----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 22:49:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.611826940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.679318520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.549515719999999 Atomic positions (fractional): *1 Ba 0.74862740689177 0.25000000000000 0.35367966718240 137.327 2 Ba 0.75137259310823 0.75000000000000 0.85367966718240 137.327 3 Ba 0.24862740689177 0.25000000000000 0.14632033281760 137.327 4 Ba 0.25137259310823 0.75000000000000 0.64632033281760 137.327 *5 La 0.92692889546961 0.25000000000000 0.61480644899157 138.905 *6 La 0.91514726729878 0.25000000000000 0.11116867115149 138.905 7 La 0.58485273270122 0.75000000000000 0.61116867115149 138.905 8 La 0.57307110453039 0.75000000000000 0.11480644899157 138.905 9 La 0.42692889546961 0.25000000000000 0.88519355100843 138.905 10 La 0.41514726729878 0.25000000000000 0.38883132884851 138.905 11 La 0.08485273270122 0.75000000000000 0.88883132884851 138.905 12 La 0.07307110453039 0.75000000000000 0.38519355100843 138.905 *13 O 0.99047489920443 0.75000000000000 0.71683995367050 15.999 *14 O 0.93291358667712 0.25000000000000 0.92236380103016 15.999 *15 O 0.87320965018208 0.75000000000000 0.48453357338397 15.999 *16 O 0.78536307236096 0.75000000000000 0.17812408365742 15.999 17 O 0.71463692763904 0.25000000000000 0.67812408365742 15.999 18 O 0.62679034981792 0.25000000000000 0.98453357338396 15.999 19 O 0.56708641332288 0.75000000000000 0.42236380103016 15.999 20 O 0.50952510079557 0.25000000000000 0.21683995367050 15.999 21 O 0.49047489920443 0.75000000000000 0.78316004632950 15.999 22 O 0.43291358667712 0.25000000000000 0.57763619896984 15.999 23 O 0.37320965018208 0.75000000000000 0.01546642661603 15.999 24 O 0.28536307236096 0.75000000000000 0.32187591634258 15.999 25 O 0.21463692763904 0.25000000000000 0.82187591634258 15.999 26 O 0.12679034981792 0.25000000000000 0.51546642661604 15.999 27 O 0.06708641332288 0.75000000000000 0.07763619896984 15.999 28 O 0.00952510079557 0.25000000000000 0.28316004632950 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.611826940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.679318520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.549515719999999 Atomic positions (fractional): *1 Ba 0.74862740689177 0.25000000000000 0.35367966718240 137.327 > 1 2 Ba 0.75137259310823 0.75000000000000 0.85367966718240 137.327 > 2 3 Ba 0.24862740689177 0.25000000000000 0.14632033281760 137.327 > 3 4 Ba 0.25137259310823 0.75000000000000 0.64632033281760 137.327 > 4 *5 La 0.92692889546961 0.25000000000000 0.61480644899157 138.905 > 5 *6 La 0.91514726729878 0.25000000000000 0.11116867115149 138.905 > 6 7 La 0.58485273270122 0.75000000000000 0.61116867115149 138.905 > 7 8 La 0.57307110453039 0.75000000000000 0.11480644899157 138.905 > 8 9 La 0.42692889546961 0.25000000000000 0.88519355100843 138.905 > 9 10 La 0.41514726729878 0.25000000000000 0.38883132884851 138.905 > 10 11 La 0.08485273270122 0.75000000000000 0.88883132884851 138.905 > 11 12 La 0.07307110453039 0.75000000000000 0.38519355100843 138.905 > 12 *13 O 0.99047489920443 0.75000000000000 0.71683995367050 15.999 > 13 *14 O 0.93291358667712 0.25000000000000 0.92236380103016 15.999 > 14 *15 O 0.87320965018208 0.75000000000000 0.48453357338397 15.999 > 15 *16 O 0.78536307236096 0.75000000000000 0.17812408365742 15.999 > 16 17 O 0.71463692763904 0.25000000000000 0.67812408365742 15.999 > 17 18 O 0.62679034981792 0.25000000000000 0.98453357338396 15.999 > 18 19 O 0.56708641332288 0.75000000000000 0.42236380103016 15.999 > 19 20 O 0.50952510079557 0.25000000000000 0.21683995367050 15.999 > 20 21 O 0.49047489920443 0.75000000000000 0.78316004632950 15.999 > 21 22 O 0.43291358667712 0.25000000000000 0.57763619896984 15.999 > 22 23 O 0.37320965018208 0.75000000000000 0.01546642661603 15.999 > 23 24 O 0.28536307236096 0.75000000000000 0.32187591634258 15.999 > 24 25 O 0.21463692763904 0.25000000000000 0.82187591634258 15.999 > 25 26 O 0.12679034981792 0.25000000000000 0.51546642661604 15.999 > 26 27 O 0.06708641332288 0.75000000000000 0.07763619896984 15.999 > 27 28 O 0.00952510079557 0.25000000000000 0.28316004632950 15.999 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.611826940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.037955560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.549515719999999 Atomic positions (fractional): *1 Ba 0.74862740689177 0.08333333333333 0.35367966718240 137.327 > 1 2 Ba 0.74862740689177 0.41666666666667 0.35367966718240 137.327 > 1 3 Ba 0.74862740689177 0.75000000000000 0.35367966718240 137.327 > 1 4 Ba 0.75137259310823 0.25000000000000 0.85367966718240 137.327 > 2 5 Ba 0.75137259310823 0.58333333333333 0.85367966718240 137.327 > 2 6 Ba 0.75137259310823 0.91666666666667 0.85367966718240 137.327 > 2 7 Ba 0.24862740689177 0.08333333333333 0.14632033281760 137.327 > 3 8 Ba 0.24862740689177 0.41666666666667 0.14632033281760 137.327 > 3 9 Ba 0.24862740689177 0.75000000000000 0.14632033281760 137.327 > 3 10 Ba 0.25137259310823 0.25000000000000 0.64632033281760 137.327 > 4 11 Ba 0.25137259310823 0.58333333333333 0.64632033281760 137.327 > 4 12 Ba 0.25137259310823 0.91666666666667 0.64632033281760 137.327 > 4 *13 La 0.92692889546961 0.08333333333333 0.61480644899157 138.905 > 5 14 La 0.92692889546961 0.41666666666667 0.61480644899157 138.905 > 5 15 La 0.92692889546961 0.75000000000000 0.61480644899157 138.905 > 5 *16 La 0.91514726729878 0.08333333333333 0.11116867115149 138.905 > 6 17 La 0.91514726729878 0.41666666666667 0.11116867115149 138.905 > 6 18 La 0.91514726729878 0.75000000000000 0.11116867115149 138.905 > 6 19 La 0.58485273270122 0.25000000000000 0.61116867115149 138.905 > 7 20 La 0.58485273270122 0.58333333333333 0.61116867115149 138.905 > 7 21 La 0.58485273270122 0.91666666666667 0.61116867115149 138.905 > 7 22 La 0.57307110453039 0.25000000000000 0.11480644899157 138.905 > 8 23 La 0.57307110453039 0.58333333333333 0.11480644899157 138.905 > 8 24 La 0.57307110453039 0.91666666666667 0.11480644899157 138.905 > 8 25 La 0.42692889546961 0.08333333333333 0.88519355100843 138.905 > 9 26 La 0.42692889546961 0.41666666666667 0.88519355100843 138.905 > 9 27 La 0.42692889546961 0.75000000000000 0.88519355100843 138.905 > 9 28 La 0.41514726729878 0.08333333333333 0.38883132884851 138.905 > 10 29 La 0.41514726729878 0.41666666666667 0.38883132884851 138.905 > 10 30 La 0.41514726729878 0.75000000000000 0.38883132884851 138.905 > 10 31 La 0.08485273270122 0.25000000000000 0.88883132884851 138.905 > 11 32 La 0.08485273270122 0.58333333333333 0.88883132884851 138.905 > 11 33 La 0.08485273270122 0.91666666666667 0.88883132884851 138.905 > 11 34 La 0.07307110453039 0.25000000000000 0.38519355100843 138.905 > 12 35 La 0.07307110453039 0.58333333333333 0.38519355100843 138.905 > 12 36 La 0.07307110453039 0.91666666666667 0.38519355100843 138.905 > 12 *37 O 0.99047489920443 0.25000000000000 0.71683995367050 15.999 > 13 38 O 0.99047489920443 0.58333333333333 0.71683995367050 15.999 > 13 39 O 0.99047489920443 0.91666666666667 0.71683995367050 15.999 > 13 *40 O 0.93291358667712 0.08333333333333 0.92236380103016 15.999 > 14 41 O 0.93291358667712 0.41666666666667 0.92236380103016 15.999 > 14 42 O 0.93291358667712 0.75000000000000 0.92236380103016 15.999 > 14 *43 O 0.87320965018208 0.25000000000000 0.48453357338397 15.999 > 15 44 O 0.87320965018208 0.58333333333333 0.48453357338397 15.999 > 15 45 O 0.87320965018208 0.91666666666667 0.48453357338397 15.999 > 15 *46 O 0.78536307236096 0.25000000000000 0.17812408365742 15.999 > 16 47 O 0.78536307236096 0.58333333333333 0.17812408365742 15.999 > 16 48 O 0.78536307236096 0.91666666666667 0.17812408365742 15.999 > 16 49 O 0.71463692763904 0.08333333333333 0.67812408365742 15.999 > 17 50 O 0.71463692763904 0.41666666666667 0.67812408365742 15.999 > 17 51 O 0.71463692763904 0.75000000000000 0.67812408365742 15.999 > 17 52 O 0.62679034981792 0.08333333333333 0.98453357338396 15.999 > 18 53 O 0.62679034981792 0.41666666666667 0.98453357338396 15.999 > 18 54 O 0.62679034981792 0.75000000000000 0.98453357338396 15.999 > 18 55 O 0.56708641332288 0.25000000000000 0.42236380103016 15.999 > 19 56 O 0.56708641332288 0.58333333333333 0.42236380103016 15.999 > 19 57 O 0.56708641332288 0.91666666666667 0.42236380103016 15.999 > 19 58 O 0.50952510079557 0.08333333333333 0.21683995367050 15.999 > 20 59 O 0.50952510079557 0.41666666666667 0.21683995367050 15.999 > 20 60 O 0.50952510079557 0.75000000000000 0.21683995367050 15.999 > 20 61 O 0.49047489920443 0.25000000000000 0.78316004632950 15.999 > 21 62 O 0.49047489920443 0.58333333333333 0.78316004632950 15.999 > 21 63 O 0.49047489920443 0.91666666666667 0.78316004632950 15.999 > 21 64 O 0.43291358667712 0.08333333333333 0.57763619896984 15.999 > 22 65 O 0.43291358667712 0.41666666666667 0.57763619896984 15.999 > 22 66 O 0.43291358667712 0.75000000000000 0.57763619896984 15.999 > 22 67 O 0.37320965018208 0.25000000000000 0.01546642661603 15.999 > 23 68 O 0.37320965018208 0.58333333333333 0.01546642661603 15.999 > 23 69 O 0.37320965018208 0.91666666666667 0.01546642661603 15.999 > 23 70 O 0.28536307236096 0.25000000000000 0.32187591634258 15.999 > 24 71 O 0.28536307236096 0.58333333333333 0.32187591634258 15.999 > 24 72 O 0.28536307236096 0.91666666666667 0.32187591634258 15.999 > 24 73 O 0.21463692763904 0.08333333333333 0.82187591634258 15.999 > 25 74 O 0.21463692763904 0.41666666666667 0.82187591634258 15.999 > 25 75 O 0.21463692763904 0.75000000000000 0.82187591634258 15.999 > 25 76 O 0.12679034981792 0.08333333333333 0.51546642661604 15.999 > 26 77 O 0.12679034981792 0.41666666666667 0.51546642661604 15.999 > 26 78 O 0.12679034981792 0.75000000000000 0.51546642661604 15.999 > 26 79 O 0.06708641332288 0.25000000000000 0.07763619896984 15.999 > 27 80 O 0.06708641332288 0.58333333333333 0.07763619896984 15.999 > 27 81 O 0.06708641332288 0.91666666666667 0.07763619896984 15.999 > 27 82 O 0.00952510079557 0.08333333333333 0.28316004632950 15.999 > 28 83 O 0.00952510079557 0.41666666666667 0.28316004632950 15.999 > 28 84 O 0.00952510079557 0.75000000000000 0.28316004632950 15.999 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5378408 0.0000000 0.0000000 0.0000000 4.7309014 0.0000000 0.0000000 0.0000000 4.6368084 -------------------------- Born effective charges -------------------------- 1 Ba 2.7496404 0.0000000 0.0650896 0.0000000 2.6083937 0.0000000 -0.0005684 0.0000000 2.5637590 2 Ba 2.7496404 0.0000000 -0.0650896 0.0000000 2.6083937 0.0000000 0.0005684 0.0000000 2.5637590 3 Ba 2.7496404 0.0000000 -0.0650896 0.0000000 2.6083937 0.0000000 0.0005684 0.0000000 2.5637590 4 Ba 2.7496404 0.0000000 0.0650896 0.0000000 2.6083937 0.0000000 -0.0005684 0.0000000 2.5637590 5 La 3.8307394 0.0000000 -0.2174438 0.0000000 4.5314209 0.0000000 -0.1074398 0.0000000 3.8365920 6 La 3.6752478 0.0000000 -0.2347188 0.0000000 4.2254890 0.0000000 -0.1697687 0.0000000 4.3688963 7 La 3.6752478 0.0000000 0.2347188 0.0000000 4.2254890 0.0000000 0.1697687 0.0000000 4.3688963 8 La 3.8307394 0.0000000 0.2174438 0.0000000 4.5314209 0.0000000 0.1074398 0.0000000 3.8365920 9 La 3.8307394 0.0000000 0.2174438 0.0000000 4.5314209 0.0000000 0.1074398 0.0000000 3.8365920 10 La 3.6752478 0.0000000 0.2347188 0.0000000 4.2254890 0.0000000 0.1697687 0.0000000 4.3688963 11 La 3.6752478 0.0000000 -0.2347188 0.0000000 4.2254890 0.0000000 -0.1697687 0.0000000 4.3688963 12 La 3.8307394 0.0000000 -0.2174438 0.0000000 4.5314209 0.0000000 -0.1074398 0.0000000 3.8365920 13 O -2.1690946 0.0000000 -0.5602662 0.0000000 -2.8415004 0.0000000 -0.6490868 0.0000000 -3.2565393 14 O -2.5063513 0.0000000 0.0387085 0.0000000 -2.8655040 0.0000000 0.1365947 0.0000000 -2.6474359 15 O -2.4699447 0.0000000 -0.0499744 0.0000000 -2.7551041 0.0000000 -0.0064031 0.0000000 -2.6686823 16 O -3.1102369 0.0000000 0.0778339 0.0000000 -2.9031951 0.0000000 0.0996423 0.0000000 -2.1965899 17 O -3.1102369 0.0000000 -0.0778339 0.0000000 -2.9031951 0.0000000 -0.0996423 0.0000000 -2.1965899 18 O -2.4699447 0.0000000 0.0499744 0.0000000 -2.7551041 0.0000000 0.0064031 0.0000000 -2.6686823 19 O -2.5063513 0.0000000 -0.0387085 0.0000000 -2.8655040 0.0000000 -0.1365947 0.0000000 -2.6474359 20 O -2.1690946 0.0000000 0.5602662 0.0000000 -2.8415004 0.0000000 0.6490868 0.0000000 -3.2565393 21 O -2.1690946 0.0000000 0.5602662 0.0000000 -2.8415004 0.0000000 0.6490868 0.0000000 -3.2565393 22 O -2.5063513 0.0000000 -0.0387085 0.0000000 -2.8655040 0.0000000 -0.1365947 0.0000000 -2.6474359 23 O -2.4699447 0.0000000 0.0499744 0.0000000 -2.7551041 0.0000000 0.0064031 0.0000000 -2.6686823 24 O -3.1102369 0.0000000 -0.0778339 0.0000000 -2.9031951 0.0000000 -0.0996423 0.0000000 -2.1965899 25 O -3.1102369 0.0000000 0.0778339 0.0000000 -2.9031951 0.0000000 0.0996423 0.0000000 -2.1965899 26 O -2.4699447 0.0000000 -0.0499744 0.0000000 -2.7551041 0.0000000 -0.0064031 0.0000000 -2.6686823 27 O -2.5063513 0.0000000 0.0387085 0.0000000 -2.8655040 0.0000000 0.1365947 0.0000000 -2.6474359 28 O -2.1690946 0.0000000 -0.5602662 0.0000000 -2.8415004 0.0000000 -0.6490868 0.0000000 -3.2565393 ---------------------------------------------------------------------------- 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: 1456 Number of blocks in projector: 1456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 1.445 Solver_block: 200 / 480 - Time: 1.437 Solver_block: 300 / 480 - Time: 1.443 Solver_block: 400 / 480 - Time: 1.442 Solver_block: 480 / 480 - Time: 1.192 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.994 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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: 1456 Number of blocks in projector: 1456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 22:49:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:49:57]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.611826940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.679318520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.549515719999999 Atomic positions (fractional): 1 Ba 0.74862740689177 0.25000000000000 0.35367966718240 137.327 2 Ba 0.75137259310823 0.75000000000000 0.85367966718240 137.327 3 Ba 0.24862740689177 0.25000000000000 0.14632033281760 137.327 4 Ba 0.25137259310823 0.75000000000000 0.64632033281760 137.327 5 La 0.92692889546961 0.25000000000000 0.61480644899157 138.905 6 La 0.91514726729878 0.25000000000000 0.11116867115149 138.905 7 La 0.58485273270122 0.75000000000000 0.61116867115149 138.905 8 La 0.57307110453039 0.75000000000000 0.11480644899157 138.905 9 La 0.42692889546961 0.25000000000000 0.88519355100843 138.905 10 La 0.41514726729878 0.25000000000000 0.38883132884851 138.905 11 La 0.08485273270122 0.75000000000000 0.88883132884851 138.905 12 La 0.07307110453039 0.75000000000000 0.38519355100843 138.905 13 O 0.99047489920443 0.75000000000000 0.71683995367050 15.999 14 O 0.93291358667712 0.25000000000000 0.92236380103016 15.999 15 O 0.87320965018208 0.75000000000000 0.48453357338397 15.999 16 O 0.78536307236096 0.75000000000000 0.17812408365742 15.999 17 O 0.71463692763904 0.25000000000000 0.67812408365742 15.999 18 O 0.62679034981792 0.25000000000000 0.98453357338396 15.999 19 O 0.56708641332288 0.75000000000000 0.42236380103016 15.999 20 O 0.50952510079557 0.25000000000000 0.21683995367050 15.999 21 O 0.49047489920443 0.75000000000000 0.78316004632950 15.999 22 O 0.43291358667712 0.25000000000000 0.57763619896984 15.999 23 O 0.37320965018208 0.75000000000000 0.01546642661603 15.999 24 O 0.28536307236096 0.75000000000000 0.32187591634258 15.999 25 O 0.21463692763904 0.25000000000000 0.82187591634258 15.999 26 O 0.12679034981792 0.25000000000000 0.51546642661604 15.999 27 O 0.06708641332288 0.75000000000000 0.07763619896984 15.999 28 O 0.00952510079557 0.25000000000000 0.28316004632950 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.611826940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.037955560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.549515719999999 Atomic positions (fractional): 1 Ba 0.74862740689177 0.08333333333333 0.35367966718240 137.327 > 1 2 Ba 0.74862740689177 0.41666666666667 0.35367966718240 137.327 > 1 3 Ba 0.74862740689177 0.75000000000000 0.35367966718240 137.327 > 1 4 Ba 0.75137259310823 0.25000000000000 0.85367966718240 137.327 > 4 5 Ba 0.75137259310823 0.58333333333333 0.85367966718240 137.327 > 4 6 Ba 0.75137259310823 0.91666666666667 0.85367966718240 137.327 > 4 7 Ba 0.24862740689177 0.08333333333333 0.14632033281760 137.327 > 7 8 Ba 0.24862740689177 0.41666666666667 0.14632033281760 137.327 > 7 9 Ba 0.24862740689177 0.75000000000000 0.14632033281760 137.327 > 7 10 Ba 0.25137259310823 0.25000000000000 0.64632033281760 137.327 > 10 11 Ba 0.25137259310823 0.58333333333333 0.64632033281760 137.327 > 10 12 Ba 0.25137259310823 0.91666666666667 0.64632033281760 137.327 > 10 13 La 0.92692889546961 0.08333333333333 0.61480644899157 138.905 > 13 14 La 0.92692889546961 0.41666666666667 0.61480644899157 138.905 > 13 15 La 0.92692889546961 0.75000000000000 0.61480644899157 138.905 > 13 16 La 0.91514726729878 0.08333333333333 0.11116867115149 138.905 > 16 17 La 0.91514726729878 0.41666666666667 0.11116867115149 138.905 > 16 18 La 0.91514726729878 0.75000000000000 0.11116867115149 138.905 > 16 19 La 0.58485273270122 0.25000000000000 0.61116867115149 138.905 > 19 20 La 0.58485273270122 0.58333333333333 0.61116867115149 138.905 > 19 21 La 0.58485273270122 0.91666666666667 0.61116867115149 138.905 > 19 22 La 0.57307110453039 0.25000000000000 0.11480644899157 138.905 > 22 23 La 0.57307110453039 0.58333333333333 0.11480644899157 138.905 > 22 24 La 0.57307110453039 0.91666666666667 0.11480644899157 138.905 > 22 25 La 0.42692889546961 0.08333333333333 0.88519355100843 138.905 > 25 26 La 0.42692889546961 0.41666666666667 0.88519355100843 138.905 > 25 27 La 0.42692889546961 0.75000000000000 0.88519355100843 138.905 > 25 28 La 0.41514726729878 0.08333333333333 0.38883132884851 138.905 > 28 29 La 0.41514726729878 0.41666666666667 0.38883132884851 138.905 > 28 30 La 0.41514726729878 0.75000000000000 0.38883132884851 138.905 > 28 31 La 0.08485273270122 0.25000000000000 0.88883132884851 138.905 > 31 32 La 0.08485273270122 0.58333333333333 0.88883132884851 138.905 > 31 33 La 0.08485273270122 0.91666666666667 0.88883132884851 138.905 > 31 34 La 0.07307110453039 0.25000000000000 0.38519355100843 138.905 > 34 35 La 0.07307110453039 0.58333333333333 0.38519355100843 138.905 > 34 36 La 0.07307110453039 0.91666666666667 0.38519355100843 138.905 > 34 37 O 0.99047489920443 0.25000000000000 0.71683995367050 15.999 > 37 38 O 0.99047489920443 0.58333333333333 0.71683995367050 15.999 > 37 39 O 0.99047489920443 0.91666666666667 0.71683995367050 15.999 > 37 40 O 0.93291358667712 0.08333333333333 0.92236380103016 15.999 > 40 41 O 0.93291358667712 0.41666666666667 0.92236380103016 15.999 > 40 42 O 0.93291358667712 0.75000000000000 0.92236380103016 15.999 > 40 43 O 0.87320965018208 0.25000000000000 0.48453357338397 15.999 > 43 44 O 0.87320965018208 0.58333333333333 0.48453357338397 15.999 > 43 45 O 0.87320965018208 0.91666666666667 0.48453357338397 15.999 > 43 46 O 0.78536307236096 0.25000000000000 0.17812408365742 15.999 > 46 47 O 0.78536307236096 0.58333333333333 0.17812408365742 15.999 > 46 48 O 0.78536307236096 0.91666666666667 0.17812408365742 15.999 > 46 49 O 0.71463692763904 0.08333333333333 0.67812408365742 15.999 > 49 50 O 0.71463692763904 0.41666666666667 0.67812408365742 15.999 > 49 51 O 0.71463692763904 0.75000000000000 0.67812408365742 15.999 > 49 52 O 0.62679034981792 0.08333333333333 0.98453357338396 15.999 > 52 53 O 0.62679034981792 0.41666666666667 0.98453357338396 15.999 > 52 54 O 0.62679034981792 0.75000000000000 0.98453357338396 15.999 > 52 55 O 0.56708641332288 0.25000000000000 0.42236380103016 15.999 > 55 56 O 0.56708641332288 0.58333333333333 0.42236380103016 15.999 > 55 57 O 0.56708641332288 0.91666666666667 0.42236380103016 15.999 > 55 58 O 0.50952510079557 0.08333333333333 0.21683995367050 15.999 > 58 59 O 0.50952510079557 0.41666666666667 0.21683995367050 15.999 > 58 60 O 0.50952510079557 0.75000000000000 0.21683995367050 15.999 > 58 61 O 0.49047489920443 0.25000000000000 0.78316004632950 15.999 > 61 62 O 0.49047489920443 0.58333333333333 0.78316004632950 15.999 > 61 63 O 0.49047489920443 0.91666666666667 0.78316004632950 15.999 > 61 64 O 0.43291358667712 0.08333333333333 0.57763619896984 15.999 > 64 65 O 0.43291358667712 0.41666666666667 0.57763619896984 15.999 > 64 66 O 0.43291358667712 0.75000000000000 0.57763619896984 15.999 > 64 67 O 0.37320965018208 0.25000000000000 0.01546642661603 15.999 > 67 68 O 0.37320965018208 0.58333333333333 0.01546642661603 15.999 > 67 69 O 0.37320965018208 0.91666666666667 0.01546642661603 15.999 > 67 70 O 0.28536307236096 0.25000000000000 0.32187591634258 15.999 > 70 71 O 0.28536307236096 0.58333333333333 0.32187591634258 15.999 > 70 72 O 0.28536307236096 0.91666666666667 0.32187591634258 15.999 > 70 73 O 0.21463692763904 0.08333333333333 0.82187591634258 15.999 > 73 74 O 0.21463692763904 0.41666666666667 0.82187591634258 15.999 > 73 75 O 0.21463692763904 0.75000000000000 0.82187591634258 15.999 > 73 76 O 0.12679034981792 0.08333333333333 0.51546642661604 15.999 > 76 77 O 0.12679034981792 0.41666666666667 0.51546642661604 15.999 > 76 78 O 0.12679034981792 0.75000000000000 0.51546642661604 15.999 > 76 79 O 0.06708641332288 0.25000000000000 0.07763619896984 15.999 > 79 80 O 0.06708641332288 0.58333333333333 0.07763619896984 15.999 > 79 81 O 0.06708641332288 0.91666666666667 0.07763619896984 15.999 > 79 82 O 0.00952510079557 0.08333333333333 0.28316004632950 15.999 > 82 83 O 0.00952510079557 0.41666666666667 0.28316004632950 15.999 > 82 84 O 0.00952510079557 0.75000000000000 0.28316004632950 15.999 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5378408 0.0000000 0.0000000 0.0000000 4.7309014 0.0000000 0.0000000 0.0000000 4.6368084 -------------------------- Born effective charges -------------------------- 1 Ba 2.7496404 0.0000000 0.0650896 0.0000000 2.6083937 0.0000000 -0.0005684 0.0000000 2.5637590 2 Ba 2.7496404 0.0000000 -0.0650896 0.0000000 2.6083937 0.0000000 0.0005684 0.0000000 2.5637590 3 Ba 2.7496404 0.0000000 -0.0650896 0.0000000 2.6083937 0.0000000 0.0005684 0.0000000 2.5637590 4 Ba 2.7496404 0.0000000 0.0650896 0.0000000 2.6083937 0.0000000 -0.0005684 0.0000000 2.5637590 5 La 3.8307394 0.0000000 -0.2174438 0.0000000 4.5314209 0.0000000 -0.1074398 0.0000000 3.8365920 6 La 3.6752478 0.0000000 -0.2347188 0.0000000 4.2254890 0.0000000 -0.1697687 0.0000000 4.3688963 7 La 3.6752478 0.0000000 0.2347188 0.0000000 4.2254890 0.0000000 0.1697687 0.0000000 4.3688963 8 La 3.8307394 0.0000000 0.2174438 0.0000000 4.5314209 0.0000000 0.1074398 0.0000000 3.8365920 9 La 3.8307394 0.0000000 0.2174438 0.0000000 4.5314209 0.0000000 0.1074398 0.0000000 3.8365920 10 La 3.6752478 0.0000000 0.2347188 0.0000000 4.2254890 0.0000000 0.1697687 0.0000000 4.3688963 11 La 3.6752478 0.0000000 -0.2347188 0.0000000 4.2254890 0.0000000 -0.1697687 0.0000000 4.3688963 12 La 3.8307394 0.0000000 -0.2174438 0.0000000 4.5314209 0.0000000 -0.1074398 0.0000000 3.8365920 13 O -2.1690946 0.0000000 -0.5602662 0.0000000 -2.8415004 0.0000000 -0.6490868 0.0000000 -3.2565393 14 O -2.5063513 0.0000000 0.0387085 0.0000000 -2.8655040 0.0000000 0.1365947 0.0000000 -2.6474359 15 O -2.4699447 0.0000000 -0.0499744 0.0000000 -2.7551041 0.0000000 -0.0064031 0.0000000 -2.6686823 16 O -3.1102369 0.0000000 0.0778339 0.0000000 -2.9031951 0.0000000 0.0996423 0.0000000 -2.1965899 17 O -3.1102369 0.0000000 -0.0778339 0.0000000 -2.9031951 0.0000000 -0.0996423 0.0000000 -2.1965899 18 O -2.4699447 0.0000000 0.0499744 0.0000000 -2.7551041 0.0000000 0.0064031 0.0000000 -2.6686823 19 O -2.5063513 0.0000000 -0.0387085 0.0000000 -2.8655040 0.0000000 -0.1365947 0.0000000 -2.6474359 20 O -2.1690946 0.0000000 0.5602662 0.0000000 -2.8415004 0.0000000 0.6490868 0.0000000 -3.2565393 21 O -2.1690946 0.0000000 0.5602662 0.0000000 -2.8415004 0.0000000 0.6490868 0.0000000 -3.2565393 22 O -2.5063513 0.0000000 -0.0387085 0.0000000 -2.8655040 0.0000000 -0.1365947 0.0000000 -2.6474359 23 O -2.4699447 0.0000000 0.0499744 0.0000000 -2.7551041 0.0000000 0.0064031 0.0000000 -2.6686823 24 O -3.1102369 0.0000000 -0.0778339 0.0000000 -2.9031951 0.0000000 -0.0996423 0.0000000 -2.1965899 25 O -3.1102369 0.0000000 0.0778339 0.0000000 -2.9031951 0.0000000 0.0996423 0.0000000 -2.1965899 26 O -2.4699447 0.0000000 -0.0499744 0.0000000 -2.7551041 0.0000000 -0.0064031 0.0000000 -2.6686823 27 O -2.5063513 0.0000000 0.0387085 0.0000000 -2.8655040 0.0000000 0.1365947 0.0000000 -2.6474359 28 O -2.1690946 0.0000000 -0.5602662 0.0000000 -2.8415004 0.0000000 -0.6490868 0.0000000 -3.2565393 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 16, 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 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, 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[ 46, 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 22:50:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:50:13]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.611826940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.679318520000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.549515719999999 Atomic positions (fractional): 1 Ba 0.74862740689177 0.25000000000000 0.35367966718240 137.327 2 Ba 0.75137259310823 0.75000000000000 0.85367966718240 137.327 3 Ba 0.24862740689177 0.25000000000000 0.14632033281760 137.327 4 Ba 0.25137259310823 0.75000000000000 0.64632033281760 137.327 5 La 0.92692889546961 0.25000000000000 0.61480644899157 138.905 6 La 0.91514726729878 0.25000000000000 0.11116867115149 138.905 7 La 0.58485273270122 0.75000000000000 0.61116867115149 138.905 8 La 0.57307110453039 0.75000000000000 0.11480644899157 138.905 9 La 0.42692889546961 0.25000000000000 0.88519355100843 138.905 10 La 0.41514726729878 0.25000000000000 0.38883132884851 138.905 11 La 0.08485273270122 0.75000000000000 0.88883132884851 138.905 12 La 0.07307110453039 0.75000000000000 0.38519355100843 138.905 13 O 0.99047489920443 0.75000000000000 0.71683995367050 15.999 14 O 0.93291358667712 0.25000000000000 0.92236380103016 15.999 15 O 0.87320965018208 0.75000000000000 0.48453357338397 15.999 16 O 0.78536307236096 0.75000000000000 0.17812408365742 15.999 17 O 0.71463692763904 0.25000000000000 0.67812408365742 15.999 18 O 0.62679034981792 0.25000000000000 0.98453357338396 15.999 19 O 0.56708641332288 0.75000000000000 0.42236380103016 15.999 20 O 0.50952510079557 0.25000000000000 0.21683995367050 15.999 21 O 0.49047489920443 0.75000000000000 0.78316004632950 15.999 22 O 0.43291358667712 0.25000000000000 0.57763619896984 15.999 23 O 0.37320965018208 0.75000000000000 0.01546642661603 15.999 24 O 0.28536307236096 0.75000000000000 0.32187591634258 15.999 25 O 0.21463692763904 0.25000000000000 0.82187591634258 15.999 26 O 0.12679034981792 0.25000000000000 0.51546642661604 15.999 27 O 0.06708641332288 0.75000000000000 0.07763619896984 15.999 28 O 0.00952510079557 0.25000000000000 0.28316004632950 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.611826940000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.037955560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.549515719999999 Atomic positions (fractional): 1 Ba 0.74862740689177 0.08333333333333 0.35367966718240 137.327 > 1 2 Ba 0.74862740689177 0.41666666666667 0.35367966718240 137.327 > 1 3 Ba 0.74862740689177 0.75000000000000 0.35367966718240 137.327 > 1 4 Ba 0.75137259310823 0.25000000000000 0.85367966718240 137.327 > 4 5 Ba 0.75137259310823 0.58333333333333 0.85367966718240 137.327 > 4 6 Ba 0.75137259310823 0.91666666666667 0.85367966718240 137.327 > 4 7 Ba 0.24862740689177 0.08333333333333 0.14632033281760 137.327 > 7 8 Ba 0.24862740689177 0.41666666666667 0.14632033281760 137.327 > 7 9 Ba 0.24862740689177 0.75000000000000 0.14632033281760 137.327 > 7 10 Ba 0.25137259310823 0.25000000000000 0.64632033281760 137.327 > 10 11 Ba 0.25137259310823 0.58333333333333 0.64632033281760 137.327 > 10 12 Ba 0.25137259310823 0.91666666666667 0.64632033281760 137.327 > 10 13 La 0.92692889546961 0.08333333333333 0.61480644899157 138.905 > 13 14 La 0.92692889546961 0.41666666666667 0.61480644899157 138.905 > 13 15 La 0.92692889546961 0.75000000000000 0.61480644899157 138.905 > 13 16 La 0.91514726729878 0.08333333333333 0.11116867115149 138.905 > 16 17 La 0.91514726729878 0.41666666666667 0.11116867115149 138.905 > 16 18 La 0.91514726729878 0.75000000000000 0.11116867115149 138.905 > 16 19 La 0.58485273270122 0.25000000000000 0.61116867115149 138.905 > 19 20 La 0.58485273270122 0.58333333333333 0.61116867115149 138.905 > 19 21 La 0.58485273270122 0.91666666666667 0.61116867115149 138.905 > 19 22 La 0.57307110453039 0.25000000000000 0.11480644899157 138.905 > 22 23 La 0.57307110453039 0.58333333333333 0.11480644899157 138.905 > 22 24 La 0.57307110453039 0.91666666666667 0.11480644899157 138.905 > 22 25 La 0.42692889546961 0.08333333333333 0.88519355100843 138.905 > 25 26 La 0.42692889546961 0.41666666666667 0.88519355100843 138.905 > 25 27 La 0.42692889546961 0.75000000000000 0.88519355100843 138.905 > 25 28 La 0.41514726729878 0.08333333333333 0.38883132884851 138.905 > 28 29 La 0.41514726729878 0.41666666666667 0.38883132884851 138.905 > 28 30 La 0.41514726729878 0.75000000000000 0.38883132884851 138.905 > 28 31 La 0.08485273270122 0.25000000000000 0.88883132884851 138.905 > 31 32 La 0.08485273270122 0.58333333333333 0.88883132884851 138.905 > 31 33 La 0.08485273270122 0.91666666666667 0.88883132884851 138.905 > 31 34 La 0.07307110453039 0.25000000000000 0.38519355100843 138.905 > 34 35 La 0.07307110453039 0.58333333333333 0.38519355100843 138.905 > 34 36 La 0.07307110453039 0.91666666666667 0.38519355100843 138.905 > 34 37 O 0.99047489920443 0.25000000000000 0.71683995367050 15.999 > 37 38 O 0.99047489920443 0.58333333333333 0.71683995367050 15.999 > 37 39 O 0.99047489920443 0.91666666666667 0.71683995367050 15.999 > 37 40 O 0.93291358667712 0.08333333333333 0.92236380103016 15.999 > 40 41 O 0.93291358667712 0.41666666666667 0.92236380103016 15.999 > 40 42 O 0.93291358667712 0.75000000000000 0.92236380103016 15.999 > 40 43 O 0.87320965018208 0.25000000000000 0.48453357338397 15.999 > 43 44 O 0.87320965018208 0.58333333333333 0.48453357338397 15.999 > 43 45 O 0.87320965018208 0.91666666666667 0.48453357338397 15.999 > 43 46 O 0.78536307236096 0.25000000000000 0.17812408365742 15.999 > 46 47 O 0.78536307236096 0.58333333333333 0.17812408365742 15.999 > 46 48 O 0.78536307236096 0.91666666666667 0.17812408365742 15.999 > 46 49 O 0.71463692763904 0.08333333333333 0.67812408365742 15.999 > 49 50 O 0.71463692763904 0.41666666666667 0.67812408365742 15.999 > 49 51 O 0.71463692763904 0.75000000000000 0.67812408365742 15.999 > 49 52 O 0.62679034981792 0.08333333333333 0.98453357338396 15.999 > 52 53 O 0.62679034981792 0.41666666666667 0.98453357338396 15.999 > 52 54 O 0.62679034981792 0.75000000000000 0.98453357338396 15.999 > 52 55 O 0.56708641332288 0.25000000000000 0.42236380103016 15.999 > 55 56 O 0.56708641332288 0.58333333333333 0.42236380103016 15.999 > 55 57 O 0.56708641332288 0.91666666666667 0.42236380103016 15.999 > 55 58 O 0.50952510079557 0.08333333333333 0.21683995367050 15.999 > 58 59 O 0.50952510079557 0.41666666666667 0.21683995367050 15.999 > 58 60 O 0.50952510079557 0.75000000000000 0.21683995367050 15.999 > 58 61 O 0.49047489920443 0.25000000000000 0.78316004632950 15.999 > 61 62 O 0.49047489920443 0.58333333333333 0.78316004632950 15.999 > 61 63 O 0.49047489920443 0.91666666666667 0.78316004632950 15.999 > 61 64 O 0.43291358667712 0.08333333333333 0.57763619896984 15.999 > 64 65 O 0.43291358667712 0.41666666666667 0.57763619896984 15.999 > 64 66 O 0.43291358667712 0.75000000000000 0.57763619896984 15.999 > 64 67 O 0.37320965018208 0.25000000000000 0.01546642661603 15.999 > 67 68 O 0.37320965018208 0.58333333333333 0.01546642661603 15.999 > 67 69 O 0.37320965018208 0.91666666666667 0.01546642661603 15.999 > 67 70 O 0.28536307236096 0.25000000000000 0.32187591634258 15.999 > 70 71 O 0.28536307236096 0.58333333333333 0.32187591634258 15.999 > 70 72 O 0.28536307236096 0.91666666666667 0.32187591634258 15.999 > 70 73 O 0.21463692763904 0.08333333333333 0.82187591634258 15.999 > 73 74 O 0.21463692763904 0.41666666666667 0.82187591634258 15.999 > 73 75 O 0.21463692763904 0.75000000000000 0.82187591634258 15.999 > 73 76 O 0.12679034981792 0.08333333333333 0.51546642661604 15.999 > 76 77 O 0.12679034981792 0.41666666666667 0.51546642661604 15.999 > 76 78 O 0.12679034981792 0.75000000000000 0.51546642661604 15.999 > 76 79 O 0.06708641332288 0.25000000000000 0.07763619896984 15.999 > 79 80 O 0.06708641332288 0.58333333333333 0.07763619896984 15.999 > 79 81 O 0.06708641332288 0.91666666666667 0.07763619896984 15.999 > 79 82 O 0.00952510079557 0.08333333333333 0.28316004632950 15.999 > 82 83 O 0.00952510079557 0.41666666666667 0.28316004632950 15.999 > 82 84 O 0.00952510079557 0.75000000000000 0.28316004632950 15.999 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5378408 0.0000000 0.0000000 0.0000000 4.7309014 0.0000000 0.0000000 0.0000000 4.6368084 -------------------------- Born effective charges -------------------------- 1 Ba 2.7496404 0.0000000 0.0650896 0.0000000 2.6083937 0.0000000 -0.0005684 0.0000000 2.5637590 2 Ba 2.7496404 0.0000000 -0.0650896 0.0000000 2.6083937 0.0000000 0.0005684 0.0000000 2.5637590 3 Ba 2.7496404 0.0000000 -0.0650896 0.0000000 2.6083937 0.0000000 0.0005684 0.0000000 2.5637590 4 Ba 2.7496404 0.0000000 0.0650896 0.0000000 2.6083937 0.0000000 -0.0005684 0.0000000 2.5637590 5 La 3.8307394 0.0000000 -0.2174438 0.0000000 4.5314209 0.0000000 -0.1074398 0.0000000 3.8365920 6 La 3.6752478 0.0000000 -0.2347188 0.0000000 4.2254890 0.0000000 -0.1697687 0.0000000 4.3688963 7 La 3.6752478 0.0000000 0.2347188 0.0000000 4.2254890 0.0000000 0.1697687 0.0000000 4.3688963 8 La 3.8307394 0.0000000 0.2174438 0.0000000 4.5314209 0.0000000 0.1074398 0.0000000 3.8365920 9 La 3.8307394 0.0000000 0.2174438 0.0000000 4.5314209 0.0000000 0.1074398 0.0000000 3.8365920 10 La 3.6752478 0.0000000 0.2347188 0.0000000 4.2254890 0.0000000 0.1697687 0.0000000 4.3688963 11 La 3.6752478 0.0000000 -0.2347188 0.0000000 4.2254890 0.0000000 -0.1697687 0.0000000 4.3688963 12 La 3.8307394 0.0000000 -0.2174438 0.0000000 4.5314209 0.0000000 -0.1074398 0.0000000 3.8365920 13 O -2.1690946 0.0000000 -0.5602662 0.0000000 -2.8415004 0.0000000 -0.6490868 0.0000000 -3.2565393 14 O -2.5063513 0.0000000 0.0387085 0.0000000 -2.8655040 0.0000000 0.1365947 0.0000000 -2.6474359 15 O -2.4699447 0.0000000 -0.0499744 0.0000000 -2.7551041 0.0000000 -0.0064031 0.0000000 -2.6686823 16 O -3.1102369 0.0000000 0.0778339 0.0000000 -2.9031951 0.0000000 0.0996423 0.0000000 -2.1965899 17 O -3.1102369 0.0000000 -0.0778339 0.0000000 -2.9031951 0.0000000 -0.0996423 0.0000000 -2.1965899 18 O -2.4699447 0.0000000 0.0499744 0.0000000 -2.7551041 0.0000000 0.0064031 0.0000000 -2.6686823 19 O -2.5063513 0.0000000 -0.0387085 0.0000000 -2.8655040 0.0000000 -0.1365947 0.0000000 -2.6474359 20 O -2.1690946 0.0000000 0.5602662 0.0000000 -2.8415004 0.0000000 0.6490868 0.0000000 -3.2565393 21 O -2.1690946 0.0000000 0.5602662 0.0000000 -2.8415004 0.0000000 0.6490868 0.0000000 -3.2565393 22 O -2.5063513 0.0000000 -0.0387085 0.0000000 -2.8655040 0.0000000 -0.1365947 0.0000000 -2.6474359 23 O -2.4699447 0.0000000 0.0499744 0.0000000 -2.7551041 0.0000000 0.0064031 0.0000000 -2.6686823 24 O -3.1102369 0.0000000 -0.0778339 0.0000000 -2.9031951 0.0000000 -0.0996423 0.0000000 -2.1965899 25 O -3.1102369 0.0000000 0.0778339 0.0000000 -2.9031951 0.0000000 0.0996423 0.0000000 -2.1965899 26 O -2.4699447 0.0000000 -0.0499744 0.0000000 -2.7551041 0.0000000 -0.0064031 0.0000000 -2.6686823 27 O -2.5063513 0.0000000 0.0387085 0.0000000 -2.8655040 0.0000000 0.1365947 0.0000000 -2.6474359 28 O -2.1690946 0.0000000 -0.5602662 0.0000000 -2.8415004 0.0000000 -0.6490868 0.0000000 -3.2565393 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 14 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 289, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| -0.000 ( 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 1.409 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.695 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.460 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.514 ( 0.000 0.000 0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.128 ( 0.000 0.000 0.000) 0.000 5.322 ( 0.000 0.000 0.000) 0.000 5.462 ( 0.000 0.000 0.000) 0.000 5.847 ( 0.000 0.000 0.000) 0.000 6.100 ( 0.000 0.000 0.000) 0.000 6.314 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.580 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.749 ( 0.000 0.000 0.000) 0.000 6.759 ( 0.000 0.000 0.000) 0.000 6.845 ( 0.000 0.000 0.000) 0.000 6.893 ( 0.000 0.000 0.000) 0.000 6.911 ( 0.000 0.000 0.000) 0.000 6.993 ( 0.000 0.000 0.000) 0.000 7.035 ( 0.000 0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.211 ( 0.000 0.000 0.000) 0.000 7.591 ( 0.000 0.000 0.000) 0.000 7.897 ( 0.000 0.000 0.000) 0.000 8.026 ( 0.000 0.000 0.000) 0.000 8.084 ( 0.000 0.000 0.000) 0.000 8.308 ( 0.000 0.000 0.000) 0.000 8.498 ( 0.000 0.000 0.000) 0.000 8.726 ( 0.000 0.000 0.000) 0.000 8.838 ( 0.000 0.000 0.000) 0.000 8.897 ( 0.000 0.000 0.000) 0.000 8.923 ( 0.000 0.000 0.000) 0.000 9.701 ( 0.000 0.000 0.000) 0.000 9.787 ( 0.000 0.000 0.000) 0.000 10.058 ( 0.000 0.000 0.000) 0.000 10.190 ( 0.000 0.000 0.000) 0.000 10.278 ( 0.000 0.000 0.000) 0.000 10.349 ( 0.000 0.000 0.000) 0.000 10.371 ( 0.000 0.000 0.000) 0.000 10.377 ( 0.000 0.000 0.000) 0.000 10.377 ( 0.000 0.000 0.000) 0.000 11.872 ( 0.000 0.000 0.000) 0.000 11.977 ( 0.000 0.000 0.000) 0.000 11.992 ( 0.000 0.000 0.000) 0.000 12.249 ( 0.000 0.000 0.000) 0.000 14.176 ( 0.000 0.000 0.000) 0.000 14.177 ( 0.000 0.000 0.000) 0.000 14.248 ( 0.000 0.000 0.000) 0.000 15.451 ( 0.000 0.000 0.000) 0.000 15.728 ( 0.000 0.000 0.000) 0.000 15.798 ( 0.000 0.000 0.000) 0.000 15.940 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.20 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.454 ( 23.601 0.000 0.000) 23.601 0.468 ( 24.355 0.000 0.000) 24.355 0.745 ( 39.868 0.000 0.000) 39.868 1.416 ( 0.209 0.000 0.000) 0.209 1.492 ( 0.926 0.000 0.000) 0.926 1.613 ( -9.910 0.000 0.000) 9.910 1.642 ( -13.353 0.000 0.000) 13.353 1.771 ( -0.399 0.000 0.000) 0.399 1.858 ( -0.382 0.000 0.000) 0.382 1.884 ( 16.019 0.000 0.000) 16.019 1.917 ( -4.597 0.000 0.000) 4.597 2.180 ( 1.698 0.000 0.000) 1.698 2.188 ( -3.263 0.000 0.000) 3.263 2.232 ( -0.031 0.000 0.000) 0.031 2.412 ( 5.317 0.000 0.000) 5.317 2.502 ( 3.368 0.000 0.000) 3.368 2.532 ( 8.664 0.000 0.000) 8.664 2.590 ( -0.266 0.000 0.000) 0.266 2.682 ( -2.137 0.000 0.000) 2.137 2.851 ( 3.523 0.000 0.000) 3.523 2.862 ( 2.460 0.000 0.000) 2.460 2.951 ( 4.092 0.000 0.000) 4.092 3.064 ( -2.180 0.000 0.000) 2.180 3.121 ( -23.803 0.000 0.000) 23.803 3.498 ( 6.656 0.000 0.000) 6.656 3.527 ( 3.706 0.000 0.000) 3.706 3.698 ( -9.479 0.000 0.000) 9.479 3.743 ( -9.645 0.000 0.000) 9.645 3.919 ( -0.313 0.000 0.000) 0.313 4.128 ( -2.151 0.000 0.000) 2.151 4.374 ( 4.260 0.000 0.000) 4.260 4.478 ( -6.240 0.000 0.000) 6.240 4.523 ( -10.995 0.000 0.000) 10.995 4.581 ( 1.908 0.000 0.000) 1.908 4.659 ( 2.528 0.000 0.000) 2.528 5.007 ( -11.909 0.000 0.000) 11.909 5.178 ( 9.332 0.000 0.000) 9.332 5.334 ( 1.940 0.000 0.000) 1.940 5.467 ( 0.431 0.000 0.000) 0.431 5.812 ( -5.755 0.000 0.000) 5.755 6.111 ( 1.231 0.000 0.000) 1.231 6.278 ( -3.304 0.000 0.000) 3.304 6.580 ( -0.045 0.000 0.000) 0.045 6.620 ( -1.959 0.000 0.000) 1.959 6.659 ( 2.402 0.000 0.000) 2.402 6.686 ( -2.847 0.000 0.000) 2.847 6.800 ( 4.191 0.000 0.000) 4.191 6.874 ( 2.448 0.000 0.000) 2.448 6.998 ( 7.564 0.000 0.000) 7.564 6.999 ( 3.239 0.000 0.000) 3.239 7.178 ( -0.655 0.000 0.000) 0.655 7.195 ( -1.496 0.000 0.000) 1.496 7.321 ( 20.859 0.000 0.000) 20.859 7.599 ( 1.295 0.000 0.000) 1.295 7.912 ( 1.596 0.000 0.000) 1.596 7.978 ( -4.611 0.000 0.000) 4.611 8.064 ( -2.032 0.000 0.000) 2.032 8.202 ( -8.917 0.000 0.000) 8.917 8.465 ( -2.588 0.000 0.000) 2.588 8.737 ( 1.131 0.000 0.000) 1.131 8.828 ( -1.082 0.000 0.000) 1.082 8.918 ( -4.931 0.000 0.000) 4.931 8.991 ( 6.475 0.000 0.000) 6.475 9.163 ( -5.512 0.000 0.000) 5.512 9.773 ( -1.420 0.000 0.000) 1.420 9.787 ( 2.701 0.000 0.000) 2.701 10.086 ( 4.553 0.000 0.000) 4.553 10.286 ( 0.564 0.000 0.000) 0.564 10.351 ( 0.256 0.000 0.000) 0.256 10.372 ( -0.328 0.000 0.000) 0.328 10.372 ( 0.116 0.000 0.000) 0.116 10.379 ( 0.029 0.000 0.000) 0.029 11.830 ( -2.419 0.000 0.000) 2.419 11.940 ( -3.561 0.000 0.000) 3.561 12.046 ( 4.917 0.000 0.000) 4.917 12.237 ( -1.341 0.000 0.000) 1.341 14.098 ( -0.098 0.000 0.000) 0.098 14.158 ( -1.002 0.000 0.000) 1.002 14.309 ( 4.920 0.000 0.000) 4.920 14.535 ( -2.096 0.000 0.000) 2.096 15.558 ( -0.244 0.000 0.000) 0.244 15.701 ( -2.823 0.000 0.000) 2.823 15.826 ( 2.204 0.000 0.000) 2.204 15.911 ( -2.388 0.000 0.000) 2.388 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.40 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.886 ( 22.346 0.000 0.000) 22.346 0.909 ( 22.157 0.000 0.000) 22.157 1.284 ( -16.581 0.000 0.000) 16.581 1.288 ( -18.338 0.000 0.000) 18.338 1.486 ( 32.817 0.000 0.000) 32.817 1.494 ( 0.015 0.000 0.000) 0.015 1.504 ( -0.056 0.000 0.000) 0.056 1.777 ( 1.428 0.000 0.000) 1.428 1.830 ( -4.071 0.000 0.000) 4.071 1.846 ( -3.332 0.000 0.000) 3.332 2.100 ( 2.159 0.000 0.000) 2.159 2.211 ( 1.378 0.000 0.000) 1.378 2.228 ( -0.502 0.000 0.000) 0.502 2.309 ( 18.776 0.000 0.000) 18.776 2.342 ( -19.544 0.000 0.000) 19.544 2.556 ( 2.038 0.000 0.000) 2.038 2.581 ( -0.799 0.000 0.000) 0.799 2.594 ( -6.146 0.000 0.000) 6.146 2.634 ( 1.369 0.000 0.000) 1.369 2.669 ( -11.466 0.000 0.000) 11.466 2.928 ( 4.168 0.000 0.000) 4.168 3.006 ( -3.848 0.000 0.000) 3.848 3.068 ( 14.006 0.000 0.000) 14.006 3.100 ( 11.385 0.000 0.000) 11.385 3.433 ( -13.977 0.000 0.000) 13.977 3.446 ( -15.836 0.000 0.000) 15.836 3.659 ( 6.357 0.000 0.000) 6.357 3.681 ( 6.699 0.000 0.000) 6.699 3.962 ( 2.796 0.000 0.000) 2.796 4.032 ( -6.552 0.000 0.000) 6.552 4.287 ( -7.835 0.000 0.000) 7.835 4.310 ( -9.054 0.000 0.000) 9.054 4.460 ( 4.784 0.000 0.000) 4.784 4.557 ( -4.772 0.000 0.000) 4.772 4.766 ( 4.768 0.000 0.000) 4.768 4.836 ( -4.467 0.000 0.000) 4.467 5.363 ( 9.018 0.000 0.000) 9.018 5.395 ( 2.988 0.000 0.000) 2.988 5.478 ( 1.696 0.000 0.000) 1.696 5.634 ( -11.622 0.000 0.000) 11.622 6.147 ( 2.614 0.000 0.000) 2.614 6.208 ( -3.734 0.000 0.000) 3.734 6.581 ( 0.238 0.000 0.000) 0.238 6.592 ( -1.012 0.000 0.000) 1.012 6.689 ( 2.016 0.000 0.000) 2.016 6.708 ( 1.096 0.000 0.000) 1.096 6.877 ( 3.395 0.000 0.000) 3.395 6.908 ( 0.416 0.000 0.000) 0.416 7.068 ( 3.178 0.000 0.000) 3.178 7.091 ( 1.492 0.000 0.000) 1.492 7.164 ( -0.604 0.000 0.000) 0.604 7.167 ( -1.062 0.000 0.000) 1.062 7.664 ( 5.586 0.000 0.000) 5.586 7.682 ( 12.227 0.000 0.000) 12.227 7.889 ( -1.444 0.000 0.000) 1.444 7.955 ( 2.864 0.000 0.000) 2.864 8.014 ( -3.131 0.000 0.000) 3.131 8.028 ( -9.552 0.000 0.000) 9.552 8.460 ( 4.093 0.000 0.000) 4.093 8.659 ( -15.831 0.000 0.000) 15.831 8.765 ( 1.797 0.000 0.000) 1.797 8.800 ( -1.768 0.000 0.000) 1.768 9.124 ( 6.242 0.000 0.000) 6.242 9.178 ( 1.003 0.000 0.000) 1.003 9.746 ( -0.915 0.000 0.000) 0.915 9.762 ( -2.706 0.000 0.000) 2.706 10.209 ( 6.276 0.000 0.000) 6.276 10.282 ( -1.556 0.000 0.000) 1.556 10.358 ( 0.385 0.000 0.000) 0.385 10.365 ( -0.390 0.000 0.000) 0.390 10.375 ( 0.178 0.000 0.000) 0.178 10.378 ( -0.128 0.000 0.000) 0.128 11.814 ( 0.937 0.000 0.000) 0.937 11.863 ( -3.937 0.000 0.000) 3.937 12.134 ( 4.128 0.000 0.000) 4.128 12.198 ( -2.730 0.000 0.000) 2.730 14.110 ( 1.419 0.000 0.000) 1.419 14.139 ( -1.302 0.000 0.000) 1.302 14.403 ( 4.646 0.000 0.000) 4.646 14.480 ( -3.572 0.000 0.000) 3.572 15.573 ( 1.968 0.000 0.000) 1.968 15.631 ( -3.948 0.000 0.000) 3.948 15.858 ( 1.078 0.000 0.000) 1.078 15.876 ( -1.181 0.000 0.000) 1.181 ======================= Grid point 5 (4/72) ======================= q-point: ( 0.00 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 0.000 23.959 0.000) 23.959 0.526 ( 0.000 26.670 0.000) 26.670 1.061 ( 0.000 53.129 0.000) 53.129 1.618 ( 0.000 18.951 0.000) 18.951 1.621 ( 0.000 12.216 0.000) 12.216 1.648 ( 0.000 2.336 0.000) 2.336 1.756 ( 0.000 7.529 0.000) 7.529 1.818 ( 0.000 8.322 0.000) 8.322 1.903 ( 0.000 4.776 0.000) 4.776 2.009 ( 0.000 18.884 0.000) 18.884 2.140 ( 0.000 16.172 0.000) 16.172 2.218 ( 0.000 0.580 0.000) 0.580 2.285 ( 0.000 9.921 0.000) 9.921 2.340 ( 0.000 1.230 0.000) 1.230 2.402 ( 0.000 -0.749 0.000) 0.749 2.411 ( 0.000 14.130 0.000) 14.130 2.596 ( 0.000 6.294 0.000) 6.294 2.651 ( 0.000 6.513 0.000) 6.513 2.769 ( 0.000 16.445 0.000) 16.445 2.829 ( 0.000 2.168 0.000) 2.168 2.913 ( 0.000 -0.022 0.000) 0.022 3.079 ( 0.000 16.819 0.000) 16.819 3.233 ( 0.000 13.429 0.000) 13.429 3.349 ( 0.000 6.725 0.000) 6.725 3.427 ( 0.000 4.549 0.000) 4.549 3.492 ( 0.000 6.993 0.000) 6.993 3.763 ( 0.000 6.363 0.000) 6.363 3.788 ( 0.000 -1.330 0.000) 1.330 3.817 ( 0.000 1.465 0.000) 1.465 4.099 ( 0.000 -2.239 0.000) 2.239 4.330 ( 0.000 1.020 0.000) 1.020 4.490 ( 0.000 -2.062 0.000) 2.062 4.509 ( 0.000 -0.585 0.000) 0.585 4.523 ( 0.000 -0.614 0.000) 0.614 4.724 ( 0.000 -3.905 0.000) 3.905 5.027 ( 0.000 -2.043 0.000) 2.043 5.154 ( 0.000 2.522 0.000) 2.522 5.287 ( 0.000 -3.218 0.000) 3.218 5.403 ( 0.000 -4.922 0.000) 4.922 5.760 ( 0.000 -8.001 0.000) 8.001 6.414 ( 0.000 -3.659 0.000) 3.659 6.425 ( 0.000 2.751 0.000) 2.751 6.590 ( 0.000 6.484 0.000) 6.484 6.659 ( 0.000 1.710 0.000) 1.710 6.732 ( 0.000 -2.265 0.000) 2.265 6.842 ( 0.000 5.238 0.000) 5.238 6.897 ( 0.000 0.766 0.000) 0.766 6.915 ( 0.000 4.021 0.000) 4.021 7.001 ( 0.000 11.152 0.000) 11.152 7.075 ( 0.000 9.968 0.000) 9.968 7.083 ( 0.000 5.106 0.000) 5.106 7.310 ( 0.000 11.274 0.000) 11.274 7.338 ( 0.000 12.404 0.000) 12.404 7.576 ( 0.000 -0.940 0.000) 0.940 7.736 ( 0.000 -8.700 0.000) 8.700 8.061 ( 0.000 0.253 0.000) 0.253 8.230 ( 0.000 13.636 0.000) 13.636 8.310 ( 0.000 0.621 0.000) 0.621 8.442 ( 0.000 -5.535 0.000) 5.535 8.648 ( 0.000 -7.301 0.000) 7.301 8.823 ( 0.000 -1.475 0.000) 1.475 8.890 ( 0.000 -0.704 0.000) 0.704 8.965 ( 0.000 4.021 0.000) 4.021 9.628 ( 0.000 -9.115 0.000) 9.115 9.743 ( 0.000 -0.089 0.000) 0.089 9.784 ( 0.000 -0.388 0.000) 0.388 10.041 ( 0.000 -13.992 0.000) 13.992 10.169 ( 0.000 -3.809 0.000) 3.809 10.222 ( 0.000 12.430 0.000) 12.430 10.295 ( 0.000 -4.796 0.000) 4.796 10.349 ( 0.000 -2.932 0.000) 2.932 10.612 ( 0.000 13.335 0.000) 13.335 11.750 ( 0.000 -12.118 0.000) 12.118 11.882 ( 0.000 -11.263 0.000) 11.263 11.937 ( 0.000 -4.314 0.000) 4.314 12.153 ( 0.000 -9.838 0.000) 9.838 14.180 ( 0.000 0.453 0.000) 0.453 14.199 ( 0.000 1.825 0.000) 1.825 14.226 ( 0.000 -2.055 0.000) 2.055 15.072 ( 0.000 -2.440 0.000) 2.440 15.379 ( 0.000 -7.157 0.000) 7.157 15.634 ( 0.000 -9.353 0.000) 9.353 15.709 ( 0.000 -8.907 0.000) 8.907 15.831 ( 0.000 -10.824 0.000) 10.824 ======================= Grid point 6 (5/72) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 14.984 15.600 0.000) 21.630 0.687 ( 14.794 19.732 0.000) 24.662 1.317 ( 21.694 41.892 0.000) 47.176 1.605 ( -4.521 1.446 0.000) 4.747 1.620 ( -0.749 17.985 0.000) 18.000 1.652 ( -0.963 14.113 0.000) 14.146 1.720 ( -9.520 9.626 0.000) 13.538 1.858 ( 11.617 4.808 0.000) 12.573 1.909 ( 1.284 5.508 0.000) 5.655 2.035 ( 1.651 17.849 0.000) 17.926 2.075 ( -5.916 14.911 0.000) 16.042 2.186 ( -1.753 0.927 0.000) 1.983 2.309 ( 1.824 10.784 0.000) 10.937 2.388 ( -1.597 12.597 0.000) 12.698 2.404 ( 5.716 0.491 0.000) 5.737 2.510 ( 9.082 -0.965 0.000) 9.133 2.589 ( 0.041 3.416 0.000) 3.416 2.688 ( 1.455 6.418 0.000) 6.580 2.764 ( -0.089 16.147 0.000) 16.148 2.877 ( 4.751 4.933 0.000) 6.849 2.935 ( 2.937 0.512 0.000) 2.982 3.046 ( -5.712 10.596 0.000) 12.037 3.217 ( -15.172 13.826 0.000) 20.527 3.221 ( -1.587 14.537 0.000) 14.624 3.445 ( 4.692 -3.437 0.000) 5.816 3.554 ( 5.594 6.284 0.000) 8.413 3.689 ( -9.042 -0.699 0.000) 9.068 3.727 ( -3.552 4.878 0.000) 6.034 3.884 ( 4.620 0.985 0.000) 4.724 4.102 ( -2.341 -2.377 0.000) 3.336 4.318 ( 0.307 -5.183 0.000) 5.192 4.389 ( -5.408 -2.378 0.000) 5.907 4.532 ( -12.711 1.180 0.000) 12.765 4.555 ( -0.300 -2.526 0.000) 2.544 4.639 ( 7.392 -0.698 0.000) 7.425 4.999 ( -12.612 -0.197 0.000) 12.614 5.159 ( 9.972 -1.838 0.000) 10.140 5.317 ( 3.194 -0.531 0.000) 3.237 5.413 ( 0.810 -4.617 0.000) 4.688 5.735 ( -4.184 -6.011 0.000) 7.324 6.416 ( -0.615 5.063 0.000) 5.100 6.447 ( 2.579 1.045 0.000) 2.783 6.562 ( -2.002 4.576 0.000) 4.995 6.616 ( -7.090 8.769 0.000) 11.277 6.702 ( -1.255 0.944 0.000) 1.571 6.726 ( -3.787 1.235 0.000) 3.984 6.929 ( 1.832 1.949 0.000) 2.675 6.941 ( 0.026 14.124 0.000) 14.124 7.017 ( 6.826 2.355 0.000) 7.221 7.067 ( 2.028 9.393 0.000) 9.609 7.290 ( -1.779 10.151 0.000) 10.306 7.306 ( 0.476 9.695 0.000) 9.707 7.362 ( 17.796 5.210 0.000) 18.543 7.604 ( 2.657 0.226 0.000) 2.666 7.771 ( 3.372 -6.358 0.000) 7.197 8.059 ( -0.685 0.486 0.000) 0.840 8.139 ( -7.313 8.069 0.000) 10.890 8.223 ( -6.903 1.877 0.000) 7.154 8.476 ( 1.719 1.926 0.000) 2.582 8.658 ( 1.151 -7.156 0.000) 7.248 8.771 ( -3.951 -2.716 0.000) 4.794 8.922 ( -0.828 -1.042 0.000) 1.331 9.010 ( 4.810 1.746 0.000) 5.117 9.360 ( -17.443 5.970 0.000) 18.436 9.765 ( -1.704 -1.154 0.000) 2.058 9.796 ( 2.478 0.894 0.000) 2.635 10.057 ( 1.423 -12.481 0.000) 12.562 10.118 ( -1.762 -0.416 0.000) 1.811 10.265 ( -0.068 -5.943 0.000) 5.944 10.334 ( -1.449 -4.222 0.000) 4.464 10.336 ( 6.324 2.531 0.000) 6.811 10.613 ( -0.226 13.426 0.000) 13.428 11.731 ( -1.445 -11.034 0.000) 11.128 11.889 ( -4.616 -5.543 0.000) 7.213 11.938 ( 4.900 -11.051 0.000) 12.089 12.141 ( -1.343 -9.779 0.000) 9.871 14.168 ( -0.215 1.044 0.000) 1.066 14.174 ( -1.718 3.735 0.000) 4.111 14.293 ( 5.398 -1.568 0.000) 5.621 14.750 ( -16.395 11.085 0.000) 19.791 15.446 ( 1.822 -10.031 0.000) 10.196 15.608 ( -2.847 -9.387 0.000) 9.810 15.735 ( 2.179 -8.972 0.000) 9.233 15.807 ( -1.875 -10.277 0.000) 10.447 ======================= Grid point 7 (6/72) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 23.660 6.532 0.000) 24.545 1.009 ( 18.139 12.069 0.000) 21.787 1.362 ( -16.917 6.626 0.000) 18.169 1.397 ( -19.584 8.554 0.000) 21.370 1.663 ( 1.781 15.459 0.000) 15.561 1.663 ( 0.767 16.230 0.000) 16.248 1.748 ( 18.373 22.262 0.000) 28.865 1.936 ( -2.370 10.726 0.000) 10.985 1.980 ( -0.727 11.123 0.000) 11.146 1.983 ( 2.411 18.573 0.000) 18.729 2.135 ( 4.517 4.147 0.000) 6.132 2.303 ( 15.328 4.823 0.000) 16.069 2.315 ( -3.267 8.870 0.000) 9.453 2.382 ( 3.265 9.680 0.000) 10.216 2.444 ( -8.226 10.368 0.000) 13.235 2.543 ( -1.694 -0.752 0.000) 1.854 2.600 ( -0.571 1.987 0.000) 2.068 2.654 ( -10.277 5.444 0.000) 11.630 2.780 ( -3.563 13.172 0.000) 13.645 2.782 ( 0.894 14.694 0.000) 14.721 3.048 ( 9.142 -1.345 0.000) 9.241 3.063 ( 10.243 0.496 0.000) 10.255 3.125 ( 0.561 17.466 0.000) 17.475 3.178 ( -2.822 13.964 0.000) 14.246 3.407 ( -8.320 -2.680 0.000) 8.741 3.434 ( -13.041 0.722 0.000) 13.061 3.707 ( 3.280 6.576 0.000) 7.348 3.713 ( 5.917 4.274 0.000) 7.299 3.952 ( 2.206 -0.365 0.000) 2.236 4.004 ( -5.823 -2.344 0.000) 6.278 4.289 ( -4.832 -0.947 0.000) 4.924 4.291 ( -4.720 -0.235 0.000) 4.726 4.387 ( 1.210 -3.796 0.000) 3.984 4.471 ( -6.755 -6.202 0.000) 9.171 4.768 ( 4.917 0.567 0.000) 4.949 4.837 ( -4.006 0.574 0.000) 4.047 5.358 ( 10.116 -0.547 0.000) 10.130 5.381 ( 2.840 -1.155 0.000) 3.066 5.426 ( 1.195 -4.365 0.000) 4.526 5.590 ( -10.503 -3.497 0.000) 11.070 6.412 ( 0.513 12.387 0.000) 12.398 6.448 ( -3.049 20.500 0.000) 20.726 6.521 ( -0.081 -5.624 0.000) 5.624 6.535 ( -1.012 -0.114 0.000) 1.018 6.705 ( 1.156 1.062 0.000) 1.570 6.718 ( 0.158 0.226 0.000) 0.276 6.967 ( 1.629 2.025 0.000) 2.599 6.972 ( 1.394 6.875 0.000) 7.015 7.104 ( 2.079 3.184 0.000) 3.803 7.107 ( 1.448 6.910 0.000) 7.060 7.260 ( -0.850 8.717 0.000) 8.759 7.270 ( -1.796 9.249 0.000) 9.422 7.685 ( 5.617 2.097 0.000) 5.996 7.714 ( 10.172 3.541 0.000) 10.771 7.855 ( 8.163 -1.198 0.000) 8.251 8.022 ( -3.968 1.464 0.000) 4.230 8.027 ( -2.397 4.603 0.000) 5.190 8.089 ( -7.330 4.644 0.000) 8.677 8.511 ( 3.888 5.458 0.000) 6.702 8.669 ( -9.550 -0.367 0.000) 9.557 8.691 ( 2.380 -6.515 0.000) 6.936 8.769 ( -8.334 -1.249 0.000) 8.428 9.126 ( 6.307 -0.243 0.000) 6.311 9.207 ( -2.519 1.461 0.000) 2.912 9.738 ( -0.427 -1.238 0.000) 1.310 9.770 ( -3.384 0.430 0.000) 3.412 10.086 ( 1.461 -9.686 0.000) 9.795 10.105 ( -0.447 -6.114 0.000) 6.130 10.273 ( 1.099 -8.760 0.000) 8.829 10.302 ( -1.789 -6.916 0.000) 7.143 10.478 ( 7.542 8.619 0.000) 11.453 10.584 ( -3.363 12.375 0.000) 12.824 11.728 ( 1.526 -9.369 0.000) 9.492 11.792 ( -4.933 -7.720 0.000) 9.162 12.030 ( 4.435 -10.658 0.000) 11.544 12.100 ( -2.960 -10.094 0.000) 10.519 14.160 ( 0.194 3.949 0.000) 3.954 14.167 ( -0.214 2.667 0.000) 2.675 14.405 ( 6.344 0.082 0.000) 6.345 14.537 ( -8.099 4.517 0.000) 9.274 15.478 ( 2.279 -9.403 0.000) 9.675 15.538 ( -3.932 -9.322 0.000) 10.117 15.767 ( 0.996 -9.078 0.000) 9.132 15.780 ( -0.845 -9.457 0.000) 9.495 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 0.922 ( 0.000 22.812 0.000) 22.812 1.025 ( 0.000 24.371 0.000) 24.371 1.717 ( 0.000 6.585 0.000) 6.585 1.840 ( 0.000 10.847 0.000) 10.847 1.922 ( 0.000 3.724 0.000) 3.724 2.008 ( 0.000 17.147 0.000) 17.147 2.021 ( 0.000 40.715 0.000) 40.715 2.051 ( 0.000 20.765 0.000) 20.765 2.100 ( 0.000 12.447 0.000) 12.447 2.239 ( 0.000 1.343 0.000) 1.343 2.340 ( 0.000 3.199 0.000) 3.199 2.379 ( 0.000 0.102 0.000) 0.102 2.500 ( 0.000 30.323 0.000) 30.323 2.507 ( 0.000 10.327 0.000) 10.327 2.531 ( 0.000 19.798 0.000) 19.798 2.670 ( 0.000 6.511 0.000) 6.511 2.711 ( 0.000 14.927 0.000) 14.927 2.896 ( 0.000 9.628 0.000) 9.628 2.905 ( 0.000 6.057 0.000) 6.057 2.919 ( 0.000 2.046 0.000) 2.046 3.161 ( 0.000 20.537 0.000) 20.537 3.381 ( 0.000 16.448 0.000) 16.448 3.438 ( 0.000 5.289 0.000) 5.289 3.614 ( 0.000 21.057 0.000) 21.057 3.662 ( 0.000 12.204 0.000) 12.204 3.685 ( 0.000 10.909 0.000) 10.909 3.791 ( 0.000 8.340 0.000) 8.340 3.876 ( 0.000 5.054 0.000) 5.054 4.036 ( 0.000 22.353 0.000) 22.353 4.063 ( 0.000 -0.167 0.000) 0.167 4.409 ( 0.000 8.585 0.000) 8.585 4.442 ( 0.000 -2.215 0.000) 2.215 4.463 ( 0.000 -5.466 0.000) 5.466 4.486 ( 0.000 -1.854 0.000) 1.854 4.731 ( 0.000 6.243 0.000) 6.243 4.986 ( 0.000 -2.015 0.000) 2.015 5.213 ( 0.000 3.061 0.000) 3.061 5.214 ( 0.000 -3.907 0.000) 3.907 5.299 ( 0.000 -5.583 0.000) 5.583 5.580 ( 0.000 -9.446 0.000) 9.446 6.341 ( 0.000 -6.626 0.000) 6.626 6.351 ( 0.000 -2.583 0.000) 2.583 6.643 ( 0.000 -3.382 0.000) 3.382 6.675 ( 0.000 -3.462 0.000) 3.462 6.787 ( 0.000 7.851 0.000) 7.851 6.918 ( 0.000 3.308 0.000) 3.308 6.925 ( 0.000 1.348 0.000) 1.348 6.971 ( 0.000 1.994 0.000) 1.994 7.217 ( 0.000 6.738 0.000) 6.738 7.281 ( 0.000 14.686 0.000) 14.686 7.338 ( 0.000 14.730 0.000) 14.730 7.519 ( 0.000 7.200 0.000) 7.200 7.587 ( 0.000 2.744 0.000) 2.744 7.628 ( 0.000 -1.296 0.000) 1.296 7.651 ( 0.000 18.508 0.000) 18.508 8.043 ( 0.000 -2.613 0.000) 2.613 8.295 ( 0.000 -9.084 0.000) 9.084 8.364 ( 0.000 5.957 0.000) 5.957 8.490 ( 0.000 -7.463 0.000) 7.463 8.520 ( 0.000 16.243 0.000) 16.243 8.790 ( 0.000 -1.516 0.000) 1.516 8.865 ( 0.000 -2.182 0.000) 2.182 9.059 ( 0.000 5.086 0.000) 5.086 9.430 ( 0.000 -10.424 0.000) 10.424 9.765 ( 0.000 1.653 0.000) 1.653 9.775 ( 0.000 -0.397 0.000) 0.397 9.780 ( 0.000 -12.450 0.000) 12.450 10.038 ( 0.000 -6.321 0.000) 6.321 10.263 ( 0.000 -5.931 0.000) 5.931 10.272 ( 0.000 1.219 0.000) 1.219 10.457 ( 0.000 10.310 0.000) 10.310 10.820 ( 0.000 6.890 0.000) 6.890 11.437 ( 0.000 -18.594 0.000) 18.594 11.563 ( 0.000 -21.162 0.000) 21.162 11.795 ( 0.000 -10.739 0.000) 10.739 11.877 ( 0.000 -18.146 0.000) 18.146 14.181 ( 0.000 -2.294 0.000) 2.294 14.199 ( 0.000 1.660 0.000) 1.660 14.220 ( 0.000 -0.220 0.000) 0.220 15.002 ( 0.000 -4.650 0.000) 4.650 15.188 ( 0.000 -11.964 0.000) 11.964 15.382 ( 0.000 -16.085 0.000) 16.085 15.470 ( 0.000 -15.155 0.000) 15.155 15.554 ( 0.000 -16.541 0.000) 16.541 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 4.608 21.545 0.000) 22.032 1.105 ( 8.077 21.876 0.000) 23.319 1.680 ( -2.782 6.219 0.000) 6.813 1.878 ( -7.160 8.199 0.000) 10.885 1.974 ( 10.261 10.292 0.000) 14.533 1.991 ( -4.360 11.549 0.000) 12.345 2.008 ( -1.547 18.716 0.000) 18.779 2.090 ( 3.423 14.821 0.000) 15.211 2.103 ( 6.757 32.670 0.000) 33.362 2.213 ( -0.353 3.045 0.000) 3.065 2.379 ( -2.444 8.666 0.000) 9.004 2.426 ( -2.422 10.196 0.000) 10.480 2.468 ( 4.733 7.783 0.000) 9.109 2.562 ( 5.066 10.714 0.000) 11.851 2.583 ( 9.249 27.038 0.000) 28.576 2.627 ( -5.508 10.209 0.000) 11.600 2.651 ( -1.350 5.780 0.000) 5.936 2.802 ( -2.554 4.249 0.000) 4.957 2.987 ( 5.175 5.917 0.000) 7.861 3.080 ( 8.454 13.377 0.000) 15.824 3.145 ( -1.559 19.043 0.000) 19.107 3.297 ( -8.394 17.961 0.000) 19.826 3.433 ( -1.081 2.397 0.000) 2.629 3.579 ( -3.186 20.375 0.000) 20.623 3.601 ( -5.103 14.687 0.000) 15.549 3.699 ( -8.799 9.264 0.000) 12.777 3.745 ( 5.139 11.291 0.000) 12.406 3.896 ( 1.745 6.739 0.000) 6.961 4.034 ( -0.619 19.547 0.000) 19.556 4.070 ( -1.238 0.507 0.000) 1.337 4.224 ( -7.214 -2.707 0.000) 7.705 4.383 ( -3.335 2.147 0.000) 3.966 4.484 ( -3.060 -4.536 0.000) 5.471 4.582 ( -4.743 4.995 0.000) 6.888 4.687 ( 5.754 6.599 0.000) 8.755 5.002 ( -11.170 0.676 0.000) 11.191 5.114 ( 10.188 -2.764 0.000) 10.556 5.314 ( 2.965 -0.061 0.000) 2.965 5.314 ( 1.483 -5.273 0.000) 5.478 5.591 ( -1.006 -8.374 0.000) 8.435 6.350 ( 1.145 -5.834 0.000) 5.945 6.386 ( 2.708 -3.532 0.000) 4.451 6.672 ( 2.117 -3.016 0.000) 3.685 6.696 ( 1.791 -1.183 0.000) 2.146 6.767 ( -1.738 8.284 0.000) 8.465 6.780 ( -4.846 4.515 0.000) 6.624 6.934 ( -1.287 -0.294 0.000) 1.320 7.044 ( 2.784 1.477 0.000) 3.151 7.266 ( -0.647 15.159 0.000) 15.172 7.318 ( 1.048 13.963 0.000) 14.002 7.435 ( 12.991 2.912 0.000) 13.314 7.478 ( -3.195 6.686 0.000) 7.410 7.551 ( 0.011 9.359 0.000) 9.359 7.627 ( 4.399 2.711 0.000) 5.167 7.775 ( 7.270 10.396 0.000) 12.686 8.064 ( 1.174 -0.877 0.000) 1.465 8.192 ( -7.737 -3.150 0.000) 8.354 8.301 ( -4.894 7.154 0.000) 8.668 8.501 ( 1.388 -7.282 0.000) 7.414 8.610 ( 5.734 11.638 0.000) 12.974 8.723 ( -5.465 -2.237 0.000) 5.906 8.878 ( -1.133 -3.610 0.000) 3.784 9.053 ( 0.368 2.588 0.000) 2.614 9.334 ( -8.472 -5.696 0.000) 10.208 9.701 ( -3.022 -6.251 0.000) 6.943 9.822 ( 2.934 1.776 0.000) 3.430 9.869 ( 4.812 -5.568 0.000) 7.360 10.043 ( 0.110 -4.558 0.000) 4.559 10.179 ( -7.226 -1.456 0.000) 7.371 10.234 ( -2.856 -5.672 0.000) 6.351 10.501 ( 5.176 9.524 0.000) 10.839 10.826 ( 0.118 7.447 0.000) 7.448 11.426 ( -0.218 -18.908 0.000) 18.909 11.625 ( 5.214 -20.710 0.000) 21.356 11.709 ( -7.654 -13.312 0.000) 15.355 11.867 ( -1.679 -17.843 0.000) 17.922 14.201 ( 1.841 2.281 0.000) 2.931 14.220 ( 0.095 0.847 0.000) 0.853 14.255 ( 5.534 -2.086 0.000) 5.914 14.845 ( -12.866 0.075 0.000) 12.866 15.208 ( 0.910 -14.017 0.000) 14.046 15.355 ( -2.771 -16.021 0.000) 16.258 15.498 ( 2.279 -14.762 0.000) 14.936 15.543 ( -0.790 -15.897 0.000) 15.916 ======================= Grid point 12 (9/72) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 18.241 13.606 0.000) 22.756 1.304 ( 12.338 16.729 0.000) 20.787 1.539 ( -11.491 11.054 0.000) 15.945 1.564 ( -21.812 9.075 0.000) 23.625 2.007 ( 2.434 13.722 0.000) 13.936 2.016 ( 1.360 19.012 0.000) 19.060 2.146 ( 2.481 12.575 0.000) 12.817 2.171 ( 4.030 8.599 0.000) 9.496 2.192 ( 1.172 13.395 0.000) 13.446 2.260 ( -5.046 16.425 0.000) 17.183 2.269 ( 11.636 9.838 0.000) 15.238 2.440 ( -1.852 2.408 0.000) 3.037 2.518 ( -1.738 5.015 0.000) 5.308 2.573 ( -8.055 5.597 0.000) 9.809 2.634 ( 8.465 13.626 0.000) 16.042 2.664 ( 4.334 10.012 0.000) 10.910 2.764 ( 7.913 24.911 0.000) 26.138 2.833 ( 4.540 7.203 0.000) 8.514 3.067 ( -0.231 10.140 0.000) 10.143 3.092 ( -9.065 20.354 0.000) 22.281 3.124 ( 2.889 10.646 0.000) 11.031 3.188 ( 0.407 13.440 0.000) 13.446 3.388 ( -2.201 4.947 0.000) 5.415 3.471 ( -11.485 6.843 0.000) 13.369 3.527 ( -1.592 18.507 0.000) 18.575 3.529 ( -2.268 18.802 0.000) 18.938 3.880 ( 7.818 9.886 0.000) 12.604 3.933 ( 2.218 8.404 0.000) 8.692 3.993 ( -4.493 5.584 0.000) 7.168 3.994 ( -3.886 12.779 0.000) 13.357 4.205 ( 3.424 -4.932 0.000) 6.004 4.334 ( -8.234 -1.444 0.000) 8.360 4.377 ( 0.323 4.255 0.000) 4.267 4.453 ( -6.170 9.785 0.000) 11.568 4.806 ( 4.597 3.984 0.000) 6.083 4.870 ( -3.432 3.161 0.000) 4.666 5.308 ( 8.192 -5.625 0.000) 9.937 5.346 ( 0.508 -2.687 0.000) 2.735 5.353 ( 4.033 -2.250 0.000) 4.618 5.506 ( -7.649 -5.134 0.000) 9.213 6.384 ( 2.184 -5.076 0.000) 5.526 6.413 ( -0.301 -4.891 0.000) 4.900 6.674 ( -0.161 -0.810 0.000) 0.826 6.697 ( -1.928 0.626 0.000) 2.027 6.764 ( 1.500 9.461 0.000) 9.579 6.771 ( 1.167 8.810 0.000) 8.887 6.950 ( 2.807 -2.102 0.000) 3.507 7.021 ( -3.836 -0.485 0.000) 3.866 7.279 ( 1.766 11.385 0.000) 11.521 7.312 ( -1.199 11.575 0.000) 11.636 7.435 ( -0.928 7.576 0.000) 7.633 7.449 ( -2.300 6.784 0.000) 7.164 7.749 ( 7.728 4.226 0.000) 8.808 7.825 ( 11.562 4.757 0.000) 12.503 7.875 ( 5.203 6.394 0.000) 8.243 8.040 ( -4.499 0.155 0.000) 4.501 8.096 ( 0.800 2.783 0.000) 2.896 8.209 ( -6.135 8.276 0.000) 10.302 8.544 ( 3.215 -6.685 0.000) 7.418 8.620 ( -4.903 -3.645 0.000) 6.110 8.676 ( 2.134 8.988 0.000) 9.238 8.772 ( -8.302 -0.468 0.000) 8.315 9.107 ( 4.951 -1.252 0.000) 5.107 9.201 ( -5.072 -1.705 0.000) 5.351 9.685 ( 2.038 -3.848 0.000) 4.354 9.779 ( -6.444 1.041 0.000) 6.527 9.955 ( 4.193 -4.153 0.000) 5.901 10.024 ( -2.767 -2.703 0.000) 3.868 10.110 ( 1.127 -5.993 0.000) 6.098 10.167 ( -3.832 -5.474 0.000) 6.682 10.654 ( 9.546 8.554 0.000) 12.818 10.794 ( -4.371 8.598 0.000) 9.646 11.449 ( 3.084 -18.622 0.000) 18.875 11.553 ( -7.748 -16.852 0.000) 18.548 11.726 ( 5.098 -20.279 0.000) 20.910 11.812 ( -3.949 -19.186 0.000) 19.588 14.227 ( 0.562 2.510 0.000) 2.572 14.229 ( 0.696 3.261 0.000) 3.335 14.397 ( 9.357 -0.968 0.000) 9.407 14.601 ( -12.163 1.419 0.000) 12.245 15.233 ( 2.124 -15.160 0.000) 15.308 15.289 ( -3.669 -15.652 0.000) 16.076 15.529 ( 0.803 -14.583 0.000) 14.605 15.535 ( -0.111 -14.963 0.000) 14.964 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.00 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 0.000 19.145 0.000) 19.145 1.457 ( 0.000 19.699 0.000) 19.699 1.860 ( 0.000 8.196 0.000) 8.196 1.989 ( 0.000 3.247 0.000) 3.247 2.071 ( 0.000 12.750 0.000) 12.750 2.172 ( 0.000 1.880 0.000) 1.880 2.264 ( 0.000 1.183 0.000) 1.183 2.328 ( 0.000 11.155 0.000) 11.155 2.344 ( 0.000 -1.084 0.000) 1.084 2.428 ( 0.000 3.027 0.000) 3.027 2.475 ( 0.000 21.844 0.000) 21.844 2.621 ( 0.000 18.536 0.000) 18.536 2.764 ( 0.000 16.541 0.000) 16.541 2.786 ( 0.000 3.194 0.000) 3.194 2.821 ( 0.000 9.308 0.000) 9.308 2.933 ( 0.000 10.210 0.000) 10.210 2.969 ( 0.000 12.006 0.000) 12.006 3.064 ( 0.000 10.896 0.000) 10.896 3.071 ( 0.000 9.795 0.000) 9.795 3.279 ( 0.000 33.396 0.000) 33.396 3.498 ( 0.000 17.209 0.000) 17.209 3.498 ( 0.000 2.183 0.000) 2.183 3.684 ( 0.000 0.456 0.000) 0.456 3.722 ( 0.000 13.098 0.000) 13.098 3.810 ( 0.000 1.843 0.000) 1.843 3.979 ( 0.000 2.664 0.000) 2.664 4.081 ( 0.000 23.803 0.000) 23.803 4.162 ( 0.000 10.741 0.000) 10.741 4.214 ( 0.000 24.493 0.000) 24.493 4.372 ( 0.000 -1.313 0.000) 1.313 4.433 ( 0.000 0.244 0.000) 0.244 4.461 ( 0.000 5.926 0.000) 5.926 4.563 ( 0.000 26.849 0.000) 26.849 4.679 ( 0.000 16.105 0.000) 16.105 4.958 ( 0.000 0.430 0.000) 0.430 4.966 ( 0.000 17.502 0.000) 17.502 5.151 ( 0.000 -1.970 0.000) 1.970 5.194 ( 0.000 -4.403 0.000) 4.403 5.247 ( 0.000 -0.167 0.000) 0.167 5.439 ( 0.000 -3.643 0.000) 3.643 6.247 ( 0.000 -1.990 0.000) 1.990 6.320 ( 0.000 -0.648 0.000) 0.648 6.559 ( 0.000 -4.231 0.000) 4.231 6.605 ( 0.000 -3.525 0.000) 3.525 6.859 ( 0.000 0.377 0.000) 0.377 6.924 ( 0.000 -1.574 0.000) 1.574 6.966 ( 0.000 1.065 0.000) 1.065 6.985 ( 0.000 -0.808 0.000) 0.808 7.263 ( 0.000 -1.337 0.000) 1.337 7.488 ( 0.000 4.483 0.000) 4.483 7.552 ( 0.000 -1.250 0.000) 1.250 7.589 ( 0.000 10.480 0.000) 10.480 7.681 ( 0.000 6.265 0.000) 6.265 7.691 ( 0.000 5.598 0.000) 5.598 7.954 ( 0.000 -6.344 0.000) 6.344 7.964 ( 0.000 6.330 0.000) 6.330 8.159 ( 0.000 1.989 0.000) 1.989 8.404 ( 0.000 -0.743 0.000) 0.743 8.537 ( 0.000 10.489 0.000) 10.489 8.782 ( 0.000 0.780 0.000) 0.780 8.791 ( 0.000 -5.830 0.000) 5.830 8.830 ( 0.000 14.044 0.000) 14.044 9.151 ( 0.000 4.644 0.000) 4.644 9.235 ( 0.000 -9.519 0.000) 9.519 9.585 ( 0.000 -6.894 0.000) 6.894 9.774 ( 0.000 0.311 0.000) 0.311 9.791 ( 0.000 0.398 0.000) 0.398 9.987 ( 0.000 0.311 0.000) 0.311 10.124 ( 0.000 -8.025 0.000) 8.025 10.321 ( 0.000 3.980 0.000) 3.980 10.534 ( 0.000 -4.958 0.000) 4.958 10.834 ( 0.000 -6.596 0.000) 6.596 11.090 ( 0.000 -26.335 0.000) 26.335 11.138 ( 0.000 -8.672 0.000) 8.672 11.480 ( 0.000 -21.431 0.000) 21.431 11.515 ( 0.000 -18.010 0.000) 18.010 14.142 ( 0.000 -1.857 0.000) 1.857 14.188 ( 0.000 -2.659 0.000) 2.659 14.249 ( 0.000 3.501 0.000) 3.501 14.894 ( 0.000 -6.374 0.000) 6.374 14.940 ( 0.000 -12.961 0.000) 12.961 15.038 ( 0.000 -18.512 0.000) 18.512 15.151 ( 0.000 -16.787 0.000) 16.787 15.236 ( 0.000 -15.048 0.000) 15.048 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.20 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 2.308 19.626 0.000) 19.761 1.500 ( 4.414 18.151 0.000) 18.680 1.824 ( -1.766 8.267 0.000) 8.454 2.008 ( 1.964 4.985 0.000) 5.358 2.116 ( -13.737 4.130 0.000) 14.345 2.143 ( 2.818 6.857 0.000) 7.414 2.256 ( 4.561 5.898 0.000) 7.456 2.309 ( 10.098 6.081 0.000) 11.788 2.368 ( 0.197 8.661 0.000) 8.663 2.476 ( -0.063 11.097 0.000) 11.097 2.504 ( -2.156 4.553 0.000) 5.038 2.626 ( -4.652 8.685 0.000) 9.852 2.674 ( 5.017 14.727 0.000) 15.559 2.742 ( -1.492 10.688 0.000) 10.792 2.821 ( -5.652 15.433 0.000) 16.435 2.853 ( 1.030 7.862 0.000) 7.929 2.939 ( -4.825 14.727 0.000) 15.497 3.091 ( 7.161 7.875 0.000) 10.644 3.280 ( -0.215 25.952 0.000) 25.953 3.319 ( 11.822 8.834 0.000) 14.758 3.406 ( -6.157 6.853 0.000) 9.213 3.575 ( 4.693 18.994 0.000) 19.565 3.621 ( -6.557 9.793 0.000) 11.786 3.648 ( -4.749 2.593 0.000) 5.411 3.870 ( 4.337 2.961 0.000) 5.252 3.948 ( -2.441 5.736 0.000) 6.234 4.039 ( -4.368 15.154 0.000) 15.771 4.107 ( -9.784 14.403 0.000) 17.412 4.171 ( -0.783 13.353 0.000) 13.376 4.315 ( -0.651 14.858 0.000) 14.872 4.406 ( -3.526 1.290 0.000) 3.755 4.454 ( -1.690 13.669 0.000) 13.773 4.585 ( 2.888 22.950 0.000) 23.131 4.782 ( 4.494 14.742 0.000) 15.411 4.898 ( -0.600 12.925 0.000) 12.939 5.041 ( -5.926 4.150 0.000) 7.235 5.063 ( 6.105 0.303 0.000) 6.113 5.219 ( 2.692 -3.655 0.000) 4.539 5.294 ( 0.893 -2.661 0.000) 2.807 5.443 ( -0.404 -5.216 0.000) 5.231 6.269 ( 2.151 -1.633 0.000) 2.701 6.332 ( 0.924 -2.145 0.000) 2.335 6.607 ( 3.313 -2.626 0.000) 4.228 6.651 ( 4.150 -2.895 0.000) 5.060 6.821 ( -3.539 -1.313 0.000) 3.774 6.836 ( -1.214 1.034 0.000) 1.595 6.953 ( -0.606 1.527 0.000) 1.643 7.061 ( 1.688 0.384 0.000) 1.731 7.397 ( 9.600 -3.955 0.000) 10.382 7.449 ( -2.063 0.957 0.000) 2.274 7.525 ( -1.368 1.157 0.000) 1.792 7.566 ( -2.437 9.793 0.000) 10.092 7.703 ( 2.923 5.936 0.000) 6.617 7.713 ( 2.641 4.828 0.000) 5.503 8.017 ( 4.816 -3.080 0.000) 5.717 8.038 ( 5.640 -0.119 0.000) 5.641 8.130 ( -1.470 11.348 0.000) 11.443 8.397 ( -0.360 -2.994 0.000) 3.015 8.492 ( -3.651 11.153 0.000) 11.735 8.676 ( -6.221 -3.448 0.000) 7.112 8.785 ( -4.824 -5.241 0.000) 7.123 8.855 ( 1.000 10.499 0.000) 10.547 9.113 ( -2.479 4.384 0.000) 5.036 9.212 ( -1.835 -5.823 0.000) 6.106 9.567 ( -0.428 -5.473 0.000) 5.490 9.826 ( 4.506 0.018 0.000) 4.506 9.859 ( 4.774 1.205 0.000) 4.924 10.003 ( 1.093 0.428 0.000) 1.174 10.122 ( -0.307 -5.762 0.000) 5.770 10.201 ( -11.152 3.226 0.000) 11.609 10.565 ( 4.754 -6.155 0.000) 7.777 10.856 ( 2.057 -5.902 0.000) 6.250 11.085 ( -0.927 -16.424 0.000) 16.450 11.185 ( 4.525 -19.403 0.000) 19.923 11.378 ( -9.985 -19.488 0.000) 21.897 11.480 ( -3.702 -21.395 0.000) 21.713 14.203 ( 6.154 -2.442 0.000) 6.621 14.210 ( 2.060 -1.535 0.000) 2.570 14.268 ( 1.699 3.735 0.000) 4.103 14.795 ( -9.059 -4.681 0.000) 10.197 14.923 ( -1.345 -14.653 0.000) 14.714 15.014 ( -2.397 -18.284 0.000) 18.441 15.194 ( 3.150 -15.699 0.000) 16.012 15.235 ( 0.025 -14.731 0.000) 14.731 ======================= Grid point 17 (12/72) ======================= q-point: ( 0.40 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 10.090 15.964 0.000) 18.886 1.604 ( 4.829 13.237 0.000) 14.091 1.760 ( -5.598 11.008 0.000) 12.349 1.769 ( -16.071 11.857 0.000) 19.971 2.136 ( 7.180 3.435 0.000) 7.959 2.212 ( 2.925 1.521 0.000) 3.297 2.329 ( -1.199 10.069 0.000) 10.140 2.380 ( -4.689 4.659 0.000) 6.610 2.392 ( 6.558 8.312 0.000) 10.588 2.506 ( 4.348 6.541 0.000) 7.854 2.508 ( 4.111 9.750 0.000) 10.581 2.547 ( -5.666 14.459 0.000) 15.529 2.732 ( -1.505 11.858 0.000) 11.953 2.742 ( -1.319 7.204 0.000) 7.324 2.779 ( 2.754 13.091 0.000) 13.378 2.817 ( -3.078 7.310 0.000) 7.931 2.957 ( 8.118 11.051 0.000) 13.713 3.160 ( -10.181 5.768 0.000) 11.701 3.242 ( 6.626 6.811 0.000) 9.502 3.372 ( 3.637 15.742 0.000) 16.156 3.384 ( -5.624 6.091 0.000) 8.290 3.482 ( -7.318 12.846 0.000) 14.784 3.642 ( 4.965 9.807 0.000) 10.992 3.667 ( 4.014 24.330 0.000) 24.659 3.879 ( -4.782 14.380 0.000) 15.155 3.909 ( -8.244 18.040 0.000) 19.835 3.945 ( 2.621 1.572 0.000) 3.056 3.972 ( -1.267 -0.276 0.000) 1.297 4.189 ( 3.021 9.696 0.000) 10.156 4.293 ( -7.215 5.180 0.000) 8.882 4.343 ( 2.723 20.879 0.000) 21.056 4.402 ( -3.268 20.565 0.000) 20.823 4.665 ( 4.935 20.987 0.000) 21.559 4.755 ( -4.314 20.103 0.000) 20.561 4.950 ( 2.845 11.094 0.000) 11.453 4.981 ( -1.231 9.110 0.000) 9.192 5.182 ( 5.841 -6.528 0.000) 8.760 5.269 ( -3.228 -5.336 0.000) 6.237 5.298 ( 5.449 -2.991 0.000) 6.216 5.398 ( -4.374 -4.930 0.000) 6.591 6.314 ( 2.149 -1.888 0.000) 2.861 6.339 ( -0.426 -2.921 0.000) 2.952 6.643 ( 1.580 -0.737 0.000) 1.744 6.685 ( -2.060 -0.191 0.000) 2.069 6.815 ( 4.485 -3.670 0.000) 5.796 6.876 ( 1.265 1.288 0.000) 1.805 6.973 ( 1.779 3.770 0.000) 4.168 7.013 ( -3.852 0.812 0.000) 3.936 7.441 ( 0.884 4.440 0.000) 4.527 7.483 ( -1.820 2.571 0.000) 3.150 7.518 ( 0.193 0.833 0.000) 0.855 7.518 ( -0.514 3.872 0.000) 3.906 7.785 ( 4.723 -2.100 0.000) 5.169 7.816 ( 4.607 -4.024 0.000) 6.117 8.043 ( -0.268 4.885 0.000) 4.892 8.068 ( -0.088 3.593 0.000) 3.595 8.235 ( 9.220 13.658 0.000) 16.479 8.409 ( -7.134 11.422 0.000) 13.467 8.422 ( 3.966 -5.584 0.000) 6.849 8.545 ( -7.986 -3.632 0.000) 8.773 8.702 ( 0.410 -6.618 0.000) 6.631 8.796 ( -6.619 1.834 0.000) 6.868 9.124 ( 3.030 3.814 0.000) 4.871 9.176 ( -2.159 -0.285 0.000) 2.178 9.621 ( 7.132 -1.871 0.000) 7.373 9.821 ( -11.055 3.132 0.000) 11.490 9.913 ( 4.192 -0.315 0.000) 4.204 9.975 ( -2.760 -2.364 0.000) 3.635 10.083 ( 0.639 2.490 0.000) 2.571 10.108 ( -1.201 -1.111 0.000) 1.636 10.735 ( 12.009 -4.081 0.000) 12.684 10.883 ( -1.019 -1.094 0.000) 1.495 11.063 ( -0.562 -18.749 0.000) 18.757 11.152 ( -11.493 -23.504 0.000) 26.163 11.283 ( 5.532 -22.774 0.000) 23.436 11.389 ( -5.537 -22.818 0.000) 23.480 14.254 ( 2.236 0.474 0.000) 2.286 14.278 ( 0.044 1.210 0.000) 1.211 14.374 ( 10.409 -0.888 0.000) 10.447 14.590 ( -11.886 -2.347 0.000) 12.115 14.917 ( 1.076 -16.569 0.000) 16.604 14.959 ( -3.010 -17.601 0.000) 17.857 15.236 ( 1.068 -14.709 0.000) 14.748 15.239 ( 0.332 -14.409 0.000) 14.413 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 1.656 ( 0.000 14.156 0.000) 14.156 1.770 ( 0.000 12.190 0.000) 12.190 2.025 ( 0.000 8.428 0.000) 8.428 2.057 ( 0.000 4.029 0.000) 4.029 2.177 ( 0.000 -0.489 0.000) 0.489 2.264 ( 0.000 1.604 0.000) 1.604 2.319 ( 0.000 -1.079 0.000) 1.079 2.342 ( 0.000 12.130 0.000) 12.130 2.442 ( 0.000 -0.805 0.000) 0.805 2.547 ( 0.000 11.516 0.000) 11.516 2.794 ( 0.000 3.512 0.000) 3.512 2.826 ( 0.000 2.428 0.000) 2.428 2.877 ( 0.000 19.145 0.000) 19.145 2.914 ( 0.000 2.919 0.000) 2.919 3.090 ( 0.000 13.274 0.000) 13.274 3.178 ( 0.000 8.979 0.000) 8.979 3.207 ( 0.000 4.209 0.000) 4.209 3.236 ( 0.000 18.053 0.000) 18.053 3.273 ( 0.000 8.019 0.000) 8.019 3.549 ( 0.000 4.019 0.000) 4.019 3.563 ( 0.000 5.554 0.000) 5.554 3.707 ( 0.000 3.842 0.000) 3.842 3.833 ( 0.000 1.883 0.000) 1.883 3.866 ( 0.000 1.613 0.000) 1.613 3.878 ( 0.000 -3.824 0.000) 3.824 4.149 ( 0.000 29.747 0.000) 29.747 4.228 ( 0.000 -5.574 0.000) 5.574 4.350 ( 0.000 2.663 0.000) 2.663 4.415 ( 0.000 12.240 0.000) 12.240 4.605 ( 0.000 5.944 0.000) 5.944 4.688 ( 0.000 22.642 0.000) 22.642 4.753 ( 0.000 25.978 0.000) 25.978 4.769 ( 0.000 -4.213 0.000) 4.213 4.963 ( 0.000 6.968 0.000) 6.968 5.004 ( 0.000 -1.259 0.000) 1.259 5.215 ( 0.000 -2.751 0.000) 2.751 5.249 ( 0.000 17.426 0.000) 17.426 5.326 ( 0.000 20.726 0.000) 20.726 5.363 ( 0.000 21.655 0.000) 21.655 5.487 ( 0.000 9.288 0.000) 9.288 6.282 ( 0.000 5.235 0.000) 5.235 6.323 ( 0.000 0.789 0.000) 0.789 6.506 ( 0.000 -0.924 0.000) 0.924 6.550 ( 0.000 -1.803 0.000) 1.803 6.833 ( 0.000 -2.294 0.000) 2.294 6.869 ( 0.000 -3.889 0.000) 3.889 6.940 ( 0.000 -3.510 0.000) 3.510 6.948 ( 0.000 -2.395 0.000) 2.395 7.225 ( 0.000 -1.622 0.000) 1.622 7.464 ( 0.000 -2.559 0.000) 2.559 7.543 ( 0.000 -1.934 0.000) 1.934 7.729 ( 0.000 -6.449 0.000) 6.449 7.731 ( 0.000 3.024 0.000) 3.024 7.772 ( 0.000 2.387 0.000) 2.387 7.884 ( 0.000 4.198 0.000) 4.198 7.888 ( 0.000 -4.014 0.000) 4.014 8.336 ( 0.000 4.929 0.000) 4.929 8.501 ( 0.000 12.455 0.000) 12.455 8.624 ( 0.000 -11.626 0.000) 11.626 8.734 ( 0.000 9.154 0.000) 9.154 8.808 ( 0.000 1.677 0.000) 1.677 8.987 ( 0.000 1.813 0.000) 1.813 9.073 ( 0.000 -6.633 0.000) 6.633 9.274 ( 0.000 7.869 0.000) 7.869 9.526 ( 0.000 0.451 0.000) 0.451 9.739 ( 0.000 -7.050 0.000) 7.050 9.781 ( 0.000 -0.036 0.000) 0.036 9.942 ( 0.000 -9.082 0.000) 9.082 9.976 ( 0.000 -6.238 0.000) 6.238 10.347 ( 0.000 -8.647 0.000) 8.647 10.413 ( 0.000 2.960 0.000) 2.960 10.539 ( 0.000 -22.746 0.000) 22.746 10.643 ( 0.000 -14.141 0.000) 14.141 11.081 ( 0.000 -0.815 0.000) 0.815 11.099 ( 0.000 -17.417 0.000) 17.417 11.108 ( 0.000 -23.404 0.000) 23.404 14.098 ( 0.000 -2.872 0.000) 2.872 14.140 ( 0.000 -1.643 0.000) 1.643 14.326 ( 0.000 3.628 0.000) 3.628 14.698 ( 0.000 -15.192 0.000) 15.192 14.708 ( 0.000 -10.509 0.000) 10.509 14.755 ( 0.000 -8.153 0.000) 8.153 14.853 ( 0.000 -13.005 0.000) 13.005 15.003 ( 0.000 -8.628 0.000) 8.628 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 2.769 14.557 0.000) 14.818 1.789 ( 1.852 11.330 0.000) 11.480 1.992 ( -2.357 8.665 0.000) 8.980 2.076 ( 2.821 2.832 0.000) 3.997 2.171 ( -6.738 1.307 0.000) 6.863 2.216 ( -1.441 1.855 0.000) 2.349 2.372 ( 3.505 2.376 0.000) 4.234 2.420 ( 6.915 5.141 0.000) 8.617 2.435 ( 6.919 5.237 0.000) 8.677 2.559 ( -5.498 3.634 0.000) 6.591 2.727 ( -4.550 10.860 0.000) 11.775 2.767 ( 2.843 6.831 0.000) 7.399 2.899 ( -5.069 4.251 0.000) 6.616 2.909 ( 1.821 12.739 0.000) 12.868 3.036 ( -4.354 10.704 0.000) 11.556 3.186 ( -5.552 13.537 0.000) 14.631 3.218 ( 4.188 9.941 0.000) 10.787 3.239 ( 0.446 12.339 0.000) 12.347 3.390 ( 10.703 -0.042 0.000) 10.703 3.490 ( -6.292 7.247 0.000) 9.597 3.548 ( -0.327 5.399 0.000) 5.409 3.665 ( -4.053 3.307 0.000) 5.231 3.771 ( -5.548 4.882 0.000) 7.390 3.889 ( 0.759 -5.147 0.000) 5.203 3.896 ( 2.899 0.224 0.000) 2.908 4.072 ( -6.239 6.349 0.000) 8.901 4.250 ( 0.440 20.363 0.000) 20.368 4.286 ( -3.995 7.308 0.000) 8.328 4.454 ( 2.278 12.384 0.000) 12.592 4.604 ( 0.379 8.810 0.000) 8.818 4.700 ( -0.118 15.930 0.000) 15.931 4.744 ( -0.193 21.021 0.000) 21.022 4.857 ( 7.347 -2.730 0.000) 7.838 4.961 ( 0.993 9.290 0.000) 9.343 5.016 ( 1.255 0.226 0.000) 1.275 5.210 ( -1.557 -4.511 0.000) 4.772 5.249 ( 0.541 19.572 0.000) 19.579 5.330 ( -0.654 21.790 0.000) 21.800 5.367 ( 1.224 19.833 0.000) 19.871 5.476 ( -1.243 9.867 0.000) 9.945 6.294 ( 0.919 3.646 0.000) 3.760 6.300 ( -1.169 -0.956 0.000) 1.510 6.585 ( 5.418 0.185 0.000) 5.421 6.601 ( 5.248 -1.891 0.000) 5.579 6.797 ( -3.707 0.087 0.000) 3.708 6.832 ( 1.239 -0.687 0.000) 1.416 6.946 ( 2.008 -2.587 0.000) 3.275 7.044 ( 3.704 -2.929 0.000) 4.723 7.315 ( 7.567 -3.747 0.000) 8.444 7.391 ( -3.815 -2.902 0.000) 4.793 7.522 ( -0.976 -3.024 0.000) 3.178 7.693 ( -3.847 1.746 0.000) 4.225 7.724 ( -0.909 -4.233 0.000) 4.329 7.736 ( -2.467 -1.355 0.000) 2.814 7.971 ( 6.966 -0.041 0.000) 6.966 8.009 ( 9.329 2.831 0.000) 9.749 8.334 ( -1.366 -0.962 0.000) 1.671 8.481 ( -0.164 15.522 0.000) 15.523 8.521 ( -5.828 -11.151 0.000) 12.582 8.713 ( -5.803 3.230 0.000) 6.642 8.723 ( -6.139 5.812 0.000) 8.454 8.950 ( -4.772 0.737 0.000) 4.829 9.130 ( 4.163 -2.735 0.000) 4.981 9.246 ( -2.029 7.711 0.000) 7.974 9.525 ( 1.349 1.060 0.000) 1.715 9.809 ( 6.467 -7.866 0.000) 10.183 9.847 ( 5.251 1.719 0.000) 5.525 9.999 ( 5.385 -5.722 0.000) 7.857 10.007 ( 3.259 -6.479 0.000) 7.253 10.203 ( -13.294 -5.960 0.000) 14.569 10.410 ( 0.197 -0.171 0.000) 0.261 10.552 ( 1.475 -23.547 0.000) 23.593 10.660 ( 0.824 -19.107 0.000) 19.125 11.002 ( -10.509 -22.062 0.000) 24.437 11.064 ( -1.617 -1.691 0.000) 2.340 11.081 ( -1.904 -16.407 0.000) 16.517 14.143 ( 4.667 -3.706 0.000) 5.960 14.180 ( 3.774 -1.016 0.000) 3.908 14.349 ( 1.985 3.915 0.000) 4.390 14.642 ( -4.596 -11.304 0.000) 12.202 14.677 ( -2.062 -15.319 0.000) 15.457 14.695 ( -5.785 -7.813 0.000) 9.722 14.922 ( 4.767 -11.629 0.000) 12.568 15.005 ( 0.189 -8.643 0.000) 8.645 ======================= Grid point 22 (15/72) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 4.438 13.342 0.000) 14.061 1.820 ( -0.067 9.394 0.000) 9.394 1.951 ( -2.013 8.563 0.000) 8.797 1.976 ( -7.486 8.149 0.000) 11.066 2.193 ( 6.513 2.783 0.000) 7.083 2.238 ( 2.441 1.274 0.000) 2.753 2.403 ( -1.800 1.242 0.000) 2.187 2.424 ( -5.256 1.702 0.000) 5.525 2.544 ( 6.621 4.126 0.000) 7.801 2.649 ( 10.715 7.815 0.000) 13.262 2.716 ( 3.213 13.727 0.000) 14.098 2.730 ( -9.784 3.337 0.000) 10.337 2.859 ( 4.241 7.689 0.000) 8.781 2.926 ( -0.159 9.481 0.000) 9.483 2.963 ( -2.959 7.368 0.000) 7.940 3.025 ( -10.510 5.482 0.000) 11.853 3.250 ( 1.952 14.904 0.000) 15.031 3.303 ( 0.687 13.095 0.000) 13.113 3.388 ( 0.245 7.905 0.000) 7.909 3.491 ( -4.572 6.616 0.000) 8.042 3.563 ( 2.487 6.977 0.000) 7.407 3.630 ( -1.381 1.638 0.000) 2.142 3.691 ( 4.162 1.178 0.000) 4.326 3.861 ( -7.395 -5.940 0.000) 9.485 3.949 ( 1.554 0.267 0.000) 1.577 3.958 ( -1.857 1.460 0.000) 2.363 4.244 ( -0.188 13.461 0.000) 13.462 4.252 ( -0.192 21.907 0.000) 21.907 4.496 ( 2.669 15.477 0.000) 15.706 4.566 ( -4.251 16.016 0.000) 16.571 4.715 ( 1.868 11.150 0.000) 11.305 4.739 ( -0.545 17.353 0.000) 17.361 4.997 ( 5.749 -3.507 0.000) 6.734 5.003 ( 2.438 9.064 0.000) 9.387 5.044 ( 2.224 2.873 0.000) 3.633 5.141 ( -5.372 -4.099 0.000) 6.757 5.273 ( 1.564 19.632 0.000) 19.694 5.302 ( -1.684 21.091 0.000) 21.158 5.402 ( 2.026 17.081 0.000) 17.201 5.442 ( -2.192 12.688 0.000) 12.876 6.293 ( 0.294 -1.665 0.000) 1.691 6.301 ( -0.231 0.200 0.000) 0.306 6.656 ( 2.967 1.402 0.000) 3.282 6.721 ( -3.920 1.586 0.000) 4.229 6.736 ( 8.547 -0.830 0.000) 8.587 6.872 ( -2.632 0.245 0.000) 2.644 7.007 ( 3.180 -0.700 0.000) 3.256 7.031 ( -0.979 -0.328 0.000) 1.032 7.431 ( 6.449 -5.012 0.000) 8.168 7.444 ( 4.946 -4.195 0.000) 6.486 7.503 ( -1.190 -1.275 0.000) 1.744 7.581 ( -7.602 0.443 0.000) 7.615 7.703 ( -0.856 -4.818 0.000) 4.893 7.705 ( -0.962 -5.793 0.000) 5.872 8.108 ( 5.407 2.307 0.000) 5.878 8.118 ( 2.068 -0.765 0.000) 2.205 8.291 ( 1.011 -6.070 0.000) 6.154 8.469 ( -14.178 -2.510 0.000) 14.398 8.539 ( 6.686 -5.247 0.000) 8.499 8.541 ( 4.871 13.749 0.000) 14.586 8.678 ( -1.545 11.594 0.000) 11.697 8.796 ( -10.647 0.559 0.000) 10.661 9.188 ( 2.093 1.230 0.000) 2.427 9.218 ( -1.239 4.696 0.000) 4.856 9.627 ( 10.110 2.070 0.000) 10.320 9.888 ( -14.691 2.679 0.000) 14.933 9.913 ( 1.426 -5.360 0.000) 5.546 9.921 ( 1.892 -0.055 0.000) 1.893 10.087 ( 4.351 -2.393 0.000) 4.965 10.118 ( 2.511 -2.790 0.000) 3.753 10.476 ( 8.917 -13.868 0.000) 16.487 10.592 ( 2.256 -25.086 0.000) 25.187 10.653 ( -1.576 -23.670 0.000) 23.722 10.746 ( -15.066 -20.639 0.000) 25.553 11.036 ( -0.825 -5.075 0.000) 5.141 11.044 ( -1.542 -11.077 0.000) 11.184 14.249 ( 4.694 -3.883 0.000) 6.092 14.254 ( 3.163 -0.344 0.000) 3.181 14.393 ( 3.515 2.526 0.000) 4.328 14.520 ( -8.593 -4.465 0.000) 9.684 14.618 ( -0.990 -13.535 0.000) 13.571 14.634 ( -2.100 -15.186 0.000) 15.331 14.990 ( 2.151 -10.181 0.000) 10.406 15.008 ( -0.065 -9.087 0.000) 9.087 ======================= Grid point 25 (16/72) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 0.000 10.734 0.000) 10.734 1.932 ( 0.000 5.320 0.000) 5.320 2.149 ( 0.000 5.082 0.000) 5.082 2.159 ( 0.000 4.388 0.000) 4.388 2.161 ( 0.000 -1.188 0.000) 1.188 2.268 ( 0.000 -0.185 0.000) 0.185 2.315 ( 0.000 0.989 0.000) 0.989 2.413 ( 0.000 -2.056 0.000) 2.056 2.587 ( 0.000 11.738 0.000) 11.738 2.758 ( 0.000 9.103 0.000) 9.103 2.852 ( 0.000 3.055 0.000) 3.055 2.910 ( 0.000 6.893 0.000) 6.893 2.943 ( 0.000 0.332 0.000) 0.332 3.194 ( 0.000 12.407 0.000) 12.407 3.201 ( 0.000 0.579 0.000) 0.579 3.312 ( 0.000 6.013 0.000) 6.013 3.317 ( 0.000 5.445 0.000) 5.445 3.342 ( 0.000 -0.142 0.000) 0.142 3.535 ( 0.000 7.275 0.000) 7.275 3.569 ( 0.000 1.768 0.000) 1.768 3.734 ( 0.000 11.539 0.000) 11.539 3.750 ( 0.000 -4.998 0.000) 4.998 3.805 ( 0.000 3.844 0.000) 3.844 3.895 ( 0.000 4.618 0.000) 4.618 3.903 ( 0.000 5.207 0.000) 5.207 4.090 ( 0.000 -7.162 0.000) 7.162 4.402 ( 0.000 1.735 0.000) 1.735 4.468 ( 0.000 0.260 0.000) 0.260 4.478 ( 0.000 -6.024 0.000) 6.024 4.647 ( 0.000 -7.989 0.000) 7.989 4.807 ( 0.000 14.104 0.000) 14.104 4.950 ( 0.000 -0.441 0.000) 0.441 5.107 ( 0.000 15.208 0.000) 15.208 5.112 ( 0.000 13.881 0.000) 13.881 5.174 ( 0.000 1.330 0.000) 1.330 5.207 ( 0.000 19.925 0.000) 19.925 5.636 ( 0.000 18.008 0.000) 18.008 5.736 ( 0.000 18.594 0.000) 18.594 5.744 ( 0.000 14.266 0.000) 14.266 5.749 ( 0.000 17.063 0.000) 17.063 6.347 ( 0.000 1.871 0.000) 1.871 6.412 ( 0.000 7.013 0.000) 7.013 6.517 ( 0.000 1.348 0.000) 1.348 6.551 ( 0.000 2.173 0.000) 2.173 6.787 ( 0.000 -3.888 0.000) 3.888 6.795 ( 0.000 -1.181 0.000) 1.181 6.861 ( 0.000 -4.466 0.000) 4.466 6.908 ( 0.000 -1.386 0.000) 1.386 7.224 ( 0.000 1.890 0.000) 1.890 7.384 ( 0.000 -5.546 0.000) 5.546 7.533 ( 0.000 1.842 0.000) 1.842 7.545 ( 0.000 -9.838 0.000) 9.838 7.683 ( 0.000 -4.951 0.000) 4.951 7.808 ( 0.000 2.450 0.000) 2.450 7.923 ( 0.000 5.249 0.000) 5.249 8.021 ( 0.000 8.180 0.000) 8.180 8.341 ( 0.000 -16.899 0.000) 16.899 8.346 ( 0.000 -2.642 0.000) 2.642 8.780 ( 0.000 14.246 0.000) 14.246 8.793 ( 0.000 -1.566 0.000) 1.566 8.920 ( 0.000 7.805 0.000) 7.805 8.958 ( 0.000 -4.309 0.000) 4.309 8.992 ( 0.000 -1.787 0.000) 1.787 9.366 ( 0.000 -0.986 0.000) 0.986 9.531 ( 0.000 -12.329 0.000) 12.329 9.576 ( 0.000 4.128 0.000) 4.128 9.582 ( 0.000 -23.975 0.000) 23.975 9.753 ( 0.000 -2.362 0.000) 2.362 9.921 ( 0.000 0.517 0.000) 0.517 10.073 ( 0.000 -20.989 0.000) 20.989 10.286 ( 0.000 1.297 0.000) 1.297 10.397 ( 0.000 0.194 0.000) 0.194 10.617 ( 0.000 3.457 0.000) 3.457 10.636 ( 0.000 -24.141 0.000) 24.141 10.774 ( 0.000 -16.676 0.000) 16.676 11.029 ( 0.000 -5.003 0.000) 5.003 14.036 ( 0.000 -3.032 0.000) 3.032 14.145 ( 0.000 2.331 0.000) 2.331 14.292 ( 0.000 -8.505 0.000) 8.505 14.541 ( 0.000 -6.573 0.000) 6.573 14.556 ( 0.000 2.031 0.000) 2.031 14.586 ( 0.000 -8.119 0.000) 8.119 14.657 ( 0.000 -8.154 0.000) 8.154 14.889 ( 0.000 -3.824 0.000) 3.824 ======================= Grid point 26 (17/72) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 2.411 9.941 0.000) 10.229 1.944 ( 1.228 5.147 0.000) 5.292 2.134 ( -2.264 2.176 0.000) 3.140 2.135 ( -2.262 5.201 0.000) 5.672 2.183 ( 2.075 1.277 0.000) 2.436 2.245 ( -0.501 1.433 0.000) 1.518 2.372 ( 4.007 -0.502 0.000) 4.038 2.450 ( 3.720 -1.281 0.000) 3.935 2.569 ( -1.032 7.303 0.000) 7.375 2.697 ( -2.759 8.823 0.000) 9.245 2.884 ( -2.941 4.316 0.000) 5.223 2.898 ( 4.126 6.560 0.000) 7.749 2.997 ( 3.676 7.142 0.000) 8.032 3.142 ( -4.461 9.713 0.000) 10.688 3.164 ( -7.520 2.336 0.000) 7.874 3.273 ( -5.714 4.045 0.000) 7.001 3.297 ( 6.434 -3.638 0.000) 7.391 3.448 ( 5.666 4.941 0.000) 7.518 3.507 ( -0.957 10.323 0.000) 10.367 3.600 ( 1.531 1.407 0.000) 2.079 3.660 ( -3.106 7.225 0.000) 7.865 3.778 ( -3.044 6.705 0.000) 7.364 3.804 ( 1.793 1.169 0.000) 2.141 3.869 ( -2.736 5.320 0.000) 5.982 3.916 ( 1.798 3.309 0.000) 3.766 4.024 ( -4.990 -4.273 0.000) 6.570 4.384 ( -0.669 2.273 0.000) 2.369 4.522 ( 3.608 -5.148 0.000) 6.287 4.537 ( 4.854 -2.600 0.000) 5.506 4.685 ( 3.621 -9.112 0.000) 9.805 4.697 ( -7.505 8.833 0.000) 11.590 4.956 ( -4.582 0.761 0.000) 4.644 5.094 ( 2.499 11.770 0.000) 12.032 5.103 ( -0.412 15.000 0.000) 15.005 5.227 ( 3.275 9.014 0.000) 9.591 5.239 ( 2.630 18.519 0.000) 18.705 5.648 ( 1.110 18.374 0.000) 18.407 5.737 ( -1.167 17.697 0.000) 17.735 5.753 ( 0.885 15.262 0.000) 15.287 5.756 ( 1.574 18.411 0.000) 18.478 6.304 ( -2.439 1.575 0.000) 2.904 6.374 ( -3.217 3.818 0.000) 4.992 6.593 ( 5.104 -0.176 0.000) 5.107 6.593 ( 3.963 1.270 0.000) 4.162 6.824 ( 4.525 -0.290 0.000) 4.534 6.844 ( 1.187 4.134 0.000) 4.301 6.866 ( 3.957 -4.577 0.000) 6.051 6.958 ( 3.863 -4.479 0.000) 5.915 7.272 ( 4.452 -0.479 0.000) 4.478 7.380 ( -4.667 1.370 0.000) 4.864 7.421 ( -0.273 -6.356 0.000) 6.362 7.617 ( 1.729 -5.406 0.000) 5.676 7.622 ( -4.102 -4.645 0.000) 6.197 7.743 ( -6.593 -0.149 0.000) 6.595 8.031 ( 8.865 5.675 0.000) 10.526 8.078 ( 1.145 2.167 0.000) 2.451 8.258 ( -1.650 -13.179 0.000) 13.281 8.267 ( -7.794 -5.530 0.000) 9.557 8.730 ( -7.717 2.646 0.000) 8.158 8.762 ( -0.734 11.853 0.000) 11.876 8.911 ( -0.164 8.844 0.000) 8.845 8.962 ( -1.239 1.889 0.000) 2.260 9.086 ( 7.582 -2.458 0.000) 7.970 9.346 ( -2.202 1.313 0.000) 2.564 9.537 ( 3.644 -19.365 0.000) 19.705 9.567 ( 0.086 0.601 0.000) 0.607 9.670 ( 5.969 -20.567 0.000) 21.416 9.803 ( 1.834 -13.577 0.000) 13.701 9.892 ( 2.111 0.872 0.000) 2.284 10.146 ( 5.494 -12.144 0.000) 13.329 10.212 ( -7.140 4.379 0.000) 8.376 10.393 ( -1.075 -1.715 0.000) 2.024 10.531 ( -8.119 1.758 0.000) 8.307 10.542 ( -8.982 -23.162 0.000) 24.842 10.796 ( 1.990 -14.606 0.000) 14.741 10.997 ( -3.251 -5.742 0.000) 6.598 14.069 ( 3.491 -3.523 0.000) 4.960 14.184 ( 3.534 1.477 0.000) 3.830 14.315 ( 1.887 -9.175 0.000) 9.367 14.455 ( -5.125 -7.522 0.000) 9.102 14.538 ( -1.845 2.789 0.000) 3.344 14.554 ( -3.983 -6.231 0.000) 7.395 14.743 ( 6.005 -7.399 0.000) 9.529 14.888 ( -0.167 -4.057 0.000) 4.060 ======================= Grid point 27 (18/72) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 1.280 8.041 0.000) 8.143 1.968 ( 0.701 5.707 0.000) 5.750 2.081 ( -1.717 3.332 0.000) 3.749 2.090 ( -2.010 5.464 0.000) 5.822 2.244 ( 3.633 2.436 0.000) 4.374 2.264 ( 1.691 1.505 0.000) 2.264 2.414 ( -0.046 -0.151 0.000) 0.158 2.445 ( -3.540 0.079 0.000) 3.541 2.604 ( 6.032 3.557 0.000) 7.003 2.761 ( -7.686 1.440 0.000) 7.820 2.808 ( 11.472 7.988 0.000) 13.980 2.984 ( 4.422 7.662 0.000) 8.846 3.040 ( -0.260 6.187 0.000) 6.193 3.064 ( -2.342 7.224 0.000) 7.595 3.064 ( -6.259 9.222 0.000) 11.146 3.080 ( -10.038 2.956 0.000) 10.464 3.407 ( 5.224 -1.264 0.000) 5.375 3.507 ( -4.038 1.456 0.000) 4.293 3.578 ( 3.394 12.838 0.000) 13.279 3.582 ( 8.386 2.729 0.000) 8.819 3.680 ( 0.925 5.308 0.000) 5.387 3.687 ( -6.135 10.010 0.000) 11.740 3.784 ( -3.139 1.496 0.000) 3.477 3.804 ( -3.658 7.183 0.000) 8.061 3.958 ( 1.478 0.689 0.000) 1.631 3.966 ( -0.593 -0.293 0.000) 0.662 4.413 ( 4.223 4.224 0.000) 5.973 4.525 ( -6.407 5.746 0.000) 8.606 4.592 ( 3.435 -5.055 0.000) 6.111 4.630 ( -0.165 -5.662 0.000) 5.664 4.762 ( 4.125 -8.136 0.000) 9.122 4.846 ( -5.365 -1.616 0.000) 5.603 5.109 ( 0.989 14.355 0.000) 14.389 5.125 ( -0.073 11.385 0.000) 11.385 5.278 ( 1.725 14.711 0.000) 14.812 5.281 ( 1.354 17.032 0.000) 17.086 5.673 ( 1.505 18.610 0.000) 18.670 5.706 ( -1.889 18.260 0.000) 18.358 5.773 ( 0.980 17.219 0.000) 17.247 5.779 ( 0.490 18.333 0.000) 18.339 6.286 ( 0.491 1.159 0.000) 1.259 6.316 ( -2.541 1.444 0.000) 2.923 6.660 ( 2.186 -1.704 0.000) 2.772 6.665 ( 2.300 -2.998 0.000) 3.779 6.860 ( 2.688 7.713 0.000) 8.168 6.913 ( 1.214 3.079 0.000) 3.309 6.965 ( 3.870 -1.742 0.000) 4.244 6.988 ( -0.346 -2.567 0.000) 2.590 7.344 ( 3.090 -2.026 0.000) 3.695 7.355 ( 3.308 -3.999 0.000) 5.190 7.450 ( 1.444 -4.304 0.000) 4.539 7.543 ( -6.872 -3.636 0.000) 7.775 7.621 ( -2.322 -3.055 0.000) 3.837 7.624 ( -0.426 -3.401 0.000) 3.427 8.009 ( -2.074 -10.105 0.000) 10.316 8.081 ( -8.038 -6.918 0.000) 10.605 8.225 ( 9.094 1.798 0.000) 9.270 8.348 ( 1.317 -4.712 0.000) 4.893 8.603 ( 0.172 8.156 0.000) 8.158 8.729 ( -5.615 6.162 0.000) 8.337 8.902 ( -1.759 10.379 0.000) 10.527 8.902 ( -1.583 10.448 0.000) 10.567 9.206 ( 4.933 0.058 0.000) 4.933 9.286 ( -3.843 2.066 0.000) 4.363 9.623 ( 5.687 -9.546 0.000) 11.112 9.650 ( 5.443 -23.343 0.000) 23.969 9.753 ( 1.273 -16.471 0.000) 16.520 9.776 ( -2.452 -14.198 0.000) 14.409 10.025 ( 7.252 -0.599 0.000) 7.277 10.079 ( -3.727 4.450 0.000) 5.805 10.239 ( 3.618 -9.797 0.000) 10.444 10.334 ( -6.527 -6.570 0.000) 9.261 10.361 ( -6.700 -14.351 0.000) 15.838 10.374 ( -5.535 -1.091 0.000) 5.642 10.846 ( 3.292 -11.003 0.000) 11.485 10.920 ( -4.409 -7.836 0.000) 8.992 14.161 ( 5.716 -4.344 0.000) 7.179 14.232 ( -0.135 -2.137 0.000) 2.141 14.347 ( 1.396 -10.051 0.000) 10.148 14.380 ( -2.735 -8.997 0.000) 9.403 14.482 ( -2.049 -0.343 0.000) 2.078 14.495 ( -2.319 3.713 0.000) 4.378 14.836 ( 3.564 -6.235 0.000) 7.181 14.878 ( -1.135 -4.912 0.000) 5.041 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.013 ( 0.000 3.490 0.000) 3.490 2.077 ( 0.000 7.797 0.000) 7.797 2.129 ( 0.000 -2.213 0.000) 2.213 2.193 ( 0.000 0.024 0.000) 0.024 2.239 ( 0.000 4.080 0.000) 4.080 2.270 ( 0.000 0.786 0.000) 0.786 2.340 ( 0.000 0.404 0.000) 0.404 2.366 ( 0.000 -2.674 0.000) 2.674 2.777 ( 0.000 7.685 0.000) 7.685 2.873 ( 0.000 3.352 0.000) 3.352 2.905 ( 0.000 1.646 0.000) 1.646 2.935 ( 0.000 -0.896 0.000) 0.896 3.090 ( 0.000 10.137 0.000) 10.137 3.208 ( 0.000 0.747 0.000) 0.747 3.305 ( 0.000 -2.835 0.000) 2.835 3.334 ( 0.000 3.732 0.000) 3.732 3.357 ( 0.000 -1.164 0.000) 1.164 3.443 ( 0.000 -5.837 0.000) 5.837 3.445 ( 0.000 6.225 0.000) 6.225 3.626 ( 0.000 -2.782 0.000) 2.782 3.793 ( 0.000 6.503 0.000) 6.503 3.888 ( 0.000 6.284 0.000) 6.284 3.931 ( 0.000 1.506 0.000) 1.506 4.010 ( 0.000 4.934 0.000) 4.934 4.014 ( 0.000 5.620 0.000) 5.620 4.027 ( 0.000 7.387 0.000) 7.387 4.289 ( 0.000 -11.563 0.000) 11.563 4.392 ( 0.000 -6.208 0.000) 6.208 4.408 ( 0.000 -0.740 0.000) 0.740 4.494 ( 0.000 -6.843 0.000) 6.843 4.903 ( 0.000 -0.856 0.000) 0.856 4.915 ( 0.000 -2.052 0.000) 2.052 5.319 ( 0.000 8.861 0.000) 8.861 5.336 ( 0.000 7.761 0.000) 7.761 5.408 ( 0.000 13.633 0.000) 13.633 5.501 ( 0.000 9.827 0.000) 9.827 5.905 ( 0.000 9.602 0.000) 9.602 5.961 ( 0.000 7.136 0.000) 7.136 6.001 ( 0.000 8.592 0.000) 8.592 6.004 ( 0.000 8.782 0.000) 8.782 6.402 ( 0.000 3.755 0.000) 3.755 6.526 ( 0.000 -0.935 0.000) 0.935 6.528 ( 0.000 5.118 0.000) 5.118 6.627 ( 0.000 4.780 0.000) 4.780 6.746 ( 0.000 0.020 0.000) 0.020 6.769 ( 0.000 -4.789 0.000) 4.789 6.785 ( 0.000 -0.510 0.000) 0.510 6.867 ( 0.000 -3.651 0.000) 3.651 7.305 ( 0.000 6.293 0.000) 6.293 7.314 ( 0.000 -0.826 0.000) 0.826 7.392 ( 0.000 -5.350 0.000) 5.350 7.580 ( 0.000 -5.965 0.000) 5.965 7.598 ( 0.000 4.827 0.000) 4.827 7.897 ( 0.000 6.921 0.000) 6.921 8.004 ( 0.000 -16.192 0.000) 16.192 8.065 ( 0.000 9.521 0.000) 9.521 8.205 ( 0.000 10.676 0.000) 10.676 8.252 ( 0.000 -6.023 0.000) 6.023 8.700 ( 0.000 -9.224 0.000) 9.224 8.770 ( 0.000 -16.672 0.000) 16.672 8.987 ( 0.000 0.624 0.000) 0.624 9.023 ( 0.000 10.142 0.000) 10.142 9.036 ( 0.000 2.608 0.000) 2.608 9.192 ( 0.000 -11.464 0.000) 11.464 9.245 ( 0.000 -6.905 0.000) 6.905 9.317 ( 0.000 -9.097 0.000) 9.097 9.664 ( 0.000 4.438 0.000) 4.438 9.725 ( 0.000 -0.290 0.000) 0.290 9.844 ( 0.000 -3.532 0.000) 3.532 9.956 ( 0.000 1.480 0.000) 1.480 10.228 ( 0.000 -15.251 0.000) 15.251 10.348 ( 0.000 4.160 0.000) 4.160 10.429 ( 0.000 1.705 0.000) 1.705 10.455 ( 0.000 -15.613 0.000) 15.613 10.668 ( 0.000 2.334 0.000) 2.334 10.897 ( 0.000 -7.930 0.000) 7.930 13.997 ( 0.000 -0.703 0.000) 0.703 14.121 ( 0.000 -7.484 0.000) 7.484 14.227 ( 0.000 5.843 0.000) 5.843 14.451 ( 0.000 -2.824 0.000) 2.824 14.466 ( 0.000 -4.326 0.000) 4.326 14.508 ( 0.000 -7.284 0.000) 7.284 14.649 ( 0.000 5.653 0.000) 5.653 14.826 ( 0.000 -3.252 0.000) 3.252 ======================= Grid point 31 (20/72) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 0.991 3.226 0.000) 3.375 2.082 ( 0.246 6.444 0.000) 6.448 2.125 ( -0.915 -1.929 0.000) 2.135 2.187 ( -0.928 0.591 0.000) 1.100 2.251 ( 2.007 4.402 0.000) 4.838 2.273 ( 0.730 1.778 0.000) 1.922 2.363 ( 2.018 -0.935 0.000) 2.224 2.404 ( 2.688 -3.185 0.000) 4.168 2.715 ( -3.743 7.596 0.000) 8.468 2.847 ( 0.428 6.239 0.000) 6.254 2.939 ( -4.023 1.655 0.000) 4.350 2.949 ( 2.021 -1.701 0.000) 2.642 3.121 ( 5.656 1.592 0.000) 5.876 3.159 ( -7.027 -1.474 0.000) 7.180 3.263 ( -4.756 4.247 0.000) 6.376 3.269 ( 3.470 4.149 0.000) 5.409 3.396 ( -3.462 6.476 0.000) 7.343 3.487 ( 0.323 -3.343 0.000) 3.359 3.491 ( 7.959 -1.042 0.000) 8.027 3.677 ( 5.013 0.474 0.000) 5.035 3.781 ( -0.326 6.186 0.000) 6.194 3.893 ( -3.900 -0.102 0.000) 3.901 3.896 ( 1.008 6.904 0.000) 6.978 3.981 ( -3.174 5.454 0.000) 6.311 4.010 ( -0.791 4.596 0.000) 4.663 4.017 ( -0.788 8.299 0.000) 8.336 4.299 ( 1.216 -10.594 0.000) 10.664 4.406 ( 0.864 -8.405 0.000) 8.450 4.446 ( 3.664 -0.919 0.000) 3.777 4.522 ( 3.350 -6.702 0.000) 7.492 4.799 ( -7.493 2.412 0.000) 7.872 4.886 ( -4.879 -4.053 0.000) 6.343 5.331 ( 2.123 9.873 0.000) 10.098 5.401 ( -0.574 13.486 0.000) 13.498 5.417 ( 5.747 7.038 0.000) 9.086 5.515 ( 1.259 8.973 0.000) 9.061 5.925 ( 1.845 10.035 0.000) 10.204 5.984 ( 2.127 7.521 0.000) 7.815 6.000 ( -0.245 9.346 0.000) 9.349 6.025 ( 1.694 8.726 0.000) 8.889 6.364 ( -2.435 4.387 0.000) 5.017 6.442 ( -5.476 3.739 0.000) 6.631 6.553 ( 1.770 -3.856 0.000) 4.243 6.612 ( -2.377 -1.496 0.000) 2.809 6.816 ( 7.252 1.470 0.000) 7.399 6.822 ( 6.847 0.513 0.000) 6.866 6.903 ( 4.255 -1.770 0.000) 4.609 6.919 ( 8.425 1.737 0.000) 8.603 7.304 ( -0.208 3.988 0.000) 3.993 7.319 ( 1.419 -2.234 0.000) 2.647 7.426 ( 1.229 0.858 0.000) 1.499 7.532 ( -3.937 -5.281 0.000) 6.587 7.541 ( -3.690 -0.675 0.000) 3.751 7.769 ( -10.128 4.373 0.000) 11.032 7.887 ( -9.620 -15.020 0.000) 17.837 8.114 ( -8.398 -8.323 0.000) 11.824 8.204 ( 6.401 10.772 0.000) 12.530 8.276 ( 6.379 10.081 0.000) 11.929 8.782 ( 3.934 -1.004 0.000) 4.060 8.830 ( 3.884 -8.564 0.000) 9.404 8.977 ( 2.806 -7.124 0.000) 7.656 9.056 ( 3.374 6.034 0.000) 6.913 9.063 ( 1.797 3.846 0.000) 4.245 9.171 ( -0.888 -11.136 0.000) 11.171 9.222 ( -2.571 -8.968 0.000) 9.329 9.364 ( 3.637 -11.408 0.000) 11.974 9.501 ( -12.748 -0.653 0.000) 12.765 9.675 ( -3.869 -2.956 0.000) 4.869 9.916 ( 5.939 1.291 0.000) 6.078 10.051 ( 5.525 -3.246 0.000) 6.408 10.193 ( -0.855 -8.113 0.000) 8.158 10.305 ( -4.504 4.704 0.000) 6.512 10.408 ( -2.229 1.467 0.000) 2.668 10.510 ( 4.759 -14.375 0.000) 15.142 10.565 ( -10.015 2.514 0.000) 10.325 10.849 ( -4.832 -8.924 0.000) 10.148 14.023 ( 2.785 -0.933 0.000) 2.937 14.140 ( 1.794 -7.367 0.000) 7.582 14.228 ( -0.561 2.663 0.000) 2.722 14.344 ( -5.849 -4.232 0.000) 7.220 14.481 ( 1.053 -0.891 0.000) 1.379 14.616 ( 6.818 -5.859 0.000) 8.990 14.636 ( -1.385 5.747 0.000) 5.911 14.820 ( -0.734 -3.518 0.000) 3.593 ======================= Grid point 32 (21/72) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 1.819 3.092 0.000) 3.588 2.076 ( -0.949 4.320 0.000) 4.423 2.116 ( 0.711 0.221 0.000) 0.745 2.152 ( -2.497 0.951 0.000) 2.672 2.297 ( 2.010 3.169 0.000) 3.753 2.301 ( 1.553 2.405 0.000) 2.863 2.396 ( 1.327 -1.620 0.000) 2.094 2.422 ( -0.953 -2.362 0.000) 2.547 2.699 ( 2.792 6.085 0.000) 6.695 2.804 ( -6.971 3.335 0.000) 7.728 2.942 ( 5.587 3.240 0.000) 6.458 2.960 ( 0.106 -5.331 0.000) 5.332 3.037 ( -1.682 0.793 0.000) 1.860 3.157 ( -8.065 5.254 0.000) 9.625 3.296 ( 9.335 -4.436 0.000) 10.335 3.313 ( 1.286 10.541 0.000) 10.619 3.329 ( -1.871 10.773 0.000) 10.934 3.445 ( -5.325 -2.388 0.000) 5.836 3.639 ( 7.608 -0.188 0.000) 7.610 3.748 ( -0.186 1.170 0.000) 1.185 3.798 ( -0.696 6.085 0.000) 6.124 3.846 ( 4.475 2.276 0.000) 5.021 3.870 ( -4.819 8.204 0.000) 9.515 3.937 ( -2.509 6.428 0.000) 6.900 3.979 ( -0.547 1.558 0.000) 1.651 3.998 ( -1.277 6.015 0.000) 6.149 4.344 ( 3.395 -10.702 0.000) 11.227 4.400 ( -1.846 -11.230 0.000) 11.380 4.531 ( 5.369 0.777 0.000) 5.425 4.624 ( 6.965 -5.312 0.000) 8.760 4.653 ( -7.496 3.209 0.000) 8.154 4.763 ( -7.393 -4.195 0.000) 8.501 5.371 ( 1.617 11.285 0.000) 11.401 5.390 ( -0.623 12.749 0.000) 12.764 5.507 ( 3.187 6.928 0.000) 7.626 5.533 ( 0.186 7.583 0.000) 7.585 5.959 ( 1.616 10.659 0.000) 10.780 5.986 ( -1.199 10.429 0.000) 10.497 6.026 ( 1.984 8.043 0.000) 8.284 6.046 ( 0.125 8.380 0.000) 8.381 6.340 ( 0.024 4.330 0.000) 4.330 6.364 ( -2.615 3.741 0.000) 4.565 6.577 ( 0.686 -6.330 0.000) 6.367 6.585 ( -0.529 -5.588 0.000) 5.613 6.942 ( 4.874 2.210 0.000) 5.351 6.947 ( 4.996 4.288 0.000) 6.584 7.019 ( 5.596 3.093 0.000) 6.394 7.042 ( 3.060 5.674 0.000) 6.447 7.308 ( 1.900 -0.660 0.000) 2.012 7.359 ( 2.276 -1.437 0.000) 2.691 7.378 ( -4.098 2.730 0.000) 4.924 7.452 ( -5.779 -5.078 0.000) 7.693 7.542 ( 1.995 -5.591 0.000) 5.936 7.593 ( -5.822 0.669 0.000) 5.861 7.760 ( -0.631 -13.855 0.000) 13.869 7.892 ( -11.965 -11.285 0.000) 16.447 8.347 ( 6.093 10.782 0.000) 12.385 8.384 ( 2.971 8.706 0.000) 9.199 8.790 ( 0.874 10.658 0.000) 10.693 8.849 ( -2.569 5.144 0.000) 5.750 9.081 ( 0.160 3.746 0.000) 3.750 9.095 ( -1.173 7.786 0.000) 7.874 9.122 ( 7.964 -17.751 0.000) 19.456 9.176 ( -0.309 -22.365 0.000) 22.368 9.191 ( 3.343 -8.991 0.000) 9.593 9.302 ( -7.682 -2.279 0.000) 8.013 9.437 ( 4.737 -13.755 0.000) 14.548 9.563 ( -7.676 -12.558 0.000) 14.718 10.048 ( 7.172 2.358 0.000) 7.549 10.138 ( 7.164 -1.500 0.000) 7.319 10.186 ( -7.516 5.056 0.000) 9.058 10.253 ( 5.285 1.374 0.000) 5.460 10.337 ( -11.676 -1.133 0.000) 11.731 10.347 ( -5.197 4.399 0.000) 6.809 10.613 ( 6.022 -12.502 0.000) 13.876 10.735 ( -6.712 -10.801 0.000) 12.717 14.099 ( 5.070 -1.752 0.000) 5.364 14.181 ( 2.496 -6.389 0.000) 6.859 14.189 ( -3.611 -1.627 0.000) 3.961 14.244 ( -4.594 -4.982 0.000) 6.777 14.528 ( 3.613 4.259 0.000) 5.585 14.595 ( -3.043 5.657 0.000) 6.423 14.727 ( 4.737 -5.279 0.000) 7.093 14.793 ( -2.292 -4.301 0.000) 4.874 ======================= Grid point 35 (22/72) ======================= q-point: ( 0.00 -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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.076 ( 0.000 -3.079 0.000) 3.079 2.076 ( 0.000 3.079 0.000) 3.079 2.175 ( 0.000 -2.266 0.000) 2.266 2.175 ( 0.000 2.266 0.000) 2.266 2.309 ( 0.000 -3.228 0.000) 3.228 2.309 ( 0.000 3.228 0.000) 3.228 2.311 ( 0.000 -2.910 0.000) 2.910 2.311 ( 0.000 2.910 0.000) 2.910 2.887 ( 0.000 -3.579 0.000) 3.579 2.887 ( 0.000 3.579 0.000) 3.579 2.914 ( 0.000 -1.355 0.000) 1.355 2.914 ( 0.000 1.355 0.000) 1.355 3.228 ( 0.000 -0.372 0.000) 0.372 3.228 ( 0.000 0.372 0.000) 0.372 3.287 ( 0.000 -4.301 0.000) 4.301 3.287 ( 0.000 4.301 0.000) 4.301 3.377 ( 0.000 -1.497 0.000) 1.497 3.377 ( 0.000 1.497 0.000) 1.497 3.546 ( 0.000 -4.774 0.000) 4.774 3.546 ( 0.000 4.774 0.000) 4.774 3.887 ( 0.000 -3.319 0.000) 3.319 3.887 ( 0.000 3.319 0.000) 3.319 4.041 ( 0.000 -6.011 0.000) 6.011 4.041 ( 0.000 6.011 0.000) 6.011 4.091 ( 0.000 -4.724 0.000) 4.724 4.091 ( 0.000 4.724 0.000) 4.724 4.236 ( 0.000 -10.005 0.000) 10.005 4.236 ( 0.000 10.005 0.000) 10.005 4.407 ( 0.000 -1.755 0.000) 1.755 4.407 ( 0.000 1.755 0.000) 1.755 4.889 ( 0.000 -0.269 0.000) 0.269 4.889 ( 0.000 0.269 0.000) 0.269 5.410 ( 0.000 -0.266 0.000) 0.266 5.410 ( 0.000 0.266 0.000) 0.266 5.574 ( 0.000 -2.577 0.000) 2.577 5.574 ( 0.000 2.577 0.000) 2.577 6.013 ( 0.000 -1.597 0.000) 1.597 6.013 ( 0.000 1.597 0.000) 1.597 6.084 ( 0.000 -0.188 0.000) 0.188 6.084 ( 0.000 0.188 0.000) 0.188 6.479 ( 0.000 -3.652 0.000) 3.652 6.479 ( 0.000 3.652 0.000) 3.652 6.628 ( 0.000 -5.010 0.000) 5.010 6.628 ( 0.000 5.010 0.000) 5.010 6.751 ( 0.000 -2.871 0.000) 2.871 6.751 ( 0.000 2.871 0.000) 2.871 6.785 ( 0.000 -3.749 0.000) 3.749 6.785 ( 0.000 3.749 0.000) 3.749 7.330 ( 0.000 -1.786 0.000) 1.786 7.330 ( 0.000 1.786 0.000) 1.786 7.446 ( 0.000 -7.576 0.000) 7.576 7.446 ( 0.000 7.577 0.000) 7.577 7.740 ( 0.000 -10.392 0.000) 10.392 7.740 ( 0.000 10.392 0.000) 10.392 8.059 ( 0.000 -8.731 0.000) 8.731 8.059 ( 0.000 8.731 0.000) 8.731 8.388 ( 0.000 -18.900 0.000) 18.900 8.388 ( 0.000 18.900 0.000) 18.900 8.450 ( 0.000 -14.170 0.000) 14.170 8.450 ( 0.000 14.170 0.000) 14.170 9.005 ( 0.000 -1.618 0.000) 1.618 9.005 ( 0.000 1.618 0.000) 1.618 9.158 ( 0.000 -4.114 0.000) 4.114 9.158 ( 0.000 4.114 0.000) 4.114 9.185 ( 0.000 -4.721 0.000) 4.721 9.185 ( 0.000 4.721 0.000) 4.721 9.723 ( 0.000 -0.923 0.000) 0.923 9.723 ( 0.000 0.923 0.000) 0.923 9.872 ( 0.000 -6.212 0.000) 6.212 9.872 ( 0.000 6.212 0.000) 6.212 10.200 ( 0.000 -9.386 0.000) 9.386 10.200 ( 0.000 9.386 0.000) 9.386 10.421 ( 0.000 -2.685 0.000) 2.685 10.421 ( 0.000 2.685 0.000) 2.685 10.750 ( 0.000 -6.461 0.000) 6.461 10.750 ( 0.000 6.461 0.000) 6.461 14.018 ( 0.000 -3.081 0.000) 3.081 14.018 ( 0.000 3.081 0.000) 3.081 14.357 ( 0.000 -7.137 0.000) 7.137 14.357 ( 0.000 7.137 0.000) 7.137 14.429 ( 0.000 -0.634 0.000) 0.634 14.429 ( 0.000 0.634 0.000) 0.634 14.751 ( 0.000 -4.599 0.000) 4.599 14.751 ( 0.000 4.599 0.000) 4.599 ======================= Grid point 37 (23/72) ======================= q-point: ( 0.20 -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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.078 ( 0.339 -2.805 0.000) 2.825 2.078 ( 0.339 2.805 0.000) 2.825 2.167 ( -0.901 -2.522 0.000) 2.678 2.167 ( -0.901 2.522 0.000) 2.678 2.324 ( 1.324 -2.902 0.000) 3.190 2.324 ( 1.324 2.902 0.000) 3.190 2.333 ( 2.072 -3.979 0.000) 4.486 2.333 ( 2.072 3.979 0.000) 4.486 2.856 ( -2.506 -6.735 0.000) 7.186 2.856 ( -2.506 6.735 0.000) 7.186 2.934 ( 1.001 -2.556 0.000) 2.745 2.934 ( 1.001 2.557 0.000) 2.745 3.123 ( -4.506 -1.313 0.000) 4.694 3.123 ( -4.506 1.313 0.000) 4.694 3.354 ( -2.382 -5.139 0.000) 5.665 3.354 ( -2.382 5.139 0.000) 5.665 3.408 ( 7.534 -7.012 0.000) 10.292 3.408 ( 7.534 7.012 0.000) 10.292 3.593 ( 3.699 -7.707 0.000) 8.549 3.593 ( 3.699 7.707 0.000) 8.549 3.863 ( -1.841 -2.269 0.000) 2.922 3.863 ( -1.841 2.269 0.000) 2.922 4.037 ( -1.100 -2.081 0.000) 2.353 4.037 ( -1.100 2.081 0.000) 2.353 4.089 ( 0.113 -8.489 0.000) 8.490 4.089 ( 0.113 8.489 0.000) 8.490 4.223 ( -1.472 -10.520 0.000) 10.622 4.223 ( -1.472 10.520 0.000) 10.622 4.444 ( 4.132 -1.353 0.000) 4.348 4.444 ( 4.132 1.353 0.000) 4.348 4.832 ( -5.511 -1.695 0.000) 5.765 4.832 ( -5.511 1.695 0.000) 5.765 5.457 ( 4.078 -2.740 0.000) 4.913 5.457 ( 4.078 2.740 0.000) 4.913 5.571 ( -0.232 -3.273 0.000) 3.281 5.571 ( -0.232 3.273 0.000) 3.281 6.038 ( 2.334 -1.661 0.000) 2.865 6.038 ( 2.334 1.661 0.000) 2.865 6.099 ( 1.030 -0.798 0.000) 1.303 6.099 ( 1.030 0.798 0.000) 1.303 6.461 ( -1.320 -5.248 0.000) 5.412 6.461 ( -1.320 5.248 0.000) 5.412 6.532 ( -5.393 -5.281 0.000) 7.548 6.532 ( -5.393 5.281 0.000) 7.548 6.856 ( 7.069 -2.836 0.000) 7.617 6.856 ( 7.069 2.836 0.000) 7.617 6.891 ( 9.810 -4.018 0.000) 10.601 6.891 ( 9.810 4.018 0.000) 10.601 7.357 ( 2.604 -5.075 0.000) 5.704 7.357 ( 2.604 5.075 0.000) 5.704 7.413 ( -3.171 -6.512 0.000) 7.243 7.413 ( -3.171 6.512 0.000) 7.243 7.645 ( -8.289 -9.469 0.000) 12.584 7.645 ( -8.289 9.469 0.000) 12.584 7.919 ( -11.735 -10.102 0.000) 15.485 7.919 ( -11.735 10.103 0.000) 15.485 8.502 ( 8.767 -18.863 0.000) 20.801 8.502 ( 8.767 18.863 0.000) 20.801 8.541 ( 7.873 -16.475 0.000) 18.260 8.541 ( 7.873 16.475 0.000) 18.260 8.992 ( -0.862 -5.764 0.000) 5.828 8.992 ( -0.862 5.764 0.000) 5.828 9.146 ( -1.450 -3.517 0.000) 3.804 9.146 ( -1.450 3.517 0.000) 3.805 9.202 ( 1.629 -6.118 0.000) 6.331 9.202 ( 1.629 6.118 0.000) 6.331 9.567 ( -12.063 -6.454 0.000) 13.681 9.567 ( -12.063 6.454 0.000) 13.681 9.956 ( 6.233 -3.373 0.000) 7.087 9.956 ( 6.233 3.373 0.000) 7.087 10.264 ( 5.705 -10.124 0.000) 11.621 10.264 ( 5.705 10.125 0.000) 11.621 10.386 ( -3.821 -3.373 0.000) 5.097 10.386 ( -3.821 3.373 0.000) 5.097 10.675 ( -7.229 -8.304 0.000) 11.010 10.675 ( -7.229 8.304 0.000) 11.010 14.040 ( 2.282 -2.924 0.000) 3.710 14.040 ( 2.282 2.924 0.000) 3.710 14.279 ( -5.163 -2.749 0.000) 5.849 14.279 ( -5.163 2.749 0.000) 5.849 14.517 ( 6.012 -4.045 0.000) 7.246 14.517 ( 6.012 4.046 0.000) 7.246 14.740 ( -1.186 -4.768 0.000) 4.913 14.740 ( -1.186 4.768 0.000) 4.914 ======================= Grid point 39 (24/72) ======================= q-point: ( 0.40 -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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.097 ( 1.785 -1.859 0.000) 2.577 2.097 ( 1.785 1.859 0.000) 2.577 2.138 ( -2.153 -2.102 0.000) 3.009 2.138 ( -2.153 2.102 0.000) 3.009 2.353 ( 1.438 -2.667 0.000) 3.030 2.353 ( 1.438 2.667 0.000) 3.030 2.363 ( 0.627 -3.441 0.000) 3.498 2.363 ( 0.627 3.442 0.000) 3.498 2.831 ( 0.662 -7.223 0.000) 7.254 2.831 ( 0.662 7.223 0.000) 7.254 2.888 ( -4.643 -4.952 0.000) 6.788 2.888 ( -4.643 4.952 0.000) 6.788 3.152 ( 6.313 -7.669 0.000) 9.934 3.152 ( 6.313 7.669 0.000) 9.934 3.278 ( -5.817 -6.754 0.000) 8.914 3.278 ( -5.817 6.754 0.000) 8.914 3.539 ( 6.078 -9.340 0.000) 11.144 3.539 ( 6.078 9.341 0.000) 11.144 3.622 ( -1.876 -11.041 0.000) 11.200 3.622 ( -1.876 11.041 0.000) 11.200 3.870 ( 3.695 -0.911 0.000) 3.806 3.870 ( 3.695 0.911 0.000) 3.806 3.970 ( -5.467 -1.996 0.000) 5.820 3.970 ( -5.467 1.996 0.000) 5.820 4.120 ( 2.912 -11.167 0.000) 11.541 4.120 ( 2.912 11.167 0.000) 11.541 4.180 ( -3.022 -11.096 0.000) 11.500 4.180 ( -3.022 11.096 0.000) 11.500 4.558 ( 7.398 -1.982 0.000) 7.659 4.558 ( 7.398 1.982 0.000) 7.659 4.704 ( -7.673 -2.324 0.000) 8.017 4.704 ( -7.673 2.324 0.000) 8.017 5.528 ( 2.939 -4.274 0.000) 5.187 5.528 ( 2.939 4.274 0.000) 5.187 5.563 ( -0.895 -4.268 0.000) 4.361 5.563 ( -0.895 4.268 0.000) 4.361 6.082 ( 1.921 -1.929 0.000) 2.722 6.082 ( 1.921 1.929 0.000) 2.722 6.105 ( -0.476 -1.784 0.000) 1.847 6.105 ( -0.476 1.784 0.000) 1.847 6.448 ( 0.041 -6.465 0.000) 6.465 6.448 ( 0.041 6.465 0.000) 6.465 6.464 ( -1.918 -6.236 0.000) 6.524 6.464 ( -1.918 6.236 0.000) 6.524 7.014 ( 7.905 -3.673 0.000) 8.716 7.014 ( 7.905 3.673 0.000) 8.716 7.051 ( 5.270 -4.462 0.000) 6.905 7.051 ( 5.270 4.462 0.000) 6.905 7.353 ( -1.851 -4.896 0.000) 5.234 7.353 ( -1.851 4.896 0.000) 5.234 7.387 ( -2.267 -5.346 0.000) 5.806 7.387 ( -2.267 5.346 0.000) 5.807 7.533 ( 1.117 -8.581 0.000) 8.653 7.533 ( 1.117 8.581 0.000) 8.653 7.684 ( -11.987 -8.809 0.000) 14.875 7.684 ( -11.987 8.809 0.000) 14.875 8.645 ( 5.350 -19.208 0.000) 19.939 8.645 ( 5.350 19.208 0.000) 19.939 8.668 ( 3.582 -19.869 0.000) 20.190 8.668 ( 3.582 19.869 0.000) 20.190 9.004 ( 3.091 -10.837 0.000) 11.269 9.004 ( 3.091 10.837 0.000) 11.269 9.093 ( -4.488 -7.222 0.000) 8.503 9.093 ( -4.488 7.222 0.000) 8.503 9.245 ( 3.289 -7.349 0.000) 8.052 9.245 ( 3.289 7.349 0.000) 8.052 9.354 ( -9.031 -7.914 0.000) 12.008 9.354 ( -9.031 7.914 0.000) 12.008 10.098 ( 8.896 -2.583 0.000) 9.263 10.098 ( 8.896 2.583 0.000) 9.263 10.271 ( -8.365 -3.959 0.000) 9.255 10.271 ( -8.365 3.959 0.000) 9.255 10.383 ( 6.661 -10.425 0.000) 12.371 10.383 ( 6.661 10.425 0.000) 12.371 10.520 ( -8.088 -10.753 0.000) 13.455 10.520 ( -8.088 10.753 0.000) 13.455 14.100 ( 3.947 -1.973 0.000) 4.412 14.100 ( 3.947 1.973 0.000) 4.412 14.184 ( -4.822 -1.306 0.000) 4.996 14.184 ( -4.822 1.306 0.000) 4.996 14.624 ( 5.085 -5.318 0.000) 7.358 14.624 ( 5.085 5.318 0.000) 7.358 14.702 ( -3.033 -5.165 0.000) 5.989 14.702 ( -3.033 5.165 0.000) 5.989 ======================= Grid point 75 (25/72) ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 0.000 24.350) 24.350 0.532 ( 0.000 0.000 25.554) 25.554 0.938 ( 0.000 0.000 43.000) 43.000 1.303 ( 0.000 0.000 -10.494) 10.494 1.408 ( 0.000 0.000 -14.337) 14.337 1.516 ( 0.000 0.000 2.733) 2.733 1.657 ( 0.000 0.000 -3.895) 3.895 1.802 ( 0.000 0.000 9.567) 9.567 1.831 ( 0.000 0.000 3.555) 3.555 1.974 ( 0.000 0.000 -1.787) 1.787 2.070 ( 0.000 0.000 -0.254) 0.254 2.081 ( 0.000 0.000 13.222) 13.222 2.135 ( 0.000 0.000 -3.700) 3.700 2.336 ( 0.000 0.000 -6.886) 6.886 2.349 ( 0.000 0.000 -8.635) 8.635 2.360 ( 0.000 0.000 -4.040) 4.040 2.377 ( 0.000 0.000 8.110) 8.110 2.495 ( 0.000 0.000 -16.499) 16.499 2.591 ( 0.000 0.000 -1.741) 1.741 2.858 ( 0.000 0.000 -25.333) 25.333 2.893 ( 0.000 0.000 4.602) 4.602 2.940 ( 0.000 0.000 2.528) 2.528 3.025 ( 0.000 0.000 9.552) 9.552 3.060 ( 0.000 0.000 -2.497) 2.497 3.268 ( 0.000 0.000 -9.586) 9.586 3.641 ( 0.000 0.000 5.845) 5.845 3.760 ( 0.000 0.000 1.885) 1.885 3.807 ( 0.000 0.000 -13.452) 13.452 3.941 ( 0.000 0.000 9.917) 9.917 4.263 ( 0.000 0.000 -4.639) 4.639 4.330 ( 0.000 0.000 12.377) 12.377 4.520 ( 0.000 0.000 5.739) 5.739 4.632 ( 0.000 0.000 8.577) 8.577 4.644 ( 0.000 0.000 3.962) 3.962 4.736 ( 0.000 0.000 -1.851) 1.851 5.014 ( 0.000 0.000 -5.099) 5.099 5.133 ( 0.000 0.000 -0.163) 0.163 5.182 ( 0.000 0.000 -8.490) 8.490 5.553 ( 0.000 0.000 6.467) 6.467 5.807 ( 0.000 0.000 -3.934) 3.934 6.139 ( 0.000 0.000 3.823) 3.823 6.321 ( 0.000 0.000 -0.461) 0.461 6.491 ( 0.000 0.000 -4.700) 4.700 6.523 ( 0.000 0.000 5.374) 5.374 6.595 ( 0.000 0.000 -4.721) 4.721 6.808 ( 0.000 0.000 -6.351) 6.351 6.810 ( 0.000 0.000 3.304) 3.304 6.850 ( 0.000 0.000 0.293) 0.293 6.886 ( 0.000 0.000 -0.636) 0.636 6.907 ( 0.000 0.000 -0.254) 0.254 7.150 ( 0.000 0.000 8.971) 8.971 7.205 ( 0.000 0.000 1.759) 1.759 7.227 ( 0.000 0.000 1.127) 1.127 7.517 ( 0.000 0.000 -6.952) 6.952 7.921 ( 0.000 0.000 2.387) 2.387 8.054 ( 0.000 0.000 -2.811) 2.811 8.111 ( 0.000 0.000 8.417) 8.417 8.381 ( 0.000 0.000 6.768) 6.768 8.462 ( 0.000 0.000 -3.851) 3.851 8.741 ( 0.000 0.000 1.490) 1.490 8.787 ( 0.000 0.000 -10.180) 10.180 8.821 ( 0.000 0.000 -1.647) 1.647 8.921 ( 0.000 0.000 0.147) 0.147 9.082 ( 0.000 0.000 -9.115) 9.115 9.867 ( 0.000 0.000 12.138) 12.138 10.082 ( 0.000 0.000 2.425) 2.425 10.158 ( 0.000 0.000 -2.923) 2.923 10.254 ( 0.000 0.000 -2.960) 2.960 10.351 ( 0.000 0.000 0.197) 0.197 10.365 ( 0.000 0.000 -0.435) 0.435 10.379 ( 0.000 0.000 0.144) 0.144 10.380 ( 0.000 0.000 0.168) 0.168 11.877 ( 0.000 0.000 0.859) 0.859 11.963 ( 0.000 0.000 -2.536) 2.536 11.986 ( 0.000 0.000 5.934) 5.934 12.217 ( 0.000 0.000 -3.319) 3.319 13.855 ( 0.000 0.000 1.971) 1.971 14.039 ( 0.000 0.000 -7.355) 7.355 14.406 ( 0.000 0.000 9.460) 9.460 14.727 ( 0.000 0.000 -5.053) 5.053 15.499 ( 0.000 0.000 4.581) 4.581 15.743 ( 0.000 0.000 -5.178) 5.178 15.991 ( 0.000 0.000 4.766) 4.766 16.211 ( 0.000 0.000 -3.895) 3.895 ======================= Grid point 76 (26/72) ======================= q-point: ( 0.20 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 15.329 0.000 18.529) 24.048 0.711 ( 17.914 0.000 17.404) 24.976 1.152 ( 21.687 0.000 32.217) 38.836 1.340 ( 3.672 0.000 -8.716) 9.458 1.486 ( 7.327 0.000 -14.032) 15.830 1.508 ( -1.489 0.000 2.039) 2.524 1.598 ( -6.383 0.000 -1.365) 6.527 1.753 ( -11.309 0.000 6.536) 13.062 1.805 ( -1.989 0.000 2.993) 3.593 1.919 ( -5.032 0.000 -0.473) 5.055 2.076 ( 1.165 0.000 -3.332) 3.530 2.092 ( -4.594 0.000 -7.245) 8.579 2.189 ( 11.540 0.000 14.811) 18.776 2.255 ( -5.030 0.000 -4.618) 6.828 2.378 ( 6.604 0.000 -6.689) 9.400 2.487 ( 6.279 0.000 -7.768) 9.988 2.489 ( 6.526 0.000 3.212) 7.273 2.528 ( 8.300 0.000 -8.315) 11.748 2.625 ( 2.649 0.000 0.277) 2.664 2.807 ( -1.345 0.000 -10.226) 10.314 2.895 ( 0.464 0.000 3.251) 3.284 2.990 ( -0.421 0.000 12.005) 12.012 3.040 ( -2.063 0.000 -2.383) 3.152 3.060 ( 7.415 0.000 -14.956) 16.693 3.312 ( -7.120 0.000 0.321) 7.127 3.439 ( -9.223 0.000 -4.148) 10.113 3.621 ( -10.676 0.000 -4.701) 11.665 3.712 ( -10.677 0.000 -9.144) 14.058 4.031 ( 4.579 0.000 7.484) 8.774 4.220 ( -5.693 0.000 -1.120) 5.802 4.327 ( -2.638 0.000 -0.934) 2.798 4.441 ( -0.708 0.000 7.765) 7.797 4.525 ( -14.523 0.000 -3.022) 14.834 4.616 ( -3.070 0.000 1.664) 3.492 4.742 ( 7.180 0.000 9.707) 12.074 5.041 ( -6.617 0.000 2.187) 6.969 5.161 ( 9.295 0.000 -1.832) 9.474 5.306 ( 8.784 0.000 -5.635) 10.436 5.522 ( -1.910 0.000 5.201) 5.540 5.773 ( -4.052 0.000 -2.162) 4.592 6.149 ( 1.064 0.000 3.645) 3.797 6.292 ( -2.730 0.000 0.587) 2.792 6.492 ( 0.256 0.000 -5.250) 5.256 6.571 ( -2.026 0.000 -4.688) 5.107 6.656 ( 7.908 0.000 2.272) 8.227 6.749 ( -8.117 0.000 3.193) 8.722 6.845 ( 3.174 0.000 2.712) 4.175 6.851 ( 4.002 0.000 -6.070) 7.271 6.879 ( 2.543 0.000 0.327) 2.564 6.933 ( 5.049 0.000 -6.304) 8.077 7.200 ( -0.557 0.000 1.809) 1.893 7.216 ( -1.126 0.000 1.446) 1.833 7.373 ( 17.738 0.000 4.670) 18.342 7.599 ( 5.605 0.000 -3.498) 6.607 7.931 ( 1.037 0.000 1.873) 2.141 8.039 ( -1.518 0.000 -2.337) 2.786 8.046 ( -5.283 0.000 6.311) 8.230 8.215 ( -10.810 0.000 0.377) 10.816 8.500 ( -0.183 0.000 4.232) 4.236 8.748 ( 0.732 0.000 1.125) 1.342 8.813 ( -0.826 0.000 -1.405) 1.629 8.835 ( -0.995 0.000 -7.839) 7.902 8.989 ( 6.475 0.000 -0.190) 6.477 9.093 ( 2.820 0.000 -5.963) 6.597 9.868 ( -4.866 0.000 6.086) 7.792 9.931 ( -13.417 0.000 5.685) 14.571 10.117 ( 5.406 0.000 3.330) 6.349 10.274 ( 1.840 0.000 -1.582) 2.426 10.353 ( 0.226 0.000 0.168) 0.281 10.365 ( 0.007 0.000 -0.379) 0.379 10.377 ( -0.120 0.000 0.213) 0.244 10.380 ( -0.041 0.000 0.072) 0.082 11.855 ( -2.255 0.000 2.025) 3.031 11.935 ( -1.181 0.000 -0.591) 1.320 12.052 ( 3.555 0.000 1.546) 3.877 12.207 ( -1.045 0.000 -2.985) 3.163 13.948 ( 6.670 0.000 -3.546) 7.554 14.054 ( 1.528 0.000 -6.140) 6.328 14.436 ( 3.005 0.000 9.062) 9.547 14.696 ( -3.428 0.000 1.518) 3.749 15.487 ( -0.337 0.000 2.053) 2.081 15.742 ( -1.807 0.000 -5.878) 6.149 15.912 ( -8.302 0.000 5.482) 9.948 15.994 ( -9.154 0.000 4.993) 10.427 ======================= Grid point 77 (27/72) ======================= q-point: ( 0.40 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 18.247 0.000 10.689) 21.147 1.060 ( 18.755 0.000 13.889) 23.338 1.348 ( -14.051 0.000 5.554) 15.109 1.409 ( -16.661 0.000 10.445) 19.665 1.432 ( 4.145 0.000 -5.584) 6.954 1.506 ( -3.115 0.000 -0.826) 3.223 1.647 ( 18.627 0.000 8.731) 20.572 1.668 ( 9.256 0.000 -8.468) 12.545 1.786 ( 0.428 0.000 0.954) 1.045 1.828 ( -3.907 0.000 -0.308) 3.919 1.998 ( 0.225 0.000 -7.902) 7.906 2.113 ( 2.576 0.000 -5.566) 6.133 2.172 ( -3.744 0.000 -6.058) 7.122 2.284 ( -13.580 0.000 0.771) 13.602 2.533 ( 13.485 0.000 11.511) 17.730 2.596 ( 4.542 0.000 4.238) 6.212 2.606 ( 7.298 0.000 0.601) 7.322 2.649 ( -0.750 0.000 3.594) 3.672 2.693 ( 2.421 0.000 3.829) 4.530 2.764 ( -5.041 0.000 6.637) 8.334 2.924 ( 2.738 0.000 -0.061) 2.739 2.986 ( -3.434 0.000 -1.873) 3.911 3.023 ( 6.264 0.000 -2.576) 6.773 3.088 ( -2.363 0.000 -1.117) 2.614 3.204 ( 2.939 0.000 -14.250) 14.549 3.334 ( -10.749 0.000 -12.190) 16.253 3.467 ( -4.398 0.000 -15.083) 15.711 3.485 ( -6.766 0.000 -9.746) 11.865 4.057 ( -1.451 0.000 5.355) 5.548 4.083 ( -6.353 0.000 0.961) 6.425 4.262 ( -1.737 0.000 -7.706) 7.900 4.303 ( -6.168 0.000 -4.241) 7.486 4.487 ( 2.768 0.000 6.853) 7.391 4.548 ( -3.638 0.000 3.011) 4.723 4.862 ( 4.924 0.000 9.257) 10.485 4.937 ( -3.965 0.000 7.994) 8.923 5.326 ( 8.455 0.000 -2.145) 8.722 5.454 ( -1.678 0.000 -4.281) 4.599 5.491 ( 5.818 0.000 6.345) 8.609 5.650 ( -8.337 0.000 1.459) 8.464 6.180 ( 2.272 0.000 3.086) 3.832 6.233 ( -3.225 0.000 2.080) 3.838 6.505 ( 1.075 0.000 -5.514) 5.618 6.533 ( -1.856 0.000 -5.108) 5.435 6.687 ( 0.729 0.000 0.547) 0.911 6.716 ( -0.670 0.000 0.626) 0.917 6.904 ( 2.421 0.000 1.677) 2.945 6.919 ( 0.998 0.000 0.673) 1.204 6.956 ( 5.360 0.000 -7.292) 9.050 7.004 ( 0.817 0.000 -7.042) 7.089 7.189 ( -0.391 0.000 1.984) 2.022 7.193 ( -0.925 0.000 1.981) 2.186 7.691 ( 12.103 0.000 0.976) 12.142 7.712 ( 6.513 0.000 1.887) 6.780 7.947 ( -3.542 0.000 4.246) 5.530 7.960 ( 1.995 0.000 0.537) 2.066 8.002 ( -2.292 0.000 -1.073) 2.531 8.030 ( -8.951 0.000 -0.026) 8.951 8.511 ( 3.687 0.000 5.031) 6.237 8.673 ( -12.027 0.000 -0.132) 12.028 8.767 ( 1.239 0.000 0.242) 1.263 8.792 ( -1.296 0.000 -0.720) 1.483 9.128 ( 6.917 0.000 0.577) 6.941 9.181 ( 2.589 0.000 -0.552) 2.647 9.724 ( -3.553 0.000 -0.115) 3.554 9.771 ( -6.815 0.000 -0.582) 6.840 10.244 ( 5.683 0.000 2.923) 6.391 10.298 ( -0.165 0.000 0.941) 0.955 10.358 ( 0.312 0.000 0.076) 0.321 10.363 ( -0.193 0.000 -0.136) 0.236 10.376 ( 0.063 0.000 0.108) 0.125 10.379 ( -0.137 0.000 0.025) 0.139 11.838 ( 0.836 0.000 2.204) 2.357 11.883 ( -3.403 0.000 1.258) 3.628 12.120 ( 3.432 0.000 -0.821) 3.529 12.175 ( -2.331 0.000 -2.160) 3.178 14.050 ( 3.770 0.000 -3.021) 4.831 14.081 ( 0.480 0.000 -3.654) 3.686 14.509 ( 4.613 0.000 8.158) 9.372 14.607 ( -5.496 0.000 6.989) 8.892 15.516 ( 3.701 0.000 -2.142) 4.276 15.626 ( -7.664 0.000 -2.714) 8.130 15.852 ( 0.847 0.000 0.274) 0.890 15.893 ( -3.435 0.000 0.593) 3.486 ======================= Grid point 80 (28/72) ======================= q-point: ( 0.00 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.000 15.824 17.039) 23.253 0.702 ( 0.000 16.814 17.220) 24.067 1.355 ( 0.000 25.533 5.038) 26.025 1.437 ( 0.000 11.051 -12.756) 16.877 1.493 ( 0.000 16.150 7.130) 17.654 1.688 ( 0.000 15.965 2.189) 16.114 1.808 ( 0.000 12.850 -2.774) 13.146 1.870 ( 0.000 8.354 9.703) 12.804 1.984 ( 0.000 12.350 3.969) 12.972 2.066 ( 0.000 2.709 -6.875) 7.389 2.098 ( 0.000 5.783 10.617) 12.090 2.137 ( 0.000 12.493 -1.558) 12.590 2.237 ( 0.000 8.221 0.025) 8.221 2.322 ( 0.000 -0.721 -7.322) 7.358 2.397 ( 0.000 4.871 -1.149) 5.005 2.422 ( 0.000 3.722 -12.863) 13.391 2.534 ( 0.000 13.738 8.170) 15.984 2.581 ( 0.000 14.025 -6.625) 15.511 2.748 ( 0.000 11.000 -3.834) 11.649 2.940 ( 0.000 6.471 4.827) 8.072 2.971 ( 0.000 9.998 -8.581) 13.175 3.036 ( 0.000 4.006 -2.804) 4.890 3.105 ( 0.000 16.517 2.268) 16.672 3.246 ( 0.000 17.397 -3.938) 17.837 3.293 ( 0.000 3.143 -10.206) 10.679 3.585 ( 0.000 -2.903 11.069) 11.444 3.709 ( 0.000 -4.027 -10.160) 10.929 3.773 ( 0.000 1.628 0.188) 1.639 3.950 ( 0.000 1.825 10.268) 10.429 4.267 ( 0.000 0.547 -3.454) 3.497 4.322 ( 0.000 -0.537 11.352) 11.365 4.482 ( 0.000 -1.925 3.536) 4.026 4.601 ( 0.000 -4.117 2.535) 4.835 4.612 ( 0.000 -1.781 7.646) 7.850 4.715 ( 0.000 -0.916 0.825) 1.233 4.988 ( 0.000 -2.572 -6.131) 6.649 5.145 ( 0.000 -2.550 -7.174) 7.614 5.149 ( 0.000 1.883 -0.947) 2.108 5.484 ( 0.000 -5.737 4.873) 7.528 5.701 ( 0.000 -8.428 -5.129) 9.867 6.393 ( 0.000 1.932 -2.890) 3.477 6.466 ( 0.000 13.963 -14.148) 19.878 6.472 ( 0.000 -3.783 5.367) 6.566 6.588 ( 0.000 10.151 0.549) 10.166 6.643 ( 0.000 1.469 -2.650) 3.029 6.789 ( 0.000 1.723 -6.732) 6.949 6.845 ( 0.000 2.923 0.483) 2.963 6.887 ( 0.000 1.660 -1.156) 2.023 6.995 ( 0.000 10.881 0.566) 10.896 7.027 ( 0.000 11.463 -1.041) 11.510 7.204 ( 0.000 6.145 9.184) 11.050 7.324 ( 0.000 10.786 1.303) 10.864 7.346 ( 0.000 11.728 0.546) 11.740 7.534 ( 0.000 1.367 -4.803) 4.994 7.778 ( 0.000 -8.924 4.341) 9.924 8.034 ( 0.000 -2.134 -5.017) 5.452 8.281 ( 0.000 11.849 5.093) 12.897 8.381 ( 0.000 0.534 6.396) 6.418 8.441 ( 0.000 -2.978 -0.543) 3.027 8.645 ( 0.000 -6.635 0.102) 6.636 8.802 ( 0.000 -1.829 -1.974) 2.691 8.813 ( 0.000 0.970 -6.775) 6.844 8.969 ( 0.000 4.446 0.787) 4.515 9.232 ( 0.000 7.640 -16.055) 17.780 9.872 ( 0.000 0.029 10.923) 10.923 10.030 ( 0.000 -12.674 -0.711) 12.694 10.033 ( 0.000 -9.775 3.805) 10.489 10.175 ( 0.000 -2.286 -0.456) 2.331 10.266 ( 0.000 1.639 2.981) 3.402 10.292 ( 0.000 -5.110 -0.190) 5.113 10.391 ( 0.000 1.713 3.653) 4.035 10.569 ( 0.000 11.603 -4.011) 12.277 11.758 ( 0.000 -12.039 0.929) 12.075 11.850 ( 0.000 -11.496 -2.790) 11.829 11.957 ( 0.000 -4.204 3.228) 5.300 12.128 ( 0.000 -9.101 -2.584) 9.461 14.022 ( 0.000 8.468 -6.959) 10.960 14.059 ( 0.000 1.412 -6.182) 6.341 14.404 ( 0.000 -0.163 9.985) 9.986 14.803 ( 0.000 4.898 -11.166) 12.193 15.423 ( 0.000 -7.615 4.117) 8.657 15.636 ( 0.000 -10.482 -4.308) 11.333 15.874 ( 0.000 -11.487 3.988) 12.160 15.945 ( 0.000 -19.274 7.452) 20.664 ======================= Grid point 81 (29/72) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 12.627 9.639 16.190) 22.681 0.870 ( 12.750 13.183 15.278) 23.870 1.413 ( 5.086 8.763 -10.301) 14.449 1.520 ( 7.920 16.120 -6.964) 19.263 1.608 ( 9.683 22.726 12.401) 27.641 1.684 ( -0.524 14.706 0.400) 14.721 1.728 ( -7.666 11.198 2.480) 13.795 1.798 ( -8.061 8.257 4.874) 12.527 1.979 ( -0.507 14.397 2.804) 14.676 2.051 ( -3.116 8.129 -5.836) 10.481 2.083 ( -2.727 6.971 -3.040) 8.079 2.211 ( 2.958 8.382 5.919) 10.679 2.236 ( 6.094 7.877 3.965) 10.720 2.344 ( -3.813 5.395 -8.291) 10.601 2.388 ( 7.704 1.673 -3.654) 8.689 2.513 ( 8.097 4.098 -0.948) 9.124 2.556 ( 4.469 7.477 -2.732) 9.129 2.669 ( 4.928 14.198 -0.062) 15.029 2.748 ( 1.379 8.635 -2.038) 8.979 2.908 ( -1.532 13.106 1.271) 13.256 2.997 ( -0.503 1.726 11.533) 11.672 3.095 ( 5.040 12.618 -13.147) 18.907 3.112 ( 2.594 11.334 -2.259) 11.845 3.222 ( -2.832 15.849 -3.753) 16.531 3.336 ( -0.379 2.951 -7.869) 8.413 3.408 ( -12.235 0.953 4.656) 13.126 3.623 ( -8.660 -1.547 -8.331) 12.116 3.674 ( -8.574 1.470 -3.961) 9.558 4.017 ( 4.025 -0.059 8.767) 9.647 4.205 ( -6.281 -1.359 -0.926) 6.493 4.300 ( -4.374 -2.232 0.454) 4.932 4.423 ( -0.933 -1.623 7.858) 8.078 4.508 ( -13.842 -0.958 -3.633) 14.343 4.578 ( -2.490 -3.487 1.269) 4.469 4.731 ( 7.161 -0.010 8.934) 11.450 5.010 ( -6.056 -2.013 0.204) 6.385 5.144 ( 9.366 -1.483 -1.242) 9.564 5.268 ( 6.921 -1.847 -4.722) 8.580 5.461 ( -1.176 -4.836 4.881) 6.971 5.694 ( -2.307 -6.956 -3.969) 8.335 6.375 ( -0.597 6.002 -3.119) 6.791 6.429 ( 0.423 9.275 -3.192) 9.818 6.540 ( -0.985 3.191 -0.667) 3.406 6.563 ( -1.729 6.237 -1.750) 6.705 6.687 ( 3.664 0.976 -0.463) 3.820 6.752 ( -4.786 -0.628 0.315) 4.837 6.814 ( 1.806 2.715 -3.440) 4.740 6.940 ( 3.400 1.238 -5.717) 6.766 6.992 ( 1.900 12.163 1.481) 12.399 7.032 ( 1.834 11.762 -1.160) 11.961 7.306 ( -1.621 9.722 1.373) 9.952 7.323 ( -1.687 10.097 1.034) 10.289 7.413 ( 16.761 4.354 4.578) 17.912 7.599 ( 5.677 0.402 -2.286) 6.133 7.816 ( 3.677 -6.202 4.299) 8.394 8.025 ( -1.249 -0.964 -3.855) 4.165 8.179 ( -7.102 7.677 3.101) 10.908 8.246 ( -8.815 2.394 1.391) 9.239 8.519 ( 2.488 2.366 4.577) 5.722 8.665 ( 1.007 -6.464 1.110) 6.635 8.779 ( -1.858 -2.604 -0.192) 3.204 8.853 ( 0.353 0.398 -5.924) 5.948 9.014 ( 4.966 2.094 0.415) 5.406 9.194 ( -2.157 6.263 -10.163) 12.131 9.857 ( -7.090 -2.703 5.018) 9.097 9.900 ( -6.767 -2.737 5.513) 9.148 10.055 ( 0.958 -10.131 0.374) 10.183 10.130 ( -1.903 -4.476 0.501) 4.889 10.279 ( 0.515 -5.813 1.485) 6.022 10.326 ( 3.835 -0.703 -0.205) 3.904 10.390 ( 0.665 2.444 4.041) 4.769 10.575 ( 0.387 11.746 -3.620) 12.297 11.747 ( -0.994 -11.327 1.574) 11.479 11.856 ( -0.624 -8.924 -2.820) 9.379 11.966 ( 1.423 -8.243 2.859) 8.840 12.116 ( -1.299 -9.308 -2.533) 9.734 14.049 ( 2.691 6.477 -5.682) 9.027 14.080 ( 1.925 2.086 -5.254) 5.972 14.432 ( 2.997 -0.317 9.543) 10.008 14.753 ( -5.104 4.122 -3.116) 7.263 15.406 ( -0.678 -8.015 1.922) 8.270 15.633 ( -2.106 -10.668 -4.502) 11.769 15.799 ( -6.139 -10.843 5.212) 13.506 15.862 ( -4.461 -12.027 3.934) 13.417 ======================= Grid point 82 (30/72) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( 20.921 5.600 11.223) 24.393 1.143 ( 15.771 8.627 11.656) 21.425 1.416 ( -11.118 4.824 4.243) 12.840 1.468 ( -17.178 7.102 6.326) 19.635 1.592 ( 3.363 14.074 -5.909) 15.630 1.674 ( -3.886 13.941 -1.568) 14.557 1.740 ( 7.952 9.960 -10.134) 16.283 1.818 ( 4.343 14.192 0.487) 14.850 1.937 ( -2.797 11.496 -2.078) 12.013 1.979 ( -5.371 9.668 -5.185) 12.215 2.122 ( 12.093 18.029 4.385) 22.148 2.225 ( 3.086 10.827 -5.196) 12.399 2.281 ( -3.229 8.852 -6.458) 11.423 2.393 ( -5.408 11.050 3.363) 12.754 2.534 ( 10.817 1.271 8.565) 13.856 2.611 ( 4.272 3.604 5.182) 7.622 2.667 ( 2.384 3.433 4.834) 6.390 2.770 ( -2.525 5.067 7.221) 9.176 2.778 ( 7.214 11.165 1.026) 13.333 2.854 ( -2.813 13.613 4.776) 14.698 3.034 ( 5.126 2.174 -0.281) 5.575 3.073 ( -4.471 3.671 1.914) 6.094 3.122 ( -1.267 17.085 0.391) 17.137 3.166 ( -4.016 12.391 -1.384) 13.099 3.258 ( 1.529 6.185 -12.880) 14.370 3.352 ( -5.757 2.719 -9.752) 11.646 3.464 ( -2.907 2.146 -12.436) 12.950 3.518 ( -5.100 5.408 -14.066) 15.909 4.039 ( -1.541 -1.545 5.005) 5.460 4.071 ( -5.950 -0.895 1.918) 6.315 4.220 ( -1.176 -3.060 -6.786) 7.536 4.280 ( -7.738 -1.386 -4.537) 9.077 4.459 ( 2.928 -2.288 8.036) 8.853 4.521 ( -3.452 -2.325 4.073) 5.823 4.846 ( 4.655 -0.561 7.796) 9.098 4.916 ( -3.583 -1.102 6.682) 7.661 5.312 ( 7.472 -1.383 -2.851) 8.116 5.387 ( 2.270 -5.135 -4.377) 7.119 5.458 ( 3.266 -2.660 5.374) 6.828 5.594 ( -7.745 -4.785 -0.045) 9.104 6.392 ( 2.021 10.638 -1.320) 10.909 6.433 ( -1.234 17.296 -1.060) 17.372 6.500 ( -0.985 -2.211 -1.453) 2.823 6.519 ( -2.092 3.268 -1.434) 4.137 6.698 ( 0.189 0.837 -0.241) 0.892 6.716 ( -0.666 0.164 -0.354) 0.772 6.909 ( 4.899 -0.705 -4.177) 6.476 6.957 ( -0.488 0.731 -3.401) 3.513 7.053 ( 2.325 9.192 -1.896) 9.670 7.066 ( 0.959 10.006 -2.094) 10.268 7.278 ( -0.796 8.218 1.543) 8.399 7.286 ( -1.560 8.564 1.305) 8.802 7.708 ( 9.132 1.427 1.238) 9.325 7.731 ( 8.126 2.675 0.940) 8.606 7.898 ( 4.712 -0.745 3.021) 5.647 7.977 ( -3.076 0.584 -2.018) 3.725 8.079 ( -3.395 5.484 2.161) 6.803 8.100 ( -6.022 5.117 0.881) 7.951 8.544 ( 2.536 3.284 3.171) 5.222 8.651 ( -5.050 -3.226 -0.743) 6.038 8.745 ( -1.565 -2.330 2.546) 3.789 8.763 ( -4.430 -0.940 -0.210) 4.534 9.136 ( 6.731 0.304 1.031) 6.817 9.204 ( 0.486 1.566 -0.810) 1.829 9.716 ( -3.057 -1.001 -0.535) 3.261 9.771 ( -7.125 -0.160 -1.032) 7.201 10.083 ( 1.468 -12.127 0.253) 12.218 10.106 ( -1.053 -10.268 -0.180) 10.324 10.305 ( 1.928 -5.010 2.855) 6.080 10.339 ( -1.407 -2.531 2.602) 3.893 10.478 ( 6.328 7.585 0.238) 9.881 10.563 ( -2.328 10.784 -2.127) 11.235 11.747 ( 1.468 -9.721 1.839) 10.001 11.802 ( -3.916 -8.519 0.515) 9.390 12.019 ( 3.443 -10.415 -0.585) 10.985 12.078 ( -2.675 -9.996 -2.073) 10.553 14.102 ( 2.258 4.315 -3.194) 5.824 14.115 ( 1.085 2.971 -3.279) 4.556 14.512 ( 5.386 0.201 8.112) 9.740 14.632 ( -7.004 2.060 5.350) 9.051 15.429 ( 3.328 -8.667 -2.040) 9.506 15.528 ( -6.813 -9.590 -2.579) 12.043 15.760 ( 0.775 -9.156 0.189) 9.191 15.794 ( -2.737 -9.751 0.458) 10.138 ======================= Grid point 85 (31/72) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 0.000 19.348 9.416) 21.518 1.085 ( 0.000 20.604 6.540) 21.617 1.588 ( 0.000 10.549 -11.232) 15.409 1.658 ( 0.000 11.766 -13.862) 18.182 1.997 ( 0.000 10.458 5.787) 11.952 2.035 ( 0.000 16.913 -1.298) 16.962 2.096 ( 0.000 5.645 3.767) 6.787 2.109 ( 0.000 4.267 -2.803) 5.106 2.119 ( 0.000 12.084 5.490) 13.273 2.129 ( 0.000 25.325 2.922) 25.493 2.311 ( 0.000 0.607 -5.748) 5.780 2.395 ( 0.000 14.757 -3.982) 15.285 2.402 ( 0.000 7.887 -3.138) 8.488 2.526 ( 0.000 24.145 -0.156) 24.145 2.589 ( 0.000 21.969 -0.332) 21.972 2.627 ( 0.000 17.088 6.228) 18.188 2.800 ( 0.000 12.520 6.016) 13.891 2.817 ( 0.000 5.097 -1.620) 5.348 2.981 ( 0.000 17.802 -1.159) 17.840 3.035 ( 0.000 2.052 12.326) 12.495 3.219 ( 0.000 15.077 4.890) 15.850 3.350 ( 0.000 15.646 -10.209) 18.682 3.440 ( 0.000 16.750 -13.411) 21.458 3.450 ( 0.000 17.824 5.493) 18.651 3.625 ( 0.000 -0.621 -6.894) 6.922 3.655 ( 0.000 21.834 -2.970) 22.035 3.696 ( 0.000 12.291 -0.503) 12.301 3.853 ( 0.000 8.029 -4.360) 9.137 4.025 ( 0.000 6.365 9.008) 11.029 4.290 ( 0.000 2.513 1.630) 2.995 4.349 ( 0.000 4.612 3.012) 5.508 4.440 ( 0.000 -2.724 1.841) 3.287 4.506 ( 0.000 -4.497 2.304) 5.053 4.583 ( 0.000 -0.234 5.363) 5.369 4.747 ( 0.000 5.208 1.468) 5.411 4.921 ( 0.000 -3.988 -7.727) 8.695 5.127 ( 0.000 1.188 -2.150) 2.457 5.200 ( 0.000 3.004 -1.576) 3.393 5.367 ( 0.000 -6.116 3.238) 6.920 5.526 ( 0.000 -8.716 -4.743) 9.923 6.348 ( 0.000 -4.094 1.510) 4.364 6.405 ( 0.000 -3.105 4.598) 5.548 6.574 ( 0.000 -2.038 -7.680) 7.945 6.625 ( 0.000 -0.600 -4.087) 4.130 6.790 ( 0.000 7.225 0.242) 7.229 6.857 ( 0.000 3.298 -5.681) 6.569 6.902 ( 0.000 3.095 -0.775) 3.191 6.928 ( 0.000 2.399 -1.297) 2.727 7.235 ( 0.000 11.232 0.789) 11.259 7.285 ( 0.000 13.521 -2.729) 13.794 7.380 ( 0.000 10.245 8.769) 13.486 7.529 ( 0.000 6.060 1.669) 6.285 7.563 ( 0.000 4.206 -2.181) 4.738 7.658 ( 0.000 16.377 -0.085) 16.378 7.664 ( 0.000 -0.206 3.421) 3.427 7.973 ( 0.000 -3.757 -7.933) 8.778 8.333 ( 0.000 -7.615 2.595) 8.045 8.378 ( 0.000 2.558 0.829) 2.689 8.526 ( 0.000 -5.115 4.476) 6.797 8.566 ( 0.000 14.794 4.252) 15.393 8.759 ( 0.000 -2.131 -2.851) 3.559 8.828 ( 0.000 0.637 -3.869) 3.921 9.068 ( 0.000 5.294 1.352) 5.464 9.285 ( 0.000 -1.648 -9.651) 9.791 9.765 ( 0.000 -13.285 -0.557) 13.297 9.801 ( 0.000 -6.835 0.741) 6.875 9.905 ( 0.000 -1.036 10.218) 10.271 10.102 ( 0.000 -3.427 4.619) 5.751 10.267 ( 0.000 1.771 -0.668) 1.893 10.311 ( 0.000 -0.942 2.365) 2.546 10.465 ( 0.000 5.687 2.199) 6.097 10.737 ( 0.000 3.941 -7.461) 8.438 11.442 ( 0.000 -19.107 0.774) 19.123 11.536 ( 0.000 -19.705 -2.544) 19.868 11.806 ( 0.000 -11.524 1.186) 11.585 11.867 ( 0.000 -17.644 -0.979) 17.671 14.071 ( 0.000 -0.243 -4.092) 4.099 14.121 ( 0.000 3.066 -5.718) 6.488 14.396 ( 0.000 -0.829 10.764) 10.796 14.846 ( 0.000 -0.716 -11.075) 11.098 15.222 ( 0.000 -12.428 3.143) 12.819 15.370 ( 0.000 -15.826 -2.500) 16.022 15.572 ( 0.000 -19.416 6.000) 20.322 15.582 ( 0.000 -17.517 2.410) 17.682 ======================= Grid point 86 (32/72) ======================= q-point: ( 0.20 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 4.636 18.627 8.742) 21.092 1.178 ( 8.191 17.149 7.454) 20.414 1.566 ( 1.084 9.414 -10.109) 13.856 1.756 ( 5.459 10.703 -12.506) 17.343 1.911 ( -9.263 10.203 -2.146) 13.947 2.007 ( -6.820 12.838 0.933) 14.567 2.066 ( -2.042 8.724 -4.395) 9.979 2.087 ( 1.618 10.641 3.731) 11.391 2.151 ( 4.691 22.322 4.378) 23.226 2.232 ( 7.028 8.148 6.342) 12.491 2.335 ( -4.033 15.494 -3.498) 16.387 2.402 ( 3.958 2.672 -5.486) 7.274 2.437 ( 4.115 8.319 -1.415) 9.388 2.521 ( -0.618 16.355 -2.672) 16.583 2.600 ( 2.151 10.867 2.859) 11.441 2.648 ( 7.184 28.944 5.600) 30.343 2.779 ( -1.003 10.272 5.826) 11.852 2.878 ( 2.265 4.034 6.108) 7.662 2.949 ( -1.552 12.447 -1.242) 12.605 3.089 ( 3.685 9.810 2.573) 10.791 3.228 ( 1.155 14.164 4.930) 15.042 3.345 ( -1.552 14.387 -4.720) 15.221 3.403 ( -4.459 14.574 3.791) 15.705 3.488 ( 1.289 17.647 -9.412) 20.042 3.556 ( -3.598 8.119 -7.746) 11.784 3.620 ( -2.948 11.647 -5.679) 13.289 3.662 ( -3.916 20.696 -0.116) 21.063 3.820 ( -2.409 13.658 -6.084) 15.145 4.047 ( 0.714 3.590 8.767) 9.500 4.192 ( -8.936 1.382 -0.321) 9.048 4.268 ( -6.174 -0.269 2.609) 6.708 4.404 ( 0.281 1.079 4.735) 4.864 4.489 ( -6.898 -4.837 -0.567) 8.444 4.529 ( -5.129 3.787 -4.746) 7.948 4.770 ( 6.365 4.587 6.814) 10.391 4.984 ( -1.723 -0.504 -2.217) 2.852 5.117 ( 5.839 -0.780 1.044) 5.983 5.254 ( 3.489 0.143 -3.410) 4.880 5.363 ( 0.367 -5.046 2.827) 5.796 5.540 ( -0.189 -8.263 -4.646) 9.481 6.364 ( 1.597 -3.083 1.980) 3.997 6.431 ( 1.931 -3.076 3.958) 5.372 6.631 ( 4.368 0.564 -7.058) 8.319 6.641 ( 1.559 -1.947 -3.376) 4.197 6.772 ( -0.881 7.250 0.287) 7.309 6.786 ( -3.415 4.797 -0.262) 5.894 6.858 ( -2.940 1.086 -2.316) 3.897 6.983 ( 1.619 2.434 -5.012) 5.802 7.266 ( 0.708 13.460 0.062) 13.479 7.289 ( 0.910 13.241 -1.716) 13.383 7.467 ( 2.164 4.518 1.289) 5.172 7.485 ( -2.104 2.907 0.856) 3.689 7.575 ( 6.557 10.840 3.421) 13.122 7.665 ( 5.806 6.347 2.537) 8.968 7.788 ( 7.648 6.826 1.607) 10.377 8.004 ( 1.660 -1.379 -5.677) 6.073 8.244 ( -6.144 -1.737 2.819) 6.980 8.303 ( -6.085 4.100 0.276) 7.343 8.542 ( 0.989 -5.455 3.870) 6.762 8.632 ( 2.583 8.527 2.000) 9.132 8.729 ( -1.631 -1.263 0.342) 2.090 8.844 ( -0.576 -1.247 -3.104) 3.394 9.063 ( 0.649 2.877 1.323) 3.232 9.246 ( -2.906 -0.929 -6.783) 7.437 9.714 ( -3.283 -9.411 0.995) 10.016 9.832 ( 0.418 -8.027 -3.600) 8.807 9.898 ( -1.401 -0.638 6.735) 6.909 10.077 ( -5.700 -1.439 0.909) 5.948 10.197 ( -1.927 -1.171 3.979) 4.574 10.314 ( 0.079 -1.835 4.170) 4.557 10.499 ( 4.261 6.829 1.130) 8.129 10.754 ( 1.169 5.356 -6.618) 8.593 11.436 ( 0.071 -19.368 1.329) 19.413 11.573 ( 2.337 -19.223 -4.106) 19.795 11.748 ( -4.556 -14.537 2.881) 15.504 11.851 ( -2.067 -17.605 -1.582) 17.796 14.106 ( 3.291 0.483 -3.931) 5.150 14.142 ( 1.970 3.216 -4.961) 6.231 14.423 ( 2.919 -0.811 10.346) 10.780 14.799 ( -5.118 0.116 -5.678) 7.645 15.194 ( -1.597 -13.149 1.815) 13.370 15.365 ( -2.124 -15.899 -2.308) 16.206 15.526 ( -2.361 -16.531 3.063) 16.978 15.571 ( -1.528 -17.151 1.818) 17.315 ======================= Grid point 87 (33/72) ======================= q-point: ( 0.40 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 17.350 11.475 8.250) 22.377 1.366 ( 11.032 12.896 6.245) 18.083 1.550 ( -6.568 9.034 0.562) 11.184 1.621 ( -17.817 8.741 4.846) 20.429 1.880 ( 1.333 8.063 -10.716) 13.476 1.893 ( 1.546 14.861 -8.741) 17.310 2.020 ( -1.749 8.858 -11.194) 14.382 2.066 ( -3.737 16.105 -5.163) 17.320 2.230 ( 1.912 19.280 1.418) 19.426 2.259 ( -1.764 18.086 -0.075) 18.172 2.405 ( 6.709 10.730 6.027) 14.017 2.428 ( 1.647 7.158 -2.658) 7.811 2.493 ( 3.672 9.130 1.450) 9.947 2.606 ( 1.582 5.233 3.696) 6.599 2.673 ( 1.579 10.077 3.162) 10.679 2.698 ( -0.152 4.333 3.144) 5.356 2.866 ( 9.713 23.667 8.775) 27.046 2.909 ( 4.075 3.668 6.860) 8.782 2.968 ( 2.683 11.782 -3.566) 12.599 3.092 ( -6.073 9.295 -2.044) 11.290 3.224 ( -3.037 11.255 3.673) 12.222 3.255 ( -3.682 17.807 4.325) 18.690 3.354 ( -0.321 12.755 -0.899) 12.790 3.403 ( -5.777 8.223 -6.358) 11.892 3.512 ( -1.363 17.588 -2.049) 17.760 3.553 ( -4.930 21.125 2.091) 21.793 3.689 ( 6.653 19.406 -12.824) 24.193 3.778 ( -2.634 19.499 -9.567) 21.879 4.012 ( -0.943 -0.085 3.341) 3.472 4.080 ( -4.968 3.225 2.000) 6.251 4.189 ( -0.732 0.315 -3.185) 3.283 4.265 ( -9.500 -0.573 -5.769) 11.129 4.442 ( 2.950 2.386 5.665) 6.818 4.497 ( -2.397 1.913 2.735) 4.110 4.871 ( 3.887 3.631 5.722) 7.812 4.927 ( -2.666 2.787 4.653) 6.044 5.261 ( 6.210 -4.157 -3.638) 8.311 5.302 ( 1.017 -3.064 -3.500) 4.761 5.393 ( 3.299 -4.160 2.489) 5.863 5.487 ( -5.102 -6.013 -1.795) 8.087 6.406 ( 2.596 -2.505 2.558) 4.422 6.444 ( -0.936 -2.907 3.008) 4.286 6.665 ( 1.485 -0.331 -1.529) 2.157 6.702 ( 2.916 3.536 -2.876) 5.411 6.719 ( -3.105 6.996 -1.480) 7.796 6.759 ( -1.753 7.917 -1.733) 8.292 6.882 ( 4.448 -1.468 -3.278) 5.717 6.958 ( -3.254 -0.158 -5.128) 6.075 7.280 ( 0.996 11.707 0.134) 11.750 7.296 ( -0.341 11.805 -0.972) 11.850 7.437 ( -0.935 6.013 0.194) 6.088 7.447 ( -1.934 5.544 -0.163) 5.874 7.762 ( 8.821 4.685 2.431) 10.279 7.853 ( 5.207 9.902 1.415) 11.277 7.926 ( 8.423 3.506 3.582) 9.801 7.993 ( -0.562 0.682 -3.248) 3.367 8.160 ( -2.889 2.767 3.518) 5.327 8.201 ( -4.555 5.621 -0.398) 7.246 8.556 ( 0.864 -4.945 0.763) 5.077 8.601 ( -3.415 -0.898 -0.620) 3.585 8.722 ( -0.174 2.851 2.718) 3.943 8.765 ( -5.549 -0.443 -0.388) 5.580 9.131 ( 5.743 -0.506 2.345) 6.224 9.211 ( -1.884 -1.065 0.258) 2.180 9.675 ( 0.732 -3.197 -0.220) 3.287 9.768 ( -7.293 0.057 -2.266) 7.637 9.878 ( 1.267 -6.943 -2.773) 7.583 9.941 ( -5.561 -5.757 -4.686) 9.275 10.232 ( 3.508 -1.856 8.437) 9.324 10.293 ( -2.450 -2.040 7.652) 8.290 10.631 ( 8.164 7.524 -1.784) 11.245 10.745 ( -3.056 7.333 -4.669) 9.215 11.462 ( 2.928 -19.134 1.393) 19.407 11.546 ( -5.077 -17.806 -1.080) 18.547 11.724 ( 2.615 -19.428 0.288) 19.605 11.792 ( -3.823 -19.070 -1.838) 19.536 14.167 ( 2.363 1.797 -3.197) 4.363 14.178 ( 1.177 2.985 -3.408) 4.681 14.512 ( 6.617 -0.327 8.275) 10.600 14.662 ( -8.574 0.592 3.437) 9.256 15.200 ( 2.496 -14.182 -1.528) 14.481 15.280 ( -5.458 -15.139 -1.893) 16.203 15.517 ( 0.812 -15.107 -0.282) 15.131 15.540 ( -1.502 -15.571 -0.109) 15.644 ======================= Grid point 90 (34/72) ======================= q-point: ( 0.00 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 0.000 16.841 4.221) 17.362 1.457 ( 0.000 17.083 0.349) 17.087 1.817 ( 0.000 12.622 -3.421) 13.078 1.911 ( 0.000 14.210 -10.601) 17.729 2.068 ( 0.000 1.582 6.058) 6.262 2.121 ( 0.000 0.445 -3.990) 4.015 2.218 ( 0.000 3.435 -5.166) 6.204 2.231 ( 0.000 2.781 0.097) 2.783 2.348 ( 0.000 6.424 -5.350) 8.360 2.415 ( 0.000 15.864 -5.678) 16.850 2.547 ( 0.000 13.657 0.365) 13.662 2.594 ( 0.000 10.448 4.834) 11.512 2.725 ( 0.000 15.533 0.121) 15.534 2.841 ( 0.000 15.382 2.208) 15.540 2.858 ( 0.000 11.279 5.981) 12.767 2.905 ( 0.000 10.229 -4.320) 11.104 3.047 ( 0.000 5.537 3.567) 6.587 3.134 ( 0.000 12.768 6.946) 14.535 3.151 ( 0.000 8.122 7.746) 11.224 3.350 ( 0.000 26.844 4.859) 27.280 3.491 ( 0.000 2.971 -1.217) 3.210 3.514 ( 0.000 20.923 0.400) 20.927 3.571 ( 0.000 -2.067 -9.394) 9.619 3.773 ( 0.000 12.012 8.012) 14.439 3.812 ( 0.000 9.973 -1.370) 10.067 4.024 ( 0.000 19.968 -3.998) 20.365 4.048 ( 0.000 13.193 5.258) 14.202 4.110 ( 0.000 15.776 -4.197) 16.324 4.209 ( 0.000 15.777 -2.703) 16.007 4.369 ( 0.000 -3.605 1.522) 3.913 4.377 ( 0.000 4.001 -5.510) 6.810 4.504 ( 0.000 10.912 -4.927) 11.973 4.514 ( 0.000 7.083 4.693) 8.497 4.707 ( 0.000 15.627 0.495) 15.635 4.860 ( 0.000 -0.785 -4.772) 4.836 4.940 ( 0.000 14.164 -2.537) 14.390 5.200 ( 0.000 6.484 3.035) 7.159 5.253 ( 0.000 -5.016 4.203) 6.544 5.253 ( 0.000 2.447 0.299) 2.465 5.402 ( 0.000 -2.428 -3.246) 4.054 6.292 ( 0.000 -1.017 4.278) 4.397 6.356 ( 0.000 -1.584 3.924) 4.231 6.501 ( 0.000 -3.667 -4.743) 5.995 6.597 ( 0.000 -2.525 -2.426) 3.502 6.848 ( 0.000 -0.091 -0.989) 0.993 6.884 ( 0.000 -0.859 -4.356) 4.440 6.960 ( 0.000 2.094 -0.246) 2.109 6.962 ( 0.000 1.028 -0.506) 1.145 7.354 ( 0.000 0.605 6.577) 6.605 7.510 ( 0.000 9.208 -5.327) 10.638 7.511 ( 0.000 2.229 3.678) 4.300 7.549 ( 0.000 -0.658 0.561) 0.865 7.646 ( 0.000 4.246 -3.263) 5.355 7.742 ( 0.000 4.395 4.193) 6.074 7.866 ( 0.000 -1.188 -4.853) 4.996 7.944 ( 0.000 0.481 -6.115) 6.134 8.228 ( 0.000 2.284 6.070) 6.485 8.465 ( 0.000 -0.812 6.208) 6.261 8.491 ( 0.000 8.473 -4.560) 9.622 8.732 ( 0.000 0.442 -4.681) 4.702 8.834 ( 0.000 -0.129 3.103) 3.106 8.849 ( 0.000 12.204 1.526) 12.299 9.167 ( 0.000 5.009 1.128) 5.134 9.206 ( 0.000 -5.398 -2.218) 5.836 9.566 ( 0.000 -6.278 -0.207) 6.281 9.722 ( 0.000 -1.592 -4.476) 4.751 9.880 ( 0.000 -2.760 8.966) 9.381 10.079 ( 0.000 0.484 6.682) 6.700 10.235 ( 0.000 -5.919 7.912) 9.881 10.336 ( 0.000 5.213 1.099) 5.328 10.509 ( 0.000 -3.923 -2.349) 4.573 10.637 ( 0.000 -16.052 -13.820) 21.181 11.112 ( 0.000 -11.700 -1.441) 11.789 11.169 ( 0.000 -15.702 2.172) 15.851 11.456 ( 0.000 -24.047 -0.842) 24.062 11.511 ( 0.000 -18.573 -0.681) 18.586 14.054 ( 0.000 -1.394 -2.439) 2.809 14.173 ( 0.000 2.626 -6.146) 6.683 14.365 ( 0.000 -2.323 11.096) 11.337 14.786 ( 0.000 -5.355 -8.461) 10.014 14.967 ( 0.000 -13.318 2.484) 13.548 15.062 ( 0.000 -14.933 -0.306) 14.936 15.190 ( 0.000 -19.442 3.377) 19.733 15.242 ( 0.000 -16.126 0.448) 16.132 ======================= Grid point 91 (35/72) ======================= q-point: ( 0.20 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 2.315 17.765 4.174) 18.395 1.493 ( 4.199 14.712 -0.041) 15.300 1.788 ( -0.701 12.774 -2.770) 13.090 1.956 ( 2.157 9.569 -7.597) 12.407 2.065 ( -6.078 5.864 -6.730) 10.800 2.111 ( -1.308 2.160 -4.090) 4.807 2.172 ( -0.598 3.639 4.141) 5.545 2.298 ( 4.117 10.398 -1.185) 11.246 2.389 ( 8.069 1.826 -0.400) 8.283 2.451 ( 1.323 8.511 -3.095) 9.152 2.502 ( -1.843 11.675 -0.157) 11.821 2.626 ( 3.778 11.354 1.775) 12.097 2.703 ( -2.211 18.792 2.441) 19.078 2.806 ( -1.661 15.147 2.171) 15.392 2.887 ( 0.498 10.472 2.269) 10.727 2.899 ( -7.684 11.707 1.651) 14.101 2.950 ( -0.826 5.418 7.529) 9.312 3.031 ( 0.092 5.815 -3.017) 6.552 3.299 ( -3.590 9.499 -4.969) 11.305 3.375 ( 0.265 22.934 7.039) 23.992 3.423 ( 4.721 8.551 3.481) 10.369 3.539 ( -1.086 -0.051 -7.832) 7.907 3.625 ( 6.048 19.505 3.749) 20.762 3.727 ( -4.697 12.654 8.057) 15.719 3.861 ( 4.372 8.385 -0.921) 9.501 3.956 ( -5.708 17.628 -0.247) 18.531 4.026 ( -1.302 12.667 -0.242) 12.736 4.111 ( -0.726 14.951 -2.976) 15.261 4.184 ( -6.696 11.524 3.915) 13.891 4.270 ( -3.698 6.837 -2.583) 8.191 4.363 ( -1.672 7.675 -5.103) 9.367 4.428 ( -6.242 5.413 -2.509) 8.634 4.558 ( 3.710 14.443 -1.000) 14.946 4.720 ( -1.526 16.894 -6.605) 18.204 4.905 ( 6.287 6.140 2.685) 9.189 5.005 ( 3.930 5.395 -1.338) 6.808 5.153 ( -1.672 5.145 4.851) 7.266 5.251 ( 1.164 -1.258 2.635) 3.143 5.285 ( 0.199 -0.979 -0.892) 1.340 5.405 ( -0.308 -4.051 -3.428) 5.316 6.320 ( 2.561 -0.775 5.060) 5.724 6.375 ( 1.539 -2.469 4.084) 5.014 6.562 ( 4.800 -3.355 -3.838) 7.002 6.632 ( 3.653 -1.506 -3.672) 5.394 6.824 ( 0.627 0.128 0.372) 0.740 6.857 ( -5.537 0.423 2.262) 5.996 6.899 ( -0.327 3.058 -3.953) 5.008 7.011 ( 0.257 0.443 -4.302) 4.332 7.405 ( 2.202 0.193 0.691) 2.316 7.487 ( -1.239 4.235 -4.249) 6.126 7.510 ( 0.223 0.901 3.685) 3.800 7.522 ( -1.477 4.167 -1.060) 4.547 7.718 ( 8.107 1.779 2.362) 8.630 7.753 ( 1.926 4.478 4.330) 6.520 7.933 ( 4.643 -1.474 -4.384) 6.554 8.029 ( 7.641 3.342 -5.495) 9.987 8.204 ( -1.904 4.681 6.134) 7.947 8.416 ( -4.015 4.104 0.597) 5.772 8.487 ( -0.746 2.774 0.651) 2.946 8.654 ( -6.216 -2.308 -2.461) 7.073 8.813 ( -3.799 -1.364 2.741) 4.879 8.866 ( 0.204 9.069 0.759) 9.103 9.131 ( -2.131 4.478 1.436) 5.163 9.191 ( -0.898 -3.543 -1.776) 4.063 9.563 ( 0.461 -4.781 0.394) 4.819 9.745 ( 1.903 -0.964 -6.545) 6.884 9.894 ( 0.395 -1.039 5.063) 5.184 10.066 ( -4.525 0.608 2.702) 5.305 10.226 ( -2.683 0.154 6.686) 7.206 10.262 ( -1.906 -0.825 6.705) 7.019 10.546 ( 5.523 -5.000 -1.754) 7.654 10.712 ( 5.908 -11.807 -10.686) 16.986 11.087 ( -2.154 -13.167 -0.401) 13.348 11.194 ( 1.749 -16.784 -1.049) 16.907 11.384 ( -7.344 -22.845 1.186) 24.026 11.462 ( -4.412 -21.533 -1.361) 22.023 14.095 ( 3.937 -1.414 -2.852) 5.063 14.193 ( 1.651 2.083 -5.795) 6.376 14.397 ( 3.425 -1.773 10.428) 11.118 14.757 ( -3.239 -4.502 -5.491) 7.804 14.926 ( -2.920 -13.575 3.046) 14.216 15.050 ( -2.656 -15.861 0.500) 16.089 15.188 ( 0.639 -17.370 0.584) 17.391 15.237 ( -0.377 -15.840 -0.212) 15.846 ======================= Grid point 92 (36/72) ======================= q-point: ( 0.40 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 9.603 13.999 4.111) 17.467 1.598 ( 5.245 10.650 -0.060) 11.872 1.755 ( -3.973 11.202 0.034) 11.886 1.809 ( -14.063 10.236 3.130) 17.673 2.028 ( 3.604 7.519 -8.634) 12.003 2.114 ( -4.502 7.151 -7.422) 11.247 2.162 ( 7.647 8.053 -7.901) 13.629 2.337 ( -7.443 10.068 -8.148) 14.939 2.492 ( 7.433 3.576 6.356) 10.413 2.530 ( 4.802 10.467 4.999) 12.554 2.570 ( 5.935 7.205 4.345) 10.296 2.638 ( -3.270 10.310 5.921) 12.331 2.716 ( 2.400 11.333 0.131) 11.585 2.773 ( -2.551 14.476 1.907) 14.822 2.790 ( -1.277 7.796 0.041) 7.900 2.836 ( -4.659 11.079 1.107) 12.069 2.969 ( 5.090 7.700 1.946) 9.434 3.122 ( -4.177 1.562 -4.659) 6.449 3.139 ( 2.188 7.055 -5.761) 9.368 3.308 ( -8.724 4.548 -5.089) 11.076 3.486 ( 4.476 16.848 5.579) 18.303 3.598 ( -6.411 15.221 5.696) 17.471 3.643 ( 6.793 11.468 3.086) 13.681 3.724 ( 1.968 21.510 4.806) 22.128 3.867 ( -1.410 16.191 -0.548) 16.262 3.941 ( 0.590 7.796 1.521) 7.965 3.983 ( -4.072 16.713 5.136) 17.952 4.008 ( -4.196 4.601 2.999) 6.912 4.129 ( 3.560 11.158 -4.352) 12.494 4.252 ( -7.907 4.284 -4.084) 9.877 4.287 ( 1.691 17.290 -4.882) 18.046 4.338 ( -2.915 15.536 -5.991) 16.905 4.632 ( 3.711 17.102 -2.178) 17.635 4.688 ( -2.103 17.998 -4.825) 18.752 5.002 ( 3.373 9.261 4.031) 10.649 5.038 ( -0.420 8.083 3.876) 8.974 5.186 ( 4.070 -2.030 0.421) 4.568 5.255 ( -2.622 -1.636 -1.424) 3.403 5.300 ( 3.499 -3.912 0.430) 5.266 5.372 ( -3.246 -4.678 -2.367) 6.167 6.370 ( 2.256 -1.048 5.458) 5.998 6.393 ( -0.039 -2.474 4.932) 5.517 6.630 ( 3.499 -1.283 -1.418) 3.988 6.714 ( -2.837 0.683 2.548) 3.874 6.758 ( 4.023 -2.975 -6.249) 8.006 6.873 ( -2.945 1.228 -1.603) 3.571 6.914 ( 3.407 4.183 -3.075) 6.210 6.964 ( -2.331 1.529 -3.992) 4.869 7.437 ( 1.644 3.297 0.038) 3.685 7.479 ( -1.436 6.327 -1.752) 6.721 7.485 ( -0.276 0.647 -1.013) 1.233 7.505 ( -1.083 1.279 -1.172) 2.045 7.817 ( 4.580 -1.545 3.922) 6.225 7.872 ( 1.923 -6.687 4.329) 8.195 8.024 ( 7.840 4.459 0.221) 9.022 8.149 ( -1.853 11.788 0.329) 11.938 8.200 ( 6.897 3.074 0.355) 7.560 8.343 ( -4.797 7.377 -3.606) 9.510 8.470 ( 0.158 -2.690 1.835) 3.260 8.537 ( -5.825 -4.285 -0.906) 7.288 8.731 ( -1.419 -1.925 2.918) 3.773 8.799 ( -6.255 3.127 0.231) 6.997 9.145 ( 2.740 2.335 1.659) 3.964 9.181 ( -0.720 -1.153 0.144) 1.367 9.623 ( 6.881 -0.951 0.645) 6.976 9.778 ( -1.338 1.706 -5.708) 6.106 9.847 ( -5.571 2.202 -1.091) 6.089 9.889 ( -6.690 -0.364 -4.055) 7.832 10.230 ( 1.969 1.039 10.068) 10.311 10.256 ( -0.538 -2.003 9.501) 9.725 10.711 ( 10.209 -2.132 -2.457) 10.715 10.807 ( 2.106 -2.983 -6.769) 7.691 11.049 ( -0.459 -21.334 -0.078) 21.339 11.145 ( -8.680 -21.274 -1.665) 23.037 11.296 ( 1.678 -23.265 1.336) 23.363 11.368 ( -4.981 -23.127 -1.728) 23.720 14.175 ( 3.677 -0.885 -3.674) 5.273 14.213 ( -0.172 0.559 -4.708) 4.744 14.497 ( 7.150 -1.204 8.112) 10.880 14.649 ( -7.957 -2.072 2.975) 8.744 14.908 ( 1.520 -15.117 0.298) 15.197 14.971 ( -4.566 -15.998 0.266) 16.639 15.211 ( 1.312 -15.348 -1.526) 15.480 15.229 ( -0.613 -15.226 -1.328) 15.296 ======================= Grid point 95 (37/72) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 0.000 13.010 1.198) 13.065 1.738 ( 0.000 11.831 -2.378) 12.068 2.043 ( 0.000 9.339 1.505) 9.459 2.100 ( 0.000 2.039 3.057) 3.674 2.123 ( 0.000 0.200 -3.404) 3.410 2.177 ( 0.000 10.755 -6.862) 12.757 2.248 ( 0.000 1.566 -4.995) 5.234 2.256 ( 0.000 1.701 -1.598) 2.334 2.532 ( 0.000 10.916 -3.556) 11.481 2.656 ( 0.000 6.296 3.854) 7.382 2.703 ( 0.000 5.579 4.241) 7.008 2.740 ( 0.000 8.394 0.680) 8.421 2.985 ( 0.000 12.514 -1.949) 12.665 3.056 ( 0.000 3.615 7.558) 8.378 3.104 ( 0.000 3.543 0.603) 3.594 3.142 ( 0.000 12.847 -4.209) 13.519 3.153 ( 0.000 14.006 5.285) 14.970 3.299 ( 0.000 10.150 1.826) 10.313 3.334 ( 0.000 5.182 7.875) 9.428 3.534 ( 0.000 -0.248 -7.568) 7.572 3.538 ( 0.000 3.970 -3.412) 5.235 3.610 ( 0.000 6.967 -5.363) 8.792 3.854 ( 0.000 1.167 7.791) 7.878 3.888 ( 0.000 2.014 6.161) 6.482 4.030 ( 0.000 -0.406 6.995) 7.007 4.181 ( 0.000 23.334 1.246) 23.367 4.216 ( 0.000 -4.540 -1.367) 4.742 4.346 ( 0.000 10.526 -7.249) 12.780 4.355 ( 0.000 3.161 0.822) 3.266 4.624 ( 0.000 14.132 -0.902) 14.160 4.625 ( 0.000 8.013 -9.541) 12.460 4.671 ( 0.000 18.219 -6.429) 19.320 4.717 ( 0.000 16.955 1.332) 17.007 4.862 ( 0.000 2.038 2.021) 2.870 5.085 ( 0.000 8.112 -6.062) 10.126 5.169 ( 0.000 4.905 -4.672) 6.773 5.243 ( 0.000 14.606 7.711) 16.517 5.378 ( 0.000 14.319 0.875) 14.346 5.430 ( 0.000 16.173 5.105) 16.959 5.497 ( 0.000 12.268 0.623) 12.284 6.318 ( 0.000 3.016 2.785) 4.105 6.353 ( 0.000 1.739 3.835) 4.211 6.457 ( 0.000 -0.652 -3.813) 3.868 6.551 ( 0.000 -1.474 -1.251) 1.934 6.817 ( 0.000 -2.593 -1.252) 2.879 6.826 ( 0.000 -4.558 -2.910) 5.408 6.970 ( 0.000 -0.272 1.911) 1.931 6.976 ( 0.000 -0.134 1.757) 1.762 7.307 ( 0.000 -4.168 8.202) 9.201 7.488 ( 0.000 -1.529 2.367) 2.818 7.529 ( 0.000 -2.704 -0.654) 2.782 7.634 ( 0.000 0.078 -6.959) 6.959 7.670 ( 0.000 -0.237 -5.315) 5.321 7.801 ( 0.000 -9.117 -9.888) 13.450 7.803 ( 0.000 2.098 2.496) 3.260 7.867 ( 0.000 3.399 -1.007) 3.545 8.372 ( 0.000 5.008 4.157) 6.508 8.490 ( 0.000 2.390 4.747) 5.315 8.656 ( 0.000 7.511 -6.743) 10.094 8.754 ( 0.000 1.409 -5.098) 5.289 8.841 ( 0.000 2.387 12.534) 12.759 9.010 ( 0.000 4.288 1.496) 4.541 9.104 ( 0.000 -4.840 2.755) 5.569 9.265 ( 0.000 4.314 -2.094) 4.795 9.532 ( 0.000 2.190 1.921) 2.913 9.683 ( 0.000 -5.771 -2.742) 6.389 9.783 ( 0.000 -4.566 1.173) 4.714 10.022 ( 0.000 -14.380 5.649) 15.450 10.125 ( 0.000 -4.994 9.722) 10.929 10.239 ( 0.000 -13.499 -14.577) 19.867 10.344 ( 0.000 -8.720 0.710) 8.749 10.457 ( 0.000 5.796 0.560) 5.823 10.865 ( 0.000 -20.543 11.453) 23.521 10.975 ( 0.000 -9.097 -6.740) 11.322 11.012 ( 0.000 -17.232 -7.612) 18.838 11.127 ( 0.000 -16.601 -1.217) 16.645 14.018 ( 0.000 -2.272 -1.383) 2.660 14.220 ( 0.000 1.657 -8.540) 8.699 14.316 ( 0.000 -2.369 10.610) 10.871 14.630 ( 0.000 -10.424 -4.172) 11.228 14.715 ( 0.000 -12.327 0.819) 12.354 14.802 ( 0.000 -13.373 -2.159) 13.546 14.881 ( 0.000 -9.389 5.384) 10.823 15.001 ( 0.000 -8.248 -0.437) 8.259 ======================= Grid point 96 (38/72) ======================= q-point: ( 0.20 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 2.782 12.952 0.887) 13.277 1.746 ( 1.158 11.336 -2.658) 11.701 2.012 ( -2.572 8.910 0.742) 9.303 2.083 ( -0.181 3.052 -0.675) 3.131 2.131 ( -1.586 1.892 -0.594) 2.539 2.196 ( 0.597 6.255 -7.346) 9.667 2.251 ( 1.772 4.941 -1.317) 5.412 2.374 ( 8.763 -0.759 -1.982) 9.017 2.502 ( -0.348 9.468 2.936) 9.919 2.625 ( 0.945 8.600 0.712) 8.681 2.680 ( 0.028 7.952 -6.298) 10.144 2.785 ( -2.960 5.272 10.274) 11.921 2.955 ( -5.035 6.775 7.686) 11.416 3.012 ( -0.921 8.796 -0.435) 8.854 3.077 ( 1.072 5.255 -3.838) 6.595 3.106 ( -0.951 11.378 0.149) 11.419 3.156 ( -2.612 13.915 -0.033) 14.158 3.253 ( -2.254 14.694 1.006) 14.900 3.427 ( -6.262 3.801 -4.244) 8.466 3.476 ( -0.237 3.039 -2.787) 4.130 3.532 ( 6.237 1.146 1.267) 6.467 3.640 ( 1.305 6.082 1.479) 6.394 3.853 ( -2.158 2.736 7.285) 8.076 3.896 ( 1.977 0.813 3.682) 4.257 3.992 ( -2.932 -4.179 5.693) 7.646 4.090 ( -6.232 3.864 1.698) 7.527 4.246 ( -0.065 12.897 -1.937) 13.042 4.300 ( -1.599 11.291 0.192) 11.405 4.405 ( 2.459 11.375 -3.629) 12.190 4.591 ( -2.809 15.178 -1.412) 15.500 4.609 ( 0.006 11.591 -8.830) 14.571 4.671 ( 0.434 18.947 -6.933) 20.181 4.808 ( 6.239 11.701 0.655) 13.277 4.925 ( 5.847 -0.402 2.363) 6.319 5.091 ( 0.345 8.094 -6.483) 10.376 5.129 ( -3.063 4.563 -1.470) 5.689 5.264 ( 1.616 14.827 4.794) 15.666 5.374 ( -0.598 14.582 0.956) 14.626 5.431 ( 0.051 16.675 4.466) 17.263 5.484 ( -1.344 12.706 0.589) 12.790 6.327 ( 0.767 0.012 3.298) 3.386 6.353 ( 0.465 1.508 4.887) 5.135 6.523 ( 5.579 -0.741 -4.215) 7.032 6.600 ( 4.208 -1.232 -2.441) 5.019 6.813 ( 1.474 -0.424 1.329) 2.030 6.856 ( -2.211 -0.212 2.427) 3.290 6.912 ( 2.091 -1.603 -2.638) 3.729 7.011 ( -0.225 -0.309 -2.906) 2.931 7.389 ( 3.834 -1.687 5.037) 6.551 7.422 ( -0.577 -4.535 3.716) 5.891 7.511 ( -1.269 -2.754 -0.329) 3.051 7.605 ( -2.692 1.536 -6.766) 7.442 7.679 ( 0.846 -3.631 -3.352) 5.014 7.746 ( -1.638 -6.146 0.658) 6.394 7.933 ( 6.884 1.714 -1.455) 7.242 8.004 ( 13.124 0.807 -5.226) 14.149 8.361 ( -1.808 2.362 2.193) 3.695 8.413 ( -6.846 -1.637 5.051) 8.664 8.627 ( -7.054 1.832 -2.574) 7.729 8.637 ( -4.293 7.495 -5.983) 10.507 8.818 ( -4.194 3.234 10.616) 11.864 8.982 ( -3.298 3.603 1.896) 5.240 9.137 ( 2.533 -1.814 0.861) 3.232 9.234 ( -2.267 4.877 -1.739) 5.652 9.546 ( 2.202 2.451 2.544) 4.163 9.748 ( 5.773 -2.154 -4.446) 7.598 9.823 ( 3.646 -4.634 0.385) 5.909 10.072 ( 4.719 -13.741 5.334) 15.477 10.111 ( -5.904 0.678 -0.974) 6.023 10.203 ( -0.751 -12.524 5.239) 13.596 10.376 ( 5.043 -11.817 -4.209) 13.520 10.445 ( -0.729 -0.601 -0.036) 0.946 10.826 ( -4.571 -22.363 7.762) 24.110 10.929 ( -5.470 -16.108 -4.640) 17.633 10.991 ( -2.015 -12.758 -6.664) 14.534 11.073 ( -4.152 -12.603 -1.580) 13.363 14.056 ( 3.722 -2.560 -2.184) 5.018 14.214 ( -0.268 -0.396 -6.788) 6.805 14.368 ( 4.633 -0.587 7.833) 9.120 14.604 ( -2.103 -10.594 -3.600) 11.385 14.677 ( -2.666 -13.492 2.789) 14.033 14.793 ( -3.780 -9.486 2.842) 10.600 14.900 ( 3.275 -10.718 -0.161) 11.208 15.000 ( -0.111 -8.180 -0.821) 8.222 ======================= Grid point 97 (39/72) ======================= q-point: ( 0.40 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 3.689 11.437 0.416) 12.024 1.786 ( 2.074 8.857 -2.313) 9.386 1.953 ( -2.809 8.832 -0.043) 9.268 1.987 ( -7.307 7.327 0.182) 10.349 2.152 ( 3.951 4.717 -1.598) 6.357 2.227 ( -2.900 4.498 -1.476) 5.552 2.294 ( 8.347 5.879 -4.894) 11.322 2.454 ( -3.885 0.886 -2.605) 4.761 2.594 ( 2.597 8.730 -0.007) 9.108 2.657 ( 7.663 4.546 -0.605) 8.931 2.686 ( -3.001 3.634 5.652) 7.360 2.744 ( 4.076 6.890 4.258) 9.067 2.863 ( -3.766 6.211 1.429) 7.403 2.978 ( -5.121 8.558 3.646) 10.619 3.032 ( -2.652 5.993 -0.521) 6.575 3.077 ( -2.401 12.212 5.196) 13.487 3.193 ( 5.365 11.055 -9.163) 15.328 3.251 ( 2.570 14.437 -0.336) 14.668 3.296 ( -5.252 8.692 -5.662) 11.628 3.379 ( -7.023 5.870 -5.533) 10.696 3.668 ( 2.846 4.572 4.048) 6.737 3.729 ( 10.692 -0.275 6.639) 12.588 3.756 ( -6.134 3.927 5.754) 9.282 3.923 ( -7.324 -0.990 1.644) 7.571 3.958 ( -0.368 -1.256 4.614) 4.796 3.970 ( -0.288 -1.393 3.493) 3.771 4.253 ( 1.261 10.737 -0.410) 10.818 4.279 ( -1.005 15.254 0.809) 15.309 4.450 ( 2.592 15.959 -3.576) 16.559 4.515 ( -4.269 18.119 -3.905) 19.020 4.643 ( 2.204 14.871 -6.612) 16.423 4.671 ( -0.660 19.299 -6.423) 20.350 4.920 ( 5.559 7.870 -0.605) 9.655 5.005 ( -1.535 2.074 0.466) 2.622 5.074 ( 1.851 4.708 -3.345) 6.065 5.112 ( -0.405 -0.827 -0.826) 1.237 5.299 ( 2.211 16.905 3.114) 17.331 5.346 ( -2.361 16.042 2.062) 16.345 5.435 ( 0.530 16.769 2.422) 16.951 5.455 ( -1.478 14.633 1.054) 14.746 6.345 ( 0.998 -2.025 4.894) 5.389 6.358 ( -0.229 -0.631 5.248) 5.291 6.625 ( 4.722 0.134 -3.092) 5.646 6.686 ( 1.886 -3.424 -4.425) 5.904 6.763 ( 0.545 4.435 2.930) 5.343 6.873 ( -4.381 0.698 -0.302) 4.446 6.971 ( 2.524 1.264 -2.980) 4.105 6.986 ( 1.279 -0.047 -3.153) 3.402 7.431 ( 4.315 -2.079 0.794) 4.855 7.474 ( 0.372 -2.781 -0.259) 2.817 7.501 ( 0.747 -1.389 1.036) 1.887 7.548 ( -3.549 0.790 -2.540) 4.435 7.698 ( 1.114 -8.061 0.753) 8.173 7.719 ( -1.227 -7.931 1.879) 8.242 8.089 ( 9.065 1.383 -0.133) 9.171 8.229 ( 0.596 -0.008 7.212) 7.237 8.258 ( 1.844 -3.443 -6.987) 8.005 8.359 ( -0.313 -3.662 -0.731) 3.747 8.468 ( -6.265 0.405 -2.700) 6.834 8.541 ( -7.214 5.180 -6.775) 11.171 8.779 ( 1.964 8.135 9.364) 12.558 8.875 ( -6.929 6.077 4.588) 10.295 9.179 ( 1.766 0.581 -0.771) 2.013 9.204 ( -1.119 3.016 -1.349) 3.488 9.649 ( 9.234 2.984 2.364) 9.988 9.834 ( -0.501 3.105 -5.014) 5.919 9.878 ( 0.370 -2.399 -1.508) 2.858 9.905 ( -8.756 2.370 -1.128) 9.141 10.169 ( 4.546 -8.614 6.392) 11.650 10.223 ( -0.499 -5.401 7.665) 9.390 10.492 ( 7.741 -16.150 -1.320) 17.958 10.525 ( 9.940 -16.993 -0.745) 19.701 10.687 ( -9.815 -21.830 -0.522) 23.940 10.743 ( -12.514 -20.894 0.664) 24.364 10.979 ( 0.893 -9.289 -4.043) 10.170 11.013 ( -2.456 -10.237 -3.277) 11.026 14.139 ( 4.433 -2.655 -4.335) 6.745 14.200 ( -1.737 -1.815 -6.218) 6.706 14.467 ( 5.512 -1.990 5.159) 7.807 14.558 ( -3.505 -8.761 -0.321) 9.442 14.644 ( 0.180 -11.702 4.357) 12.488 14.697 ( -4.972 -9.695 4.848) 11.925 14.962 ( 2.576 -9.607 -2.188) 10.184 14.993 ( -0.840 -8.618 -1.700) 8.825 ======================= Grid point 100 (40/72) ======================= q-point: ( 0.00 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 0.000 9.841 -0.200) 9.843 1.916 ( 0.000 6.675 -1.268) 6.794 2.121 ( 0.000 -0.317 -2.964) 2.981 2.132 ( 0.000 1.356 -2.513) 2.856 2.172 ( 0.000 4.547 2.003) 4.969 2.237 ( 0.000 0.188 -1.434) 1.447 2.304 ( 0.000 3.230 -0.587) 3.283 2.364 ( 0.000 3.986 -3.746) 5.470 2.733 ( 0.000 9.217 -2.919) 9.668 2.743 ( 0.000 5.360 12.101) 13.235 2.827 ( 0.000 7.093 6.173) 9.403 2.898 ( 0.000 5.644 -5.290) 7.735 3.099 ( 0.000 2.257 7.920) 8.235 3.147 ( 0.000 3.710 -6.287) 7.300 3.196 ( 0.000 5.871 3.524) 6.848 3.264 ( 0.000 1.253 -4.727) 4.891 3.335 ( 0.000 1.778 4.591) 4.923 3.401 ( 0.000 6.734 3.699) 7.683 3.496 ( 0.000 2.407 -4.998) 5.548 3.542 ( 0.000 4.481 -2.853) 5.312 3.678 ( 0.000 9.464 -4.116) 10.320 3.699 ( 0.000 2.929 -3.082) 4.251 3.862 ( 0.000 1.548 6.517) 6.698 3.958 ( 0.000 5.578 4.603) 7.232 3.971 ( 0.000 -0.783 4.810) 4.874 4.092 ( 0.000 -6.923 -0.117) 6.924 4.348 ( 0.000 1.195 -5.281) 5.414 4.375 ( 0.000 -4.546 -9.181) 10.245 4.504 ( 0.000 -0.301 3.186) 3.200 4.638 ( 0.000 -5.881 -1.603) 6.096 4.832 ( 0.000 12.186 2.518) 12.444 4.938 ( 0.000 3.231 -0.161) 3.235 5.035 ( 0.000 15.828 -2.420) 16.012 5.085 ( 0.000 13.926 -3.708) 14.411 5.207 ( 0.000 12.108 3.363) 12.566 5.265 ( 0.000 10.265 0.926) 10.307 5.635 ( 0.000 18.319 0.811) 18.337 5.704 ( 0.000 16.033 -1.699) 16.123 5.753 ( 0.000 15.034 1.126) 15.076 5.778 ( 0.000 13.729 0.535) 13.739 6.368 ( 0.000 2.870 1.898) 3.441 6.443 ( 0.000 6.047 2.953) 6.730 6.474 ( 0.000 2.140 -3.040) 3.718 6.560 ( 0.000 2.417 -0.363) 2.444 6.736 ( 0.000 -4.004 -2.280) 4.608 6.767 ( 0.000 -2.058 -2.141) 2.970 6.947 ( 0.000 -2.364 5.334) 5.835 6.964 ( 0.000 -1.263 4.340) 4.520 7.254 ( 0.000 -0.406 3.075) 3.102 7.404 ( 0.000 -5.655 1.368) 5.818 7.489 ( 0.000 -9.750 -4.759) 10.850 7.534 ( 0.000 2.957 1.557) 3.342 7.599 ( 0.000 -6.237 -8.564) 10.595 7.792 ( 0.000 4.717 -9.490) 10.598 7.847 ( 0.000 3.179 3.191) 4.504 7.973 ( 0.000 6.626 -3.593) 7.538 8.350 ( 0.000 -6.393 6.655) 9.228 8.477 ( 0.000 -3.711 7.209) 8.108 8.722 ( 0.000 -1.692 -6.673) 6.884 8.805 ( 0.000 4.087 -8.529) 9.458 8.970 ( 0.000 9.645 12.587) 15.857 9.024 ( 0.000 -3.184 3.116) 4.455 9.034 ( 0.000 -2.929 4.504) 5.372 9.251 ( 0.000 -8.295 -7.855) 11.424 9.507 ( 0.000 -8.738 -0.582) 8.757 9.604 ( 0.000 3.629 3.435) 4.997 9.638 ( 0.000 -12.436 0.609) 12.451 9.750 ( 0.000 -1.138 -1.371) 1.782 10.009 ( 0.000 -6.444 8.472) 10.644 10.079 ( 0.000 -13.037 1.708) 13.148 10.271 ( 0.000 0.188 -1.174) 1.189 10.446 ( 0.000 -7.205 3.953) 8.218 10.567 ( 0.000 -4.569 -7.598) 8.866 10.605 ( 0.000 -21.042 -2.892) 21.240 10.766 ( 0.000 -8.722 2.207) 8.997 10.982 ( 0.000 -5.140 -4.477) 6.816 13.971 ( 0.000 -2.371 -1.401) 2.754 14.203 ( 0.000 -4.375 -8.896) 9.914 14.293 ( 0.000 0.386 9.487) 9.495 14.435 ( 0.000 -7.752 -2.567) 8.166 14.507 ( 0.000 -8.686 -2.716) 9.101 14.591 ( 0.000 -7.429 -3.352) 8.150 14.785 ( 0.000 -2.011 7.605) 7.866 14.903 ( 0.000 -2.766 0.746) 2.865 ======================= Grid point 101 (41/72) ======================= q-point: ( 0.20 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.911 ( 1.771 9.102 -0.915) 9.318 1.923 ( 0.706 6.797 -1.410) 6.978 2.107 ( -1.153 0.210 -3.311) 3.513 2.119 ( -1.311 2.657 -1.747) 3.440 2.182 ( 1.105 3.586 3.463) 5.106 2.280 ( 3.574 1.640 0.617) 3.981 2.349 ( -1.266 4.068 -4.966) 6.543 2.360 ( 4.844 -0.285 -1.465) 5.069 2.673 ( -1.400 7.236 7.824) 10.749 2.759 ( 1.363 6.789 -2.286) 7.292 2.826 ( -0.936 6.221 7.273) 9.616 2.911 ( -3.787 7.531 -3.620) 9.174 3.078 ( 1.970 6.524 4.151) 7.979 3.125 ( -2.274 3.789 -3.852) 5.862 3.162 ( -0.825 2.910 2.872) 4.171 3.274 ( -0.720 4.357 1.857) 4.791 3.312 ( -6.274 1.316 -1.665) 6.623 3.447 ( 5.645 3.834 0.809) 6.872 3.485 ( -0.654 3.573 -3.928) 5.350 3.562 ( 2.536 6.664 -0.985) 7.198 3.633 ( -2.992 7.787 -1.108) 8.415 3.734 ( 1.709 4.000 -2.544) 5.039 3.870 ( 1.269 1.060 4.844) 5.118 3.924 ( -4.175 0.931 3.923) 5.805 3.964 ( 0.169 4.769 3.964) 6.204 4.032 ( -5.037 -4.652 0.894) 6.915 4.330 ( -0.458 0.348 -5.585) 5.614 4.402 ( 1.518 -2.267 -9.076) 9.477 4.574 ( 5.356 -2.936 2.612) 6.643 4.676 ( 3.233 -6.573 -0.961) 7.388 4.746 ( -4.955 8.254 3.713) 10.318 4.906 ( -5.180 4.918 -3.809) 8.095 5.062 ( 4.404 14.060 0.630) 14.747 5.153 ( 2.385 17.694 -1.866) 17.952 5.194 ( 0.512 9.935 2.210) 10.191 5.269 ( 0.063 12.165 -0.495) 12.175 5.653 ( 1.696 18.453 1.061) 18.561 5.716 ( 1.000 16.976 -1.137) 17.043 5.766 ( 0.904 15.521 0.872) 15.572 5.776 ( -0.020 14.547 0.777) 14.568 6.336 ( -1.867 1.665 2.856) 3.796 6.400 ( -2.841 2.261 2.111) 4.200 6.534 ( 4.384 1.845 -3.022) 5.636 6.594 ( 2.607 0.448 -1.915) 3.266 6.810 ( 6.875 -0.239 -0.367) 6.889 6.841 ( 6.803 -2.092 -1.556) 7.285 6.898 ( -2.213 2.159 3.894) 4.972 6.991 ( 0.296 -2.019 1.569) 2.574 7.304 ( 4.495 -3.228 3.850) 6.742 7.414 ( -1.196 -5.251 0.017) 5.386 7.433 ( -1.221 1.331 4.393) 4.750 7.540 ( -0.320 -4.697 -5.875) 7.529 7.585 ( -1.015 -7.262 -4.422) 8.562 7.689 ( -5.804 1.492 -5.134) 7.891 7.976 ( 7.410 2.260 -1.643) 7.919 8.063 ( 8.503 4.603 -4.943) 10.859 8.267 ( -7.050 -8.383 5.998) 12.488 8.343 ( -11.176 -5.381 5.436) 13.543 8.685 ( -5.231 2.898 -3.661) 7.012 8.756 ( -4.335 4.738 -8.446) 10.610 8.953 ( -0.831 7.737 10.008) 12.678 9.041 ( 1.793 2.728 3.199) 4.570 9.109 ( 4.242 -0.946 3.015) 5.289 9.251 ( 0.161 -6.936 -6.364) 9.415 9.551 ( 3.707 -10.091 1.635) 10.874 9.615 ( 2.271 2.221 3.804) 4.956 9.661 ( 4.073 -17.913 -1.421) 18.425 9.838 ( 6.654 1.904 -3.544) 7.776 9.943 ( -3.371 -16.655 10.091) 19.763 10.141 ( 2.365 -3.906 0.105) 4.567 10.225 ( -3.420 -0.839 1.086) 3.685 10.429 ( -2.490 -9.019 2.504) 9.686 10.476 ( -7.783 -10.214 -4.373) 13.566 10.571 ( -4.827 -9.409 0.356) 10.581 10.757 ( 0.212 -11.562 -1.470) 11.657 10.946 ( -3.616 -5.914 -4.910) 8.494 14.001 ( 3.132 -2.796 -2.256) 4.766 14.171 ( -1.342 -3.832 -6.281) 7.479 14.380 ( 5.623 0.542 5.335) 7.770 14.403 ( -3.170 -8.713 -2.205) 9.531 14.440 ( -3.089 -9.017 -0.492) 9.545 14.649 ( 2.006 -5.275 -1.570) 5.857 14.783 ( 0.795 -2.649 5.613) 6.257 14.900 ( -0.462 -3.027 0.484) 3.100 ======================= Grid point 102 (42/72) ======================= q-point: ( 0.40 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.936 ( 0.829 6.387 -2.066) 6.764 1.940 ( 0.600 7.202 -1.610) 7.404 2.086 ( -0.768 3.375 -1.518) 3.780 2.091 ( -1.286 4.818 -0.600) 5.023 2.218 ( 2.785 2.402 2.683) 4.552 2.279 ( -3.140 1.661 -0.041) 3.553 2.389 ( 4.949 2.853 -2.597) 6.275 2.434 ( 1.613 -1.953 -1.521) 2.954 2.703 ( -0.789 1.771 5.115) 5.470 2.724 ( -4.917 5.061 2.085) 7.358 2.814 ( 8.074 9.246 0.868) 12.306 2.939 ( 5.522 9.017 -1.516) 10.682 3.018 ( -8.427 9.891 -2.357) 13.206 3.078 ( -8.370 4.958 2.066) 9.946 3.134 ( 2.933 3.848 1.922) 5.206 3.201 ( -3.193 1.703 6.126) 7.115 3.343 ( 5.654 2.304 -4.322) 7.480 3.428 ( -2.981 5.468 -2.806) 6.831 3.519 ( 0.498 9.957 -6.075) 11.675 3.548 ( -3.193 9.143 -1.133) 9.750 3.691 ( 7.737 1.000 3.908) 8.726 3.772 ( 3.278 4.261 1.873) 5.693 3.819 ( -5.466 2.592 1.551) 6.245 3.874 ( -4.812 -0.609 3.925) 6.240 3.960 ( -0.004 -0.217 0.993) 1.016 3.968 ( -0.237 2.992 3.360) 4.506 4.351 ( 2.665 1.071 -6.265) 6.892 4.403 ( -1.778 0.065 -8.906) 9.082 4.648 ( 2.063 -2.853 3.077) 4.676 4.672 ( -1.421 1.161 3.838) 4.254 4.755 ( 3.167 -5.203 -0.932) 6.162 4.814 ( -3.796 1.508 -2.538) 4.809 5.123 ( 1.841 13.937 1.448) 14.133 5.145 ( -0.968 15.375 2.034) 15.539 5.242 ( 2.254 13.729 -2.550) 14.145 5.265 ( -0.484 14.476 -2.295) 14.665 5.691 ( 2.069 18.426 1.646) 18.615 5.722 ( -0.858 18.213 1.091) 18.266 5.773 ( 0.674 15.883 0.070) 15.897 5.784 ( 0.024 16.567 0.163) 16.568 6.324 ( 0.633 0.240 3.494) 3.559 6.352 ( -2.153 0.201 3.197) 3.860 6.612 ( 3.132 -1.470 -3.946) 5.248 6.633 ( 0.911 -2.320 -3.452) 4.257 6.887 ( 1.367 7.495 2.172) 7.922 6.916 ( 1.416 2.650 0.267) 3.016 6.960 ( 3.961 -0.993 -0.545) 4.120 6.979 ( -0.183 0.056 -0.937) 0.957 7.373 ( 2.708 -3.932 3.905) 6.169 7.405 ( 1.176 -2.065 3.235) 4.014 7.456 ( 1.774 -3.597 0.364) 4.027 7.518 ( -2.710 -3.282 -1.777) 4.612 7.575 ( 0.834 -4.876 -2.374) 5.487 7.607 ( -2.622 -2.870 -2.664) 4.713 8.031 ( -0.516 -8.891 1.092) 8.973 8.112 ( -9.251 -7.683 0.273) 12.029 8.226 ( 5.144 -0.180 0.544) 5.175 8.253 ( 4.819 -3.982 -4.267) 7.569 8.568 ( -3.513 8.315 -2.362) 9.330 8.641 ( -7.667 5.916 -7.046) 11.976 8.973 ( 2.555 9.448 7.784) 12.505 9.028 ( -2.721 8.643 6.011) 10.873 9.175 ( 3.304 -1.726 -2.170) 4.313 9.232 ( -2.399 -1.524 -4.103) 4.991 9.657 ( 6.823 -12.539 3.632) 14.730 9.708 ( 5.601 -10.231 3.480) 12.172 9.748 ( 3.111 -13.536 -0.003) 13.888 9.837 ( -4.412 -12.242 3.045) 13.365 10.006 ( 5.834 -3.044 -0.037) 6.581 10.085 ( -4.140 0.601 0.167) 4.186 10.230 ( 1.175 -8.256 -0.577) 8.359 10.286 ( -7.560 -12.401 -3.116) 14.854 10.408 ( -1.045 -4.688 4.319) 6.459 10.451 ( -5.929 -5.710 5.417) 9.854 10.790 ( 3.040 -10.673 -4.742) 12.068 10.864 ( -4.548 -8.047 -5.308) 10.659 14.080 ( 4.701 -3.139 -4.410) 7.170 14.149 ( -2.028 -3.030 -6.533) 7.482 14.345 ( -1.707 -10.633 -1.224) 10.839 14.359 ( -2.601 -9.317 -1.485) 9.786 14.523 ( 6.321 0.420 6.819) 9.308 14.622 ( -3.950 -0.115 5.337) 6.641 14.831 ( 3.224 -4.686 -0.015) 5.688 14.880 ( -1.828 -3.882 -0.272) 4.300 ======================= Grid point 105 (43/72) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.011 ( 0.000 3.528 0.017) 3.528 2.046 ( 0.000 5.463 -1.939) 5.797 2.112 ( 0.000 -0.252 -2.153) 2.168 2.144 ( 0.000 0.114 -3.842) 3.844 2.247 ( 0.000 1.219 -0.067) 1.220 2.258 ( 0.000 3.964 1.167) 4.132 2.337 ( 0.000 0.076 0.005) 0.077 2.381 ( 0.000 -1.221 -0.437) 1.297 2.855 ( 0.000 5.287 7.457) 9.141 2.883 ( 0.000 5.946 0.261) 5.952 2.928 ( 0.000 2.517 4.087) 4.800 2.955 ( 0.000 0.900 0.395) 0.983 3.171 ( 0.000 4.478 4.345) 6.239 3.192 ( 0.000 1.128 -2.656) 2.885 3.250 ( 0.000 0.062 -2.727) 2.728 3.251 ( 0.000 -1.843 -3.434) 3.897 3.374 ( 0.000 3.436 0.319) 3.451 3.420 ( 0.000 -3.929 -2.399) 4.604 3.510 ( 0.000 3.141 4.038) 5.116 3.612 ( 0.000 -0.660 -1.548) 1.683 3.799 ( 0.000 6.355 0.134) 6.356 3.863 ( 0.000 8.333 -4.951) 9.693 3.899 ( 0.000 3.482 1.793) 3.916 3.978 ( 0.000 -4.026 -0.608) 4.071 4.014 ( 0.000 2.846 0.174) 2.851 4.083 ( 0.000 5.512 0.922) 5.589 4.256 ( 0.000 -5.834 -1.813) 6.109 4.348 ( 0.000 -1.116 -3.339) 3.520 4.435 ( 0.000 -4.170 1.901) 4.583 4.497 ( 0.000 -6.938 -0.154) 6.939 4.916 ( 0.000 -0.868 1.163) 1.451 4.925 ( 0.000 -1.994 0.857) 2.171 5.318 ( 0.000 9.822 -0.109) 9.823 5.319 ( 0.000 10.836 -0.929) 10.875 5.443 ( 0.000 10.259 2.455) 10.549 5.497 ( 0.000 9.362 -0.436) 9.372 5.900 ( 0.000 8.986 -0.081) 8.987 5.936 ( 0.000 7.357 -1.565) 7.521 5.970 ( 0.000 7.175 -2.598) 7.631 5.977 ( 0.000 6.598 -2.424) 7.029 6.443 ( 0.000 4.519 3.190) 5.532 6.522 ( 0.000 2.039 -0.552) 2.113 6.549 ( 0.000 4.763 1.987) 5.161 6.627 ( 0.000 3.810 -0.268) 3.819 6.687 ( 0.000 -1.397 -1.636) 2.151 6.740 ( 0.000 -1.331 -2.789) 3.090 6.877 ( 0.000 -3.997 5.966) 7.181 6.915 ( 0.000 -3.603 3.058) 4.726 7.266 ( 0.000 0.684 -0.303) 0.748 7.337 ( 0.000 -5.036 -4.221) 6.571 7.356 ( 0.000 1.352 -0.162) 1.362 7.497 ( 0.000 -4.633 -7.571) 8.876 7.621 ( 0.000 6.115 3.712) 7.153 7.857 ( 0.000 -0.068 -6.652) 6.652 7.947 ( 0.000 7.114 4.123) 8.222 8.118 ( 0.000 7.260 -4.052) 8.314 8.221 ( 0.000 -2.854 7.859) 8.361 8.391 ( 0.000 -3.390 9.407) 10.000 8.606 ( 0.000 -11.114 -8.613) 14.061 8.771 ( 0.000 -15.598 -4.378) 16.201 8.898 ( 0.000 2.441 -3.586) 4.338 8.984 ( 0.000 -1.057 -0.546) 1.190 9.141 ( 0.000 6.170 4.493) 7.633 9.145 ( 0.000 -1.611 -1.016) 1.905 9.363 ( 0.000 -6.408 9.129) 11.153 9.471 ( 0.000 -9.054 12.631) 15.541 9.683 ( 0.000 3.361 1.507) 3.684 9.722 ( 0.000 -0.968 -0.259) 1.002 9.838 ( 0.000 -5.565 -1.374) 5.733 9.914 ( 0.000 -3.609 -4.446) 5.726 10.212 ( 0.000 -7.848 -0.424) 7.859 10.368 ( 0.000 -9.094 -6.292) 11.058 10.380 ( 0.000 0.651 2.319) 2.408 10.438 ( 0.000 -1.656 -0.765) 1.824 10.703 ( 0.000 0.089 3.208) 3.209 10.864 ( 0.000 -6.703 -3.195) 7.426 13.941 ( 0.000 -0.310 -2.317) 2.338 14.074 ( 0.000 -7.032 -4.666) 8.439 14.329 ( 0.000 2.845 6.864) 7.431 14.346 ( 0.000 -2.322 -6.800) 7.186 14.384 ( 0.000 -3.940 -5.048) 6.404 14.487 ( 0.000 -4.214 -0.565) 4.252 14.783 ( 0.000 1.419 7.227) 7.365 14.863 ( 0.000 -1.856 2.384) 3.021 ======================= Grid point 106 (44/72) ======================= q-point: ( 0.20 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 0.662 3.491 -0.108) 3.555 2.060 ( 0.743 5.717 -1.836) 6.050 2.099 ( -0.627 -0.798 -1.873) 2.130 2.149 ( 0.334 0.540 -3.396) 3.455 2.254 ( -0.164 3.484 1.544) 3.815 2.292 ( 3.689 0.574 0.671) 3.793 2.353 ( 1.220 -0.726 -0.734) 1.598 2.378 ( -0.026 -0.879 -2.033) 2.215 2.801 ( -2.527 6.567 7.161) 10.039 2.890 ( -0.178 5.460 0.031) 5.463 2.913 ( -1.414 3.142 5.317) 6.336 3.019 ( 2.925 1.431 -0.694) 3.330 3.126 ( -4.653 -0.899 -0.451) 4.760 3.161 ( 2.025 -0.999 3.985) 4.581 3.245 ( 2.502 3.813 -1.808) 4.906 3.280 ( -2.775 3.099 0.416) 4.180 3.374 ( -3.938 2.558 -2.845) 5.490 3.441 ( 6.756 -0.197 -3.723) 7.717 3.519 ( -0.065 -0.418 3.037) 3.066 3.659 ( 4.361 0.713 -1.683) 4.728 3.770 ( -2.488 6.305 -0.727) 6.817 3.846 ( -1.770 6.647 -4.156) 8.037 3.921 ( 2.326 3.402 1.334) 4.331 3.942 ( -3.559 -1.295 -0.835) 3.878 3.984 ( -2.651 2.630 0.486) 3.765 4.093 ( 0.241 6.130 1.558) 6.329 4.261 ( 0.869 -5.728 -2.200) 6.197 4.359 ( 0.611 -2.874 -3.692) 4.719 4.475 ( 3.782 -4.079 2.012) 5.915 4.524 ( 2.988 -6.801 0.032) 7.428 4.826 ( -6.434 1.008 2.353) 6.924 4.888 ( -4.932 -3.138 -0.034) 5.846 5.337 ( 2.955 11.202 0.795) 11.613 5.397 ( 4.824 8.787 -1.379) 10.119 5.434 ( -0.460 10.787 2.281) 11.035 5.504 ( 0.526 8.883 -1.049) 8.960 5.922 ( 2.073 9.330 0.047) 9.558 5.962 ( 2.288 7.762 -1.299) 8.196 5.986 ( 0.937 7.328 -1.748) 7.591 5.995 ( 2.002 7.204 -2.278) 7.816 6.398 ( -3.080 4.464 2.612) 6.020 6.447 ( -4.912 3.257 0.236) 5.899 6.554 ( 0.591 -1.067 0.497) 1.317 6.603 ( -2.152 -0.648 -0.900) 2.421 6.807 ( 9.532 0.551 -0.108) 9.549 6.824 ( 6.959 1.007 -0.706) 7.067 6.932 ( 4.471 -1.886 3.165) 5.793 6.953 ( 4.297 0.208 2.132) 4.802 7.281 ( 1.606 -0.634 0.051) 1.727 7.329 ( 1.105 -0.402 -0.903) 1.483 7.413 ( 3.518 -4.355 -3.176) 6.436 7.473 ( -1.903 -3.626 -4.459) 6.054 7.545 ( -6.264 4.378 2.152) 7.939 7.721 ( -9.323 0.995 -3.312) 9.944 7.960 ( -5.718 -3.444 6.250) 9.144 8.153 ( -3.854 -4.604 3.239) 6.822 8.200 ( 3.779 7.977 -3.864) 9.636 8.265 ( -5.054 3.468 2.365) 6.570 8.692 ( 4.417 -4.851 -5.968) 8.869 8.824 ( 0.853 -6.078 -11.418) 12.963 8.888 ( 2.565 -6.276 3.100) 7.455 8.996 ( 1.803 -4.455 -2.002) 5.206 9.133 ( 0.637 1.281 1.108) 1.809 9.173 ( 1.364 4.720 4.921) 6.954 9.390 ( 1.909 -9.995 5.780) 11.703 9.463 ( -0.318 -6.302 10.606) 12.341 9.562 ( -9.601 -5.279 6.258) 12.618 9.694 ( -2.571 -4.451 2.110) 5.556 9.890 ( 6.435 2.439 -2.781) 7.423 10.001 ( 4.686 -6.042 -5.011) 9.142 10.201 ( 0.489 -3.463 1.284) 3.725 10.320 ( -4.063 1.678 0.038) 4.396 10.400 ( -0.948 0.083 -0.840) 1.269 10.450 ( 2.273 -8.285 -3.540) 9.292 10.613 ( -8.175 -1.597 3.815) 9.161 10.809 ( -5.464 -7.854 -3.906) 10.334 13.963 ( 2.474 -0.704 -2.956) 3.918 14.072 ( 0.373 -5.710 -5.216) 7.743 14.272 ( -4.542 -3.311 -1.039) 5.716 14.307 ( -5.302 -4.556 -3.314) 7.736 14.435 ( 6.944 3.260 2.255) 7.996 14.574 ( 6.146 -3.280 -1.940) 7.232 14.771 ( -1.279 1.106 6.958) 7.160 14.854 ( -1.093 -2.161 2.143) 3.234 ======================= Grid point 107 (45/72) ======================= q-point: ( 0.40 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( 0.980 3.817 -1.105) 4.093 2.051 ( -0.973 4.338 -1.791) 4.793 2.115 ( 1.660 0.117 -0.771) 1.834 2.143 ( -1.066 0.352 -1.469) 1.849 2.266 ( 1.690 3.065 0.717) 3.572 2.309 ( -2.143 1.592 0.014) 2.670 2.386 ( 2.354 -2.160 -1.617) 3.581 2.398 ( 1.067 -2.210 -2.324) 3.380 2.779 ( 0.336 5.815 6.363) 8.626 2.824 ( -4.295 5.268 3.743) 7.760 2.965 ( 5.309 4.811 1.827) 7.394 3.030 ( -1.533 -1.092 2.119) 2.834 3.078 ( 0.603 -1.037 4.730) 4.880 3.160 ( -5.189 3.577 0.216) 6.307 3.260 ( 1.160 1.634 -4.094) 4.558 3.281 ( -0.830 7.574 -2.472) 8.010 3.348 ( 4.932 4.747 2.402) 7.255 3.452 ( -4.254 -0.183 1.156) 4.412 3.603 ( 6.642 -0.761 -3.531) 7.561 3.694 ( -2.589 2.372 -4.715) 5.879 3.770 ( 3.279 5.424 -1.213) 6.453 3.812 ( -1.188 0.944 -1.254) 1.968 3.863 ( -2.628 2.358 -2.424) 4.283 3.905 ( -4.307 2.478 -1.906) 5.322 4.002 ( 4.031 4.986 3.681) 7.393 4.070 ( -2.729 6.383 3.162) 7.628 4.298 ( 2.906 -6.362 -3.415) 7.783 4.349 ( -1.898 -5.838 -4.091) 7.377 4.557 ( 4.565 -1.935 1.896) 5.308 4.598 ( 2.911 -3.473 -0.643) 4.577 4.720 ( -3.071 -1.296 3.770) 5.032 4.776 ( -6.140 -3.787 0.810) 7.259 5.389 ( 2.092 11.378 1.716) 11.695 5.415 ( -0.859 11.567 2.136) 11.794 5.480 ( 2.813 8.246 -2.243) 8.997 5.508 ( -0.340 8.385 -2.121) 8.656 5.963 ( 1.917 9.641 0.422) 9.839 5.987 ( -0.361 9.091 0.078) 9.098 6.013 ( 1.826 7.806 -1.264) 8.116 6.026 ( 0.657 7.654 -1.666) 7.860 6.361 ( -0.512 3.643 1.684) 4.046 6.379 ( -2.261 2.985 1.080) 3.898 6.563 ( 0.441 -4.126 -1.020) 4.273 6.575 ( -0.880 -4.084 -0.959) 4.286 6.946 ( 4.942 2.447 0.157) 5.517 6.951 ( 3.925 2.333 0.374) 4.581 7.024 ( 4.442 2.663 0.052) 5.179 7.039 ( 2.807 4.984 0.106) 5.721 7.321 ( 2.541 -1.096 1.873) 3.342 7.377 ( 0.529 -2.849 1.219) 3.143 7.402 ( -0.957 0.343 1.459) 1.778 7.461 ( -1.741 -1.579 1.840) 2.985 7.498 ( 3.293 -3.247 -3.858) 6.022 7.572 ( -5.383 -0.832 -1.745) 5.720 7.812 ( -4.322 -11.021 4.315) 12.600 7.926 ( -13.557 -11.229 2.011) 17.718 8.294 ( 3.612 8.365 -6.086) 10.957 8.300 ( 2.765 8.901 -4.086) 10.177 8.730 ( 0.941 5.273 -4.705) 7.129 8.773 ( -3.422 5.692 -6.623) 9.379 8.983 ( 4.582 -11.423 -2.203) 12.503 9.035 ( -0.007 -11.253 -3.347) 11.741 9.175 ( 3.625 -0.270 2.525) 4.426 9.197 ( 1.027 5.983 3.335) 6.927 9.379 ( -1.746 -8.959 6.443) 11.172 9.417 ( -4.813 -12.459 8.807) 15.998 9.506 ( 4.337 -9.980 7.348) 13.130 9.609 ( -5.941 -10.903 3.649) 12.941 10.040 ( 7.915 3.542 -0.614) 8.693 10.094 ( 6.340 1.874 -3.180) 7.336 10.204 ( -4.356 4.258 0.714) 6.133 10.246 ( -1.167 1.395 -0.456) 1.875 10.354 ( -3.079 1.441 1.438) 3.691 10.390 ( -7.260 -2.831 4.423) 8.960 10.569 ( 4.688 -11.531 -3.832) 13.024 10.684 ( -6.964 -10.087 -4.868) 13.189 14.034 ( 4.782 -1.171 -4.071) 6.389 14.094 ( 0.793 -2.767 -5.741) 6.422 14.180 ( -3.713 -5.564 -1.918) 6.958 14.209 ( -4.681 -5.666 -2.893) 7.898 14.572 ( 6.742 3.703 4.400) 8.861 14.653 ( -0.138 2.305 2.372) 3.310 14.757 ( 1.544 -2.987 3.105) 4.577 14.816 ( -3.060 -3.131 1.364) 4.586 ======================= Grid point 110 (46/72) ======================= q-point: ( 0.00 -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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 0.000 -1.889 -0.779) 2.043 2.064 ( 0.000 1.889 -0.779) 2.043 2.136 ( 0.000 -1.194 -3.429) 3.631 2.136 ( 0.000 1.194 -3.429) 3.631 2.287 ( 0.000 -1.993 0.757) 2.132 2.287 ( 0.000 1.993 0.757) 2.132 2.343 ( 0.000 -2.063 0.232) 2.076 2.343 ( 0.000 2.063 0.232) 2.076 2.929 ( 0.000 -1.839 3.720) 4.150 2.929 ( 0.000 1.839 3.720) 4.150 2.952 ( 0.000 -1.069 3.006) 3.190 2.952 ( 0.000 1.069 3.006) 3.190 3.211 ( 0.000 -1.039 -2.782) 2.970 3.211 ( 0.000 1.040 -2.782) 2.970 3.230 ( 0.000 -1.268 -2.410) 2.723 3.230 ( 0.000 1.268 -2.410) 2.723 3.412 ( 0.000 -0.938 1.731) 1.969 3.412 ( 0.000 0.938 1.731) 1.969 3.556 ( 0.000 -3.342 0.756) 3.426 3.556 ( 0.000 3.342 0.756) 3.426 3.893 ( 0.000 -3.197 0.725) 3.278 3.893 ( 0.000 3.197 0.725) 3.278 3.992 ( 0.000 -0.373 -4.118) 4.134 3.992 ( 0.000 0.373 -4.118) 4.134 4.042 ( 0.000 -4.295 -2.909) 5.188 4.042 ( 0.000 4.295 -2.909) 5.188 4.287 ( 0.000 -5.571 3.107) 6.379 4.287 ( 0.000 5.571 3.107) 6.379 4.403 ( 0.000 -2.041 -0.404) 2.080 4.403 ( 0.000 2.041 -0.404) 2.080 4.900 ( 0.000 -0.136 0.830) 0.841 4.900 ( 0.000 0.136 0.830) 0.841 5.419 ( 0.000 -0.236 0.794) 0.828 5.419 ( 0.000 0.236 0.794) 0.828 5.572 ( 0.000 -1.910 -0.177) 1.918 5.572 ( 0.000 1.910 -0.177) 1.918 5.995 ( 0.000 -0.985 -1.397) 1.710 5.995 ( 0.000 0.985 -1.397) 1.710 6.039 ( 0.000 -0.122 -3.449) 3.452 6.039 ( 0.000 0.122 -3.449) 3.452 6.521 ( 0.000 -2.659 3.086) 4.073 6.521 ( 0.000 2.659 3.086) 4.074 6.632 ( 0.000 -3.503 0.166) 3.507 6.632 ( 0.000 3.503 0.166) 3.507 6.700 ( 0.000 -2.533 -2.210) 3.362 6.700 ( 0.000 2.533 -2.210) 3.362 6.852 ( 0.000 -1.928 3.421) 3.927 6.852 ( 0.000 1.928 3.421) 3.927 7.285 ( 0.000 -1.257 -2.158) 2.497 7.285 ( 0.000 1.257 -2.158) 2.497 7.413 ( 0.000 -3.876 -4.320) 5.804 7.413 ( 0.000 3.876 -4.320) 5.804 7.763 ( 0.000 -7.670 2.352) 8.022 7.763 ( 0.000 7.670 2.352) 8.022 8.100 ( 0.000 -7.291 3.463) 8.072 8.100 ( 0.000 7.291 3.463) 8.072 8.345 ( 0.000 -12.398 -4.785) 13.289 8.345 ( 0.000 12.398 -4.785) 13.289 8.485 ( 0.000 -12.807 4.594) 13.606 8.485 ( 0.000 12.807 4.594) 13.606 8.962 ( 0.000 -2.227 -4.058) 4.629 8.962 ( 0.000 2.227 -4.058) 4.629 9.146 ( 0.000 -2.734 -2.457) 3.676 9.146 ( 0.000 2.734 -2.457) 3.676 9.336 ( 0.000 -3.856 14.879) 15.371 9.336 ( 0.000 3.856 14.879) 15.371 9.719 ( 0.000 -0.261 -0.470) 0.538 9.719 ( 0.000 0.261 -0.471) 0.538 9.841 ( 0.000 -3.509 -4.228) 5.495 9.841 ( 0.000 3.510 -4.228) 5.495 10.187 ( 0.000 -5.890 -0.820) 5.946 10.187 ( 0.000 5.890 -0.820) 5.947 10.426 ( 0.000 -1.901 0.367) 1.936 10.426 ( 0.000 1.901 0.367) 1.936 10.747 ( 0.000 -4.621 -0.264) 4.628 10.747 ( 0.000 4.621 -0.264) 4.628 13.970 ( 0.000 -3.439 -3.275) 4.749 13.970 ( 0.000 3.439 -3.275) 4.749 14.330 ( 0.000 -0.673 -6.565) 6.599 14.330 ( 0.000 0.673 -6.565) 6.599 14.408 ( 0.000 -4.000 3.310) 5.192 14.408 ( 0.000 4.000 3.310) 5.192 14.823 ( 0.000 -2.271 4.635) 5.161 14.823 ( 0.000 2.271 4.635) 5.162 ======================= Grid point 112 (47/72) ======================= q-point: ( 0.20 -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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( 0.580 -2.016 -0.500) 2.156 2.069 ( 0.580 2.016 -0.500) 2.156 2.136 ( -0.143 -2.000 -2.839) 3.475 2.136 ( -0.143 2.000 -2.839) 3.475 2.305 ( 1.575 -0.916 -0.110) 1.825 2.305 ( 1.575 0.916 -0.110) 1.825 2.344 ( 0.128 -1.294 -0.219) 1.318 2.344 ( 0.128 1.294 -0.219) 1.318 2.917 ( -1.630 -3.836 4.809) 6.364 2.917 ( -1.630 3.836 4.809) 6.364 2.969 ( 1.594 -2.820 2.917) 4.359 2.969 ( 1.594 2.820 2.917) 4.359 3.127 ( -3.102 -1.091 0.797) 3.384 3.127 ( -3.102 1.091 0.797) 3.384 3.305 ( 2.038 -4.012 -4.808) 6.586 3.305 ( 2.038 4.012 -4.808) 6.586 3.419 ( 2.076 -5.300 1.379) 5.857 3.419 ( 2.076 5.300 1.379) 5.857 3.584 ( 2.032 -6.828 -1.260) 7.234 3.584 ( 2.032 6.828 -1.260) 7.234 3.865 ( -2.399 -2.953 0.539) 3.842 3.865 ( -2.399 2.953 0.539) 3.842 3.977 ( -2.104 -2.967 -4.681) 5.927 3.977 ( -2.104 2.967 -4.681) 5.927 4.060 ( 2.297 -7.255 -1.639) 7.784 4.060 ( 2.297 7.255 -1.639) 7.784 4.273 ( -1.793 -5.298 2.949) 6.323 4.273 ( -1.793 5.298 2.949) 6.323 4.446 ( 4.632 -1.076 0.144) 4.757 4.446 ( 4.632 1.076 0.144) 4.757 4.841 ( -5.594 -1.306 0.704) 5.787 4.841 ( -5.594 1.306 0.704) 5.787 5.464 ( 3.884 -1.827 0.658) 4.342 5.464 ( 3.884 1.827 0.658) 4.342 5.570 ( -0.175 -2.245 -0.104) 2.254 5.570 ( -0.175 2.245 -0.104) 2.254 6.023 ( 2.554 -1.118 -1.227) 3.046 6.023 ( 2.554 1.118 -1.227) 3.046 6.059 ( 1.756 -0.320 -3.051) 3.535 6.059 ( 1.756 0.320 -3.051) 3.535 6.490 ( -2.358 -4.225 2.178) 5.306 6.490 ( -2.358 4.225 2.178) 5.306 6.538 ( -5.002 -4.771 0.317) 6.920 6.538 ( -5.002 4.771 0.317) 6.920 6.839 ( 9.770 -1.627 -0.637) 9.925 6.839 ( 9.770 1.627 -0.637) 9.925 6.922 ( 6.355 -2.475 1.682) 7.025 6.922 ( 6.355 2.475 1.682) 7.025 7.306 ( 1.945 -3.394 -2.080) 4.430 7.306 ( 1.945 3.394 -2.080) 4.430 7.402 ( -0.642 -3.586 -3.222) 4.863 7.402 ( -0.642 3.586 -3.222) 4.863 7.659 ( -8.675 -6.368 1.988) 10.943 7.659 ( -8.675 6.368 1.988) 10.943 8.001 ( -11.362 -7.461 6.829) 15.212 8.001 ( -11.362 7.461 6.829) 15.212 8.395 ( 6.828 -6.018 -8.345) 12.348 8.395 ( 6.828 6.019 -8.345) 12.348 8.552 ( 4.158 -6.822 0.979) 8.049 8.552 ( 4.158 6.822 0.979) 8.049 8.961 ( 0.464 -3.197 -2.535) 4.106 8.961 ( 0.464 3.197 -2.535) 4.106 9.151 ( -0.132 -4.769 -2.352) 5.320 9.151 ( -0.132 4.770 -2.352) 5.320 9.336 ( 0.195 -3.956 13.898) 14.451 9.336 ( 0.195 3.956 13.898) 14.452 9.596 ( -9.022 -4.828 1.553) 10.350 9.596 ( -9.022 4.828 1.553) 10.350 9.937 ( 7.431 -2.301 -2.258) 8.101 9.937 ( 7.431 2.301 -2.258) 8.101 10.237 ( 4.377 -6.835 -2.065) 8.375 10.237 ( 4.377 6.835 -2.065) 8.375 10.401 ( -2.617 -2.294 1.144) 3.663 10.401 ( -2.617 2.294 1.144) 3.663 10.665 ( -8.038 -6.143 -0.885) 10.155 10.665 ( -8.038 6.143 -0.885) 10.155 13.984 ( 1.725 -2.898 -3.858) 5.124 13.984 ( 1.725 2.898 -3.858) 5.124 14.253 ( -5.564 -1.006 -3.235) 6.514 14.253 ( -5.564 1.007 -3.235) 6.514 14.505 ( 7.314 -3.774 0.709) 8.261 14.505 ( 7.314 3.774 0.709) 8.261 14.809 ( -1.597 -2.413 4.425) 5.287 14.809 ( -1.597 2.413 4.425) 5.287 ======================= Grid point 114 (48/72) ======================= q-point: ( 0.40 -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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 1.592 -1.704 -0.608) 2.410 2.089 ( 1.592 1.704 -0.608) 2.410 2.121 ( -1.504 -2.004 -1.488) 2.914 2.121 ( -1.504 2.004 -1.488) 2.914 2.334 ( 1.231 -3.195 -1.344) 3.678 2.334 ( 1.231 3.195 -1.344) 3.678 2.346 ( -0.086 -1.883 -1.056) 2.160 2.346 ( -0.086 1.883 -1.056) 2.160 2.901 ( 0.584 -4.084 5.610) 6.964 2.901 ( 0.584 4.084 5.610) 6.964 2.944 ( -3.397 -2.801 4.540) 6.324 2.944 ( -3.397 2.801 4.540) 6.324 3.164 ( 5.871 -6.568 1.284) 8.903 3.164 ( 5.871 6.569 1.284) 8.903 3.273 ( -4.551 -5.821 -1.092) 7.469 3.273 ( -4.551 5.821 -1.092) 7.469 3.504 ( 5.555 -8.169 -2.536) 10.200 3.504 ( 5.555 8.170 -2.536) 10.200 3.587 ( -2.438 -9.731 -3.238) 10.542 3.587 ( -2.438 9.731 -3.238) 10.542 3.846 ( 1.497 -1.651 -1.545) 2.712 3.846 ( 1.497 1.651 -1.545) 2.712 3.911 ( -4.357 -2.268 -4.273) 6.510 3.911 ( -4.357 2.268 -4.273) 6.510 4.128 ( 4.592 -6.680 0.618) 8.130 4.128 ( 4.592 6.680 0.618) 8.130 4.215 ( -4.150 -5.710 2.201) 7.394 4.215 ( -4.150 5.710 2.201) 7.394 4.566 ( 7.550 -1.252 0.682) 7.683 4.566 ( 7.550 1.252 0.682) 7.683 4.713 ( -7.611 -1.661 0.703) 7.822 4.713 ( -7.611 1.661 0.703) 7.822 5.531 ( 2.689 -2.725 0.279) 3.838 5.531 ( 2.689 2.725 0.279) 3.839 5.562 ( -0.810 -2.734 0.010) 2.851 5.562 ( -0.810 2.734 0.010) 2.852 6.070 ( 1.966 -1.420 -1.011) 2.628 6.070 ( 1.966 1.420 -1.011) 2.628 6.085 ( 0.493 -1.119 -1.691) 2.087 6.085 ( 0.493 1.119 -1.691) 2.087 6.458 ( -0.626 -5.513 0.843) 5.612 6.458 ( -0.626 5.513 0.843) 5.612 6.472 ( -2.031 -5.545 0.536) 5.929 6.472 ( -2.031 5.545 0.536) 5.930 7.010 ( 6.768 -3.503 -0.168) 7.622 7.010 ( 6.768 3.503 -0.168) 7.622 7.041 ( 4.177 -4.364 -1.078) 6.136 7.041 ( 4.177 4.364 -1.078) 6.136 7.342 ( 2.415 -3.362 0.345) 4.154 7.342 ( 2.415 3.362 0.345) 4.154 7.406 ( -1.289 -3.786 0.203) 4.004 7.406 ( -1.289 3.786 0.203) 4.005 7.539 ( 0.937 -5.156 0.999) 5.335 7.539 ( 0.937 5.156 0.999) 5.335 7.733 ( -15.120 -6.035 3.728) 16.701 7.733 ( -15.120 6.035 3.728) 16.702 8.532 ( 5.947 -4.132 -8.424) 11.109 8.532 ( 5.947 4.132 -8.424) 11.109 8.592 ( -0.357 -4.355 -4.947) 6.601 8.592 ( -0.357 4.355 -4.947) 6.601 9.006 ( 4.602 -6.130 0.420) 7.677 9.006 ( 4.602 6.130 0.420) 7.677 9.108 ( -4.776 -7.008 -0.303) 8.486 9.108 ( -4.776 7.008 -0.303) 8.486 9.359 ( 2.659 -4.744 9.900) 11.295 9.359 ( 2.659 4.744 9.900) 11.296 9.443 ( -6.415 -5.754 5.736) 10.352 9.443 ( -6.415 5.754 5.736) 10.352 10.105 ( 10.064 -2.239 0.659) 10.332 10.105 ( 10.065 2.239 0.658) 10.332 10.274 ( -5.232 -1.389 -0.187) 5.417 10.274 ( -5.232 1.389 -0.187) 5.417 10.370 ( 3.398 -5.539 -0.559) 6.522 10.370 ( 3.398 5.539 -0.559) 6.522 10.492 ( -8.703 -8.937 -2.666) 12.756 10.492 ( -8.703 8.937 -2.666) 12.756 14.042 ( 4.407 -1.936 -4.133) 6.344 14.042 ( 4.407 1.936 -4.133) 6.344 14.142 ( -5.935 -1.147 -3.440) 6.955 14.142 ( -5.935 1.148 -3.440) 6.955 14.646 ( 7.016 -3.315 1.971) 8.006 14.646 ( 7.016 3.315 1.971) 8.006 14.755 ( -4.345 -2.773 3.551) 6.260 14.755 ( -4.345 2.773 3.551) 6.260 ======================= Grid point 150 (49/72) ======================= 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.000 0.000 -21.539) 21.539 0.957 ( 0.000 0.000 21.539) 21.539 0.993 ( 0.000 0.000 -20.050) 20.050 0.993 ( 0.000 0.000 20.050) 20.050 1.581 ( 0.000 0.000 -3.662) 3.662 1.581 ( 0.000 0.000 3.662) 3.662 1.804 ( 0.000 0.000 -27.040) 27.040 1.804 ( 0.000 0.000 27.040) 27.040 1.903 ( 0.000 0.000 -3.776) 3.776 1.903 ( 0.000 0.000 3.776) 3.776 2.173 ( 0.000 0.000 -8.184) 8.184 2.173 ( 0.000 0.000 8.184) 8.184 2.173 ( 0.000 0.000 -10.791) 10.791 2.173 ( 0.000 0.000 10.791) 10.791 2.222 ( 0.000 0.000 -1.406) 1.406 2.222 ( 0.000 0.000 1.406) 1.406 2.353 ( 0.000 0.000 -15.646) 15.646 2.353 ( 0.000 0.000 15.646) 15.646 2.515 ( 0.000 0.000 -5.582) 5.582 2.515 ( 0.000 0.000 5.582) 5.582 2.989 ( 0.000 0.000 -4.491) 4.491 2.989 ( 0.000 0.000 4.491) 4.491 3.052 ( 0.000 0.000 -8.510) 8.510 3.052 ( 0.000 0.000 8.510) 8.510 3.416 ( 0.000 0.000 -20.229) 20.229 3.416 ( 0.000 0.000 20.229) 20.229 3.765 ( 0.000 0.000 -1.941) 1.941 3.765 ( 0.000 0.000 1.941) 1.941 4.131 ( 0.000 0.000 -8.348) 8.348 4.131 ( 0.000 0.000 8.348) 8.348 4.530 ( 0.000 0.000 -7.256) 7.256 4.530 ( 0.000 0.000 7.256) 7.256 4.726 ( 0.000 0.000 -2.007) 2.007 4.726 ( 0.000 0.000 2.007) 2.007 4.807 ( 0.000 0.000 -10.734) 10.734 4.807 ( 0.000 0.000 10.734) 10.734 5.118 ( 0.000 0.000 -0.504) 0.504 5.118 ( 0.000 0.000 0.504) 0.504 5.695 ( 0.000 0.000 -7.052) 7.052 5.695 ( 0.000 0.000 7.052) 7.052 6.242 ( 0.000 0.000 -6.017) 6.017 6.242 ( 0.000 0.000 6.017) 6.017 6.496 ( 0.000 0.000 -4.130) 4.130 6.496 ( 0.000 0.000 4.130) 4.130 6.659 ( 0.000 0.000 -7.852) 7.852 6.659 ( 0.000 0.000 7.852) 7.852 6.848 ( 0.000 0.000 -0.721) 0.721 6.848 ( 0.000 0.000 0.721) 0.721 6.893 ( 0.000 0.000 -0.881) 0.881 6.893 ( 0.000 0.000 0.881) 0.881 7.234 ( 0.000 0.000 -0.681) 0.681 7.234 ( 0.000 0.000 0.681) 0.681 7.343 ( 0.000 0.000 -9.822) 9.822 7.343 ( 0.000 0.000 9.822) 9.822 7.985 ( 0.000 0.000 -3.731) 3.731 7.985 ( 0.000 0.000 3.731) 3.731 8.320 ( 0.000 0.000 -10.448) 10.448 8.320 ( 0.000 0.000 10.448) 10.448 8.558 ( 0.000 0.000 -10.914) 10.914 8.558 ( 0.000 0.000 10.914) 10.914 8.780 ( 0.000 0.000 -2.227) 2.227 8.780 ( 0.000 0.000 2.227) 2.227 8.951 ( 0.000 0.000 -3.638) 3.638 8.951 ( 0.000 0.000 3.638) 3.638 10.071 ( 0.000 0.000 -6.818) 6.818 10.071 ( 0.000 0.000 6.818) 6.818 10.159 ( 0.000 0.000 -5.444) 5.444 10.159 ( 0.000 0.000 5.444) 5.444 10.356 ( 0.000 0.000 -0.367) 0.367 10.356 ( 0.000 0.000 0.367) 0.367 10.381 ( 0.000 0.000 -0.062) 0.062 10.381 ( 0.000 0.000 0.062) 0.062 11.910 ( 0.000 0.000 -2.363) 2.363 11.910 ( 0.000 0.000 2.363) 2.363 12.118 ( 0.000 0.000 -6.394) 6.394 12.118 ( 0.000 0.000 6.394) 6.394 13.919 ( 0.000 0.000 -4.545) 4.545 13.919 ( 0.000 0.000 4.545) 4.545 14.588 ( 0.000 0.000 -8.496) 8.496 14.588 ( 0.000 0.000 8.496) 8.496 15.617 ( 0.000 0.000 -6.732) 6.732 15.617 ( 0.000 0.000 6.732) 6.732 16.106 ( 0.000 0.000 -6.100) 6.100 16.106 ( 0.000 0.000 6.100) 6.100 ======================= Grid point 152 (50/72) ======================= q-point: ( 0.20 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 7.978 0.000 -17.249) 19.004 1.074 ( 7.978 0.000 17.249) 19.004 1.080 ( 12.102 0.000 -18.890) 22.434 1.080 ( 12.102 0.000 18.890) 22.434 1.558 ( -2.735 0.000 -2.549) 3.739 1.558 ( -2.735 0.000 2.549) 3.739 1.858 ( 2.578 0.000 -20.427) 20.589 1.858 ( 2.578 0.000 20.427) 20.589 1.872 ( -3.154 0.000 -3.423) 4.655 1.872 ( -3.154 0.000 3.423) 4.655 2.017 ( -7.735 0.000 -21.833) 23.163 2.017 ( -7.735 0.000 21.833) 23.163 2.119 ( -3.845 0.000 -6.428) 7.490 2.119 ( -3.845 0.000 6.428) 7.490 2.401 ( 13.491 0.000 -2.812) 13.781 2.401 ( 13.491 0.000 2.812) 13.781 2.480 ( 12.137 0.000 -14.329) 18.778 2.480 ( 12.137 0.000 14.329) 18.778 2.581 ( 5.365 0.000 -4.226) 6.830 2.581 ( 5.365 0.000 4.226) 6.830 2.974 ( -1.494 0.000 -4.054) 4.320 2.974 ( -1.494 0.000 4.054) 4.320 3.080 ( 2.501 0.000 -9.390) 9.718 3.080 ( 2.501 0.000 9.390) 9.718 3.360 ( -6.505 0.000 -16.829) 18.042 3.360 ( -6.505 0.000 16.829) 18.042 3.564 ( -18.019 0.000 -6.184) 19.051 3.564 ( -18.019 0.000 6.184) 19.051 4.140 ( -0.481 0.000 -4.538) 4.563 4.140 ( -0.481 0.000 4.538) 4.563 4.412 ( -12.775 0.000 -6.421) 14.298 4.412 ( -12.775 0.000 6.421) 14.298 4.596 ( -2.845 0.000 -4.165) 5.044 4.596 ( -2.845 0.000 4.165) 5.044 4.972 ( 7.174 0.000 -10.652) 12.842 4.972 ( 7.174 0.000 10.652) 12.842 5.172 ( 5.975 0.000 -4.705) 7.605 5.172 ( 5.975 0.000 4.705) 7.605 5.676 ( -1.819 0.000 -7.826) 8.035 5.676 ( -1.819 0.000 7.826) 8.035 6.244 ( 0.119 0.000 -5.122) 5.124 6.244 ( 0.119 0.000 5.122) 5.124 6.476 ( -1.759 0.000 -3.584) 3.993 6.476 ( -1.759 0.000 3.584) 3.993 6.743 ( 4.590 0.000 -5.288) 7.002 6.743 ( 4.590 0.000 5.288) 7.002 6.818 ( -2.604 0.000 -3.728) 4.547 6.818 ( -2.604 0.000 3.728) 4.547 6.878 ( 2.657 0.000 -0.635) 2.732 6.878 ( 2.657 0.000 0.635) 2.732 7.228 ( -0.620 0.000 -0.527) 0.814 7.228 ( -0.620 0.000 0.527) 0.814 7.488 ( 12.036 0.000 -6.425) 13.644 7.488 ( 12.036 0.000 6.425) 13.644 7.982 ( -0.267 0.000 -3.051) 3.062 7.982 ( -0.267 0.000 3.051) 3.062 8.173 ( -9.808 0.000 -4.914) 10.970 8.173 ( -9.808 0.000 4.914) 10.970 8.646 ( 2.460 0.000 -9.751) 10.056 8.646 ( 2.460 0.000 9.751) 10.056 8.779 ( -0.118 0.000 -1.808) 1.811 8.779 ( -0.118 0.000 1.808) 1.811 9.003 ( 6.346 0.000 -2.303) 6.751 9.003 ( 6.346 0.000 2.303) 6.751 9.955 ( -11.067 0.000 -2.087) 11.262 9.955 ( -11.067 0.000 2.087) 11.262 10.209 ( 4.859 0.000 -4.814) 6.840 10.209 ( 4.859 0.000 4.814) 6.840 10.358 ( 0.138 0.000 -0.314) 0.343 10.358 ( 0.138 0.000 0.314) 0.343 10.380 ( -0.102 0.000 -0.093) 0.138 10.380 ( -0.102 0.000 0.093) 0.138 11.900 ( -0.934 0.000 -2.406) 2.581 11.900 ( -0.934 0.000 2.406) 2.581 12.124 ( 0.447 0.000 -4.790) 4.810 12.124 ( 0.447 0.000 4.790) 4.810 13.957 ( 3.767 0.000 -3.245) 4.973 13.957 ( 3.767 0.000 3.245) 4.973 14.612 ( 1.999 0.000 -7.785) 8.037 14.612 ( 1.999 0.000 7.785) 8.037 15.597 ( -2.265 0.000 -7.530) 7.863 15.597 ( -2.265 0.000 7.530) 7.863 16.000 ( -8.636 0.000 -3.150) 9.193 16.000 ( -8.636 0.000 3.150) 9.193 ======================= Grid point 154 (51/72) ======================= q-point: ( 0.40 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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 11.082 0.000 -11.129) 15.705 1.263 ( 11.082 0.000 11.129) 15.705 1.354 ( 15.679 0.000 -15.006) 21.703 1.354 ( 15.679 0.000 15.006) 21.703 1.457 ( -8.217 0.000 -4.338) 9.292 1.457 ( -8.217 0.000 4.338) 9.292 1.658 ( -15.930 0.000 -11.518) 19.658 1.658 ( -15.930 0.000 11.518) 19.658 1.812 ( -2.160 0.000 -1.348) 2.546 1.812 ( -2.160 0.000 1.348) 2.546 2.071 ( -1.192 0.000 -2.229) 2.528 2.071 ( -1.192 0.000 2.229) 2.528 2.146 ( 10.896 0.000 -16.596) 19.853 2.146 ( 10.896 0.000 16.596) 19.853 2.655 ( 10.592 0.000 -4.687) 11.583 2.655 ( 10.592 0.000 4.687) 11.583 2.669 ( 3.012 0.000 -1.917) 3.571 2.669 ( 3.012 0.000 1.917) 3.571 2.735 ( 13.498 0.000 -8.264) 15.827 2.735 ( 13.498 0.000 8.264) 15.827 2.943 ( -1.323 0.000 -2.023) 2.418 2.943 ( -1.323 0.000 2.023) 2.418 3.087 ( -18.382 0.000 -5.261) 19.120 3.087 ( -18.382 0.000 5.261) 19.120 3.133 ( 0.122 0.000 -9.431) 9.432 3.133 ( 0.122 0.000 9.431) 9.432 3.285 ( -8.158 0.000 -9.356) 12.414 3.285 ( -8.158 0.000 9.356) 12.414 4.119 ( -0.649 0.000 -3.993) 4.046 4.119 ( -0.649 0.000 3.993) 4.046 4.183 ( -8.584 0.000 -5.884) 10.407 4.183 ( -8.584 0.000 5.884) 10.407 4.580 ( 0.008 0.000 -1.107) 1.107 4.580 ( 0.008 0.000 1.107) 1.107 5.032 ( 0.651 0.000 -2.608) 2.689 5.032 ( 0.651 0.000 2.608) 2.689 5.323 ( 7.324 0.000 -4.547) 8.621 5.323 ( 7.324 0.000 4.547) 8.621 5.622 ( -3.439 0.000 -4.890) 5.978 5.622 ( -3.439 0.000 4.890) 5.978 6.246 ( 0.083 0.000 -2.142) 2.144 6.246 ( 0.083 0.000 2.142) 2.144 6.447 ( -0.932 0.000 -1.557) 1.815 6.447 ( -0.932 0.000 1.557) 1.815 6.716 ( -1.700 0.000 -1.432) 2.223 6.716 ( -1.700 0.000 1.432) 2.223 6.890 ( 3.386 0.000 -2.235) 4.057 6.890 ( 3.386 0.000 2.235) 4.057 6.924 ( 1.579 0.000 -0.287) 1.605 6.924 ( 1.579 0.000 0.287) 1.605 7.216 ( -0.482 0.000 -0.179) 0.514 7.216 ( -0.482 0.000 0.179) 0.514 7.714 ( 9.991 0.000 -1.078) 10.049 7.714 ( 9.991 0.000 1.078) 10.049 7.977 ( -0.168 0.000 -1.186) 1.198 7.977 ( -0.168 0.000 1.186) 1.198 8.013 ( -6.910 0.000 -2.018) 7.199 8.013 ( -6.910 0.000 2.018) 7.199 8.623 ( -2.408 0.000 -4.838) 5.405 8.623 ( -2.408 0.000 4.838) 5.405 8.777 ( -0.073 0.000 -0.694) 0.698 8.777 ( -0.073 0.000 0.694) 0.698 9.151 ( 6.624 0.000 -1.740) 6.849 9.151 ( 6.624 0.000 1.740) 6.849 9.745 ( -8.312 0.000 -1.660) 8.477 9.745 ( -8.312 0.000 1.660) 8.477 10.295 ( 3.004 0.000 -1.551) 3.381 10.295 ( 3.004 0.000 1.551) 3.381 10.360 ( 0.104 0.000 -0.139) 0.174 10.360 ( 0.104 0.000 0.139) 0.174 10.378 ( -0.082 0.000 -0.065) 0.105 10.378 ( -0.082 0.000 0.065) 0.105 11.882 ( -0.696 0.000 -1.562) 1.710 11.882 ( -0.696 0.000 1.562) 1.710 12.128 ( 0.017 0.000 -1.867) 1.867 12.128 ( 0.017 0.000 1.867) 1.867 14.031 ( 2.890 0.000 -1.007) 3.060 14.031 ( 2.890 0.000 1.007) 3.060 14.642 ( 0.852 0.000 -3.567) 3.667 14.642 ( 0.852 0.000 3.567) 3.667 15.541 ( -2.607 0.000 -4.176) 4.923 15.541 ( -2.607 0.000 4.176) 4.923 15.878 ( -3.258 0.000 -1.735) 3.691 15.878 ( -3.258 0.000 1.735) 3.691 ======================= Grid point 160 (52/72) ======================= q-point: ( 0.00 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 0.000 7.092 -12.515) 14.385 1.032 ( 0.000 7.092 12.515) 14.385 1.115 ( 0.000 11.686 -13.086) 17.544 1.115 ( 0.000 11.686 13.086) 17.544 1.741 ( 0.000 14.574 -3.089) 14.897 1.741 ( 0.000 14.574 3.089) 14.897 1.919 ( 0.000 10.720 -12.283) 16.303 1.919 ( 0.000 10.720 12.283) 16.303 2.067 ( 0.000 12.795 -1.900) 12.935 2.067 ( 0.000 12.795 1.900) 12.935 2.150 ( 0.000 4.021 -6.889) 7.977 2.150 ( 0.000 4.021 6.889) 7.977 2.224 ( 0.000 1.875 -1.163) 2.206 2.224 ( 0.000 1.875 1.163) 2.206 2.360 ( 0.000 6.660 -7.562) 10.077 2.360 ( 0.000 6.660 7.562) 10.077 2.481 ( 0.000 21.689 -8.126) 23.161 2.481 ( 0.000 21.689 8.126) 23.161 2.669 ( 0.000 12.491 -4.681) 13.339 2.669 ( 0.000 12.491 4.681) 13.339 3.076 ( 0.000 5.560 -8.889) 10.485 3.076 ( 0.000 5.560 8.889) 10.485 3.176 ( 0.000 16.348 -4.084) 16.850 3.176 ( 0.000 16.348 4.084) 16.850 3.396 ( 0.000 -1.874 -19.191) 19.282 3.396 ( 0.000 -1.874 19.191) 19.282 3.742 ( 0.000 -1.277 -4.141) 4.333 3.742 ( 0.000 -1.277 4.141) 4.333 4.140 ( 0.000 1.199 -8.150) 8.238 4.140 ( 0.000 1.199 8.150) 8.238 4.504 ( 0.000 -2.374 -5.745) 6.216 4.504 ( 0.000 -2.374 5.745) 6.216 4.677 ( 0.000 -4.311 -5.038) 6.631 4.677 ( 0.000 -4.311 5.038) 6.631 4.785 ( 0.000 -1.397 -7.376) 7.507 4.785 ( 0.000 -1.397 7.376) 7.507 5.115 ( 0.000 0.498 -1.730) 1.800 5.115 ( 0.000 0.498 1.730) 1.800 5.589 ( 0.000 -8.377 -5.664) 10.112 5.589 ( 0.000 -8.377 5.664) 10.112 6.348 ( 0.000 6.715 -0.161) 6.717 6.348 ( 0.000 6.715 0.161) 6.717 6.585 ( 0.000 -0.929 -3.878) 3.987 6.585 ( 0.000 -0.929 3.878) 3.987 6.645 ( 0.000 6.883 -6.391) 9.393 6.645 ( 0.000 6.883 6.391) 9.393 6.863 ( 0.000 1.570 -1.161) 1.952 6.863 ( 0.000 1.570 1.161) 1.952 7.011 ( 0.000 10.785 -0.779) 10.813 7.011 ( 0.000 10.785 0.779) 10.813 7.345 ( 0.000 10.969 -0.979) 11.012 7.345 ( 0.000 10.969 0.979) 11.012 7.394 ( 0.000 5.024 -8.594) 9.955 7.394 ( 0.000 5.024 8.594) 9.955 7.899 ( 0.000 -6.971 -7.232) 10.045 7.899 ( 0.000 -6.971 7.232) 10.045 8.394 ( 0.000 4.331 -4.634) 6.343 8.394 ( 0.000 4.331 4.634) 6.343 8.545 ( 0.000 0.317 -9.522) 9.528 8.545 ( 0.000 0.317 9.522) 9.528 8.757 ( 0.000 -2.191 -1.811) 2.843 8.757 ( 0.000 -2.191 1.811) 2.843 9.025 ( 0.000 6.041 -5.730) 8.326 9.025 ( 0.000 6.041 5.730) 8.326 10.017 ( 0.000 -8.868 -1.411) 8.979 10.017 ( 0.000 -8.868 1.411) 8.979 10.107 ( 0.000 -1.541 -6.156) 6.346 10.107 ( 0.000 -1.541 6.156) 6.346 10.292 ( 0.000 -3.760 -0.077) 3.761 10.292 ( 0.000 -3.760 0.077) 3.761 10.476 ( 0.000 7.440 -4.702) 8.801 10.476 ( 0.000 7.440 4.702) 8.801 11.792 ( 0.000 -11.859 -2.518) 12.124 11.792 ( 0.000 -11.859 2.518) 12.124 12.050 ( 0.000 -7.083 -5.006) 8.673 12.050 ( 0.000 -7.083 5.006) 8.673 13.978 ( 0.000 4.421 -1.544) 4.683 13.978 ( 0.000 4.421 1.544) 4.683 14.604 ( 0.000 1.316 -9.922) 10.008 14.604 ( 0.000 1.316 9.922) 10.008 15.528 ( 0.000 -8.834 -5.938) 10.644 15.528 ( 0.000 -8.834 5.938) 10.644 15.959 ( 0.000 -13.952 -3.410) 14.363 15.959 ( 0.000 -13.952 3.410) 14.363 ======================= Grid point 162 (53/72) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 8.731 5.162 -17.763) 20.454 1.100 ( 8.731 5.162 17.763) 20.454 1.218 ( 9.014 10.485 -17.518) 22.318 1.218 ( 9.014 10.485 17.518) 22.318 1.712 ( -3.408 13.486 -1.742) 14.019 1.712 ( -3.408 13.486 1.742) 14.019 1.896 ( -4.450 7.053 -7.432) 11.171 1.896 ( -4.450 7.053 7.432) 11.171 2.010 ( -7.111 7.471 -6.075) 11.970 2.010 ( -7.111 7.471 6.075) 11.970 2.113 ( 1.871 13.750 -10.558) 17.437 2.113 ( 1.871 13.750 10.558) 17.437 2.285 ( 1.856 10.448 -6.499) 12.444 2.285 ( 1.856 10.448 6.499) 12.444 2.439 ( 9.484 4.610 -4.096) 11.312 2.439 ( 9.484 4.610 4.096) 11.312 2.564 ( 10.193 13.071 -13.887) 21.624 2.564 ( 10.193 13.071 13.887) 21.624 2.745 ( 6.192 13.857 -5.302) 16.077 2.745 ( 6.192 13.857 5.302) 16.077 3.093 ( 1.369 5.878 -8.862) 10.722 3.093 ( 1.369 5.878 8.862) 10.722 3.158 ( -1.866 13.919 -4.314) 14.691 3.158 ( -1.866 13.919 4.314) 14.691 3.350 ( -5.011 -0.363 -16.372) 17.126 3.350 ( -5.011 -0.363 16.372) 17.126 3.572 ( -15.730 1.993 -6.844) 17.270 3.572 ( -15.730 1.993 6.844) 17.270 4.139 ( -1.061 0.256 -3.917) 4.067 4.139 ( -1.061 0.256 3.917) 4.067 4.390 ( -13.183 -1.942 -7.164) 15.129 4.390 ( -13.183 -1.942 7.164) 15.129 4.560 ( -1.819 -3.270 -3.671) 5.242 4.560 ( -1.819 -3.270 3.671) 5.242 4.927 ( 6.594 -2.994 -8.817) 11.410 4.927 ( 6.594 -2.994 8.817) 11.410 5.167 ( 5.312 -0.177 -4.122) 6.726 5.167 ( 5.312 -0.177 4.122) 6.726 5.586 ( -0.525 -7.419 -6.624) 9.960 5.586 ( -0.525 -7.419 6.624) 9.960 6.358 ( 1.337 7.574 -2.053) 7.961 6.358 ( 1.337 7.574 2.053) 7.961 6.552 ( -2.725 4.745 -0.539) 5.498 6.552 ( -2.725 4.745 0.539) 5.498 6.711 ( 3.376 -0.803 -2.873) 4.505 6.711 ( 3.376 -0.803 2.873) 4.505 6.833 ( -0.900 2.563 -3.696) 4.587 6.833 ( -0.900 2.563 3.696) 4.587 7.015 ( 1.298 11.616 -0.829) 11.717 7.015 ( 1.298 11.616 0.829) 11.717 7.329 ( -1.590 9.485 -0.573) 9.634 7.329 ( -1.590 9.485 0.573) 9.634 7.517 ( 10.953 3.230 -5.293) 12.586 7.517 ( 10.953 3.230 5.293) 12.586 7.921 ( 2.011 -4.320 -5.749) 7.468 7.921 ( 2.011 -4.320 5.749) 7.468 8.241 ( -9.579 4.593 -2.210) 10.851 8.241 ( -9.579 4.593 2.210) 10.851 8.641 ( 2.405 -0.368 -5.811) 6.300 8.641 ( 2.405 -0.368 5.811) 6.300 8.766 ( 0.755 -1.143 -0.340) 1.411 8.766 ( 0.755 -1.143 0.340) 1.411 9.049 ( 3.939 4.018 -3.993) 6.899 9.049 ( 3.939 4.018 3.993) 6.899 9.927 ( -9.314 -4.123 -1.781) 10.340 9.927 ( -9.314 -4.123 1.781) 10.340 10.102 ( -0.423 -7.523 -3.179) 8.178 10.102 ( -0.423 -7.523 3.179) 8.178 10.312 ( 2.358 -2.753 -1.372) 3.876 10.312 ( 2.358 -2.753 1.372) 3.876 10.484 ( 0.947 7.654 -5.078) 9.234 10.484 ( 0.947 7.654 5.078) 9.234 11.794 ( -0.039 -11.006 -3.035) 11.417 11.794 ( -0.039 -11.006 3.035) 11.417 12.044 ( -0.596 -8.242 -4.353) 9.341 12.044 ( -0.596 -8.242 4.353) 9.341 14.011 ( 3.227 4.200 -1.283) 5.450 14.011 ( 3.227 4.200 1.283) 5.450 14.622 ( 1.619 0.875 -8.880) 9.068 14.622 ( 1.619 0.875 8.880) 9.068 15.507 ( -2.359 -8.911 -6.820) 11.467 15.507 ( -2.359 -8.911 6.820) 11.467 15.878 ( -6.691 -11.896 -2.304) 13.842 15.878 ( -6.691 -11.896 2.304) 13.842 ======================= Grid point 164 (54/72) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 13.719 5.162 -11.129) 18.404 1.333 ( 13.719 5.162 11.129) 18.404 1.418 ( 10.852 6.845 -12.879) 18.180 1.418 ( 10.852 6.845 12.879) 18.180 1.595 ( -8.154 11.076 -4.567) 14.492 1.595 ( -8.154 11.076 4.567) 14.492 1.704 ( -13.367 6.170 -8.345) 16.923 1.704 ( -13.367 6.170 8.345) 16.923 1.921 ( -2.029 11.565 -0.760) 11.766 1.921 ( -2.029 11.565 0.760) 11.766 2.172 ( 1.517 10.151 -1.800) 10.420 2.172 ( 1.517 10.151 1.800) 10.420 2.344 ( 5.172 17.177 -9.284) 20.199 2.344 ( 5.172 17.177 9.284) 20.199 2.661 ( 9.404 2.122 -4.246) 10.534 2.661 ( 9.404 2.122 4.246) 10.534 2.763 ( 9.427 5.705 -5.783) 12.444 2.763 ( 9.427 5.705 5.783) 12.444 2.874 ( 6.095 14.985 -5.835) 17.197 2.874 ( 6.095 14.985 5.835) 17.197 3.061 ( -6.701 6.865 -0.532) 9.608 3.061 ( -6.701 6.865 0.532) 9.608 3.135 ( -0.157 5.467 -4.553) 7.116 3.135 ( -0.157 5.467 4.553) 7.116 3.214 ( -7.734 12.874 -8.622) 17.317 3.214 ( -7.734 12.874 8.622) 17.317 3.286 ( -9.209 2.140 -8.183) 12.504 3.286 ( -9.209 2.140 8.183) 12.504 4.104 ( -2.045 -1.234 -3.795) 4.485 4.104 ( -2.045 -1.234 3.795) 4.485 4.163 ( -7.452 -1.473 -6.113) 9.751 4.163 ( -7.452 -1.473 6.113) 9.751 4.558 ( 0.323 -2.064 -1.122) 2.371 4.558 ( 0.323 -2.064 1.122) 2.371 4.993 ( 1.168 -2.819 -2.673) 4.056 4.993 ( 1.168 -2.819 2.673) 4.056 5.288 ( 5.506 -2.999 -2.704) 6.828 5.288 ( 5.506 -2.999 2.704) 6.828 5.558 ( -2.051 -5.349 -3.853) 6.904 5.558 ( -2.051 -5.349 3.853) 6.904 6.398 ( 2.461 11.024 -1.928) 11.459 6.398 ( 2.461 11.024 1.928) 11.459 6.493 ( -3.033 3.981 -0.868) 5.080 6.493 ( -3.033 3.981 0.868) 5.080 6.704 ( -1.371 -0.059 -0.694) 1.538 6.704 ( -1.371 -0.059 0.694) 1.538 6.878 ( 2.654 -0.666 -2.030) 3.407 6.878 ( 2.654 -0.666 2.030) 3.407 7.046 ( 1.205 10.929 -0.421) 11.004 7.046 ( 1.205 10.929 0.421) 11.004 7.301 ( -1.050 7.798 -0.246) 7.872 7.301 ( -1.050 7.798 0.246) 7.872 7.730 ( 9.442 2.075 -0.853) 9.705 7.730 ( 9.442 2.075 0.853) 9.705 7.942 ( -1.052 -0.555 -1.596) 1.990 7.942 ( -1.052 -0.555 1.596) 1.990 8.106 ( -3.670 5.827 -0.570) 6.910 8.106 ( -3.670 5.827 0.570) 6.910 8.614 ( -2.830 -0.953 -3.136) 4.330 8.614 ( -2.830 -0.953 3.136) 4.330 8.767 ( -0.286 -0.817 -0.267) 0.906 8.767 ( -0.286 -0.817 0.267) 0.906 9.169 ( 6.107 1.434 -2.181) 6.642 9.169 ( 6.107 1.434 2.181) 6.642 9.734 ( -8.128 -1.007 -2.001) 8.431 9.734 ( -8.128 -1.007 2.001) 8.431 10.096 ( -0.158 -13.416 -0.759) 13.438 10.096 ( -0.158 -13.416 0.759) 13.438 10.356 ( 1.458 -0.198 -1.385) 2.021 10.356 ( 1.458 -0.198 1.385) 2.021 10.508 ( 1.160 7.499 -2.812) 8.093 10.508 ( 1.160 7.499 2.812) 8.093 11.789 ( -0.294 -9.732 -1.869) 9.914 11.789 ( -0.294 -9.732 1.869) 9.914 12.032 ( -0.465 -9.936 -1.981) 10.142 12.032 ( -0.465 -9.936 1.981) 10.142 14.075 ( 2.528 3.674 -0.457) 4.483 14.075 ( 2.528 3.674 0.457) 4.483 14.648 ( 0.779 0.501 -4.012) 4.117 14.648 ( 0.779 0.501 4.012) 4.117 15.450 ( -2.614 -9.005 -3.822) 10.125 15.450 ( -2.614 -9.005 3.822) 10.125 15.782 ( -2.586 -9.608 -1.451) 10.055 15.782 ( -2.586 -9.608 1.451) 10.055 ======================= Grid point 170 (55/72) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 0.000 11.376 -2.743) 11.702 1.214 ( 0.000 11.376 2.743) 11.702 1.413 ( 0.000 17.957 -3.243) 18.248 1.413 ( 0.000 17.957 3.243) 18.248 2.029 ( 0.000 11.480 -0.707) 11.502 2.029 ( 0.000 11.480 0.707) 11.502 2.112 ( 0.000 5.918 -2.873) 6.578 2.112 ( 0.000 5.918 2.873) 6.578 2.214 ( 0.000 1.976 -0.538) 2.048 2.214 ( 0.000 1.976 0.538) 2.048 2.247 ( 0.000 12.151 -4.213) 12.861 2.247 ( 0.000 12.151 4.213) 12.861 2.429 ( 0.000 18.369 -3.712) 18.741 2.429 ( 0.000 18.369 3.712) 18.741 2.707 ( 0.000 24.252 -0.684) 24.261 2.707 ( 0.000 24.252 0.684) 24.261 2.837 ( 0.000 6.592 -1.772) 6.826 2.837 ( 0.000 6.592 1.772) 6.826 3.029 ( 0.000 30.973 -12.761) 33.498 3.029 ( 0.000 30.973 12.761) 33.498 3.292 ( 0.000 11.631 -1.773) 11.765 3.292 ( 0.000 11.631 1.773) 11.765 3.359 ( 0.000 0.191 -14.896) 14.898 3.359 ( 0.000 0.191 14.896) 14.898 3.569 ( 0.000 22.104 -5.587) 22.799 3.569 ( 0.000 22.104 5.587) 22.799 3.781 ( 0.000 7.707 -4.509) 8.929 3.781 ( 0.000 7.707 4.509) 8.929 4.184 ( 0.000 3.152 -7.019) 7.694 4.184 ( 0.000 3.152 7.019) 7.694 4.458 ( 0.000 -1.684 -2.708) 3.189 4.458 ( 0.000 -1.684 2.708) 3.189 4.587 ( 0.000 -4.206 -5.767) 7.138 4.587 ( 0.000 -4.206 5.767) 7.138 4.783 ( 0.000 1.848 -2.931) 3.465 4.783 ( 0.000 1.848 2.931) 3.465 5.151 ( 0.000 3.190 -2.873) 4.293 5.151 ( 0.000 3.190 2.873) 4.293 5.432 ( 0.000 -7.184 -3.963) 8.204 5.432 ( 0.000 -7.184 3.963) 8.204 6.418 ( 0.000 0.569 -5.961) 5.988 6.418 ( 0.000 0.569 5.961) 5.988 6.518 ( 0.000 -3.105 -6.186) 6.921 6.518 ( 0.000 -3.105 6.186) 6.921 6.798 ( 0.000 4.884 -0.912) 4.968 6.798 ( 0.000 4.884 0.912) 4.968 6.904 ( 0.000 2.990 -0.941) 3.135 6.904 ( 0.000 2.990 0.941) 3.135 7.251 ( 0.000 12.052 -1.009) 12.094 7.251 ( 0.000 12.052 1.009) 12.094 7.510 ( 0.000 6.004 -3.373) 6.887 7.510 ( 0.000 6.004 3.373) 6.887 7.615 ( 0.000 13.638 -4.956) 14.510 7.615 ( 0.000 13.638 4.956) 14.510 7.778 ( 0.000 -3.650 -8.991) 9.703 7.778 ( 0.000 -3.650 8.991) 9.703 8.375 ( 0.000 -3.893 -1.299) 4.104 8.375 ( 0.000 -3.893 1.299) 4.104 8.621 ( 0.000 2.530 -2.447) 3.520 8.621 ( 0.000 2.530 2.447) 3.520 8.733 ( 0.000 2.978 -3.468) 4.571 8.733 ( 0.000 2.978 3.468) 4.571 9.131 ( 0.000 4.192 -5.346) 6.794 9.131 ( 0.000 4.192 5.346) 6.794 9.779 ( 0.000 -12.271 -1.731) 12.392 9.779 ( 0.000 -12.271 1.731) 12.392 10.100 ( 0.000 -0.053 -6.850) 6.850 10.100 ( 0.000 -0.053 6.850) 6.850 10.285 ( 0.000 2.532 -3.232) 4.106 10.285 ( 0.000 2.532 3.232) 4.106 10.575 ( 0.000 0.900 -7.646) 7.699 10.575 ( 0.000 0.900 7.646) 7.699 11.477 ( 0.000 -19.207 -2.775) 19.406 11.477 ( 0.000 -19.207 2.775) 19.406 11.838 ( 0.000 -14.767 -1.799) 14.876 11.838 ( 0.000 -14.767 1.799) 14.876 14.043 ( 0.000 2.063 -1.390) 2.487 14.043 ( 0.000 2.063 1.390) 2.487 14.620 ( 0.000 -0.131 -11.441) 11.442 14.620 ( 0.000 -0.131 11.441) 11.442 15.299 ( 0.000 -13.842 -4.178) 14.459 15.299 ( 0.000 -13.842 4.178) 14.459 15.622 ( 0.000 -19.576 -0.665) 19.587 15.622 ( 0.000 -19.576 0.665) 19.587 ======================= Grid point 172 (56/72) ======================= q-point: ( 0.20 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 5.819 10.367 -9.631) 15.300 1.255 ( 5.819 10.367 9.631) 15.300 1.471 ( 5.488 15.246 -10.942) 19.553 1.471 ( 5.488 15.246 10.942) 19.553 1.933 ( -7.823 7.282 -3.914) 11.382 1.933 ( -7.823 7.282 3.914) 11.382 2.090 ( -4.851 11.502 -3.043) 12.848 2.090 ( -4.851 11.502 3.043) 12.848 2.249 ( 0.818 16.002 -3.942) 16.501 2.249 ( 0.818 16.002 3.942) 16.501 2.342 ( 9.025 4.604 -1.931) 10.314 2.342 ( 9.025 4.604 1.931) 10.314 2.434 ( 2.986 12.967 -4.825) 14.154 2.434 ( 2.986 12.967 4.825) 14.154 2.684 ( -0.522 16.244 -4.426) 16.845 2.684 ( -0.522 16.244 4.426) 16.845 2.896 ( 4.312 11.130 -4.231) 12.664 2.896 ( 4.312 11.130 4.231) 12.664 3.055 ( 3.005 24.454 -13.705) 28.194 3.055 ( 3.005 24.454 13.705) 28.194 3.283 ( -4.049 1.343 -11.855) 12.599 3.283 ( -4.049 1.343 11.855) 12.599 3.355 ( 2.362 16.232 -5.938) 17.445 3.355 ( 2.362 16.232 5.938) 17.445 3.531 ( -4.479 17.880 -5.043) 19.110 3.531 ( -4.479 17.880 5.043) 19.110 3.723 ( -4.652 15.314 -4.619) 16.658 3.723 ( -4.652 15.314 4.619) 16.658 4.168 ( -1.833 2.993 -2.666) 4.407 4.168 ( -1.833 2.993 2.666) 4.407 4.357 ( -14.594 -0.903 -8.600) 16.964 4.357 ( -14.594 -0.903 8.600) 16.964 4.491 ( 0.900 -2.724 -2.259) 3.651 4.491 ( 0.900 -2.724 2.259) 3.651 4.903 ( 6.336 1.032 -5.760) 8.625 4.903 ( 6.336 1.032 5.760) 8.625 5.175 ( 2.470 1.220 -4.248) 5.063 5.175 ( 2.470 1.220 4.248) 5.063 5.439 ( 0.566 -7.212 -4.774) 8.667 5.439 ( 0.566 -7.212 4.774) 8.667 6.444 ( 2.187 1.743 -5.797) 6.436 6.444 ( 2.187 1.743 5.797) 6.436 6.554 ( 3.115 -3.054 -4.417) 6.208 6.554 ( 3.115 -3.054 4.417) 6.208 6.776 ( -1.140 4.964 -0.248) 5.099 6.776 ( -1.140 4.964 0.248) 5.099 6.890 ( -1.897 2.691 -3.759) 4.997 6.890 ( -1.897 2.691 3.759) 4.997 7.269 ( 1.262 12.471 -0.387) 12.541 7.269 ( 1.262 12.471 0.387) 12.541 7.483 ( -2.585 3.481 -0.735) 4.398 7.483 ( -2.585 3.481 0.735) 4.398 7.663 ( 6.904 12.012 -3.343) 14.252 7.663 ( 6.904 12.012 3.343) 14.252 7.869 ( 7.038 -0.248 -6.544) 9.614 7.869 ( 7.038 -0.248 6.544) 9.614 8.289 ( -6.776 0.272 -1.790) 7.013 8.289 ( -6.776 0.272 1.790) 7.013 8.626 ( -0.933 -1.964 -3.325) 3.973 8.626 ( -0.933 -1.964 3.325) 3.973 8.769 ( 1.942 2.839 -3.830) 5.148 8.769 ( 1.942 2.839 3.830) 5.148 9.123 ( 0.594 2.929 -4.857) 5.703 9.123 ( 0.594 2.929 4.857) 5.703 9.755 ( -2.205 -10.646 -3.282) 11.356 9.755 ( -2.205 -10.646 3.282) 11.356 10.030 ( -7.937 -0.631 -5.215) 9.518 10.030 ( -7.937 -0.631 5.215) 9.518 10.302 ( 2.817 1.560 -4.582) 5.600 10.302 ( 2.817 1.560 4.582) 5.600 10.599 ( 2.210 2.830 -7.829) 8.613 10.599 ( 2.210 2.830 7.829) 8.613 11.488 ( 0.966 -19.348 -3.838) 19.749 11.488 ( 0.966 -19.348 3.838) 19.749 11.807 ( -3.008 -16.114 -2.769) 16.624 11.807 ( -3.008 -16.114 2.769) 16.624 14.076 ( 3.196 2.173 -1.046) 4.004 14.076 ( 3.196 2.173 1.046) 4.004 14.632 ( 1.138 -0.295 -10.130) 10.198 14.632 ( 1.138 -0.295 10.130) 10.198 15.278 ( -2.472 -13.827 -5.325) 15.022 15.278 ( -2.472 -13.827 5.325) 15.022 15.578 ( -3.597 -17.983 -1.415) 18.393 15.578 ( -3.597 -17.983 1.415) 18.393 ======================= Grid point 174 (57/72) ======================= q-point: ( 0.40 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 11.836 6.215 -7.610) 15.383 1.440 ( 11.836 6.215 7.610) 15.383 1.587 ( 4.293 10.237 -11.341) 15.870 1.587 ( 4.293 10.237 11.341) 15.870 1.778 ( -6.130 8.616 -8.981) 13.874 1.778 ( -6.130 8.616 8.981) 13.874 1.924 ( -10.623 13.685 -6.914) 18.653 1.924 ( -10.623 13.685 6.914) 18.653 2.252 ( -0.178 20.780 -0.717) 20.793 2.252 ( -0.178 20.780 0.717) 20.793 2.416 ( 1.356 14.592 -0.977) 14.688 2.416 ( 1.356 14.592 0.977) 14.688 2.611 ( 8.874 4.582 -5.216) 11.268 2.611 ( 8.874 4.582 5.216) 11.268 2.718 ( 3.460 5.776 -1.755) 6.958 2.718 ( 3.460 5.776 1.755) 6.958 2.953 ( 2.660 7.935 -4.947) 9.722 2.953 ( 2.660 7.935 4.947) 9.722 3.089 ( -5.698 8.814 -2.027) 10.689 3.089 ( -5.698 8.814 2.027) 10.689 3.206 ( 2.420 9.759 -5.208) 11.323 3.206 ( 2.420 9.759 5.208) 11.323 3.363 ( -4.994 20.003 -2.438) 20.761 3.363 ( -4.994 20.003 2.438) 20.761 3.491 ( 4.516 21.934 -3.598) 22.682 3.491 ( 4.516 21.934 3.598) 22.682 3.635 ( -5.036 24.085 -5.235) 25.157 3.635 ( -5.036 24.085 5.235) 25.157 4.083 ( -7.367 -0.180 -3.725) 8.257 4.083 ( -7.367 -0.180 3.725) 8.257 4.159 ( -2.578 1.696 -3.643) 4.774 4.159 ( -2.578 1.696 3.643) 4.774 4.518 ( 1.054 -1.089 -1.249) 1.964 4.518 ( 1.054 -1.089 1.249) 1.964 4.973 ( 1.463 1.659 -2.270) 3.169 4.973 ( 1.463 1.659 2.270) 3.169 5.229 ( 2.305 -2.627 -2.101) 4.078 5.229 ( 2.305 -2.627 2.101) 4.078 5.444 ( -0.084 -6.338 -2.436) 6.790 5.444 ( -0.084 -6.338 2.436) 6.790 6.480 ( 1.191 0.514 -2.733) 3.025 6.480 ( 1.191 0.514 2.733) 3.025 6.613 ( 3.127 3.045 -1.022) 4.483 6.613 ( 3.127 3.045 1.022) 4.483 6.734 ( -3.778 3.507 -0.886) 5.230 6.734 ( -3.778 3.507 0.886) 5.230 6.877 ( 0.880 0.819 -2.197) 2.504 6.877 ( 0.880 0.819 2.197) 2.504 7.284 ( 0.352 11.834 -0.305) 11.843 7.284 ( 0.352 11.834 0.305) 11.843 7.443 ( -1.301 4.548 -0.305) 4.740 7.443 ( -1.301 4.548 0.305) 4.740 7.834 ( 8.894 9.007 -3.719) 13.193 7.834 ( 8.894 9.007 3.719) 13.193 7.960 ( 0.181 2.165 -0.618) 2.259 7.960 ( 0.181 2.165 0.618) 2.259 8.196 ( -1.445 3.115 -0.693) 3.503 8.196 ( -1.445 3.115 0.693) 3.503 8.580 ( -3.084 -2.666 -1.526) 4.353 8.580 ( -3.084 -2.666 1.526) 4.353 8.757 ( -1.690 0.182 -0.771) 1.867 8.757 ( -1.690 0.182 0.771) 1.867 9.187 ( 4.334 -0.042 -2.607) 5.058 9.187 ( 4.334 -0.042 2.607) 5.058 9.701 ( -3.125 -2.703 -2.949) 5.076 9.701 ( -3.125 -2.703 2.949) 5.076 9.878 ( -5.259 -6.588 -1.772) 8.614 9.878 ( -5.259 -6.588 1.772) 8.614 10.361 ( 2.172 0.713 -2.609) 3.469 10.361 ( 2.172 0.713 2.609) 3.469 10.640 ( 1.538 5.558 -4.093) 7.071 10.640 ( 1.538 5.558 4.093) 7.071 11.505 ( 0.572 -19.171 -2.632) 19.359 11.505 ( 0.572 -19.171 2.632) 19.359 11.749 ( -2.184 -18.748 -2.085) 18.989 11.749 ( -2.184 -18.748 2.085) 18.989 14.137 ( 2.309 2.096 -0.338) 3.137 14.137 ( 2.309 2.096 0.338) 3.137 14.654 ( 0.854 -0.118 -4.662) 4.741 14.654 ( 0.854 -0.118 4.662) 4.741 15.218 ( -2.677 -13.941 -3.193) 14.551 15.218 ( -2.677 -13.941 3.193) 14.551 15.527 ( -1.349 -15.895 -0.980) 15.982 15.527 ( -1.349 -15.895 0.980) 15.982 ======================= Grid point 180 (58/72) ======================= q-point: ( 0.00 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 0.000 12.969 -1.804) 13.094 1.456 ( 0.000 12.969 1.804) 13.094 1.774 ( 0.000 18.340 -1.489) 18.401 1.774 ( 0.000 18.340 1.489) 18.401 2.110 ( 0.000 0.035 -2.251) 2.251 2.110 ( 0.000 0.035 2.251) 2.251 2.200 ( 0.000 1.001 -2.819) 2.992 2.200 ( 0.000 1.001 2.819) 2.992 2.301 ( 0.000 10.758 -3.439) 11.294 2.301 ( 0.000 10.758 3.439) 11.294 2.589 ( 0.000 17.968 -2.108) 18.092 2.589 ( 0.000 17.968 2.108) 18.092 2.801 ( 0.000 15.582 -4.821) 16.311 2.801 ( 0.000 15.582 4.821) 16.311 2.893 ( 0.000 7.396 -2.124) 7.695 2.893 ( 0.000 7.396 2.124) 7.695 3.178 ( 0.000 15.639 -6.740) 17.029 3.178 ( 0.000 15.639 6.740) 17.029 3.321 ( 0.000 2.028 -10.892) 11.079 3.321 ( 0.000 2.028 10.892) 11.079 3.432 ( 0.000 2.553 -3.617) 4.428 3.432 ( 0.000 2.553 3.617) 4.428 3.663 ( 0.000 29.625 -11.093) 31.633 3.663 ( 0.000 29.625 11.093) 31.633 3.975 ( 0.000 14.913 -9.333) 17.592 3.975 ( 0.000 14.913 9.333) 17.592 4.065 ( 0.000 19.235 -5.462) 19.996 4.065 ( 0.000 19.235 5.462) 19.996 4.222 ( 0.000 1.706 -8.002) 8.182 4.222 ( 0.000 1.706 8.002) 8.182 4.422 ( 0.000 -3.035 -3.116) 4.350 4.422 ( 0.000 -3.035 3.116) 4.350 4.629 ( 0.000 11.246 -6.224) 12.853 4.629 ( 0.000 11.246 6.224) 12.853 4.873 ( 0.000 7.286 -3.654) 8.150 4.873 ( 0.000 7.286 3.654) 8.150 5.245 ( 0.000 6.628 -1.312) 6.757 5.245 ( 0.000 6.628 1.312) 6.757 5.330 ( 0.000 -1.860 -3.701) 4.142 5.330 ( 0.000 -1.860 3.701) 4.142 6.395 ( 0.000 -1.787 -5.546) 5.827 6.395 ( 0.000 -1.787 5.546) 5.827 6.481 ( 0.000 -1.189 -7.860) 7.950 6.481 ( 0.000 -1.189 7.860) 7.950 6.833 ( 0.000 -0.284 -0.172) 0.332 6.833 ( 0.000 -0.284 0.172) 0.332 6.959 ( 0.000 2.037 -0.092) 2.039 6.959 ( 0.000 2.037 0.092) 2.039 7.433 ( 0.000 6.400 -2.585) 6.902 7.433 ( 0.000 6.400 2.585) 6.902 7.579 ( 0.000 1.000 -2.885) 3.054 7.579 ( 0.000 1.000 2.885) 3.054 7.692 ( 0.000 -2.285 -11.773) 11.993 7.692 ( 0.000 -2.285 11.773) 11.993 7.830 ( 0.000 2.050 -4.489) 4.935 7.830 ( 0.000 2.050 4.489) 4.935 8.368 ( 0.000 5.105 -7.232) 8.852 8.368 ( 0.000 5.105 7.232) 8.852 8.609 ( 0.000 -0.556 -7.286) 7.307 8.609 ( 0.000 -0.556 7.286) 7.307 8.870 ( 0.000 7.995 -0.062) 7.995 8.870 ( 0.000 7.995 0.062) 7.995 9.178 ( 0.000 0.826 -0.364) 0.903 9.178 ( 0.000 0.826 0.364) 0.903 9.618 ( 0.000 -3.704 -5.032) 6.248 9.618 ( 0.000 -3.704 5.032) 6.248 10.093 ( 0.000 -1.226 -8.475) 8.563 10.093 ( 0.000 -1.226 8.475) 8.563 10.335 ( 0.000 -1.599 -1.790) 2.400 10.335 ( 0.000 -1.599 1.790) 2.400 10.467 ( 0.000 -9.209 -0.414) 9.219 10.467 ( 0.000 -9.209 0.414) 9.219 11.131 ( 0.000 -14.394 -3.426) 14.796 11.131 ( 0.000 -14.394 3.426) 14.796 11.480 ( 0.000 -21.734 -2.229) 21.848 11.480 ( 0.000 -21.734 2.229) 21.848 14.067 ( 0.000 0.552 -3.525) 3.568 14.067 ( 0.000 0.552 3.525) 3.568 14.590 ( 0.000 -3.034 -10.926) 11.340 14.590 ( 0.000 -3.034 10.926) 11.340 15.025 ( 0.000 -13.903 -2.875) 14.197 15.025 ( 0.000 -13.903 2.875) 14.197 15.239 ( 0.000 -18.558 -1.156) 18.594 15.239 ( 0.000 -18.558 1.156) 18.594 ======================= Grid point 182 (59/72) ======================= q-point: ( 0.20 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 3.329 12.408 -2.688) 13.125 1.482 ( 3.329 12.408 2.688) 13.125 1.785 ( 1.424 16.170 -4.914) 16.960 1.785 ( 1.424 16.170 4.914) 16.960 2.035 ( -5.733 3.715 -2.440) 7.254 2.035 ( -5.733 3.715 2.440) 7.254 2.261 ( 0.238 5.915 -4.839) 7.646 2.261 ( 0.238 5.915 4.839) 7.646 2.383 ( 9.686 3.901 -2.621) 10.766 2.383 ( 9.686 3.901 2.621) 10.766 2.588 ( 1.275 15.807 -4.648) 16.526 2.588 ( 1.275 15.807 4.648) 16.526 2.768 ( -2.359 16.921 -4.407) 17.644 2.768 ( -2.359 16.921 4.407) 17.644 2.886 ( -1.197 7.993 -3.607) 8.851 2.886 ( -1.197 7.993 3.607) 8.851 3.098 ( -6.121 9.464 -4.162) 12.014 3.098 ( -6.121 9.464 4.162) 12.014 3.269 ( -4.759 0.090 -9.981) 11.058 3.269 ( -4.759 0.090 9.981) 11.058 3.502 ( 5.202 13.597 -2.269) 14.733 3.502 ( 5.202 13.597 2.269) 14.733 3.725 ( 5.353 22.947 -7.416) 24.703 3.725 ( 5.353 22.947 7.416) 24.703 3.920 ( -5.006 17.640 -6.715) 19.528 3.920 ( -5.006 17.640 6.715) 19.528 4.065 ( 0.246 17.706 -5.081) 18.422 4.065 ( 0.246 17.706 5.081) 18.422 4.214 ( -0.758 1.184 -6.178) 6.336 4.214 ( -0.758 1.184 6.178) 6.336 4.347 ( -8.630 0.438 -5.207) 10.089 4.347 ( -8.630 0.438 5.207) 10.089 4.595 ( 0.146 15.942 -4.640) 16.605 4.595 ( 0.146 15.942 4.640) 16.605 4.967 ( 6.686 4.616 -2.698) 8.561 4.967 ( 6.686 4.616 2.698) 8.561 5.235 ( -1.019 5.580 -3.185) 6.505 5.235 ( -1.019 5.580 3.185) 6.505 5.327 ( -0.232 -2.717 -3.925) 4.779 5.327 ( -0.232 -2.717 3.925) 4.779 6.443 ( 3.458 -1.669 -4.367) 5.814 6.443 ( 3.458 -1.669 4.367) 5.814 6.506 ( 3.289 -1.184 -5.352) 6.392 6.506 ( 3.289 -1.184 5.352) 6.392 6.843 ( 1.574 1.971 -1.661) 3.020 6.843 ( 1.574 1.971 1.661) 3.020 6.923 ( -4.305 0.670 -4.119) 5.996 6.923 ( -4.305 0.670 4.119) 5.996 7.425 ( 0.257 3.008 -1.640) 3.435 7.425 ( 0.257 3.008 1.640) 3.435 7.527 ( -2.688 2.338 -0.938) 3.684 7.527 ( -2.688 2.338 0.938) 3.684 7.833 ( 8.240 3.116 -5.891) 10.597 7.833 ( 8.240 3.116 5.891) 10.597 7.870 ( 6.113 -2.079 -7.937) 10.231 7.870 ( 6.113 -2.079 7.937) 10.231 8.335 ( -3.181 6.876 -6.510) 9.989 8.335 ( -3.181 6.876 6.510) 9.989 8.573 ( -3.319 -2.672 -5.371) 6.856 8.573 ( -3.319 -2.672 5.371) 6.856 8.864 ( -1.875 5.833 -1.451) 6.297 8.864 ( -1.875 5.833 1.451) 6.297 9.158 ( -0.910 0.958 -1.326) 1.872 9.158 ( -0.910 0.958 1.326) 1.872 9.618 ( 0.657 -2.628 -5.236) 5.895 9.618 ( 0.657 -2.628 5.236) 5.895 10.026 ( -7.415 -0.581 -6.114) 9.629 10.026 ( -7.415 -0.581 6.114) 9.629 10.343 ( 1.325 0.899 -2.092) 2.634 10.343 ( 1.325 0.899 2.092) 2.634 10.540 ( 6.990 -9.321 -4.161) 12.371 10.540 ( 6.990 -9.321 4.161) 12.371 11.121 ( -1.109 -15.890 -4.199) 16.473 11.121 ( -1.109 -15.890 4.199) 16.473 11.427 ( -5.111 -22.500 -2.303) 23.187 11.427 ( -5.111 -22.500 2.303) 23.187 14.097 ( 2.836 0.093 -2.893) 4.052 14.097 ( 2.836 0.093 2.893) 4.052 14.601 ( 1.263 -3.041 -9.530) 10.083 14.601 ( 1.263 -3.041 9.530) 10.083 15.007 ( -2.248 -13.411 -3.911) 14.149 15.007 ( -2.248 -13.411 3.911) 14.149 15.219 ( -1.539 -17.761 -1.630) 17.902 15.219 ( -1.539 -17.761 1.630) 17.902 ======================= Grid point 184 (60/72) ======================= q-point: ( 0.40 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 6.467 8.727 -2.534) 11.154 1.586 ( 6.467 8.727 2.534) 11.154 1.792 ( -2.734 10.087 -4.337) 11.315 1.792 ( -2.734 10.087 4.337) 11.315 1.968 ( 1.134 10.981 -5.753) 12.449 1.968 ( 1.134 10.981 5.753) 12.449 2.160 ( -7.743 10.402 -7.168) 14.817 2.160 ( -7.743 10.402 7.168) 14.817 2.586 ( 8.733 4.772 -1.901) 10.132 2.586 ( 8.733 4.772 1.901) 10.132 2.679 ( 6.106 12.488 -4.966) 14.761 2.679 ( 6.106 12.488 4.966) 14.761 2.732 ( -0.612 14.252 -3.039) 14.585 2.732 ( -0.612 14.252 3.039) 14.585 2.827 ( -5.166 7.655 -2.126) 9.477 2.827 ( -5.166 7.655 2.126) 9.477 3.024 ( -0.801 2.567 -3.326) 4.277 3.024 ( -0.801 2.567 3.326) 4.277 3.157 ( -5.885 3.436 -7.529) 10.155 3.157 ( -5.885 3.436 7.529) 10.155 3.584 ( 2.933 17.380 -4.043) 18.083 3.584 ( 2.933 17.380 4.043) 18.083 3.757 ( -2.977 14.985 -3.439) 15.660 3.757 ( -2.977 14.985 3.439) 15.660 3.915 ( 6.727 19.755 -5.152) 21.496 3.915 ( 6.727 19.755 5.152) 21.496 4.050 ( -3.970 17.337 -1.999) 17.898 4.050 ( -3.970 17.337 1.999) 17.898 4.167 ( -5.081 10.669 -6.205) 13.347 4.167 ( -5.081 10.669 6.205) 13.347 4.210 ( -1.363 2.763 -3.655) 4.780 4.210 ( -1.363 2.763 3.655) 4.780 4.619 ( 1.102 14.957 -1.421) 15.065 4.619 ( 1.102 14.957 1.421) 15.065 5.067 ( 3.274 6.497 -1.577) 7.445 5.067 ( 3.274 6.497 1.577) 7.445 5.214 ( -0.970 2.291 -2.371) 3.436 5.214 ( -0.970 2.291 2.371) 3.436 5.323 ( -0.162 -4.373 -1.981) 4.803 5.323 ( -0.162 -4.373 1.981) 4.803 6.476 ( 0.508 -0.990 -0.668) 1.298 6.476 ( 0.508 -0.990 0.668) 1.298 6.613 ( 6.744 -1.421 -3.687) 7.816 6.613 ( 6.744 -1.421 3.687) 7.816 6.787 ( -7.094 1.739 -4.625) 8.646 6.787 ( -7.094 1.739 4.625) 8.646 6.911 ( 2.494 2.160 -1.298) 3.546 6.911 ( 2.494 2.160 1.298) 3.546 7.446 ( 1.523 3.150 -0.916) 3.617 7.446 ( 1.523 3.150 0.916) 3.617 7.485 ( -1.978 2.173 -0.644) 3.008 7.485 ( -1.978 2.173 0.644) 3.008 7.905 ( 2.032 -4.329 -2.828) 5.556 7.905 ( 2.032 -4.329 2.828) 5.556 8.064 ( 8.910 6.034 -4.585) 11.697 8.064 ( 8.910 6.034 4.585) 11.697 8.268 ( -3.161 6.163 -3.813) 7.907 8.268 ( -3.161 6.163 3.813) 7.907 8.508 ( -2.860 -4.762 -1.962) 5.891 8.508 ( -2.860 -4.762 1.962) 5.891 8.788 ( -4.185 3.481 -1.895) 5.764 8.788 ( -4.185 3.481 1.895) 5.764 9.173 ( 1.509 -0.704 -0.982) 1.933 9.173 ( 1.509 -0.704 0.982) 1.933 9.669 ( 4.987 0.785 -4.211) 6.574 9.669 ( 4.987 0.785 4.211) 6.574 9.846 ( -9.823 1.470 -0.714) 9.958 9.846 ( -9.823 1.470 0.714) 9.958 10.372 ( 1.106 -0.222 -1.044) 1.537 10.372 ( 1.106 -0.222 1.044) 1.537 10.684 ( 6.210 -2.798 -2.713) 7.332 10.684 ( 6.210 -2.798 2.713) 7.332 11.086 ( -2.275 -21.970 -3.353) 22.341 11.086 ( -2.275 -21.970 3.353) 22.341 11.331 ( -3.547 -23.236 -1.952) 23.587 11.331 ( -3.547 -23.236 1.952) 23.587 14.149 ( 1.873 -0.831 -1.132) 2.341 14.149 ( 1.873 -0.831 1.132) 2.341 14.632 ( 1.551 -2.541 -4.577) 5.459 14.632 ( 1.551 -2.541 4.577) 5.459 14.947 ( -2.911 -13.061 -2.608) 13.633 14.947 ( -2.911 -13.061 2.608) 13.633 15.201 ( -0.297 -16.443 -0.857) 16.468 15.201 ( -0.297 -16.443 0.857) 16.468 ======================= Grid point 190 (61/72) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 0.000 11.592 -1.598) 11.702 1.698 ( 0.000 11.592 1.598) 11.702 2.078 ( 0.000 8.623 -2.187) 8.896 2.078 ( 0.000 8.623 2.187) 8.896 2.113 ( 0.000 3.501 -1.022) 3.647 2.113 ( 0.000 3.501 1.022) 3.647 2.215 ( 0.000 1.704 -1.920) 2.567 2.215 ( 0.000 1.704 1.920) 2.567 2.536 ( 0.000 12.479 -4.936) 13.420 2.536 ( 0.000 12.479 4.936) 13.420 2.848 ( 0.000 8.362 -8.494) 11.919 2.848 ( 0.000 8.362 8.494) 11.919 2.947 ( 0.000 5.239 -9.962) 11.255 2.947 ( 0.000 5.239 9.962) 11.255 3.162 ( 0.000 12.753 -1.722) 12.869 3.162 ( 0.000 12.753 1.722) 12.869 3.315 ( 0.000 6.022 -10.870) 12.426 3.315 ( 0.000 6.022 10.870) 12.426 3.409 ( 0.000 -0.266 -7.357) 7.362 3.409 ( 0.000 -0.266 7.357) 7.362 3.496 ( 0.000 7.586 -6.525) 10.006 3.496 ( 0.000 7.586 6.525) 10.006 4.053 ( 0.000 2.187 -6.142) 6.519 4.053 ( 0.000 2.187 6.142) 6.519 4.104 ( 0.000 -2.725 -11.702) 12.015 4.104 ( 0.000 -2.725 11.702) 12.015 4.184 ( 0.000 8.525 -3.875) 9.364 4.184 ( 0.000 8.525 3.875) 9.364 4.428 ( 0.000 10.779 -6.990) 12.847 4.428 ( 0.000 10.779 6.990) 12.847 4.609 ( 0.000 23.295 -1.397) 23.337 4.609 ( 0.000 23.295 1.397) 23.337 4.826 ( 0.000 4.972 -6.456) 8.148 4.826 ( 0.000 4.972 6.456) 8.148 5.061 ( 0.000 10.550 -4.675) 11.540 5.061 ( 0.000 10.550 4.675) 11.540 5.360 ( 0.000 10.813 -3.272) 11.297 5.360 ( 0.000 10.813 3.272) 11.297 5.494 ( 0.000 14.808 -1.386) 14.873 5.494 ( 0.000 14.808 1.386) 14.873 6.379 ( 0.000 0.441 -3.639) 3.666 6.379 ( 0.000 0.441 3.639) 3.666 6.470 ( 0.000 0.541 -6.424) 6.447 6.470 ( 0.000 0.541 6.424) 6.447 6.797 ( 0.000 -3.300 -0.256) 3.310 6.797 ( 0.000 -3.300 0.256) 3.310 6.993 ( 0.000 1.776 -0.188) 1.786 6.993 ( 0.000 1.776 0.188) 1.786 7.512 ( 0.000 0.086 -7.828) 7.829 7.512 ( 0.000 0.086 7.828) 7.829 7.557 ( 0.000 -4.329 -6.614) 7.905 7.557 ( 0.000 -4.329 6.614) 7.905 7.569 ( 0.000 -5.953 -6.726) 8.982 7.569 ( 0.000 -5.953 6.726) 8.982 7.847 ( 0.000 1.840 -1.531) 2.394 7.847 ( 0.000 1.840 1.531) 2.394 8.503 ( 0.000 5.816 -7.935) 9.838 8.503 ( 0.000 5.816 7.935) 9.838 8.624 ( 0.000 1.436 -7.394) 7.532 8.624 ( 0.000 1.436 7.394) 7.532 9.007 ( 0.000 5.993 -3.249) 6.817 9.007 ( 0.000 5.993 3.249) 6.817 9.181 ( 0.000 -0.461 -5.105) 5.126 9.181 ( 0.000 -0.461 5.105) 5.126 9.610 ( 0.000 1.486 -4.776) 5.002 9.610 ( 0.000 1.486 4.776) 5.002 9.910 ( 0.000 -20.097 -11.525) 23.167 9.910 ( 0.000 -20.097 11.525) 23.167 10.180 ( 0.000 -2.382 -3.466) 4.206 10.180 ( 0.000 -2.382 3.466) 4.206 10.434 ( 0.000 -0.849 -4.954) 5.026 10.434 ( 0.000 -0.849 4.954) 5.026 10.893 ( 0.000 -14.863 -1.020) 14.898 10.893 ( 0.000 -14.863 1.020) 14.898 11.048 ( 0.000 -18.135 -6.675) 19.324 11.048 ( 0.000 -18.135 6.675) 19.324 14.064 ( 0.000 -0.906 -5.762) 5.833 14.064 ( 0.000 -0.906 5.762) 5.833 14.511 ( 0.000 -4.529 -8.229) 9.394 14.511 ( 0.000 -4.529 8.229) 9.394 14.746 ( 0.000 -15.077 -2.364) 15.261 14.746 ( 0.000 -15.077 2.364) 15.261 14.971 ( 0.000 -8.041 -2.926) 8.557 14.971 ( 0.000 -8.041 2.926) 8.557 ======================= Grid point 192 (62/72) ======================= q-point: ( 0.20 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 1.821 11.116 -0.792) 11.292 1.715 ( 1.821 11.116 0.792) 11.292 2.037 ( -3.476 6.319 -3.539) 8.033 2.037 ( -3.476 6.319 3.539) 8.033 2.115 ( 1.179 7.413 -2.266) 7.841 2.115 ( 1.179 7.413 2.266) 7.841 2.307 ( 6.315 0.552 -4.442) 7.741 2.307 ( 6.315 0.552 4.442) 7.741 2.547 ( 0.649 11.146 -4.240) 11.943 2.547 ( 0.649 11.146 4.240) 11.943 2.788 ( -0.616 6.231 -11.012) 12.668 2.788 ( -0.616 6.231 11.012) 12.668 3.003 ( -1.201 5.460 -6.271) 8.401 3.003 ( -1.201 5.460 6.271) 8.401 3.090 ( -3.043 12.949 -2.740) 13.581 3.090 ( -3.043 12.949 2.740) 13.581 3.254 ( -6.414 5.013 -9.133) 12.234 3.254 ( -6.414 5.013 9.133) 12.234 3.343 ( -2.449 9.522 -5.797) 11.413 3.343 ( -2.449 9.522 5.797) 11.413 3.625 ( 7.875 2.140 -4.086) 9.127 3.625 ( 7.875 2.140 4.086) 9.127 3.986 ( -5.835 1.716 -1.143) 6.188 3.986 ( -5.835 1.716 1.143) 6.188 4.099 ( -0.198 -3.796 -6.083) 7.173 4.099 ( -0.198 -3.796 6.083) 7.173 4.194 ( 0.399 6.649 -5.451) 8.607 4.194 ( 0.399 6.649 5.451) 8.607 4.442 ( 1.141 17.664 -6.231) 18.766 4.442 ( 1.141 17.664 6.231) 18.766 4.584 ( -1.816 20.191 -1.551) 20.331 4.584 ( -1.816 20.191 1.551) 20.331 4.890 ( 5.273 7.475 -5.945) 10.910 4.890 ( 5.273 7.475 5.945) 10.910 5.059 ( -0.070 7.024 -4.013) 8.090 5.059 ( -0.070 7.024 4.013) 8.090 5.356 ( -0.297 12.113 -3.016) 12.486 5.356 ( -0.297 12.113 3.016) 12.486 5.486 ( -0.898 15.381 -0.945) 15.437 5.486 ( -0.898 15.381 0.945) 15.437 6.409 ( 2.404 -1.319 -3.768) 4.660 6.409 ( 2.404 -1.319 3.768) 4.660 6.501 ( 3.253 0.575 -5.931) 6.789 6.501 ( 3.253 0.575 5.931) 6.789 6.847 ( 4.886 -1.471 -2.185) 5.551 6.847 ( 4.886 -1.471 2.185) 5.551 6.939 ( -5.086 1.569 -4.003) 6.660 6.939 ( -5.086 1.569 4.003) 6.660 7.455 ( -1.968 1.226 -2.254) 3.233 7.455 ( -1.968 1.226 2.254) 3.233 7.530 ( -0.971 -2.488 -0.844) 2.801 7.530 ( -0.971 -2.488 0.844) 2.801 7.688 ( 5.394 -10.986 -5.734) 13.515 7.688 ( 5.394 -10.986 5.734) 13.515 7.919 ( 8.105 3.316 -0.914) 8.805 7.919 ( 8.105 3.316 0.914) 8.805 8.474 ( -3.468 1.960 -6.760) 7.846 8.474 ( -3.468 1.960 6.760) 7.846 8.544 ( -7.015 2.200 -5.230) 9.022 8.544 ( -7.015 2.200 5.230) 9.022 8.977 ( -3.145 5.828 -3.658) 7.566 8.977 ( -3.145 5.828 3.658) 7.566 9.175 ( -0.363 0.868 -3.233) 3.367 9.175 ( -0.363 0.868 3.233) 3.367 9.635 ( 2.919 3.142 -5.979) 7.358 9.635 ( 2.919 3.142 5.979) 7.358 9.931 ( 0.557 -13.235 -9.407) 16.247 9.931 ( 0.557 -13.235 9.407) 16.247 10.212 ( 3.416 -7.976 -5.463) 10.253 10.212 ( 3.416 -7.976 5.463) 10.253 10.430 ( 0.478 -1.997 -4.760) 5.184 10.430 ( 0.478 -1.997 4.760) 5.184 10.854 ( -4.572 -17.368 -2.779) 18.174 10.854 ( -4.572 -17.368 2.779) 18.174 11.003 ( -3.830 -15.830 -5.318) 17.133 11.003 ( -3.830 -15.830 5.318) 17.133 14.082 ( 1.635 -1.679 -4.646) 5.204 14.082 ( 1.635 -1.679 4.646) 5.204 14.516 ( 0.628 -5.388 -5.817) 7.954 14.516 ( 0.628 -5.388 5.817) 7.954 14.749 ( -0.105 -13.394 -4.304) 14.069 14.749 ( -0.105 -13.394 4.304) 14.069 14.959 ( -0.925 -7.791 -3.429) 8.562 14.959 ( -0.925 -7.791 3.429) 8.562 ======================= Grid point 194 (63/72) ======================= q-point: ( 0.40 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 2.570 8.893 -0.224) 9.259 1.762 ( 2.570 8.893 0.224) 9.259 1.960 ( -3.689 7.016 -1.556) 8.078 1.960 ( -3.689 7.016 1.556) 8.078 2.179 ( 5.080 9.600 -4.567) 11.782 2.179 ( 5.080 9.600 4.567) 11.782 2.315 ( -5.022 4.859 -7.762) 10.444 2.315 ( -5.022 4.859 7.762) 10.444 2.634 ( 9.302 4.042 -1.975) 10.332 2.634 ( 9.302 4.042 1.975) 10.332 2.830 ( -8.724 4.910 -4.111) 10.822 2.830 ( -8.724 4.910 4.111) 10.822 2.897 ( 7.071 4.023 -8.215) 11.561 2.897 ( 7.071 4.023 8.215) 11.561 3.082 ( -7.827 8.396 -5.767) 12.846 3.082 ( -7.827 8.396 5.767) 12.846 3.139 ( 0.139 13.604 -2.824) 13.895 3.139 ( 0.139 13.604 2.824) 13.895 3.305 ( -1.475 11.045 -3.122) 11.573 3.305 ( -1.475 11.045 3.122) 11.573 3.736 ( 3.307 1.763 -3.285) 4.983 3.736 ( 3.307 1.763 3.285) 4.983 3.885 ( -3.525 0.760 -4.402) 5.690 3.885 ( -3.525 0.760 4.402) 5.690 4.109 ( 1.015 -3.988 -5.104) 6.556 4.109 ( 1.015 -3.988 5.104) 6.556 4.183 ( -1.206 5.694 -5.359) 7.912 4.183 ( -1.206 5.694 5.359) 7.912 4.462 ( 0.772 21.003 -3.703) 21.341 4.462 ( 0.772 21.003 3.703) 21.341 4.560 ( -0.671 21.391 -2.376) 21.532 4.560 ( -0.671 21.391 2.376) 21.532 4.965 ( 1.779 13.489 -3.866) 14.144 4.965 ( 1.779 13.489 3.866) 14.144 5.069 ( 1.042 -3.444 -2.654) 4.472 5.069 ( 1.042 -3.444 2.654) 4.472 5.352 ( -0.050 15.154 -1.429) 15.221 5.352 ( -0.050 15.154 1.429) 15.221 5.466 ( -0.837 16.178 -0.361) 16.204 5.466 ( -0.837 16.178 0.361) 16.204 6.441 ( 0.830 -2.448 -1.403) 2.942 6.441 ( 0.830 -2.448 1.403) 2.942 6.580 ( 3.972 -1.618 -2.767) 5.104 6.580 ( 3.972 -1.618 2.767) 5.104 6.832 ( -4.572 3.384 -3.555) 6.708 6.832 ( -4.572 3.384 3.555) 6.708 6.945 ( 3.454 1.152 -0.822) 3.733 6.945 ( 3.454 1.152 0.822) 3.733 7.453 ( 1.330 -0.245 -1.207) 1.813 7.453 ( 1.330 -0.245 1.207) 1.813 7.514 ( -1.077 -0.464 -1.086) 1.599 7.514 ( -1.077 -0.464 1.086) 1.599 7.738 ( 0.736 -10.827 -1.332) 10.934 7.738 ( 0.736 -10.827 1.332) 10.934 8.114 ( 9.771 -0.489 -4.135) 10.621 8.114 ( 9.771 -0.489 4.135) 10.621 8.375 ( -4.478 -2.199 -6.268) 8.011 8.375 ( -4.478 -2.199 6.268) 8.011 8.420 ( -6.067 1.741 -4.189) 7.575 8.420 ( -6.067 1.741 4.189) 7.575 8.909 ( -2.831 8.665 -2.392) 9.424 8.909 ( -2.831 8.665 2.392) 9.424 9.175 ( 0.215 0.661 -0.887) 1.127 9.175 ( 0.215 0.661 0.887) 1.127 9.725 ( 6.188 4.150 -5.135) 9.049 9.725 ( 6.188 4.150 5.135) 9.049 9.878 ( -5.650 0.213 -1.208) 5.782 9.878 ( -5.650 0.213 1.208) 5.782 10.282 ( 2.465 -12.039 -3.404) 12.751 10.282 ( 2.465 -12.039 3.404) 12.751 10.499 ( 7.216 -11.809 -4.027) 14.414 10.499 ( 7.216 -11.809 4.027) 14.414 10.711 ( -9.525 -18.278 -3.893) 20.975 10.711 ( -9.525 -18.278 3.893) 20.975 10.949 ( -1.436 -13.052 -1.865) 13.262 10.949 ( -1.436 -13.052 1.865) 13.262 14.112 ( 1.099 -2.741 -1.780) 3.448 14.112 ( 1.099 -2.741 1.780) 3.448 14.533 ( 0.800 -8.177 -1.890) 8.430 14.533 ( 0.800 -8.177 1.890) 8.430 14.734 ( -1.001 -8.456 -2.656) 8.920 14.734 ( -1.001 -8.456 2.656) 8.920 14.949 ( -0.139 -8.391 -1.750) 8.573 14.949 ( -0.139 -8.391 1.750) 8.573 ======================= Grid point 200 (64/72) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 0.000 8.498 -0.713) 8.528 1.895 ( 0.000 8.498 0.713) 8.528 2.091 ( 0.000 -0.371 -0.551) 0.664 2.091 ( 0.000 -0.371 0.551) 0.664 2.211 ( 0.000 2.448 -1.571) 2.909 2.211 ( 0.000 2.448 1.571) 2.909 2.308 ( 0.000 5.145 -1.389) 5.329 2.308 ( 0.000 5.145 1.389) 5.329 2.761 ( 0.000 10.130 -5.057) 11.323 2.761 ( 0.000 10.130 5.057) 11.323 2.980 ( 0.000 3.902 -6.257) 7.374 2.980 ( 0.000 3.902 6.257) 7.374 3.012 ( 0.000 4.287 -8.981) 9.952 3.012 ( 0.000 4.287 8.981) 9.952 3.299 ( 0.000 1.171 -1.433) 1.851 3.299 ( 0.000 1.171 1.433) 1.851 3.388 ( 0.000 -1.053 -1.637) 1.946 3.388 ( 0.000 -1.053 1.637) 1.946 3.466 ( 0.000 7.820 -4.235) 8.893 3.466 ( 0.000 7.820 4.235) 8.893 3.644 ( 0.000 7.711 -1.551) 7.866 3.644 ( 0.000 7.711 1.551) 7.866 4.019 ( 0.000 -0.331 -2.715) 2.735 4.019 ( 0.000 -0.331 2.715) 2.735 4.044 ( 0.000 -4.513 -4.938) 6.690 4.044 ( 0.000 -4.513 4.938) 6.690 4.245 ( 0.000 1.297 -1.221) 1.781 4.245 ( 0.000 1.297 1.221) 1.781 4.579 ( 0.000 -2.106 -3.871) 4.407 4.579 ( 0.000 -2.106 3.871) 4.407 4.901 ( 0.000 8.218 -3.735) 9.027 4.901 ( 0.000 8.218 3.735) 9.027 5.037 ( 0.000 14.783 -1.879) 14.902 5.037 ( 0.000 14.783 1.879) 14.902 5.247 ( 0.000 12.286 -1.606) 12.390 5.247 ( 0.000 12.286 1.606) 12.390 5.671 ( 0.000 16.663 -1.991) 16.782 5.671 ( 0.000 16.663 1.991) 16.782 5.772 ( 0.000 11.970 -0.781) 11.996 5.772 ( 0.000 11.970 0.781) 11.996 6.415 ( 0.000 3.292 -2.720) 4.271 6.415 ( 0.000 3.292 2.720) 4.271 6.516 ( 0.000 3.963 -3.720) 5.436 6.516 ( 0.000 3.963 3.720) 5.436 6.728 ( 0.000 -2.953 -1.312) 3.231 6.728 ( 0.000 -2.953 1.312) 3.231 7.016 ( 0.000 -0.455 -0.547) 0.712 7.016 ( 0.000 -0.455 0.547) 0.712 7.364 ( 0.000 -7.770 -7.888) 11.072 7.364 ( 0.000 -7.770 7.888) 11.072 7.441 ( 0.000 -5.581 -3.855) 6.783 7.441 ( 0.000 -5.581 3.855) 6.783 7.625 ( 0.000 5.126 -7.018) 8.691 7.625 ( 0.000 5.126 7.018) 8.691 7.911 ( 0.000 4.745 -2.985) 5.606 7.911 ( 0.000 4.745 2.985) 5.606 8.537 ( 0.000 -2.806 -10.834) 11.191 8.537 ( 0.000 -2.806 10.834) 11.191 8.632 ( 0.000 -1.039 -8.245) 8.310 8.632 ( 0.000 -1.039 8.245) 8.310 9.095 ( 0.000 -1.775 -0.192) 1.786 9.095 ( 0.000 -1.775 0.192) 1.786 9.115 ( 0.000 -3.160 -5.314) 6.183 9.115 ( 0.000 -3.160 5.314) 6.183 9.566 ( 0.000 -4.323 -5.568) 7.049 9.566 ( 0.000 -4.323 5.568) 7.049 9.692 ( 0.000 0.735 -4.072) 4.138 9.692 ( 0.000 0.735 4.072) 4.138 10.129 ( 0.000 -8.929 -0.862) 8.970 10.129 ( 0.000 -8.929 0.862) 8.970 10.340 ( 0.000 -7.473 -11.278) 13.530 10.340 ( 0.000 -7.473 11.278) 13.530 10.532 ( 0.000 -13.594 -4.153) 14.214 10.532 ( 0.000 -13.594 4.153) 14.214 10.867 ( 0.000 -5.257 -6.419) 8.297 10.867 ( 0.000 -5.257 6.419) 8.297 14.027 ( 0.000 -2.929 -6.821) 7.423 14.027 ( 0.000 -2.929 6.821) 7.423 14.427 ( 0.000 -5.463 -0.795) 5.520 14.427 ( 0.000 -5.463 0.795) 5.520 14.495 ( 0.000 -7.996 -4.635) 9.243 14.495 ( 0.000 -7.996 4.635) 9.243 14.889 ( 0.000 -1.683 -2.711) 3.191 14.889 ( 0.000 -1.683 2.711) 3.191 ======================= Grid point 202 (65/72) ======================= q-point: ( 0.20 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 0.736 8.149 -0.371) 8.190 1.903 ( 0.736 8.149 0.371) 8.190 2.081 ( -0.803 0.813 -0.999) 1.518 2.081 ( -0.803 0.813 0.999) 1.518 2.251 ( 2.989 3.909 -2.836) 5.679 2.251 ( 2.989 3.909 2.836) 5.679 2.324 ( 1.982 1.653 -1.634) 3.055 2.324 ( 1.982 1.653 1.634) 3.055 2.760 ( -1.582 9.923 -3.348) 10.591 2.760 ( -1.582 9.923 3.348) 10.591 2.891 ( -0.080 4.716 -8.822) 10.004 2.891 ( -0.080 4.716 8.822) 10.004 3.080 ( -2.530 4.344 -6.747) 8.414 3.080 ( -2.530 4.344 6.747) 8.414 3.268 ( -1.200 4.402 -2.561) 5.232 3.268 ( -1.200 4.402 2.561) 5.232 3.322 ( -1.933 1.654 -8.425) 8.800 3.322 ( -1.933 1.654 8.425) 8.800 3.530 ( 1.165 7.586 -3.863) 8.592 3.530 ( 1.165 7.586 3.863) 8.592 3.665 ( 3.360 3.447 -3.879) 6.182 3.665 ( 3.360 3.447 3.879) 6.182 3.971 ( -5.530 -1.327 -1.620) 5.914 3.971 ( -5.530 -1.327 1.620) 5.914 4.031 ( 0.252 -1.859 -4.439) 4.820 4.031 ( 0.252 -1.859 4.439) 4.820 4.251 ( 0.453 1.448 -3.135) 3.483 4.251 ( 0.453 1.448 3.135) 3.483 4.634 ( 4.590 -3.649 -3.028) 6.600 4.634 ( 4.590 -3.649 3.028) 6.600 4.828 ( -4.968 8.023 -4.117) 10.295 4.828 ( -4.968 8.023 4.117) 10.295 5.103 ( 4.473 14.642 -2.670) 15.541 5.103 ( 4.473 14.642 2.670) 15.541 5.235 ( -1.152 12.716 -1.973) 12.919 5.235 ( -1.152 12.716 1.973) 12.919 5.688 ( 1.675 17.313 -1.861) 17.493 5.688 ( 1.675 17.313 1.861) 17.493 5.779 ( 0.483 13.029 -0.332) 13.042 5.779 ( 0.483 13.029 0.332) 13.042 6.399 ( -0.987 0.516 -2.792) 3.006 6.399 ( -0.987 0.516 2.792) 3.006 6.533 ( 1.665 2.635 -3.162) 4.440 6.533 ( 1.665 2.635 3.162) 4.440 6.815 ( 7.657 -1.130 -0.886) 7.791 6.815 ( 7.657 -1.130 0.886) 7.791 6.976 ( -3.018 1.630 -3.068) 4.602 6.976 ( -3.018 1.630 3.068) 4.602 7.425 ( 3.869 -7.523 -4.982) 9.818 7.425 ( 3.869 -7.523 4.982) 9.818 7.444 ( 0.904 -4.305 -0.496) 4.427 7.444 ( 0.904 -4.305 0.496) 4.427 7.568 ( -3.650 1.496 -5.999) 7.180 7.568 ( -3.650 1.496 5.999) 7.180 7.987 ( 6.087 4.091 -2.352) 7.702 7.987 ( 6.087 4.091 2.352) 7.702 8.394 ( -11.162 -7.178 -3.459) 13.715 8.394 ( -11.162 -7.178 3.459) 13.715 8.629 ( -2.653 3.750 -1.548) 4.848 8.629 ( -2.653 3.750 1.548) 4.848 9.066 ( -0.042 0.453 -2.417) 2.460 9.066 ( -0.042 0.453 2.417) 2.460 9.169 ( 1.542 -1.261 -2.334) 3.068 9.169 ( 1.542 -1.261 2.334) 3.068 9.603 ( 4.552 -10.451 -3.560) 11.942 9.603 ( 4.552 -10.451 3.560) 11.942 9.728 ( 3.555 2.640 -6.474) 7.843 9.728 ( 3.555 2.640 6.474) 7.843 10.118 ( -1.528 -9.630 -4.384) 10.690 10.118 ( -1.528 -9.630 4.384) 10.690 10.310 ( -3.270 -8.278 -8.727) 12.466 10.310 ( -3.270 -8.278 8.727) 12.466 10.515 ( -1.305 -10.253 -4.260) 11.179 10.515 ( -1.305 -10.253 4.260) 11.179 10.823 ( -4.067 -6.650 -6.465) 10.127 10.823 ( -4.067 -6.650 6.465) 10.127 14.032 ( 0.727 -3.274 -5.295) 6.268 14.032 ( 0.727 -3.274 5.295) 6.268 14.389 ( -2.987 -7.941 -1.087) 8.553 14.389 ( -2.987 -7.941 1.087) 8.553 14.555 ( 4.874 -4.987 -6.837) 9.766 14.555 ( 4.874 -4.987 6.837) 9.766 14.880 ( -1.027 -1.739 -2.997) 3.614 14.880 ( -1.027 -1.739 2.997) 3.614 ======================= Grid point 204 (66/72) ======================= q-point: ( 0.40 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 0.485 6.807 -0.320) 6.832 1.916 ( 0.485 6.807 0.320) 6.832 2.065 ( -0.711 3.866 -0.685) 3.990 2.065 ( -0.711 3.866 0.685) 3.990 2.303 ( 2.663 2.746 -4.035) 5.560 2.303 ( 2.663 2.746 4.035) 5.560 2.353 ( -0.315 0.311 -5.076) 5.096 2.353 ( -0.315 0.311 5.076) 5.096 2.758 ( 3.462 7.352 -2.279) 8.439 2.758 ( 3.462 7.352 2.279) 8.439 2.905 ( -5.837 3.988 -6.014) 9.282 2.905 ( -5.837 3.988 6.014) 9.282 3.018 ( 4.195 8.658 -6.004) 11.340 3.018 ( 4.195 8.658 6.004) 11.340 3.179 ( -6.803 2.923 -5.017) 8.944 3.179 ( -6.803 2.923 5.017) 8.944 3.377 ( 3.875 7.553 -4.463) 9.591 3.377 ( 3.875 7.553 4.463) 9.591 3.503 ( -2.345 7.964 -3.114) 8.867 3.503 ( -2.345 7.964 3.114) 8.867 3.751 ( 4.524 0.912 -2.754) 5.374 3.751 ( 4.524 0.912 2.754) 5.374 3.866 ( -4.829 -1.534 -2.563) 5.678 3.866 ( -4.829 -1.534 2.563) 5.678 4.041 ( 0.557 -1.133 -2.219) 2.553 4.041 ( 0.557 -1.133 2.219) 2.553 4.253 ( -0.225 2.190 -2.243) 3.143 4.253 ( -0.225 2.190 2.243) 3.143 4.708 ( 2.695 -4.819 -2.371) 6.009 4.708 ( 2.695 -4.819 2.371) 6.009 4.757 ( -2.311 6.187 -3.033) 7.268 4.757 ( -2.311 6.187 3.033) 7.268 5.167 ( 1.947 15.657 -1.933) 15.895 5.167 ( 1.947 15.657 1.933) 15.895 5.213 ( -0.954 12.947 -1.763) 13.101 5.213 ( -0.954 12.947 1.763) 13.101 5.723 ( 1.603 18.480 -1.136) 18.584 5.723 ( 1.603 18.480 1.136) 18.584 5.780 ( -0.396 14.381 -0.501) 14.395 5.780 ( -0.396 14.381 0.501) 14.395 6.391 ( 0.005 -2.158 -1.391) 2.568 6.391 ( 0.005 -2.158 1.391) 2.568 6.564 ( 1.115 -0.008 -1.371) 1.767 6.564 ( 1.115 -0.008 1.371) 1.767 6.920 ( 0.268 4.880 -0.419) 4.906 6.920 ( 0.268 4.880 0.419) 4.906 6.956 ( 2.611 0.717 -0.817) 2.828 6.956 ( 2.611 0.717 0.817) 2.828 7.445 ( 1.776 -1.166 -0.802) 2.271 7.445 ( 1.776 -1.166 0.802) 2.271 7.480 ( -0.431 -2.998 -4.725) 5.613 7.480 ( -0.431 -2.998 4.725) 5.613 7.551 ( 1.200 -6.384 -2.386) 6.920 7.551 ( 1.200 -6.384 2.386) 6.920 8.053 ( -1.198 -5.313 -2.529) 6.005 8.053 ( -1.198 -5.313 2.529) 6.005 8.247 ( -1.148 -6.340 -0.215) 6.447 8.247 ( -1.148 -6.340 0.215) 6.447 8.544 ( -4.583 7.988 -1.418) 9.318 8.544 ( -4.583 7.988 1.418) 9.318 9.083 ( 1.054 7.233 -2.246) 7.647 9.083 ( 1.054 7.233 2.246) 7.647 9.163 ( -1.044 -2.465 -2.237) 3.488 9.163 ( -1.044 -2.465 2.237) 3.488 9.720 ( 5.654 -13.202 -1.932) 14.491 9.720 ( 5.654 -13.202 1.932) 14.491 9.804 ( 3.545 -1.851 -4.595) 6.091 9.804 ( 3.545 -1.851 4.595) 6.091 10.062 ( -3.730 -7.631 -3.119) 9.049 10.062 ( -3.730 -7.631 3.119) 9.049 10.234 ( -3.383 -9.759 -1.454) 10.431 10.234 ( -3.383 -9.759 1.454) 10.431 10.501 ( -0.157 -4.646 -2.871) 5.463 10.501 ( -0.157 -4.646 2.871) 5.463 10.751 ( -2.547 -9.597 -3.562) 10.549 10.751 ( -2.547 -9.597 3.562) 10.549 14.052 ( 1.013 -3.042 -2.089) 3.827 14.052 ( 1.013 -3.042 2.089) 3.827 14.336 ( -2.000 -10.626 -0.449) 10.822 14.336 ( -2.000 -10.626 0.449) 10.822 14.640 ( 3.150 -1.439 -3.533) 4.947 14.640 ( 3.150 -1.439 3.533) 4.947 14.855 ( -1.184 -2.626 -2.023) 3.520 14.855 ( -1.184 -2.626 2.023) 3.520 ======================= Grid point 210 (67/72) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 0.000 4.452 -0.925) 4.547 2.021 ( 0.000 4.452 0.925) 4.547 2.085 ( 0.000 -0.308 -0.916) 0.966 2.085 ( 0.000 -0.308 0.916) 0.966 2.262 ( 0.000 2.995 -0.791) 3.098 2.262 ( 0.000 2.995 0.791) 3.098 2.354 ( 0.000 -0.106 -1.593) 1.596 2.354 ( 0.000 -0.106 1.593) 1.596 2.919 ( 0.000 6.022 -2.958) 6.709 2.919 ( 0.000 6.022 2.958) 6.709 2.994 ( 0.000 -0.044 -1.867) 1.867 2.994 ( 0.000 -0.044 1.867) 1.867 3.123 ( 0.000 3.959 -0.622) 4.008 3.123 ( 0.000 3.959 0.622) 4.008 3.268 ( 0.000 -3.600 -0.969) 3.728 3.268 ( 0.000 -3.600 0.969) 3.728 3.376 ( 0.000 1.832 -0.518) 1.904 3.376 ( 0.000 1.832 0.518) 1.904 3.572 ( 0.000 2.075 -2.282) 3.084 3.572 ( 0.000 2.075 2.282) 3.084 3.799 ( 0.000 8.045 -0.961) 8.102 3.799 ( 0.000 8.045 0.961) 8.102 3.955 ( 0.000 -3.026 -2.439) 3.886 3.955 ( 0.000 -3.026 2.439) 3.886 4.040 ( 0.000 -0.045 -2.991) 2.992 4.040 ( 0.000 -0.045 2.991) 2.992 4.277 ( 0.000 2.404 -3.249) 4.042 4.277 ( 0.000 2.404 3.249) 4.042 4.475 ( 0.000 -6.047 -1.874) 6.331 4.475 ( 0.000 -6.047 1.874) 6.331 4.934 ( 0.000 -1.680 -0.266) 1.701 4.934 ( 0.000 -1.680 0.266) 1.701 5.313 ( 0.000 11.477 -0.266) 11.480 5.313 ( 0.000 11.477 0.266) 11.480 5.481 ( 0.000 9.092 -1.255) 9.178 5.481 ( 0.000 9.092 1.255) 9.178 5.917 ( 0.000 8.117 -1.473) 8.250 5.917 ( 0.000 8.117 1.473) 8.250 5.933 ( 0.000 5.038 -0.143) 5.040 5.933 ( 0.000 5.038 0.143) 5.040 6.498 ( 0.000 4.559 -2.021) 4.987 6.498 ( 0.000 4.559 2.021) 4.987 6.597 ( 0.000 3.864 -2.456) 4.579 6.597 ( 0.000 3.864 2.456) 4.579 6.694 ( 0.000 -1.182 -1.729) 2.095 6.694 ( 0.000 -1.182 1.729) 2.095 6.950 ( 0.000 -5.170 -0.524) 5.196 6.950 ( 0.000 -5.170 0.524) 5.196 7.281 ( 0.000 -1.120 -1.034) 1.524 7.281 ( 0.000 -1.120 1.034) 1.524 7.362 ( 0.000 -2.513 -3.815) 4.568 7.362 ( 0.000 -2.513 3.815) 4.568 7.733 ( 0.000 5.343 -6.320) 8.276 7.733 ( 0.000 5.343 6.320) 8.276 8.034 ( 0.000 7.801 -4.335) 8.924 8.034 ( 0.000 7.801 4.335) 8.924 8.404 ( 0.000 -9.290 -10.421) 13.961 8.404 ( 0.000 -9.290 10.421) 13.961 8.590 ( 0.000 -2.744 -10.291) 10.650 8.590 ( 0.000 -2.744 10.291) 10.650 8.944 ( 0.000 -5.394 -3.634) 6.504 8.944 ( 0.000 -5.394 3.634) 6.504 9.142 ( 0.000 -0.215 -0.810) 0.838 9.142 ( 0.000 -0.215 0.810) 0.838 9.595 ( 0.000 4.334 -5.393) 6.919 9.595 ( 0.000 4.334 5.393) 6.919 9.720 ( 0.000 0.817 -0.370) 0.897 9.720 ( 0.000 0.817 0.370) 0.897 9.803 ( 0.000 -16.386 -3.316) 16.718 9.803 ( 0.000 -16.386 3.316) 16.718 10.245 ( 0.000 -4.938 -4.300) 6.548 10.245 ( 0.000 -4.938 4.300) 6.548 10.418 ( 0.000 -0.278 -1.374) 1.402 10.418 ( 0.000 -0.278 1.374) 1.402 10.783 ( 0.000 -3.561 -4.492) 5.732 10.783 ( 0.000 -3.561 4.492) 5.732 13.965 ( 0.000 -2.910 -4.589) 5.434 13.965 ( 0.000 -2.910 4.589) 5.434 14.299 ( 0.000 -4.953 -1.837) 5.283 14.299 ( 0.000 -4.953 1.837) 5.283 14.446 ( 0.000 -0.200 -3.957) 3.962 14.446 ( 0.000 -0.200 3.957) 3.962 14.875 ( 0.000 -0.167 -1.797) 1.804 14.875 ( 0.000 -0.167 1.797) 1.804 ======================= Grid point 212 (68/72) ======================= q-point: ( 0.20 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 0.203 4.490 -1.263) 4.668 2.027 ( 0.203 4.490 1.263) 4.668 2.090 ( 0.755 0.133 -1.591) 1.766 2.090 ( 0.755 0.133 1.591) 1.766 2.290 ( 2.388 1.361 -1.187) 2.994 2.290 ( 2.388 1.361 1.187) 2.994 2.347 ( -0.598 -0.013 -0.639) 0.875 2.347 ( -0.598 -0.013 0.639) 0.875 2.912 ( -2.284 5.727 -1.511) 6.348 2.912 ( -2.284 5.727 1.511) 6.348 2.972 ( 1.419 3.539 -1.179) 3.991 2.972 ( 1.419 3.539 1.179) 3.991 3.159 ( 0.811 2.025 -5.020) 5.473 3.159 ( 0.811 2.025 5.020) 5.473 3.269 ( -1.281 -3.963 -4.794) 6.350 3.269 ( -1.281 -3.963 4.794) 6.350 3.353 ( 1.091 4.634 -4.266) 6.393 3.353 ( 1.091 4.634 4.266) 6.393 3.602 ( 1.615 -0.465 -4.179) 4.504 3.602 ( 1.615 -0.465 4.179) 4.504 3.777 ( -1.644 7.270 -1.986) 7.714 3.777 ( -1.644 7.270 1.986) 7.714 3.934 ( -2.764 -1.539 -0.689) 3.237 3.934 ( -2.764 -1.539 0.689) 3.237 4.043 ( 1.033 1.051 -4.696) 4.922 4.043 ( 1.033 1.051 4.696) 4.922 4.282 ( 0.254 1.778 -3.533) 3.963 4.282 ( 0.254 1.778 3.533) 3.963 4.512 ( 3.460 -6.080 -1.392) 7.132 4.512 ( 3.460 -6.080 1.392) 7.132 4.872 ( -5.370 -1.306 -1.738) 5.793 4.872 ( -5.370 -1.306 1.738) 5.793 5.364 ( 4.075 10.718 -1.717) 11.594 5.364 ( 4.075 10.718 1.717) 11.594 5.477 ( -0.436 9.434 -1.701) 9.596 5.477 ( -0.436 9.434 1.701) 9.596 5.940 ( 2.155 8.143 -1.620) 8.577 5.940 ( 2.155 8.143 1.620) 8.577 5.960 ( 2.336 5.705 -0.522) 6.187 5.960 ( 2.336 5.705 0.522) 6.187 6.439 ( -3.986 3.656 -1.221) 5.545 6.439 ( -3.986 3.656 1.221) 5.545 6.578 ( -1.294 0.656 -1.541) 2.116 6.578 ( -1.294 0.656 1.541) 2.116 6.810 ( 8.942 0.745 -0.436) 8.983 6.810 ( 8.942 0.745 0.436) 8.983 6.977 ( 2.763 -1.864 -0.436) 3.361 6.977 ( 2.763 -1.864 0.436) 3.361 7.308 ( 2.758 -2.559 -1.382) 4.008 7.308 ( 2.758 -2.559 1.382) 4.008 7.375 ( 1.364 -2.825 -1.998) 3.719 7.375 ( 1.364 -2.825 1.998) 3.719 7.638 ( -7.419 4.104 -5.095) 9.892 7.638 ( -7.419 4.104 5.095) 9.892 8.092 ( 1.255 6.119 -6.088) 8.723 8.092 ( 1.255 6.119 6.088) 8.723 8.248 ( -9.888 -5.754 -4.604) 12.332 8.248 ( -9.888 -5.754 4.604) 12.332 8.658 ( 3.295 -2.567 -4.269) 5.972 8.658 ( 3.295 -2.567 4.269) 5.972 8.946 ( 0.968 -6.025 -2.844) 6.733 8.946 ( 0.968 -6.025 2.844) 6.733 9.173 ( 2.655 -1.133 -2.424) 3.770 9.173 ( 2.655 -1.133 2.424) 3.770 9.524 ( -4.334 0.495 -2.780) 5.173 9.524 ( -4.334 0.495 2.780) 5.173 9.726 ( -3.454 -9.576 -4.837) 11.271 9.726 ( -3.454 -9.576 4.837) 11.271 9.867 ( 8.136 -2.431 -5.916) 10.350 9.867 ( 8.136 -2.431 5.916) 10.350 10.256 ( 0.521 -2.193 -4.298) 4.853 10.256 ( 0.521 -2.193 4.298) 4.853 10.409 ( -0.653 -1.434 -1.432) 2.129 10.409 ( -0.653 -1.434 1.432) 2.129 10.709 ( -7.105 -4.965 -5.495) 10.263 10.709 ( -7.105 -4.965 5.495) 10.263 13.969 ( 0.916 -2.766 -3.641) 4.664 13.969 ( 0.916 -2.766 3.641) 4.664 14.254 ( -4.282 -4.959 -1.107) 6.645 14.254 ( -4.282 -4.959 1.108) 6.645 14.520 ( 6.650 -0.051 -3.925) 7.722 14.520 ( 6.650 -0.051 3.925) 7.722 14.862 ( -1.534 -0.395 -1.937) 2.502 14.862 ( -1.534 -0.395 1.937) 2.502 ======================= Grid point 214 (69/72) ======================= q-point: ( 0.40 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( -0.195 4.410 -0.502) 4.442 2.025 ( -0.195 4.410 0.502) 4.442 2.109 ( 0.851 0.669 -0.915) 1.417 2.109 ( 0.851 0.669 0.915) 1.417 2.314 ( -0.143 -0.088 -2.227) 2.233 2.314 ( -0.143 -0.088 2.227) 2.233 2.352 ( 1.005 -0.742 -1.195) 1.728 2.352 ( 1.005 -0.742 1.195) 1.728 2.881 ( -0.422 5.590 -1.837) 5.899 2.881 ( -0.422 5.590 1.837) 5.899 3.009 ( 0.977 4.993 -2.879) 5.846 3.009 ( 0.977 4.993 2.879) 5.846 3.147 ( -0.675 1.267 -2.866) 3.205 3.147 ( -0.675 1.267 2.866) 3.205 3.224 ( -1.786 4.379 -2.875) 5.534 3.224 ( -1.786 4.379 2.875) 5.534 3.430 ( 4.197 0.303 -4.896) 6.456 3.430 ( 4.197 0.303 4.896) 6.456 3.593 ( -2.068 0.187 -4.430) 4.893 3.593 ( -2.068 0.187 4.430) 4.893 3.776 ( 1.875 2.316 -1.715) 3.438 3.776 ( 1.875 2.316 1.715) 3.438 3.861 ( -4.162 0.772 -1.938) 4.656 3.861 ( -4.162 0.772 1.938) 4.656 4.075 ( 1.569 3.740 -2.751) 4.901 4.075 ( 1.569 3.740 2.751) 4.901 4.277 ( -0.572 -0.537 -2.114) 2.255 4.277 ( -0.572 -0.537 2.114) 2.255 4.587 ( 3.575 -3.922 -0.904) 5.383 4.587 ( 3.575 -3.922 0.904) 5.383 4.774 ( -4.066 -2.929 -1.386) 5.199 4.774 ( -4.066 -2.929 1.386) 5.199 5.429 ( 2.423 10.249 -2.023) 10.724 5.429 ( 2.423 10.249 2.023) 10.724 5.465 ( -0.843 10.110 -1.989) 10.339 5.465 ( -0.843 10.110 1.989) 10.339 5.981 ( 1.661 7.765 -1.378) 8.059 5.981 ( 1.661 7.765 1.378) 8.059 5.997 ( 1.037 7.594 -0.882) 7.715 5.997 ( 1.037 7.594 0.882) 7.715 6.387 ( -1.319 2.341 -0.532) 2.739 6.387 ( -1.319 2.341 0.532) 2.739 6.556 ( -0.763 -1.952 -0.529) 2.162 6.556 ( -0.763 -1.952 0.529) 2.162 6.951 ( 4.737 1.729 -0.373) 5.057 6.951 ( 4.737 1.729 0.373) 5.057 7.032 ( 1.592 3.174 -0.815) 3.643 7.032 ( 1.592 3.174 0.815) 3.643 7.384 ( 3.980 -3.723 -2.846) 6.148 7.384 ( 3.980 -3.723 2.846) 6.148 7.418 ( 3.715 -1.552 -1.370) 4.253 7.418 ( 3.715 -1.552 1.370) 4.253 7.522 ( -3.824 0.998 -3.123) 5.038 7.522 ( -3.824 0.998 3.123) 5.038 7.907 ( -12.210 -9.270 -4.202) 15.895 7.907 ( -12.210 -9.270 4.202) 15.895 8.235 ( 2.175 6.634 -1.034) 7.058 8.235 ( 2.175 6.634 1.034) 7.058 8.682 ( -0.013 2.491 -1.206) 2.768 8.682 ( -0.013 2.491 1.206) 2.768 8.985 ( 2.145 -8.489 -1.555) 8.893 8.985 ( 2.145 -8.489 1.555) 8.893 9.213 ( 1.094 0.130 -1.004) 1.491 9.213 ( 1.094 0.130 1.004) 1.491 9.479 ( -0.357 -7.101 -1.647) 7.298 9.479 ( -0.357 -7.101 1.647) 7.298 9.640 ( -4.006 -10.392 -2.629) 11.444 9.640 ( -4.006 -10.392 2.629) 11.444 10.041 ( 8.918 4.635 -1.403) 10.148 10.041 ( 8.918 4.635 1.403) 10.148 10.224 ( -4.464 3.490 -1.478) 5.856 10.224 ( -4.464 3.490 1.478) 5.856 10.418 ( 1.766 -4.305 -3.708) 5.949 10.418 ( 1.766 -4.305 3.708) 5.949 10.564 ( -6.375 -9.045 -5.674) 12.436 10.564 ( -6.375 -9.045 5.674) 12.436 14.006 ( 2.504 -1.517 -1.849) 3.462 14.006 ( 2.504 -1.517 1.849) 3.462 14.164 ( -4.141 -6.468 -0.894) 7.732 14.164 ( -4.141 -6.468 0.894) 7.732 14.649 ( 5.688 1.596 -2.460) 6.399 14.649 ( 5.688 1.596 2.460) 6.399 14.816 ( -2.976 -1.690 -1.736) 3.838 14.816 ( -2.976 -1.690 1.736) 3.838 ======================= Grid point 220 (70/72) ======================= q-point: ( 0.00 -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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.069 ( 0.000 -0.000 -0.000) 0.000 2.069 ( 0.000 -0.000 0.000) 0.000 2.077 ( 0.000 0.000 -0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 -0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 -0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 -0.000 -0.000) 0.000 2.986 ( 0.000 -0.000 0.000) 0.000 2.990 ( 0.000 0.000 -0.000) 0.000 2.990 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 -0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 -0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 -0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 -0.000 -0.000) 0.000 3.921 ( 0.000 -0.000 0.000) 0.000 3.923 ( 0.000 0.000 -0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.007 ( 0.000 0.000 0.000) 0.000 4.322 ( 0.000 -0.000 -0.000) 0.000 4.322 ( 0.000 -0.000 0.000) 0.000 4.396 ( 0.000 0.000 -0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 4.911 ( 0.000 0.000 -0.000) 0.000 4.911 ( 0.000 0.000 0.000) 0.000 5.430 ( 0.000 0.000 -0.000) 0.000 5.430 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 -0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.979 ( 0.000 0.000 -0.000) 0.000 5.979 ( 0.000 0.000 0.000) 0.000 5.995 ( 0.000 0.000 -0.000) 0.000 5.995 ( 0.000 0.000 0.000) 0.000 6.559 ( 0.000 0.000 -0.000) 0.000 6.559 ( 0.000 0.000 0.000) 0.000 6.632 ( 0.000 0.000 -0.000) 0.000 6.632 ( 0.000 0.000 0.000) 0.000 6.678 ( 0.000 0.000 -0.000) 0.000 6.678 ( 0.000 0.000 0.000) 0.000 6.889 ( 0.000 0.000 -0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 7.280 ( 0.000 0.000 -0.000) 0.000 7.280 ( 0.000 0.000 0.000) 0.000 7.336 ( 0.000 0.000 -0.000) 0.000 7.336 ( 0.000 0.000 0.000) 0.000 7.794 ( 0.000 0.000 0.000) 0.000 7.794 ( 0.000 0.000 0.000) 0.000 8.157 ( 0.000 0.000 0.000) 0.000 8.157 ( 0.000 0.000 0.000) 0.000 8.271 ( 0.000 0.000 -0.000) 0.000 8.271 ( 0.000 0.000 0.000) 0.000 8.556 ( 0.000 0.000 -0.000) 0.000 8.556 ( 0.000 0.000 0.000) 0.000 8.896 ( 0.000 0.000 -0.000) 0.000 8.896 ( 0.000 0.000 0.000) 0.000 9.122 ( 0.000 0.000 -0.000) 0.000 9.122 ( 0.000 0.000 0.000) 0.000 9.621 ( 0.000 0.000 -0.000) 0.000 9.621 ( 0.000 0.000 0.000) 0.000 9.649 ( 0.000 0.000 -0.000) 0.000 9.649 ( 0.000 0.000 0.000) 0.000 9.745 ( 0.000 0.000 -0.000) 0.000 9.745 ( 0.000 0.000 0.000) 0.000 10.180 ( 0.000 0.000 -0.000) 0.000 10.180 ( 0.000 0.000 0.000) 0.000 10.430 ( 0.000 0.000 -0.000) 0.000 10.430 ( 0.000 0.000 0.000) 0.000 10.743 ( 0.000 0.000 -0.000) 0.000 10.743 ( 0.000 0.000 0.000) 0.000 13.933 ( 0.000 0.000 -0.000) 0.000 13.933 ( 0.000 0.000 0.000) 0.000 14.252 ( 0.000 0.000 -0.000) 0.000 14.252 ( 0.000 0.000 0.000) 0.000 14.447 ( 0.000 0.000 -0.000) 0.000 14.447 ( 0.000 0.000 0.000) 0.000 14.874 ( 0.000 0.000 -0.000) 0.000 14.874 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 224 (71/72) ======================= q-point: ( 0.20 -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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.076 ( 0.037 -0.000 -0.000) 0.037 2.076 ( 0.037 -0.000 0.000) 0.037 2.085 ( 1.302 0.000 -0.000) 1.302 2.085 ( 1.302 0.000 0.000) 1.302 2.313 ( -0.025 0.000 -0.000) 0.025 2.313 ( -0.025 0.000 0.000) 0.025 2.334 ( 0.363 -0.000 -0.000) 0.363 2.334 ( 0.363 -0.000 0.000) 0.363 2.983 ( -0.477 0.000 -0.000) 0.477 2.983 ( -0.477 0.000 0.000) 0.477 3.002 ( 0.943 0.000 0.000) 0.943 3.002 ( 0.943 0.000 0.000) 0.943 3.178 ( 1.992 0.000 -0.000) 1.992 3.178 ( 1.992 0.000 0.000) 1.992 3.202 ( -0.415 0.000 -0.000) 0.415 3.202 ( -0.415 0.000 0.000) 0.415 3.442 ( 1.417 0.000 -0.000) 1.417 3.442 ( 1.417 0.000 0.000) 1.417 3.559 ( -0.770 0.000 -0.000) 0.770 3.559 ( -0.770 0.000 0.000) 0.770 3.893 ( -2.948 -0.000 -0.000) 2.948 3.893 ( -2.948 -0.000 0.000) 2.948 3.902 ( -2.169 0.000 -0.000) 2.169 3.902 ( -2.169 0.000 0.000) 2.169 4.041 ( 3.680 0.000 -0.000) 3.680 4.041 ( 3.680 0.000 0.000) 3.680 4.305 ( -2.090 0.000 -0.000) 2.090 4.305 ( -2.090 0.000 0.000) 2.090 4.448 ( 5.221 0.000 -0.000) 5.221 4.448 ( 5.221 0.000 0.000) 5.221 4.850 ( -5.684 0.000 -0.000) 5.684 4.850 ( -5.684 0.000 0.000) 5.684 5.473 ( 3.680 0.000 -0.000) 3.680 5.473 ( 3.680 0.000 0.000) 3.680 5.568 ( -0.086 0.000 -0.000) 0.086 5.568 ( -0.086 0.000 0.000) 0.086 6.009 ( 2.804 0.000 -0.000) 2.804 6.009 ( 2.804 0.000 0.000) 2.804 6.019 ( 2.230 0.000 -0.000) 2.230 6.019 ( 2.230 0.000 0.000) 2.230 6.519 ( -3.293 0.000 -0.000) 3.293 6.519 ( -3.293 0.000 0.000) 3.293 6.538 ( -4.431 -0.000 -0.000) 4.431 6.538 ( -4.431 -0.000 0.000) 4.431 6.835 ( 10.656 0.000 -0.000) 10.656 6.835 ( 10.656 0.000 0.000) 10.656 6.939 ( 4.501 0.000 -0.000) 4.501 6.939 ( 4.501 0.000 0.000) 4.501 7.301 ( 2.117 0.000 -0.000) 2.117 7.301 ( 2.117 0.000 0.000) 2.117 7.341 ( 0.980 0.000 -0.000) 0.980 7.341 ( 0.980 0.000 0.000) 0.980 7.687 ( -8.749 0.000 -0.000) 8.749 7.687 ( -8.749 0.000 0.000) 8.749 8.114 ( -14.802 0.000 -0.000) 14.802 8.114 ( -14.802 0.000 0.000) 14.802 8.268 ( 9.108 0.000 -0.000) 9.108 8.268 ( 9.108 0.000 0.000) 9.108 8.565 ( -0.154 0.000 -0.000) 0.154 8.565 ( -0.154 0.000 0.000) 0.154 8.926 ( 3.181 0.000 -0.000) 3.181 8.926 ( 3.181 0.000 0.000) 3.181 9.127 ( 0.133 0.000 -0.000) 0.133 9.127 ( 0.133 0.000 0.000) 0.133 9.560 ( -5.049 -0.000 -0.000) 5.049 9.560 ( -5.049 -0.000 0.000) 5.049 9.575 ( -4.279 0.000 -0.000) 4.279 9.575 ( -4.279 0.000 0.000) 4.279 9.889 ( 10.904 0.000 -0.000) 10.904 9.889 ( 10.904 0.000 0.000) 10.904 10.212 ( 2.929 0.000 -0.000) 2.929 10.212 ( 2.929 0.000 0.000) 2.929 10.416 ( -1.477 0.000 -0.000) 1.477 10.416 ( -1.477 0.000 0.000) 1.477 10.652 ( -9.064 0.000 -0.000) 9.064 10.652 ( -9.064 0.000 0.000) 9.064 13.940 ( 1.200 0.000 -0.000) 1.200 13.940 ( 1.200 0.000 0.000) 1.200 14.206 ( -4.596 0.000 -0.000) 4.596 14.206 ( -4.596 0.000 0.000) 4.596 14.522 ( 7.066 0.000 -0.000) 7.066 14.522 ( 7.066 0.000 0.000) 7.066 14.859 ( -1.868 0.000 -0.000) 1.868 14.859 ( -1.868 0.000 0.000) 1.868 ======================= Grid point 228 (72/72) ======================= q-point: ( 0.40 -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 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 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| 2.084 ( 0.812 -0.000 -0.000) 0.812 2.084 ( 0.812 -0.000 0.000) 0.812 2.098 ( -0.248 0.000 -0.000) 0.248 2.098 ( -0.248 0.000 0.000) 0.248 2.320 ( 0.795 0.000 -0.000) 0.795 2.320 ( 0.795 0.000 0.000) 0.795 2.335 ( -0.464 0.000 -0.000) 0.464 2.335 ( -0.464 0.000 0.000) 0.464 2.981 ( 0.432 0.000 -0.000) 0.432 2.981 ( 0.432 0.000 0.000) 0.432 2.998 ( -1.092 0.000 -0.000) 1.092 2.998 ( -1.092 0.000 0.000) 1.092 3.215 ( 1.381 0.001 -0.001) 1.381 3.215 ( 1.381 0.001 0.001) 1.381 3.216 ( 1.136 -0.001 -0.001) 1.136 3.216 ( 1.136 -0.000 0.001) 1.136 3.482 ( 2.889 0.000 -0.000) 2.889 3.482 ( 2.889 0.000 0.000) 2.889 3.535 ( -2.084 0.000 -0.000) 2.084 3.535 ( -2.084 0.000 0.000) 2.084 3.838 ( -1.647 0.000 -0.000) 1.647 3.838 ( -1.647 0.000 0.000) 1.647 3.852 ( -2.570 0.000 -0.000) 2.570 3.852 ( -2.570 0.000 0.000) 2.570 4.136 ( 5.790 0.000 -0.000) 5.790 4.136 ( 5.790 0.000 0.000) 5.790 4.239 ( -4.772 0.000 -0.000) 4.772 4.239 ( -4.772 0.000 0.000) 4.772 4.575 ( 7.702 0.000 -0.000) 7.702 4.575 ( 7.702 0.000 0.000) 7.702 4.722 ( -7.559 0.000 -0.000) 7.559 4.722 ( -7.559 0.000 0.000) 7.559 5.535 ( 2.420 0.000 -0.000) 2.420 5.535 ( 2.420 0.000 0.000) 2.420 5.563 ( -0.684 0.000 -0.000) 0.684 5.563 ( -0.684 0.000 0.000) 0.684 6.059 ( 1.741 -0.000 -0.000) 1.741 6.059 ( 1.741 -0.000 0.000) 1.741 6.060 ( 1.558 0.000 -0.000) 1.558 6.060 ( 1.558 0.000 0.000) 1.558 6.469 ( -1.310 0.000 -0.000) 1.310 6.469 ( -1.310 0.000 0.000) 1.310 6.478 ( -2.008 -0.000 0.000) 2.008 6.478 ( -2.008 -0.000 -0.000) 2.008 7.012 ( 5.750 0.000 -0.000) 5.750 7.012 ( 5.750 0.000 0.000) 5.750 7.022 ( 3.301 -0.000 -0.000) 3.301 7.022 ( 3.301 -0.000 0.000) 3.301 7.358 ( 3.895 0.000 -0.000) 3.895 7.358 ( 3.895 0.000 0.000) 3.895 7.397 ( 3.550 0.000 -0.000) 3.550 7.397 ( 3.550 0.000 0.000) 3.550 7.555 ( -0.909 0.000 0.000) 0.909 7.555 ( -0.909 0.000 0.000) 0.909 7.781 ( -18.610 0.000 0.000) 18.610 7.781 ( -18.610 0.000 0.000) 18.610 8.432 ( 7.354 0.000 -0.000) 7.354 8.432 ( 7.354 0.000 0.000) 7.354 8.532 ( -3.388 0.000 -0.000) 3.388 8.532 ( -3.388 0.000 0.000) 3.388 9.012 ( 5.532 0.000 -0.000) 5.532 9.012 ( 5.532 0.000 0.000) 5.532 9.103 ( -3.226 0.000 0.000) 3.226 9.103 ( -3.226 0.000 0.000) 3.226 9.492 ( -1.948 -0.001 -0.000) 1.948 9.492 ( -1.948 -0.001 0.000) 1.948 9.498 ( -2.742 0.001 -0.000) 2.742 9.498 ( -2.742 0.001 0.000) 2.742 10.117 ( 12.521 0.000 -0.000) 12.521 10.117 ( 12.521 0.000 0.000) 12.521 10.259 ( 0.346 0.000 -0.000) 0.346 10.259 ( 0.346 0.000 0.000) 0.346 10.382 ( -1.629 0.000 -0.000) 1.629 10.382 ( -1.629 0.000 0.000) 1.629 10.444 ( -10.692 0.000 -0.000) 10.692 10.444 ( -10.692 0.000 0.000) 10.692 13.993 ( 4.486 0.000 -0.000) 4.486 13.993 ( 4.486 0.000 0.000) 4.486 14.098 ( -6.208 0.000 -0.000) 6.208 14.098 ( -6.208 0.000 0.000) 6.208 14.671 ( 7.834 0.000 -0.000) 7.834 14.671 ( 7.834 0.000 0.000) 7.834 14.795 ( -5.009 0.000 -0.000) 5.009 14.795 ( -5.009 0.000 0.000) 5.009 =================== 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 3/23520 10.0 919.404 1050.783 836.133 0.000 0.000 -0.000 3/23520 20.0 100.026 171.402 106.285 0.000 0.000 -0.000 3/23520 30.0 34.645 72.917 36.842 0.000 0.000 -0.000 3/23520 40.0 18.627 43.813 20.015 0.000 0.000 -0.000 3/23520 50.0 12.158 30.352 13.211 0.000 0.000 -0.000 3/23520 60.0 8.811 22.747 9.649 0.000 0.000 -0.000 3/23520 70.0 6.825 17.973 7.507 0.000 0.000 -0.000 3/23520 80.0 5.538 14.763 6.102 0.000 0.000 -0.000 3/23520 90.0 4.649 12.488 5.123 0.000 0.000 -0.000 3/23520 100.0 4.004 10.809 4.409 0.000 0.000 -0.000 3/23520 110.0 3.517 9.526 3.867 0.000 0.000 -0.000 3/23520 120.0 3.137 8.517 3.444 0.000 0.000 -0.000 3/23520 130.0 2.833 7.706 3.106 0.000 0.000 -0.000 3/23520 140.0 2.584 7.039 2.829 0.000 0.000 -0.000 3/23520 150.0 2.377 6.482 2.598 0.000 0.000 -0.000 3/23520 160.0 2.202 6.010 2.403 0.000 0.000 -0.000 3/23520 170.0 2.051 5.604 2.237 0.000 0.000 -0.000 3/23520 180.0 1.921 5.251 2.092 0.000 0.000 -0.000 3/23520 190.0 1.807 4.942 1.966 0.000 0.000 -0.000 3/23520 200.0 1.705 4.669 1.854 0.000 0.000 -0.000 3/23520 210.0 1.616 4.425 1.755 0.000 0.000 -0.000 3/23520 220.0 1.535 4.206 1.666 0.000 0.000 -0.000 3/23520 230.0 1.462 4.009 1.586 0.000 0.000 -0.000 3/23520 240.0 1.396 3.830 1.514 0.000 0.000 -0.000 3/23520 250.0 1.336 3.667 1.448 0.000 0.000 -0.000 3/23520 260.0 1.281 3.517 1.388 0.000 0.000 -0.000 3/23520 270.0 1.231 3.380 1.332 0.000 0.000 -0.000 3/23520 280.0 1.184 3.253 1.282 0.000 0.000 -0.000 3/23520 290.0 1.141 3.135 1.234 0.000 0.000 -0.000 3/23520 300.0 1.101 3.026 1.191 0.000 0.000 -0.000 3/23520 310.0 1.064 2.925 1.150 0.000 0.000 -0.000 3/23520 320.0 1.029 2.830 1.112 0.000 0.000 -0.000 3/23520 330.0 0.996 2.741 1.077 0.000 0.000 -0.000 3/23520 340.0 0.966 2.658 1.044 0.000 0.000 -0.000 3/23520 350.0 0.937 2.579 1.012 0.000 0.000 -0.000 3/23520 360.0 0.910 2.506 0.983 0.000 0.000 -0.000 3/23520 370.0 0.885 2.436 0.955 0.000 0.000 -0.000 3/23520 380.0 0.861 2.370 0.929 0.000 0.000 -0.000 3/23520 390.0 0.838 2.308 0.905 0.000 0.000 -0.000 3/23520 400.0 0.816 2.249 0.881 0.000 0.000 -0.000 3/23520 410.0 0.796 2.193 0.859 0.000 0.000 -0.000 3/23520 420.0 0.777 2.140 0.838 0.000 0.000 -0.000 3/23520 430.0 0.758 2.089 0.818 0.000 0.000 -0.000 3/23520 440.0 0.740 2.041 0.799 0.000 0.000 -0.000 3/23520 450.0 0.724 1.994 0.780 0.000 0.000 -0.000 3/23520 460.0 0.708 1.950 0.763 0.000 0.000 -0.000 3/23520 470.0 0.692 1.908 0.746 0.000 0.000 -0.000 3/23520 480.0 0.677 1.868 0.731 0.000 0.000 -0.000 3/23520 490.0 0.663 1.829 0.715 0.000 0.000 -0.000 3/23520 500.0 0.650 1.792 0.701 0.000 0.000 -0.000 3/23520 510.0 0.637 1.756 0.687 0.000 0.000 -0.000 3/23520 520.0 0.624 1.722 0.673 0.000 0.000 -0.000 3/23520 530.0 0.612 1.689 0.660 0.000 0.000 -0.000 3/23520 540.0 0.601 1.658 0.648 0.000 0.000 -0.000 3/23520 550.0 0.590 1.627 0.636 0.000 0.000 -0.000 3/23520 560.0 0.579 1.598 0.624 0.000 0.000 -0.000 3/23520 570.0 0.569 1.570 0.613 0.000 0.000 -0.000 3/23520 580.0 0.559 1.542 0.602 0.000 0.000 -0.000 3/23520 590.0 0.549 1.516 0.592 0.000 0.000 -0.000 3/23520 600.0 0.540 1.490 0.582 0.000 0.000 -0.000 3/23520 610.0 0.531 1.466 0.572 0.000 0.000 -0.000 3/23520 620.0 0.522 1.442 0.563 0.000 0.000 -0.000 3/23520 630.0 0.514 1.419 0.554 0.000 0.000 -0.000 3/23520 640.0 0.506 1.396 0.545 0.000 0.000 -0.000 3/23520 650.0 0.498 1.375 0.537 0.000 0.000 -0.000 3/23520 660.0 0.490 1.354 0.528 0.000 0.000 -0.000 3/23520 670.0 0.483 1.333 0.520 0.000 0.000 -0.000 3/23520 680.0 0.476 1.314 0.513 0.000 0.000 -0.000 3/23520 690.0 0.469 1.294 0.505 0.000 0.000 -0.000 3/23520 700.0 0.462 1.276 0.498 0.000 0.000 -0.000 3/23520 710.0 0.456 1.258 0.491 0.000 0.000 -0.000 3/23520 720.0 0.449 1.240 0.484 0.000 0.000 -0.000 3/23520 730.0 0.443 1.223 0.477 0.000 0.000 -0.000 3/23520 740.0 0.437 1.206 0.471 0.000 0.000 -0.000 3/23520 750.0 0.431 1.190 0.464 0.000 0.000 -0.000 3/23520 760.0 0.425 1.175 0.458 0.000 0.000 -0.000 3/23520 770.0 0.420 1.159 0.452 0.000 0.000 -0.000 3/23520 780.0 0.414 1.144 0.446 0.000 0.000 -0.000 3/23520 790.0 0.409 1.130 0.441 0.000 0.000 -0.000 3/23520 800.0 0.404 1.116 0.435 0.000 0.000 -0.000 3/23520 810.0 0.399 1.102 0.430 0.000 0.000 -0.000 3/23520 820.0 0.394 1.088 0.424 0.000 0.000 -0.000 3/23520 830.0 0.389 1.075 0.419 0.000 0.000 -0.000 3/23520 840.0 0.385 1.062 0.414 0.000 0.000 -0.000 3/23520 850.0 0.380 1.050 0.409 0.000 0.000 -0.000 3/23520 860.0 0.376 1.037 0.404 0.000 0.000 -0.000 3/23520 870.0 0.371 1.025 0.400 0.000 0.000 -0.000 3/23520 880.0 0.367 1.014 0.395 0.000 0.000 -0.000 3/23520 890.0 0.363 1.002 0.391 0.000 0.000 -0.000 3/23520 900.0 0.359 0.991 0.386 0.000 0.000 -0.000 3/23520 910.0 0.355 0.980 0.382 0.000 0.000 -0.000 3/23520 920.0 0.351 0.969 0.378 0.000 0.000 -0.000 3/23520 930.0 0.347 0.959 0.374 0.000 0.000 -0.000 3/23520 940.0 0.343 0.949 0.370 0.000 0.000 -0.000 3/23520 950.0 0.340 0.939 0.366 0.000 0.000 -0.000 3/23520 960.0 0.336 0.929 0.362 0.000 0.000 -0.000 3/23520 970.0 0.333 0.919 0.358 0.000 0.000 -0.000 3/23520 980.0 0.329 0.910 0.355 0.000 0.000 -0.000 3/23520 990.0 0.326 0.901 0.351 0.000 0.000 -0.000 3/23520 1000.0 0.323 0.892 0.347 0.000 0.000 -0.000 3/23520 Thermal conductivity related properties were written into "kappa-m5144.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 22:56:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|