----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:22:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.780270700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.626792570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.092216180000000 Atomic positions (fractional): *1 Cl 0.23199745311078 0.92408111818605 0.50000000000000 35.453 2 Cl 0.73199745311078 0.57591888181395 0.00000000000000 35.453 3 Cl 0.76800254688922 0.07591888181395 0.50000000000000 35.453 4 Cl 0.26800254688922 0.42408111818605 0.00000000000000 35.453 *5 Ga 0.51793404137540 0.18846418262458 0.50000000000000 69.723 6 Ga 0.98206595862460 0.68846418262458 0.00000000000000 69.723 7 Ga 0.01793404137540 0.31153581737542 0.00000000000000 69.723 8 Ga 0.48206595862460 0.81153581737542 0.50000000000000 69.723 *9 Te 0.25981845314391 0.65479478551872 0.50000000000000 127.600 10 Te 0.75981845314391 0.84520521448128 0.00000000000000 127.600 11 Te 0.24018154685609 0.15479478551872 0.00000000000000 127.600 12 Te 0.74018154685609 0.34520521448128 0.50000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.780270700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.626792570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.092216180000000 Atomic positions (fractional): *1 Cl 0.23199745311078 0.92408111818605 0.50000000000000 35.453 > 1 2 Cl 0.73199745311078 0.57591888181395 0.00000000000000 35.453 > 2 3 Cl 0.76800254688922 0.07591888181395 0.50000000000000 35.453 > 3 4 Cl 0.26800254688922 0.42408111818605 0.00000000000000 35.453 > 4 *5 Ga 0.51793404137540 0.18846418262458 0.50000000000000 69.723 > 5 6 Ga 0.98206595862460 0.68846418262458 0.00000000000000 69.723 > 6 7 Ga 0.01793404137540 0.31153581737542 0.00000000000000 69.723 > 7 8 Ga 0.48206595862460 0.81153581737542 0.50000000000000 69.723 > 8 *9 Te 0.25981845314391 0.65479478551872 0.50000000000000 127.600 > 9 10 Te 0.75981845314391 0.84520521448128 0.00000000000000 127.600 > 10 11 Te 0.24018154685609 0.15479478551872 0.00000000000000 127.600 > 11 12 Te 0.74018154685609 0.34520521448128 0.50000000000000 127.600 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.340812100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.626792570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.368864720000001 Atomic positions (fractional): *1 Cl 0.07733248437026 0.92408111818605 0.12500000000000 35.453 > 1 2 Cl 0.41066581770359 0.92408111818605 0.12500000000000 35.453 > 1 3 Cl 0.74399915103693 0.92408111818605 0.12500000000000 35.453 > 1 4 Cl 0.07733248437026 0.92408111818605 0.37500000000000 35.453 > 1 5 Cl 0.41066581770359 0.92408111818605 0.37500000000000 35.453 > 1 6 Cl 0.74399915103693 0.92408111818605 0.37500000000000 35.453 > 1 7 Cl 0.07733248437026 0.92408111818605 0.62500000000000 35.453 > 1 8 Cl 0.41066581770359 0.92408111818605 0.62500000000000 35.453 > 1 9 Cl 0.74399915103693 0.92408111818605 0.62500000000000 35.453 > 1 10 Cl 0.07733248437026 0.92408111818605 0.87500000000000 35.453 > 1 11 Cl 0.41066581770359 0.92408111818605 0.87500000000000 35.453 > 1 12 Cl 0.74399915103693 0.92408111818605 0.87500000000000 35.453 > 1 13 Cl 0.24399915103693 0.57591888181395 0.00000000000000 35.453 > 2 14 Cl 0.57733248437026 0.57591888181395 0.00000000000000 35.453 > 2 15 Cl 0.91066581770359 0.57591888181395 0.00000000000000 35.453 > 2 16 Cl 0.24399915103693 0.57591888181395 0.25000000000000 35.453 > 2 17 Cl 0.57733248437026 0.57591888181395 0.25000000000000 35.453 > 2 18 Cl 0.91066581770359 0.57591888181395 0.25000000000000 35.453 > 2 19 Cl 0.24399915103693 0.57591888181395 0.50000000000000 35.453 > 2 20 Cl 0.57733248437026 0.57591888181395 0.50000000000000 35.453 > 2 21 Cl 0.91066581770359 0.57591888181395 0.50000000000000 35.453 > 2 22 Cl 0.24399915103693 0.57591888181395 0.75000000000000 35.453 > 2 23 Cl 0.57733248437026 0.57591888181395 0.75000000000000 35.453 > 2 24 Cl 0.91066581770359 0.57591888181395 0.75000000000000 35.453 > 2 25 Cl 0.25600084896307 0.07591888181395 0.12500000000000 35.453 > 3 26 Cl 0.58933418229641 0.07591888181395 0.12500000000000 35.453 > 3 27 Cl 0.92266751562974 0.07591888181395 0.12500000000000 35.453 > 3 28 Cl 0.25600084896307 0.07591888181395 0.37500000000000 35.453 > 3 29 Cl 0.58933418229641 0.07591888181395 0.37500000000000 35.453 > 3 30 Cl 0.92266751562974 0.07591888181395 0.37500000000000 35.453 > 3 31 Cl 0.25600084896307 0.07591888181395 0.62500000000000 35.453 > 3 32 Cl 0.58933418229641 0.07591888181395 0.62500000000000 35.453 > 3 33 Cl 0.92266751562974 0.07591888181395 0.62500000000000 35.453 > 3 34 Cl 0.25600084896307 0.07591888181395 0.87500000000000 35.453 > 3 35 Cl 0.58933418229641 0.07591888181395 0.87500000000000 35.453 > 3 36 Cl 0.92266751562974 0.07591888181395 0.87500000000000 35.453 > 3 37 Cl 0.08933418229641 0.42408111818605 0.00000000000000 35.453 > 4 38 Cl 0.42266751562974 0.42408111818605 0.00000000000000 35.453 > 4 39 Cl 0.75600084896307 0.42408111818605 0.00000000000000 35.453 > 4 40 Cl 0.08933418229641 0.42408111818605 0.25000000000000 35.453 > 4 41 Cl 0.42266751562974 0.42408111818605 0.25000000000000 35.453 > 4 42 Cl 0.75600084896307 0.42408111818605 0.25000000000000 35.453 > 4 43 Cl 0.08933418229641 0.42408111818605 0.50000000000000 35.453 > 4 44 Cl 0.42266751562974 0.42408111818605 0.50000000000000 35.453 > 4 45 Cl 0.75600084896307 0.42408111818605 0.50000000000000 35.453 > 4 46 Cl 0.08933418229641 0.42408111818605 0.75000000000000 35.453 > 4 47 Cl 0.42266751562974 0.42408111818605 0.75000000000000 35.453 > 4 48 Cl 0.75600084896307 0.42408111818605 0.75000000000000 35.453 > 4 *49 Ga 0.17264468045847 0.18846418262458 0.12500000000000 69.723 > 5 50 Ga 0.50597801379180 0.18846418262458 0.12500000000000 69.723 > 5 51 Ga 0.83931134712513 0.18846418262458 0.12500000000000 69.723 > 5 52 Ga 0.17264468045847 0.18846418262458 0.37500000000000 69.723 > 5 53 Ga 0.50597801379180 0.18846418262458 0.37500000000000 69.723 > 5 54 Ga 0.83931134712513 0.18846418262458 0.37500000000000 69.723 > 5 55 Ga 0.17264468045847 0.18846418262458 0.62500000000000 69.723 > 5 56 Ga 0.50597801379180 0.18846418262458 0.62500000000000 69.723 > 5 57 Ga 0.83931134712513 0.18846418262458 0.62500000000000 69.723 > 5 58 Ga 0.17264468045847 0.18846418262458 0.87500000000000 69.723 > 5 59 Ga 0.50597801379180 0.18846418262458 0.87500000000000 69.723 > 5 60 Ga 0.83931134712513 0.18846418262458 0.87500000000000 69.723 > 5 61 Ga 0.32735531954153 0.68846418262458 0.00000000000000 69.723 > 6 62 Ga 0.66068865287487 0.68846418262458 0.00000000000000 69.723 > 6 63 Ga 0.99402198620820 0.68846418262458 0.00000000000000 69.723 > 6 64 Ga 0.32735531954153 0.68846418262458 0.25000000000000 69.723 > 6 65 Ga 0.66068865287487 0.68846418262458 0.25000000000000 69.723 > 6 66 Ga 0.99402198620820 0.68846418262458 0.25000000000000 69.723 > 6 67 Ga 0.32735531954153 0.68846418262458 0.50000000000000 69.723 > 6 68 Ga 0.66068865287487 0.68846418262458 0.50000000000000 69.723 > 6 69 Ga 0.99402198620820 0.68846418262458 0.50000000000000 69.723 > 6 70 Ga 0.32735531954153 0.68846418262458 0.75000000000000 69.723 > 6 71 Ga 0.66068865287487 0.68846418262458 0.75000000000000 69.723 > 6 72 Ga 0.99402198620820 0.68846418262458 0.75000000000000 69.723 > 6 73 Ga 0.00597801379180 0.31153581737542 0.00000000000000 69.723 > 7 74 Ga 0.33931134712513 0.31153581737542 0.00000000000000 69.723 > 7 75 Ga 0.67264468045847 0.31153581737542 0.00000000000000 69.723 > 7 76 Ga 0.00597801379180 0.31153581737542 0.25000000000000 69.723 > 7 77 Ga 0.33931134712513 0.31153581737542 0.25000000000000 69.723 > 7 78 Ga 0.67264468045847 0.31153581737542 0.25000000000000 69.723 > 7 79 Ga 0.00597801379180 0.31153581737542 0.50000000000000 69.723 > 7 80 Ga 0.33931134712513 0.31153581737542 0.50000000000000 69.723 > 7 81 Ga 0.67264468045847 0.31153581737542 0.50000000000000 69.723 > 7 82 Ga 0.00597801379180 0.31153581737542 0.75000000000000 69.723 > 7 83 Ga 0.33931134712513 0.31153581737542 0.75000000000000 69.723 > 7 84 Ga 0.67264468045847 0.31153581737542 0.75000000000000 69.723 > 7 85 Ga 0.16068865287487 0.81153581737542 0.12500000000000 69.723 > 8 86 Ga 0.49402198620820 0.81153581737542 0.12500000000000 69.723 > 8 87 Ga 0.82735531954153 0.81153581737542 0.12500000000000 69.723 > 8 88 Ga 0.16068865287487 0.81153581737542 0.37500000000000 69.723 > 8 89 Ga 0.49402198620820 0.81153581737542 0.37500000000000 69.723 > 8 90 Ga 0.82735531954153 0.81153581737542 0.37500000000000 69.723 > 8 91 Ga 0.16068865287487 0.81153581737542 0.62500000000000 69.723 > 8 92 Ga 0.49402198620820 0.81153581737542 0.62500000000000 69.723 > 8 93 Ga 0.82735531954153 0.81153581737542 0.62500000000000 69.723 > 8 94 Ga 0.16068865287487 0.81153581737542 0.87500000000000 69.723 > 8 95 Ga 0.49402198620820 0.81153581737542 0.87500000000000 69.723 > 8 96 Ga 0.82735531954153 0.81153581737542 0.87500000000000 69.723 > 8 *97 Te 0.08660615104797 0.65479478551872 0.12500000000000 127.600 > 9 98 Te 0.41993948438130 0.65479478551872 0.12500000000000 127.600 > 9 99 Te 0.75327281771464 0.65479478551872 0.12500000000000 127.600 > 9 100 Te 0.08660615104797 0.65479478551872 0.37500000000000 127.600 > 9 101 Te 0.41993948438130 0.65479478551872 0.37500000000000 127.600 > 9 102 Te 0.75327281771464 0.65479478551872 0.37500000000000 127.600 > 9 103 Te 0.08660615104797 0.65479478551872 0.62500000000000 127.600 > 9 104 Te 0.41993948438130 0.65479478551872 0.62500000000000 127.600 > 9 105 Te 0.75327281771464 0.65479478551872 0.62500000000000 127.600 > 9 106 Te 0.08660615104797 0.65479478551872 0.87500000000000 127.600 > 9 107 Te 0.41993948438130 0.65479478551872 0.87500000000000 127.600 > 9 108 Te 0.75327281771464 0.65479478551872 0.87500000000000 127.600 > 9 109 Te 0.25327281771464 0.84520521448128 0.00000000000000 127.600 > 10 110 Te 0.58660615104797 0.84520521448128 0.00000000000000 127.600 > 10 111 Te 0.91993948438130 0.84520521448128 0.00000000000000 127.600 > 10 112 Te 0.25327281771464 0.84520521448128 0.25000000000000 127.600 > 10 113 Te 0.58660615104797 0.84520521448128 0.25000000000000 127.600 > 10 114 Te 0.91993948438130 0.84520521448128 0.25000000000000 127.600 > 10 115 Te 0.25327281771464 0.84520521448128 0.50000000000000 127.600 > 10 116 Te 0.58660615104797 0.84520521448128 0.50000000000000 127.600 > 10 117 Te 0.91993948438130 0.84520521448128 0.50000000000000 127.600 > 10 118 Te 0.25327281771464 0.84520521448128 0.75000000000000 127.600 > 10 119 Te 0.58660615104797 0.84520521448128 0.75000000000000 127.600 > 10 120 Te 0.91993948438130 0.84520521448128 0.75000000000000 127.600 > 10 121 Te 0.08006051561870 0.15479478551872 0.00000000000000 127.600 > 11 122 Te 0.41339384895203 0.15479478551872 0.00000000000000 127.600 > 11 123 Te 0.74672718228536 0.15479478551872 0.00000000000000 127.600 > 11 124 Te 0.08006051561870 0.15479478551872 0.25000000000000 127.600 > 11 125 Te 0.41339384895203 0.15479478551872 0.25000000000000 127.600 > 11 126 Te 0.74672718228536 0.15479478551872 0.25000000000000 127.600 > 11 127 Te 0.08006051561870 0.15479478551872 0.50000000000000 127.600 > 11 128 Te 0.41339384895203 0.15479478551872 0.50000000000000 127.600 > 11 129 Te 0.74672718228536 0.15479478551872 0.50000000000000 127.600 > 11 130 Te 0.08006051561870 0.15479478551872 0.75000000000000 127.600 > 11 131 Te 0.41339384895203 0.15479478551872 0.75000000000000 127.600 > 11 132 Te 0.74672718228536 0.15479478551872 0.75000000000000 127.600 > 11 133 Te 0.24672718228536 0.34520521448128 0.12500000000000 127.600 > 12 134 Te 0.58006051561870 0.34520521448128 0.12500000000000 127.600 > 12 135 Te 0.91339384895203 0.34520521448128 0.12500000000000 127.600 > 12 136 Te 0.24672718228536 0.34520521448128 0.37500000000000 127.600 > 12 137 Te 0.58006051561870 0.34520521448128 0.37500000000000 127.600 > 12 138 Te 0.91339384895203 0.34520521448128 0.37500000000000 127.600 > 12 139 Te 0.24672718228536 0.34520521448128 0.62500000000000 127.600 > 12 140 Te 0.58006051561870 0.34520521448128 0.62500000000000 127.600 > 12 141 Te 0.91339384895203 0.34520521448128 0.62500000000000 127.600 > 12 142 Te 0.24672718228536 0.34520521448128 0.87500000000000 127.600 > 12 143 Te 0.58006051561870 0.34520521448128 0.87500000000000 127.600 > 12 144 Te 0.91339384895203 0.34520521448128 0.87500000000000 127.600 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4816245 0.0000000 0.0000000 0.0000000 4.7935004 0.0000000 0.0000000 0.0000000 8.7818748 -------------------------- Born effective charges -------------------------- 1 Cl -1.7955574 0.4086234 0.0000000 0.5248288 -1.4846667 0.0000000 0.0000000 0.0000000 -0.8144189 2 Cl -1.7955574 -0.4086234 0.0000000 -0.5248288 -1.4846667 0.0000000 0.0000000 0.0000000 -0.8144189 3 Cl -1.7955574 0.4086234 0.0000000 0.5248288 -1.4846667 0.0000000 0.0000000 0.0000000 -0.8144189 4 Cl -1.7955574 -0.4086234 0.0000000 -0.5248288 -1.4846667 0.0000000 0.0000000 0.0000000 -0.8144189 5 Ga 2.6666690 0.5776875 0.0000000 -0.3800198 1.6155644 0.0000000 0.0000000 0.0000000 2.9401769 6 Ga 2.6666690 -0.5776875 0.0000000 0.3800198 1.6155644 0.0000000 0.0000000 0.0000000 2.9401769 7 Ga 2.6666690 -0.5776875 0.0000000 0.3800198 1.6155644 0.0000000 0.0000000 0.0000000 2.9401769 8 Ga 2.6666690 0.5776875 0.0000000 -0.3800198 1.6155644 0.0000000 0.0000000 0.0000000 2.9401769 9 Te -0.8711117 -0.3110182 0.0000000 -0.3749742 -0.1308978 0.0000000 0.0000000 0.0000000 -2.1257580 10 Te -0.8711117 0.3110182 0.0000000 0.3749742 -0.1308978 0.0000000 0.0000000 0.0000000 -2.1257580 11 Te -0.8711117 0.3110182 0.0000000 0.3749742 -0.1308978 0.0000000 0.0000000 0.0000000 -2.1257580 12 Te -0.8711117 -0.3110182 0.0000000 -0.3749742 -0.1308978 0.0000000 0.0000000 0.0000000 -2.1257580 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1089 Number of blocks in projector: 1089 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: 270 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 162 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1089, 1074), data: False |-- (162, 162), data: True |-- (162, 162), data: True |-- (165, 162), data: True |-- (165, 162), data: True |-- (165, 162), data: True |-- (270, 264), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 240 - Time: 1.594 Solver_block: 200 / 240 - Time: 1.588 Solver_block: 240 / 240 - Time: 0.708 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.919 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1089 Number of blocks in projector: 1089 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: 270 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 162 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1089, 1074), data: False |-- (162, 162), data: True |-- (162, 162), data: True |-- (165, 162), data: True |-- (165, 162), data: True |-- (165, 162), data: True |-- (270, 264), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:22:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:22:21]------------------------- 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): [3 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.780270700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.626792570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.092216180000000 Atomic positions (fractional): 1 Cl 0.23199745311078 0.92408111818605 0.50000000000000 35.453 2 Cl 0.73199745311078 0.57591888181395 0.00000000000000 35.453 3 Cl 0.76800254688922 0.07591888181395 0.50000000000000 35.453 4 Cl 0.26800254688922 0.42408111818605 0.00000000000000 35.453 5 Ga 0.51793404137540 0.18846418262458 0.50000000000000 69.723 6 Ga 0.98206595862460 0.68846418262458 0.00000000000000 69.723 7 Ga 0.01793404137540 0.31153581737542 0.00000000000000 69.723 8 Ga 0.48206595862460 0.81153581737542 0.50000000000000 69.723 9 Te 0.25981845314391 0.65479478551872 0.50000000000000 127.600 10 Te 0.75981845314391 0.84520521448128 0.00000000000000 127.600 11 Te 0.24018154685609 0.15479478551872 0.00000000000000 127.600 12 Te 0.74018154685609 0.34520521448128 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.340812100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.626792570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.368864720000001 Atomic positions (fractional): 1 Cl 0.07733248437026 0.92408111818605 0.12500000000000 35.453 > 1 2 Cl 0.41066581770359 0.92408111818605 0.12500000000000 35.453 > 1 3 Cl 0.74399915103693 0.92408111818605 0.12500000000000 35.453 > 1 4 Cl 0.07733248437026 0.92408111818605 0.37500000000000 35.453 > 1 5 Cl 0.41066581770359 0.92408111818605 0.37500000000000 35.453 > 1 6 Cl 0.74399915103693 0.92408111818605 0.37500000000000 35.453 > 1 7 Cl 0.07733248437026 0.92408111818605 0.62500000000000 35.453 > 1 8 Cl 0.41066581770359 0.92408111818605 0.62500000000000 35.453 > 1 9 Cl 0.74399915103693 0.92408111818605 0.62500000000000 35.453 > 1 10 Cl 0.07733248437026 0.92408111818605 0.87500000000000 35.453 > 1 11 Cl 0.41066581770359 0.92408111818605 0.87500000000000 35.453 > 1 12 Cl 0.74399915103693 0.92408111818605 0.87500000000000 35.453 > 1 13 Cl 0.24399915103693 0.57591888181395 0.00000000000000 35.453 > 13 14 Cl 0.57733248437026 0.57591888181395 0.00000000000000 35.453 > 13 15 Cl 0.91066581770359 0.57591888181395 0.00000000000000 35.453 > 13 16 Cl 0.24399915103693 0.57591888181395 0.25000000000000 35.453 > 13 17 Cl 0.57733248437026 0.57591888181395 0.25000000000000 35.453 > 13 18 Cl 0.91066581770359 0.57591888181395 0.25000000000000 35.453 > 13 19 Cl 0.24399915103693 0.57591888181395 0.50000000000000 35.453 > 13 20 Cl 0.57733248437026 0.57591888181395 0.50000000000000 35.453 > 13 21 Cl 0.91066581770359 0.57591888181395 0.50000000000000 35.453 > 13 22 Cl 0.24399915103693 0.57591888181395 0.75000000000000 35.453 > 13 23 Cl 0.57733248437026 0.57591888181395 0.75000000000000 35.453 > 13 24 Cl 0.91066581770359 0.57591888181395 0.75000000000000 35.453 > 13 25 Cl 0.25600084896307 0.07591888181395 0.12500000000000 35.453 > 25 26 Cl 0.58933418229641 0.07591888181395 0.12500000000000 35.453 > 25 27 Cl 0.92266751562974 0.07591888181395 0.12500000000000 35.453 > 25 28 Cl 0.25600084896307 0.07591888181395 0.37500000000000 35.453 > 25 29 Cl 0.58933418229641 0.07591888181395 0.37500000000000 35.453 > 25 30 Cl 0.92266751562974 0.07591888181395 0.37500000000000 35.453 > 25 31 Cl 0.25600084896307 0.07591888181395 0.62500000000000 35.453 > 25 32 Cl 0.58933418229641 0.07591888181395 0.62500000000000 35.453 > 25 33 Cl 0.92266751562974 0.07591888181395 0.62500000000000 35.453 > 25 34 Cl 0.25600084896307 0.07591888181395 0.87500000000000 35.453 > 25 35 Cl 0.58933418229641 0.07591888181395 0.87500000000000 35.453 > 25 36 Cl 0.92266751562974 0.07591888181395 0.87500000000000 35.453 > 25 37 Cl 0.08933418229641 0.42408111818605 0.00000000000000 35.453 > 37 38 Cl 0.42266751562974 0.42408111818605 0.00000000000000 35.453 > 37 39 Cl 0.75600084896307 0.42408111818605 0.00000000000000 35.453 > 37 40 Cl 0.08933418229641 0.42408111818605 0.25000000000000 35.453 > 37 41 Cl 0.42266751562974 0.42408111818605 0.25000000000000 35.453 > 37 42 Cl 0.75600084896307 0.42408111818605 0.25000000000000 35.453 > 37 43 Cl 0.08933418229641 0.42408111818605 0.50000000000000 35.453 > 37 44 Cl 0.42266751562974 0.42408111818605 0.50000000000000 35.453 > 37 45 Cl 0.75600084896307 0.42408111818605 0.50000000000000 35.453 > 37 46 Cl 0.08933418229641 0.42408111818605 0.75000000000000 35.453 > 37 47 Cl 0.42266751562974 0.42408111818605 0.75000000000000 35.453 > 37 48 Cl 0.75600084896307 0.42408111818605 0.75000000000000 35.453 > 37 49 Ga 0.17264468045847 0.18846418262458 0.12500000000000 69.723 > 49 50 Ga 0.50597801379180 0.18846418262458 0.12500000000000 69.723 > 49 51 Ga 0.83931134712513 0.18846418262458 0.12500000000000 69.723 > 49 52 Ga 0.17264468045847 0.18846418262458 0.37500000000000 69.723 > 49 53 Ga 0.50597801379180 0.18846418262458 0.37500000000000 69.723 > 49 54 Ga 0.83931134712513 0.18846418262458 0.37500000000000 69.723 > 49 55 Ga 0.17264468045847 0.18846418262458 0.62500000000000 69.723 > 49 56 Ga 0.50597801379180 0.18846418262458 0.62500000000000 69.723 > 49 57 Ga 0.83931134712513 0.18846418262458 0.62500000000000 69.723 > 49 58 Ga 0.17264468045847 0.18846418262458 0.87500000000000 69.723 > 49 59 Ga 0.50597801379180 0.18846418262458 0.87500000000000 69.723 > 49 60 Ga 0.83931134712513 0.18846418262458 0.87500000000000 69.723 > 49 61 Ga 0.32735531954153 0.68846418262458 0.00000000000000 69.723 > 61 62 Ga 0.66068865287487 0.68846418262458 0.00000000000000 69.723 > 61 63 Ga 0.99402198620820 0.68846418262458 0.00000000000000 69.723 > 61 64 Ga 0.32735531954153 0.68846418262458 0.25000000000000 69.723 > 61 65 Ga 0.66068865287487 0.68846418262458 0.25000000000000 69.723 > 61 66 Ga 0.99402198620820 0.68846418262458 0.25000000000000 69.723 > 61 67 Ga 0.32735531954153 0.68846418262458 0.50000000000000 69.723 > 61 68 Ga 0.66068865287487 0.68846418262458 0.50000000000000 69.723 > 61 69 Ga 0.99402198620820 0.68846418262458 0.50000000000000 69.723 > 61 70 Ga 0.32735531954153 0.68846418262458 0.75000000000000 69.723 > 61 71 Ga 0.66068865287487 0.68846418262458 0.75000000000000 69.723 > 61 72 Ga 0.99402198620820 0.68846418262458 0.75000000000000 69.723 > 61 73 Ga 0.00597801379180 0.31153581737542 0.00000000000000 69.723 > 73 74 Ga 0.33931134712513 0.31153581737542 0.00000000000000 69.723 > 73 75 Ga 0.67264468045847 0.31153581737542 0.00000000000000 69.723 > 73 76 Ga 0.00597801379180 0.31153581737542 0.25000000000000 69.723 > 73 77 Ga 0.33931134712513 0.31153581737542 0.25000000000000 69.723 > 73 78 Ga 0.67264468045847 0.31153581737542 0.25000000000000 69.723 > 73 79 Ga 0.00597801379180 0.31153581737542 0.50000000000000 69.723 > 73 80 Ga 0.33931134712513 0.31153581737542 0.50000000000000 69.723 > 73 81 Ga 0.67264468045847 0.31153581737542 0.50000000000000 69.723 > 73 82 Ga 0.00597801379180 0.31153581737542 0.75000000000000 69.723 > 73 83 Ga 0.33931134712513 0.31153581737542 0.75000000000000 69.723 > 73 84 Ga 0.67264468045847 0.31153581737542 0.75000000000000 69.723 > 73 85 Ga 0.16068865287487 0.81153581737542 0.12500000000000 69.723 > 85 86 Ga 0.49402198620820 0.81153581737542 0.12500000000000 69.723 > 85 87 Ga 0.82735531954153 0.81153581737542 0.12500000000000 69.723 > 85 88 Ga 0.16068865287487 0.81153581737542 0.37500000000000 69.723 > 85 89 Ga 0.49402198620820 0.81153581737542 0.37500000000000 69.723 > 85 90 Ga 0.82735531954153 0.81153581737542 0.37500000000000 69.723 > 85 91 Ga 0.16068865287487 0.81153581737542 0.62500000000000 69.723 > 85 92 Ga 0.49402198620820 0.81153581737542 0.62500000000000 69.723 > 85 93 Ga 0.82735531954153 0.81153581737542 0.62500000000000 69.723 > 85 94 Ga 0.16068865287487 0.81153581737542 0.87500000000000 69.723 > 85 95 Ga 0.49402198620820 0.81153581737542 0.87500000000000 69.723 > 85 96 Ga 0.82735531954153 0.81153581737542 0.87500000000000 69.723 > 85 97 Te 0.08660615104797 0.65479478551872 0.12500000000000 127.600 > 97 98 Te 0.41993948438130 0.65479478551872 0.12500000000000 127.600 > 97 99 Te 0.75327281771464 0.65479478551872 0.12500000000000 127.600 > 97 100 Te 0.08660615104797 0.65479478551872 0.37500000000000 127.600 > 97 101 Te 0.41993948438130 0.65479478551872 0.37500000000000 127.600 > 97 102 Te 0.75327281771464 0.65479478551872 0.37500000000000 127.600 > 97 103 Te 0.08660615104797 0.65479478551872 0.62500000000000 127.600 > 97 104 Te 0.41993948438130 0.65479478551872 0.62500000000000 127.600 > 97 105 Te 0.75327281771464 0.65479478551872 0.62500000000000 127.600 > 97 106 Te 0.08660615104797 0.65479478551872 0.87500000000000 127.600 > 97 107 Te 0.41993948438130 0.65479478551872 0.87500000000000 127.600 > 97 108 Te 0.75327281771464 0.65479478551872 0.87500000000000 127.600 > 97 109 Te 0.25327281771464 0.84520521448128 0.00000000000000 127.600 > 109 110 Te 0.58660615104797 0.84520521448128 0.00000000000000 127.600 > 109 111 Te 0.91993948438130 0.84520521448128 0.00000000000000 127.600 > 109 112 Te 0.25327281771464 0.84520521448128 0.25000000000000 127.600 > 109 113 Te 0.58660615104797 0.84520521448128 0.25000000000000 127.600 > 109 114 Te 0.91993948438130 0.84520521448128 0.25000000000000 127.600 > 109 115 Te 0.25327281771464 0.84520521448128 0.50000000000000 127.600 > 109 116 Te 0.58660615104797 0.84520521448128 0.50000000000000 127.600 > 109 117 Te 0.91993948438130 0.84520521448128 0.50000000000000 127.600 > 109 118 Te 0.25327281771464 0.84520521448128 0.75000000000000 127.600 > 109 119 Te 0.58660615104797 0.84520521448128 0.75000000000000 127.600 > 109 120 Te 0.91993948438130 0.84520521448128 0.75000000000000 127.600 > 109 121 Te 0.08006051561870 0.15479478551872 0.00000000000000 127.600 > 121 122 Te 0.41339384895203 0.15479478551872 0.00000000000000 127.600 > 121 123 Te 0.74672718228536 0.15479478551872 0.00000000000000 127.600 > 121 124 Te 0.08006051561870 0.15479478551872 0.25000000000000 127.600 > 121 125 Te 0.41339384895203 0.15479478551872 0.25000000000000 127.600 > 121 126 Te 0.74672718228536 0.15479478551872 0.25000000000000 127.600 > 121 127 Te 0.08006051561870 0.15479478551872 0.50000000000000 127.600 > 121 128 Te 0.41339384895203 0.15479478551872 0.50000000000000 127.600 > 121 129 Te 0.74672718228536 0.15479478551872 0.50000000000000 127.600 > 121 130 Te 0.08006051561870 0.15479478551872 0.75000000000000 127.600 > 121 131 Te 0.41339384895203 0.15479478551872 0.75000000000000 127.600 > 121 132 Te 0.74672718228536 0.15479478551872 0.75000000000000 127.600 > 121 133 Te 0.24672718228536 0.34520521448128 0.12500000000000 127.600 > 133 134 Te 0.58006051561870 0.34520521448128 0.12500000000000 127.600 > 133 135 Te 0.91339384895203 0.34520521448128 0.12500000000000 127.600 > 133 136 Te 0.24672718228536 0.34520521448128 0.37500000000000 127.600 > 133 137 Te 0.58006051561870 0.34520521448128 0.37500000000000 127.600 > 133 138 Te 0.91339384895203 0.34520521448128 0.37500000000000 127.600 > 133 139 Te 0.24672718228536 0.34520521448128 0.62500000000000 127.600 > 133 140 Te 0.58006051561870 0.34520521448128 0.62500000000000 127.600 > 133 141 Te 0.91339384895203 0.34520521448128 0.62500000000000 127.600 > 133 142 Te 0.24672718228536 0.34520521448128 0.87500000000000 127.600 > 133 143 Te 0.58006051561870 0.34520521448128 0.87500000000000 127.600 > 133 144 Te 0.91339384895203 0.34520521448128 0.87500000000000 127.600 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.4816245 0.0000000 0.0000000 0.0000000 4.7935004 0.0000000 0.0000000 0.0000000 8.7818748 -------------------------- Born effective charges -------------------------- 1 Cl -1.7955574 0.4086234 0.0000000 0.5248288 -1.4846667 0.0000000 0.0000000 0.0000000 -0.8144189 2 Cl -1.7955574 -0.4086234 0.0000000 -0.5248288 -1.4846667 0.0000000 0.0000000 0.0000000 -0.8144189 3 Cl -1.7955574 0.4086234 0.0000000 0.5248288 -1.4846667 0.0000000 0.0000000 0.0000000 -0.8144189 4 Cl -1.7955574 -0.4086234 0.0000000 -0.5248288 -1.4846667 0.0000000 0.0000000 0.0000000 -0.8144189 5 Ga 2.6666690 0.5776875 0.0000000 -0.3800198 1.6155644 0.0000000 0.0000000 0.0000000 2.9401769 6 Ga 2.6666690 -0.5776875 0.0000000 0.3800198 1.6155644 0.0000000 0.0000000 0.0000000 2.9401769 7 Ga 2.6666690 -0.5776875 0.0000000 0.3800198 1.6155644 0.0000000 0.0000000 0.0000000 2.9401769 8 Ga 2.6666690 0.5776875 0.0000000 -0.3800198 1.6155644 0.0000000 0.0000000 0.0000000 2.9401769 9 Te -0.8711117 -0.3110182 0.0000000 -0.3749742 -0.1308978 0.0000000 0.0000000 0.0000000 -2.1257580 10 Te -0.8711117 0.3110182 0.0000000 0.3749742 -0.1308978 0.0000000 0.0000000 0.0000000 -2.1257580 11 Te -0.8711117 0.3110182 0.0000000 0.3749742 -0.1308978 0.0000000 0.0000000 0.0000000 -2.1257580 12 Te -0.8711117 -0.3110182 0.0000000 -0.3749742 -0.1308978 0.0000000 0.0000000 0.0000000 -2.1257580 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:22:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:22:37]------------------------- 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): [3 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.780270700000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.626792570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 4.092216180000000 Atomic positions (fractional): 1 Cl 0.23199745311078 0.92408111818605 0.50000000000000 35.453 2 Cl 0.73199745311078 0.57591888181395 0.00000000000000 35.453 3 Cl 0.76800254688922 0.07591888181395 0.50000000000000 35.453 4 Cl 0.26800254688922 0.42408111818605 0.00000000000000 35.453 5 Ga 0.51793404137540 0.18846418262458 0.50000000000000 69.723 6 Ga 0.98206595862460 0.68846418262458 0.00000000000000 69.723 7 Ga 0.01793404137540 0.31153581737542 0.00000000000000 69.723 8 Ga 0.48206595862460 0.81153581737542 0.50000000000000 69.723 9 Te 0.25981845314391 0.65479478551872 0.50000000000000 127.600 10 Te 0.75981845314391 0.84520521448128 0.00000000000000 127.600 11 Te 0.24018154685609 0.15479478551872 0.00000000000000 127.600 12 Te 0.74018154685609 0.34520521448128 0.50000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.340812100000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.626792570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.368864720000001 Atomic positions (fractional): 1 Cl 0.07733248437026 0.92408111818605 0.12500000000000 35.453 > 1 2 Cl 0.41066581770359 0.92408111818605 0.12500000000000 35.453 > 1 3 Cl 0.74399915103693 0.92408111818605 0.12500000000000 35.453 > 1 4 Cl 0.07733248437026 0.92408111818605 0.37500000000000 35.453 > 1 5 Cl 0.41066581770359 0.92408111818605 0.37500000000000 35.453 > 1 6 Cl 0.74399915103693 0.92408111818605 0.37500000000000 35.453 > 1 7 Cl 0.07733248437026 0.92408111818605 0.62500000000000 35.453 > 1 8 Cl 0.41066581770359 0.92408111818605 0.62500000000000 35.453 > 1 9 Cl 0.74399915103693 0.92408111818605 0.62500000000000 35.453 > 1 10 Cl 0.07733248437026 0.92408111818605 0.87500000000000 35.453 > 1 11 Cl 0.41066581770359 0.92408111818605 0.87500000000000 35.453 > 1 12 Cl 0.74399915103693 0.92408111818605 0.87500000000000 35.453 > 1 13 Cl 0.24399915103693 0.57591888181395 0.00000000000000 35.453 > 13 14 Cl 0.57733248437026 0.57591888181395 0.00000000000000 35.453 > 13 15 Cl 0.91066581770359 0.57591888181395 0.00000000000000 35.453 > 13 16 Cl 0.24399915103693 0.57591888181395 0.25000000000000 35.453 > 13 17 Cl 0.57733248437026 0.57591888181395 0.25000000000000 35.453 > 13 18 Cl 0.91066581770359 0.57591888181395 0.25000000000000 35.453 > 13 19 Cl 0.24399915103693 0.57591888181395 0.50000000000000 35.453 > 13 20 Cl 0.57733248437026 0.57591888181395 0.50000000000000 35.453 > 13 21 Cl 0.91066581770359 0.57591888181395 0.50000000000000 35.453 > 13 22 Cl 0.24399915103693 0.57591888181395 0.75000000000000 35.453 > 13 23 Cl 0.57733248437026 0.57591888181395 0.75000000000000 35.453 > 13 24 Cl 0.91066581770359 0.57591888181395 0.75000000000000 35.453 > 13 25 Cl 0.25600084896307 0.07591888181395 0.12500000000000 35.453 > 25 26 Cl 0.58933418229641 0.07591888181395 0.12500000000000 35.453 > 25 27 Cl 0.92266751562974 0.07591888181395 0.12500000000000 35.453 > 25 28 Cl 0.25600084896307 0.07591888181395 0.37500000000000 35.453 > 25 29 Cl 0.58933418229641 0.07591888181395 0.37500000000000 35.453 > 25 30 Cl 0.92266751562974 0.07591888181395 0.37500000000000 35.453 > 25 31 Cl 0.25600084896307 0.07591888181395 0.62500000000000 35.453 > 25 32 Cl 0.58933418229641 0.07591888181395 0.62500000000000 35.453 > 25 33 Cl 0.92266751562974 0.07591888181395 0.62500000000000 35.453 > 25 34 Cl 0.25600084896307 0.07591888181395 0.87500000000000 35.453 > 25 35 Cl 0.58933418229641 0.07591888181395 0.87500000000000 35.453 > 25 36 Cl 0.92266751562974 0.07591888181395 0.87500000000000 35.453 > 25 37 Cl 0.08933418229641 0.42408111818605 0.00000000000000 35.453 > 37 38 Cl 0.42266751562974 0.42408111818605 0.00000000000000 35.453 > 37 39 Cl 0.75600084896307 0.42408111818605 0.00000000000000 35.453 > 37 40 Cl 0.08933418229641 0.42408111818605 0.25000000000000 35.453 > 37 41 Cl 0.42266751562974 0.42408111818605 0.25000000000000 35.453 > 37 42 Cl 0.75600084896307 0.42408111818605 0.25000000000000 35.453 > 37 43 Cl 0.08933418229641 0.42408111818605 0.50000000000000 35.453 > 37 44 Cl 0.42266751562974 0.42408111818605 0.50000000000000 35.453 > 37 45 Cl 0.75600084896307 0.42408111818605 0.50000000000000 35.453 > 37 46 Cl 0.08933418229641 0.42408111818605 0.75000000000000 35.453 > 37 47 Cl 0.42266751562974 0.42408111818605 0.75000000000000 35.453 > 37 48 Cl 0.75600084896307 0.42408111818605 0.75000000000000 35.453 > 37 49 Ga 0.17264468045847 0.18846418262458 0.12500000000000 69.723 > 49 50 Ga 0.50597801379180 0.18846418262458 0.12500000000000 69.723 > 49 51 Ga 0.83931134712513 0.18846418262458 0.12500000000000 69.723 > 49 52 Ga 0.17264468045847 0.18846418262458 0.37500000000000 69.723 > 49 53 Ga 0.50597801379180 0.18846418262458 0.37500000000000 69.723 > 49 54 Ga 0.83931134712513 0.18846418262458 0.37500000000000 69.723 > 49 55 Ga 0.17264468045847 0.18846418262458 0.62500000000000 69.723 > 49 56 Ga 0.50597801379180 0.18846418262458 0.62500000000000 69.723 > 49 57 Ga 0.83931134712513 0.18846418262458 0.62500000000000 69.723 > 49 58 Ga 0.17264468045847 0.18846418262458 0.87500000000000 69.723 > 49 59 Ga 0.50597801379180 0.18846418262458 0.87500000000000 69.723 > 49 60 Ga 0.83931134712513 0.18846418262458 0.87500000000000 69.723 > 49 61 Ga 0.32735531954153 0.68846418262458 0.00000000000000 69.723 > 61 62 Ga 0.66068865287487 0.68846418262458 0.00000000000000 69.723 > 61 63 Ga 0.99402198620820 0.68846418262458 0.00000000000000 69.723 > 61 64 Ga 0.32735531954153 0.68846418262458 0.25000000000000 69.723 > 61 65 Ga 0.66068865287487 0.68846418262458 0.25000000000000 69.723 > 61 66 Ga 0.99402198620820 0.68846418262458 0.25000000000000 69.723 > 61 67 Ga 0.32735531954153 0.68846418262458 0.50000000000000 69.723 > 61 68 Ga 0.66068865287487 0.68846418262458 0.50000000000000 69.723 > 61 69 Ga 0.99402198620820 0.68846418262458 0.50000000000000 69.723 > 61 70 Ga 0.32735531954153 0.68846418262458 0.75000000000000 69.723 > 61 71 Ga 0.66068865287487 0.68846418262458 0.75000000000000 69.723 > 61 72 Ga 0.99402198620820 0.68846418262458 0.75000000000000 69.723 > 61 73 Ga 0.00597801379180 0.31153581737542 0.00000000000000 69.723 > 73 74 Ga 0.33931134712513 0.31153581737542 0.00000000000000 69.723 > 73 75 Ga 0.67264468045847 0.31153581737542 0.00000000000000 69.723 > 73 76 Ga 0.00597801379180 0.31153581737542 0.25000000000000 69.723 > 73 77 Ga 0.33931134712513 0.31153581737542 0.25000000000000 69.723 > 73 78 Ga 0.67264468045847 0.31153581737542 0.25000000000000 69.723 > 73 79 Ga 0.00597801379180 0.31153581737542 0.50000000000000 69.723 > 73 80 Ga 0.33931134712513 0.31153581737542 0.50000000000000 69.723 > 73 81 Ga 0.67264468045847 0.31153581737542 0.50000000000000 69.723 > 73 82 Ga 0.00597801379180 0.31153581737542 0.75000000000000 69.723 > 73 83 Ga 0.33931134712513 0.31153581737542 0.75000000000000 69.723 > 73 84 Ga 0.67264468045847 0.31153581737542 0.75000000000000 69.723 > 73 85 Ga 0.16068865287487 0.81153581737542 0.12500000000000 69.723 > 85 86 Ga 0.49402198620820 0.81153581737542 0.12500000000000 69.723 > 85 87 Ga 0.82735531954153 0.81153581737542 0.12500000000000 69.723 > 85 88 Ga 0.16068865287487 0.81153581737542 0.37500000000000 69.723 > 85 89 Ga 0.49402198620820 0.81153581737542 0.37500000000000 69.723 > 85 90 Ga 0.82735531954153 0.81153581737542 0.37500000000000 69.723 > 85 91 Ga 0.16068865287487 0.81153581737542 0.62500000000000 69.723 > 85 92 Ga 0.49402198620820 0.81153581737542 0.62500000000000 69.723 > 85 93 Ga 0.82735531954153 0.81153581737542 0.62500000000000 69.723 > 85 94 Ga 0.16068865287487 0.81153581737542 0.87500000000000 69.723 > 85 95 Ga 0.49402198620820 0.81153581737542 0.87500000000000 69.723 > 85 96 Ga 0.82735531954153 0.81153581737542 0.87500000000000 69.723 > 85 97 Te 0.08660615104797 0.65479478551872 0.12500000000000 127.600 > 97 98 Te 0.41993948438130 0.65479478551872 0.12500000000000 127.600 > 97 99 Te 0.75327281771464 0.65479478551872 0.12500000000000 127.600 > 97 100 Te 0.08660615104797 0.65479478551872 0.37500000000000 127.600 > 97 101 Te 0.41993948438130 0.65479478551872 0.37500000000000 127.600 > 97 102 Te 0.75327281771464 0.65479478551872 0.37500000000000 127.600 > 97 103 Te 0.08660615104797 0.65479478551872 0.62500000000000 127.600 > 97 104 Te 0.41993948438130 0.65479478551872 0.62500000000000 127.600 > 97 105 Te 0.75327281771464 0.65479478551872 0.62500000000000 127.600 > 97 106 Te 0.08660615104797 0.65479478551872 0.87500000000000 127.600 > 97 107 Te 0.41993948438130 0.65479478551872 0.87500000000000 127.600 > 97 108 Te 0.75327281771464 0.65479478551872 0.87500000000000 127.600 > 97 109 Te 0.25327281771464 0.84520521448128 0.00000000000000 127.600 > 109 110 Te 0.58660615104797 0.84520521448128 0.00000000000000 127.600 > 109 111 Te 0.91993948438130 0.84520521448128 0.00000000000000 127.600 > 109 112 Te 0.25327281771464 0.84520521448128 0.25000000000000 127.600 > 109 113 Te 0.58660615104797 0.84520521448128 0.25000000000000 127.600 > 109 114 Te 0.91993948438130 0.84520521448128 0.25000000000000 127.600 > 109 115 Te 0.25327281771464 0.84520521448128 0.50000000000000 127.600 > 109 116 Te 0.58660615104797 0.84520521448128 0.50000000000000 127.600 > 109 117 Te 0.91993948438130 0.84520521448128 0.50000000000000 127.600 > 109 118 Te 0.25327281771464 0.84520521448128 0.75000000000000 127.600 > 109 119 Te 0.58660615104797 0.84520521448128 0.75000000000000 127.600 > 109 120 Te 0.91993948438130 0.84520521448128 0.75000000000000 127.600 > 109 121 Te 0.08006051561870 0.15479478551872 0.00000000000000 127.600 > 121 122 Te 0.41339384895203 0.15479478551872 0.00000000000000 127.600 > 121 123 Te 0.74672718228536 0.15479478551872 0.00000000000000 127.600 > 121 124 Te 0.08006051561870 0.15479478551872 0.25000000000000 127.600 > 121 125 Te 0.41339384895203 0.15479478551872 0.25000000000000 127.600 > 121 126 Te 0.74672718228536 0.15479478551872 0.25000000000000 127.600 > 121 127 Te 0.08006051561870 0.15479478551872 0.50000000000000 127.600 > 121 128 Te 0.41339384895203 0.15479478551872 0.50000000000000 127.600 > 121 129 Te 0.74672718228536 0.15479478551872 0.50000000000000 127.600 > 121 130 Te 0.08006051561870 0.15479478551872 0.75000000000000 127.600 > 121 131 Te 0.41339384895203 0.15479478551872 0.75000000000000 127.600 > 121 132 Te 0.74672718228536 0.15479478551872 0.75000000000000 127.600 > 121 133 Te 0.24672718228536 0.34520521448128 0.12500000000000 127.600 > 133 134 Te 0.58006051561870 0.34520521448128 0.12500000000000 127.600 > 133 135 Te 0.91339384895203 0.34520521448128 0.12500000000000 127.600 > 133 136 Te 0.24672718228536 0.34520521448128 0.37500000000000 127.600 > 133 137 Te 0.58006051561870 0.34520521448128 0.37500000000000 127.600 > 133 138 Te 0.91339384895203 0.34520521448128 0.37500000000000 127.600 > 133 139 Te 0.24672718228536 0.34520521448128 0.62500000000000 127.600 > 133 140 Te 0.58006051561870 0.34520521448128 0.62500000000000 127.600 > 133 141 Te 0.91339384895203 0.34520521448128 0.62500000000000 127.600 > 133 142 Te 0.24672718228536 0.34520521448128 0.87500000000000 127.600 > 133 143 Te 0.58006051561870 0.34520521448128 0.87500000000000 127.600 > 133 144 Te 0.91339384895203 0.34520521448128 0.87500000000000 127.600 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.4816245 0.0000000 0.0000000 0.0000000 4.7935004 0.0000000 0.0000000 0.0000000 8.7818748 -------------------------- Born effective charges -------------------------- 1 Cl -1.7955574 0.4086234 0.0000000 0.5248288 -1.4846667 0.0000000 0.0000000 0.0000000 -0.8144189 2 Cl -1.7955574 -0.4086234 0.0000000 -0.5248288 -1.4846667 0.0000000 0.0000000 0.0000000 -0.8144189 3 Cl -1.7955574 0.4086234 0.0000000 0.5248288 -1.4846667 0.0000000 0.0000000 0.0000000 -0.8144189 4 Cl -1.7955574 -0.4086234 0.0000000 -0.5248288 -1.4846667 0.0000000 0.0000000 0.0000000 -0.8144189 5 Ga 2.6666690 0.5776875 0.0000000 -0.3800198 1.6155644 0.0000000 0.0000000 0.0000000 2.9401769 6 Ga 2.6666690 -0.5776875 0.0000000 0.3800198 1.6155644 0.0000000 0.0000000 0.0000000 2.9401769 7 Ga 2.6666690 -0.5776875 0.0000000 0.3800198 1.6155644 0.0000000 0.0000000 0.0000000 2.9401769 8 Ga 2.6666690 0.5776875 0.0000000 -0.3800198 1.6155644 0.0000000 0.0000000 0.0000000 2.9401769 9 Te -0.8711117 -0.3110182 0.0000000 -0.3749742 -0.1308978 0.0000000 0.0000000 0.0000000 -2.1257580 10 Te -0.8711117 0.3110182 0.0000000 0.3749742 -0.1308978 0.0000000 0.0000000 0.0000000 -2.1257580 11 Te -0.8711117 0.3110182 0.0000000 0.3749742 -0.1308978 0.0000000 0.0000000 0.0000000 -2.1257580 12 Te -0.8711117 -0.3110182 0.0000000 -0.3749742 -0.1308978 0.0000000 0.0000000 0.0000000 -2.1257580 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 3 12 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 315, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/70) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.504 ( 0.000 0.000 0.000) 0.000 0.620 ( 0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.992 ( 0.000 0.000 0.000) 0.000 3.052 ( 0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.890 ( 0.000 0.000 0.000) 0.000 4.921 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.496 ( 0.000 0.000 0.000) 0.000 5.557 ( 0.000 0.000 0.000) 0.000 5.558 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 6.220 ( 0.000 0.000 0.000) 0.000 7.086 ( 0.000 0.000 0.000) 0.000 7.147 ( 0.000 0.000 0.000) 0.000 10.269 ( 0.000 0.000 0.000) 0.000 10.496 ( 0.000 0.000 0.000) 0.000 10.587 ( 0.000 0.000 0.000) 0.000 10.642 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/70) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 14.298 0.000 0.000) 14.298 0.443 ( 22.075 0.000 0.000) 22.075 0.521 ( 27.694 0.000 0.000) 27.694 0.659 ( 13.615 0.000 0.000) 13.615 0.746 ( -2.775 0.000 0.000) 2.775 0.815 ( 16.099 0.000 0.000) 16.099 1.620 ( -2.626 0.000 0.000) 2.626 1.628 ( -2.242 0.000 0.000) 2.242 1.905 ( -2.859 0.000 0.000) 2.859 2.040 ( -0.236 0.000 0.000) 0.236 2.172 ( 0.626 0.000 0.000) 0.626 2.208 ( -0.093 0.000 0.000) 0.093 2.220 ( 0.395 0.000 0.000) 0.395 2.285 ( -0.085 0.000 0.000) 0.085 2.356 ( 0.009 0.000 0.000) 0.009 2.547 ( -2.855 0.000 0.000) 2.855 3.061 ( 0.402 0.000 0.000) 0.402 3.187 ( -10.416 0.000 0.000) 10.416 3.367 ( 1.438 0.000 0.000) 1.438 3.427 ( -2.497 0.000 0.000) 2.497 4.108 ( 8.180 0.000 0.000) 8.180 4.149 ( 7.087 0.000 0.000) 7.087 4.859 ( -3.000 0.000 0.000) 3.000 4.892 ( -3.234 0.000 0.000) 3.234 5.488 ( 0.323 0.000 0.000) 0.323 5.498 ( 0.174 0.000 0.000) 0.174 5.558 ( 0.052 0.000 0.000) 0.052 5.559 ( 0.081 0.000 0.000) 0.081 6.295 ( 7.509 0.000 0.000) 7.509 6.702 ( 1.077 0.000 0.000) 1.077 7.089 ( -0.005 0.000 0.000) 0.005 7.141 ( -0.430 0.000 0.000) 0.430 10.285 ( 1.758 0.000 0.000) 1.758 10.522 ( 2.453 0.000 0.000) 2.453 10.603 ( 1.654 0.000 0.000) 1.654 10.969 ( -1.245 0.000 0.000) 1.245 ======================= Grid point 2 (3/70) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 13.710 0.000 0.000) 13.710 0.700 ( 0.516 0.000 0.000) 0.516 0.832 ( 18.013 0.000 0.000) 18.013 0.940 ( 14.222 0.000 0.000) 14.222 1.031 ( 23.628 0.000 0.000) 23.628 1.132 ( 16.165 0.000 0.000) 16.165 1.556 ( -3.818 0.000 0.000) 3.818 1.572 ( -3.287 0.000 0.000) 3.287 1.864 ( -1.091 0.000 0.000) 1.091 2.008 ( -2.792 0.000 0.000) 2.792 2.190 ( 1.213 0.000 0.000) 1.213 2.207 ( 0.020 0.000 0.000) 0.020 2.228 ( 0.297 0.000 0.000) 0.297 2.286 ( -0.498 0.000 0.000) 0.498 2.354 ( -0.359 0.000 0.000) 0.359 2.483 ( -2.835 0.000 0.000) 2.835 2.995 ( -8.775 0.000 0.000) 8.775 3.043 ( -2.614 0.000 0.000) 2.614 3.361 ( -3.643 0.000 0.000) 3.643 3.390 ( 0.305 0.000 0.000) 0.305 4.267 ( 7.361 0.000 0.000) 7.361 4.295 ( 7.454 0.000 0.000) 7.454 4.785 ( -4.483 0.000 0.000) 4.483 4.797 ( -6.293 0.000 0.000) 6.293 5.498 ( 0.639 0.000 0.000) 0.639 5.503 ( 0.418 0.000 0.000) 0.418 5.558 ( -0.061 0.000 0.000) 0.061 5.560 ( -0.027 0.000 0.000) 0.027 6.470 ( 9.919 0.000 0.000) 9.919 6.737 ( 2.634 0.000 0.000) 2.634 7.072 ( -1.806 0.000 0.000) 1.806 7.132 ( -0.812 0.000 0.000) 0.812 10.339 ( 3.932 0.000 0.000) 3.932 10.572 ( 2.295 0.000 0.000) 2.295 10.650 ( 3.194 0.000 0.000) 3.194 10.948 ( -0.737 0.000 0.000) 0.737 ======================= Grid point 3 (4/70) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 12.282 0.000 0.000) 12.282 0.875 ( 14.644 0.000 0.000) 14.644 1.126 ( 12.419 0.000 0.000) 12.419 1.178 ( 10.306 0.000 0.000) 10.306 1.338 ( 8.035 0.000 0.000) 8.035 1.411 ( 8.527 0.000 0.000) 8.527 1.482 ( -3.748 0.000 0.000) 3.748 1.508 ( -3.387 0.000 0.000) 3.387 1.877 ( 2.534 0.000 0.000) 2.534 1.980 ( 2.877 0.000 0.000) 2.877 2.204 ( 0.224 0.000 0.000) 0.224 2.226 ( 1.957 0.000 0.000) 1.957 2.229 ( -0.157 0.000 0.000) 0.157 2.235 ( -4.754 0.000 0.000) 4.754 2.340 ( -1.105 0.000 0.000) 1.105 2.456 ( -1.200 0.000 0.000) 1.200 2.877 ( -2.952 0.000 0.000) 2.952 2.972 ( -3.887 0.000 0.000) 3.887 3.290 ( -3.845 0.000 0.000) 3.845 3.356 ( -4.031 0.000 0.000) 4.031 4.382 ( 4.798 0.000 0.000) 4.798 4.424 ( 5.881 0.000 0.000) 5.881 4.667 ( -6.723 0.000 0.000) 6.723 4.695 ( -4.738 0.000 0.000) 4.738 5.512 ( 0.881 0.000 0.000) 0.881 5.514 ( 0.686 0.000 0.000) 0.686 5.554 ( -0.364 0.000 0.000) 0.364 5.557 ( -0.347 0.000 0.000) 0.347 6.655 ( 9.007 0.000 0.000) 9.007 6.806 ( 4.613 0.000 0.000) 4.613 7.020 ( -3.588 0.000 0.000) 3.588 7.097 ( -3.012 0.000 0.000) 3.012 10.430 ( 5.250 0.000 0.000) 5.250 10.599 ( 0.437 0.000 0.000) 0.437 10.723 ( 4.327 0.000 0.000) 4.327 10.933 ( -1.238 0.000 0.000) 1.238 ======================= Grid point 4 (5/70) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 16.335 0.000 0.000) 16.335 1.161 ( 14.294 0.000 0.000) 14.294 1.309 ( 6.889 0.000 0.000) 6.889 1.321 ( -9.252 0.000 0.000) 9.252 1.338 ( 6.525 0.000 0.000) 6.525 1.391 ( -8.399 0.000 0.000) 8.399 1.409 ( -4.057 0.000 0.000) 4.057 1.438 ( -4.123 0.000 0.000) 4.123 1.970 ( 7.535 0.000 0.000) 7.535 2.120 ( -7.105 0.000 0.000) 7.105 2.159 ( 12.393 0.000 0.000) 12.393 2.211 ( 0.514 0.000 0.000) 0.514 2.222 ( -0.550 0.000 0.000) 0.550 2.268 ( 2.341 0.000 0.000) 2.341 2.311 ( -1.932 0.000 0.000) 1.932 2.371 ( -8.372 0.000 0.000) 8.372 2.885 ( 2.818 0.000 0.000) 2.818 2.926 ( -1.188 0.000 0.000) 1.188 3.224 ( -2.118 0.000 0.000) 2.118 3.254 ( -5.109 0.000 0.000) 5.109 4.465 ( 4.154 0.000 0.000) 4.154 4.523 ( 4.580 0.000 0.000) 4.580 4.552 ( -5.146 0.000 0.000) 5.146 4.607 ( -4.391 0.000 0.000) 4.391 5.529 ( 0.816 0.000 0.000) 0.816 5.530 ( 0.930 0.000 0.000) 0.930 5.544 ( -0.687 0.000 0.000) 0.687 5.546 ( -0.721 0.000 0.000) 0.721 6.812 ( 7.251 0.000 0.000) 7.251 6.909 ( 5.811 0.000 0.000) 5.811 6.934 ( -5.440 0.000 0.000) 5.440 7.017 ( -5.143 0.000 0.000) 5.143 10.526 ( 4.324 0.000 0.000) 4.324 10.586 ( -1.864 0.000 0.000) 1.864 10.810 ( 4.579 0.000 0.000) 4.579 10.889 ( -3.360 0.000 0.000) 3.360 ======================= Grid point 9 (6/70) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 0.000 9.998 0.000) 9.998 0.297 ( 0.000 11.759 0.000) 11.759 0.370 ( 0.000 13.376 0.000) 13.376 0.435 ( 0.000 -5.844 0.000) 5.844 0.544 ( 0.000 -5.455 0.000) 5.455 0.671 ( 0.000 -8.566 0.000) 8.566 1.649 ( 0.000 0.123 0.000) 0.123 1.650 ( 0.000 -0.010 0.000) 0.010 1.954 ( 0.000 0.753 0.000) 0.753 1.974 ( 0.000 -0.788 0.000) 0.788 2.165 ( 0.000 0.004 0.000) 0.004 2.174 ( 0.000 -0.958 0.000) 0.958 2.274 ( 0.000 2.866 0.000) 2.866 2.332 ( 0.000 -1.967 0.000) 1.967 2.380 ( 0.000 4.768 0.000) 4.768 2.504 ( 0.000 -5.256 0.000) 5.256 3.052 ( 0.000 4.276 0.000) 4.276 3.147 ( 0.000 -3.471 0.000) 3.471 3.334 ( 0.000 0.320 0.000) 0.320 3.344 ( 0.000 -0.486 0.000) 0.486 4.029 ( 0.000 1.001 0.000) 1.001 4.053 ( 0.000 -0.989 0.000) 0.989 4.901 ( 0.000 0.623 0.000) 0.623 4.915 ( 0.000 -0.498 0.000) 0.498 5.488 ( 0.000 0.217 0.000) 0.217 5.493 ( 0.000 -0.223 0.000) 0.223 5.557 ( 0.000 0.032 0.000) 0.032 5.558 ( 0.000 -0.026 0.000) 0.026 6.217 ( 0.000 0.084 0.000) 0.084 6.219 ( 0.000 -0.078 0.000) 0.078 7.150 ( 0.000 0.259 0.000) 0.259 7.157 ( 0.000 -0.253 0.000) 0.253 10.511 ( 0.000 1.300 0.000) 1.300 10.551 ( 0.000 -2.068 0.000) 2.068 10.678 ( 0.000 2.016 0.000) 2.016 10.716 ( 0.000 -1.258 0.000) 1.258 ======================= Grid point 10 (7/70) ======================= q-point: ( 0.11 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( 7.657 7.615 0.000) 10.799 0.505 ( 18.963 4.650 0.000) 19.525 0.554 ( 2.121 -10.628 0.000) 10.837 0.612 ( 14.998 -3.909 0.000) 15.499 0.693 ( 19.990 8.492 0.000) 21.719 0.833 ( 15.538 -2.528 0.000) 15.743 1.623 ( -2.532 0.203 0.000) 2.540 1.627 ( -2.340 -0.092 0.000) 2.342 1.930 ( -1.952 2.170 0.000) 2.918 1.992 ( -0.038 -2.891 0.000) 2.891 2.170 ( 0.533 -0.065 0.000) 0.537 2.177 ( 0.318 -0.861 0.000) 0.918 2.275 ( 0.075 2.832 0.000) 2.833 2.333 ( 0.022 -1.957 0.000) 1.957 2.388 ( 0.015 6.789 0.000) 6.789 2.528 ( -1.485 -3.801 0.000) 4.081 3.035 ( -0.350 -0.372 0.000) 0.511 3.090 ( -5.363 -4.537 0.000) 7.024 3.365 ( 1.249 0.808 0.000) 1.488 3.398 ( 1.104 -1.725 0.000) 2.048 4.115 ( 7.733 0.604 0.000) 7.757 4.133 ( 7.356 -0.923 0.000) 7.414 4.871 ( -3.051 0.776 0.000) 3.148 4.887 ( -3.121 -0.490 0.000) 3.159 5.491 ( 0.287 0.188 0.000) 0.343 5.495 ( 0.212 -0.192 0.000) 0.286 5.558 ( 0.058 0.037 0.000) 0.069 5.559 ( 0.072 -0.032 0.000) 0.079 6.320 ( 9.195 2.531 0.000) 9.537 6.446 ( 13.592 -9.956 0.000) 16.848 7.124 ( -1.789 1.277 0.000) 2.198 7.145 ( -1.036 -0.386 0.000) 1.106 10.421 ( -4.634 5.700 0.000) 7.346 10.500 ( -0.864 -1.948 0.000) 2.131 10.675 ( 3.041 6.010 0.000) 6.735 10.839 ( 3.415 -7.863 0.000) 8.572 ======================= Grid point 11 (8/70) ======================= q-point: ( 0.22 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 13.055 0.119 0.000) 13.055 0.604 ( 5.789 -5.940 0.000) 8.295 0.860 ( 16.948 2.181 0.000) 17.088 0.914 ( 15.061 -2.112 0.000) 15.208 1.101 ( 19.929 4.142 0.000) 20.355 1.151 ( 15.986 0.143 0.000) 15.986 1.561 ( -3.691 0.381 0.000) 3.711 1.569 ( -3.427 -0.280 0.000) 3.439 1.894 ( -1.488 2.595 0.000) 2.991 1.966 ( -2.170 -3.108 0.000) 3.791 2.185 ( 0.776 -0.299 0.000) 0.832 2.187 ( 0.919 -0.501 0.000) 1.046 2.275 ( -0.166 2.686 0.000) 2.692 2.331 ( -0.324 -1.915 0.000) 1.942 2.366 ( -2.147 5.371 0.000) 5.784 2.463 ( -3.761 -2.368 0.000) 4.445 2.980 ( -5.407 -0.266 0.000) 5.414 3.010 ( -2.926 -2.303 0.000) 3.724 3.365 ( -1.829 0.615 0.000) 1.929 3.384 ( -1.054 -0.709 0.000) 1.271 4.270 ( 7.436 0.346 0.000) 7.444 4.284 ( 7.519 -0.750 0.000) 7.556 4.791 ( -4.962 0.412 0.000) 4.979 4.798 ( -5.864 -0.076 0.000) 5.864 5.499 ( 0.585 0.115 0.000) 0.596 5.502 ( 0.474 -0.117 0.000) 0.488 5.558 ( -0.054 0.048 0.000) 0.072 5.560 ( -0.037 -0.046 0.000) 0.059 6.512 ( 9.824 3.710 0.000) 10.501 6.636 ( 7.265 -6.623 0.000) 9.831 7.091 ( -1.905 1.405 0.000) 2.367 7.122 ( -1.449 -1.000 0.000) 1.761 10.404 ( 1.904 4.568 0.000) 4.949 10.506 ( 1.462 -4.064 0.000) 4.319 10.737 ( 3.062 5.766 0.000) 6.528 10.876 ( 1.113 -5.578 0.000) 5.688 ======================= Grid point 12 (9/70) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 14.120 1.188 0.000) 14.170 0.827 ( 15.345 -3.143 0.000) 15.664 1.138 ( 11.846 1.009 0.000) 11.888 1.165 ( 10.786 -1.077 0.000) 10.839 1.371 ( 6.957 2.120 0.000) 7.273 1.405 ( 7.281 -0.709 0.000) 7.315 1.489 ( -3.661 0.554 0.000) 3.703 1.502 ( -3.486 -0.469 0.000) 3.518 1.894 ( 2.282 1.751 0.000) 2.876 1.948 ( 2.452 -2.443 0.000) 3.461 2.200 ( 0.959 0.234 0.000) 0.987 2.214 ( 1.724 -0.760 0.000) 1.884 2.267 ( -0.679 2.358 0.000) 2.454 2.303 ( -4.303 4.927 0.000) 6.542 2.318 ( -1.020 -1.808 0.000) 2.076 2.410 ( -2.542 -3.766 0.000) 4.543 2.900 ( -2.143 1.809 0.000) 2.804 2.946 ( -2.746 -1.945 0.000) 3.365 3.308 ( -3.925 1.338 0.000) 4.147 3.340 ( -3.997 -1.276 0.000) 4.196 4.390 ( 5.091 0.658 0.000) 5.133 4.410 ( 5.628 -0.985 0.000) 5.713 4.676 ( -6.285 0.689 0.000) 6.323 4.691 ( -5.290 -0.432 0.000) 5.308 5.513 ( 0.832 0.033 0.000) 0.833 5.514 ( 0.734 -0.034 0.000) 0.735 5.555 ( -0.360 0.058 0.000) 0.364 5.556 ( -0.351 -0.058 0.000) 0.356 6.687 ( 8.369 2.652 0.000) 8.780 6.761 ( 6.253 -3.345 0.000) 7.091 7.041 ( -3.442 1.619 0.000) 3.804 7.080 ( -3.166 -1.434 0.000) 3.476 10.468 ( 4.196 2.976 0.000) 5.145 10.546 ( 2.316 -3.494 0.000) 4.192 10.787 ( 2.141 4.370 0.000) 4.867 10.887 ( -0.153 -3.739 0.000) 3.742 ======================= Grid point 13 (10/70) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 15.982 1.662 0.000) 16.068 1.127 ( 14.911 -2.413 0.000) 15.105 1.315 ( 6.685 0.460 0.000) 6.701 1.329 ( 6.421 -0.650 0.000) 6.454 1.340 ( -9.264 1.358 0.000) 9.363 1.373 ( -8.891 -1.366 0.000) 8.995 1.418 ( -3.902 0.626 0.000) 3.952 1.432 ( -4.018 -0.500 0.000) 4.049 1.999 ( 7.804 2.496 0.000) 8.193 2.071 ( 5.553 -3.230 0.000) 6.424 2.219 ( -2.118 4.174 0.000) 4.681 2.222 ( 1.295 1.061 0.000) 1.675 2.244 ( -0.209 0.817 0.000) 0.843 2.256 ( 1.081 -0.216 0.000) 1.103 2.291 ( -1.754 -1.577 0.000) 2.359 2.320 ( -7.192 -3.969 0.000) 8.215 2.908 ( 2.144 1.457 0.000) 2.592 2.928 ( 0.241 -0.153 0.000) 0.285 3.230 ( -2.979 0.549 0.000) 3.029 3.246 ( -4.483 -0.671 0.000) 4.533 4.477 ( 4.317 1.020 0.000) 4.436 4.505 ( 4.451 -1.266 0.000) 4.628 4.567 ( -4.968 1.122 0.000) 5.093 4.594 ( -4.686 -1.049 0.000) 4.802 5.529 ( 0.841 0.026 0.000) 0.841 5.530 ( 0.897 -0.030 0.000) 0.897 5.544 ( -0.691 0.057 0.000) 0.693 5.546 ( -0.709 -0.054 0.000) 0.711 6.834 ( 6.917 1.804 0.000) 7.149 6.881 ( 5.845 -1.988 0.000) 6.174 6.958 ( -4.929 1.732 0.000) 5.224 6.999 ( -5.138 -1.513 0.000) 5.356 10.545 ( 3.242 1.408 0.000) 3.534 10.576 ( 0.195 -1.010 0.000) 1.029 10.826 ( 2.058 1.372 0.000) 2.474 10.866 ( -1.868 -1.798 0.000) 2.593 ======================= Grid point 27 (11/70) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.170 ( 0.000 0.000 11.053) 11.053 0.366 ( 0.000 0.000 21.385) 21.385 0.706 ( 0.000 0.000 22.970) 22.970 0.742 ( 0.000 0.000 -1.917) 1.917 0.786 ( 0.000 0.000 23.298) 23.298 0.901 ( 0.000 0.000 28.337) 28.337 1.768 ( 0.000 0.000 9.663) 9.663 1.801 ( 0.000 0.000 12.779) 12.779 1.921 ( 0.000 0.000 -3.599) 3.599 1.937 ( 0.000 0.000 -0.689) 0.689 2.252 ( 0.000 0.000 0.704) 0.704 2.297 ( 0.000 0.000 10.112) 10.112 2.347 ( 0.000 0.000 8.686) 8.686 2.426 ( 0.000 0.000 5.685) 5.685 2.508 ( 0.000 0.000 7.336) 7.336 2.576 ( 0.000 0.000 1.224) 1.224 2.943 ( 0.000 0.000 -3.783) 3.783 3.025 ( 0.000 0.000 -2.480) 2.480 3.320 ( 0.000 0.000 -0.863) 0.863 3.335 ( 0.000 0.000 -1.470) 1.470 4.001 ( 0.000 0.000 -1.212) 1.212 4.055 ( 0.000 0.000 -0.978) 0.978 4.844 ( 0.000 0.000 -4.470) 4.470 4.874 ( 0.000 0.000 -4.542) 4.542 5.520 ( 0.000 0.000 3.084) 3.084 5.534 ( 0.000 0.000 3.282) 3.282 5.737 ( 0.000 0.000 13.589) 13.589 6.131 ( 0.000 0.000 -6.295) 6.295 6.213 ( 0.000 0.000 0.239) 0.239 6.421 ( 0.000 0.000 5.524) 5.524 7.029 ( 0.000 0.000 -5.256) 5.256 7.084 ( 0.000 0.000 -5.830) 5.830 10.261 ( 0.000 0.000 -0.667) 0.667 10.495 ( 0.000 0.000 -0.061) 0.061 10.564 ( 0.000 0.000 -1.681) 1.681 10.583 ( 0.000 0.000 -5.099) 5.099 ======================= Grid point 28 (12/70) ======================= q-point: ( 0.11 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 13.410 0.000 7.292) 15.264 0.442 ( 12.456 0.000 10.190) 16.093 0.729 ( 4.951 0.000 6.956) 8.538 0.731 ( -1.020 0.000 -0.371) 1.085 0.980 ( 18.209 0.000 28.798) 34.072 1.108 ( 14.582 0.000 24.255) 28.301 1.750 ( -1.743 0.000 10.177) 10.325 1.773 ( -2.708 0.000 12.705) 12.991 1.873 ( -2.211 0.000 -1.268) 2.549 1.972 ( 0.713 0.000 -3.627) 3.696 2.251 ( -0.036 0.000 0.837) 0.837 2.294 ( -0.335 0.000 9.414) 9.420 2.343 ( -0.212 0.000 8.147) 8.150 2.414 ( -5.597 0.000 12.507) 13.702 2.418 ( -1.233 0.000 4.388) 4.558 2.559 ( -1.497 0.000 2.682) 3.072 2.998 ( -0.550 0.000 -10.553) 10.567 3.030 ( 0.046 0.000 -2.875) 2.876 3.323 ( 0.150 0.000 -2.803) 2.807 3.347 ( 1.102 0.000 -1.764) 2.080 4.081 ( 7.182 0.000 -2.360) 7.560 4.117 ( 5.875 0.000 -2.191) 6.271 4.816 ( -2.738 0.000 -4.183) 4.999 4.845 ( -3.107 0.000 -4.456) 5.432 5.524 ( 0.440 0.000 3.189) 3.219 5.537 ( 0.250 0.000 3.371) 3.380 5.712 ( -2.133 0.000 11.948) 12.137 5.860 ( -12.955 0.000 11.498) 17.322 6.294 ( 6.835 0.000 0.389) 6.846 6.579 ( 6.651 0.000 -5.958) 8.930 7.028 ( -0.322 0.000 -5.598) 5.607 7.077 ( -0.541 0.000 -5.921) 5.946 10.277 ( 1.707 0.000 -0.689) 1.841 10.501 ( 1.564 0.000 -1.670) 2.288 10.580 ( 1.569 0.000 -1.822) 2.404 10.724 ( 8.007 0.000 -11.757) 14.224 ======================= Grid point 29 (13/70) ======================= q-point: ( 0.22 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 12.889 0.000 5.856) 14.157 0.731 ( 2.895 0.000 3.558) 4.587 0.780 ( 19.851 0.000 -1.824) 19.935 0.913 ( 12.634 0.000 -1.553) 12.729 1.311 ( 13.370 0.000 20.927) 24.833 1.381 ( 12.732 0.000 20.496) 24.128 1.707 ( -2.615 0.000 11.375) 11.672 1.710 ( -3.514 0.000 12.977) 13.445 1.852 ( 0.546 0.000 -0.098) 0.555 1.969 ( -0.290 0.000 -2.262) 2.281 2.243 ( -1.537 0.000 1.013) 1.841 2.286 ( -0.355 0.000 7.864) 7.872 2.328 ( -3.530 0.000 10.025) 10.628 2.340 ( -0.478 0.000 2.510) 2.555 2.381 ( -1.790 0.000 5.455) 5.741 2.533 ( -0.943 0.000 5.554) 5.633 2.925 ( -5.067 0.000 -5.306) 7.337 3.007 ( -2.624 0.000 -3.247) 4.175 3.309 ( -1.640 0.000 -3.214) 3.609 3.363 ( -0.020 0.000 -2.404) 2.404 4.226 ( 7.024 0.000 -3.713) 7.946 4.248 ( 7.142 0.000 -3.775) 8.078 4.747 ( -4.340 0.000 -3.739) 5.728 4.757 ( -5.739 0.000 -3.817) 6.893 5.536 ( 0.843 0.000 3.478) 3.579 5.544 ( 0.552 0.000 3.606) 3.648 5.670 ( -2.069 0.000 9.044) 9.278 5.704 ( -4.706 0.000 10.060) 11.106 6.449 ( 8.730 0.000 -1.649) 8.885 6.667 ( 3.700 0.000 -5.511) 6.638 7.007 ( -1.933 0.000 -6.021) 6.323 7.063 ( -1.143 0.000 -6.408) 6.509 10.328 ( 3.596 0.000 -1.029) 3.740 10.538 ( 1.787 0.000 -3.049) 3.534 10.623 ( 2.840 0.000 -2.337) 3.678 10.823 ( 2.805 0.000 -9.684) 10.082 ======================= Grid point 30 (14/70) ======================= q-point: ( 0.33 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 10.999 0.000 4.550) 11.903 0.910 ( 12.857 0.000 3.387) 13.295 1.138 ( 16.153 0.000 -2.888) 16.409 1.167 ( 12.525 0.000 -3.937) 13.129 1.445 ( 1.203 0.000 11.494) 11.557 1.515 ( 0.119 0.000 9.964) 9.965 1.643 ( -3.271 0.000 13.695) 14.080 1.657 ( -2.611 0.000 12.805) 13.069 1.916 ( 4.683 0.000 5.085) 6.913 2.002 ( 4.819 0.000 3.143) 5.754 2.173 ( -5.149 0.000 -1.763) 5.443 2.280 ( -0.661 0.000 6.911) 6.942 2.296 ( 1.528 0.000 6.631) 6.805 2.313 ( -2.541 0.000 -2.124) 3.312 2.361 ( -1.104 0.000 8.858) 8.926 2.522 ( -0.601 0.000 5.956) 5.986 2.854 ( -1.434 0.000 -1.603) 2.150 2.942 ( -3.304 0.000 -2.570) 4.186 3.265 ( -2.838 0.000 -1.923) 3.428 3.329 ( -3.594 0.000 -2.331) 4.284 4.340 ( 4.979 0.000 -3.855) 6.297 4.377 ( 6.120 0.000 -4.106) 7.370 4.633 ( -6.418 0.000 -3.234) 7.186 4.662 ( -4.609 0.000 -3.119) 5.565 5.556 ( 1.119 0.000 3.867) 4.026 5.558 ( 0.881 0.000 3.915) 4.013 5.635 ( -1.637 0.000 6.698) 6.895 5.641 ( -2.323 0.000 7.075) 7.447 6.613 ( 8.124 0.000 -3.699) 8.927 6.745 ( 4.565 0.000 -5.470) 7.125 6.954 ( -3.530 0.000 -6.104) 7.052 7.024 ( -3.094 0.000 -6.813) 7.482 10.410 ( 4.687 0.000 -1.863) 5.044 10.560 ( 0.372 0.000 -3.597) 3.616 10.686 ( 3.648 0.000 -3.382) 4.975 10.848 ( -0.044 0.000 -7.488) 7.489 ======================= Grid point 31 (15/70) ======================= q-point: ( 0.44 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 13.576 0.000 0.482) 13.585 1.151 ( 11.706 0.000 -0.750) 11.730 1.268 ( -5.695 0.000 -4.583) 7.310 1.317 ( -2.032 0.000 -4.906) 5.310 1.476 ( 5.626 0.000 12.776) 13.960 1.496 ( 3.640 0.000 10.892) 11.484 1.578 ( -4.020 0.000 14.046) 14.610 1.597 ( -4.204 0.000 13.240) 13.891 1.990 ( 3.733 0.000 3.182) 4.905 2.072 ( -4.921 0.000 -2.205) 5.392 2.111 ( 5.457 0.000 -1.296) 5.609 2.227 ( -6.180 0.000 -4.264) 7.509 2.293 ( 1.681 0.000 6.925) 7.126 2.330 ( -1.934 0.000 8.288) 8.510 2.374 ( 6.065 0.000 8.197) 10.197 2.481 ( -4.115 0.000 7.365) 8.436 2.873 ( 2.458 0.000 -0.857) 2.603 2.905 ( -0.868 0.000 -1.651) 1.866 3.214 ( -1.486 0.000 -0.641) 1.618 3.243 ( -4.252 0.000 -0.886) 4.343 4.428 ( 4.445 0.000 -3.413) 5.604 4.483 ( 4.983 0.000 -3.625) 6.162 4.520 ( -5.261 0.000 -3.040) 6.076 4.574 ( -4.578 0.000 -3.104) 5.531 5.577 ( 1.183 0.000 4.255) 4.416 5.580 ( 1.318 0.000 4.467) 4.657 5.603 ( -1.570 0.000 5.135) 5.370 5.607 ( -1.455 0.000 5.334) 5.529 6.757 ( 6.723 0.000 -5.031) 8.397 6.843 ( 5.473 0.000 -6.046) 8.155 6.871 ( -5.156 0.000 -5.795) 7.757 6.945 ( -4.921 0.000 -6.648) 8.271 10.496 ( 3.831 0.000 -2.846) 4.773 10.549 ( -1.629 0.000 -3.482) 3.844 10.759 ( 3.761 0.000 -4.786) 6.087 10.822 ( -2.565 0.000 -6.180) 6.691 ======================= Grid point 36 (16/70) ======================= q-point: ( 0.00 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 0.000 11.343 3.607) 11.903 0.456 ( 0.000 6.372 16.282) 17.484 0.611 ( 0.000 -9.303 1.389) 9.406 0.635 ( 0.000 -6.727 13.985) 15.519 0.814 ( 0.000 3.816 30.647) 30.884 0.892 ( 0.000 -1.936 27.211) 27.280 1.782 ( 0.000 0.917 10.187) 10.228 1.797 ( 0.000 -0.380 12.075) 12.081 1.910 ( 0.000 -0.731 -2.945) 3.035 1.910 ( 0.000 -1.057 -1.058) 1.495 2.291 ( 0.000 1.621 4.599) 4.876 2.299 ( 0.000 0.155 9.759) 9.760 2.364 ( 0.000 2.098 5.465) 5.854 2.415 ( 0.000 -1.187 5.386) 5.515 2.470 ( 0.000 -0.869 10.023) 10.061 2.513 ( 0.000 -4.031 3.169) 5.128 2.997 ( 0.000 3.449 -4.044) 5.315 3.047 ( 0.000 -0.190 -5.005) 5.009 3.318 ( 0.000 0.023 -1.255) 1.255 3.326 ( 0.000 -0.582 -1.547) 1.653 4.014 ( 0.000 1.015 -1.202) 1.573 4.040 ( 0.000 -1.094 -1.074) 1.533 4.853 ( 0.000 0.658 -4.517) 4.565 4.868 ( 0.000 -0.538 -4.546) 4.578 5.524 ( 0.000 0.308 3.150) 3.165 5.531 ( 0.000 -0.279 3.253) 3.265 5.783 ( 0.000 4.444 14.975) 15.621 5.971 ( 0.000 -12.020 11.391) 16.560 6.219 ( 0.000 0.571 1.251) 1.375 6.253 ( 0.000 -3.619 7.207) 8.065 7.069 ( 0.000 1.266 -7.016) 7.130 7.082 ( 0.000 -0.189 -6.169) 6.172 10.454 ( 0.000 8.984 -11.292) 14.429 10.509 ( 0.000 1.174 -0.381) 1.234 10.540 ( 0.000 -1.562 -0.856) 1.781 10.570 ( 0.000 -1.940 -7.953) 8.187 ======================= Grid point 37 (17/70) ======================= q-point: ( 0.11 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 5.474 5.657 8.599) 11.658 0.539 ( 8.323 1.345 5.540) 10.088 0.595 ( 3.604 -3.618 5.437) 7.459 0.701 ( 7.759 -4.482 4.827) 10.177 1.031 ( 17.338 3.567 26.339) 31.734 1.097 ( 15.443 -1.608 23.727) 28.356 1.760 ( -2.066 0.641 10.838) 11.052 1.771 ( -2.526 -0.245 12.176) 12.438 1.884 ( -1.141 1.268 -1.941) 2.584 1.933 ( 0.381 -2.594 -3.146) 4.095 2.290 ( -0.366 1.422 5.377) 5.573 2.296 ( -0.266 0.273 8.762) 8.770 2.341 ( -1.907 1.025 6.277) 6.640 2.382 ( -2.463 -1.405 4.666) 5.461 2.462 ( -0.392 2.499 7.859) 8.256 2.535 ( -0.206 -2.857 2.850) 4.040 2.980 ( -1.395 0.846 -4.711) 4.986 3.024 ( -2.477 -1.703 -3.942) 4.957 3.330 ( 0.555 0.595 -2.717) 2.836 3.344 ( 1.081 -0.443 -2.659) 2.905 4.088 ( 6.780 0.620 -2.269) 7.177 4.106 ( 6.152 -0.819 -2.164) 6.573 4.825 ( -2.790 0.663 -4.309) 5.176 4.839 ( -2.971 -0.484 -4.446) 5.369 5.527 ( 0.389 0.268 3.250) 3.284 5.534 ( 0.294 -0.242 3.344) 3.365 5.737 ( -3.503 2.257 12.726) 13.391 5.810 ( -8.747 -3.620 13.054) 16.125 6.319 ( 8.247 2.481 0.541) 8.629 6.431 ( 10.635 -7.756 -0.234) 13.165 7.054 ( -1.222 1.300 -6.304) 6.551 7.075 ( -0.802 -0.467 -6.279) 6.347 10.385 ( -2.246 6.122 -3.133) 7.235 10.479 ( -0.978 -2.244 -1.974) 3.144 10.609 ( 4.162 2.661 -4.358) 6.588 10.684 ( 6.609 -3.173 -9.315) 11.854 ======================= Grid point 38 (18/70) ======================= q-point: ( 0.22 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 12.898 -0.279 5.682) 14.097 0.641 ( 7.269 -5.082 4.430) 9.914 0.848 ( 16.504 3.821 -0.446) 16.946 0.911 ( 13.195 -1.279 -0.642) 13.272 1.343 ( 12.718 2.190 19.639) 23.500 1.379 ( 12.335 -0.612 19.466) 23.053 1.711 ( -2.864 0.198 11.910) 12.251 1.712 ( -3.336 0.099 12.717) 13.148 1.871 ( 0.480 1.901 -0.817) 2.124 1.930 ( 0.112 -2.759 -1.907) 3.356 2.272 ( -1.510 1.174 4.075) 4.502 2.284 ( -1.077 -0.260 7.675) 7.754 2.305 ( -1.708 0.468 5.659) 5.930 2.337 ( -2.266 -1.131 0.797) 2.655 2.440 ( -1.536 3.783 7.242) 8.314 2.512 ( -1.454 -2.053 5.624) 6.161 2.928 ( -3.586 0.866 -4.036) 5.468 2.973 ( -2.898 -2.498 -3.121) 4.938 3.324 ( -1.245 1.180 -2.961) 3.422 3.351 ( -0.528 -0.984 -2.643) 2.869 4.230 ( 7.070 0.320 -3.637) 7.957 4.241 ( 7.126 -0.559 -3.659) 8.030 4.751 ( -4.684 0.313 -3.823) 6.054 4.756 ( -5.390 -0.083 -3.868) 6.635 5.539 ( 0.767 0.169 3.522) 3.608 5.543 ( 0.620 -0.150 3.587) 3.643 5.677 ( -2.589 0.610 9.332) 9.704 5.694 ( -3.902 -0.741 9.854) 10.625 6.486 ( 8.588 3.271 -2.019) 9.409 6.591 ( 6.586 -5.281 -3.679) 9.208 7.024 ( -1.961 1.275 -6.201) 6.628 7.052 ( -1.570 -0.962 -6.417) 6.676 10.386 ( 1.991 4.232 -1.626) 4.951 10.483 ( 1.226 -3.763 -2.176) 4.516 10.682 ( 3.312 4.000 -4.594) 6.933 10.776 ( 3.147 -3.676 -7.925) 9.285 ======================= Grid point 39 (19/70) ======================= q-point: ( 0.33 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 12.682 0.878 4.165) 13.378 0.861 ( 13.775 -3.001 3.407) 14.504 1.157 ( 14.525 1.132 -2.139) 14.725 1.172 ( 12.803 0.009 -2.967) 13.143 1.465 ( 0.289 1.547 10.436) 10.554 1.500 ( -0.217 -1.255 9.712) 9.795 1.649 ( -3.095 0.408 13.605) 13.959 1.656 ( -2.779 -0.160 13.160) 13.452 1.926 ( 4.458 1.296 4.401) 6.397 1.972 ( 4.521 -2.217 3.396) 6.074 2.218 ( -4.068 3.066 -1.596) 5.338 2.272 ( -0.589 -0.827 4.210) 4.331 2.287 ( 0.319 -0.587 5.578) 5.618 2.295 ( -1.578 -1.146 1.490) 2.454 2.410 ( -1.742 3.482 8.170) 9.050 2.488 ( -1.329 -2.790 6.721) 7.398 2.876 ( -1.040 1.660 -1.844) 2.690 2.918 ( -2.048 -1.784 -2.310) 3.565 3.281 ( -3.146 1.312 -2.072) 3.989 3.314 ( -3.490 -1.264 -2.269) 4.351 4.348 ( 5.266 0.624 -3.848) 6.552 4.366 ( 5.832 -0.849 -3.967) 7.104 4.642 ( -6.004 0.678 -3.252) 6.862 4.657 ( -5.099 -0.484 -3.195) 6.037 5.556 ( 1.056 0.054 3.886) 4.027 5.558 ( 0.936 -0.043 3.910) 4.021 5.636 ( -1.792 0.119 6.788) 7.022 5.639 ( -2.136 -0.139 6.977) 7.298 6.642 ( 7.569 2.347 -4.008) 8.880 6.707 ( 5.835 -2.860 -4.871) 8.122 6.973 ( -3.421 1.455 -6.306) 7.320 7.008 ( -3.209 -1.296 -6.658) 7.504 10.445 ( 3.725 2.753 -2.116) 5.092 10.516 ( 1.919 -3.057 -2.782) 4.557 10.734 ( 2.129 3.372 -4.796) 6.238 10.812 ( 0.604 -2.949 -6.657) 7.306 ======================= Grid point 40 (20/70) ======================= q-point: ( 0.44 0.33 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 13.315 1.399 0.132) 13.389 1.118 ( 12.292 -2.210 -0.561) 12.502 1.286 ( -5.160 1.126 -4.512) 6.946 1.308 ( -3.417 -0.748 -4.785) 5.927 1.474 ( 4.951 0.067 12.122) 13.094 1.484 ( 3.863 -0.742 11.215) 11.885 1.587 ( -3.628 0.594 14.170) 14.639 1.596 ( -3.829 -0.154 13.799) 14.321 2.007 ( 3.936 1.519 2.134) 4.728 2.051 ( 1.799 -1.873 0.054) 2.598 2.141 ( -2.114 2.453 -3.064) 4.458 2.199 ( -5.442 -2.196 -3.917) 7.056 2.310 ( 2.714 1.440 7.142) 7.774 2.349 ( 3.717 -1.308 7.959) 8.881 2.370 ( -1.517 2.484 8.037) 8.548 2.442 ( -3.692 -3.001 7.709) 9.059 2.893 ( 1.964 1.239 -1.145) 2.589 2.908 ( 0.386 -0.028 -1.540) 1.587 3.220 ( -2.276 0.475 -0.748) 2.442 3.234 ( -3.670 -0.659 -0.878) 3.830 4.440 ( 4.605 0.991 -3.426) 5.824 4.467 ( 4.799 -1.186 -3.525) 6.071 4.534 ( -5.071 1.103 -3.060) 6.025 4.561 ( -4.816 -1.036 -3.093) 5.817 5.578 ( 1.212 0.062 4.311) 4.479 5.579 ( 1.280 -0.058 4.417) 4.599 5.604 ( -1.535 0.065 5.183) 5.406 5.606 ( -1.478 -0.067 5.282) 5.486 6.777 ( 6.438 1.619 -5.234) 8.454 6.819 ( 5.576 -1.756 -5.700) 8.165 6.892 ( -4.805 1.542 -6.093) 7.911 6.929 ( -4.927 -1.360 -6.479) 8.252 10.513 ( 2.830 1.286 -2.978) 4.305 10.540 ( 0.108 -0.850 -3.297) 3.406 10.770 ( 1.784 1.045 -5.158) 5.557 10.802 ( -1.375 -1.505 -5.857) 6.202 ======================= Grid point 54 (21/70) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 0.000 0.000 14.946) 14.946 0.738 ( 0.000 0.000 2.193) 2.193 0.837 ( 0.000 0.000 23.703) 23.703 1.032 ( 0.000 0.000 16.128) 16.128 1.388 ( 0.000 0.000 27.195) 27.195 1.455 ( 0.000 0.000 24.381) 24.381 1.869 ( 0.000 0.000 -1.474) 1.474 1.920 ( 0.000 0.000 -0.962) 0.962 1.958 ( 0.000 0.000 7.684) 7.684 2.057 ( 0.000 0.000 10.360) 10.360 2.257 ( 0.000 0.000 0.724) 0.724 2.481 ( 0.000 0.000 -0.014) 0.014 2.521 ( 0.000 0.000 10.927) 10.927 2.616 ( 0.000 0.000 15.619) 15.619 2.698 ( 0.000 0.000 10.290) 10.290 2.724 ( 0.000 0.000 12.562) 12.562 2.871 ( 0.000 0.000 -3.041) 3.041 2.962 ( 0.000 0.000 -3.458) 3.458 3.298 ( 0.000 0.000 -1.252) 1.252 3.299 ( 0.000 0.000 -1.825) 1.825 3.984 ( 0.000 0.000 0.145) 0.145 4.038 ( 0.000 0.000 -0.151) 0.151 4.717 ( 0.000 0.000 -7.593) 7.593 4.745 ( 0.000 0.000 -7.797) 7.797 5.592 ( 0.000 0.000 3.485) 3.485 5.605 ( 0.000 0.000 3.158) 3.158 5.905 ( 0.000 0.000 0.588) 0.588 5.990 ( 0.000 0.000 -7.233) 7.233 6.317 ( 0.000 0.000 10.630) 10.630 6.537 ( 0.000 0.000 5.651) 5.651 6.895 ( 0.000 0.000 -7.127) 7.127 6.937 ( 0.000 0.000 -7.747) 7.747 10.245 ( 0.000 0.000 -0.831) 0.831 10.470 ( 0.000 0.000 -5.315) 5.315 10.493 ( 0.000 0.000 -0.070) 0.070 10.539 ( 0.000 0.000 -0.576) 0.576 ======================= Grid point 55 (22/70) ======================= q-point: ( 0.11 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 10.329 0.000 12.652) 16.332 0.768 ( 2.967 0.000 4.273) 5.202 0.774 ( -2.808 0.000 19.732) 19.931 0.955 ( -4.327 0.000 14.094) 14.743 1.537 ( 11.570 0.000 23.707) 26.380 1.597 ( 10.892 0.000 21.324) 23.944 1.862 ( -0.290 0.000 0.419) 0.509 1.916 ( 0.221 0.000 -1.578) 1.594 1.954 ( -0.490 0.000 8.316) 8.330 2.028 ( -2.568 0.000 10.394) 10.706 2.269 ( 0.996 0.000 1.449) 1.758 2.440 ( -4.155 0.000 0.372) 4.171 2.509 ( -1.192 0.000 10.803) 10.869 2.615 ( -0.054 0.000 15.144) 15.144 2.656 ( -4.113 0.000 10.985) 11.730 2.723 ( -0.207 0.000 12.190) 12.191 2.868 ( -0.528 0.000 -2.917) 2.965 2.957 ( -0.678 0.000 -3.901) 3.959 3.288 ( -0.904 0.000 -1.078) 1.407 3.304 ( 0.431 0.000 -2.162) 2.204 4.034 ( 4.639 0.000 -1.562) 4.895 4.076 ( 3.723 0.000 -1.373) 3.968 4.696 ( -2.091 0.000 -7.209) 7.506 4.720 ( -2.497 0.000 -7.350) 7.762 5.598 ( 0.704 0.000 3.611) 3.679 5.611 ( 0.572 0.000 3.387) 3.435 5.886 ( -1.911 0.000 2.507) 3.152 5.934 ( -4.640 0.000 -1.914) 5.019 6.355 ( 3.380 0.000 6.743) 7.543 6.546 ( 0.897 0.000 2.030) 2.220 6.886 ( -1.008 0.000 -7.534) 7.601 6.927 ( -1.028 0.000 -8.056) 8.121 10.259 ( 1.487 0.000 -0.965) 1.773 10.455 ( -0.071 0.000 -3.117) 3.118 10.548 ( 0.861 0.000 -1.089) 1.388 10.558 ( 4.456 0.000 -5.097) 6.770 ======================= Grid point 56 (23/70) ======================= q-point: ( 0.22 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 10.888 0.000 9.797) 14.646 0.825 ( 8.438 0.000 6.784) 10.827 0.853 ( 6.239 0.000 8.024) 10.164 0.948 ( 3.954 0.000 5.466) 6.746 1.662 ( 0.523 0.000 9.099) 9.114 1.729 ( -1.193 0.000 7.216) 7.314 1.938 ( 10.485 0.000 11.799) 15.784 1.940 ( -0.939 0.000 9.688) 9.733 1.975 ( -2.660 0.000 10.885) 11.205 1.990 ( 7.653 0.000 6.818) 10.249 2.277 ( -1.446 0.000 2.486) 2.876 2.337 ( -5.382 0.000 -0.404) 5.398 2.482 ( -1.274 0.000 10.934) 11.008 2.559 ( -5.212 0.000 11.853) 12.948 2.611 ( -0.483 0.000 14.184) 14.192 2.710 ( -1.288 0.000 10.809) 10.885 2.849 ( -1.123 0.000 -1.044) 1.533 2.931 ( -1.920 0.000 -3.385) 3.892 3.267 ( -1.337 0.000 -0.898) 1.611 3.306 ( -0.514 0.000 -2.765) 2.813 4.139 ( 5.780 0.000 -4.056) 7.061 4.168 ( 5.488 0.000 -3.574) 6.550 4.639 ( -3.994 0.000 -6.457) 7.592 4.655 ( -3.951 0.000 -5.827) 7.040 5.618 ( 1.321 0.000 4.005) 4.218 5.626 ( 0.998 0.000 3.886) 4.012 5.835 ( -3.166 0.000 5.206) 6.094 5.847 ( -4.056 0.000 3.223) 5.181 6.434 ( 4.681 0.000 0.981) 4.782 6.572 ( 1.824 0.000 -2.874) 3.404 6.854 ( -2.345 0.000 -8.175) 8.505 6.899 ( -1.964 0.000 -8.906) 9.120 10.301 ( 2.755 0.000 -1.572) 3.172 10.463 ( 0.570 0.000 -4.049) 4.089 10.570 ( 1.438 0.000 -2.511) 2.893 10.634 ( 3.086 0.000 -8.046) 8.617 ======================= Grid point 57 (24/70) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 7.941 0.000 8.405) 11.563 1.007 ( 8.420 0.000 5.829) 10.241 1.044 ( 11.756 0.000 -3.798) 12.354 1.084 ( 8.906 0.000 -2.827) 9.344 1.627 ( -1.940 0.000 4.179) 4.607 1.655 ( -3.868 0.000 2.625) 4.675 1.908 ( -2.946 0.000 9.555) 9.999 1.934 ( -1.609 0.000 11.609) 11.720 2.103 ( 4.657 0.000 10.456) 11.446 2.139 ( 5.210 0.000 9.286) 10.647 2.170 ( -6.799 0.000 2.532) 7.255 2.269 ( -4.257 0.000 -1.702) 4.585 2.469 ( -0.401 0.000 11.469) 11.476 2.500 ( 1.033 0.000 13.442) 13.482 2.591 ( -1.827 0.000 12.652) 12.784 2.679 ( -1.596 0.000 8.554) 8.702 2.842 ( 0.762 0.000 1.107) 1.344 2.898 ( -1.140 0.000 -0.371) 1.199 3.237 ( -1.723 0.000 -0.462) 1.784 3.279 ( -2.243 0.000 -2.170) 3.121 4.244 ( 5.154 0.000 -4.877) 7.095 4.280 ( 5.995 0.000 -4.815) 7.689 4.545 ( -5.407 0.000 -5.011) 7.372 4.578 ( -4.094 0.000 -4.696) 6.230 5.647 ( 1.474 0.000 4.500) 4.735 5.649 ( 1.511 0.000 4.420) 4.671 5.774 ( -3.201 0.000 5.568) 6.423 5.777 ( -3.110 0.000 5.326) 6.167 6.531 ( 5.306 0.000 -3.594) 6.409 6.620 ( 3.256 0.000 -5.777) 6.632 6.798 ( -3.433 0.000 -8.435) 9.106 6.849 ( -3.235 0.000 -9.464) 10.001 10.361 ( 3.338 0.000 -2.798) 4.355 10.470 ( 0.005 0.000 -4.860) 4.860 10.601 ( 1.721 0.000 -4.564) 4.878 10.671 ( 0.701 0.000 -9.057) 9.084 ======================= Grid point 58 (25/70) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 6.654 0.000 2.710) 7.185 1.144 ( 5.693 0.000 0.505) 5.715 1.170 ( 0.055 0.000 -4.312) 4.313 1.202 ( 1.098 0.000 -5.015) 5.133 1.651 ( 5.230 0.000 3.200) 6.131 1.684 ( 8.417 0.000 5.239) 9.914 1.804 ( -8.126 0.000 4.694) 9.384 1.864 ( -7.198 0.000 9.318) 11.774 2.097 ( -0.087 0.000 5.959) 5.960 2.125 ( -1.469 0.000 8.373) 8.501 2.161 ( -1.032 0.000 6.403) 6.486 2.173 ( -3.589 0.000 0.672) 3.651 2.484 ( 2.179 0.000 11.161) 11.372 2.540 ( -3.206 0.000 11.304) 11.750 2.578 ( 4.927 0.000 11.806) 12.793 2.648 ( -2.199 0.000 8.843) 9.112 2.872 ( 1.673 0.000 1.537) 2.272 2.888 ( -0.187 0.000 1.138) 1.153 3.212 ( -0.388 0.000 0.661) 0.766 3.232 ( -2.221 0.000 0.059) 2.222 4.341 ( 5.009 0.000 -4.606) 6.804 4.393 ( 5.651 0.000 -4.651) 7.319 4.440 ( -5.363 0.000 -4.314) 6.882 4.494 ( -4.795 0.000 -4.302) 6.442 5.676 ( 1.727 0.000 4.785) 5.087 5.684 ( 2.010 0.000 5.052) 5.437 5.717 ( -2.582 0.000 5.164) 5.773 5.726 ( -2.376 0.000 5.500) 5.991 6.632 ( 5.077 0.000 -6.434) 8.195 6.694 ( 4.238 0.000 -7.696) 8.785 6.723 ( -4.345 0.000 -7.941) 9.052 6.776 ( -4.187 0.000 -9.032) 9.955 10.421 ( 2.693 0.000 -4.170) 4.964 10.459 ( -1.215 0.000 -4.942) 5.089 10.635 ( 1.776 0.000 -6.798) 7.026 10.665 ( -1.137 0.000 -8.539) 8.615 ======================= Grid point 63 (26/70) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 0.000 5.027 10.918) 12.019 0.646 ( 0.000 -6.846 4.806) 8.365 0.882 ( 0.000 3.583 21.907) 22.198 0.978 ( 0.000 -4.140 18.345) 18.806 1.411 ( 0.000 1.710 26.199) 26.255 1.446 ( 0.000 -0.991 24.714) 24.734 1.867 ( 0.000 0.054 -1.004) 1.005 1.885 ( 0.000 -1.575 -0.183) 1.586 1.996 ( 0.000 2.106 7.820) 8.098 2.039 ( 0.000 -1.480 9.559) 9.673 2.311 ( 0.000 4.225 0.358) 4.240 2.418 ( 0.000 -4.445 0.465) 4.469 2.555 ( 0.000 2.099 11.090) 11.286 2.599 ( 0.000 -1.458 14.027) 14.103 2.693 ( 0.000 -0.141 11.535) 11.535 2.702 ( 0.000 -0.987 12.489) 12.528 2.924 ( 0.000 3.029 -2.834) 4.148 2.964 ( 0.000 -0.373 -3.472) 3.492 3.289 ( 0.000 -0.482 -1.461) 1.538 3.290 ( 0.000 -0.518 -1.768) 1.842 3.997 ( 0.000 1.011 0.072) 1.014 4.024 ( 0.000 -1.136 -0.063) 1.138 4.725 ( 0.000 0.608 -7.634) 7.659 4.739 ( 0.000 -0.489 -7.736) 7.752 5.596 ( 0.000 0.308 3.415) 3.429 5.603 ( 0.000 -0.236 3.249) 3.258 5.923 ( 0.000 1.555 -1.219) 1.976 5.966 ( 0.000 -1.854 -5.235) 5.554 6.354 ( 0.000 3.253 11.061) 11.529 6.458 ( 0.000 -5.323 9.409) 10.811 6.912 ( 0.000 1.039 -7.745) 7.814 6.931 ( 0.000 -0.559 -7.845) 7.865 10.318 ( 0.000 5.253 -3.624) 6.382 10.428 ( 0.000 -3.644 -5.495) 6.593 10.504 ( 0.000 0.854 -0.116) 0.862 10.526 ( 0.000 -0.951 -0.318) 1.003 ======================= Grid point 64 (27/70) ======================= q-point: ( 0.11 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 8.592 3.382 11.024) 14.380 0.697 ( 4.610 -4.910 7.305) 9.936 0.822 ( -2.455 3.507 17.533) 18.048 0.911 ( -3.276 -3.545 15.131) 15.882 1.557 ( 11.292 1.487 22.726) 25.420 1.587 ( 10.965 -0.925 21.551) 24.198 1.862 ( -0.033 0.334 0.274) 0.433 1.886 ( 0.532 -1.653 -0.615) 1.843 1.982 ( -1.278 1.688 8.563) 8.821 2.016 ( -2.108 -1.090 9.880) 10.161 2.315 ( 0.163 3.560 0.817) 3.656 2.400 ( -2.149 -3.205 0.444) 3.884 2.533 ( -2.005 1.831 11.378) 11.698 2.581 ( -2.031 -2.168 13.338) 13.665 2.676 ( -1.394 1.119 11.895) 12.028 2.703 ( -0.040 -1.298 11.798) 11.869 2.902 ( -1.867 2.510 -2.236) 3.846 2.949 ( -1.591 -1.127 -3.244) 3.785 3.286 ( -0.231 0.083 -1.565) 1.584 3.296 ( 0.389 -0.607 -1.988) 2.115 4.043 ( 4.414 0.786 -1.487) 4.723 4.064 ( 3.963 -0.913 -1.388) 4.297 4.704 ( -2.190 0.538 -7.252) 7.595 4.716 ( -2.393 -0.415 -7.324) 7.716 5.602 ( 0.662 0.280 3.564) 3.636 5.608 ( 0.595 -0.217 3.450) 3.508 5.897 ( -2.497 0.906 1.396) 3.000 5.921 ( -3.875 -1.003 -0.856) 4.094 6.389 ( 3.148 2.946 6.795) 8.048 6.481 ( 2.084 -4.563 4.872) 6.993 6.901 ( -1.183 0.965 -7.922) 8.068 6.920 ( -1.113 -0.615 -8.113) 8.212 10.321 ( 0.544 4.556 -2.696) 5.322 10.420 ( -0.275 -3.268 -3.682) 4.930 10.544 ( 2.443 0.172 -2.251) 3.327 10.555 ( 3.223 -0.451 -3.260) 4.606 ======================= Grid point 65 (28/70) ======================= q-point: ( 0.22 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 8.741 0.342 11.490) 14.441 0.800 ( 6.444 -2.618 10.606) 12.683 0.887 ( 8.904 3.078 4.869) 10.604 0.942 ( 6.266 -1.231 4.453) 7.785 1.679 ( 0.006 1.366 8.295) 8.407 1.712 ( -0.941 -1.295 7.267) 7.441 1.940 ( 9.032 0.359 10.365) 13.753 1.951 ( 0.558 0.377 9.264) 9.289 1.964 ( 2.912 -0.493 9.222) 9.684 1.977 ( 1.534 -0.755 10.345) 10.486 2.303 ( -2.155 1.693 1.751) 3.252 2.332 ( -4.387 -0.653 0.358) 4.450 2.492 ( -1.909 0.922 11.473) 11.667 2.524 ( -3.352 -1.813 12.334) 12.909 2.651 ( -1.247 2.187 12.265) 12.520 2.693 ( -1.117 -1.415 10.886) 11.034 2.866 ( -1.579 1.530 -1.010) 2.420 2.909 ( -2.205 -1.786 -2.203) 3.592 3.275 ( -1.025 0.746 -1.557) 2.008 3.296 ( -0.674 -0.836 -2.432) 2.659 4.145 ( 5.720 0.535 -3.897) 6.942 4.160 ( 5.574 -0.632 -3.655) 6.695 4.644 ( -3.987 0.380 -6.332) 7.492 4.652 ( -3.965 -0.259 -6.016) 7.210 5.621 ( 1.230 0.182 3.979) 4.169 5.625 ( 1.067 -0.141 3.919) 4.064 5.838 ( -3.382 0.232 4.710) 5.803 5.844 ( -3.833 -0.259 3.715) 5.344 6.462 ( 4.314 2.380 0.456) 4.948 6.530 ( 2.957 -3.080 -1.388) 4.490 6.867 ( -2.325 0.966 -8.420) 8.788 6.889 ( -2.125 -0.804 -8.785) 9.074 10.345 ( 1.876 3.377 -2.310) 4.502 10.425 ( 0.758 -3.048 -3.336) 4.582 10.587 ( 1.994 1.276 -4.203) 4.824 10.618 ( 2.758 -1.259 -6.762) 7.410 ======================= Grid point 66 (29/70) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 9.065 -0.108 7.268) 11.619 0.960 ( 9.467 -1.954 5.629) 11.186 1.085 ( 9.918 1.588 -2.428) 10.334 1.097 ( 8.546 0.463 -2.231) 8.845 1.632 ( -2.617 0.406 3.729) 4.574 1.645 ( -3.600 -0.691 2.915) 4.683 1.921 ( -2.447 0.788 10.247) 10.564 1.933 ( -1.789 -0.210 11.271) 11.414 2.093 ( 4.009 -0.055 9.392) 10.212 2.113 ( 4.599 -1.607 8.773) 10.035 2.211 ( -5.436 2.512 2.110) 6.349 2.257 ( -4.688 -1.269 -0.029) 4.857 2.472 ( -0.011 0.374 11.932) 11.938 2.487 ( 0.788 -0.845 12.780) 12.832 2.621 ( -2.031 2.113 11.739) 12.099 2.664 ( -1.752 -1.329 9.708) 9.954 2.855 ( 0.763 1.032 0.689) 1.456 2.882 ( -0.280 -1.165 -0.012) 1.198 3.246 ( -1.925 0.776 -0.990) 2.299 3.267 ( -2.188 -0.912 -1.836) 2.998 4.252 ( 5.357 0.657 -4.824) 7.238 4.270 ( 5.774 -0.752 -4.790) 7.540 4.554 ( -5.088 0.720 -4.957) 7.140 4.571 ( -4.433 -0.613 -4.801) 6.564 5.648 ( 1.476 0.051 4.479) 4.716 5.649 ( 1.491 -0.031 4.438) 4.682 5.775 ( -3.171 0.049 5.508) 6.356 5.776 ( -3.126 -0.069 5.388) 6.229 6.552 ( 4.928 1.670 -4.021) 6.576 6.596 ( 3.913 -1.871 -5.102) 6.696 6.812 ( -3.393 1.057 -8.726) 9.422 6.837 ( -3.294 -0.959 -9.237) 9.853 10.389 ( 2.579 2.221 -3.171) 4.652 10.444 ( 0.995 -2.103 -4.084) 4.701 10.618 ( 1.237 1.360 -5.980) 6.256 10.653 ( 0.806 -1.418 -8.114) 8.276 ======================= Grid point 67 (30/70) ======================= q-point: ( 0.44 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( 6.584 0.439 1.849) 6.853 1.115 ( 5.870 -1.387 0.302) 6.039 1.192 ( 0.308 0.856 -3.613) 3.726 1.202 ( 0.599 -0.102 -4.350) 4.392 1.650 ( 5.111 0.065 3.647) 6.279 1.663 ( 6.113 -1.116 4.511) 7.679 1.835 ( -6.405 1.825 6.219) 9.112 1.862 ( -6.520 -0.443 8.377) 10.624 2.105 ( 0.146 0.768 6.066) 6.116 2.129 ( -1.023 -0.713 7.061) 7.171 2.148 ( -1.752 0.275 4.734) 5.056 2.168 ( -3.405 -0.766 3.598) 5.012 2.502 ( 2.925 1.583 10.990) 11.482 2.546 ( 3.304 -1.597 10.282) 10.917 2.571 ( -2.362 1.663 11.874) 12.221 2.622 ( -2.884 -2.088 9.811) 10.437 2.886 ( 1.609 0.793 1.287) 2.208 2.893 ( 0.759 0.171 1.114) 1.359 3.214 ( -0.914 0.238 0.465) 1.053 3.224 ( -1.834 -0.545 0.152) 1.919 4.353 ( 5.140 0.971 -4.596) 6.963 4.378 ( 5.361 -1.090 -4.627) 7.165 4.455 ( -5.104 1.100 -4.276) 6.749 4.481 ( -4.924 -1.010 -4.282) 6.603 5.678 ( 1.787 0.167 4.845) 5.167 5.682 ( 1.926 -0.165 4.978) 5.340 5.719 ( -2.517 0.186 5.253) 5.828 5.724 ( -2.417 -0.187 5.420) 5.937 6.647 ( 4.902 1.204 -6.704) 8.392 6.678 ( 4.437 -1.237 -7.304) 8.635 6.737 ( -4.262 1.096 -8.295) 9.390 6.764 ( -4.228 -1.012 -8.809) 9.824 10.435 ( 1.890 1.007 -4.353) 4.851 10.454 ( -0.106 -0.519 -4.750) 4.779 10.637 ( 0.902 0.348 -7.229) 7.293 10.653 ( -0.598 -0.856 -8.112) 8.179 ======================= Grid point 81 (31/70) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 0.000 15.701) 15.701 0.838 ( 0.000 0.000 7.422) 7.422 1.287 ( 0.000 0.000 19.445) 19.445 1.356 ( 0.000 0.000 14.806) 14.806 1.824 ( 0.000 0.000 3.981) 3.981 1.848 ( 0.000 0.000 15.051) 15.051 1.899 ( 0.000 0.000 12.170) 12.170 1.910 ( 0.000 0.000 3.284) 3.284 2.058 ( 0.000 0.000 2.210) 2.210 2.191 ( 0.000 0.000 2.882) 2.882 2.302 ( 0.000 0.000 3.621) 3.621 2.488 ( 0.000 0.000 1.215) 1.215 2.701 ( 0.000 0.000 5.690) 5.690 2.826 ( 0.000 0.000 -0.902) 0.902 2.883 ( 0.000 0.000 6.786) 6.786 2.891 ( 0.000 0.000 -2.826) 2.826 2.905 ( 0.000 0.000 10.682) 10.682 2.975 ( 0.000 0.000 9.616) 9.616 3.271 ( 0.000 0.000 -1.279) 1.279 3.275 ( 0.000 0.000 0.003) 0.003 4.029 ( 0.000 0.000 4.544) 4.544 4.070 ( 0.000 0.000 3.644) 3.644 4.561 ( 0.000 0.000 -6.884) 6.884 4.581 ( 0.000 0.000 -7.460) 7.460 5.645 ( 0.000 0.000 1.543) 1.543 5.650 ( 0.000 0.000 1.048) 1.048 5.842 ( 0.000 0.000 -4.844) 4.844 5.847 ( 0.000 0.000 -6.632) 6.632 6.542 ( 0.000 0.000 9.714) 9.714 6.642 ( 0.000 0.000 4.490) 4.490 6.768 ( 0.000 0.000 -4.847) 4.847 6.797 ( 0.000 0.000 -5.481) 5.481 10.231 ( 0.000 0.000 -0.446) 0.446 10.380 ( 0.000 0.000 -3.544) 3.544 10.492 ( 0.000 0.000 -0.048) 0.048 10.538 ( 0.000 0.000 0.237) 0.237 ======================= Grid point 82 (32/70) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 6.713 0.000 13.496) 15.074 0.899 ( 5.834 0.000 8.293) 10.139 1.173 ( -9.058 0.000 18.291) 20.411 1.255 ( -8.184 0.000 14.298) 16.474 1.787 ( -3.177 0.000 1.069) 3.352 1.841 ( -3.205 0.000 0.450) 3.236 2.005 ( 9.748 0.000 14.136) 17.172 2.015 ( 9.516 0.000 12.818) 15.964 2.063 ( 0.374 0.000 2.484) 2.512 2.168 ( -2.162 0.000 3.268) 3.918 2.314 ( 0.992 0.000 3.101) 3.256 2.461 ( -2.766 0.000 2.193) 3.530 2.694 ( -0.580 0.000 6.234) 6.261 2.794 ( -2.395 0.000 2.246) 3.284 2.863 ( -3.025 0.000 -2.185) 3.732 2.902 ( 0.032 0.000 9.498) 9.498 2.903 ( 1.178 0.000 5.993) 6.108 2.981 ( 0.431 0.000 9.651) 9.660 3.270 ( -0.142 0.000 -0.787) 0.799 3.274 ( -0.144 0.000 -0.283) 0.318 4.047 ( 1.873 0.000 3.395) 3.878 4.084 ( 1.521 0.000 2.625) 3.034 4.548 ( -1.336 0.000 -6.545) 6.680 4.571 ( -1.052 0.000 -6.534) 6.618 5.654 ( 0.940 0.000 1.539) 1.803 5.661 ( 1.073 0.000 1.396) 1.761 5.844 ( 0.190 0.000 -4.856) 4.859 5.854 ( 0.541 0.000 -4.739) 4.770 6.526 ( -1.499 0.000 8.285) 8.420 6.613 ( -2.694 0.000 3.672) 4.554 6.751 ( -1.664 0.000 -5.151) 5.413 6.780 ( -1.735 0.000 -5.793) 6.047 10.242 ( 1.047 0.000 -0.696) 1.258 10.381 ( 0.060 0.000 -3.645) 3.645 10.497 ( 0.455 0.000 -1.587) 1.651 10.535 ( -0.329 0.000 -0.343) 0.475 ======================= Grid point 83 (33/70) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 8.219 0.000 9.931) 12.891 1.029 ( -4.322 0.000 12.035) 12.788 1.030 ( 6.848 0.000 8.751) 11.112 1.115 ( -5.119 0.000 9.919) 11.162 1.711 ( -4.334 0.000 -1.006) 4.449 1.755 ( -5.237 0.000 -1.066) 5.344 2.061 ( -1.172 0.000 2.139) 2.439 2.114 ( -3.307 0.000 2.476) 4.131 2.173 ( 6.817 0.000 8.298) 10.739 2.206 ( 8.588 0.000 10.854) 13.841 2.323 ( -0.603 0.000 2.584) 2.654 2.384 ( -4.966 0.000 4.732) 6.860 2.690 ( 0.365 0.000 7.842) 7.850 2.757 ( -0.884 0.000 6.951) 7.007 2.791 ( -3.941 0.000 -1.568) 4.242 2.899 ( -0.594 0.000 9.550) 9.569 2.916 ( 0.287 0.000 7.286) 7.292 2.988 ( 0.332 0.000 9.034) 9.040 3.264 ( -0.558 0.000 0.361) 0.665 3.267 ( -0.617 0.000 -0.656) 0.900 4.099 ( 3.461 0.000 0.978) 3.597 4.130 ( 3.329 0.000 0.561) 3.376 4.512 ( -2.422 0.000 -5.215) 5.750 4.541 ( -1.997 0.000 -4.620) 5.033 5.681 ( 1.840 0.000 1.890) 2.638 5.687 ( 1.572 0.000 1.898) 2.464 5.845 ( -0.233 0.000 -2.638) 2.648 5.858 ( -0.324 0.000 -2.168) 2.192 6.497 ( -1.182 0.000 4.509) 4.661 6.559 ( -2.331 0.000 1.186) 2.615 6.706 ( -2.963 0.000 -5.777) 6.493 6.734 ( -2.893 0.000 -6.574) 7.182 10.269 ( 1.703 0.000 -1.462) 2.244 10.380 ( -0.142 0.000 -3.953) 3.956 10.505 ( 0.203 0.000 -4.674) 4.679 10.526 ( -0.621 0.000 -1.898) 1.997 ======================= Grid point 84 (34/70) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 3.468 0.000 2.339) 4.183 1.084 ( 1.908 0.000 2.885) 3.459 1.119 ( 5.499 0.000 7.715) 9.474 1.132 ( 3.492 0.000 6.106) 7.034 1.646 ( -1.498 0.000 -1.130) 1.876 1.667 ( -2.911 0.000 -0.693) 2.992 1.979 ( -7.522 0.000 -1.213) 7.619 2.048 ( -4.601 0.000 -0.763) 4.664 2.253 ( 1.831 0.000 4.548) 4.903 2.287 ( -2.294 0.000 4.235) 4.816 2.293 ( -3.855 0.000 7.366) 8.314 2.310 ( 2.093 0.000 6.885) 7.196 2.698 ( -0.147 0.000 9.037) 9.038 2.734 ( -1.783 0.000 0.921) 2.006 2.776 ( 2.694 0.000 11.170) 11.491 2.874 ( -1.833 0.000 10.154) 10.318 2.927 ( 1.151 0.000 7.490) 7.578 2.992 ( -0.019 0.000 8.101) 8.101 3.250 ( -0.657 0.000 1.718) 1.839 3.255 ( -0.454 0.000 0.063) 0.459 4.177 ( 4.504 0.000 -0.929) 4.599 4.214 ( 5.289 0.000 -0.840) 5.356 4.453 ( -3.694 0.000 -3.295) 4.950 4.494 ( -2.949 0.000 -2.920) 4.150 5.718 ( 1.724 0.000 2.241) 2.828 5.722 ( 2.170 0.000 2.438) 3.264 5.830 ( -1.494 0.000 0.173) 1.504 5.838 ( -1.548 0.000 0.342) 1.585 6.491 ( 0.726 0.000 -0.168) 0.745 6.537 ( 0.154 0.000 -2.136) 2.141 6.643 ( -3.466 0.000 -6.229) 7.128 6.673 ( -3.309 0.000 -7.081) 7.815 10.304 ( 1.865 0.000 -2.646) 3.237 10.375 ( -0.444 0.000 -4.293) 4.316 10.504 ( -0.267 0.000 -6.976) 6.981 10.512 ( -0.720 0.000 -3.995) 4.059 ======================= Grid point 85 (35/70) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 3.383 0.000 -1.461) 3.685 1.148 ( -0.936 0.000 2.515) 2.683 1.157 ( 4.122 0.000 0.594) 4.165 1.191 ( 1.062 0.000 3.911) 4.053 1.663 ( 3.894 0.000 -1.286) 4.100 1.706 ( 7.239 0.000 -1.707) 7.438 1.803 ( -9.606 0.000 -2.828) 10.014 1.895 ( -10.632 0.000 -3.808) 11.294 2.255 ( -0.076 0.000 7.012) 7.012 2.263 ( -0.355 0.000 4.825) 4.838 2.275 ( 0.944 0.000 7.149) 7.211 2.306 ( -1.671 0.000 6.598) 6.806 2.690 ( -0.017 0.000 8.019) 8.019 2.706 ( -1.404 0.000 4.664) 4.871 2.827 ( 1.842 0.000 11.178) 11.329 2.846 ( -0.810 0.000 9.995) 10.028 2.957 ( 1.651 0.000 6.440) 6.648 2.983 ( -0.968 0.000 7.213) 7.278 3.245 ( 0.107 0.000 2.477) 2.479 3.250 ( -0.245 0.000 1.633) 1.652 4.271 ( 5.197 0.000 -1.484) 5.405 4.323 ( 5.765 0.000 -1.471) 5.950 4.370 ( -4.904 0.000 -1.928) 5.269 4.424 ( -4.490 0.000 -1.937) 4.891 5.752 ( 1.871 0.000 2.447) 3.080 5.764 ( 2.188 0.000 2.505) 3.326 5.791 ( -2.185 0.000 1.954) 2.931 5.804 ( -1.965 0.000 1.893) 2.728 6.523 ( 2.380 0.000 -3.868) 4.542 6.561 ( 2.100 0.000 -4.880) 5.313 6.578 ( -3.218 0.000 -5.816) 6.647 6.611 ( -3.035 0.000 -6.561) 7.229 10.338 ( 1.561 0.000 -3.788) 4.097 10.362 ( -0.937 0.000 -4.333) 4.433 10.498 ( -0.166 0.000 -7.394) 7.396 10.501 ( -0.405 0.000 -6.086) 6.099 ======================= Grid point 90 (36/70) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 0.618 14.132) 14.145 0.799 ( 0.000 -2.608 9.900) 10.238 1.304 ( 0.000 1.398 18.456) 18.509 1.339 ( 0.000 -1.369 16.144) 16.202 1.825 ( 0.000 0.232 4.701) 4.707 1.838 ( 0.000 -0.804 9.349) 9.384 1.899 ( 0.000 -0.004 11.996) 11.996 1.900 ( 0.000 -0.258 8.534) 8.538 2.099 ( 0.000 2.849 2.193) 3.595 2.162 ( 0.000 -2.329 2.592) 3.485 2.346 ( 0.000 3.533 3.180) 4.753 2.437 ( 0.000 -3.808 2.052) 4.325 2.744 ( 0.000 3.293 6.160) 6.985 2.825 ( 0.000 -3.377 6.872) 7.657 2.851 ( 0.000 1.740 -0.773) 1.904 2.886 ( 0.000 -1.069 -0.131) 1.077 2.938 ( 0.000 1.759 7.094) 7.308 2.968 ( 0.000 -0.724 8.297) 8.329 3.267 ( 0.000 -0.224 -0.464) 0.515 3.269 ( 0.000 -0.377 0.145) 0.404 4.038 ( 0.000 0.760 4.329) 4.395 4.059 ( 0.000 -0.856 3.885) 3.978 4.567 ( 0.000 0.462 -7.032) 7.047 4.577 ( 0.000 -0.333 -7.318) 7.326 5.647 ( 0.000 0.106 1.386) 1.390 5.649 ( 0.000 -0.059 1.135) 1.137 5.842 ( 0.000 0.048 -5.198) 5.198 5.845 ( 0.000 -0.134 -6.092) 6.094 6.565 ( 0.000 1.871 8.648) 8.848 6.615 ( 0.000 -2.088 6.080) 6.428 6.777 ( 0.000 0.659 -5.088) 5.130 6.791 ( 0.000 -0.508 -5.380) 5.403 10.270 ( 0.000 3.049 -1.448) 3.376 10.344 ( 0.000 -2.854 -2.978) 4.125 10.503 ( 0.000 0.902 0.027) 0.903 10.526 ( 0.000 -0.920 0.170) 0.936 ======================= Grid point 91 (37/70) ======================= q-point: ( 0.11 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 7.078 0.781 12.381) 14.283 0.870 ( 6.646 -2.043 9.768) 11.989 1.196 ( -8.680 1.783 17.503) 19.618 1.237 ( -8.236 -1.488 15.528) 17.640 1.795 ( -2.970 0.721 0.858) 3.174 1.821 ( -2.916 -1.400 0.532) 3.278 2.004 ( 9.271 -0.080 13.795) 16.621 2.006 ( 8.642 -0.329 12.544) 15.236 2.096 ( -0.117 2.273 2.783) 3.595 2.147 ( -1.459 -1.805 2.940) 3.746 2.355 ( 0.711 3.110 3.293) 4.585 2.428 ( -1.157 -2.725 2.714) 4.016 2.729 ( -1.280 2.748 6.747) 7.397 2.789 ( -2.875 -1.316 5.059) 5.966 2.843 ( -0.777 -1.061 2.016) 2.407 2.853 ( -2.720 -1.057 0.326) 2.936 2.958 ( 1.175 1.725 7.568) 7.850 2.979 ( 0.699 -0.294 8.887) 8.920 3.266 ( -0.047 -0.064 -0.184) 0.200 3.271 ( 0.045 -0.331 -0.357) 0.488 4.056 ( 1.793 0.685 3.209) 3.739 4.074 ( 1.619 -0.771 2.828) 3.349 4.555 ( -1.281 0.517 -6.549) 6.694 4.566 ( -1.139 -0.406 -6.542) 6.653 5.656 ( 0.965 0.164 1.473) 1.768 5.660 ( 1.032 -0.127 1.401) 1.745 5.846 ( 0.298 0.160 -4.769) 4.781 5.851 ( 0.475 -0.218 -4.707) 4.736 6.546 ( -1.774 1.627 7.330) 7.715 6.589 ( -2.364 -1.820 5.051) 5.866 6.760 ( -1.708 0.629 -5.365) 5.666 6.774 ( -1.737 -0.500 -5.673) 5.954 10.278 ( 0.771 2.845 -1.603) 3.355 10.347 ( 0.296 -2.689 -3.086) 4.104 10.506 ( 0.223 0.739 -1.225) 1.448 10.525 ( -0.130 -0.761 -0.670) 1.022 ======================= Grid point 92 (38/70) ======================= q-point: ( 0.22 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 7.542 0.775 9.546) 12.191 1.012 ( 6.425 -1.139 8.744) 10.911 1.058 ( -3.406 2.011 11.935) 12.574 1.101 ( -4.215 -1.357 10.648) 11.532 1.719 ( -4.479 0.714 -1.037) 4.652 1.740 ( -4.926 -1.017 -1.046) 5.138 2.074 ( -1.467 1.025 2.053) 2.723 2.100 ( -2.259 -1.057 2.409) 3.468 2.171 ( 5.967 -0.069 8.205) 10.146 2.181 ( 6.922 -1.141 9.367) 11.703 2.359 ( -0.806 1.921 4.111) 4.609 2.384 ( -3.467 -0.288 4.576) 5.749 2.709 ( -0.556 1.556 7.919) 8.089 2.744 ( -1.441 -1.155 7.325) 7.554 2.799 ( -1.998 0.756 0.431) 2.179 2.836 ( 0.073 -2.659 4.811) 5.497 2.964 ( -0.513 1.680 9.504) 9.665 2.986 ( -0.008 -0.336 9.187) 9.193 3.261 ( -0.522 0.025 0.061) 0.526 3.266 ( -0.589 -0.225 -0.272) 0.686 4.106 ( 3.435 0.577 0.867) 3.589 4.122 ( 3.369 -0.645 0.660) 3.493 4.520 ( -2.322 0.634 -5.072) 5.615 4.535 ( -2.111 -0.551 -4.774) 5.249 5.683 ( 1.763 0.130 1.871) 2.574 5.686 ( 1.629 -0.112 1.874) 2.485 5.848 ( -0.242 0.245 -2.495) 2.519 5.855 ( -0.288 -0.265 -2.261) 2.294 6.511 ( -1.426 1.181 3.784) 4.212 6.542 ( -1.996 -1.296 2.130) 3.194 6.714 ( -2.973 0.602 -6.002) 6.725 6.728 ( -2.933 -0.523 -6.397) 7.057 10.298 ( 1.257 2.293 -2.160) 3.392 10.354 ( 0.356 -2.150 -3.433) 4.066 10.508 ( -0.090 0.391 -3.826) 3.847 10.520 ( -0.448 -0.478 -2.697) 2.775 ======================= Grid point 93 (39/70) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 2.929 0.670 3.307) 4.468 1.059 ( 2.228 -1.442 3.540) 4.424 1.134 ( 4.904 0.937 6.692) 8.349 1.144 ( 4.019 0.266 5.681) 6.963 1.649 ( -1.921 0.244 -0.984) 2.172 1.658 ( -2.670 -0.558 -0.746) 2.828 2.000 ( -6.618 1.551 -1.365) 6.933 2.034 ( -5.240 -1.203 -1.176) 5.503 2.240 ( 1.320 -0.316 5.407) 5.575 2.253 ( 0.826 -1.401 5.778) 6.002 2.314 ( -2.838 1.180 6.273) 6.986 2.328 ( -1.506 0.220 5.817) 6.013 2.704 ( -0.329 0.614 8.315) 8.344 2.722 ( -1.038 -0.815 6.022) 6.165 2.801 ( 1.644 1.750 7.632) 8.001 2.844 ( 0.132 -1.891 7.800) 8.027 2.953 ( 0.037 1.477 8.722) 8.847 2.981 ( -0.200 -0.919 8.493) 8.545 3.249 ( -0.588 -0.002 1.215) 1.350 3.252 ( -0.616 -0.221 0.603) 0.890 4.185 ( 4.695 0.705 -0.915) 4.835 4.204 ( 5.081 -0.771 -0.871) 5.213 4.464 ( -3.488 0.863 -3.191) 4.805 4.485 ( -3.121 -0.772 -3.007) 4.402 5.719 ( 1.827 0.066 2.274) 2.917 5.721 ( 2.048 -0.066 2.372) 3.135 5.832 ( -1.498 0.175 0.236) 1.527 5.836 ( -1.526 -0.173 0.320) 1.568 6.503 ( 0.609 0.895 -0.632) 1.254 6.525 ( 0.324 -0.933 -1.615) 1.893 6.651 ( -3.437 0.632 -6.457) 7.343 6.666 ( -3.358 -0.590 -6.882) 7.681 10.324 ( 1.365 1.548 -3.098) 3.722 10.360 ( 0.218 -1.287 -3.941) 4.152 10.502 ( -0.485 0.075 -5.916) 5.936 10.509 ( -0.697 -0.331 -4.981) 5.040 ======================= Grid point 94 (40/70) ======================= q-point: ( 0.44 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 3.585 0.442 -0.297) 3.625 1.127 ( 2.989 -1.017 1.192) 3.375 1.175 ( 0.472 0.919 1.876) 2.141 1.190 ( 0.301 -0.271 2.927) 2.954 1.665 ( 4.035 0.357 -1.204) 4.226 1.683 ( 4.955 -1.216 -1.354) 5.278 1.839 ( -8.326 2.268 -3.362) 9.261 1.882 ( -9.574 -1.246 -3.797) 10.374 2.253 ( 0.807 0.137 6.419) 6.471 2.261 ( 0.584 -0.481 6.112) 6.158 2.285 ( -0.607 0.916 6.748) 6.837 2.302 ( -1.588 -0.467 6.698) 6.899 2.698 ( 0.039 0.559 7.091) 7.113 2.707 ( -0.670 -0.113 5.155) 5.199 2.818 ( 0.182 -0.207 10.910) 10.914 2.831 ( -1.045 -1.079 9.920) 10.033 2.973 ( 1.425 0.993 6.941) 7.155 2.985 ( 0.239 -0.027 7.241) 7.245 3.243 ( -0.060 -0.105 2.240) 2.243 3.245 ( -0.230 -0.281 1.812) 1.848 4.283 ( 5.253 0.966 -1.503) 5.548 4.308 ( 5.347 -1.090 -1.525) 5.666 4.386 ( -4.517 1.140 -1.861) 5.016 4.412 ( -4.500 -0.972 -1.894) 4.978 5.755 ( 1.923 0.222 2.440) 3.115 5.761 ( 2.058 -0.253 2.461) 3.218 5.795 ( -2.080 0.271 1.970) 2.878 5.801 ( -1.994 -0.242 1.932) 2.787 6.532 ( 2.307 0.752 -4.157) 4.814 6.551 ( 2.130 -0.762 -4.700) 5.216 6.586 ( -3.127 0.691 -5.946) 6.753 6.603 ( -3.073 -0.654 -6.354) 7.089 10.348 ( 1.015 0.711 -3.973) 4.162 10.360 ( -0.278 -0.263 -4.252) 4.269 10.494 ( -0.231 -0.165 -6.835) 6.841 10.496 ( -0.461 -0.295 -6.533) 6.556 ======================= Grid point 108 (41/70) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 0.000 0.000 10.648) 10.648 1.065 ( 0.000 0.000 14.216) 14.216 1.586 ( 0.000 0.000 8.804) 8.804 1.587 ( 0.000 0.000 6.374) 6.374 1.836 ( 0.000 0.000 0.952) 0.952 1.892 ( 0.000 0.000 1.797) 1.797 2.066 ( 0.000 0.000 -1.049) 1.049 2.172 ( 0.000 0.000 12.026) 12.026 2.195 ( 0.000 0.000 -1.831) 1.831 2.203 ( 0.000 0.000 14.521) 14.521 2.384 ( 0.000 0.000 4.040) 4.040 2.532 ( 0.000 0.000 2.843) 2.843 2.733 ( 0.000 0.000 -0.930) 0.930 2.827 ( 0.000 0.000 -2.989) 2.989 2.851 ( 0.000 0.000 2.125) 2.125 2.943 ( 0.000 0.000 -0.878) 0.878 3.038 ( 0.000 0.000 1.956) 1.956 3.055 ( 0.000 0.000 -1.245) 1.245 3.258 ( 0.000 0.000 0.254) 0.254 3.307 ( 0.000 0.000 2.116) 2.116 4.161 ( 0.000 0.000 7.729) 7.729 4.184 ( 0.000 0.000 7.030) 7.030 4.465 ( 0.000 0.000 -2.395) 2.395 4.471 ( 0.000 0.000 -3.049) 3.049 5.649 ( 0.000 0.000 -0.889) 0.889 5.652 ( 0.000 0.000 -0.759) 0.759 5.728 ( 0.000 0.000 -4.924) 4.924 5.741 ( 0.000 0.000 -4.715) 4.715 6.692 ( 0.000 0.000 5.036) 5.036 6.710 ( 0.000 0.000 -0.876) 0.876 6.715 ( 0.000 0.000 2.562) 2.562 6.724 ( 0.000 0.000 -1.682) 1.682 10.228 ( 0.000 0.000 0.187) 0.187 10.323 ( 0.000 0.000 -2.197) 2.197 10.492 ( 0.000 0.000 0.099) 0.099 10.540 ( 0.000 0.000 -0.170) 0.170 ======================= Grid point 109 (42/70) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 3.998 0.000 9.949) 10.722 1.108 ( 4.091 0.000 11.738) 12.431 1.476 ( -9.674 0.000 9.722) 13.715 1.495 ( -8.822 0.000 8.671) 12.370 1.788 ( -4.605 0.000 0.611) 4.646 1.834 ( -4.985 0.000 0.385) 4.999 2.070 ( 0.122 0.000 -1.409) 1.415 2.170 ( -2.678 0.000 -2.331) 3.550 2.227 ( 4.150 0.000 8.914) 9.832 2.273 ( 5.857 0.000 10.398) 11.934 2.393 ( 0.720 0.000 4.101) 4.164 2.520 ( -1.366 0.000 3.101) 3.389 2.744 ( 1.166 0.000 0.168) 1.178 2.792 ( -3.289 0.000 -3.582) 4.863 2.856 ( 0.685 0.000 3.313) 3.383 2.979 ( 3.264 0.000 0.737) 3.347 2.998 ( -1.020 0.000 -0.655) 1.213 3.109 ( 2.433 0.000 2.772) 3.688 3.264 ( 0.583 0.000 0.475) 0.752 3.300 ( -0.609 0.000 2.060) 2.148 4.166 ( 0.515 0.000 7.470) 7.487 4.186 ( 0.294 0.000 6.838) 6.844 4.458 ( -0.388 0.000 -2.144) 2.179 4.481 ( 0.563 0.000 -2.188) 2.259 5.660 ( 1.196 0.000 -0.721) 1.396 5.667 ( 1.375 0.000 -0.736) 1.560 5.741 ( 1.291 0.000 -4.667) 4.843 5.757 ( 1.475 0.000 -4.594) 4.825 6.660 ( -3.129 0.000 4.717) 5.661 6.678 ( -3.496 0.000 2.580) 4.345 6.688 ( -2.183 0.000 -1.120) 2.453 6.703 ( -2.198 0.000 -1.791) 2.835 10.233 ( 0.446 0.000 -0.133) 0.466 10.318 ( -0.447 0.000 -2.496) 2.536 10.478 ( -1.483 0.000 -0.484) 1.560 10.527 ( -1.352 0.000 -0.569) 1.467 ======================= Grid point 110 (43/70) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 4.889 0.000 7.437) 8.900 1.196 ( 4.303 0.000 7.463) 8.615 1.268 ( -10.462 0.000 10.351) 14.717 1.308 ( -9.362 0.000 8.054) 12.349 1.684 ( -5.342 0.000 -0.790) 5.401 1.728 ( -5.524 0.000 -1.054) 5.623 2.046 ( -3.634 0.000 -3.129) 4.796 2.089 ( -5.495 0.000 -3.916) 6.748 2.292 ( 2.295 0.000 4.072) 4.675 2.376 ( 4.010 0.000 6.010) 7.224 2.400 ( -0.318 0.000 4.059) 4.072 2.477 ( -2.931 0.000 3.691) 4.713 2.735 ( -1.559 0.000 -2.474) 2.924 2.781 ( 2.507 0.000 2.161) 3.309 2.882 ( 2.157 0.000 4.965) 5.413 3.003 ( 0.980 0.000 0.629) 1.164 3.044 ( 2.864 0.000 3.985) 4.907 3.134 ( 0.239 0.000 4.455) 4.462 3.279 ( 0.934 0.000 1.244) 1.555 3.287 ( -0.631 0.000 2.139) 2.230 4.181 ( 1.236 0.000 6.343) 6.462 4.205 ( 1.942 0.000 6.461) 6.747 4.449 ( -0.601 0.000 -0.896) 1.079 4.487 ( -0.035 0.000 -0.749) 0.750 5.694 ( 2.201 0.000 -0.485) 2.254 5.701 ( 2.063 0.000 -0.476) 2.117 5.771 ( 1.679 0.000 -3.973) 4.313 5.789 ( 1.584 0.000 -3.961) 4.266 6.584 ( -4.361 0.000 3.447) 5.559 6.598 ( -4.379 0.000 2.299) 4.946 6.630 ( -3.663 0.000 -1.723) 4.048 6.645 ( -3.593 0.000 -2.169) 4.197 10.244 ( 0.661 0.000 -0.937) 1.146 10.307 ( -0.587 0.000 -3.062) 3.117 10.439 ( -2.328 0.000 -1.918) 3.016 10.490 ( -2.336 0.000 -1.618) 2.842 ======================= Grid point 111 (44/70) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -3.899 0.000 6.291) 7.401 1.180 ( -2.889 0.000 5.733) 6.420 1.237 ( 1.929 0.000 4.322) 4.733 1.249 ( 1.592 0.000 4.688) 4.951 1.609 ( -1.919 0.000 -2.062) 2.817 1.644 ( -2.721 0.000 -1.315) 3.022 1.909 ( -9.672 0.000 -5.200) 10.982 1.962 ( -8.281 0.000 -6.428) 10.483 2.318 ( 0.793 0.000 2.446) 2.572 2.382 ( -1.214 0.000 4.202) 4.374 2.420 ( 0.798 0.000 4.042) 4.120 2.424 ( -2.047 0.000 4.967) 5.372 2.744 ( 1.962 0.000 0.923) 2.168 2.818 ( 0.872 0.000 3.548) 3.654 2.943 ( 3.860 0.000 5.778) 6.949 3.013 ( -0.279 0.000 3.416) 3.428 3.076 ( 0.554 0.000 5.473) 5.501 3.131 ( -0.262 0.000 4.764) 4.771 3.281 ( 0.045 0.000 2.122) 2.123 3.296 ( 0.653 0.000 2.398) 2.486 4.221 ( 3.084 0.000 4.996) 5.871 4.262 ( 3.875 0.000 5.222) 6.503 4.428 ( -1.834 0.000 0.647) 1.945 4.474 ( -1.450 0.000 0.744) 1.629 5.737 ( 2.127 0.000 -0.262) 2.143 5.744 ( 2.336 0.000 -0.159) 2.341 5.797 ( 0.811 0.000 -2.769) 2.885 5.809 ( 0.463 0.000 -2.584) 2.625 6.510 ( -2.953 0.000 1.449) 3.289 6.526 ( -2.746 0.000 0.712) 2.837 6.556 ( -3.769 0.000 -2.322) 4.426 6.574 ( -3.496 0.000 -2.644) 4.383 10.257 ( 0.741 0.000 -1.853) 1.996 10.298 ( -0.405 0.000 -3.229) 3.254 10.396 ( -1.977 0.000 -3.574) 4.084 10.441 ( -2.649 0.000 -2.973) 3.982 ======================= Grid point 112 (45/70) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 3.166 0.000 2.747) 4.192 1.202 ( -4.052 0.000 2.843) 4.950 1.203 ( 4.167 0.000 3.321) 5.328 1.268 ( -1.166 0.000 3.155) 3.363 1.614 ( 2.297 0.000 -3.282) 4.006 1.651 ( 4.087 0.000 -3.169) 5.172 1.720 ( -8.731 0.000 -5.097) 10.110 1.785 ( -9.090 0.000 -6.297) 11.058 2.334 ( 1.027 0.000 2.685) 2.875 2.358 ( -1.330 0.000 3.661) 3.895 2.407 ( 0.146 0.000 5.212) 5.214 2.418 ( -0.648 0.000 4.315) 4.364 2.787 ( 2.035 0.000 3.755) 4.271 2.815 ( -0.932 0.000 4.698) 4.789 2.998 ( 1.121 0.000 5.697) 5.806 3.003 ( -0.250 0.000 5.144) 5.150 3.087 ( 1.329 0.000 5.455) 5.614 3.118 ( -1.284 0.000 5.320) 5.473 3.289 ( 0.669 0.000 1.959) 2.070 3.299 ( -0.282 0.000 2.492) 2.508 4.296 ( 4.352 0.000 3.675) 5.696 4.347 ( 4.629 0.000 3.503) 5.805 4.375 ( -3.603 0.000 2.227) 4.236 4.427 ( -3.445 0.000 2.030) 3.999 5.773 ( 1.633 0.000 -0.230) 1.649 5.784 ( 1.737 0.000 -0.338) 1.769 5.798 ( -0.759 0.000 -1.136) 1.367 5.807 ( -0.639 0.000 -1.192) 1.353 6.478 ( -0.356 0.000 -0.770) 0.848 6.496 ( -2.192 0.000 -2.199) 3.105 6.499 ( -0.113 0.000 -1.432) 1.436 6.519 ( -2.111 0.000 -2.613) 3.360 10.273 ( 0.871 0.000 -2.480) 2.629 10.289 ( -0.654 0.000 -2.796) 2.871 10.374 ( -0.017 0.000 -4.678) 4.678 10.395 ( -1.965 0.000 -4.221) 4.656 ======================= Grid point 117 (46/70) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.000 0.330 12.010) 12.014 1.047 ( 0.000 -1.198 13.791) 13.843 1.588 ( 0.000 0.154 8.198) 8.200 1.589 ( 0.000 0.085 6.986) 6.986 1.842 ( 0.000 0.635 1.259) 1.410 1.868 ( 0.000 -1.528 1.668) 2.262 2.103 ( 0.000 2.683 -1.276) 2.971 2.165 ( 0.000 -2.329 -1.616) 2.835 2.180 ( 0.000 0.586 12.433) 12.447 2.195 ( 0.000 -0.616 13.676) 13.690 2.424 ( 0.000 3.006 4.030) 5.028 2.496 ( 0.000 -2.811 3.393) 4.406 2.782 ( 0.000 3.854 -1.212) 4.040 2.838 ( 0.000 0.602 -2.231) 2.311 2.852 ( 0.000 -0.055 0.680) 0.683 2.887 ( 0.000 -4.146 -0.887) 4.240 3.040 ( 0.000 0.199 1.162) 1.179 3.048 ( 0.000 -0.471 -0.476) 0.670 3.275 ( 0.000 1.175 1.011) 1.550 3.298 ( 0.000 -0.716 1.887) 2.018 4.166 ( 0.000 0.428 7.548) 7.560 4.178 ( 0.000 -0.517 7.199) 7.217 4.467 ( 0.000 0.175 -2.569) 2.575 4.470 ( 0.000 -0.066 -2.895) 2.896 5.650 ( 0.000 0.031 -0.895) 0.895 5.651 ( 0.000 -0.079 -0.837) 0.840 5.732 ( 0.000 0.303 -4.821) 4.830 5.738 ( 0.000 -0.237 -4.724) 4.730 6.697 ( 0.000 0.428 4.368) 4.389 6.708 ( 0.000 -0.387 2.579) 2.608 6.715 ( 0.000 0.273 -0.477) 0.549 6.722 ( 0.000 -0.239 -1.430) 1.450 10.252 ( 0.000 1.881 -0.419) 1.927 10.299 ( 0.000 -1.863 -1.610) 2.463 10.504 ( 0.000 0.935 0.024) 0.935 10.528 ( 0.000 -0.963 -0.112) 0.969 ======================= Grid point 118 (47/70) ======================= q-point: ( 0.11 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 4.103 0.404 10.691) 11.458 1.091 ( 4.158 -1.131 11.543) 12.321 1.486 ( -9.178 0.686 9.470) 13.205 1.496 ( -8.719 -0.084 8.967) 12.507 1.794 ( -4.550 0.612 0.605) 4.631 1.816 ( -4.655 -1.211 0.507) 4.836 2.094 ( -0.790 1.880 -1.551) 2.562 2.143 ( -2.022 -2.024 -1.862) 3.413 2.234 ( 3.890 0.584 8.805) 9.644 2.253 ( 4.389 -1.083 9.461) 10.485 2.439 ( 1.335 2.965 4.360) 5.439 2.498 ( -0.181 -1.904 3.581) 4.059 2.775 ( -0.738 2.528 -1.060) 2.839 2.805 ( -2.442 0.643 -1.810) 3.107 2.851 ( 0.570 -0.292 2.080) 2.176 2.891 ( 0.590 -4.158 -0.182) 4.203 3.056 ( 2.357 2.188 0.933) 3.349 3.095 ( 2.740 -1.194 2.024) 3.610 3.276 ( 0.023 0.842 1.111) 1.394 3.293 ( -0.499 -0.599 1.884) 2.039 4.170 ( 0.463 0.357 7.305) 7.329 4.180 ( 0.353 -0.441 6.991) 7.014 4.464 ( -0.159 0.503 -2.157) 2.221 4.476 ( 0.316 -0.407 -2.179) 2.239 5.661 ( 1.245 0.120 -0.755) 1.462 5.665 ( 1.334 -0.162 -0.768) 1.548 5.745 ( 1.327 0.344 -4.610) 4.810 5.753 ( 1.418 -0.292 -4.579) 4.803 6.664 ( -3.220 0.339 4.156) 5.268 6.673 ( -3.386 -0.371 3.011) 4.546 6.693 ( -2.220 0.335 -1.185) 2.538 6.700 ( -2.207 -0.244 -1.593) 2.733 10.254 ( 0.229 1.704 -0.732) 1.869 10.297 ( -0.217 -1.679 -1.915) 2.556 10.490 ( -1.456 0.962 -0.510) 1.818 10.514 ( -1.389 -0.995 -0.554) 1.796 ======================= Grid point 119 (48/70) ======================= q-point: ( 0.22 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 3.866 0.208 7.256) 8.224 1.175 ( 3.152 -1.210 7.330) 8.070 1.293 ( -8.757 1.509 9.926) 13.322 1.313 ( -8.632 -0.044 8.910) 12.406 1.692 ( -5.261 0.729 -0.861) 5.381 1.714 ( -5.343 -1.018 -0.967) 5.524 2.055 ( -4.054 0.770 -3.346) 5.313 2.077 ( -4.968 -0.961 -3.742) 6.293 2.293 ( 2.032 0.397 4.269) 4.745 2.321 ( 2.298 -2.091 4.854) 5.764 2.456 ( -0.141 1.896 4.419) 4.811 2.476 ( -2.068 -0.215 3.782) 4.316 2.756 ( -0.415 2.027 -1.193) 2.388 2.791 ( 0.905 -0.045 1.276) 1.565 2.884 ( 2.707 0.291 4.435) 5.204 2.923 ( 2.788 -3.607 2.415) 5.159 3.100 ( 1.420 2.123 3.138) 4.046 3.128 ( 0.569 -0.570 4.009) 4.089 3.279 ( 0.395 0.068 1.412) 1.468 3.283 ( -0.337 -0.262 1.994) 2.039 4.186 ( 1.413 0.442 6.368) 6.538 4.198 ( 1.762 -0.523 6.426) 6.684 4.460 ( -0.451 0.787 -0.845) 1.240 4.478 ( -0.172 -0.697 -0.774) 1.056 5.695 ( 2.167 0.124 -0.503) 2.228 5.699 ( 2.098 -0.159 -0.503) 2.163 5.776 ( 1.653 0.365 -3.947) 4.295 5.785 ( 1.605 -0.328 -3.946) 4.272 6.587 ( -4.363 0.258 3.145) 5.385 6.594 ( -4.368 -0.284 2.572) 5.077 6.634 ( -3.667 0.325 -1.822) 4.107 6.642 ( -3.626 -0.269 -2.041) 4.170 10.260 ( 0.354 1.279 -1.490) 1.995 10.292 ( -0.268 -1.242 -2.561) 2.859 10.452 ( -2.337 0.994 -1.820) 3.124 10.477 ( -2.337 -1.036 -1.676) 3.057 ======================= Grid point 120 (49/70) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( -3.272 0.580 5.715) 6.611 1.152 ( -2.295 -1.462 5.263) 5.925 1.257 ( 0.467 0.742 4.863) 4.942 1.260 ( 1.627 0.584 5.093) 5.379 1.616 ( -2.163 0.582 -1.817) 2.884 1.633 ( -2.612 -0.771 -1.422) 3.072 1.923 ( -9.133 1.058 -5.597) 10.763 1.949 ( -8.485 -1.035 -6.192) 10.555 2.320 ( 1.101 0.475 2.732) 2.984 2.348 ( 0.860 -1.877 3.383) 3.963 2.431 ( -1.931 0.822 4.798) 5.237 2.440 ( -1.248 0.253 4.809) 4.975 2.768 ( 1.223 1.954 1.398) 2.696 2.809 ( 0.480 -1.104 2.792) 3.041 2.948 ( 3.391 0.536 5.401) 6.400 2.975 ( 1.897 -1.927 4.335) 5.109 3.105 ( -0.342 1.426 5.096) 5.303 3.126 ( -0.310 -0.477 4.963) 4.996 3.282 ( 0.172 0.177 2.104) 2.118 3.290 ( 0.465 -0.431 2.276) 2.363 4.231 ( 3.272 0.757 5.043) 6.059 4.251 ( 3.653 -0.848 5.147) 6.368 4.441 ( -1.697 0.979 0.700) 2.081 4.463 ( -1.519 -0.853 0.740) 1.893 5.738 ( 2.170 0.113 -0.256) 2.188 5.742 ( 2.273 -0.156 -0.208) 2.288 5.801 ( 0.736 0.269 -2.701) 2.813 5.807 ( 0.561 -0.221 -2.614) 2.682 6.514 ( -2.938 0.285 1.216) 3.192 6.522 ( -2.859 -0.342 0.817) 2.993 6.561 ( -3.647 0.398 -2.327) 4.344 6.570 ( -3.536 -0.336 -2.518) 4.354 10.268 ( 0.491 0.838 -2.271) 2.470 10.288 ( -0.066 -0.768 -2.982) 3.080 10.406 ( -2.198 0.870 -3.328) 4.082 10.429 ( -2.518 -0.946 -3.049) 4.066 ======================= Grid point 121 (50/70) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 163 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 3.510 1.258 2.825) 4.678 1.172 ( 3.409 -1.686 3.149) 4.938 1.229 ( -2.965 1.420 2.839) 4.344 1.259 ( -2.342 -0.943 3.095) 3.994 1.619 ( 2.524 0.484 -3.041) 3.981 1.635 ( 3.021 -0.894 -2.933) 4.305 1.744 ( -7.978 1.532 -5.657) 9.899 1.774 ( -8.577 -0.975 -6.192) 10.623 2.342 ( 1.200 0.674 3.091) 3.384 2.357 ( -0.100 -0.388 3.668) 3.689 2.408 ( -0.242 0.418 4.797) 4.821 2.419 ( -1.014 -0.235 4.638) 4.754 2.790 ( 0.993 0.459 3.572) 3.736 2.806 ( -0.629 -0.729 4.085) 4.197 2.986 ( 0.503 -0.475 5.691) 5.733 2.990 ( 0.057 -0.744 5.528) 5.578 3.110 ( 1.004 1.324 5.549) 5.792 3.125 ( -0.173 0.146 5.557) 5.562 3.286 ( 0.304 -0.036 2.005) 2.028 3.292 ( -0.192 -0.476 2.306) 2.363 4.307 ( 4.293 0.891 3.606) 5.677 4.331 ( 4.101 -1.058 3.469) 5.475 4.392 ( -3.099 1.106 2.256) 3.989 4.416 ( -3.350 -0.878 2.106) 4.053 5.775 ( 1.597 0.165 -0.292) 1.632 5.780 ( 1.565 -0.257 -0.372) 1.630 5.801 ( -0.584 0.238 -1.088) 1.257 5.806 ( -0.609 -0.139 -1.141) 1.301 6.481 ( -0.448 0.260 -1.086) 1.203 6.489 ( -0.791 -0.375 -1.653) 1.870 6.507 ( -1.556 0.410 -1.924) 2.508 6.515 ( -1.980 -0.299 -2.367) 3.100 10.279 ( 0.611 0.450 -2.659) 2.765 10.287 ( -0.168 -0.187 -2.822) 2.834 10.377 ( -0.609 0.283 -4.455) 4.505 10.387 ( -1.600 -0.553 -4.233) 4.559 ======================= Grid point 135 (51/70) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 0.000 0.000 11.009) 11.009 1.327 ( 0.000 0.000 11.364) 11.364 1.596 ( 0.000 0.000 -4.253) 4.253 1.634 ( 0.000 0.000 -2.710) 2.710 1.890 ( 0.000 0.000 3.610) 3.610 1.973 ( 0.000 0.000 4.976) 4.976 2.025 ( 0.000 0.000 -2.792) 2.792 2.139 ( 0.000 0.000 -3.324) 3.324 2.379 ( 0.000 0.000 7.870) 7.870 2.454 ( 0.000 0.000 2.555) 2.555 2.470 ( 0.000 0.000 11.490) 11.490 2.594 ( 0.000 0.000 3.089) 3.089 2.713 ( 0.000 0.000 -0.600) 0.600 2.769 ( 0.000 0.000 -2.713) 2.713 2.880 ( 0.000 0.000 -4.057) 4.057 2.890 ( 0.000 0.000 2.081) 2.081 2.970 ( 0.000 0.000 -6.238) 6.238 3.017 ( 0.000 0.000 -3.026) 3.026 3.278 ( 0.000 0.000 1.449) 1.449 3.326 ( 0.000 0.000 -0.187) 0.187 4.314 ( 0.000 0.000 6.635) 6.635 4.325 ( 0.000 0.000 6.056) 6.056 4.442 ( 0.000 0.000 -0.601) 0.601 4.444 ( 0.000 0.000 -0.494) 0.494 5.625 ( 0.000 0.000 -1.125) 1.125 5.627 ( 0.000 0.000 -1.268) 1.268 5.649 ( 0.000 0.000 -2.761) 2.761 5.659 ( 0.000 0.000 -3.212) 3.212 6.719 ( 0.000 0.000 0.770) 0.770 6.721 ( 0.000 0.000 1.542) 1.542 6.746 ( 0.000 0.000 0.520) 0.520 6.754 ( 0.000 0.000 1.274) 1.274 10.238 ( 0.000 0.000 0.758) 0.758 10.285 ( 0.000 0.000 -1.534) 1.534 10.498 ( 0.000 0.000 0.475) 0.475 10.530 ( 0.000 0.000 -0.789) 0.789 ======================= Grid point 136 (52/70) ======================= q-point: ( 0.11 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 1.039 0.000 9.043) 9.103 1.328 ( 0.074 0.000 9.551) 9.551 1.528 ( -6.160 0.000 -2.409) 6.614 1.581 ( -5.627 0.000 -1.243) 5.762 1.840 ( -5.300 0.000 4.353) 6.858 1.897 ( -7.040 0.000 5.182) 8.742 2.017 ( -1.240 0.000 -3.570) 3.779 2.099 ( -4.132 0.000 -4.214) 5.902 2.386 ( -1.067 0.000 6.691) 6.776 2.437 ( -0.159 0.000 5.977) 5.979 2.462 ( 0.514 0.000 2.361) 2.416 2.570 ( -2.757 0.000 1.110) 2.972 2.728 ( -2.723 0.000 -2.136) 3.460 2.738 ( 2.345 0.000 -0.556) 2.410 2.890 ( 1.814 0.000 -0.881) 2.016 2.933 ( 0.296 0.000 -4.338) 4.348 2.983 ( 6.946 0.000 1.837) 7.184 3.111 ( 5.081 0.000 -1.945) 5.441 3.289 ( 0.977 0.000 1.649) 1.917 3.327 ( 0.024 0.000 0.403) 0.404 4.316 ( 0.117 0.000 6.503) 6.504 4.330 ( 0.720 0.000 6.570) 6.609 4.441 ( 0.299 0.000 -0.355) 0.464 4.462 ( 1.327 0.000 -0.446) 1.400 5.638 ( 1.338 0.000 -1.068) 1.712 5.642 ( 1.466 0.000 -1.258) 1.932 5.664 ( 1.469 0.000 -2.787) 3.150 5.675 ( 1.589 0.000 -3.238) 3.607 6.691 ( -2.667 0.000 0.880) 2.809 6.699 ( -2.337 0.000 1.144) 2.603 6.711 ( -3.408 0.000 0.796) 3.500 6.723 ( -3.126 0.000 1.388) 3.421 10.236 ( -0.200 0.000 0.447) 0.490 10.277 ( -0.822 0.000 -1.602) 1.801 10.476 ( -2.172 0.000 0.330) 2.197 10.510 ( -1.961 0.000 -0.999) 2.200 ======================= Grid point 137 (53/70) ======================= q-point: ( 0.22 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 1.081 0.000 5.049) 5.164 1.329 ( -0.020 0.000 5.507) 5.507 1.392 ( -7.313 0.000 1.357) 7.438 1.429 ( -9.436 0.000 3.090) 9.929 1.705 ( -7.647 0.000 3.337) 8.343 1.745 ( -7.644 0.000 3.466) 8.393 1.949 ( -6.495 0.000 -6.035) 8.866 1.983 ( -7.710 0.000 -6.155) 9.866 2.362 ( -0.381 0.000 3.196) 3.219 2.458 ( -1.095 0.000 1.004) 1.486 2.463 ( 1.436 0.000 2.818) 3.163 2.512 ( -2.093 0.000 -0.274) 2.111 2.719 ( 1.825 0.000 1.223) 2.197 2.797 ( 3.480 0.000 -0.516) 3.518 2.943 ( 3.555 0.000 1.032) 3.701 2.977 ( 3.563 0.000 -1.948) 4.061 3.102 ( 4.686 0.000 2.687) 5.401 3.177 ( 1.683 0.000 0.223) 1.697 3.312 ( 1.427 0.000 1.738) 2.248 3.327 ( -0.008 0.000 1.404) 1.404 4.321 ( 0.639 0.000 6.559) 6.590 4.353 ( 1.572 0.000 6.957) 7.133 4.450 ( 0.490 0.000 0.064) 0.495 4.488 ( 1.160 0.000 0.061) 1.162 5.674 ( 2.290 0.000 -1.054) 2.521 5.680 ( 2.311 0.000 -1.168) 2.590 5.700 ( 2.155 0.000 -2.750) 3.494 5.713 ( 2.189 0.000 -3.154) 3.839 6.622 ( -4.298 0.000 0.507) 4.328 6.626 ( -4.998 0.000 1.114) 5.121 6.635 ( -4.084 0.000 0.729) 4.149 6.643 ( -4.889 0.000 1.503) 5.115 10.232 ( -0.228 0.000 -0.251) 0.339 10.258 ( -0.956 0.000 -1.747) 1.992 10.420 ( -3.417 0.000 -0.079) 3.418 10.458 ( -3.296 0.000 -1.510) 3.625 ======================= Grid point 138 (54/70) ======================= q-point: ( 0.33 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -6.481 0.000 5.761) 8.672 1.287 ( -3.857 0.000 4.083) 5.617 1.301 ( 0.165 0.000 2.008) 2.015 1.319 ( -1.003 0.000 2.261) 2.473 1.584 ( -4.339 0.000 0.231) 4.346 1.630 ( -4.099 0.000 0.541) 4.135 1.780 ( -9.980 0.000 -7.129) 12.265 1.816 ( -9.198 0.000 -7.356) 11.778 2.366 ( 0.604 0.000 2.420) 2.494 2.435 ( -1.093 0.000 0.678) 1.286 2.480 ( 0.407 0.000 1.977) 2.019 2.490 ( -0.640 0.000 1.675) 1.793 2.781 ( 4.160 0.000 2.654) 4.934 2.857 ( 2.508 0.000 0.353) 2.532 3.020 ( 4.040 0.000 2.009) 4.512 3.042 ( 2.606 0.000 0.270) 2.620 3.155 ( 1.157 0.000 2.842) 3.069 3.190 ( 0.341 0.000 1.432) 1.472 3.326 ( -0.154 0.000 1.953) 1.959 3.337 ( 0.864 0.000 1.476) 1.710 4.345 ( 1.854 0.000 6.096) 6.372 4.390 ( 2.235 0.000 6.268) 6.655 4.453 ( -0.371 0.000 0.941) 1.012 4.499 ( -0.152 0.000 0.950) 0.962 5.719 ( 2.254 0.000 -1.070) 2.495 5.726 ( 2.369 0.000 -1.142) 2.630 5.740 ( 1.761 0.000 -2.444) 3.013 5.752 ( 1.692 0.000 -2.648) 3.142 6.535 ( -4.190 0.000 0.863) 4.278 6.538 ( -4.155 0.000 0.100) 4.156 6.550 ( -4.389 0.000 1.088) 4.521 6.554 ( -4.050 0.000 0.125) 4.052 10.230 ( 0.097 0.000 -0.845) 0.850 10.246 ( -0.254 0.000 -1.813) 1.831 10.354 ( -3.224 0.000 -0.720) 3.303 10.390 ( -3.605 0.000 -2.051) 4.147 ======================= Grid point 139 (55/70) ======================= q-point: ( 0.44 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 0.790 0.000 4.166) 4.240 1.254 ( -3.863 0.000 1.912) 4.310 1.272 ( 1.849 0.000 3.038) 3.557 1.312 ( -1.051 0.000 1.166) 1.569 1.546 ( 0.349 0.000 -2.738) 2.760 1.593 ( 0.539 0.000 -2.119) 2.186 1.609 ( -6.653 0.000 -5.324) 8.522 1.660 ( -6.264 0.000 -5.496) 8.333 2.383 ( 1.205 0.000 2.160) 2.473 2.411 ( -1.483 0.000 1.497) 2.108 2.482 ( -0.168 0.000 2.199) 2.205 2.482 ( -0.064 0.000 2.011) 2.012 2.857 ( 3.130 0.000 2.954) 4.304 2.885 ( 0.223 0.000 2.086) 2.097 3.070 ( 0.613 0.000 1.883) 1.980 3.073 ( 0.888 0.000 1.980) 2.170 3.173 ( 1.402 0.000 3.140) 3.439 3.195 ( -0.280 0.000 2.319) 2.336 3.325 ( 0.356 0.000 1.589) 1.628 3.339 ( -0.638 0.000 1.258) 1.410 4.389 ( 2.527 0.000 4.530) 5.187 4.432 ( -1.766 0.000 2.515) 3.073 4.436 ( 2.534 0.000 4.418) 5.093 4.480 ( -1.798 0.000 2.378) 2.981 5.754 ( 1.220 0.000 -1.231) 1.733 5.762 ( 0.439 0.000 -1.826) 1.878 5.763 ( 1.313 0.000 -1.318) 1.860 5.773 ( 0.351 0.000 -1.832) 1.865 6.477 ( -1.631 0.000 0.300) 1.658 6.478 ( -1.756 0.000 -0.029) 1.756 6.489 ( -1.578 0.000 0.155) 1.585 6.493 ( -1.902 0.000 -0.280) 1.923 10.237 ( 0.669 0.000 -1.035) 1.232 10.247 ( 0.020 0.000 -1.412) 1.413 10.309 ( -0.936 0.000 -1.745) 1.981 10.328 ( -2.533 0.000 -2.343) 3.450 ======================= Grid point 144 (56/70) ======================= q-point: ( 0.00 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 0.000 1.406 11.271) 11.359 1.306 ( 0.000 -1.581 11.444) 11.553 1.607 ( 0.000 0.816 -3.887) 3.972 1.626 ( 0.000 -0.681 -3.117) 3.190 1.903 ( 0.000 1.200 3.919) 4.099 1.941 ( 0.000 -1.920 4.372) 4.775 2.059 ( 0.000 2.261 -2.740) 3.553 2.112 ( 0.000 -2.077 -3.237) 3.846 2.396 ( 0.000 1.314 8.139) 8.245 2.429 ( 0.000 -1.404 7.877) 8.001 2.511 ( 0.000 2.550 5.393) 5.966 2.568 ( 0.000 -2.128 3.628) 4.206 2.751 ( 0.000 3.018 -1.329) 3.297 2.794 ( 0.000 1.719 -2.133) 2.739 2.837 ( 0.000 -2.990 -2.828) 4.115 2.856 ( 0.000 -2.416 -0.194) 2.424 2.988 ( 0.000 1.097 -4.350) 4.486 3.009 ( 0.000 -0.656 -3.333) 3.397 3.295 ( 0.000 1.157 0.854) 1.439 3.318 ( 0.000 -0.731 0.091) 0.737 4.315 ( 0.000 0.158 6.457) 6.459 4.321 ( 0.000 -0.282 6.167) 6.173 4.444 ( 0.000 0.097 -0.548) 0.556 4.445 ( 0.000 0.018 -0.494) 0.494 5.625 ( 0.000 -0.007 -1.153) 1.153 5.626 ( 0.000 -0.072 -1.225) 1.227 5.652 ( 0.000 0.237 -2.885) 2.895 5.657 ( 0.000 -0.141 -3.111) 3.114 6.718 ( 0.000 -0.019 0.859) 0.859 6.719 ( 0.000 -0.086 1.193) 1.196 6.749 ( 0.000 0.240 0.842) 0.875 6.753 ( 0.000 -0.096 1.167) 1.171 10.250 ( 0.000 0.953 0.199) 0.974 10.274 ( 0.000 -0.919 -0.947) 1.320 10.505 ( 0.000 0.610 0.151) 0.629 10.521 ( 0.000 -0.657 -0.481) 0.814 ======================= Grid point 145 (57/70) ======================= q-point: ( 0.11 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 0.610 1.133 9.229) 9.319 1.308 ( 0.131 -1.444 9.490) 9.600 1.545 ( -5.717 1.257 -2.134) 6.231 1.572 ( -5.415 -0.853 -1.568) 5.702 1.851 ( -5.544 0.941 4.622) 7.278 1.879 ( -6.302 -1.293 5.030) 8.166 2.037 ( -2.210 1.573 -3.751) 4.629 2.078 ( -3.523 -1.678 -4.077) 5.644 2.388 ( -1.201 0.386 6.114) 6.243 2.406 ( -1.409 -1.157 5.738) 6.021 2.514 ( 0.441 2.415 2.651) 3.614 2.555 ( -1.813 -1.235 1.543) 2.682 2.735 ( -1.016 2.051 -1.879) 2.961 2.778 ( -0.263 0.810 -1.211) 1.481 2.859 ( 2.916 -2.289 -1.814) 4.127 2.874 ( 2.266 -1.895 0.093) 2.956 3.038 ( 5.068 2.640 -1.185) 5.836 3.089 ( 5.107 -1.763 -1.790) 5.691 3.302 ( 0.608 0.939 1.254) 1.680 3.321 ( 0.186 -0.578 0.670) 0.904 4.318 ( 0.270 0.230 6.479) 6.489 4.325 ( 0.569 -0.352 6.513) 6.548 4.447 ( 0.568 0.490 -0.337) 0.822 4.458 ( 1.076 -0.367 -0.387) 1.201 5.638 ( 1.382 0.055 -1.107) 1.771 5.640 ( 1.445 -0.119 -1.202) 1.883 5.667 ( 1.482 0.255 -2.909) 3.274 5.673 ( 1.542 -0.182 -3.135) 3.499 6.692 ( -2.622 0.081 0.859) 2.760 6.696 ( -2.486 -0.216 0.916) 2.658 6.716 ( -3.278 0.313 1.089) 3.468 6.722 ( -3.169 -0.149 1.306) 3.431 10.247 ( -0.358 0.823 -0.057) 0.900 10.267 ( -0.670 -0.791 -1.082) 1.499 10.484 ( -2.115 0.658 -0.005) 2.215 10.501 ( -2.008 -0.701 -0.669) 2.230 ======================= Grid point 146 (58/70) ======================= q-point: ( 0.22 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( -0.462 0.232 4.777) 4.805 1.304 ( -1.079 -1.541 5.070) 5.408 1.419 ( -6.418 1.592 2.101) 6.938 1.438 ( -7.554 0.134 2.845) 8.073 1.713 ( -7.617 0.708 3.462) 8.397 1.733 ( -7.596 -0.894 3.511) 8.416 1.956 ( -6.773 0.588 -6.021) 9.081 1.973 ( -7.366 -0.752 -6.089) 9.587 2.362 ( -0.725 0.353 2.751) 2.867 2.391 ( -0.525 -2.269 2.141) 3.164 2.518 ( -0.260 0.987 1.091) 1.494 2.519 ( -0.919 0.563 0.902) 1.405 2.745 ( 1.968 2.557 0.397) 3.251 2.799 ( 2.062 -0.919 -0.290) 2.276 2.935 ( 4.414 -0.506 0.658) 4.491 2.944 ( 4.703 -1.495 0.406) 4.951 3.130 ( 3.625 1.749 0.895) 4.123 3.165 ( 2.463 -1.116 0.251) 2.715 3.315 ( 0.721 0.323 1.710) 1.884 3.324 ( 0.232 -0.325 1.618) 1.667 4.328 ( 0.872 0.564 6.613) 6.694 4.344 ( 1.321 -0.686 6.790) 6.951 4.461 ( 0.690 0.833 0.140) 1.090 4.480 ( 1.010 -0.681 0.114) 1.223 5.675 ( 2.294 0.083 -1.078) 2.536 5.678 ( 2.303 -0.135 -1.139) 2.573 5.704 ( 2.164 0.278 -2.851) 3.590 5.710 ( 2.179 -0.227 -3.057) 3.761 6.623 ( -4.362 0.096 0.651) 4.411 6.626 ( -4.603 -0.121 0.696) 4.657 6.637 ( -4.499 0.188 1.148) 4.647 6.641 ( -4.820 -0.149 1.337) 5.005 10.239 ( -0.421 0.538 -0.623) 0.924 10.252 ( -0.785 -0.519 -1.371) 1.663 10.430 ( -3.374 0.745 -0.437) 3.482 10.449 ( -3.313 -0.768 -1.152) 3.591 ======================= Grid point 147 (59/70) ======================= q-point: ( 0.33 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -4.361 -0.518 4.464) 6.262 1.247 ( -2.383 -1.249 3.499) 4.414 1.337 ( -2.888 1.151 3.004) 4.323 1.341 ( -1.856 0.902 2.999) 3.640 1.595 ( -4.256 0.887 0.323) 4.359 1.618 ( -4.171 -0.957 0.487) 4.307 1.789 ( -9.666 0.702 -7.162) 12.050 1.807 ( -9.285 -0.725 -7.245) 11.800 2.364 ( 0.889 0.341 1.775) 2.014 2.394 ( 0.883 -2.088 1.157) 2.545 2.504 ( -1.078 1.052 2.325) 2.770 2.511 ( -0.721 0.723 2.035) 2.276 2.797 ( 3.166 1.616 1.494) 3.856 2.842 ( 2.072 -1.590 0.553) 2.670 3.019 ( 3.924 0.033 1.887) 4.354 3.027 ( 3.349 -0.761 1.262) 3.659 3.171 ( 1.080 1.116 1.936) 2.482 3.191 ( 0.793 -0.342 1.789) 1.987 3.324 ( 0.108 0.111 1.763) 1.770 3.332 ( 0.448 -0.420 1.712) 1.819 4.355 ( 1.926 0.804 6.084) 6.433 4.376 ( 2.074 -0.952 6.103) 6.515 4.467 ( -0.246 1.017 1.070) 1.496 4.490 ( -0.179 -0.816 1.007) 1.308 5.720 ( 2.261 0.095 -1.099) 2.516 5.724 ( 2.303 -0.169 -1.157) 2.583 5.744 ( 1.784 0.276 -2.464) 3.055 5.750 ( 1.733 -0.203 -2.588) 3.121 6.535 ( -4.304 0.051 0.709) 4.362 6.537 ( -4.273 -0.071 0.396) 4.292 6.551 ( -4.189 0.089 0.750) 4.256 6.553 ( -4.027 -0.069 0.317) 4.040 10.234 ( 0.005 0.315 -1.084) 1.129 10.242 ( -0.169 -0.317 -1.570) 1.610 10.363 ( -3.316 0.719 -1.053) 3.552 10.381 ( -3.506 -0.720 -1.719) 3.970 ======================= Grid point 148 (60/70) ======================= q-point: ( 0.44 0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 1.487 1.001 3.742) 4.149 1.241 ( 1.677 -1.590 3.186) 3.936 1.278 ( -3.308 1.269 1.708) 3.933 1.306 ( -2.682 -0.841 1.469) 3.171 1.557 ( 0.514 0.894 -2.512) 2.715 1.580 ( 0.519 -0.924 -2.100) 2.352 1.625 ( -6.350 1.105 -5.523) 8.488 1.649 ( -6.302 -0.876 -5.477) 8.395 2.393 ( 1.933 0.940 1.902) 2.870 2.415 ( 0.549 -0.440 1.907) 2.032 2.476 ( -1.022 0.470 2.043) 2.332 2.489 ( -1.522 -0.195 2.221) 2.699 2.853 ( 2.187 0.036 2.396) 3.244 2.869 ( 0.514 -1.147 1.999) 2.362 3.063 ( 0.746 -0.243 2.268) 2.400 3.066 ( 0.705 -0.398 2.205) 2.349 3.194 ( 1.429 1.248 2.754) 3.345 3.206 ( 0.457 0.343 2.554) 2.617 3.323 ( -0.006 -0.026 1.485) 1.485 3.331 ( -0.587 -0.578 1.376) 1.603 4.398 ( 2.379 0.748 4.429) 5.083 4.418 ( 1.648 -0.833 4.048) 4.449 4.452 ( -0.891 0.868 2.874) 3.132 4.471 ( -1.641 -0.728 2.481) 3.062 5.755 ( 1.160 0.074 -1.279) 1.728 5.758 ( 0.998 -0.174 -1.428) 1.750 5.768 ( 0.710 0.209 -1.697) 1.851 5.772 ( 0.458 -0.105 -1.806) 1.866 6.474 ( -1.724 -0.082 0.084) 1.728 6.475 ( -1.803 -0.136 0.117) 1.812 6.493 ( -1.593 0.183 0.044) 1.604 6.495 ( -1.751 0.028 -0.096) 1.753 10.240 ( 0.590 0.217 -1.183) 1.339 10.245 ( 0.275 -0.153 -1.389) 1.424 10.313 ( -1.429 0.351 -1.824) 2.343 10.323 ( -2.217 -0.418 -2.139) 3.109 ======================= Grid point 162 (61/70) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 0.000 0.000 -8.827) 8.827 1.457 ( 0.000 0.000 8.827) 8.827 1.523 ( 0.000 0.000 -7.742) 7.742 1.523 ( 0.000 0.000 7.742) 7.742 1.961 ( 0.000 0.000 -3.357) 3.357 1.961 ( 0.000 0.000 3.357) 3.357 2.065 ( 0.000 0.000 -3.985) 3.985 2.065 ( 0.000 0.000 3.985) 3.985 2.473 ( 0.000 0.000 -1.311) 1.311 2.473 ( 0.000 0.000 1.311) 1.311 2.626 ( 0.000 0.000 -2.031) 2.031 2.626 ( 0.000 0.000 2.031) 2.031 2.722 ( 0.000 0.000 -1.600) 1.600 2.722 ( 0.000 0.000 1.600) 1.600 2.850 ( 0.000 0.000 -3.231) 3.231 2.850 ( 0.000 0.000 3.231) 3.231 2.946 ( 0.000 0.000 -3.386) 3.386 2.946 ( 0.000 0.000 3.386) 3.386 3.308 ( 0.000 0.000 -1.351) 1.351 3.308 ( 0.000 0.000 1.351) 1.351 4.413 ( 0.000 0.000 -3.029) 3.029 4.413 ( 0.000 0.000 3.029) 3.029 4.414 ( 0.000 0.000 -2.665) 2.665 4.414 ( 0.000 0.000 2.665) 2.665 5.616 ( 0.000 0.000 -0.470) 0.470 5.616 ( 0.000 0.000 0.470) 0.470 5.618 ( 0.000 0.000 -0.683) 0.683 5.618 ( 0.000 0.000 0.683) 0.683 6.740 ( 0.000 0.000 -0.919) 0.919 6.740 ( 0.000 0.000 0.919) 0.919 6.753 ( 0.000 0.000 -1.159) 1.159 6.753 ( 0.000 0.000 1.159) 1.159 10.258 ( 0.000 0.000 -1.161) 1.161 10.258 ( 0.000 0.000 1.161) 1.161 10.512 ( 0.000 0.000 -0.860) 0.860 10.512 ( 0.000 0.000 0.860) 0.860 ======================= Grid point 164 (62/70) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -2.776 0.000 -6.839) 7.381 1.428 ( -2.776 0.000 6.839) 7.381 1.492 ( -2.986 0.000 -6.501) 7.154 1.492 ( -2.986 0.000 6.501) 7.154 1.934 ( -3.333 0.000 -4.469) 5.575 1.934 ( -3.333 0.000 4.469) 5.575 2.005 ( -6.011 0.000 -5.048) 7.850 2.005 ( -6.011 0.000 5.048) 7.850 2.475 ( -0.488 0.000 -1.309) 1.397 2.475 ( -0.488 0.000 1.309) 1.397 2.537 ( -5.978 0.000 -3.972) 7.177 2.537 ( -5.978 0.000 3.972) 7.177 2.723 ( 0.840 0.000 -0.545) 1.001 2.723 ( 0.840 0.000 0.545) 1.001 2.871 ( 3.032 0.000 -0.649) 3.101 2.871 ( 3.032 0.000 0.649) 3.101 3.049 ( 6.972 0.000 -3.705) 7.895 3.049 ( 6.972 0.000 3.705) 7.895 3.319 ( 0.912 0.000 -1.094) 1.424 3.319 ( 0.912 0.000 1.094) 1.424 4.413 ( 0.277 0.000 -2.883) 2.896 4.413 ( 0.277 0.000 2.883) 2.896 4.431 ( 1.304 0.000 -3.099) 3.363 4.431 ( 1.304 0.000 3.099) 3.363 5.630 ( 1.391 0.000 -0.531) 1.489 5.630 ( 1.391 0.000 0.531) 1.489 5.633 ( 1.528 0.000 -0.712) 1.686 5.633 ( 1.528 0.000 0.712) 1.686 6.710 ( -2.950 0.000 -0.708) 3.034 6.710 ( -2.950 0.000 0.708) 3.034 6.726 ( -2.760 0.000 -0.925) 2.911 6.726 ( -2.760 0.000 0.925) 2.911 10.251 ( -0.702 0.000 -0.982) 1.207 10.251 ( -0.702 0.000 0.982) 1.207 10.490 ( -2.234 0.000 -0.929) 2.420 10.490 ( -2.234 0.000 0.929) 2.420 ======================= Grid point 166 (63/70) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( -3.065 0.000 -2.679) 4.070 1.367 ( -3.065 0.000 2.679) 4.070 1.419 ( -4.402 0.000 -2.798) 5.216 1.419 ( -4.402 0.000 2.798) 5.216 1.816 ( -8.636 0.000 -6.651) 10.900 1.816 ( -8.636 0.000 6.651) 10.900 1.853 ( -9.104 0.000 -6.290) 11.066 1.853 ( -9.104 0.000 6.290) 11.066 2.428 ( -1.990 0.000 -3.085) 3.671 2.428 ( -1.990 0.000 3.085) 3.671 2.499 ( 0.115 0.000 -0.718) 0.727 2.499 ( 0.115 0.000 0.718) 0.727 2.764 ( 3.267 0.000 -2.175) 3.925 2.764 ( 3.267 0.000 2.175) 3.925 2.951 ( 4.806 0.000 -0.460) 4.828 2.951 ( 4.806 0.000 0.460) 4.828 3.155 ( 3.667 0.000 -2.066) 4.209 3.155 ( 3.667 0.000 2.066) 4.209 3.337 ( 0.894 0.000 -0.401) 0.980 3.337 ( 0.894 0.000 0.401) 0.980 4.423 ( 0.742 0.000 -3.115) 3.202 4.423 ( 0.742 0.000 3.115) 3.202 4.460 ( 1.551 0.000 -3.255) 3.606 4.460 ( 1.551 0.000 3.255) 3.606 5.666 ( 2.231 0.000 -0.549) 2.297 5.666 ( 2.231 0.000 0.549) 2.297 5.672 ( 2.321 0.000 -0.741) 2.436 5.672 ( 2.321 0.000 0.741) 2.436 6.634 ( -4.709 0.000 -0.299) 4.718 6.634 ( -4.709 0.000 0.299) 4.718 6.652 ( -4.638 0.000 -0.468) 4.662 6.652 ( -4.638 0.000 0.468) 4.662 10.235 ( -0.826 0.000 -0.602) 1.022 10.235 ( -0.826 0.000 0.602) 1.022 10.431 ( -3.630 0.000 -1.045) 3.777 10.431 ( -3.630 0.000 1.045) 3.777 ======================= Grid point 168 (64/70) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -2.405 0.000 -0.388) 2.436 1.320 ( -2.405 0.000 0.388) 2.436 1.336 ( -3.298 0.000 -0.817) 3.398 1.336 ( -3.298 0.000 0.817) 3.398 1.643 ( -8.267 0.000 -5.516) 9.938 1.643 ( -8.267 0.000 5.516) 9.938 1.685 ( -7.492 0.000 -4.924) 8.965 1.685 ( -7.492 0.000 4.924) 8.965 2.415 ( 0.048 0.000 -2.047) 2.047 2.415 ( 0.048 0.000 2.047) 2.047 2.503 ( 0.119 0.000 -0.283) 0.307 2.503 ( 0.119 0.000 0.283) 0.307 2.836 ( 3.864 0.000 -2.103) 4.399 2.836 ( 3.864 0.000 2.103) 4.399 3.040 ( 4.096 0.000 -0.380) 4.113 3.040 ( 4.096 0.000 0.380) 4.113 3.195 ( 0.967 0.000 -0.805) 1.259 3.195 ( 0.967 0.000 0.805) 1.259 3.350 ( 0.320 0.000 -0.222) 0.390 3.350 ( 0.320 0.000 0.222) 0.390 4.439 ( 0.799 0.000 -2.686) 2.802 4.439 ( 0.799 0.000 2.686) 2.802 4.485 ( 0.981 0.000 -2.712) 2.884 4.485 ( 0.981 0.000 2.712) 2.884 5.710 ( 2.111 0.000 -0.396) 2.147 5.710 ( 2.111 0.000 0.396) 2.147 5.717 ( 2.187 0.000 -0.580) 2.263 5.717 ( 2.187 0.000 0.580) 2.263 6.543 ( -4.391 0.000 -0.070) 4.392 6.543 ( -4.391 0.000 0.070) 4.392 6.560 ( -4.572 0.000 -0.094) 4.573 6.560 ( -4.572 0.000 0.094) 4.573 10.224 ( -0.173 0.000 -0.338) 0.379 10.224 ( -0.173 0.000 0.338) 0.379 10.358 ( -3.722 0.000 -1.000) 3.854 10.358 ( -3.722 0.000 1.000) 3.854 ======================= Grid point 170 (65/70) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -1.988 0.000 -1.438) 2.453 1.263 ( -1.988 0.000 1.438) 2.453 1.315 ( -0.221 0.000 -0.794) 0.824 1.315 ( -0.221 0.000 0.794) 0.824 1.530 ( -2.968 0.000 -1.667) 3.404 1.530 ( -2.968 0.000 1.667) 3.404 1.583 ( -2.876 0.000 -1.581) 3.282 1.583 ( -2.876 0.000 1.581) 3.282 2.417 ( 0.036 0.000 -0.698) 0.699 2.417 ( 0.036 0.000 0.698) 0.699 2.502 ( -0.098 0.000 -0.003) 0.098 2.502 ( -0.098 0.000 0.003) 0.098 2.898 ( 2.049 0.000 -0.783) 2.194 2.898 ( 2.049 0.000 0.783) 2.194 3.090 ( 0.932 0.000 -0.124) 0.941 3.090 ( 0.932 0.000 0.124) 0.941 3.213 ( 0.935 0.000 -0.539) 1.079 3.213 ( 0.935 0.000 0.539) 1.079 3.348 ( -0.388 0.000 -0.388) 0.549 3.348 ( -0.388 0.000 0.388) 0.549 4.450 ( 0.359 0.000 -1.090) 1.148 4.450 ( 0.359 0.000 1.090) 1.148 4.497 ( 0.263 0.000 -1.096) 1.127 4.497 ( 0.263 0.000 1.096) 1.127 5.740 ( 0.891 0.000 -0.127) 0.900 5.740 ( 0.891 0.000 0.127) 0.900 5.749 ( 0.958 0.000 -0.226) 0.984 5.749 ( 0.958 0.000 0.226) 0.984 6.480 ( -1.783 0.000 -0.027) 1.783 6.480 ( -1.783 0.000 0.027) 1.783 6.493 ( -2.009 0.000 -0.018) 2.009 6.493 ( -2.009 0.000 0.018) 2.009 10.230 ( 0.584 0.000 -0.247) 0.634 10.230 ( 0.584 0.000 0.247) 0.634 10.299 ( -2.121 0.000 -0.563) 2.194 10.299 ( -2.121 0.000 0.563) 2.194 ======================= Grid point 180 (66/70) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 0.000 0.968 -7.188) 7.253 1.471 ( 0.000 0.968 7.188) 7.253 1.510 ( 0.000 -0.908 -6.644) 6.706 1.510 ( 0.000 -0.908 6.644) 6.706 1.975 ( 0.000 0.964 -2.609) 2.781 1.975 ( 0.000 0.964 2.609) 2.781 2.044 ( 0.000 -1.301 -2.923) 3.199 2.044 ( 0.000 -1.301 2.923) 3.199 2.487 ( 0.000 0.737 -0.759) 1.058 2.487 ( 0.000 0.737 0.760) 1.058 2.614 ( 0.000 -0.618 -1.253) 1.397 2.614 ( 0.000 -0.618 1.253) 1.397 2.749 ( 0.000 1.749 -1.484) 2.294 2.749 ( 0.000 1.749 1.484) 2.294 2.825 ( 0.000 -1.695 -2.167) 2.751 2.825 ( 0.000 -1.695 2.167) 2.751 2.947 ( 0.000 0.023 -1.554) 1.554 2.947 ( 0.000 0.023 1.554) 1.554 3.311 ( 0.000 0.116 -0.663) 0.673 3.311 ( 0.000 0.116 0.663) 0.673 4.404 ( 0.000 -0.269 -0.145) 0.306 4.404 ( 0.000 -0.269 0.145) 0.306 4.424 ( 0.000 0.263 -0.005) 0.263 4.424 ( 0.000 0.263 0.005) 0.263 5.615 ( 0.000 -0.056 -0.042) 0.070 5.615 ( 0.000 -0.056 0.042) 0.070 5.620 ( 0.000 0.062 -0.149) 0.162 5.620 ( 0.000 0.062 0.149) 0.162 6.736 ( 0.000 -0.147 -0.277) 0.313 6.736 ( 0.000 -0.147 0.277) 0.313 6.756 ( 0.000 0.152 -0.397) 0.425 6.756 ( 0.000 0.152 0.397) 0.425 10.259 ( 0.000 0.026 -0.581) 0.581 10.259 ( 0.000 0.026 0.581) 0.581 10.511 ( 0.000 -0.028 -0.430) 0.431 10.511 ( 0.000 -0.028 0.430) 0.431 ======================= Grid point 182 (67/70) ======================= q-point: ( 0.11 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( -3.937 0.679 -0.000) 3.995 1.452 ( -3.497 -1.552 0.000) 3.826 1.470 ( -2.186 1.637 0.000) 2.731 1.501 ( -1.794 -0.590 -0.000) 1.889 1.946 ( -3.694 1.061 -0.000) 3.844 1.948 ( -3.314 0.995 0.000) 3.461 1.987 ( -5.692 -1.280 -4.406) 7.311 1.987 ( -5.684 -1.278 4.406) 7.304 2.456 ( -2.179 0.307 0.000) 2.200 2.480 ( -3.262 -1.235 0.000) 3.488 2.546 ( -3.293 0.912 0.000) 3.417 2.551 ( -4.981 0.367 -0.000) 4.995 2.718 ( 0.730 1.804 0.000) 1.946 2.762 ( 0.760 -0.042 -0.000) 0.761 2.841 ( 3.788 -0.466 0.000) 3.817 2.865 ( 2.973 -1.213 0.000) 3.211 3.043 ( 6.669 0.024 -0.000) 6.669 3.050 ( 7.087 -0.359 0.000) 7.096 3.320 ( 0.811 0.218 0.000) 0.840 3.323 ( 0.998 0.045 0.000) 0.999 4.407 ( 0.510 0.062 0.000) 0.514 4.415 ( 0.794 -0.539 -0.000) 0.959 4.429 ( 0.807 0.531 0.000) 0.966 4.437 ( 1.080 -0.053 0.000) 1.081 5.629 ( 1.455 -0.008 -0.000) 1.455 5.630 ( 1.472 -0.060 0.000) 1.473 5.634 ( 1.442 0.067 0.000) 1.444 5.634 ( 1.461 0.010 0.000) 1.462 6.707 ( -2.851 -0.030 -0.000) 2.852 6.710 ( -2.793 -0.167 0.000) 2.798 6.726 ( -2.922 0.171 -0.000) 2.927 6.729 ( -2.861 0.031 0.000) 2.862 10.251 ( -0.713 0.025 0.001) 0.713 10.251 ( -0.708 0.018 -0.001) 0.708 10.489 ( -2.228 -0.019 0.000) 2.228 10.489 ( -2.223 -0.027 -0.000) 2.223 ======================= Grid point 184 (68/70) ======================= q-point: ( 0.22 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -4.080 -0.037 -0.000) 4.080 1.364 ( -4.796 -2.041 0.000) 5.213 1.426 ( -2.511 2.123 0.000) 3.288 1.449 ( -3.453 0.261 0.000) 3.463 1.815 ( -9.080 0.441 0.000) 9.091 1.829 ( -8.793 0.017 0.000) 8.793 1.837 ( -8.905 -0.143 0.000) 8.906 1.851 ( -8.486 -0.538 -0.000) 8.503 2.402 ( -2.212 -0.961 0.000) 2.412 2.405 ( -2.235 -1.035 -0.000) 2.463 2.513 ( 0.427 1.410 0.000) 1.474 2.532 ( 0.356 0.309 0.000) 0.471 2.757 ( 2.788 1.510 0.000) 3.171 2.792 ( 2.240 -0.260 -0.000) 2.255 2.937 ( 5.573 -0.324 0.000) 5.582 2.945 ( 5.018 -0.627 0.000) 5.058 3.146 ( 3.718 0.241 -0.000) 3.725 3.160 ( 4.012 -0.501 0.000) 4.043 3.335 ( 0.660 0.234 0.000) 0.700 3.341 ( 0.797 -0.122 0.000) 0.806 4.422 ( 1.005 0.317 0.000) 1.054 4.431 ( 0.855 -0.104 -0.000) 0.862 4.453 ( 1.448 0.116 -0.000) 1.452 4.461 ( 1.313 -0.291 0.000) 1.345 5.666 ( 2.259 0.017 -0.000) 2.259 5.666 ( 2.211 0.004 0.000) 2.211 5.671 ( 2.339 -0.002 0.000) 2.339 5.672 ( 2.288 -0.019 0.000) 2.288 6.633 ( -4.590 0.050 -0.000) 4.590 6.635 ( -4.702 -0.034 0.000) 4.703 6.651 ( -4.646 0.036 -0.000) 4.646 6.653 ( -4.759 -0.052 0.000) 4.760 10.235 ( -0.834 0.017 0.000) 0.834 10.235 ( -0.835 0.008 -0.000) 0.835 10.431 ( -3.620 -0.008 0.000) 3.620 10.431 ( -3.621 -0.019 -0.000) 3.621 ======================= Grid point 186 (69/70) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -1.452 -0.944 0.000) 1.732 1.287 ( -2.935 -1.205 0.000) 3.172 1.371 ( -4.501 1.229 0.000) 4.666 1.374 ( -2.876 1.113 0.000) 3.084 1.643 ( -7.936 0.529 0.000) 7.953 1.661 ( -7.770 -0.015 0.000) 7.770 1.666 ( -7.923 0.061 0.000) 7.923 1.686 ( -7.650 -0.586 -0.000) 7.672 2.387 ( 0.477 -0.516 0.000) 0.703 2.401 ( 1.281 -1.354 0.000) 1.864 2.527 ( 0.272 1.122 0.000) 1.154 2.529 ( -1.067 1.164 0.000) 1.579 2.819 ( 3.552 0.280 0.000) 3.563 2.842 ( 2.760 -0.896 -0.000) 2.902 3.037 ( 4.297 -0.108 0.000) 4.299 3.038 ( 4.126 -0.178 0.000) 4.130 3.191 ( 1.489 0.681 0.000) 1.637 3.208 ( 1.451 -0.214 0.000) 1.467 3.344 ( 0.182 0.083 0.000) 0.200 3.351 ( 0.163 -0.308 0.000) 0.348 4.442 ( 0.951 0.399 0.000) 1.031 4.446 ( 0.720 0.222 -0.000) 0.754 4.478 ( 1.052 -0.192 -0.000) 1.069 4.483 ( 0.835 -0.373 0.000) 0.915 5.709 ( 2.091 -0.004 -0.000) 2.091 5.709 ( 2.084 -0.012 0.000) 2.084 5.717 ( 2.213 0.011 0.000) 2.213 5.717 ( 2.209 0.003 0.000) 2.209 6.542 ( -4.540 0.030 0.000) 4.540 6.543 ( -4.420 -0.030 0.000) 4.420 6.559 ( -4.544 0.027 0.000) 4.544 6.560 ( -4.424 -0.029 0.000) 4.424 10.224 ( -0.175 0.010 0.000) 0.175 10.224 ( -0.178 0.003 -0.000) 0.178 10.358 ( -3.716 -0.003 0.000) 3.716 10.358 ( -3.720 -0.010 -0.000) 3.720 ======================= Grid point 188 (70/70) ======================= q-point: ( 0.44 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 0.010 0.448 0.000) 0.448 1.280 ( 0.406 -1.049 0.000) 1.125 1.293 ( -2.571 1.036 0.000) 2.772 1.319 ( -2.586 -0.697 0.000) 2.679 1.537 ( -2.503 0.862 0.000) 2.647 1.550 ( -3.485 1.021 0.000) 3.631 1.565 ( -2.211 -0.858 0.000) 2.372 1.579 ( -3.341 -0.781 -0.000) 3.431 2.414 ( 2.071 0.750 0.000) 2.203 2.434 ( 1.253 -0.276 0.000) 1.283 2.496 ( -1.476 0.599 0.000) 1.593 2.511 ( -1.762 -0.172 0.000) 1.771 2.880 ( 2.254 -0.535 0.000) 2.317 2.888 ( 1.475 -0.941 0.000) 1.750 3.086 ( 0.893 -0.163 0.000) 0.908 3.087 ( 0.876 -0.188 0.000) 0.896 3.223 ( 1.701 0.993 0.000) 1.969 3.232 ( 0.899 0.534 0.000) 1.045 3.340 ( -0.324 -0.184 0.000) 0.373 3.345 ( -0.691 -0.393 0.000) 0.795 4.455 ( 0.418 0.355 -0.000) 0.548 4.457 ( 0.277 0.313 0.000) 0.418 4.491 ( 0.345 -0.286 -0.000) 0.448 4.493 ( 0.196 -0.334 0.000) 0.387 5.740 ( 0.897 -0.014 -0.060) 0.899 5.740 ( 0.897 -0.014 0.060) 0.899 5.749 ( 0.954 0.015 -0.108) 0.960 5.749 ( 0.954 0.015 0.108) 0.960 6.477 ( -1.865 -0.079 0.000) 1.867 6.478 ( -1.970 -0.166 0.000) 1.977 6.495 ( -1.824 0.163 0.000) 1.831 6.496 ( -1.926 0.077 0.000) 1.928 10.230 ( 0.585 0.004 -0.123) 0.597 10.230 ( 0.585 0.005 0.123) 0.598 10.299 ( -2.121 -0.005 -0.282) 2.140 10.299 ( -2.121 -0.005 0.282) 2.140 =================== 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 3/11664 10.0 70.967 6.731 52.130 0.000 0.000 -0.000 3/11664 20.0 30.690 2.979 33.366 0.000 0.000 0.000 3/11664 30.0 17.481 1.747 21.719 0.000 0.000 0.000 3/11664 40.0 12.047 1.241 16.093 0.000 0.000 0.000 3/11664 50.0 9.226 0.975 12.886 0.000 0.000 0.000 3/11664 60.0 7.517 0.810 10.804 0.000 0.000 0.000 3/11664 70.0 6.370 0.698 9.334 0.000 0.000 0.000 3/11664 80.0 5.544 0.616 8.236 0.000 0.000 0.000 3/11664 90.0 4.919 0.553 7.380 0.000 0.000 0.000 3/11664 100.0 4.427 0.503 6.693 0.000 0.000 0.000 3/11664 110.0 4.029 0.462 6.128 0.000 0.000 0.000 3/11664 120.0 3.700 0.427 5.654 0.000 0.000 0.000 3/11664 130.0 3.423 0.398 5.251 0.000 0.000 0.000 3/11664 140.0 3.185 0.373 4.903 0.000 0.000 0.000 3/11664 150.0 2.979 0.351 4.599 0.000 0.000 0.000 3/11664 160.0 2.799 0.332 4.332 0.000 0.000 0.000 3/11664 170.0 2.640 0.315 4.095 0.000 0.000 0.000 3/11664 180.0 2.498 0.299 3.883 0.000 0.000 0.000 3/11664 190.0 2.372 0.285 3.692 0.000 0.000 0.000 3/11664 200.0 2.257 0.273 3.519 0.000 0.000 0.000 3/11664 210.0 2.153 0.261 3.363 0.000 0.000 0.000 3/11664 220.0 2.059 0.251 3.219 0.000 0.000 0.000 3/11664 230.0 1.973 0.241 3.088 0.000 0.000 0.000 3/11664 240.0 1.893 0.232 2.967 0.000 0.000 0.000 3/11664 250.0 1.820 0.224 2.856 0.000 0.000 0.000 3/11664 260.0 1.752 0.216 2.753 0.000 0.000 0.000 3/11664 270.0 1.690 0.209 2.657 0.000 0.000 0.000 3/11664 280.0 1.631 0.202 2.567 0.000 0.000 0.000 3/11664 290.0 1.577 0.196 2.484 0.000 0.000 0.000 3/11664 300.0 1.526 0.190 2.406 0.000 0.000 0.000 3/11664 310.0 1.478 0.185 2.332 0.000 0.000 0.000 3/11664 320.0 1.434 0.180 2.263 0.000 0.000 0.000 3/11664 330.0 1.392 0.175 2.199 0.000 0.000 0.000 3/11664 340.0 1.352 0.170 2.137 0.000 0.000 0.000 3/11664 350.0 1.314 0.166 2.080 0.000 0.000 0.000 3/11664 360.0 1.279 0.162 2.025 0.000 0.000 0.000 3/11664 370.0 1.246 0.158 1.973 0.000 0.000 0.000 3/11664 380.0 1.214 0.154 1.924 0.000 0.000 0.000 3/11664 390.0 1.184 0.150 1.877 0.000 0.000 0.000 3/11664 400.0 1.155 0.147 1.832 0.000 0.000 0.000 3/11664 410.0 1.127 0.144 1.790 0.000 0.000 0.000 3/11664 420.0 1.101 0.141 1.749 0.000 0.000 0.000 3/11664 430.0 1.076 0.138 1.711 0.000 0.000 0.000 3/11664 440.0 1.053 0.135 1.674 0.000 0.000 0.000 3/11664 450.0 1.030 0.132 1.638 0.000 0.000 0.000 3/11664 460.0 1.008 0.130 1.605 0.000 0.000 0.000 3/11664 470.0 0.987 0.127 1.572 0.000 0.000 0.000 3/11664 480.0 0.967 0.125 1.541 0.000 0.000 0.000 3/11664 490.0 0.948 0.122 1.511 0.000 0.000 0.000 3/11664 500.0 0.930 0.120 1.482 0.000 0.000 0.000 3/11664 510.0 0.912 0.118 1.455 0.000 0.000 0.000 3/11664 520.0 0.895 0.116 1.428 0.000 0.000 0.000 3/11664 530.0 0.878 0.114 1.402 0.000 0.000 0.000 3/11664 540.0 0.863 0.112 1.377 0.000 0.000 0.000 3/11664 550.0 0.847 0.110 1.354 0.000 0.000 0.000 3/11664 560.0 0.833 0.109 1.331 0.000 0.000 0.000 3/11664 570.0 0.818 0.107 1.308 0.000 0.000 0.000 3/11664 580.0 0.805 0.105 1.287 0.000 0.000 0.000 3/11664 590.0 0.791 0.104 1.266 0.000 0.000 0.000 3/11664 600.0 0.778 0.102 1.246 0.000 0.000 0.000 3/11664 610.0 0.766 0.100 1.226 0.000 0.000 0.000 3/11664 620.0 0.754 0.099 1.207 0.000 0.000 0.000 3/11664 630.0 0.742 0.098 1.189 0.000 0.000 0.000 3/11664 640.0 0.731 0.096 1.171 0.000 0.000 0.000 3/11664 650.0 0.720 0.095 1.154 0.000 0.000 0.000 3/11664 660.0 0.709 0.094 1.138 0.000 0.000 0.000 3/11664 670.0 0.699 0.092 1.121 0.000 0.000 0.000 3/11664 680.0 0.689 0.091 1.106 0.000 0.000 0.000 3/11664 690.0 0.679 0.090 1.090 0.000 0.000 0.000 3/11664 700.0 0.670 0.089 1.075 0.000 0.000 0.000 3/11664 710.0 0.661 0.088 1.061 0.000 0.000 0.000 3/11664 720.0 0.652 0.086 1.047 0.000 0.000 0.000 3/11664 730.0 0.643 0.085 1.033 0.000 0.000 0.000 3/11664 740.0 0.634 0.084 1.020 0.000 0.000 0.000 3/11664 750.0 0.626 0.083 1.007 0.000 0.000 0.000 3/11664 760.0 0.618 0.082 0.994 0.000 0.000 0.000 3/11664 770.0 0.610 0.081 0.982 0.000 0.000 0.000 3/11664 780.0 0.603 0.080 0.970 0.000 0.000 0.000 3/11664 790.0 0.595 0.079 0.958 0.000 0.000 0.000 3/11664 800.0 0.588 0.079 0.947 0.000 0.000 0.000 3/11664 810.0 0.581 0.078 0.936 0.000 0.000 0.000 3/11664 820.0 0.574 0.077 0.925 0.000 0.000 0.000 3/11664 830.0 0.567 0.076 0.914 0.000 0.000 0.000 3/11664 840.0 0.561 0.075 0.904 0.000 0.000 0.000 3/11664 850.0 0.554 0.074 0.893 0.000 0.000 0.000 3/11664 860.0 0.548 0.074 0.883 0.000 0.000 0.000 3/11664 870.0 0.542 0.073 0.874 0.000 0.000 0.000 3/11664 880.0 0.536 0.072 0.864 0.000 0.000 0.000 3/11664 890.0 0.530 0.071 0.855 0.000 0.000 0.000 3/11664 900.0 0.524 0.071 0.846 0.000 0.000 0.000 3/11664 910.0 0.519 0.070 0.837 0.000 0.000 0.000 3/11664 920.0 0.513 0.069 0.828 0.000 0.000 0.000 3/11664 930.0 0.508 0.068 0.820 0.000 0.000 0.000 3/11664 940.0 0.502 0.068 0.811 0.000 0.000 0.000 3/11664 950.0 0.497 0.067 0.803 0.000 0.000 0.000 3/11664 960.0 0.492 0.066 0.795 0.000 0.000 0.000 3/11664 970.0 0.487 0.066 0.787 0.000 0.000 0.000 3/11664 980.0 0.482 0.065 0.780 0.000 0.000 0.000 3/11664 990.0 0.478 0.065 0.772 0.000 0.000 0.000 3/11664 1000.0 0.473 0.064 0.765 0.000 0.000 0.000 3/11664 Thermal conductivity related properties were written into "kappa-m9312.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:23:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|