7.336 ( 0.000 0.000 0.205) 0.205 7.460 ( -0.000 0.000 13.956) 13.956 8.166 ( 0.000 0.000 10.998) 10.998 8.166 ( 0.000 0.000 10.998) 10.998 8.174 ( 0.000 0.000 0.102) 0.102 9.292 ( -0.000 0.000 0.970) 0.970 13.651 ( -0.000 0.000 0.773) 0.773 13.699 ( 0.000 0.000 -2.180) 2.180 13.699 ( 0.000 0.000 -2.180) 2.180 13.846 ( -0.000 0.000 -9.856) 9.856 13.879 ( -0.000 0.000 0.207) 0.207 13.879 ( 0.000 0.000 0.207) 0.207 14.568 ( 0.000 0.000 2.305) 2.305 14.607 ( 0.000 0.000 -2.808) 2.808 14.813 ( 0.000 -0.000 -8.995) 8.995 15.088 ( 0.000 0.000 -9.828) 9.828 15.425 ( 0.000 0.000 -0.728) 0.728 15.425 ( -0.000 -0.000 -0.728) 0.728 15.494 ( -0.000 0.000 -0.127) 0.127 15.725 ( -0.000 0.000 0.288) 0.288 15.759 ( -0.000 0.000 -5.187) 5.187 15.759 ( 0.000 0.000 -5.187) 5.187 ======================= Grid point 101 (26/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -1.066 0.000 -6.326) 6.416 0.895 ( -1.906 0.000 -3.598) 4.072 0.979 ( 5.392 0.000 -3.597) 6.482 1.170 ( -0.507 0.000 4.120) 4.151 1.184 ( -1.308 0.000 3.711) 3.935 1.206 ( -0.487 0.000 4.441) 4.468 1.236 ( 0.563 0.000 4.926) 4.958 1.309 ( 0.156 0.000 0.471) 0.497 1.362 ( -6.810 0.000 1.586) 6.993 1.390 ( -1.552 0.000 -1.742) 2.333 1.452 ( -0.720 0.000 2.238) 2.351 1.543 ( 3.092 0.000 -0.616) 3.153 1.570 ( -4.639 0.000 4.640) 6.562 1.587 ( 5.373 0.000 -1.766) 5.655 1.646 ( -0.369 0.000 1.509) 1.553 1.683 ( 0.482 0.000 4.115) 4.143 1.859 ( 5.896 0.000 5.051) 7.763 1.990 ( -3.384 0.000 4.479) 5.614 2.052 ( 1.283 0.000 4.647) 4.821 2.115 ( 1.304 0.000 5.850) 5.994 2.174 ( -0.650 0.000 3.614) 3.672 2.222 ( 1.948 0.000 2.559) 3.216 2.265 ( -0.319 0.000 1.359) 1.396 2.423 ( -2.967 0.000 0.470) 3.004 2.454 ( -0.068 0.000 -4.474) 4.475 2.467 ( -0.075 0.000 -1.002) 1.004 2.572 ( -0.771 0.000 -3.194) 3.286 2.599 ( -0.980 0.000 -5.812) 5.894 2.696 ( 0.229 0.000 0.202) 0.305 2.697 ( 0.008 0.000 1.366) 1.366 2.843 ( 3.857 0.000 -1.598) 4.175 3.011 ( -1.197 0.000 -0.557) 1.321 3.013 ( -0.425 0.000 4.991) 5.009 3.053 ( -0.547 0.000 -0.064) 0.551 3.102 ( -0.817 0.000 -4.155) 4.235 3.107 ( -0.154 0.000 -1.729) 1.736 3.148 ( -1.782 0.000 -1.388) 2.259 3.168 ( -0.100 0.000 -2.111) 2.113 3.188 ( -1.424 0.000 -6.093) 6.257 3.250 ( -1.868 0.000 -3.624) 4.077 3.271 ( -1.619 0.000 -2.444) 2.932 3.287 ( 0.583 0.000 -3.257) 3.309 3.360 ( 8.487 0.000 -1.446) 8.609 3.362 ( 5.461 0.000 2.740) 6.110 3.529 ( 2.815 0.000 3.426) 4.434 3.621 ( -2.301 0.000 1.285) 2.636 3.661 ( -3.817 0.000 6.112) 7.206 3.680 ( 0.454 0.000 3.328) 3.358 3.751 ( 1.161 0.000 3.513) 3.700 3.852 ( 5.398 0.000 0.378) 5.411 3.934 ( -3.517 0.000 2.842) 4.522 4.025 ( -1.590 0.000 0.911) 1.832 4.099 ( -1.220 0.000 -3.229) 3.451 4.107 ( -0.896 0.000 -2.236) 2.409 4.688 ( 5.028 0.000 -0.365) 5.041 4.953 ( -4.287 0.000 5.931) 7.318 5.216 ( 2.309 0.000 2.786) 3.619 5.402 ( -5.387 0.000 0.329) 5.397 5.496 ( 0.160 0.000 -2.344) 2.349 5.504 ( 0.024 0.000 -2.844) 2.845 6.444 ( 7.720 0.000 0.392) 7.730 7.021 ( -17.461 0.000 3.734) 17.856 7.409 ( 6.612 0.000 0.411) 6.625 7.728 ( 12.511 0.000 9.751) 15.862 7.866 ( -12.688 0.000 3.466) 13.153 8.118 ( -4.586 0.000 10.851) 11.780 8.513 ( 16.967 0.000 7.027) 18.364 9.168 ( -11.082 0.000 3.143) 11.519 13.653 ( 0.543 0.000 0.188) 0.574 13.700 ( -0.223 0.000 -3.216) 3.224 13.726 ( 2.332 0.000 -3.092) 3.873 13.826 ( -1.298 0.000 -2.528) 2.842 13.855 ( -2.087 0.000 -3.869) 4.396 13.866 ( -1.252 0.000 0.888) 1.535 14.632 ( 5.898 0.000 0.539) 5.923 14.638 ( 2.642 0.000 -3.780) 4.612 14.775 ( -3.033 0.000 -7.684) 8.261 14.987 ( -8.064 0.000 -7.022) 10.693 15.480 ( 3.610 0.000 -2.685) 4.499 15.494 ( 3.284 0.000 -1.440) 3.586 15.509 ( 3.281 0.000 -1.816) 3.750 15.717 ( -1.319 0.000 -1.701) 2.153 15.728 ( -1.897 0.000 -3.399) 3.893 15.761 ( -0.126 0.000 -5.019) 5.020 ======================= Grid point 102 (27/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -1.413 0.000 -3.679) 3.941 0.854 ( 1.413 0.000 -3.679) 3.941 1.108 ( -5.651 0.000 -1.210) 5.780 1.108 ( 5.651 0.000 -1.210) 5.780 1.194 ( -2.883 0.000 4.183) 5.081 1.194 ( 2.883 0.000 4.183) 5.081 1.239 ( -0.228 0.000 4.710) 4.715 1.239 ( 0.228 0.000 4.710) 4.715 1.354 ( -1.683 0.000 -0.563) 1.774 1.354 ( 1.683 0.000 -0.563) 1.774 1.476 ( -3.273 0.000 4.421) 5.501 1.476 ( 3.273 0.000 4.421) 5.501 1.607 ( -2.749 0.000 0.666) 2.828 1.607 ( 2.749 0.000 0.666) 2.828 1.678 ( -2.319 0.000 1.447) 2.733 1.678 ( 2.319 0.000 1.447) 2.733 1.931 ( -2.103 0.000 2.444) 3.225 1.931 ( 2.103 0.000 2.444) 3.225 2.126 ( -2.596 0.000 4.286) 5.011 2.126 ( 2.596 0.000 4.286) 5.011 2.167 ( -2.051 0.000 3.383) 3.956 2.167 ( 2.051 0.000 3.383) 3.956 2.338 ( -4.622 0.000 1.663) 4.912 2.338 ( 4.622 0.000 1.663) 4.912 2.454 ( -0.299 0.000 -3.528) 3.541 2.454 ( 0.299 0.000 -3.528) 3.541 2.582 ( -0.727 0.000 -4.279) 4.340 2.582 ( 0.727 0.000 -4.279) 4.340 2.703 ( -0.130 0.000 2.145) 2.149 2.703 ( 0.130 0.000 2.145) 2.149 2.949 ( -6.348 0.000 -2.625) 6.870 2.949 ( 6.348 0.000 -2.625) 6.870 3.008 ( -0.557 0.000 2.353) 2.418 3.008 ( 0.557 0.000 2.353) 2.418 3.108 ( -0.068 0.000 -1.443) 1.444 3.108 ( 0.068 0.000 -1.443) 1.444 3.144 ( -1.547 0.000 -6.335) 6.521 3.144 ( 1.547 0.000 -6.335) 6.521 3.193 ( -2.011 0.000 0.229) 2.024 3.193 ( 2.011 0.000 0.229) 2.024 3.277 ( -0.903 0.000 -4.391) 4.483 3.277 ( 0.903 0.000 -4.391) 4.483 3.484 ( -3.926 0.000 3.372) 5.175 3.484 ( 3.926 0.000 3.372) 5.175 3.585 ( -5.920 0.000 0.582) 5.948 3.585 ( 5.920 0.000 0.582) 5.948 3.600 ( -3.109 0.000 4.605) 5.556 3.600 ( 3.109 0.000 4.605) 5.556 3.838 ( -5.135 0.000 3.874) 6.432 3.838 ( 5.135 0.000 3.874) 6.432 3.961 ( -4.431 0.000 -0.304) 4.442 3.961 ( 4.431 0.000 -0.304) 4.442 4.090 ( -0.432 0.000 -2.653) 2.688 4.090 ( 0.432 0.000 -2.653) 2.688 4.825 ( -7.228 0.000 2.654) 7.700 4.825 ( 7.228 0.000 2.654) 7.700 5.289 ( -4.673 0.000 2.114) 5.129 5.289 ( 4.673 0.000 2.114) 5.129 5.501 ( -0.253 0.000 -2.803) 2.814 5.501 ( 0.253 0.000 -2.803) 2.814 6.679 ( -14.312 0.000 1.981) 14.448 6.679 ( 14.312 0.000 1.981) 14.448 7.597 ( -10.954 0.000 1.450) 11.050 7.597 ( 10.954 0.000 1.450) 11.050 7.974 ( -9.080 0.000 10.362) 13.778 7.974 ( 9.080 0.000 10.362) 13.778 8.869 ( -16.387 0.000 6.340) 17.571 8.869 ( 16.387 0.000 6.340) 17.571 13.678 ( -1.611 0.000 -2.701) 3.145 13.678 ( 1.611 0.000 -2.701) 3.145 13.786 ( -2.990 0.000 -1.777) 3.478 13.786 ( 2.990 0.000 -1.777) 3.478 13.835 ( -1.085 0.000 -0.697) 1.289 13.835 ( 1.085 0.000 -0.697) 1.289 14.704 ( -3.379 0.000 -5.694) 6.621 14.704 ( 3.379 0.000 -5.694) 6.621 14.798 ( -9.161 0.000 -3.132) 9.682 14.798 ( 9.161 0.000 -3.132) 9.682 15.517 ( -0.186 0.000 -2.307) 2.314 15.517 ( 0.186 0.000 -2.307) 2.314 15.628 ( -5.606 0.000 -4.166) 6.985 15.628 ( 5.606 0.000 -4.166) 6.985 15.742 ( -1.542 0.000 -3.112) 3.473 15.742 ( 1.542 0.000 -3.112) 3.473 ======================= Grid point 106 (28/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -0.188 -0.188 -5.418) 5.424 0.898 ( -0.860 -0.860 -4.913) 5.062 0.989 ( 2.071 2.071 -0.823) 3.042 1.159 ( -2.922 -2.922 1.989) 4.586 1.169 ( 0.458 0.458 6.212) 6.246 1.209 ( -0.501 -0.501 5.619) 5.664 1.231 ( 0.733 0.733 3.210) 3.373 1.290 ( -2.218 -2.218 1.839) 3.636 1.339 ( -0.103 -0.103 0.815) 0.828 1.377 ( -1.096 -1.096 -1.406) 2.092 1.479 ( -0.812 -0.812 2.517) 2.767 1.510 ( -0.711 -0.711 4.658) 4.765 1.560 ( -0.401 -0.401 -0.422) 0.706 1.606 ( 1.264 1.264 -0.055) 1.788 1.669 ( 1.253 1.253 1.261) 2.175 1.685 ( 0.978 0.978 1.745) 2.227 1.925 ( 4.641 4.641 6.237) 9.054 1.973 ( -0.777 -0.777 2.720) 2.933 2.084 ( 1.672 1.672 5.693) 6.164 2.103 ( 0.121 0.121 3.412) 3.416 2.191 ( 0.033 0.033 2.747) 2.747 2.214 ( -0.085 -0.085 2.178) 2.181 2.245 ( -1.530 -1.530 1.758) 2.788 2.365 ( -5.031 -5.031 0.708) 7.150 2.465 ( 0.770 0.770 -3.799) 3.952 2.473 ( 0.906 0.906 0.778) 1.499 2.538 ( -1.781 -1.781 -4.205) 4.902 2.552 ( -2.509 -2.509 -3.327) 4.865 2.712 ( 3.901 3.901 -1.013) 5.609 2.799 ( 3.103 3.103 -0.247) 4.395 2.855 ( 1.551 1.551 -2.121) 3.051 3.019 ( 0.483 0.483 3.706) 3.769 3.026 ( 0.339 0.339 -0.299) 0.565 3.035 ( -3.364 -3.364 -2.980) 5.614 3.047 ( -0.131 -0.131 0.208) 0.279 3.123 ( -0.352 -0.352 -3.509) 3.544 3.136 ( -1.522 -1.522 -0.999) 2.373 3.164 ( 0.006 0.006 -1.651) 1.651 3.169 ( -0.831 -0.831 -5.563) 5.686 3.230 ( -2.392 -2.392 -1.115) 3.562 3.263 ( 0.474 0.474 -4.827) 4.873 3.302 ( -0.536 -0.536 -3.111) 3.202 3.392 ( 5.236 5.236 3.090) 8.024 3.443 ( 5.574 5.574 0.917) 7.935 3.551 ( 2.154 2.154 1.396) 3.351 3.637 ( -1.041 -1.041 3.115) 3.446 3.649 ( 0.592 0.592 3.662) 3.757 3.718 ( -1.826 -1.826 1.656) 3.068 3.737 ( 2.431 2.431 5.618) 6.587 3.873 ( 2.084 2.084 -2.358) 3.775 3.902 ( -2.357 -2.357 6.167) 7.010 4.020 ( -0.954 -0.954 2.041) 2.447 4.068 ( -1.554 -1.554 -4.005) 4.568 4.100 ( -1.236 -1.236 -2.516) 3.064 4.713 ( 2.592 2.592 -0.021) 3.666 4.908 ( -4.108 -4.108 4.763) 7.513 5.233 ( 1.684 1.684 2.814) 3.687 5.358 ( -3.446 -3.446 1.197) 5.018 5.497 ( 0.107 0.107 -2.565) 2.570 5.505 ( -0.092 -0.092 -3.014) 3.017 6.514 ( 6.630 6.630 0.940) 9.424 6.948 ( -8.532 -8.532 4.190) 12.773 7.334 ( -0.096 -0.096 0.197) 0.239 7.675 ( -11.874 -11.874 3.027) 17.064 7.916 ( 12.189 12.189 9.409) 19.639 8.238 ( 2.626 2.626 10.798) 11.419 8.557 ( 6.892 6.892 6.647) 11.798 9.060 ( -9.658 -9.658 4.630) 14.421 13.645 ( -0.189 -0.189 1.251) 1.279 13.677 ( -1.073 -1.073 -2.087) 2.581 13.763 ( 1.129 1.129 -6.629) 6.819 13.801 ( -2.232 -2.232 1.177) 3.369 13.834 ( 1.492 1.492 -2.180) 3.034 13.907 ( 0.952 0.952 -3.383) 3.642 14.601 ( 0.461 0.461 -1.098) 1.277 14.730 ( -3.565 -3.565 -6.006) 7.842 14.730 ( 5.438 5.438 -3.665) 8.519 14.963 ( -3.244 -3.244 -7.886) 9.124 15.423 ( -0.057 -0.057 0.318) 0.328 15.494 ( -0.825 -0.825 -0.999) 1.536 15.597 ( 3.248 3.248 -3.602) 5.837 15.677 ( -2.826 -2.826 -2.158) 4.542 15.736 ( 1.969 1.969 -2.618) 3.822 15.794 ( 1.268 1.268 -7.271) 7.489 ======================= Grid point 107 (29/42) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -1.750 0.663 -4.431) 4.810 0.861 ( 1.750 0.663 -4.431) 4.810 1.069 ( -4.749 -2.704 1.135) 5.581 1.069 ( 4.749 -2.704 1.135) 5.581 1.194 ( -1.309 0.036 5.746) 5.893 1.194 ( 1.309 0.036 5.746) 5.893 1.250 ( -1.118 0.480 2.924) 3.167 1.250 ( 1.118 0.480 2.924) 3.167 1.352 ( -1.084 -0.259 -0.571) 1.253 1.352 ( 1.084 -0.259 -0.571) 1.253 1.472 ( -1.462 -0.743 4.613) 4.896 1.472 ( 1.462 -0.743 4.613) 4.896 1.596 ( -2.058 0.121 -0.367) 2.094 1.596 ( 2.058 0.121 -0.367) 2.094 1.697 ( -0.956 0.969 1.184) 1.804 1.697 ( 0.956 0.969 1.184) 1.804 1.969 ( -1.108 3.532 3.630) 5.185 1.969 ( 1.108 3.532 3.630) 5.185 2.135 ( -3.914 0.696 3.409) 5.237 2.135 ( 3.914 0.696 3.409) 5.237 2.164 ( -2.967 -0.551 2.968) 4.233 2.164 ( 2.967 -0.551 2.968) 4.233 2.273 ( -3.195 -5.153 1.457) 6.235 2.273 ( 3.195 -5.153 1.457) 6.235 2.475 ( -0.586 1.720 -1.950) 2.666 2.475 ( 0.586 1.720 -1.950) 2.666 2.529 ( -0.657 -2.518 -3.086) 4.037 2.529 ( 0.657 -2.518 -3.086) 4.037 2.792 ( -2.836 5.218 -0.595) 5.969 2.792 ( 2.836 5.218 -0.595) 5.969 2.930 ( -5.037 -1.719 -2.742) 5.987 2.930 ( 5.037 -1.719 -2.742) 5.987 3.027 ( -0.179 1.462 1.502) 2.104 3.027 ( 0.179 1.462 1.502) 2.104 3.080 ( -2.193 -1.803 -1.207) 3.084 3.080 ( 2.193 -1.803 -1.207) 3.084 3.145 ( -1.348 -0.059 -4.091) 4.307 3.145 ( 1.348 -0.059 -4.091) 4.307 3.182 ( -1.677 -0.991 -1.018) 2.198 3.182 ( 1.677 -0.991 -1.018) 2.198 3.281 ( -1.083 0.323 -3.550) 3.726 3.281 ( 1.083 0.323 -3.550) 3.726 3.504 ( -3.262 1.954 3.436) 5.125 3.504 ( 3.262 1.954 3.436) 5.125 3.618 ( -5.778 2.576 1.033) 6.410 3.618 ( 5.778 2.576 1.033) 6.410 3.635 ( -1.551 2.383 3.267) 4.331 3.635 ( 1.551 2.383 3.267) 4.331 3.819 ( -4.226 -1.676 2.665) 5.270 3.819 ( 4.226 -1.676 2.665) 5.270 3.961 ( -4.261 0.179 2.058) 4.735 3.961 ( 4.261 0.179 2.058) 4.735 4.068 ( -1.271 -1.971 -2.839) 3.683 4.068 ( 1.271 -1.971 -2.839) 3.683 4.800 ( -5.381 -1.886 1.962) 6.030 4.800 ( 5.381 -1.886 1.962) 6.030 5.285 ( -3.153 -0.268 2.435) 3.993 5.285 ( 3.153 -0.268 2.435) 3.993 5.501 ( -0.246 -0.021 -2.946) 2.956 5.501 ( 0.246 -0.021 -2.946) 2.956 6.712 ( -11.625 2.648 2.490) 12.180 6.712 ( 11.625 2.648 2.490) 12.180 7.446 ( -9.154 -9.298 1.279) 13.111 7.446 ( 9.154 -9.298 1.279) 13.111 8.149 ( -8.966 11.502 9.990) 17.677 8.149 ( 8.966 11.502 9.990) 17.677 8.802 ( -13.764 -5.685 6.672) 16.319 8.802 ( 13.764 -5.685 6.672) 16.319 13.655 ( -0.977 -1.324 0.398) 1.693 13.655 ( 0.977 -1.324 0.398) 1.693 13.770 ( -0.592 -1.029 -3.204) 3.417 13.770 ( 0.592 -1.029 -3.204) 3.417 13.889 ( -2.482 3.473 -3.134) 5.296 13.889 ( 2.482 3.473 -3.134) 5.296 14.649 ( -3.614 -3.118 -3.269) 5.785 14.649 ( 3.614 -3.118 -3.269) 5.785 14.855 ( -6.151 3.281 -6.017) 9.209 14.855 ( 6.151 3.281 -6.017) 9.209 15.461 ( -2.412 -3.355 -0.680) 4.188 15.461 ( 2.412 -3.355 -0.680) 4.188 15.631 ( -1.281 -0.268 -0.915) 1.597 15.631 ( 1.281 -0.268 -0.915) 1.597 15.789 ( -1.916 3.150 -7.178) 8.069 15.789 ( 1.916 3.150 -7.178) 8.069 ======================= Grid point 114 (30/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.000 0.000 -5.618) 5.618 0.872 ( 0.000 0.000 -5.618) 5.618 1.033 ( -0.000 -0.000 3.144) 3.144 1.033 ( 0.000 0.000 3.144) 3.144 1.196 ( 0.000 0.000 6.810) 6.810 1.196 ( 0.000 0.000 6.810) 6.810 1.254 ( 0.000 0.000 2.223) 2.223 1.254 ( 0.000 0.000 2.223) 2.223 1.347 ( 0.000 0.000 -0.567) 0.567 1.347 ( 0.000 0.000 -0.567) 0.567 1.456 ( 0.000 0.000 5.394) 5.394 1.456 ( 0.000 0.000 5.394) 5.394 1.608 ( -0.000 -0.000 -2.596) 2.596 1.608 ( 0.000 0.000 -2.596) 2.596 1.705 ( -0.000 -0.000 1.945) 1.945 1.705 ( 0.000 0.000 1.945) 1.945 2.040 ( -0.000 -0.000 6.846) 6.846 2.040 ( 0.000 0.000 6.846) 6.846 2.128 ( -0.000 -0.000 -1.875) 1.875 2.128 ( 0.000 0.000 -1.875) 1.875 2.153 ( -0.000 -0.000 2.134) 2.134 2.153 ( 0.000 0.000 2.134) 2.134 2.202 ( -0.000 -0.000 4.539) 4.539 2.202 ( 0.000 0.000 4.539) 4.539 2.495 ( 0.000 0.000 -5.767) 5.767 2.495 ( 0.000 0.000 -5.767) 5.767 2.506 ( 0.000 0.000 1.075) 1.075 2.506 ( 0.000 0.000 1.075) 1.075 2.877 ( -0.000 -0.000 -3.872) 3.872 2.877 ( 0.000 0.000 -3.872) 3.872 2.881 ( 0.000 0.000 -0.465) 0.465 2.881 ( 0.000 0.000 -0.465) 0.465 3.038 ( -0.000 -0.000 -0.951) 0.951 3.038 ( 0.000 0.000 -0.951) 0.951 3.070 ( 0.000 0.000 1.605) 1.605 3.070 ( 0.000 0.000 1.605) 1.605 3.142 ( 0.000 0.000 -3.195) 3.195 3.142 ( 0.000 0.000 -3.195) 3.195 3.167 ( -0.000 -0.000 -2.104) 2.104 3.167 ( -0.000 -0.000 -2.104) 2.104 3.285 ( -0.000 -0.000 -2.690) 2.690 3.285 ( 0.000 0.000 -2.690) 2.690 3.536 ( -0.000 -0.000 3.514) 3.514 3.536 ( 0.000 0.000 3.514) 3.514 3.655 ( 0.000 0.000 0.245) 0.245 3.655 ( 0.000 0.000 0.245) 0.245 3.665 ( 0.000 0.000 2.984) 2.984 3.665 ( 0.000 0.000 2.984) 2.984 3.792 ( -0.000 -0.000 1.529) 1.529 3.792 ( 0.000 0.000 1.529) 1.529 3.970 ( -0.000 -0.000 6.573) 6.573 3.970 ( 0.000 0.000 6.573) 6.573 4.033 ( -0.000 -0.000 -4.961) 4.961 4.033 ( 0.000 0.000 -4.961) 4.961 4.774 ( 0.000 0.000 1.191) 1.191 4.774 ( 0.000 0.000 1.191) 1.191 5.282 ( 0.000 0.000 2.719) 2.719 5.282 ( 0.000 0.000 2.719) 2.719 5.500 ( 0.000 0.000 -3.066) 3.066 5.500 ( 0.000 0.000 -3.066) 3.066 6.751 ( -0.000 -0.000 3.278) 3.278 6.751 ( 0.000 0.000 3.278) 3.278 7.331 ( 0.000 0.000 0.191) 0.191 7.331 ( 0.000 0.000 0.191) 0.191 8.307 ( 0.000 0.000 10.531) 10.531 8.307 ( 0.000 0.000 10.531) 10.531 8.708 ( -0.000 -0.000 6.720) 6.720 8.708 ( 0.000 0.000 6.720) 6.720 13.641 ( -0.000 -0.000 2.475) 2.475 13.641 ( 0.000 0.000 2.475) 2.475 13.757 ( 0.000 0.000 -4.336) 4.336 13.757 ( 0.000 0.000 -4.336) 4.336 13.932 ( -0.000 -0.000 -4.916) 4.916 13.932 ( 0.000 0.000 -4.916) 4.916 14.612 ( 0.000 0.000 -2.113) 2.113 14.612 ( 0.000 0.000 -2.113) 2.113 14.894 ( 0.000 0.000 -7.720) 7.720 14.894 ( 0.000 0.000 -7.720) 7.720 15.422 ( 0.000 0.000 1.155) 1.155 15.422 ( 0.000 0.000 1.155) 1.155 15.625 ( -0.000 -0.000 0.176) 0.176 15.625 ( 0.000 0.000 0.176) 0.176 15.827 ( 0.000 0.000 -9.123) 9.123 15.827 ( 0.000 0.000 -9.123) 9.123 ======================= Grid point 125 (31/42) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 0.000 0.000 -5.807) 5.807 0.819 ( -0.000 0.000 -4.743) 4.743 0.819 ( -0.000 0.000 -4.743) 4.743 1.257 ( 0.000 0.000 3.938) 3.938 1.257 ( 0.000 0.000 3.938) 3.938 1.310 ( 0.000 0.000 0.565) 0.565 1.334 ( -0.000 0.000 4.193) 4.193 1.334 ( 0.000 -0.000 4.193) 4.193 1.372 ( 0.000 0.000 -1.326) 1.326 1.450 ( -0.000 -0.000 -2.379) 2.379 1.472 ( -0.000 0.000 -1.587) 1.587 1.472 ( 0.000 0.000 -1.587) 1.587 1.492 ( 0.000 0.000 0.193) 0.193 1.642 ( 0.000 0.000 0.711) 0.711 1.684 ( -0.000 0.000 2.117) 2.117 1.766 ( 0.000 0.000 1.614) 1.614 1.853 ( 0.000 0.000 3.688) 3.688 2.144 ( 0.000 0.000 2.198) 2.198 2.197 ( 0.000 0.000 5.550) 5.550 2.197 ( 0.000 0.000 5.550) 5.550 2.229 ( 0.000 0.000 2.103) 2.103 2.229 ( 0.000 0.000 2.103) 2.103 2.310 ( -0.000 0.000 2.327) 2.327 2.369 ( 0.000 0.000 -2.394) 2.394 2.459 ( -0.000 -0.000 0.522) 0.522 2.459 ( -0.000 -0.000 0.522) 0.522 2.504 ( 0.000 -0.000 -4.452) 4.452 2.523 ( -0.000 0.000 -4.592) 4.592 2.701 ( 0.000 0.000 -0.244) 0.244 2.701 ( 0.000 0.000 -0.244) 0.244 2.764 ( -0.000 -0.000 -1.115) 1.115 2.988 ( 0.000 0.000 -2.892) 2.892 2.988 ( 0.000 0.000 -2.892) 2.892 3.084 ( 0.000 0.000 -3.909) 3.909 3.094 ( -0.000 -0.000 -0.118) 0.118 3.094 ( 0.000 0.000 -0.118) 0.118 3.105 ( 0.000 0.000 -0.770) 0.770 3.140 ( 0.000 0.000 -2.190) 2.190 3.140 ( 0.000 0.000 -2.190) 2.190 3.154 ( 0.000 0.000 -2.660) 2.660 3.196 ( 0.000 0.000 0.660) 0.660 3.280 ( -0.000 0.000 0.053) 0.053 3.280 ( 0.000 0.000 0.053) 0.053 3.323 ( -0.000 0.000 -0.046) 0.046 3.612 ( -0.000 0.000 4.625) 4.625 3.694 ( 0.000 0.000 -3.605) 3.605 3.708 ( -0.000 0.000 3.266) 3.266 3.708 ( 0.000 0.000 3.266) 3.266 3.782 ( -0.000 0.000 0.416) 0.416 3.782 ( -0.000 -0.000 0.416) 0.416 4.061 ( -0.000 -0.000 0.966) 0.966 4.079 ( 0.000 0.000 -1.607) 1.607 4.079 ( -0.000 0.000 -1.607) 1.607 4.117 ( 0.000 0.000 7.453) 7.453 4.605 ( 0.000 0.000 -1.231) 1.231 5.143 ( 0.000 0.000 7.435) 7.435 5.232 ( -0.000 0.000 1.359) 1.359 5.427 ( 0.000 0.000 -3.645) 3.645 5.466 ( 0.000 0.000 -0.863) 0.863 5.466 ( 0.000 0.000 -0.863) 0.863 6.359 ( 0.000 0.000 -0.112) 0.112 7.338 ( 0.000 0.000 0.008) 0.008 7.338 ( 0.000 0.000 0.008) 0.008 7.673 ( 0.000 0.000 7.571) 7.571 8.171 ( -0.000 0.000 -0.264) 0.264 8.332 ( 0.000 0.000 5.838) 5.838 8.332 ( 0.000 0.000 5.838) 5.838 9.307 ( 0.000 0.000 0.517) 0.517 13.655 ( -0.000 -0.000 -1.919) 1.919 13.655 ( 0.000 0.000 -1.919) 1.919 13.663 ( -0.000 0.000 0.465) 0.465 13.693 ( 0.000 0.000 -5.478) 5.478 13.891 ( 0.000 0.000 0.681) 0.681 13.891 ( 0.000 0.000 0.681) 0.681 14.568 ( 0.000 0.000 -1.253) 1.253 14.604 ( -0.000 0.000 1.336) 1.336 14.671 ( -0.000 0.000 -5.206) 5.206 14.933 ( -0.000 0.000 -5.676) 5.676 15.410 ( 0.000 0.000 -0.771) 0.771 15.410 ( -0.000 0.000 -0.771) 0.771 15.493 ( 0.000 0.000 -0.055) 0.055 15.685 ( 0.000 0.000 -2.367) 2.367 15.685 ( 0.000 0.000 -2.367) 2.367 15.730 ( 0.000 0.000 0.180) 0.180 ======================= Grid point 126 (32/42) ======================= q-point: ( 0.25 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.588 0.000 -5.206) 5.239 0.796 ( -1.862 0.000 -4.783) 5.133 0.889 ( 6.465 0.000 -4.196) 7.707 1.251 ( -3.228 0.000 3.372) 4.668 1.266 ( 1.060 0.000 4.659) 4.778 1.303 ( -1.291 0.000 3.487) 3.719 1.316 ( -0.725 0.000 0.333) 0.798 1.332 ( -0.269 0.000 3.906) 3.916 1.362 ( -0.767 0.000 -0.925) 1.202 1.372 ( -4.347 0.000 -0.189) 4.351 1.482 ( 1.828 0.000 0.654) 1.941 1.518 ( 3.688 0.000 -1.068) 3.840 1.557 ( 6.780 0.000 -1.564) 6.958 1.639 ( -3.133 0.000 1.959) 3.695 1.671 ( -0.485 0.000 1.891) 1.952 1.732 ( -1.498 0.000 0.549) 1.596 1.948 ( 5.671 0.000 3.686) 6.763 2.058 ( -5.158 0.000 2.462) 5.716 2.129 ( -3.859 0.000 2.949) 4.857 2.216 ( 0.096 0.000 3.656) 3.658 2.230 ( -0.069 0.000 1.833) 1.834 2.267 ( 0.968 0.000 1.932) 2.161 2.300 ( 0.378 0.000 2.326) 2.357 2.370 ( -0.255 0.000 -2.621) 2.633 2.437 ( -2.707 0.000 -2.375) 3.601 2.444 ( -1.571 0.000 0.476) 1.642 2.508 ( 0.333 0.000 -3.048) 3.066 2.516 ( 0.468 0.000 -1.794) 1.854 2.692 ( 1.305 0.000 -0.474) 1.389 2.712 ( 1.045 0.000 0.342) 1.100 2.802 ( 2.237 0.000 -2.137) 3.094 2.986 ( 0.808 0.000 -1.150) 1.405 2.996 ( 0.454 0.000 -2.575) 2.615 3.038 ( -4.484 0.000 -2.166) 4.980 3.064 ( -1.244 0.000 -3.569) 3.780 3.082 ( -1.801 0.000 -0.259) 1.819 3.097 ( -0.261 0.000 -0.656) 0.706 3.113 ( -2.562 0.000 -2.377) 3.495 3.152 ( 1.571 0.000 -1.601) 2.243 3.210 ( 1.141 0.000 1.153) 1.622 3.256 ( -1.985 0.000 0.213) 1.997 3.262 ( 0.368 0.000 0.562) 0.672 3.328 ( 11.425 0.000 -1.633) 11.541 3.385 ( 5.182 0.000 0.029) 5.182 3.622 ( -4.283 0.000 -0.604) 4.326 3.623 ( 2.223 0.000 4.481) 5.002 3.737 ( -0.908 0.000 2.589) 2.743 3.745 ( -0.892 0.000 2.492) 2.647 3.794 ( 2.436 0.000 -2.235) 3.306 3.806 ( 2.859 0.000 1.337) 3.156 4.008 ( -4.669 0.000 -2.340) 5.223 4.034 ( -3.238 0.000 0.472) 3.272 4.079 ( 0.830 0.000 1.042) 1.332 4.124 ( -0.205 0.000 5.408) 5.412 4.677 ( 6.840 0.000 -0.541) 6.862 5.071 ( -6.915 0.000 5.767) 9.004 5.254 ( 2.024 0.000 1.236) 2.371 5.383 ( -3.373 0.000 -2.009) 3.926 5.465 ( -0.098 0.000 -0.939) 0.944 5.466 ( -0.107 0.000 -1.108) 1.113 6.449 ( 8.505 0.000 0.173) 8.507 7.067 ( -17.813 0.000 1.327) 17.862 7.413 ( 6.918 0.000 0.067) 6.918 7.876 ( 2.009 0.000 4.264) 4.714 7.918 ( -3.676 0.000 2.770) 4.603 8.283 ( -4.722 0.000 5.816) 7.492 8.623 ( 16.790 0.000 3.981) 17.256 9.212 ( -8.735 0.000 1.425) 8.851 13.630 ( -1.196 0.000 -3.315) 3.524 13.631 ( -1.148 0.000 -1.766) 2.107 13.699 ( 2.574 0.000 -0.077) 2.575 13.738 ( 2.883 0.000 -3.081) 4.219 13.861 ( -2.448 0.000 0.822) 2.582 13.880 ( -1.276 0.000 0.481) 1.364 14.584 ( 1.341 0.000 -1.803) 2.247 14.639 ( 3.251 0.000 0.147) 3.255 14.653 ( -1.286 0.000 -4.337) 4.524 14.870 ( -5.260 0.000 -4.479) 6.909 15.440 ( 2.302 0.000 -1.386) 2.687 15.463 ( 4.429 0.000 -1.312) 4.619 15.490 ( -0.188 0.000 -0.502) 0.536 15.653 ( -2.979 0.000 -2.314) 3.772 15.694 ( 0.633 0.000 -2.040) 2.136 15.721 ( -0.736 0.000 0.028) 0.736 ======================= Grid point 127 (33/42) ======================= q-point: (-0.50 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -1.787 0.000 -4.785) 5.108 0.755 ( 1.787 0.000 -4.785) 5.108 1.070 ( -10.105 0.000 -1.792) 10.263 1.070 ( 10.105 0.000 -1.792) 10.263 1.296 ( -1.426 0.000 4.144) 4.383 1.296 ( 1.426 0.000 4.144) 4.383 1.315 ( -1.135 0.000 2.928) 3.140 1.315 ( 1.135 0.000 2.928) 3.140 1.348 ( -0.414 0.000 0.128) 0.433 1.348 ( 0.414 0.000 0.128) 0.433 1.549 ( -4.396 0.000 2.770) 5.196 1.549 ( 4.396 0.000 2.770) 5.196 1.603 ( -4.322 0.000 -0.515) 4.353 1.603 ( 4.322 0.000 -0.515) 4.353 1.703 ( -4.677 0.000 0.867) 4.757 1.703 ( 4.677 0.000 0.867) 4.757 1.977 ( -1.187 0.000 2.095) 2.408 1.977 ( 1.187 0.000 2.095) 2.408 2.180 ( -5.940 0.000 1.710) 6.181 2.180 ( 5.940 0.000 1.710) 6.181 2.225 ( -0.036 0.000 1.842) 1.843 2.225 ( 0.036 0.000 1.842) 1.843 2.351 ( -1.979 0.000 -0.623) 2.075 2.351 ( 1.979 0.000 -0.623) 2.075 2.407 ( -0.787 0.000 -0.982) 1.258 2.407 ( 0.787 0.000 -0.981) 1.258 2.518 ( -0.430 0.000 -1.687) 1.741 2.518 ( 0.430 0.000 -1.687) 1.741 2.726 ( -0.387 0.000 0.284) 0.480 2.726 ( 0.387 0.000 0.284) 0.480 2.894 ( -6.942 0.000 -2.425) 7.354 2.894 ( 6.942 0.000 -2.425) 7.354 3.014 ( -0.789 0.000 -1.177) 1.417 3.014 ( 0.789 0.000 -1.177) 1.417 3.044 ( -0.227 0.000 -2.632) 2.642 3.044 ( 0.227 0.000 -2.632) 2.642 3.089 ( -0.123 0.000 -1.783) 1.787 3.089 ( 0.123 0.000 -1.783) 1.787 3.198 ( -2.485 0.000 0.050) 2.485 3.198 ( 2.485 0.000 0.050) 2.485 3.244 ( -1.163 0.000 0.783) 1.403 3.244 ( 1.163 0.000 0.783) 1.403 3.506 ( -5.292 0.000 0.117) 5.293 3.506 ( 5.292 0.000 0.117) 5.293 3.601 ( -10.268 0.000 1.095) 10.327 3.601 ( 10.268 0.000 1.095) 10.327 3.696 ( -2.916 0.000 4.233) 5.140 3.696 ( 2.916 0.000 4.233) 5.140 3.839 ( -0.872 0.000 -2.921) 3.049 3.839 ( 0.872 0.000 -2.921) 3.049 3.969 ( -1.976 0.000 -0.246) 1.992 3.969 ( 1.976 0.000 -0.246) 1.992 4.105 ( -1.392 0.000 3.385) 3.660 4.105 ( 1.392 0.000 3.385) 3.660 4.873 ( -10.760 0.000 2.159) 10.974 4.873 ( 10.760 0.000 2.159) 10.974 5.311 ( -3.228 0.000 0.353) 3.248 5.311 ( 3.228 0.000 0.353) 3.248 5.464 ( -0.040 0.000 -1.071) 1.071 5.464 ( 0.040 0.000 -1.071) 1.071 6.706 ( -15.475 0.000 0.849) 15.498 6.706 ( 15.475 0.000 0.849) 15.498 7.615 ( -11.962 0.000 0.462) 11.970 7.615 ( 11.962 0.000 0.462) 11.970 8.135 ( -9.360 0.000 5.759) 10.990 8.135 ( 9.360 0.000 5.759) 10.990 8.960 ( -14.654 0.000 3.051) 14.969 8.960 ( 14.654 0.000 3.051) 14.969 13.617 ( -0.062 0.000 -2.756) 2.756 13.617 ( 0.062 0.000 -2.756) 2.756 13.759 ( -2.228 0.000 -0.782) 2.362 13.759 ( 2.228 0.000 -0.782) 2.362 13.839 ( -1.784 0.000 0.346) 1.818 13.839 ( 1.784 0.000 0.346) 1.818 14.617 ( -1.739 0.000 -3.061) 3.521 14.617 ( 1.739 0.000 -3.061) 3.521 14.744 ( -6.066 0.000 -2.115) 6.425 14.744 ( 6.066 0.000 -2.115) 6.425 15.479 ( -1.108 0.000 -1.400) 1.785 15.479 ( 1.108 0.000 -1.400) 1.785 15.567 ( -4.920 0.000 -2.036) 5.325 15.567 ( 4.920 0.000 -2.036) 5.325 15.706 ( -0.579 0.000 -0.909) 1.078 15.706 ( 0.579 0.000 -0.909) 1.078 ======================= Grid point 131 (34/42) ======================= q-point: ( 0.25 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.315 0.315 -5.121) 5.140 0.782 ( -1.444 -1.444 -5.495) 5.862 0.940 ( 4.943 4.943 -2.638) 7.472 1.214 ( -4.014 -4.014 3.241) 6.537 1.284 ( 1.276 1.276 5.080) 5.391 1.302 ( -0.118 -0.118 2.737) 2.742 1.312 ( -0.231 -0.231 0.586) 0.671 1.329 ( -0.111 -0.111 5.080) 5.082 1.354 ( -1.034 -1.034 0.606) 1.583 1.355 ( -0.602 -0.602 -0.688) 1.094 1.510 ( 1.487 1.487 -2.197) 3.042 1.514 ( 0.591 0.591 1.154) 1.425 1.579 ( 1.600 1.600 -0.905) 2.437 1.623 ( -1.834 -1.834 3.327) 4.218 1.690 ( 1.705 1.705 0.803) 2.542 1.703 ( -1.202 -1.202 -0.098) 1.703 2.017 ( -1.728 -1.728 1.646) 2.946 2.021 ( 5.125 5.125 3.214) 7.929 2.159 ( -1.912 -1.912 2.147) 3.453 2.189 ( -0.340 -0.340 4.274) 4.300 2.237 ( -0.002 -0.002 1.901) 1.901 2.240 ( -0.304 -0.304 0.603) 0.740 2.281 ( -1.155 -1.155 2.294) 2.817 2.368 ( -1.824 -1.824 -1.755) 3.120 2.399 ( -1.856 -1.856 -0.978) 2.800 2.432 ( -1.627 -1.627 -4.237) 4.822 2.511 ( 0.500 0.500 0.798) 1.067 2.513 ( 0.261 0.261 -0.865) 0.940 2.691 ( 2.342 2.342 -1.071) 3.481 2.775 ( 2.411 2.411 -1.666) 3.795 2.807 ( 0.722 0.722 -2.323) 2.537 2.980 ( -4.743 -4.743 -2.360) 7.111 2.990 ( 0.003 0.003 -2.910) 2.910 3.016 ( 1.857 1.857 -0.452) 2.665 3.029 ( -1.775 -1.775 -2.645) 3.646 3.076 ( 0.385 0.385 -1.923) 1.999 3.117 ( 0.421 0.421 0.124) 0.608 3.128 ( 0.157 0.157 -1.514) 1.530 3.140 ( -0.537 -0.537 -0.661) 1.007 3.223 ( 0.993 0.993 0.715) 1.576 3.229 ( -1.873 -1.873 0.811) 2.770 3.268 ( -0.543 -0.543 -0.438) 0.883 3.420 ( 7.128 7.128 0.575) 10.097 3.444 ( 6.120 6.120 -0.545) 8.672 3.592 ( -0.789 -0.789 1.375) 1.771 3.668 ( 0.915 0.915 0.910) 1.581 3.712 ( 0.181 0.181 2.990) 3.001 3.755 ( -1.580 -1.580 1.529) 2.708 3.793 ( 0.065 0.065 -0.934) 0.939 3.831 ( 1.551 1.551 1.150) 2.477 3.990 ( -2.315 -2.315 -0.495) 3.311 3.991 ( -2.750 -2.750 -3.603) 5.302 4.086 ( 1.133 1.133 3.134) 3.520 4.133 ( 0.263 0.263 6.175) 6.186 4.705 ( 3.299 3.299 -0.543) 4.697 5.000 ( -6.521 -6.521 4.285) 10.169 5.272 ( 1.580 1.580 1.202) 2.538 5.359 ( -1.934 -1.934 -0.855) 2.865 5.462 ( -0.132 -0.132 -1.033) 1.050 5.465 ( -0.162 -0.162 -1.164) 1.186 6.527 ( 7.352 7.352 0.424) 10.405 7.004 ( -8.754 -8.754 1.714) 12.498 7.335 ( -0.091 -0.091 0.019) 0.131 7.715 ( -12.745 -12.745 1.169) 18.062 8.065 ( 12.058 12.058 5.425) 17.895 8.398 ( 2.406 2.406 5.560) 6.519 8.659 ( 6.829 6.829 3.699) 10.342 9.125 ( -7.974 -7.974 2.114) 11.473 13.623 ( -0.032 -0.032 -1.692) 1.693 13.654 ( 0.794 0.794 -4.073) 4.225 13.682 ( 0.060 0.060 0.961) 0.965 13.777 ( 2.751 2.751 -2.615) 4.688 13.822 ( -3.012 -3.012 0.847) 4.343 13.880 ( -0.649 -0.649 -0.473) 1.032 14.580 ( 0.189 0.189 -1.021) 1.055 14.634 ( -1.541 -1.541 -3.532) 4.150 14.680 ( 3.229 3.229 -1.501) 4.807 14.840 ( -2.896 -2.896 -4.454) 6.050 15.425 ( 0.568 0.568 -0.014) 0.804 15.479 ( -0.897 -0.897 -0.438) 1.342 15.530 ( 3.926 3.926 -2.649) 6.151 15.650 ( -1.108 -1.108 -0.737) 1.732 15.689 ( 0.127 0.127 -3.547) 3.552 15.712 ( -0.666 -0.666 -0.414) 1.028 ======================= Grid point 132 (35/42) ======================= q-point: (-0.50 0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -1.362 -0.519 -5.484) 5.674 0.749 ( 1.362 -0.519 -5.484) 5.674 1.080 ( -7.576 0.912 0.286) 7.636 1.080 ( 7.576 0.912 0.286) 7.636 1.304 ( -0.703 0.590 3.226) 3.354 1.304 ( 0.703 0.590 3.226) 3.354 1.318 ( -1.038 0.228 4.295) 4.424 1.318 ( 1.038 0.228 4.294) 4.424 1.344 ( -0.203 -0.376 0.080) 0.435 1.344 ( 0.203 -0.376 0.080) 0.435 1.535 ( -2.683 -0.987 1.861) 3.411 1.535 ( 2.683 -0.987 1.861) 3.411 1.582 ( -3.355 -2.196 -0.734) 4.076 1.582 ( 3.355 -2.196 -0.734) 4.076 1.713 ( -1.573 1.614 0.471) 2.302 1.713 ( 1.573 1.614 0.471) 2.302 2.027 ( -3.726 4.009 2.037) 5.840 2.027 ( 3.726 4.009 2.037) 5.840 2.175 ( -5.214 -0.589 1.092) 5.360 2.175 ( 5.214 -0.589 1.092) 5.360 2.225 ( -0.934 -0.313 2.560) 2.743 2.225 ( 0.934 -0.313 2.560) 2.743 2.303 ( -2.835 -3.944 1.592) 5.111 2.303 ( 2.835 -3.944 1.592) 5.111 2.397 ( -1.064 -0.498 -3.993) 4.163 2.397 ( 1.064 -0.498 -3.993) 4.163 2.519 ( -0.091 0.437 0.545) 0.705 2.519 ( 0.091 0.437 0.545) 0.705 2.762 ( -2.966 2.557 -1.860) 4.335 2.762 ( 2.966 2.557 -1.860) 4.335 2.869 ( -4.776 -2.039 -2.927) 5.961 2.869 ( 4.776 -2.039 -2.927) 5.961 3.000 ( -0.930 -1.109 -2.783) 3.137 3.000 ( 0.930 -1.109 -2.783) 3.137 3.067 ( -2.470 2.295 0.082) 3.373 3.067 ( 2.470 2.295 0.082) 3.373 3.110 ( -1.723 1.197 -1.167) 2.401 3.110 ( 1.723 1.197 -1.167) 2.401 3.178 ( -2.692 -1.834 0.366) 3.278 3.178 ( 2.692 -1.834 0.366) 3.278 3.247 ( -1.220 0.348 -0.021) 1.269 3.247 ( 1.220 0.348 -0.021) 1.269 3.530 ( -3.951 1.971 0.203) 4.420 3.530 ( 3.951 1.971 0.203) 4.420 3.645 ( -7.727 3.264 1.733) 8.565 3.645 ( 7.727 3.264 1.733) 8.565 3.703 ( -1.577 0.558 3.098) 3.521 3.703 ( 1.577 0.558 3.098) 3.521 3.818 ( -1.969 -1.597 -1.997) 3.227 3.818 ( 1.969 -1.597 -1.997) 3.227 3.958 ( -0.834 -1.243 -2.270) 2.719 3.958 ( 0.834 -1.243 -2.270) 2.719 4.119 ( -1.523 1.410 5.665) 6.033 4.119 ( 1.523 1.410 5.665) 6.033 4.831 ( -8.234 -3.258 1.275) 8.947 4.831 ( 8.234 -3.258 1.275) 8.947 5.314 ( -2.230 0.225 0.701) 2.349 5.314 ( 2.230 0.225 0.701) 2.349 5.462 ( -0.086 -0.176 -1.154) 1.171 5.462 ( 0.086 -0.176 -1.154) 1.171 6.746 ( -12.861 3.333 1.094) 13.331 6.746 ( 12.861 3.333 1.094) 13.331 7.463 ( -10.228 -10.057 0.504) 14.353 7.463 ( 10.228 -10.057 0.504) 14.353 8.300 ( -9.271 11.433 5.319) 15.651 8.300 ( 9.271 11.433 5.319) 15.651 8.899 ( -12.734 -5.277 3.296) 14.173 8.899 ( 12.734 -5.277 3.296) 14.173 13.635 ( -1.143 1.678 -1.813) 2.722 13.635 ( 1.143 1.678 -1.813) 2.722 13.740 ( -3.859 -1.984 -0.255) 4.346 13.740 ( 3.859 -1.984 -0.255) 4.346 13.844 ( -2.637 0.560 -1.492) 3.081 13.844 ( 2.637 0.560 -1.492) 3.081 14.599 ( -1.542 -1.251 -1.847) 2.712 14.599 ( 1.542 -1.251 -1.847) 2.712 14.761 ( -4.171 1.097 -3.377) 5.478 14.761 ( 4.171 1.097 -3.377) 5.478 15.454 ( -1.560 -1.324 -0.161) 2.053 15.454 ( 1.560 -1.324 -0.161) 2.053 15.604 ( -2.943 2.160 -1.739) 4.044 15.604 ( 2.943 2.160 -1.739) 4.044 15.699 ( -0.578 -0.540 -2.201) 2.339 15.699 ( 0.578 -0.540 -2.201) 2.339 ======================= Grid point 139 (36/42) ======================= q-point: (-0.50 -0.50 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 0.000 -6.282) 6.282 0.741 ( 0.000 0.000 -6.282) 6.282 1.095 ( -0.000 -0.000 2.808) 2.808 1.095 ( 0.000 0.000 2.808) 2.808 1.311 ( -0.000 -0.000 2.706) 2.706 1.311 ( 0.000 0.000 2.706) 2.706 1.322 ( 0.000 0.000 5.795) 5.795 1.322 ( 0.000 0.000 5.795) 5.795 1.337 ( 0.000 0.000 -0.458) 0.458 1.337 ( 0.000 0.000 -0.458) 0.458 1.529 ( 0.000 0.000 2.192) 2.192 1.529 ( 0.000 0.000 2.192) 2.192 1.544 ( -0.000 -0.000 -3.568) 3.568 1.544 ( 0.000 0.000 -3.568) 3.568 1.741 ( -0.000 -0.000 1.545) 1.545 1.741 ( -0.000 -0.000 1.545) 1.545 2.096 ( -0.000 -0.000 -1.322) 1.322 2.096 ( 0.000 0.000 -1.322) 1.322 2.178 ( 0.000 0.000 6.555) 6.555 2.178 ( 0.000 0.000 6.555) 6.555 2.180 ( -0.000 -0.000 0.685) 0.685 2.180 ( 0.000 0.000 0.685) 0.685 2.262 ( -0.000 -0.000 1.271) 1.271 2.262 ( 0.000 0.000 1.271) 1.271 2.390 ( 0.000 0.000 -4.069) 4.069 2.390 ( 0.000 0.000 -4.069) 4.069 2.529 ( 0.000 0.000 0.890) 0.890 2.529 ( 0.000 0.000 0.890) 0.890 2.804 ( -0.000 -0.000 -2.946) 2.946 2.804 ( 0.000 0.000 -2.946) 2.946 2.830 ( 0.000 0.000 -3.509) 3.509 2.830 ( 0.000 0.000 -3.509) 3.509 2.986 ( 0.000 0.000 -2.782) 2.782 2.986 ( 0.000 0.000 -2.782) 2.782 3.118 ( -0.000 -0.000 2.460) 2.460 3.118 ( 0.000 0.000 2.460) 2.460 3.123 ( 0.000 0.000 -0.134) 0.134 3.123 ( 0.000 0.000 -0.134) 0.134 3.134 ( -0.000 -0.000 -1.210) 1.210 3.134 ( 0.000 0.000 -1.210) 1.210 3.253 ( -0.000 -0.000 -0.711) 0.711 3.253 ( 0.000 0.000 -0.711) 0.711 3.559 ( -0.000 -0.000 -0.080) 0.080 3.559 ( 0.000 0.000 -0.080) 0.080 3.684 ( 0.000 0.000 2.128) 2.128 3.684 ( 0.000 0.000 2.128) 2.128 3.717 ( 0.000 0.000 2.472) 2.472 3.717 ( 0.000 0.000 2.472) 2.472 3.796 ( -0.000 -0.000 -0.237) 0.237 3.796 ( 0.000 0.000 -0.237) 0.237 3.934 ( -0.000 -0.000 -4.979) 4.979 3.934 ( 0.000 0.000 -4.979) 4.979 4.142 ( -0.000 -0.000 8.071) 8.071 4.142 ( 0.000 0.000 8.071) 8.071 4.785 ( 0.000 0.000 0.141) 0.141 4.785 ( 0.000 0.000 0.141) 0.141 5.317 ( 0.000 0.000 1.015) 1.015 5.317 ( 0.000 0.000 1.015) 1.015 5.459 ( 0.000 0.000 -1.226) 1.226 5.459 ( 0.000 0.000 -1.226) 1.226 6.798 ( -0.000 -0.000 1.523) 1.523 6.798 ( 0.000 0.000 1.523) 1.523 7.333 ( 0.000 0.000 0.032) 0.032 7.333 ( 0.000 0.000 0.032) 0.032 8.461 ( 0.000 0.000 5.264) 5.264 8.461 ( 0.000 0.000 5.264) 5.264 8.808 ( -0.000 -0.000 3.487) 3.487 8.808 ( 0.000 0.000 3.487) 3.487 13.680 ( -0.000 -0.000 1.461) 1.461 13.680 ( 0.000 0.000 1.461) 1.461 13.689 ( 0.000 0.000 -2.443) 2.443 13.689 ( 0.000 0.000 -2.443) 2.443 13.853 ( -0.000 -0.000 -2.963) 2.963 13.853 ( 0.000 0.000 -2.963) 2.963 14.583 ( 0.000 0.000 -0.974) 0.974 14.583 ( 0.000 0.000 -0.974) 0.974 14.774 ( 0.000 0.000 -4.267) 4.267 14.774 ( 0.000 0.000 -4.267) 4.267 15.440 ( 0.000 0.000 0.664) 0.664 15.440 ( 0.000 0.000 0.664) 0.664 15.628 ( 0.000 0.000 0.137) 0.137 15.628 ( 0.000 0.000 0.137) 0.137 15.692 ( -0.000 -0.000 -4.667) 4.667 15.692 ( 0.000 0.000 -4.667) 4.667 ======================= Grid point 150 (37/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 0.768 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 -0.000 0.000) 0.000 1.315 ( -0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.381 ( 0.000 0.000 0.000) 0.000 1.426 ( -0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.649 ( -0.000 0.000 0.000) 0.000 1.707 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.246 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.254 ( -0.000 0.000 0.000) 0.000 2.348 ( -0.000 0.000 0.000) 0.000 2.351 ( -0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.696 ( -0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.957 ( -0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.103 ( -0.000 -0.000 0.001) 0.001 3.103 ( 0.000 0.000 0.001) 0.001 3.103 ( -0.000 -0.000 -0.001) 0.001 3.103 ( 0.000 0.000 -0.001) 0.001 3.126 ( -0.000 0.000 0.000) 0.000 3.219 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.321 ( -0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 -0.000) 0.000 3.770 ( 0.000 0.000 -0.000) 0.000 4.062 ( 0.000 0.000 0.000) 0.000 4.062 ( 0.000 0.000 0.000) 0.000 4.072 ( -0.000 0.000 0.000) 0.000 4.195 ( 0.000 0.000 0.000) 0.000 4.592 ( -0.000 0.000 0.000) 0.000 5.245 ( -0.000 0.000 0.000) 0.000 5.245 ( -0.000 0.000 0.000) 0.000 5.365 ( -0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 5.458 ( 0.000 0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 7.338 ( -0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 8.168 ( 0.000 0.000 0.000) 0.000 8.390 ( 0.000 0.000 0.000) 0.000 8.390 ( -0.000 0.000 0.000) 0.000 9.312 ( -0.000 0.000 0.000) 0.000 13.635 ( 0.000 0.000 0.000) 0.000 13.635 ( 0.000 0.000 0.000) 0.000 13.639 ( 0.000 -0.000 0.000) 0.000 13.668 ( 0.000 -0.000 0.000) 0.000 13.898 ( -0.000 0.000 0.000) 0.000 13.898 ( -0.000 -0.000 0.000) 0.000 14.556 ( -0.000 -0.000 0.000) 0.000 14.618 ( 0.000 0.000 0.000) 0.000 14.619 ( 0.000 0.000 0.000) 0.000 14.876 ( 0.000 -0.000 0.000) 0.000 15.401 ( 0.000 0.000 0.000) 0.000 15.401 ( 0.000 -0.000 0.000) 0.000 15.492 ( 0.000 0.000 0.000) 0.000 15.663 ( 0.000 0.000 0.000) 0.000 15.663 ( -0.000 0.000 0.000) 0.000 15.732 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 152 (38/42) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.925 0.000 0.000) 0.925 0.745 ( -1.876 0.000 0.000) 1.876 0.845 ( 7.209 0.000 0.000) 7.209 1.301 ( -11.045 0.000 0.000) 11.045 1.314 ( 0.595 0.000 -0.000) 0.595 1.316 ( 0.991 0.000 0.000) 0.991 1.323 ( 0.997 0.000 -0.000) 0.997 1.354 ( -0.400 0.000 0.000) 0.400 1.374 ( -0.714 0.000 0.000) 0.714 1.374 ( -0.592 0.000 0.000) 0.592 1.480 ( 3.761 0.000 0.000) 3.761 1.519 ( 2.528 0.000 0.000) 2.528 1.531 ( 8.372 0.000 0.000) 8.372 1.652 ( -1.999 0.000 0.000) 1.999 1.715 ( 2.009 0.000 -0.000) 2.009 1.716 ( -4.967 0.000 0.000) 4.967 1.987 ( 6.161 0.000 0.000) 6.161 2.083 ( -5.422 0.000 0.000) 5.422 2.159 ( -6.005 0.000 0.000) 6.005 2.246 ( -0.630 0.000 0.000) 0.630 2.250 ( -0.503 0.000 0.000) 0.503 2.288 ( 0.751 0.000 0.000) 0.751 2.343 ( -0.529 0.000 0.000) 0.529 2.346 ( -0.442 0.000 0.000) 0.442 2.389 ( -3.198 0.000 0.000) 3.198 2.445 ( -1.507 0.000 0.000) 1.507 2.484 ( 1.318 0.000 0.000) 1.318 2.506 ( 1.011 0.000 0.000) 1.011 2.686 ( 1.612 0.000 0.000) 1.612 2.715 ( 1.263 0.000 0.000) 1.263 2.778 ( 1.654 0.000 0.000) 1.654 2.968 ( 0.987 0.000 0.000) 0.987 2.975 ( 1.585 0.000 0.000) 1.585 3.013 ( -5.181 0.000 0.000) 5.181 3.030 ( -1.280 0.000 0.000) 1.280 3.077 ( -2.156 0.000 0.000) 2.156 3.083 ( -2.117 0.000 0.000) 2.117 3.088 ( -1.004 0.000 0.000) 1.004 3.136 ( 2.622 0.000 0.000) 2.622 3.230 ( 0.602 0.000 0.000) 0.602 3.262 ( -1.686 0.000 0.000) 1.686 3.277 ( -0.651 0.000 0.000) 0.651 3.306 ( 14.163 0.000 0.000) 14.163 3.384 ( 5.200 0.000 0.000) 5.200 3.613 ( -3.830 0.000 0.000) 3.830 3.669 ( 1.706 0.000 0.000) 1.706 3.766 ( 0.338 0.000 0.000) 0.338 3.775 ( 0.414 0.000 0.000) 0.414 3.777 ( 0.437 0.000 0.000) 0.437 3.805 ( 1.536 0.000 0.000) 1.536 3.981 ( -5.724 0.000 0.000) 5.724 4.028 ( -2.826 0.000 0.000) 2.826 4.094 ( 1.813 0.000 0.000) 1.813 4.191 ( -0.976 0.000 0.000) 0.976 4.671 ( 7.721 0.000 0.000) 7.721 5.141 ( -9.294 0.000 0.000) 9.294 5.266 ( 1.838 0.000 0.000) 1.838 5.352 ( -1.262 0.000 0.000) 1.262 5.456 ( -0.149 0.000 0.000) 0.149 5.456 ( -0.150 0.000 0.000) 0.150 6.451 ( 8.750 0.000 0.000) 8.750 7.079 ( -17.743 0.000 0.000) 17.743 7.413 ( 6.992 0.000 0.000) 6.992 7.904 ( -11.747 0.000 0.000) 11.747 7.959 ( 9.587 0.000 0.000) 9.587 8.340 ( -4.735 0.000 0.000) 4.735 8.663 ( 16.450 0.000 0.000) 16.450 9.226 ( -8.010 0.000 0.000) 8.010 13.594 ( -1.137 0.000 0.000) 1.137 13.612 ( -1.461 0.000 0.000) 1.461 13.701 ( 2.506 0.000 0.000) 2.506 13.709 ( 3.703 0.000 0.000) 3.703 13.870 ( -2.359 0.000 0.000) 2.359 13.885 ( -1.487 0.000 0.000) 1.487 14.566 ( 0.856 0.000 0.000) 0.856 14.608 ( -0.868 0.000 0.000) 0.868 14.643 ( 2.498 0.000 0.000) 2.498 14.825 ( -4.312 0.000 0.000) 4.312 15.426 ( 1.998 0.000 0.000) 1.998 15.449 ( 4.081 0.000 0.000) 4.081 15.486 ( -0.576 0.000 0.000) 0.576 15.631 ( -2.939 0.000 0.000) 2.939 15.675 ( 0.989 0.000 0.000) 0.989 15.721 ( -0.924 0.000 0.000) 0.924 ======================= Grid point 154 (39/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -1.807 0.000 0.000) 1.807 0.703 ( 1.807 0.000 0.000) 1.807 1.052 ( -11.738 0.000 0.000) 11.738 1.052 ( 11.738 0.000 0.000) 11.738 1.324 ( -0.383 0.000 0.000) 0.383 1.324 ( 0.383 0.000 0.000) 0.383 1.351 ( -1.363 0.000 0.000) 1.363 1.351 ( 1.363 0.000 0.000) 1.363 1.358 ( -0.854 0.000 0.000) 0.854 1.358 ( 0.854 0.000 0.000) 0.854 1.573 ( -4.646 0.000 0.000) 4.646 1.573 ( 4.646 0.000 0.000) 4.646 1.602 ( -5.158 0.000 0.000) 5.158 1.602 ( 5.158 0.000 0.000) 5.158 1.711 ( -5.594 0.000 0.000) 5.594 1.711 ( 5.594 0.000 0.000) 5.594 2.000 ( -0.465 0.000 0.000) 0.465 2.000 ( 0.465 0.000 0.000) 0.465 2.199 ( -6.983 0.000 0.000) 6.983 2.199 ( 6.983 0.000 0.000) 6.983 2.239 ( -0.172 0.000 0.000) 0.172 2.239 ( 0.172 0.000 0.000) 0.172 2.338 ( -0.175 0.000 0.000) 0.175 2.338 ( 0.175 0.000 0.000) 0.175 2.400 ( -2.450 0.000 0.000) 2.450 2.400 ( 2.450 0.000 0.000) 2.450 2.509 ( -0.723 0.000 0.000) 0.723 2.509 ( 0.723 0.000 0.000) 0.723 2.726 ( -0.610 0.000 0.000) 0.610 2.726 ( 0.610 0.000 0.000) 0.610 2.868 ( -7.260 0.000 0.000) 7.260 2.868 ( 7.260 0.000 0.000) 7.260 2.993 ( -1.072 0.000 0.000) 1.072 2.993 ( 1.072 0.000 0.000) 1.072 3.027 ( -2.151 0.000 0.000) 2.151 3.027 ( 2.151 0.000 0.000) 2.151 3.066 ( -0.621 0.000 0.000) 0.621 3.066 ( 0.621 0.000 0.000) 0.621 3.198 ( -3.009 0.000 0.000) 3.009 3.198 ( 3.009 0.000 0.000) 3.009 3.259 ( -0.944 0.000 0.000) 0.944 3.259 ( 0.944 0.000 0.000) 0.944 3.507 ( -5.916 0.000 0.000) 5.916 3.507 ( 5.916 0.000 0.000) 5.916 3.615 ( -12.265 0.000 0.000) 12.265 3.615 ( 12.265 0.000 0.000) 12.265 3.758 ( -0.283 0.000 0.000) 0.283 3.758 ( 0.283 0.000 0.000) 0.283 3.781 ( -0.054 0.000 -0.000) 0.054 3.781 ( 0.054 0.000 -0.000) 0.054 3.962 ( -2.837 0.000 0.000) 2.837 3.962 ( 2.837 0.000 0.000) 2.837 4.147 ( -2.839 0.000 0.000) 2.839 4.147 ( 2.839 0.000 0.000) 2.839 4.897 ( -12.591 0.000 0.000) 12.591 4.897 ( 12.591 0.000 0.000) 12.591 5.313 ( -2.306 0.000 0.000) 2.306 5.313 ( 2.306 0.000 0.000) 2.306 5.454 ( -0.003 0.000 0.000) 0.003 5.454 ( 0.003 0.000 0.000) 0.003 6.714 ( -15.799 0.000 0.000) 15.799 6.714 ( 15.799 0.000 0.000) 15.799 7.619 ( -12.235 0.000 0.000) 12.235 7.619 ( 12.235 0.000 0.000) 12.235 8.192 ( -9.361 0.000 0.000) 9.361 8.192 ( 9.361 0.000 0.000) 9.361 8.990 ( -13.986 0.000 0.000) 13.986 8.990 ( 13.986 0.000 0.000) 13.986 13.589 ( -0.533 0.000 0.000) 0.533 13.589 ( 0.533 0.000 0.000) 0.533 13.752 ( -1.150 0.000 0.000) 1.150 13.752 ( 1.150 0.000 0.000) 1.150 13.843 ( -1.342 0.000 0.000) 1.342 13.843 ( 1.342 0.000 0.000) 1.342 14.587 ( -1.049 0.000 0.000) 1.049 14.587 ( 1.049 0.000 0.000) 1.049 14.722 ( -4.833 0.000 0.000) 4.833 14.722 ( 4.833 0.000 0.000) 4.833 15.465 ( -1.443 0.000 0.000) 1.443 15.465 ( 1.443 0.000 0.000) 1.443 15.547 ( -4.717 0.000 0.000) 4.717 15.547 ( 4.717 0.000 0.000) 4.717 15.698 ( -1.156 0.000 0.000) 1.156 15.698 ( 1.156 0.000 0.000) 1.156 ======================= Grid point 162 (40/42) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.209 0.209 0.000) 0.295 0.722 ( -1.771 -1.771 0.000) 2.505 0.912 ( 6.153 6.153 0.000) 8.702 1.255 ( -5.640 -5.640 0.000) 7.977 1.315 ( 0.350 0.350 -0.000) 0.495 1.325 ( 0.481 0.481 0.000) 0.680 1.338 ( 0.975 0.975 0.000) 1.379 1.350 ( 0.085 0.085 0.000) 0.120 1.362 ( -0.563 -0.563 0.000) 0.796 1.387 ( 0.260 0.260 0.000) 0.368 1.477 ( 1.003 1.003 0.000) 1.419 1.525 ( 0.983 0.983 0.000) 1.390 1.567 ( 3.389 3.389 0.000) 4.793 1.667 ( -4.086 -4.086 0.000) 5.779 1.691 ( -0.406 -0.406 0.000) 0.575 1.698 ( 1.914 1.914 0.000) 2.706 2.034 ( -2.183 -2.183 0.000) 3.087 2.051 ( 4.944 4.944 0.000) 6.992 2.181 ( -3.252 -3.252 0.000) 4.599 2.230 ( -0.978 -0.978 0.000) 1.384 2.245 ( 0.129 0.129 0.000) 0.183 2.255 ( -0.036 -0.036 0.000) 0.050 2.337 ( -0.519 -0.519 0.000) 0.734 2.344 ( -0.161 -0.161 0.000) 0.228 2.352 ( -2.844 -2.844 -0.000) 4.021 2.401 ( -3.045 -3.045 0.000) 4.306 2.507 ( 1.460 1.460 0.000) 2.065 2.523 ( 0.816 0.816 0.000) 1.154 2.679 ( 1.510 1.510 0.000) 2.135 2.755 ( 1.756 1.756 0.000) 2.483 2.781 ( 0.459 0.459 0.000) 0.650 2.955 ( -5.419 -5.419 0.000) 7.663 2.959 ( 0.002 0.002 0.000) 0.003 3.002 ( -1.711 -1.711 0.000) 2.419 3.012 ( 2.419 2.419 0.000) 3.421 3.050 ( 0.947 0.947 0.000) 1.340 3.114 ( 0.352 0.352 0.000) 0.498 3.119 ( 0.802 0.802 0.000) 1.135 3.130 ( -0.043 -0.043 0.000) 0.061 3.237 ( 0.511 0.511 0.000) 0.723 3.240 ( -1.903 -1.903 0.000) 2.692 3.269 ( -0.638 -0.638 0.000) 0.902 3.429 ( 10.572 10.572 0.000) 14.951 3.434 ( 4.203 4.203 0.000) 5.944 3.598 ( -1.759 -1.759 -0.000) 2.488 3.680 ( 1.347 1.347 0.000) 1.905 3.755 ( -0.463 -0.463 0.000) 0.655 3.763 ( -0.236 -0.236 -0.000) 0.334 3.781 ( -0.188 -0.188 0.000) 0.265 3.843 ( 0.843 0.843 0.000) 1.192 3.949 ( -3.870 -3.870 0.000) 5.473 3.978 ( -2.711 -2.711 0.000) 3.834 4.119 ( 2.422 2.422 0.000) 3.426 4.206 ( 0.574 0.574 0.000) 0.812 4.699 ( 3.544 3.544 0.000) 5.012 5.049 ( -8.139 -8.139 0.000) 11.510 5.283 ( 1.503 1.503 0.000) 2.125 5.345 ( -0.716 -0.716 0.000) 1.013 5.453 ( -0.192 -0.192 0.000) 0.272 5.454 ( -0.195 -0.195 0.000) 0.276 6.531 ( 7.574 7.574 0.000) 10.711 7.020 ( -8.738 -8.738 0.000) 12.358 7.335 ( -0.086 -0.086 0.000) 0.121 7.725 ( -12.933 -12.933 0.000) 18.290 8.119 ( 11.869 11.869 0.000) 16.786 8.453 ( 2.291 2.291 0.000) 3.240 8.696 ( 6.716 6.716 0.000) 9.498 9.146 ( -7.418 -7.418 0.000) 10.491 13.606 ( 0.066 0.066 0.000) 0.094 13.614 ( 0.965 0.965 0.000) 1.364 13.692 ( 0.286 0.286 0.000) 0.405 13.751 ( 2.866 2.866 0.000) 4.054 13.831 ( -3.108 -3.108 0.000) 4.395 13.875 ( -1.235 -1.235 0.000) 1.746 14.568 ( 0.272 0.272 0.000) 0.385 14.599 ( -0.791 -0.791 0.000) 1.119 14.667 ( 2.191 2.191 0.000) 3.098 14.795 ( -2.656 -2.656 0.000) 3.756 15.425 ( 0.852 0.852 0.000) 1.205 15.476 ( -0.827 -0.827 0.000) 1.170 15.504 ( 3.679 3.679 0.000) 5.203 15.643 ( -0.626 -0.626 0.000) 0.886 15.654 ( -0.310 -0.310 0.000) 0.438 15.709 ( -1.063 -1.063 0.000) 1.503 ======================= Grid point 164 (41/42) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( -1.124 -1.172 0.000) 1.624 0.689 ( 1.124 -1.172 0.000) 1.624 1.082 ( -9.287 2.707 0.000) 9.673 1.082 ( 9.287 2.707 0.000) 9.673 1.326 ( -0.552 0.225 0.000) 0.596 1.326 ( 0.552 0.225 0.000) 0.596 1.347 ( -0.788 -0.377 0.000) 0.874 1.347 ( 0.788 -0.377 0.000) 0.874 1.375 ( -1.274 1.375 0.000) 1.875 1.375 ( 1.274 1.375 0.000) 1.875 1.549 ( -4.343 -3.231 0.000) 5.413 1.549 ( 4.343 -3.231 0.000) 5.413 1.577 ( -3.851 -1.954 0.000) 4.318 1.577 ( 3.851 -1.954 0.000) 4.318 1.717 ( -2.191 2.117 0.000) 3.047 1.717 ( 2.191 2.117 0.000) 3.047 2.047 ( -4.547 3.161 0.000) 5.538 2.047 ( 4.547 3.161 0.000) 5.538 2.186 ( -5.379 -0.856 0.000) 5.446 2.186 ( 5.379 -0.856 0.000) 5.446 2.249 ( -0.324 0.477 0.000) 0.576 2.249 ( 0.324 0.477 0.000) 0.577 2.336 ( -0.402 0.084 0.000) 0.411 2.336 ( 0.402 0.084 0.000) 0.411 2.341 ( -2.314 -4.303 -0.000) 4.886 2.341 ( 2.314 -4.303 0.000) 4.886 2.528 ( -0.415 1.083 0.000) 1.160 2.528 ( 0.415 1.083 0.000) 1.160 2.740 ( -2.732 1.321 0.000) 3.034 2.740 ( 2.732 1.321 0.000) 3.034 2.837 ( -4.789 -2.484 0.000) 5.396 2.837 ( 4.790 -2.484 0.000) 5.396 2.971 ( -1.096 -1.152 0.000) 1.590 2.971 ( 1.096 -1.152 0.000) 1.590 3.068 ( -2.657 2.855 0.000) 3.900 3.068 ( 2.657 2.855 0.000) 3.900 3.094 ( -2.648 2.000 0.000) 3.318 3.094 ( 2.648 2.000 0.000) 3.318 3.183 ( -3.187 -1.511 0.000) 3.527 3.183 ( 3.187 -1.511 0.000) 3.527 3.253 ( -0.812 -0.392 0.000) 0.902 3.253 ( 0.812 -0.392 0.000) 0.902 3.531 ( -4.411 1.842 0.000) 4.780 3.531 ( 4.411 1.842 0.000) 4.780 3.667 ( -8.272 3.922 0.000) 9.154 3.667 ( 8.272 3.922 0.000) 9.154 3.754 ( -3.069 0.190 0.000) 3.075 3.754 ( 3.069 0.190 0.000) 3.075 3.770 ( -0.688 -0.892 -0.000) 1.127 3.770 ( 0.688 -0.892 -0.000) 1.127 3.933 ( -1.754 -2.931 0.000) 3.416 3.933 ( 1.754 -2.931 0.000) 3.416 4.182 ( -2.795 2.979 0.000) 4.085 4.182 ( 2.796 2.979 0.000) 4.085 4.845 ( -9.772 -4.112 0.000) 10.602 4.845 ( 9.772 -4.112 0.000) 10.602 5.320 ( -1.676 0.509 0.000) 1.751 5.320 ( 1.676 0.509 0.000) 1.751 5.451 ( -0.063 -0.235 0.000) 0.243 5.451 ( 0.063 -0.235 0.000) 0.243 6.757 ( -13.219 3.556 0.000) 13.689 6.757 ( 13.219 3.556 0.000) 13.689 7.468 ( -10.542 -10.242 0.000) 14.698 7.468 ( 10.542 -10.242 0.000) 14.698 8.352 ( -9.273 11.266 0.000) 14.592 8.352 ( 9.273 11.266 0.000) 14.592 8.931 ( -12.281 -5.090 0.000) 13.294 8.931 ( 12.281 -5.090 0.000) 13.294 13.614 ( -0.655 2.302 0.000) 2.394 13.614 ( 0.655 2.302 0.000) 2.394 13.739 ( -3.627 -1.574 0.000) 3.954 13.739 ( 3.627 -1.574 0.000) 3.954 13.830 ( -2.860 -0.738 0.000) 2.954 13.830 ( 2.860 -0.738 0.000) 2.954 14.580 ( -0.838 -0.520 0.000) 0.986 14.580 ( 0.838 -0.520 0.000) 0.986 14.728 ( -3.389 0.368 0.000) 3.409 14.728 ( 3.389 0.368 0.000) 3.409 15.453 ( -1.389 -0.629 0.000) 1.525 15.453 ( 1.389 -0.629 0.000) 1.525 15.583 ( -3.627 2.580 0.000) 4.451 15.583 ( 3.627 2.580 0.000) 4.451 15.681 ( -1.477 -1.511 0.000) 2.113 15.681 ( 1.477 -1.511 0.000) 2.113 ======================= Grid point 178 (42/42) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.000 0.000 0.000) 0.000 0.672 ( 0.000 0.000 0.000) 0.000 1.125 ( -0.000 -0.000 0.000) 0.000 1.125 ( 0.000 0.000 0.000) 0.000 1.332 ( -0.000 -0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.494 ( 0.000 0.000 0.000) 0.000 1.549 ( -0.000 -0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.758 ( -0.000 -0.000 0.000) 0.000 1.758 ( -0.000 -0.000 0.000) 0.000 2.082 ( -0.000 -0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.185 ( -0.000 -0.000 0.000) 0.000 2.185 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 -0.000) 0.000 2.540 ( 0.000 0.000 -0.000) 0.000 2.774 ( -0.000 -0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.121 ( -0.000 -0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.122 ( -0.000 -0.000 0.000) 0.000 3.122 ( 0.000 0.000 0.000) 0.000 3.144 ( -0.000 -0.000 0.000) 0.000 3.144 ( -0.000 -0.000 0.000) 0.000 3.248 ( -0.000 -0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.707 ( -0.000 -0.000 0.000) 0.000 3.707 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.868 ( -0.000 -0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 5.326 ( 0.000 0.000 0.000) 0.000 5.448 ( 0.000 0.000 0.000) 0.000 5.448 ( 0.000 0.000 0.000) 0.000 6.812 ( -0.000 -0.000 0.000) 0.000 6.812 ( 0.000 0.000 0.000) 0.000 7.333 ( 0.000 0.000 0.000) 0.000 7.333 ( 0.000 0.000 0.000) 0.000 8.513 ( 0.000 0.000 0.000) 0.000 8.513 ( 0.000 0.000 0.000) 0.000 8.843 ( -0.000 -0.000 0.000) 0.000 8.843 ( 0.000 0.000 0.000) 0.000 13.665 ( 0.000 0.000 0.000) 0.000 13.665 ( 0.000 0.000 0.000) 0.000 13.695 ( -0.000 -0.000 0.000) 0.000 13.695 ( 0.000 0.000 0.000) 0.000 13.823 ( -0.000 -0.000 0.000) 0.000 13.823 ( 0.000 0.000 0.000) 0.000 14.573 ( 0.000 0.000 0.000) 0.000 14.573 ( 0.000 0.000 0.000) 0.000 14.732 ( 0.000 0.000 0.000) 0.000 14.732 ( 0.000 0.000 0.000) 0.000 15.447 ( 0.000 0.000 0.000) 0.000 15.447 ( 0.000 0.000 0.000) 0.000 15.630 ( 0.000 0.000 0.000) 0.000 15.630 ( 0.000 0.000 0.000) 0.000 15.646 ( -0.000 -0.000 0.000) 0.000 15.646 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/16128 10.0 153.386 153.386 175.559 0.000 0.000 0.000 3/16128 20.0 35.280 35.280 40.580 0.000 0.000 0.000 3/16128 30.0 14.592 14.592 17.004 0.000 0.000 0.000 3/16128 40.0 8.309 8.309 9.723 0.000 0.000 0.000 3/16128 50.0 5.673 5.673 6.653 0.000 0.000 0.000 3/16128 60.0 4.299 4.299 5.054 0.000 0.000 0.000 3/16128 70.0 3.473 3.473 4.093 0.000 0.000 0.000 3/16128 80.0 2.925 2.925 3.454 0.000 0.000 0.000 3/16128 90.0 2.533 2.533 2.997 0.000 0.000 0.000 3/16128 100.0 2.238 2.238 2.653 0.000 0.000 0.000 3/16128 110.0 2.008 2.008 2.383 0.000 0.000 0.000 3/16128 120.0 1.822 1.822 2.166 0.000 0.000 0.000 3/16128 130.0 1.669 1.669 1.986 0.000 0.000 0.000 3/16128 140.0 1.541 1.541 1.835 0.000 0.000 0.000 3/16128 150.0 1.431 1.431 1.706 0.000 0.000 0.000 3/16128 160.0 1.337 1.337 1.594 0.000 0.000 0.000 3/16128 170.0 1.254 1.254 1.497 0.000 0.000 0.000 3/16128 180.0 1.181 1.181 1.411 0.000 0.000 0.000 3/16128 190.0 1.117 1.117 1.335 0.000 0.000 0.000 3/16128 200.0 1.059 1.059 1.267 0.000 0.000 0.000 3/16128 210.0 1.007 1.007 1.206 0.000 0.000 0.000 3/16128 220.0 0.960 0.960 1.150 0.000 0.000 0.000 3/16128 230.0 0.918 0.918 1.099 0.000 0.000 0.000 3/16128 240.0 0.879 0.879 1.053 0.000 0.000 0.000 3/16128 250.0 0.843 0.843 1.011 0.000 0.000 0.000 3/16128 260.0 0.810 0.810 0.972 0.000 0.000 0.000 3/16128 270.0 0.779 0.779 0.935 0.000 0.000 0.000 3/16128 280.0 0.751 0.751 0.902 0.000 0.000 0.000 3/16128 290.0 0.725 0.725 0.871 0.000 0.000 0.000 3/16128 300.0 0.701 0.701 0.842 0.000 0.000 0.000 3/16128 310.0 0.678 0.678 0.815 0.000 0.000 0.000 3/16128 320.0 0.656 0.656 0.789 0.000 0.000 0.000 3/16128 330.0 0.636 0.636 0.765 0.000 0.000 0.000 3/16128 340.0 0.618 0.618 0.743 0.000 0.000 0.000 3/16128 350.0 0.600 0.600 0.722 0.000 0.000 0.000 3/16128 360.0 0.583 0.583 0.702 0.000 0.000 0.000 3/16128 370.0 0.567 0.567 0.683 0.000 0.000 0.000 3/16128 380.0 0.552 0.552 0.665 0.000 0.000 0.000 3/16128 390.0 0.538 0.538 0.648 0.000 0.000 0.000 3/16128 400.0 0.524 0.524 0.632 0.000 0.000 0.000 3/16128 410.0 0.512 0.512 0.616 0.000 0.000 0.000 3/16128 420.0 0.499 0.499 0.602 0.000 0.000 0.000 3/16128 430.0 0.488 0.488 0.588 0.000 0.000 0.000 3/16128 440.0 0.477 0.477 0.574 0.000 0.000 0.000 3/16128 450.0 0.466 0.466 0.562 0.000 0.000 0.000 3/16128 460.0 0.456 0.456 0.550 0.000 0.000 0.000 3/16128 470.0 0.446 0.446 0.538 0.000 0.000 0.000 3/16128 480.0 0.437 0.437 0.527 0.000 0.000 0.000 3/16128 490.0 0.428 0.428 0.516 0.000 0.000 0.000 3/16128 500.0 0.419 0.419 0.506 0.000 0.000 0.000 3/16128 510.0 0.411 0.411 0.496 0.000 0.000 0.000 3/16128 520.0 0.403 0.403 0.486 0.000 0.000 0.000 3/16128 530.0 0.396 0.396 0.477 0.000 0.000 0.000 3/16128 540.0 0.388 0.388 0.468 0.000 0.000 0.000 3/16128 550.0 0.381 0.381 0.460 0.000 0.000 0.000 3/16128 560.0 0.374 0.374 0.452 0.000 0.000 0.000 3/16128 570.0 0.368 0.368 0.444 0.000 0.000 0.000 3/16128 580.0 0.362 0.362 0.436 0.000 0.000 0.000 3/16128 590.0 0.355 0.355 0.429 0.000 0.000 0.000 3/16128 600.0 0.349 0.349 0.422 0.000 0.000 0.000 3/16128 610.0 0.344 0.344 0.415 0.000 0.000 0.000 3/16128 620.0 0.338 0.338 0.408 0.000 0.000 0.000 3/16128 630.0 0.333 0.333 0.402 0.000 0.000 0.000 3/16128 640.0 0.328 0.328 0.395 0.000 0.000 0.000 3/16128 650.0 0.323 0.323 0.389 0.000 0.000 0.000 3/16128 660.0 0.318 0.318 0.384 0.000 0.000 0.000 3/16128 670.0 0.313 0.313 0.378 0.000 0.000 0.000 3/16128 680.0 0.308 0.308 0.372 0.000 0.000 0.000 3/16128 690.0 0.304 0.304 0.367 0.000 0.000 0.000 3/16128 700.0 0.300 0.300 0.362 0.000 0.000 0.000 3/16128 710.0 0.295 0.295 0.357 0.000 0.000 0.000 3/16128 720.0 0.291 0.291 0.352 0.000 0.000 0.000 3/16128 730.0 0.287 0.287 0.347 0.000 0.000 0.000 3/16128 740.0 0.283 0.283 0.342 0.000 0.000 0.000 3/16128 750.0 0.280 0.280 0.338 0.000 0.000 0.000 3/16128 760.0 0.276 0.276 0.333 0.000 0.000 0.000 3/16128 770.0 0.272 0.272 0.329 0.000 0.000 0.000 3/16128 780.0 0.269 0.269 0.325 0.000 0.000 0.000 3/16128 790.0 0.265 0.265 0.321 0.000 0.000 0.000 3/16128 800.0 0.262 0.262 0.317 0.000 0.000 0.000 3/16128 810.0 0.259 0.259 0.313 0.000 0.000 0.000 3/16128 820.0 0.256 0.256 0.309 0.000 0.000 0.000 3/16128 830.0 0.253 0.253 0.305 0.000 0.000 0.000 3/16128 840.0 0.250 0.250 0.302 0.000 0.000 0.000 3/16128 850.0 0.247 0.247 0.298 0.000 0.000 0.000 3/16128 860.0 0.244 0.244 0.295 0.000 0.000 0.000 3/16128 870.0 0.241 0.241 0.291 0.000 0.000 0.000 3/16128 880.0 0.238 0.238 0.288 0.000 0.000 0.000 3/16128 890.0 0.236 0.236 0.285 0.000 0.000 0.000 3/16128 900.0 0.233 0.233 0.282 0.000 0.000 0.000 3/16128 910.0 0.230 0.230 0.278 0.000 0.000 0.000 3/16128 920.0 0.228 0.228 0.275 0.000 0.000 0.000 3/16128 930.0 0.226 0.226 0.272 0.000 0.000 0.000 3/16128 940.0 0.223 0.223 0.270 0.000 0.000 0.000 3/16128 950.0 0.221 0.221 0.267 0.000 0.000 0.000 3/16128 960.0 0.218 0.218 0.264 0.000 0.000 0.000 3/16128 970.0 0.216 0.216 0.261 0.000 0.000 0.000 3/16128 980.0 0.214 0.214 0.259 0.000 0.000 0.000 3/16128 990.0 0.212 0.212 0.256 0.000 0.000 0.000 3/16128 1000.0 0.210 0.210 0.253 0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m4412.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:18:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|