----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:26:49]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.760128990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.978545760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.557280470000000 Atomic positions (fractional): *1 Cl 0.47732494651345 0.75000000000000 0.60245811793114 35.453 2 Cl 0.52267505348655 0.25000000000000 0.39754188206886 35.453 3 Cl 0.97732494651345 0.75000000000000 0.89754188206886 35.453 4 Cl 0.02267505348655 0.25000000000000 0.10245811793114 35.453 *5 Cl 0.16407021973632 0.25000000000000 0.50815564225559 35.453 6 Cl 0.83592978026368 0.75000000000000 0.49184435774441 35.453 7 Cl 0.66407021973632 0.25000000000000 0.99184435774441 35.453 8 Cl 0.33592978026368 0.75000000000000 0.00815564225559 35.453 *9 Cl 0.29079272957307 0.25000000000000 0.78761619237055 35.453 10 Cl 0.70920727042693 0.75000000000000 0.21238380762945 35.453 11 Cl 0.79079272957307 0.25000000000000 0.71238380762945 35.453 12 Cl 0.20920727042693 0.75000000000000 0.28761619237054 35.453 *13 K 0.92892389652374 0.25000000000000 0.32341332095610 39.098 14 K 0.07107610347626 0.75000000000000 0.67658667904390 39.098 15 K 0.42892389652374 0.25000000000000 0.17658667904390 39.098 16 K 0.57107610347626 0.75000000000000 0.82341332095610 39.098 *17 Cd 0.32995208906475 0.75000000000000 0.44403955425667 112.411 18 Cd 0.67004791093525 0.25000000000000 0.55596044574333 112.411 19 Cd 0.82995208906475 0.75000000000000 0.05596044574333 112.411 20 Cd 0.17004791093525 0.25000000000000 0.94403955425667 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.760128990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.978545760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.557280470000000 Atomic positions (fractional): *1 Cl 0.47732494651345 0.75000000000000 0.60245811793114 35.453 > 1 2 Cl 0.52267505348655 0.25000000000000 0.39754188206886 35.453 > 2 3 Cl 0.97732494651345 0.75000000000000 0.89754188206886 35.453 > 3 4 Cl 0.02267505348655 0.25000000000000 0.10245811793114 35.453 > 4 *5 Cl 0.16407021973632 0.25000000000000 0.50815564225559 35.453 > 5 6 Cl 0.83592978026368 0.75000000000000 0.49184435774441 35.453 > 6 7 Cl 0.66407021973632 0.25000000000000 0.99184435774441 35.453 > 7 8 Cl 0.33592978026368 0.75000000000000 0.00815564225559 35.453 > 8 *9 Cl 0.29079272957307 0.25000000000000 0.78761619237055 35.453 > 9 10 Cl 0.70920727042693 0.75000000000000 0.21238380762945 35.453 > 10 11 Cl 0.79079272957307 0.25000000000000 0.71238380762945 35.453 > 11 12 Cl 0.20920727042693 0.75000000000000 0.28761619237054 35.453 > 12 *13 K 0.92892389652374 0.25000000000000 0.32341332095610 39.098 > 13 14 K 0.07107610347626 0.75000000000000 0.67658667904390 39.098 > 14 15 K 0.42892389652374 0.25000000000000 0.17658667904390 39.098 > 15 16 K 0.57107610347626 0.75000000000000 0.82341332095610 39.098 > 16 *17 Cd 0.32995208906475 0.75000000000000 0.44403955425667 112.411 > 17 18 Cd 0.67004791093525 0.25000000000000 0.55596044574333 112.411 > 18 19 Cd 0.82995208906475 0.75000000000000 0.05596044574333 112.411 > 19 20 Cd 0.17004791093525 0.25000000000000 0.94403955425667 112.411 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.520257980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.935637280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.557280470000000 Atomic positions (fractional): *1 Cl 0.23866247325673 0.25000000000000 0.60245811793114 35.453 > 1 2 Cl 0.73866247325673 0.25000000000000 0.60245811793114 35.453 > 1 3 Cl 0.23866247325673 0.58333333333333 0.60245811793114 35.453 > 1 4 Cl 0.73866247325673 0.58333333333333 0.60245811793114 35.453 > 1 5 Cl 0.23866247325673 0.91666666666667 0.60245811793114 35.453 > 1 6 Cl 0.73866247325673 0.91666666666667 0.60245811793114 35.453 > 1 7 Cl 0.26133752674327 0.08333333333333 0.39754188206886 35.453 > 2 8 Cl 0.76133752674327 0.08333333333333 0.39754188206886 35.453 > 2 9 Cl 0.26133752674327 0.41666666666667 0.39754188206886 35.453 > 2 10 Cl 0.76133752674327 0.41666666666667 0.39754188206886 35.453 > 2 11 Cl 0.26133752674327 0.75000000000000 0.39754188206886 35.453 > 2 12 Cl 0.76133752674327 0.75000000000000 0.39754188206886 35.453 > 2 13 Cl 0.48866247325673 0.25000000000000 0.89754188206886 35.453 > 3 14 Cl 0.98866247325673 0.25000000000000 0.89754188206886 35.453 > 3 15 Cl 0.48866247325673 0.58333333333333 0.89754188206886 35.453 > 3 16 Cl 0.98866247325673 0.58333333333333 0.89754188206886 35.453 > 3 17 Cl 0.48866247325673 0.91666666666667 0.89754188206886 35.453 > 3 18 Cl 0.98866247325673 0.91666666666667 0.89754188206886 35.453 > 3 19 Cl 0.01133752674327 0.08333333333333 0.10245811793114 35.453 > 4 20 Cl 0.51133752674327 0.08333333333333 0.10245811793114 35.453 > 4 21 Cl 0.01133752674327 0.41666666666667 0.10245811793114 35.453 > 4 22 Cl 0.51133752674327 0.41666666666667 0.10245811793114 35.453 > 4 23 Cl 0.01133752674327 0.75000000000000 0.10245811793114 35.453 > 4 24 Cl 0.51133752674327 0.75000000000000 0.10245811793114 35.453 > 4 *25 Cl 0.08203510986816 0.08333333333333 0.50815564225559 35.453 > 5 26 Cl 0.58203510986816 0.08333333333333 0.50815564225559 35.453 > 5 27 Cl 0.08203510986816 0.41666666666667 0.50815564225559 35.453 > 5 28 Cl 0.58203510986816 0.41666666666667 0.50815564225559 35.453 > 5 29 Cl 0.08203510986816 0.75000000000000 0.50815564225559 35.453 > 5 30 Cl 0.58203510986816 0.75000000000000 0.50815564225559 35.453 > 5 31 Cl 0.41796489013184 0.25000000000000 0.49184435774441 35.453 > 6 32 Cl 0.91796489013184 0.25000000000000 0.49184435774441 35.453 > 6 33 Cl 0.41796489013184 0.58333333333333 0.49184435774441 35.453 > 6 34 Cl 0.91796489013184 0.58333333333333 0.49184435774441 35.453 > 6 35 Cl 0.41796489013184 0.91666666666667 0.49184435774441 35.453 > 6 36 Cl 0.91796489013184 0.91666666666667 0.49184435774441 35.453 > 6 37 Cl 0.33203510986816 0.08333333333333 0.99184435774441 35.453 > 7 38 Cl 0.83203510986816 0.08333333333333 0.99184435774441 35.453 > 7 39 Cl 0.33203510986816 0.41666666666667 0.99184435774441 35.453 > 7 40 Cl 0.83203510986816 0.41666666666667 0.99184435774441 35.453 > 7 41 Cl 0.33203510986816 0.75000000000000 0.99184435774441 35.453 > 7 42 Cl 0.83203510986816 0.75000000000000 0.99184435774441 35.453 > 7 43 Cl 0.16796489013184 0.25000000000000 0.00815564225559 35.453 > 8 44 Cl 0.66796489013184 0.25000000000000 0.00815564225559 35.453 > 8 45 Cl 0.16796489013184 0.58333333333333 0.00815564225559 35.453 > 8 46 Cl 0.66796489013184 0.58333333333333 0.00815564225559 35.453 > 8 47 Cl 0.16796489013184 0.91666666666667 0.00815564225559 35.453 > 8 48 Cl 0.66796489013184 0.91666666666667 0.00815564225559 35.453 > 8 *49 Cl 0.14539636478654 0.08333333333333 0.78761619237055 35.453 > 9 50 Cl 0.64539636478654 0.08333333333333 0.78761619237055 35.453 > 9 51 Cl 0.14539636478654 0.41666666666667 0.78761619237055 35.453 > 9 52 Cl 0.64539636478654 0.41666666666667 0.78761619237055 35.453 > 9 53 Cl 0.14539636478654 0.75000000000000 0.78761619237055 35.453 > 9 54 Cl 0.64539636478654 0.75000000000000 0.78761619237055 35.453 > 9 55 Cl 0.35460363521346 0.25000000000000 0.21238380762945 35.453 > 10 56 Cl 0.85460363521346 0.25000000000000 0.21238380762945 35.453 > 10 57 Cl 0.35460363521346 0.58333333333333 0.21238380762945 35.453 > 10 58 Cl 0.85460363521346 0.58333333333333 0.21238380762945 35.453 > 10 59 Cl 0.35460363521346 0.91666666666667 0.21238380762945 35.453 > 10 60 Cl 0.85460363521346 0.91666666666667 0.21238380762945 35.453 > 10 61 Cl 0.39539636478654 0.08333333333333 0.71238380762945 35.453 > 11 62 Cl 0.89539636478654 0.08333333333333 0.71238380762945 35.453 > 11 63 Cl 0.39539636478654 0.41666666666667 0.71238380762945 35.453 > 11 64 Cl 0.89539636478654 0.41666666666667 0.71238380762945 35.453 > 11 65 Cl 0.39539636478654 0.75000000000000 0.71238380762945 35.453 > 11 66 Cl 0.89539636478654 0.75000000000000 0.71238380762945 35.453 > 11 67 Cl 0.10460363521346 0.25000000000000 0.28761619237054 35.453 > 12 68 Cl 0.60460363521346 0.25000000000000 0.28761619237054 35.453 > 12 69 Cl 0.10460363521346 0.58333333333333 0.28761619237054 35.453 > 12 70 Cl 0.60460363521346 0.58333333333333 0.28761619237054 35.453 > 12 71 Cl 0.10460363521346 0.91666666666667 0.28761619237054 35.453 > 12 72 Cl 0.60460363521346 0.91666666666667 0.28761619237054 35.453 > 12 *73 K 0.46446194826187 0.08333333333333 0.32341332095610 39.098 > 13 74 K 0.96446194826187 0.08333333333333 0.32341332095610 39.098 > 13 75 K 0.46446194826187 0.41666666666667 0.32341332095610 39.098 > 13 76 K 0.96446194826187 0.41666666666667 0.32341332095610 39.098 > 13 77 K 0.46446194826187 0.75000000000000 0.32341332095610 39.098 > 13 78 K 0.96446194826187 0.75000000000000 0.32341332095610 39.098 > 13 79 K 0.03553805173813 0.25000000000000 0.67658667904390 39.098 > 14 80 K 0.53553805173813 0.25000000000000 0.67658667904390 39.098 > 14 81 K 0.03553805173813 0.58333333333333 0.67658667904390 39.098 > 14 82 K 0.53553805173813 0.58333333333333 0.67658667904390 39.098 > 14 83 K 0.03553805173813 0.91666666666667 0.67658667904390 39.098 > 14 84 K 0.53553805173813 0.91666666666667 0.67658667904390 39.098 > 14 85 K 0.21446194826187 0.08333333333333 0.17658667904390 39.098 > 15 86 K 0.71446194826187 0.08333333333333 0.17658667904390 39.098 > 15 87 K 0.21446194826187 0.41666666666667 0.17658667904390 39.098 > 15 88 K 0.71446194826187 0.41666666666667 0.17658667904390 39.098 > 15 89 K 0.21446194826187 0.75000000000000 0.17658667904390 39.098 > 15 90 K 0.71446194826187 0.75000000000000 0.17658667904390 39.098 > 15 91 K 0.28553805173813 0.25000000000000 0.82341332095610 39.098 > 16 92 K 0.78553805173813 0.25000000000000 0.82341332095610 39.098 > 16 93 K 0.28553805173813 0.58333333333333 0.82341332095610 39.098 > 16 94 K 0.78553805173813 0.58333333333333 0.82341332095610 39.098 > 16 95 K 0.28553805173813 0.91666666666667 0.82341332095610 39.098 > 16 96 K 0.78553805173813 0.91666666666667 0.82341332095610 39.098 > 16 *97 Cd 0.16497604453237 0.25000000000000 0.44403955425667 112.411 > 17 98 Cd 0.66497604453237 0.25000000000000 0.44403955425667 112.411 > 17 99 Cd 0.16497604453237 0.58333333333333 0.44403955425667 112.411 > 17 100 Cd 0.66497604453237 0.58333333333333 0.44403955425667 112.411 > 17 101 Cd 0.16497604453237 0.91666666666667 0.44403955425667 112.411 > 17 102 Cd 0.66497604453237 0.91666666666667 0.44403955425667 112.411 > 17 103 Cd 0.33502395546763 0.08333333333333 0.55596044574333 112.411 > 18 104 Cd 0.83502395546763 0.08333333333333 0.55596044574333 112.411 > 18 105 Cd 0.33502395546763 0.41666666666667 0.55596044574333 112.411 > 18 106 Cd 0.83502395546763 0.41666666666667 0.55596044574333 112.411 > 18 107 Cd 0.33502395546763 0.75000000000000 0.55596044574333 112.411 > 18 108 Cd 0.83502395546763 0.75000000000000 0.55596044574333 112.411 > 18 109 Cd 0.41497604453237 0.25000000000000 0.05596044574333 112.411 > 19 110 Cd 0.91497604453237 0.25000000000000 0.05596044574333 112.411 > 19 111 Cd 0.41497604453237 0.58333333333333 0.05596044574333 112.411 > 19 112 Cd 0.91497604453237 0.58333333333333 0.05596044574333 112.411 > 19 113 Cd 0.41497604453237 0.91666666666667 0.05596044574333 112.411 > 19 114 Cd 0.91497604453237 0.91666666666667 0.05596044574333 112.411 > 19 115 Cd 0.08502395546763 0.08333333333333 0.94403955425667 112.411 > 20 116 Cd 0.58502395546763 0.08333333333333 0.94403955425667 112.411 > 20 117 Cd 0.08502395546763 0.41666666666667 0.94403955425667 112.411 > 20 118 Cd 0.58502395546763 0.41666666666667 0.94403955425667 112.411 > 20 119 Cd 0.08502395546763 0.75000000000000 0.94403955425667 112.411 > 20 120 Cd 0.58502395546763 0.75000000000000 0.94403955425667 112.411 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1643720 0.0000000 0.0000000 0.0000000 3.3377875 0.0000000 0.0000000 0.0000000 3.1384649 -------------------------- Born effective charges -------------------------- 1 Cl -1.2112696 0.0000000 -0.1583961 0.0000000 -1.3075555 0.0000000 -0.1402436 0.0000000 -1.1004752 2 Cl -1.2112696 0.0000000 -0.1583961 0.0000000 -1.3075555 0.0000000 -0.1402436 0.0000000 -1.1004752 3 Cl -1.2112696 0.0000000 0.1583961 0.0000000 -1.3075555 0.0000000 0.1402436 0.0000000 -1.1004752 4 Cl -1.2112696 0.0000000 0.1583961 0.0000000 -1.3075555 0.0000000 0.1402436 0.0000000 -1.1004752 5 Cl -1.1309439 0.0000000 0.2558660 0.0000000 -1.5782615 0.0000000 0.2032730 0.0000000 -0.9794932 6 Cl -1.1309439 0.0000000 0.2558660 0.0000000 -1.5782615 0.0000000 0.2032730 0.0000000 -0.9794932 7 Cl -1.1309439 0.0000000 -0.2558660 0.0000000 -1.5782615 0.0000000 -0.2032730 0.0000000 -0.9794932 8 Cl -1.1309439 0.0000000 -0.2558660 0.0000000 -1.5782615 0.0000000 -0.2032730 0.0000000 -0.9794932 9 Cl -1.0996700 0.0000000 0.1506999 0.0000000 -0.9461883 0.0000000 0.1672845 0.0000000 -1.3260749 10 Cl -1.0996700 0.0000000 0.1506999 0.0000000 -0.9461883 0.0000000 0.1672845 0.0000000 -1.3260749 11 Cl -1.0996700 0.0000000 -0.1506999 0.0000000 -0.9461883 0.0000000 -0.1672845 0.0000000 -1.3260749 12 Cl -1.0996700 0.0000000 -0.1506999 0.0000000 -0.9461883 0.0000000 -0.1672845 0.0000000 -1.3260749 13 K 1.3193517 0.0000000 -0.0584576 0.0000000 1.1241313 0.0000000 0.1033655 0.0000000 1.3677328 14 K 1.3193517 0.0000000 -0.0584576 0.0000000 1.1241313 0.0000000 0.1033655 0.0000000 1.3677328 15 K 1.3193517 0.0000000 0.0584576 0.0000000 1.1241313 0.0000000 -0.1033655 0.0000000 1.3677328 16 K 1.3193517 0.0000000 0.0584576 0.0000000 1.1241313 0.0000000 -0.1033655 0.0000000 1.3677328 17 Cd 2.1225318 0.0000000 0.2112501 0.0000000 2.7078741 0.0000000 0.2330732 0.0000000 2.0383104 18 Cd 2.1225318 0.0000000 0.2112501 0.0000000 2.7078741 0.0000000 0.2330732 0.0000000 2.0383104 19 Cd 2.1225318 0.0000000 -0.2112501 0.0000000 2.7078741 0.0000000 -0.2330732 0.0000000 2.0383104 20 Cd 2.1225318 0.0000000 -0.2112501 0.0000000 2.7078741 0.0000000 -0.2330732 0.0000000 2.0383104 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 0.346 Solver_block: 200 / 320 - Time: 0.336 Solver_block: 300 / 320 - Time: 0.333 Solver_block: 320 / 320 - Time: 0.120 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.162 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:27:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:27:02]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.760128990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.978545760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.557280470000000 Atomic positions (fractional): 1 Cl 0.47732494651345 0.75000000000000 0.60245811793114 35.453 2 Cl 0.52267505348655 0.25000000000000 0.39754188206886 35.453 3 Cl 0.97732494651345 0.75000000000000 0.89754188206886 35.453 4 Cl 0.02267505348655 0.25000000000000 0.10245811793114 35.453 5 Cl 0.16407021973632 0.25000000000000 0.50815564225559 35.453 6 Cl 0.83592978026368 0.75000000000000 0.49184435774441 35.453 7 Cl 0.66407021973632 0.25000000000000 0.99184435774441 35.453 8 Cl 0.33592978026368 0.75000000000000 0.00815564225559 35.453 9 Cl 0.29079272957307 0.25000000000000 0.78761619237055 35.453 10 Cl 0.70920727042693 0.75000000000000 0.21238380762945 35.453 11 Cl 0.79079272957307 0.25000000000000 0.71238380762945 35.453 12 Cl 0.20920727042693 0.75000000000000 0.28761619237054 35.453 13 K 0.92892389652374 0.25000000000000 0.32341332095610 39.098 14 K 0.07107610347626 0.75000000000000 0.67658667904390 39.098 15 K 0.42892389652374 0.25000000000000 0.17658667904390 39.098 16 K 0.57107610347626 0.75000000000000 0.82341332095610 39.098 17 Cd 0.32995208906475 0.75000000000000 0.44403955425667 112.411 18 Cd 0.67004791093525 0.25000000000000 0.55596044574333 112.411 19 Cd 0.82995208906475 0.75000000000000 0.05596044574333 112.411 20 Cd 0.17004791093525 0.25000000000000 0.94403955425667 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.520257980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.935637280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.557280470000000 Atomic positions (fractional): 1 Cl 0.23866247325673 0.25000000000000 0.60245811793114 35.453 > 1 2 Cl 0.73866247325673 0.25000000000000 0.60245811793114 35.453 > 1 3 Cl 0.23866247325673 0.58333333333333 0.60245811793114 35.453 > 1 4 Cl 0.73866247325673 0.58333333333333 0.60245811793114 35.453 > 1 5 Cl 0.23866247325673 0.91666666666667 0.60245811793114 35.453 > 1 6 Cl 0.73866247325673 0.91666666666667 0.60245811793114 35.453 > 1 7 Cl 0.26133752674327 0.08333333333333 0.39754188206886 35.453 > 7 8 Cl 0.76133752674327 0.08333333333333 0.39754188206886 35.453 > 7 9 Cl 0.26133752674327 0.41666666666667 0.39754188206886 35.453 > 7 10 Cl 0.76133752674327 0.41666666666667 0.39754188206886 35.453 > 7 11 Cl 0.26133752674327 0.75000000000000 0.39754188206886 35.453 > 7 12 Cl 0.76133752674327 0.75000000000000 0.39754188206886 35.453 > 7 13 Cl 0.48866247325673 0.25000000000000 0.89754188206886 35.453 > 13 14 Cl 0.98866247325673 0.25000000000000 0.89754188206886 35.453 > 13 15 Cl 0.48866247325673 0.58333333333333 0.89754188206886 35.453 > 13 16 Cl 0.98866247325673 0.58333333333333 0.89754188206886 35.453 > 13 17 Cl 0.48866247325673 0.91666666666667 0.89754188206886 35.453 > 13 18 Cl 0.98866247325673 0.91666666666667 0.89754188206886 35.453 > 13 19 Cl 0.01133752674327 0.08333333333333 0.10245811793114 35.453 > 19 20 Cl 0.51133752674327 0.08333333333333 0.10245811793114 35.453 > 19 21 Cl 0.01133752674327 0.41666666666667 0.10245811793114 35.453 > 19 22 Cl 0.51133752674327 0.41666666666667 0.10245811793114 35.453 > 19 23 Cl 0.01133752674327 0.75000000000000 0.10245811793114 35.453 > 19 24 Cl 0.51133752674327 0.75000000000000 0.10245811793114 35.453 > 19 25 Cl 0.08203510986816 0.08333333333333 0.50815564225559 35.453 > 25 26 Cl 0.58203510986816 0.08333333333333 0.50815564225559 35.453 > 25 27 Cl 0.08203510986816 0.41666666666667 0.50815564225559 35.453 > 25 28 Cl 0.58203510986816 0.41666666666667 0.50815564225559 35.453 > 25 29 Cl 0.08203510986816 0.75000000000000 0.50815564225559 35.453 > 25 30 Cl 0.58203510986816 0.75000000000000 0.50815564225559 35.453 > 25 31 Cl 0.41796489013184 0.25000000000000 0.49184435774441 35.453 > 31 32 Cl 0.91796489013184 0.25000000000000 0.49184435774441 35.453 > 31 33 Cl 0.41796489013184 0.58333333333333 0.49184435774441 35.453 > 31 34 Cl 0.91796489013184 0.58333333333333 0.49184435774441 35.453 > 31 35 Cl 0.41796489013184 0.91666666666667 0.49184435774441 35.453 > 31 36 Cl 0.91796489013184 0.91666666666667 0.49184435774441 35.453 > 31 37 Cl 0.33203510986816 0.08333333333333 0.99184435774441 35.453 > 37 38 Cl 0.83203510986816 0.08333333333333 0.99184435774441 35.453 > 37 39 Cl 0.33203510986816 0.41666666666667 0.99184435774441 35.453 > 37 40 Cl 0.83203510986816 0.41666666666667 0.99184435774441 35.453 > 37 41 Cl 0.33203510986816 0.75000000000000 0.99184435774441 35.453 > 37 42 Cl 0.83203510986816 0.75000000000000 0.99184435774441 35.453 > 37 43 Cl 0.16796489013184 0.25000000000000 0.00815564225559 35.453 > 43 44 Cl 0.66796489013184 0.25000000000000 0.00815564225559 35.453 > 43 45 Cl 0.16796489013184 0.58333333333333 0.00815564225559 35.453 > 43 46 Cl 0.66796489013184 0.58333333333333 0.00815564225559 35.453 > 43 47 Cl 0.16796489013184 0.91666666666667 0.00815564225559 35.453 > 43 48 Cl 0.66796489013184 0.91666666666667 0.00815564225559 35.453 > 43 49 Cl 0.14539636478654 0.08333333333333 0.78761619237055 35.453 > 49 50 Cl 0.64539636478654 0.08333333333333 0.78761619237055 35.453 > 49 51 Cl 0.14539636478654 0.41666666666667 0.78761619237055 35.453 > 49 52 Cl 0.64539636478654 0.41666666666667 0.78761619237055 35.453 > 49 53 Cl 0.14539636478654 0.75000000000000 0.78761619237055 35.453 > 49 54 Cl 0.64539636478654 0.75000000000000 0.78761619237055 35.453 > 49 55 Cl 0.35460363521346 0.25000000000000 0.21238380762945 35.453 > 55 56 Cl 0.85460363521346 0.25000000000000 0.21238380762945 35.453 > 55 57 Cl 0.35460363521346 0.58333333333333 0.21238380762945 35.453 > 55 58 Cl 0.85460363521346 0.58333333333333 0.21238380762945 35.453 > 55 59 Cl 0.35460363521346 0.91666666666667 0.21238380762945 35.453 > 55 60 Cl 0.85460363521346 0.91666666666667 0.21238380762945 35.453 > 55 61 Cl 0.39539636478654 0.08333333333333 0.71238380762945 35.453 > 61 62 Cl 0.89539636478654 0.08333333333333 0.71238380762945 35.453 > 61 63 Cl 0.39539636478654 0.41666666666667 0.71238380762945 35.453 > 61 64 Cl 0.89539636478654 0.41666666666667 0.71238380762945 35.453 > 61 65 Cl 0.39539636478654 0.75000000000000 0.71238380762945 35.453 > 61 66 Cl 0.89539636478654 0.75000000000000 0.71238380762945 35.453 > 61 67 Cl 0.10460363521346 0.25000000000000 0.28761619237054 35.453 > 67 68 Cl 0.60460363521346 0.25000000000000 0.28761619237054 35.453 > 67 69 Cl 0.10460363521346 0.58333333333333 0.28761619237054 35.453 > 67 70 Cl 0.60460363521346 0.58333333333333 0.28761619237054 35.453 > 67 71 Cl 0.10460363521346 0.91666666666667 0.28761619237054 35.453 > 67 72 Cl 0.60460363521346 0.91666666666667 0.28761619237054 35.453 > 67 73 K 0.46446194826187 0.08333333333333 0.32341332095610 39.098 > 73 74 K 0.96446194826187 0.08333333333333 0.32341332095610 39.098 > 73 75 K 0.46446194826187 0.41666666666667 0.32341332095610 39.098 > 73 76 K 0.96446194826187 0.41666666666667 0.32341332095610 39.098 > 73 77 K 0.46446194826187 0.75000000000000 0.32341332095610 39.098 > 73 78 K 0.96446194826187 0.75000000000000 0.32341332095610 39.098 > 73 79 K 0.03553805173813 0.25000000000000 0.67658667904390 39.098 > 79 80 K 0.53553805173813 0.25000000000000 0.67658667904390 39.098 > 79 81 K 0.03553805173813 0.58333333333333 0.67658667904390 39.098 > 79 82 K 0.53553805173813 0.58333333333333 0.67658667904390 39.098 > 79 83 K 0.03553805173813 0.91666666666667 0.67658667904390 39.098 > 79 84 K 0.53553805173813 0.91666666666667 0.67658667904390 39.098 > 79 85 K 0.21446194826187 0.08333333333333 0.17658667904390 39.098 > 85 86 K 0.71446194826187 0.08333333333333 0.17658667904390 39.098 > 85 87 K 0.21446194826187 0.41666666666667 0.17658667904390 39.098 > 85 88 K 0.71446194826187 0.41666666666667 0.17658667904390 39.098 > 85 89 K 0.21446194826187 0.75000000000000 0.17658667904390 39.098 > 85 90 K 0.71446194826187 0.75000000000000 0.17658667904390 39.098 > 85 91 K 0.28553805173813 0.25000000000000 0.82341332095610 39.098 > 91 92 K 0.78553805173813 0.25000000000000 0.82341332095610 39.098 > 91 93 K 0.28553805173813 0.58333333333333 0.82341332095610 39.098 > 91 94 K 0.78553805173813 0.58333333333333 0.82341332095610 39.098 > 91 95 K 0.28553805173813 0.91666666666667 0.82341332095610 39.098 > 91 96 K 0.78553805173813 0.91666666666667 0.82341332095610 39.098 > 91 97 Cd 0.16497604453237 0.25000000000000 0.44403955425667 112.411 > 97 98 Cd 0.66497604453237 0.25000000000000 0.44403955425667 112.411 > 97 99 Cd 0.16497604453237 0.58333333333333 0.44403955425667 112.411 > 97 100 Cd 0.66497604453237 0.58333333333333 0.44403955425667 112.411 > 97 101 Cd 0.16497604453237 0.91666666666667 0.44403955425667 112.411 > 97 102 Cd 0.66497604453237 0.91666666666667 0.44403955425667 112.411 > 97 103 Cd 0.33502395546763 0.08333333333333 0.55596044574333 112.411 > 103 104 Cd 0.83502395546763 0.08333333333333 0.55596044574333 112.411 > 103 105 Cd 0.33502395546763 0.41666666666667 0.55596044574333 112.411 > 103 106 Cd 0.83502395546763 0.41666666666667 0.55596044574333 112.411 > 103 107 Cd 0.33502395546763 0.75000000000000 0.55596044574333 112.411 > 103 108 Cd 0.83502395546763 0.75000000000000 0.55596044574333 112.411 > 103 109 Cd 0.41497604453237 0.25000000000000 0.05596044574333 112.411 > 109 110 Cd 0.91497604453237 0.25000000000000 0.05596044574333 112.411 > 109 111 Cd 0.41497604453237 0.58333333333333 0.05596044574333 112.411 > 109 112 Cd 0.91497604453237 0.58333333333333 0.05596044574333 112.411 > 109 113 Cd 0.41497604453237 0.91666666666667 0.05596044574333 112.411 > 109 114 Cd 0.91497604453237 0.91666666666667 0.05596044574333 112.411 > 109 115 Cd 0.08502395546763 0.08333333333333 0.94403955425667 112.411 > 115 116 Cd 0.58502395546763 0.08333333333333 0.94403955425667 112.411 > 115 117 Cd 0.08502395546763 0.41666666666667 0.94403955425667 112.411 > 115 118 Cd 0.58502395546763 0.41666666666667 0.94403955425667 112.411 > 115 119 Cd 0.08502395546763 0.75000000000000 0.94403955425667 112.411 > 115 120 Cd 0.58502395546763 0.75000000000000 0.94403955425667 112.411 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1643720 0.0000000 0.0000000 0.0000000 3.3377875 0.0000000 0.0000000 0.0000000 3.1384649 -------------------------- Born effective charges -------------------------- 1 Cl -1.2112696 0.0000000 -0.1583961 0.0000000 -1.3075555 0.0000000 -0.1402436 0.0000000 -1.1004752 2 Cl -1.2112696 0.0000000 -0.1583961 0.0000000 -1.3075555 0.0000000 -0.1402436 0.0000000 -1.1004752 3 Cl -1.2112696 0.0000000 0.1583961 0.0000000 -1.3075555 0.0000000 0.1402436 0.0000000 -1.1004752 4 Cl -1.2112696 0.0000000 0.1583961 0.0000000 -1.3075555 0.0000000 0.1402436 0.0000000 -1.1004752 5 Cl -1.1309439 0.0000000 0.2558660 0.0000000 -1.5782615 0.0000000 0.2032730 0.0000000 -0.9794932 6 Cl -1.1309439 0.0000000 0.2558660 0.0000000 -1.5782615 0.0000000 0.2032730 0.0000000 -0.9794932 7 Cl -1.1309439 0.0000000 -0.2558660 0.0000000 -1.5782615 0.0000000 -0.2032730 0.0000000 -0.9794932 8 Cl -1.1309439 0.0000000 -0.2558660 0.0000000 -1.5782615 0.0000000 -0.2032730 0.0000000 -0.9794932 9 Cl -1.0996700 0.0000000 0.1506999 0.0000000 -0.9461883 0.0000000 0.1672845 0.0000000 -1.3260749 10 Cl -1.0996700 0.0000000 0.1506999 0.0000000 -0.9461883 0.0000000 0.1672845 0.0000000 -1.3260749 11 Cl -1.0996700 0.0000000 -0.1506999 0.0000000 -0.9461883 0.0000000 -0.1672845 0.0000000 -1.3260749 12 Cl -1.0996700 0.0000000 -0.1506999 0.0000000 -0.9461883 0.0000000 -0.1672845 0.0000000 -1.3260749 13 K 1.3193517 0.0000000 -0.0584576 0.0000000 1.1241313 0.0000000 0.1033655 0.0000000 1.3677328 14 K 1.3193517 0.0000000 -0.0584576 0.0000000 1.1241313 0.0000000 0.1033655 0.0000000 1.3677328 15 K 1.3193517 0.0000000 0.0584576 0.0000000 1.1241313 0.0000000 -0.1033655 0.0000000 1.3677328 16 K 1.3193517 0.0000000 0.0584576 0.0000000 1.1241313 0.0000000 -0.1033655 0.0000000 1.3677328 17 Cd 2.1225318 0.0000000 0.2112501 0.0000000 2.7078741 0.0000000 0.2330732 0.0000000 2.0383104 18 Cd 2.1225318 0.0000000 0.2112501 0.0000000 2.7078741 0.0000000 0.2330732 0.0000000 2.0383104 19 Cd 2.1225318 0.0000000 -0.2112501 0.0000000 2.7078741 0.0000000 -0.2330732 0.0000000 2.0383104 20 Cd 2.1225318 0.0000000 -0.2112501 0.0000000 2.7078741 0.0000000 -0.2330732 0.0000000 2.0383104 ---------------------------------------------------------------------------- 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[ 25, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 05:27:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:27:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.760128990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.978545760000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.557280470000000 Atomic positions (fractional): 1 Cl 0.47732494651345 0.75000000000000 0.60245811793114 35.453 2 Cl 0.52267505348655 0.25000000000000 0.39754188206886 35.453 3 Cl 0.97732494651345 0.75000000000000 0.89754188206886 35.453 4 Cl 0.02267505348655 0.25000000000000 0.10245811793114 35.453 5 Cl 0.16407021973632 0.25000000000000 0.50815564225559 35.453 6 Cl 0.83592978026368 0.75000000000000 0.49184435774441 35.453 7 Cl 0.66407021973632 0.25000000000000 0.99184435774441 35.453 8 Cl 0.33592978026368 0.75000000000000 0.00815564225559 35.453 9 Cl 0.29079272957307 0.25000000000000 0.78761619237055 35.453 10 Cl 0.70920727042693 0.75000000000000 0.21238380762945 35.453 11 Cl 0.79079272957307 0.25000000000000 0.71238380762945 35.453 12 Cl 0.20920727042693 0.75000000000000 0.28761619237054 35.453 13 K 0.92892389652374 0.25000000000000 0.32341332095610 39.098 14 K 0.07107610347626 0.75000000000000 0.67658667904390 39.098 15 K 0.42892389652374 0.25000000000000 0.17658667904390 39.098 16 K 0.57107610347626 0.75000000000000 0.82341332095610 39.098 17 Cd 0.32995208906475 0.75000000000000 0.44403955425667 112.411 18 Cd 0.67004791093525 0.25000000000000 0.55596044574333 112.411 19 Cd 0.82995208906475 0.75000000000000 0.05596044574333 112.411 20 Cd 0.17004791093525 0.25000000000000 0.94403955425667 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.520257980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.935637280000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.557280470000000 Atomic positions (fractional): 1 Cl 0.23866247325673 0.25000000000000 0.60245811793114 35.453 > 1 2 Cl 0.73866247325673 0.25000000000000 0.60245811793114 35.453 > 1 3 Cl 0.23866247325673 0.58333333333333 0.60245811793114 35.453 > 1 4 Cl 0.73866247325673 0.58333333333333 0.60245811793114 35.453 > 1 5 Cl 0.23866247325673 0.91666666666667 0.60245811793114 35.453 > 1 6 Cl 0.73866247325673 0.91666666666667 0.60245811793114 35.453 > 1 7 Cl 0.26133752674327 0.08333333333333 0.39754188206886 35.453 > 7 8 Cl 0.76133752674327 0.08333333333333 0.39754188206886 35.453 > 7 9 Cl 0.26133752674327 0.41666666666667 0.39754188206886 35.453 > 7 10 Cl 0.76133752674327 0.41666666666667 0.39754188206886 35.453 > 7 11 Cl 0.26133752674327 0.75000000000000 0.39754188206886 35.453 > 7 12 Cl 0.76133752674327 0.75000000000000 0.39754188206886 35.453 > 7 13 Cl 0.48866247325673 0.25000000000000 0.89754188206886 35.453 > 13 14 Cl 0.98866247325673 0.25000000000000 0.89754188206886 35.453 > 13 15 Cl 0.48866247325673 0.58333333333333 0.89754188206886 35.453 > 13 16 Cl 0.98866247325673 0.58333333333333 0.89754188206886 35.453 > 13 17 Cl 0.48866247325673 0.91666666666667 0.89754188206886 35.453 > 13 18 Cl 0.98866247325673 0.91666666666667 0.89754188206886 35.453 > 13 19 Cl 0.01133752674327 0.08333333333333 0.10245811793114 35.453 > 19 20 Cl 0.51133752674327 0.08333333333333 0.10245811793114 35.453 > 19 21 Cl 0.01133752674327 0.41666666666667 0.10245811793114 35.453 > 19 22 Cl 0.51133752674327 0.41666666666667 0.10245811793114 35.453 > 19 23 Cl 0.01133752674327 0.75000000000000 0.10245811793114 35.453 > 19 24 Cl 0.51133752674327 0.75000000000000 0.10245811793114 35.453 > 19 25 Cl 0.08203510986816 0.08333333333333 0.50815564225559 35.453 > 25 26 Cl 0.58203510986816 0.08333333333333 0.50815564225559 35.453 > 25 27 Cl 0.08203510986816 0.41666666666667 0.50815564225559 35.453 > 25 28 Cl 0.58203510986816 0.41666666666667 0.50815564225559 35.453 > 25 29 Cl 0.08203510986816 0.75000000000000 0.50815564225559 35.453 > 25 30 Cl 0.58203510986816 0.75000000000000 0.50815564225559 35.453 > 25 31 Cl 0.41796489013184 0.25000000000000 0.49184435774441 35.453 > 31 32 Cl 0.91796489013184 0.25000000000000 0.49184435774441 35.453 > 31 33 Cl 0.41796489013184 0.58333333333333 0.49184435774441 35.453 > 31 34 Cl 0.91796489013184 0.58333333333333 0.49184435774441 35.453 > 31 35 Cl 0.41796489013184 0.91666666666667 0.49184435774441 35.453 > 31 36 Cl 0.91796489013184 0.91666666666667 0.49184435774441 35.453 > 31 37 Cl 0.33203510986816 0.08333333333333 0.99184435774441 35.453 > 37 38 Cl 0.83203510986816 0.08333333333333 0.99184435774441 35.453 > 37 39 Cl 0.33203510986816 0.41666666666667 0.99184435774441 35.453 > 37 40 Cl 0.83203510986816 0.41666666666667 0.99184435774441 35.453 > 37 41 Cl 0.33203510986816 0.75000000000000 0.99184435774441 35.453 > 37 42 Cl 0.83203510986816 0.75000000000000 0.99184435774441 35.453 > 37 43 Cl 0.16796489013184 0.25000000000000 0.00815564225559 35.453 > 43 44 Cl 0.66796489013184 0.25000000000000 0.00815564225559 35.453 > 43 45 Cl 0.16796489013184 0.58333333333333 0.00815564225559 35.453 > 43 46 Cl 0.66796489013184 0.58333333333333 0.00815564225559 35.453 > 43 47 Cl 0.16796489013184 0.91666666666667 0.00815564225559 35.453 > 43 48 Cl 0.66796489013184 0.91666666666667 0.00815564225559 35.453 > 43 49 Cl 0.14539636478654 0.08333333333333 0.78761619237055 35.453 > 49 50 Cl 0.64539636478654 0.08333333333333 0.78761619237055 35.453 > 49 51 Cl 0.14539636478654 0.41666666666667 0.78761619237055 35.453 > 49 52 Cl 0.64539636478654 0.41666666666667 0.78761619237055 35.453 > 49 53 Cl 0.14539636478654 0.75000000000000 0.78761619237055 35.453 > 49 54 Cl 0.64539636478654 0.75000000000000 0.78761619237055 35.453 > 49 55 Cl 0.35460363521346 0.25000000000000 0.21238380762945 35.453 > 55 56 Cl 0.85460363521346 0.25000000000000 0.21238380762945 35.453 > 55 57 Cl 0.35460363521346 0.58333333333333 0.21238380762945 35.453 > 55 58 Cl 0.85460363521346 0.58333333333333 0.21238380762945 35.453 > 55 59 Cl 0.35460363521346 0.91666666666667 0.21238380762945 35.453 > 55 60 Cl 0.85460363521346 0.91666666666667 0.21238380762945 35.453 > 55 61 Cl 0.39539636478654 0.08333333333333 0.71238380762945 35.453 > 61 62 Cl 0.89539636478654 0.08333333333333 0.71238380762945 35.453 > 61 63 Cl 0.39539636478654 0.41666666666667 0.71238380762945 35.453 > 61 64 Cl 0.89539636478654 0.41666666666667 0.71238380762945 35.453 > 61 65 Cl 0.39539636478654 0.75000000000000 0.71238380762945 35.453 > 61 66 Cl 0.89539636478654 0.75000000000000 0.71238380762945 35.453 > 61 67 Cl 0.10460363521346 0.25000000000000 0.28761619237054 35.453 > 67 68 Cl 0.60460363521346 0.25000000000000 0.28761619237054 35.453 > 67 69 Cl 0.10460363521346 0.58333333333333 0.28761619237054 35.453 > 67 70 Cl 0.60460363521346 0.58333333333333 0.28761619237054 35.453 > 67 71 Cl 0.10460363521346 0.91666666666667 0.28761619237054 35.453 > 67 72 Cl 0.60460363521346 0.91666666666667 0.28761619237054 35.453 > 67 73 K 0.46446194826187 0.08333333333333 0.32341332095610 39.098 > 73 74 K 0.96446194826187 0.08333333333333 0.32341332095610 39.098 > 73 75 K 0.46446194826187 0.41666666666667 0.32341332095610 39.098 > 73 76 K 0.96446194826187 0.41666666666667 0.32341332095610 39.098 > 73 77 K 0.46446194826187 0.75000000000000 0.32341332095610 39.098 > 73 78 K 0.96446194826187 0.75000000000000 0.32341332095610 39.098 > 73 79 K 0.03553805173813 0.25000000000000 0.67658667904390 39.098 > 79 80 K 0.53553805173813 0.25000000000000 0.67658667904390 39.098 > 79 81 K 0.03553805173813 0.58333333333333 0.67658667904390 39.098 > 79 82 K 0.53553805173813 0.58333333333333 0.67658667904390 39.098 > 79 83 K 0.03553805173813 0.91666666666667 0.67658667904390 39.098 > 79 84 K 0.53553805173813 0.91666666666667 0.67658667904390 39.098 > 79 85 K 0.21446194826187 0.08333333333333 0.17658667904390 39.098 > 85 86 K 0.71446194826187 0.08333333333333 0.17658667904390 39.098 > 85 87 K 0.21446194826187 0.41666666666667 0.17658667904390 39.098 > 85 88 K 0.71446194826187 0.41666666666667 0.17658667904390 39.098 > 85 89 K 0.21446194826187 0.75000000000000 0.17658667904390 39.098 > 85 90 K 0.71446194826187 0.75000000000000 0.17658667904390 39.098 > 85 91 K 0.28553805173813 0.25000000000000 0.82341332095610 39.098 > 91 92 K 0.78553805173813 0.25000000000000 0.82341332095610 39.098 > 91 93 K 0.28553805173813 0.58333333333333 0.82341332095610 39.098 > 91 94 K 0.78553805173813 0.58333333333333 0.82341332095610 39.098 > 91 95 K 0.28553805173813 0.91666666666667 0.82341332095610 39.098 > 91 96 K 0.78553805173813 0.91666666666667 0.82341332095610 39.098 > 91 97 Cd 0.16497604453237 0.25000000000000 0.44403955425667 112.411 > 97 98 Cd 0.66497604453237 0.25000000000000 0.44403955425667 112.411 > 97 99 Cd 0.16497604453237 0.58333333333333 0.44403955425667 112.411 > 97 100 Cd 0.66497604453237 0.58333333333333 0.44403955425667 112.411 > 97 101 Cd 0.16497604453237 0.91666666666667 0.44403955425667 112.411 > 97 102 Cd 0.66497604453237 0.91666666666667 0.44403955425667 112.411 > 97 103 Cd 0.33502395546763 0.08333333333333 0.55596044574333 112.411 > 103 104 Cd 0.83502395546763 0.08333333333333 0.55596044574333 112.411 > 103 105 Cd 0.33502395546763 0.41666666666667 0.55596044574333 112.411 > 103 106 Cd 0.83502395546763 0.41666666666667 0.55596044574333 112.411 > 103 107 Cd 0.33502395546763 0.75000000000000 0.55596044574333 112.411 > 103 108 Cd 0.83502395546763 0.75000000000000 0.55596044574333 112.411 > 103 109 Cd 0.41497604453237 0.25000000000000 0.05596044574333 112.411 > 109 110 Cd 0.91497604453237 0.25000000000000 0.05596044574333 112.411 > 109 111 Cd 0.41497604453237 0.58333333333333 0.05596044574333 112.411 > 109 112 Cd 0.91497604453237 0.58333333333333 0.05596044574333 112.411 > 109 113 Cd 0.41497604453237 0.91666666666667 0.05596044574333 112.411 > 109 114 Cd 0.91497604453237 0.91666666666667 0.05596044574333 112.411 > 109 115 Cd 0.08502395546763 0.08333333333333 0.94403955425667 112.411 > 115 116 Cd 0.58502395546763 0.08333333333333 0.94403955425667 112.411 > 115 117 Cd 0.08502395546763 0.41666666666667 0.94403955425667 112.411 > 115 118 Cd 0.58502395546763 0.41666666666667 0.94403955425667 112.411 > 115 119 Cd 0.08502395546763 0.75000000000000 0.94403955425667 112.411 > 115 120 Cd 0.58502395546763 0.75000000000000 0.94403955425667 112.411 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1643720 0.0000000 0.0000000 0.0000000 3.3377875 0.0000000 0.0000000 0.0000000 3.1384649 -------------------------- Born effective charges -------------------------- 1 Cl -1.2112696 0.0000000 -0.1583961 0.0000000 -1.3075555 0.0000000 -0.1402436 0.0000000 -1.1004752 2 Cl -1.2112696 0.0000000 -0.1583961 0.0000000 -1.3075555 0.0000000 -0.1402436 0.0000000 -1.1004752 3 Cl -1.2112696 0.0000000 0.1583961 0.0000000 -1.3075555 0.0000000 0.1402436 0.0000000 -1.1004752 4 Cl -1.2112696 0.0000000 0.1583961 0.0000000 -1.3075555 0.0000000 0.1402436 0.0000000 -1.1004752 5 Cl -1.1309439 0.0000000 0.2558660 0.0000000 -1.5782615 0.0000000 0.2032730 0.0000000 -0.9794932 6 Cl -1.1309439 0.0000000 0.2558660 0.0000000 -1.5782615 0.0000000 0.2032730 0.0000000 -0.9794932 7 Cl -1.1309439 0.0000000 -0.2558660 0.0000000 -1.5782615 0.0000000 -0.2032730 0.0000000 -0.9794932 8 Cl -1.1309439 0.0000000 -0.2558660 0.0000000 -1.5782615 0.0000000 -0.2032730 0.0000000 -0.9794932 9 Cl -1.0996700 0.0000000 0.1506999 0.0000000 -0.9461883 0.0000000 0.1672845 0.0000000 -1.3260749 10 Cl -1.0996700 0.0000000 0.1506999 0.0000000 -0.9461883 0.0000000 0.1672845 0.0000000 -1.3260749 11 Cl -1.0996700 0.0000000 -0.1506999 0.0000000 -0.9461883 0.0000000 -0.1672845 0.0000000 -1.3260749 12 Cl -1.0996700 0.0000000 -0.1506999 0.0000000 -0.9461883 0.0000000 -0.1672845 0.0000000 -1.3260749 13 K 1.3193517 0.0000000 -0.0584576 0.0000000 1.1241313 0.0000000 0.1033655 0.0000000 1.3677328 14 K 1.3193517 0.0000000 -0.0584576 0.0000000 1.1241313 0.0000000 0.1033655 0.0000000 1.3677328 15 K 1.3193517 0.0000000 0.0584576 0.0000000 1.1241313 0.0000000 -0.1033655 0.0000000 1.3677328 16 K 1.3193517 0.0000000 0.0584576 0.0000000 1.1241313 0.0000000 -0.1033655 0.0000000 1.3677328 17 Cd 2.1225318 0.0000000 0.2112501 0.0000000 2.7078741 0.0000000 0.2330732 0.0000000 2.0383104 18 Cd 2.1225318 0.0000000 0.2112501 0.0000000 2.7078741 0.0000000 0.2330732 0.0000000 2.0383104 19 Cd 2.1225318 0.0000000 -0.2112501 0.0000000 2.7078741 0.0000000 -0.2330732 0.0000000 2.0383104 20 Cd 2.1225318 0.0000000 -0.2112501 0.0000000 2.7078741 0.0000000 -0.2330732 0.0000000 2.0383104 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 13 3 ] 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: 0.52, Number of G-points: 283, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 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 0.915 ( 0.000 0.000 0.000) 0.000 0.928 ( 0.000 0.000 0.000) 0.000 1.109 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.568 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.917 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.643 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 2.986 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.468 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.864 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.771 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.170 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.343 ( 0.000 0.000 0.000) 0.000 5.457 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.852 ( 0.000 0.000 0.000) 0.000 5.988 ( 0.000 0.000 0.000) 0.000 6.375 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.525 ( 0.000 0.000 0.000) 0.000 6.717 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.401 ( 0.000 0.000 0.000) 0.000 7.652 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.17 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 15.271 0.000 0.000) 15.271 0.418 ( 21.540 0.000 0.000) 21.540 0.547 ( 27.241 0.000 0.000) 27.241 0.955 ( 2.482 0.000 0.000) 2.482 0.969 ( 5.347 0.000 0.000) 5.347 1.031 ( -7.016 0.000 0.000) 7.016 1.394 ( -6.995 0.000 0.000) 6.995 1.493 ( -0.646 0.000 0.000) 0.646 1.630 ( -2.464 0.000 0.000) 2.464 1.639 ( -4.554 0.000 0.000) 4.554 1.659 ( 4.082 0.000 0.000) 4.082 1.768 ( 11.469 0.000 0.000) 11.469 1.836 ( 4.156 0.000 0.000) 4.156 2.058 ( -0.091 0.000 0.000) 0.091 2.329 ( -7.038 0.000 0.000) 7.038 2.432 ( -3.910 0.000 0.000) 3.910 2.433 ( -0.697 0.000 0.000) 0.697 2.496 ( -10.990 0.000 0.000) 10.990 2.525 ( -11.108 0.000 0.000) 11.108 2.661 ( 6.800 0.000 0.000) 6.800 2.752 ( -7.603 0.000 0.000) 7.603 3.021 ( 0.348 0.000 0.000) 0.348 3.036 ( 0.471 0.000 0.000) 0.471 3.079 ( 8.372 0.000 0.000) 8.372 3.130 ( 8.899 0.000 0.000) 8.899 3.255 ( -0.687 0.000 0.000) 0.687 3.318 ( -1.240 0.000 0.000) 1.240 3.379 ( -3.689 0.000 0.000) 3.689 3.405 ( -0.418 0.000 0.000) 0.418 3.585 ( 8.918 0.000 0.000) 8.918 3.590 ( 0.529 0.000 0.000) 0.529 3.602 ( -2.691 0.000 0.000) 2.691 3.605 ( -2.816 0.000 0.000) 2.816 3.778 ( -5.064 0.000 0.000) 5.064 3.806 ( -5.250 0.000 0.000) 5.250 3.841 ( -2.071 0.000 0.000) 2.071 3.912 ( 1.863 0.000 0.000) 1.863 4.119 ( 0.664 0.000 0.000) 0.664 4.258 ( 0.243 0.000 0.000) 0.243 4.620 ( -2.715 0.000 0.000) 2.715 4.772 ( -0.034 0.000 0.000) 0.034 4.801 ( 7.751 0.000 0.000) 7.751 4.812 ( 8.042 0.000 0.000) 8.042 4.917 ( 6.810 0.000 0.000) 6.810 5.099 ( -4.769 0.000 0.000) 4.769 5.132 ( 4.207 0.000 0.000) 4.207 5.322 ( -1.347 0.000 0.000) 1.347 5.425 ( -3.334 0.000 0.000) 3.334 5.446 ( -3.371 0.000 0.000) 3.371 5.814 ( -3.992 0.000 0.000) 3.992 6.053 ( 5.905 0.000 0.000) 5.905 6.361 ( -0.794 0.000 0.000) 0.794 6.386 ( 0.963 0.000 0.000) 0.963 6.482 ( -1.742 0.000 0.000) 1.742 6.524 ( 0.164 0.000 0.000) 0.164 6.708 ( -1.122 0.000 0.000) 1.122 7.085 ( 1.074 0.000 0.000) 1.074 7.251 ( -2.974 0.000 0.000) 2.974 7.521 ( 0.761 0.000 0.000) 0.761 7.633 ( -1.841 0.000 0.000) 1.841 ======================= Grid point 2 (3/56) ======================= 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 11.326 0.000 0.000) 11.326 0.808 ( 18.941 0.000 0.000) 18.941 0.885 ( -7.254 0.000 0.000) 7.254 0.982 ( 14.677 0.000 0.000) 14.677 1.005 ( 2.457 0.000 0.000) 2.457 1.092 ( 6.337 0.000 0.000) 6.337 1.311 ( 0.877 0.000 0.000) 0.877 1.490 ( 0.239 0.000 0.000) 0.239 1.513 ( -8.049 0.000 0.000) 8.049 1.530 ( -6.355 0.000 0.000) 6.355 1.813 ( 10.305 0.000 0.000) 10.305 1.897 ( -0.113 0.000 0.000) 0.113 1.939 ( 6.638 0.000 0.000) 6.638 2.117 ( 8.908 0.000 0.000) 8.908 2.126 ( -13.419 0.000 0.000) 13.419 2.274 ( -12.116 0.000 0.000) 12.116 2.292 ( -12.254 0.000 0.000) 12.254 2.351 ( -3.292 0.000 0.000) 3.292 2.480 ( 4.383 0.000 0.000) 4.383 2.666 ( -3.110 0.000 0.000) 3.110 2.769 ( 4.625 0.000 0.000) 4.625 2.991 ( -6.385 0.000 0.000) 6.385 3.062 ( 4.458 0.000 0.000) 4.458 3.216 ( -0.725 0.000 0.000) 0.725 3.245 ( 8.372 0.000 0.000) 8.372 3.288 ( 7.087 0.000 0.000) 7.087 3.293 ( -1.243 0.000 0.000) 1.243 3.307 ( -4.011 0.000 0.000) 4.011 3.394 ( -0.793 0.000 0.000) 0.793 3.525 ( -5.248 0.000 0.000) 5.248 3.561 ( -1.164 0.000 0.000) 1.164 3.598 ( 0.007 0.000 0.000) 0.007 3.656 ( -2.250 0.000 0.000) 2.250 3.675 ( -4.964 0.000 0.000) 4.964 3.722 ( -2.250 0.000 0.000) 2.250 3.790 ( -3.138 0.000 0.000) 3.138 4.000 ( 6.406 0.000 0.000) 6.406 4.122 ( -0.579 0.000 0.000) 0.579 4.302 ( 4.752 0.000 0.000) 4.752 4.544 ( -5.273 0.000 0.000) 5.273 4.791 ( 2.083 0.000 0.000) 2.083 4.966 ( -7.091 0.000 0.000) 7.091 4.976 ( 9.704 0.000 0.000) 9.704 4.991 ( 9.822 0.000 0.000) 9.822 5.054 ( 6.865 0.000 0.000) 6.865 5.215 ( 0.196 0.000 0.000) 0.196 5.333 ( -6.083 0.000 0.000) 6.083 5.353 ( 7.006 0.000 0.000) 7.006 5.353 ( -6.242 0.000 0.000) 6.242 5.703 ( -7.559 0.000 0.000) 7.559 6.176 ( 6.290 0.000 0.000) 6.290 6.335 ( -2.010 0.000 0.000) 2.010 6.400 ( 0.410 0.000 0.000) 0.410 6.442 ( -2.219 0.000 0.000) 2.219 6.546 ( 2.297 0.000 0.000) 2.297 6.670 ( -2.843 0.000 0.000) 2.843 7.111 ( 1.617 0.000 0.000) 1.617 7.192 ( -2.889 0.000 0.000) 2.889 7.537 ( 0.880 0.000 0.000) 0.880 7.593 ( -2.148 0.000 0.000) 2.148 ======================= Grid point 3 (4/56) ======================= q-point: (-0.50 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( -7.806 0.000 0.000) 7.806 0.745 ( 7.806 0.000 0.000) 7.806 1.051 ( -2.213 0.000 0.000) 2.213 1.051 ( 2.213 0.000 0.000) 2.213 1.099 ( -9.166 0.000 0.000) 9.166 1.099 ( 9.166 0.000 0.000) 9.166 1.426 ( -2.190 0.000 0.000) 2.190 1.426 ( 2.190 0.000 0.000) 2.190 1.450 ( -6.769 0.000 0.000) 6.769 1.450 ( 6.769 0.000 0.000) 6.769 1.914 ( -5.923 0.000 0.000) 5.923 1.914 ( 5.923 0.000 0.000) 5.923 2.034 ( -12.563 0.000 0.000) 12.563 2.034 ( 12.563 0.000 0.000) 12.563 2.089 ( -9.195 0.000 0.000) 9.195 2.089 ( 9.195 0.000 0.000) 9.195 2.279 ( -5.771 0.000 0.000) 5.771 2.279 ( 5.771 0.000 0.000) 5.771 2.581 ( -5.855 0.000 0.000) 5.855 2.581 ( 5.855 0.000 0.000) 5.855 2.858 ( -5.714 0.000 0.000) 5.714 2.858 ( 5.714 0.000 0.000) 5.714 3.171 ( -5.609 0.000 0.000) 5.609 3.171 ( 5.609 0.000 0.000) 5.609 3.270 ( -0.902 0.000 0.000) 0.902 3.270 ( 0.902 0.000 0.000) 0.902 3.364 ( -3.160 0.000 0.000) 3.160 3.364 ( 3.160 0.000 0.000) 3.160 3.409 ( -6.606 0.000 0.000) 6.606 3.409 ( 6.606 0.000 0.000) 6.606 3.582 ( -3.445 0.000 0.000) 3.445 3.582 ( 3.445 0.000 0.000) 3.445 3.607 ( -1.878 0.000 0.000) 1.878 3.607 ( 1.878 0.000 0.000) 1.878 3.732 ( -2.504 0.000 0.000) 2.504 3.732 ( 2.504 0.000 0.000) 2.504 4.091 ( -2.918 0.000 0.000) 2.918 4.091 ( 2.918 0.000 0.000) 2.918 4.424 ( -7.075 0.000 0.000) 7.075 4.424 ( 7.075 0.000 0.000) 7.075 4.853 ( -4.555 0.000 0.000) 4.555 4.853 ( 4.555 0.000 0.000) 4.555 5.121 ( -1.456 0.000 0.000) 1.456 5.121 ( 1.456 0.000 0.000) 1.456 5.163 ( -4.506 0.000 0.000) 4.506 5.163 ( 4.506 0.000 0.000) 4.506 5.241 ( -1.573 0.000 0.000) 1.573 5.241 ( 1.573 0.000 0.000) 1.573 5.533 ( -9.997 0.000 0.000) 9.997 5.533 ( 9.997 0.000 0.000) 9.997 6.278 ( -4.207 0.000 0.000) 4.207 6.278 ( 4.207 0.000 0.000) 4.207 6.410 ( -0.965 0.000 0.000) 0.965 6.410 ( 0.965 0.000 0.000) 0.965 6.606 ( -3.638 0.000 0.000) 3.638 6.606 ( 3.638 0.000 0.000) 3.638 7.145 ( -2.015 0.000 0.000) 2.015 7.145 ( 2.015 0.000 0.000) 2.015 7.558 ( -1.436 0.000 0.000) 1.436 7.558 ( 1.436 0.000 0.000) 1.436 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 0.000 18.198 0.000) 18.198 0.400 ( 0.000 20.805 0.000) 20.805 0.702 ( 0.000 35.278 0.000) 35.278 0.994 ( 0.000 6.542 0.000) 6.542 1.053 ( 0.000 12.345 0.000) 12.345 1.150 ( 0.000 4.239 0.000) 4.239 1.397 ( 0.000 -5.941 0.000) 5.941 1.507 ( 0.000 1.130 0.000) 1.130 1.605 ( 0.000 3.935 0.000) 3.935 1.793 ( 0.000 10.199 0.000) 10.199 1.799 ( 0.000 11.251 0.000) 11.251 1.809 ( 0.000 13.058 0.000) 13.058 1.891 ( 0.000 8.105 0.000) 8.105 1.947 ( 0.000 3.772 0.000) 3.772 2.384 ( 0.000 -2.124 0.000) 2.124 2.394 ( 0.000 -4.944 0.000) 4.944 2.512 ( 0.000 2.568 0.000) 2.568 2.512 ( 0.000 1.491 0.000) 1.491 2.683 ( 0.000 1.981 0.000) 1.981 2.701 ( 0.000 4.928 0.000) 4.928 2.836 ( 0.000 0.140 0.000) 0.140 2.949 ( 0.000 -3.865 0.000) 3.865 2.977 ( 0.000 -3.560 0.000) 3.560 3.008 ( 0.000 -2.225 0.000) 2.225 3.106 ( 0.000 5.523 0.000) 5.523 3.285 ( 0.000 6.828 0.000) 6.828 3.291 ( 0.000 -4.044 0.000) 4.044 3.384 ( 0.000 -0.411 0.000) 0.411 3.426 ( 0.000 -3.350 0.000) 3.350 3.486 ( 0.000 -8.472 0.000) 8.472 3.682 ( 0.000 2.417 0.000) 2.417 3.707 ( 0.000 8.827 0.000) 8.827 3.756 ( 0.000 6.372 0.000) 6.372 3.847 ( 0.000 -2.256 0.000) 2.256 3.879 ( 0.000 0.124 0.000) 0.124 3.973 ( 0.000 -3.999 0.000) 3.999 3.974 ( 0.000 7.020 0.000) 7.020 4.023 ( 0.000 8.035 0.000) 8.035 4.154 ( 0.000 3.822 0.000) 3.822 4.243 ( 0.000 -1.196 0.000) 1.196 4.642 ( 0.000 -6.149 0.000) 6.149 4.781 ( 0.000 2.009 0.000) 2.009 4.826 ( 0.000 3.696 0.000) 3.696 5.020 ( 0.000 -3.328 0.000) 3.328 5.230 ( 0.000 -4.959 0.000) 4.959 5.264 ( 0.000 -6.354 0.000) 6.354 5.298 ( 0.000 8.718 0.000) 8.718 5.556 ( 0.000 7.134 0.000) 7.134 5.572 ( 0.000 8.915 0.000) 8.915 5.801 ( 0.000 -5.154 0.000) 5.154 6.005 ( 0.000 2.561 0.000) 2.561 6.368 ( 0.000 -0.584 0.000) 0.584 6.484 ( 0.000 -1.546 0.000) 1.546 6.509 ( 0.000 -1.615 0.000) 1.615 6.639 ( 0.000 0.498 0.000) 0.498 6.691 ( 0.000 -2.540 0.000) 2.540 7.074 ( 0.000 -0.046 0.000) 0.046 7.270 ( 0.000 -1.369 0.000) 1.369 7.363 ( 0.000 -3.563 0.000) 3.563 7.624 ( 0.000 -2.836 0.000) 2.836 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 8.823 11.846 0.000) 14.771 0.456 ( 9.358 12.911 0.000) 15.946 0.955 ( 17.208 26.115 0.000) 31.275 0.991 ( 0.401 5.111 0.000) 5.126 1.069 ( -6.348 4.729 0.000) 7.916 1.113 ( 5.133 11.681 0.000) 12.759 1.365 ( -3.278 -1.953 0.000) 3.816 1.494 ( -1.339 0.718 0.000) 1.520 1.646 ( 4.105 2.337 0.000) 4.724 1.757 ( -4.380 11.085 0.000) 11.919 1.764 ( -1.961 10.705 0.000) 10.883 1.896 ( 6.316 9.561 0.000) 11.459 1.930 ( 4.180 8.718 0.000) 9.669 2.050 ( 6.356 1.648 0.000) 6.566 2.273 ( -9.173 -4.486 0.000) 10.211 2.372 ( -4.101 -2.721 0.000) 4.922 2.409 ( -1.184 1.198 0.000) 1.684 2.575 ( -9.274 4.921 0.000) 10.499 2.597 ( -5.622 4.946 0.000) 7.488 2.662 ( 6.963 1.061 0.000) 7.044 2.818 ( -6.935 7.203 0.000) 9.999 2.962 ( 2.127 -5.066 0.000) 5.495 2.991 ( 1.660 -2.244 0.000) 2.791 3.109 ( 6.060 -0.255 0.000) 6.065 3.136 ( 8.487 0.979 0.000) 8.543 3.281 ( -0.884 -3.670 0.000) 3.775 3.329 ( -3.966 4.405 0.000) 5.927 3.358 ( 1.573 0.859 0.000) 1.792 3.470 ( -1.516 -7.506 0.000) 7.658 3.473 ( 3.744 -4.624 0.000) 5.950 3.615 ( -5.943 12.924 0.000) 14.225 3.663 ( -2.688 3.303 0.000) 4.258 3.722 ( 0.677 7.498 0.000) 7.529 3.843 ( -1.452 1.581 0.000) 2.147 3.876 ( 4.305 1.364 0.000) 4.516 3.936 ( -3.379 6.617 0.000) 7.430 3.969 ( -4.881 9.538 0.000) 10.714 4.149 ( -0.336 3.534 0.000) 3.550 4.249 ( 15.256 -16.492 0.000) 22.467 4.256 ( 1.344 0.239 0.000) 1.365 4.644 ( 0.864 -10.449 0.000) 10.485 4.752 ( -3.471 -1.400 0.000) 3.742 4.778 ( -2.903 3.120 0.000) 4.261 5.066 ( 3.005 -6.008 0.000) 6.717 5.211 ( -5.045 -5.689 0.000) 7.604 5.253 ( 3.617 7.297 0.000) 8.144 5.297 ( 1.214 11.828 0.000) 11.890 5.503 ( -5.271 4.179 0.000) 6.726 5.576 ( 0.352 9.632 0.000) 9.638 5.791 ( -1.323 -1.795 0.000) 2.229 6.054 ( 4.492 0.935 0.000) 4.588 6.380 ( 1.043 -0.486 0.000) 1.151 6.435 ( -10.303 4.841 0.000) 11.383 6.471 ( -1.533 -1.075 0.000) 1.873 6.509 ( 0.217 -1.519 0.000) 1.534 6.681 ( -1.178 -2.519 0.000) 2.781 7.082 ( 0.850 -0.271 0.000) 0.893 7.231 ( -2.840 -1.808 0.000) 3.367 7.452 ( 3.957 -5.124 0.000) 6.474 7.606 ( -1.782 -2.764 0.000) 3.289 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 9.288 7.823 0.000) 12.143 0.697 ( 18.968 -2.835 0.000) 19.179 0.930 ( -6.998 5.249 0.000) 8.747 1.008 ( 1.121 1.910 0.000) 2.215 1.171 ( 0.980 9.572 0.000) 9.622 1.216 ( 4.493 10.517 0.000) 11.436 1.366 ( 5.896 7.471 0.000) 9.517 1.440 ( -5.281 -2.241 0.000) 5.737 1.650 ( -2.839 9.676 0.000) 10.084 1.662 ( -3.500 11.419 0.000) 11.943 1.837 ( 7.885 4.562 0.000) 9.109 1.947 ( 1.100 4.598 0.000) 4.728 2.032 ( 6.105 8.411 0.000) 10.393 2.070 ( -10.675 -2.045 0.000) 10.870 2.199 ( 9.811 7.524 0.000) 12.364 2.275 ( -6.666 0.491 0.000) 6.684 2.399 ( -9.871 7.281 0.000) 12.266 2.454 ( -7.857 9.018 0.000) 11.961 2.472 ( 6.304 1.095 0.000) 6.399 2.705 ( -4.070 4.637 0.000) 6.170 2.770 ( 4.582 0.708 0.000) 4.636 2.966 ( -3.523 -1.380 0.000) 3.783 3.046 ( 4.096 -1.047 0.000) 4.228 3.183 ( -1.603 -2.328 0.000) 2.826 3.235 ( 2.237 -2.677 0.000) 3.489 3.265 ( -0.673 -2.820 0.000) 2.899 3.323 ( 5.577 6.223 0.000) 8.356 3.411 ( 5.070 5.534 0.000) 7.505 3.440 ( -1.274 -6.431 0.000) 6.556 3.499 ( -0.849 -6.541 0.000) 6.596 3.546 ( -2.036 12.639 0.000) 12.802 3.594 ( -4.608 3.728 0.000) 5.928 3.716 ( -0.109 8.080 0.000) 8.081 3.797 ( -3.307 7.110 0.000) 7.842 3.856 ( -4.207 7.564 0.000) 8.655 3.867 ( -4.929 6.862 0.000) 8.449 4.009 ( 6.950 2.024 0.000) 7.239 4.135 ( -1.195 1.937 0.000) 2.276 4.308 ( 4.611 1.005 0.000) 4.719 4.459 ( 4.768 -10.284 0.000) 11.335 4.678 ( 2.054 -14.448 0.000) 14.593 4.684 ( -0.884 -6.300 0.000) 6.362 4.771 ( 2.015 -5.151 0.000) 5.530 5.047 ( -6.790 -14.034 0.000) 15.590 5.140 ( 0.764 0.398 0.000) 0.861 5.336 ( 1.621 7.703 0.000) 7.872 5.369 ( 4.875 13.600 0.000) 14.448 5.381 ( -4.693 5.512 0.000) 7.239 5.589 ( 1.496 9.864 0.000) 9.976 5.743 ( -3.826 3.127 0.000) 4.941 6.150 ( 5.161 -1.477 0.000) 5.368 6.310 ( -4.139 -1.037 0.000) 4.267 6.397 ( 0.589 -0.177 0.000) 0.615 6.437 ( -1.892 -0.457 0.000) 1.947 6.529 ( 2.061 -1.676 0.000) 2.657 6.643 ( -2.719 -2.592 0.000) 3.757 7.104 ( 1.354 -0.752 0.000) 1.549 7.176 ( -2.679 -1.509 0.000) 3.075 7.500 ( 1.663 -3.501 0.000) 3.876 7.566 ( -2.157 -2.686 0.000) 3.445 ======================= Grid point 10 (8/56) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -7.014 5.478 0.000) 8.899 0.796 ( 7.014 5.478 0.000) 8.899 0.994 ( -6.879 -2.836 0.000) 7.440 0.994 ( 6.879 -2.836 0.000) 7.440 1.173 ( -5.307 5.475 0.000) 7.625 1.173 ( 5.307 5.475 0.000) 7.625 1.404 ( -2.519 2.657 0.000) 3.662 1.404 ( 2.519 2.657 0.000) 3.662 1.642 ( -0.695 13.132 0.000) 13.150 1.642 ( 0.695 13.132 0.000) 13.150 1.910 ( -4.845 0.772 0.000) 4.906 1.910 ( 4.845 0.772 0.000) 4.906 2.106 ( -11.142 5.253 0.000) 12.318 2.106 ( 11.142 5.253 0.000) 12.318 2.182 ( -10.266 9.691 0.000) 14.117 2.182 ( 10.266 9.691 0.000) 14.117 2.352 ( -5.459 6.533 0.000) 8.514 2.352 ( 5.459 6.533 0.000) 8.514 2.607 ( -6.954 3.542 0.000) 7.804 2.607 ( 6.954 3.542 0.000) 7.804 2.859 ( -5.529 0.899 0.000) 5.602 2.859 ( 5.529 0.899 0.000) 5.602 3.129 ( -3.914 -2.884 0.000) 4.862 3.129 ( 3.914 -2.884 0.000) 4.862 3.255 ( -0.518 -1.538 0.000) 1.623 3.255 ( 0.518 -1.538 0.000) 1.623 3.420 ( -2.132 -2.135 0.000) 3.017 3.420 ( 2.132 -2.135 0.000) 3.017 3.496 ( -3.478 0.284 0.000) 3.490 3.496 ( 3.478 0.284 0.000) 3.490 3.508 ( -3.480 9.674 0.000) 10.281 3.508 ( 3.480 9.674 0.000) 10.281 3.739 ( -2.323 11.275 0.000) 11.512 3.739 ( 2.323 11.275 0.000) 11.512 3.810 ( -0.360 4.195 0.000) 4.211 3.810 ( 0.360 4.195 0.000) 4.211 4.099 ( -2.820 1.564 0.000) 3.225 4.099 ( 2.820 1.564 0.000) 3.225 4.420 ( -5.943 -0.389 0.000) 5.956 4.420 ( 5.943 -0.389 0.000) 5.956 4.698 ( -0.152 -11.533 0.000) 11.534 4.698 ( 0.152 -11.533 0.000) 11.534 4.884 ( -8.869 -13.987 0.000) 16.562 4.884 ( 8.869 -13.987 0.000) 16.562 5.219 ( -6.737 -1.179 0.000) 6.839 5.219 ( 6.737 -1.179 0.000) 6.839 5.412 ( -0.927 14.313 0.000) 14.343 5.412 ( 0.927 14.313 0.000) 14.343 5.653 ( -4.934 6.977 0.000) 8.545 5.653 ( 4.934 6.977 0.000) 8.545 6.238 ( -4.006 -2.524 0.000) 4.735 6.238 ( 4.006 -2.524 0.000) 4.735 6.408 ( -0.933 -0.036 0.000) 0.934 6.408 ( 0.933 -0.036 0.000) 0.934 6.583 ( -3.328 -2.234 0.000) 4.009 6.583 ( 3.328 -2.234 0.000) 4.009 7.133 ( -1.823 -1.178 0.000) 2.171 7.133 ( 1.823 -1.178 0.000) 2.171 7.529 ( -1.651 -2.835 0.000) 3.281 7.529 ( 1.651 -2.835 0.000) 3.281 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 0.000 18.302 0.000) 18.302 0.800 ( 0.000 20.219 0.000) 20.219 1.164 ( 0.000 10.465 0.000) 10.465 1.255 ( 0.000 9.277 0.000) 9.277 1.295 ( 0.000 10.459 0.000) 10.459 1.337 ( 0.000 -0.033 0.000) 0.033 1.345 ( 0.000 26.895 0.000) 26.895 1.582 ( 0.000 7.427 0.000) 7.427 1.732 ( 0.000 9.831 0.000) 9.831 1.935 ( 0.000 4.924 0.000) 4.924 2.035 ( 0.000 8.382 0.000) 8.382 2.066 ( 0.000 14.915 0.000) 14.915 2.075 ( 0.000 9.828 0.000) 9.828 2.144 ( 0.000 15.193 0.000) 15.193 2.286 ( 0.000 -5.696 0.000) 5.696 2.342 ( 0.000 -1.986 0.000) 1.986 2.570 ( 0.000 4.944 0.000) 4.944 2.627 ( 0.000 10.458 0.000) 10.458 2.684 ( 0.000 -0.697 0.000) 0.697 2.756 ( 0.000 -0.931 0.000) 0.931 2.849 ( 0.000 -3.335 0.000) 3.335 2.923 ( 0.000 -1.510 0.000) 1.510 2.937 ( 0.000 3.621 0.000) 3.621 2.988 ( 0.000 0.641 0.000) 0.641 3.146 ( 0.000 3.495 0.000) 3.495 3.186 ( 0.000 -6.299 0.000) 6.299 3.292 ( 0.000 -5.747 0.000) 5.747 3.352 ( 0.000 -4.965 0.000) 4.965 3.486 ( 0.000 8.876 0.000) 8.876 3.513 ( 0.000 10.711 0.000) 10.711 3.705 ( 0.000 -0.715 0.000) 0.715 3.777 ( 0.000 -4.363 0.000) 4.363 3.808 ( 0.000 -0.717 0.000) 0.717 3.833 ( 0.000 2.896 0.000) 2.896 3.897 ( 0.000 1.773 0.000) 1.773 3.933 ( 0.000 -1.109 0.000) 1.109 4.106 ( 0.000 5.326 0.000) 5.326 4.133 ( 0.000 3.398 0.000) 3.398 4.256 ( 0.000 2.542 0.000) 2.542 4.294 ( 0.000 11.119 0.000) 11.119 4.551 ( 0.000 -1.943 0.000) 1.943 4.880 ( 0.000 8.116 0.000) 8.116 4.910 ( 0.000 4.386 0.000) 4.386 4.994 ( 0.000 1.360 0.000) 1.360 5.096 ( 0.000 -8.678 0.000) 8.678 5.107 ( 0.000 -9.669 0.000) 9.669 5.379 ( 0.000 -1.031 0.000) 1.031 5.662 ( 0.000 -8.873 0.000) 8.873 5.720 ( 0.000 9.181 0.000) 9.181 5.753 ( 0.000 9.313 0.000) 9.313 6.119 ( 0.000 8.986 0.000) 8.986 6.359 ( 0.000 -0.141 0.000) 0.141 6.446 ( 0.000 -2.289 0.000) 2.289 6.467 ( 0.000 -2.603 0.000) 2.603 6.629 ( 0.000 -3.436 0.000) 3.436 6.650 ( 0.000 0.612 0.000) 0.612 7.073 ( 0.000 -0.064 0.000) 0.064 7.233 ( 0.000 -2.433 0.000) 2.433 7.281 ( 0.000 -4.524 0.000) 4.524 7.548 ( 0.000 -4.875 0.000) 4.875 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.17 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -3.216 19.820 0.000) 20.079 0.750 ( 4.522 16.559 0.000) 17.165 1.135 ( -2.278 9.261 0.000) 9.538 1.205 ( -5.370 8.909 0.000) 10.402 1.333 ( -0.635 3.469 0.000) 3.526 1.334 ( 3.364 8.979 0.000) 9.588 1.450 ( 8.108 18.472 0.000) 20.173 1.560 ( -2.723 6.997 0.000) 7.508 1.750 ( 1.950 8.542 0.000) 8.761 1.992 ( 4.049 10.590 0.000) 11.338 1.994 ( -6.946 10.723 0.000) 12.776 2.047 ( 0.388 6.416 0.000) 6.428 2.089 ( 3.013 7.586 0.000) 8.163 2.202 ( 5.964 12.697 0.000) 14.028 2.213 ( -5.756 -0.167 0.000) 5.758 2.344 ( -0.302 0.062 0.000) 0.308 2.527 ( 0.340 10.862 0.000) 10.867 2.632 ( -3.920 1.407 0.000) 4.165 2.687 ( -7.139 2.481 0.000) 7.558 2.726 ( 5.889 6.490 0.000) 8.764 2.871 ( 6.094 -3.828 0.000) 7.197 2.955 ( 3.223 -1.311 0.000) 3.479 2.995 ( -3.609 6.897 0.000) 7.784 3.084 ( 7.200 -1.299 0.000) 7.316 3.121 ( 2.784 1.863 0.000) 3.350 3.185 ( -0.077 -5.875 0.000) 5.875 3.303 ( 0.658 -5.779 0.000) 5.816 3.346 ( -0.702 -4.877 0.000) 4.928 3.460 ( -2.111 9.534 0.000) 9.765 3.529 ( 1.471 6.764 0.000) 6.922 3.701 ( -0.791 0.218 0.000) 0.820 3.783 ( -0.203 -0.173 0.000) 0.267 3.805 ( -0.120 1.004 0.000) 1.011 3.846 ( -0.893 1.833 0.000) 2.039 3.899 ( 5.714 2.098 0.000) 6.087 4.025 ( 4.011 -4.447 0.000) 5.989 4.093 ( -0.589 6.887 0.000) 6.913 4.115 ( -0.190 3.021 0.000) 3.027 4.280 ( 2.228 1.142 0.000) 2.504 4.291 ( -0.403 10.791 0.000) 10.798 4.513 ( -3.197 -1.328 0.000) 3.462 4.735 ( -9.490 -0.129 0.000) 9.491 4.877 ( -3.859 6.227 0.000) 7.326 4.952 ( -5.107 -4.663 0.000) 6.916 5.098 ( -0.154 -5.962 0.000) 5.964 5.253 ( 10.620 -4.299 0.000) 11.457 5.424 ( 4.750 0.282 0.000) 4.758 5.521 ( -8.568 -3.525 0.000) 9.265 5.758 ( -0.024 9.414 0.000) 9.414 5.810 ( 3.454 4.900 0.000) 5.995 6.133 ( 1.662 7.336 0.000) 7.522 6.375 ( 1.427 0.231 0.000) 1.446 6.441 ( -0.488 -1.751 0.000) 1.818 6.469 ( 0.322 -2.500 0.000) 2.521 6.507 ( -10.216 2.235 0.000) 10.458 6.628 ( -1.752 -2.278 0.000) 2.874 7.076 ( 0.336 -0.352 0.000) 0.487 7.187 ( -2.738 -2.631 0.000) 3.797 7.353 ( 4.298 -4.973 0.000) 6.573 7.531 ( -1.611 -4.747 0.000) 5.013 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.33 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 8.041 10.369 0.000) 13.121 0.853 ( 5.696 13.221 0.000) 14.396 1.088 ( -6.111 10.555 0.000) 12.197 1.091 ( -2.398 6.410 0.000) 6.844 1.299 ( -2.473 6.062 0.000) 6.547 1.404 ( 2.067 3.337 0.000) 3.925 1.453 ( -6.771 8.526 0.000) 10.887 1.563 ( 1.997 9.803 0.000) 10.004 1.787 ( 2.774 5.310 0.000) 5.991 1.883 ( -2.629 10.101 0.000) 10.437 1.993 ( -3.170 7.108 0.000) 7.783 2.085 ( -7.699 2.873 0.000) 8.217 2.129 ( 8.175 15.969 0.000) 17.940 2.190 ( 6.633 5.561 0.000) 8.656 2.332 ( -1.598 5.677 0.000) 5.898 2.352 ( 8.781 8.888 0.000) 12.494 2.497 ( -7.570 2.800 0.000) 8.071 2.609 ( 7.197 12.574 0.000) 14.488 2.610 ( -4.351 5.384 0.000) 6.923 2.827 ( 5.273 6.273 0.000) 8.195 2.868 ( -6.630 11.221 0.000) 13.033 2.970 ( 3.138 0.710 0.000) 3.218 3.026 ( 3.468 -1.302 0.000) 3.704 3.127 ( -2.941 -1.791 0.000) 3.443 3.188 ( 0.530 -4.780 0.000) 4.809 3.207 ( 2.767 0.421 0.000) 2.799 3.309 ( -0.180 -6.622 0.000) 6.625 3.327 ( -1.141 -4.591 0.000) 4.731 3.454 ( 3.149 5.398 0.000) 6.249 3.600 ( 6.396 8.253 0.000) 10.442 3.655 ( -3.891 1.540 0.000) 4.184 3.786 ( 0.417 8.435 0.000) 8.446 3.813 ( 1.088 1.748 0.000) 2.059 3.841 ( -0.681 -0.252 0.000) 0.726 3.954 ( -1.016 2.507 0.000) 2.705 3.988 ( -4.794 2.952 0.000) 5.630 4.137 ( 4.932 9.369 0.000) 10.588 4.198 ( 4.180 -0.295 0.000) 4.190 4.299 ( 3.195 2.671 0.000) 4.164 4.333 ( 3.347 -1.280 0.000) 3.584 4.469 ( -0.624 -4.071 0.000) 4.119 4.573 ( -7.245 -5.818 0.000) 9.292 4.782 ( -5.657 4.574 0.000) 7.275 4.810 ( -8.598 -8.985 0.000) 12.436 5.116 ( 2.062 -2.071 0.000) 2.922 5.305 ( -6.676 -3.845 0.000) 7.704 5.498 ( 7.682 -1.028 0.000) 7.750 5.547 ( 7.545 -0.003 0.000) 7.545 5.733 ( -2.829 8.897 0.000) 9.336 5.812 ( -3.349 5.798 0.000) 6.696 6.186 ( 3.749 5.643 0.000) 6.775 6.345 ( -5.876 4.224 0.000) 7.236 6.400 ( 0.951 0.633 0.000) 1.142 6.428 ( -0.849 -0.349 0.000) 0.918 6.485 ( 1.466 -2.746 0.000) 3.113 6.582 ( -2.960 -3.374 0.000) 4.488 7.085 ( 0.698 -1.036 0.000) 1.250 7.138 ( -2.265 -2.237 0.000) 3.183 7.416 ( 2.460 -4.818 0.000) 5.410 7.494 ( -2.094 -4.540 0.000) 5.000 ======================= Grid point 17 (12/56) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -0.717 6.902 0.000) 6.939 0.933 ( 0.717 6.902 0.000) 6.939 1.020 ( -3.257 7.460 0.000) 8.140 1.020 ( 3.257 7.460 0.000) 8.140 1.286 ( -3.283 6.764 0.000) 7.519 1.286 ( 3.283 6.764 0.000) 7.519 1.516 ( -5.134 7.373 0.000) 8.984 1.516 ( 5.134 7.373 0.000) 8.984 1.872 ( -2.396 9.223 0.000) 9.529 1.872 ( 2.396 9.223 0.000) 9.529 1.954 ( -2.690 4.010 0.000) 4.829 1.954 ( 2.690 4.010 0.000) 4.829 2.265 ( -5.350 10.497 0.000) 11.782 2.265 ( 5.350 10.497 0.000) 11.782 2.345 ( -8.911 5.136 0.000) 10.285 2.345 ( 8.911 5.136 0.000) 10.285 2.502 ( -6.677 8.715 0.000) 10.978 2.502 ( 6.677 8.715 0.000) 10.978 2.749 ( -6.633 10.820 0.000) 12.691 2.749 ( 6.633 10.820 0.000) 12.691 2.941 ( -6.087 8.855 0.000) 10.745 2.941 ( 6.087 8.855 0.000) 10.745 3.069 ( -1.469 -3.801 0.000) 4.074 3.069 ( 1.469 -3.801 0.000) 4.074 3.208 ( -1.377 -3.292 0.000) 3.568 3.208 ( 1.377 -3.292 0.000) 3.568 3.309 ( -0.567 -4.879 0.000) 4.912 3.309 ( 0.567 -4.879 0.000) 4.912 3.558 ( -6.121 2.904 0.000) 6.775 3.558 ( 6.121 2.904 0.000) 6.775 3.735 ( -6.276 10.393 0.000) 12.141 3.735 ( 6.276 10.393 0.000) 12.141 3.835 ( -0.407 -0.361 0.000) 0.544 3.835 ( 0.407 -0.361 0.000) 0.544 3.927 ( -0.282 5.151 0.000) 5.159 3.927 ( 0.282 5.151 0.000) 5.159 4.205 ( -1.805 9.932 0.000) 10.095 4.205 ( 1.805 9.932 0.000) 10.095 4.384 ( -0.520 -4.273 0.000) 4.304 4.384 ( 0.520 -4.273 0.000) 4.304 4.479 ( -1.489 -10.749 0.000) 10.852 4.479 ( 1.489 -10.749 0.000) 10.852 4.704 ( -0.112 -2.275 0.000) 2.277 4.704 ( 0.112 -2.275 0.000) 2.277 5.183 ( -5.142 -1.704 0.000) 5.417 5.183 ( 5.142 -1.704 0.000) 5.417 5.633 ( -4.698 -3.123 0.000) 5.641 5.633 ( 4.698 -3.123 0.000) 5.641 5.707 ( -5.897 9.417 0.000) 11.111 5.707 ( 5.897 9.417 0.000) 11.111 6.261 ( -3.882 5.225 0.000) 6.509 6.261 ( 3.882 5.225 0.000) 6.509 6.413 ( -0.635 0.611 0.000) 0.881 6.413 ( 0.635 0.611 0.000) 0.881 6.525 ( -2.701 -3.558 0.000) 4.467 6.525 ( 2.701 -3.558 0.000) 4.467 7.104 ( -1.338 -1.724 0.000) 2.182 7.104 ( 1.338 -1.724 0.000) 2.182 7.456 ( -1.932 -4.527 0.000) 4.922 7.456 ( 1.932 -4.527 0.000) 4.922 ======================= Grid point 21 (13/56) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 0.000 17.551 0.000) 17.551 1.165 ( 0.000 16.942 0.000) 16.942 1.375 ( 0.000 10.873 0.000) 10.873 1.397 ( 0.000 6.203 0.000) 6.203 1.420 ( 0.000 8.551 0.000) 8.551 1.446 ( 0.000 6.306 0.000) 6.306 1.740 ( 0.000 13.233 0.000) 13.233 1.756 ( 0.000 8.066 0.000) 8.066 1.999 ( 0.000 14.144 0.000) 14.144 2.021 ( 0.000 4.318 0.000) 4.318 2.166 ( 0.000 5.419 0.000) 5.419 2.199 ( 0.000 -2.403 0.000) 2.403 2.271 ( 0.000 12.572 0.000) 12.572 2.302 ( 0.000 2.168 0.000) 2.168 2.323 ( 0.000 5.432 0.000) 5.432 2.400 ( 0.000 10.910 0.000) 10.910 2.673 ( 0.000 -1.336 0.000) 1.336 2.696 ( 0.000 6.823 0.000) 6.823 2.712 ( 0.000 -7.879 0.000) 7.879 2.730 ( 0.000 0.806 0.000) 0.806 2.913 ( 0.000 -0.956 0.000) 0.956 2.921 ( 0.000 18.472 0.000) 18.472 3.009 ( 0.000 1.840 0.000) 1.840 3.014 ( 0.000 1.593 0.000) 1.593 3.093 ( 0.000 -0.614 0.000) 0.614 3.168 ( 0.000 -6.538 0.000) 6.538 3.276 ( 0.000 7.502 0.000) 7.502 3.293 ( 0.000 -1.454 0.000) 1.454 3.648 ( 0.000 7.303 0.000) 7.303 3.661 ( 0.000 -6.892 0.000) 6.892 3.661 ( 0.000 -3.409 0.000) 3.409 3.686 ( 0.000 5.132 0.000) 5.132 3.862 ( 0.000 2.834 0.000) 2.834 3.863 ( 0.000 6.806 0.000) 6.806 3.885 ( 0.000 -3.479 0.000) 3.479 3.918 ( 0.000 0.064 0.000) 0.064 4.160 ( 0.000 0.686 0.000) 0.686 4.197 ( 0.000 4.071 0.000) 4.071 4.281 ( 0.000 0.003 0.000) 0.003 4.524 ( 0.000 10.628 0.000) 10.628 4.602 ( 0.000 5.671 0.000) 5.671 4.884 ( 0.000 -12.075 0.000) 12.075 4.903 ( 0.000 -10.810 0.000) 10.810 4.980 ( 0.000 2.759 0.000) 2.759 5.061 ( 0.000 9.341 0.000) 9.341 5.090 ( 0.000 6.884 0.000) 6.884 5.300 ( 0.000 -5.360 0.000) 5.360 5.478 ( 0.000 -9.567 0.000) 9.567 5.895 ( 0.000 8.668 0.000) 8.668 5.923 ( 0.000 8.161 0.000) 8.161 6.307 ( 0.000 9.338 0.000) 9.338 6.369 ( 0.000 1.246 0.000) 1.246 6.401 ( 0.000 -2.218 0.000) 2.218 6.414 ( 0.000 -2.684 0.000) 2.684 6.571 ( 0.000 -2.312 0.000) 2.312 6.661 ( 0.000 0.489 0.000) 0.489 7.071 ( 0.000 -0.060 0.000) 0.060 7.180 ( 0.000 -2.908 0.000) 2.908 7.199 ( 0.000 -3.740 0.000) 3.740 7.443 ( 0.000 -5.849 0.000) 5.849 ======================= Grid point 22 (14/56) ======================= q-point: ( 0.17 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 2.270 16.638 0.000) 16.792 1.104 ( -5.061 17.733 0.000) 18.441 1.324 ( -4.288 9.576 0.000) 10.492 1.391 ( -3.135 9.796 0.000) 10.286 1.416 ( 1.759 6.487 0.000) 6.722 1.467 ( 1.417 6.314 0.000) 6.471 1.717 ( -4.264 6.977 0.000) 8.177 1.729 ( -0.771 10.626 0.000) 10.653 1.932 ( -3.117 8.250 0.000) 8.819 2.101 ( 2.319 2.912 0.000) 3.722 2.111 ( -5.239 4.123 0.000) 6.667 2.180 ( 2.440 6.613 0.000) 7.049 2.255 ( -4.737 1.139 0.000) 4.871 2.334 ( 6.557 16.440 0.000) 17.700 2.398 ( 4.477 4.322 0.000) 6.223 2.429 ( 3.064 9.868 0.000) 10.333 2.621 ( -4.838 -3.419 0.000) 5.924 2.695 ( -0.034 1.043 0.000) 1.044 2.737 ( 4.357 8.335 0.000) 9.405 2.787 ( 4.140 -4.002 0.000) 5.759 2.909 ( 0.986 2.839 0.000) 3.005 2.984 ( 4.536 11.919 0.000) 12.753 3.018 ( 1.416 0.196 0.000) 1.429 3.097 ( 0.821 0.042 0.000) 0.822 3.112 ( 7.977 1.122 0.000) 8.056 3.177 ( 1.066 -4.625 0.000) 4.746 3.283 ( 0.123 8.426 0.000) 8.427 3.285 ( -0.797 -1.784 0.000) 1.954 3.633 ( -4.788 7.317 0.000) 8.745 3.650 ( 0.344 5.139 0.000) 5.151 3.662 ( 0.062 -3.611 0.000) 3.611 3.685 ( 1.775 -6.985 0.000) 7.207 3.830 ( 0.672 3.518 0.000) 3.582 3.870 ( 0.722 -0.737 0.000) 1.032 3.949 ( 4.249 3.519 0.000) 5.517 3.974 ( 3.349 -1.543 0.000) 3.687 4.161 ( 0.435 0.313 0.000) 0.535 4.176 ( -1.872 3.606 0.000) 4.062 4.281 ( 0.389 0.676 0.000) 0.780 4.512 ( -1.409 8.914 0.000) 9.025 4.550 ( -5.048 0.565 0.000) 5.080 4.736 ( -11.546 0.674 0.000) 11.566 4.922 ( 0.102 0.269 0.000) 0.287 4.948 ( -4.306 -1.350 0.000) 4.513 4.981 ( -4.549 -4.116 0.000) 6.135 5.191 ( 8.409 0.505 0.000) 8.425 5.386 ( 5.922 -1.437 0.000) 6.094 5.419 ( -4.484 -5.099 0.000) 6.790 5.931 ( 0.335 8.176 0.000) 8.182 5.938 ( 2.957 7.184 0.000) 7.769 6.289 ( -0.465 7.307 0.000) 7.322 6.397 ( 1.904 2.327 0.000) 3.007 6.403 ( 0.115 -2.170 0.000) 2.173 6.418 ( 0.426 -2.489 0.000) 2.526 6.519 ( -4.946 -0.380 0.000) 4.960 6.616 ( -3.648 0.812 0.000) 3.738 7.070 ( -0.152 -0.251 0.000) 0.293 7.134 ( -2.395 -2.714 0.000) 3.620 7.263 ( 3.678 -4.330 0.000) 5.681 7.429 ( -1.344 -5.682 0.000) 5.839 ======================= Grid point 23 (15/56) ======================= q-point: ( 0.33 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -0.889 14.850 0.000) 14.877 1.120 ( 1.332 13.156 0.000) 13.224 1.241 ( -3.443 9.206 0.000) 9.829 1.313 ( -4.409 12.145 0.000) 12.920 1.442 ( 0.491 8.656 0.000) 8.670 1.480 ( -0.902 6.212 0.000) 6.277 1.626 ( -2.806 7.686 0.000) 8.182 1.712 ( -1.795 6.196 0.000) 6.451 1.895 ( 0.496 5.852 0.000) 5.873 2.059 ( -0.406 8.775 0.000) 8.785 2.108 ( -0.740 4.882 0.000) 4.938 2.133 ( -7.640 1.513 0.000) 7.788 2.251 ( 4.524 2.762 0.000) 5.300 2.418 ( -2.555 -0.245 0.000) 2.567 2.450 ( 4.269 14.209 0.000) 14.836 2.533 ( 7.125 8.613 0.000) 11.178 2.570 ( -1.325 6.677 0.000) 6.808 2.666 ( -1.954 1.352 0.000) 2.376 2.851 ( 6.996 10.171 0.000) 12.344 2.887 ( 5.613 -7.123 0.000) 9.069 2.947 ( 2.609 -1.679 0.000) 3.102 3.032 ( -0.577 3.351 0.000) 3.400 3.068 ( 4.403 8.600 0.000) 9.661 3.132 ( 2.538 4.795 0.000) 5.426 3.190 ( 0.413 0.248 0.000) 0.482 3.238 ( -0.886 4.331 0.000) 4.421 3.271 ( -0.350 -1.131 0.000) 1.184 3.283 ( 3.084 6.643 0.000) 7.324 3.537 ( -3.389 4.923 0.000) 5.976 3.626 ( -3.037 -4.036 0.000) 5.051 3.684 ( 3.085 -0.894 0.000) 3.212 3.741 ( 2.628 -6.575 0.000) 7.081 3.872 ( 3.008 5.761 0.000) 6.499 3.902 ( 1.744 1.122 0.000) 2.074 3.997 ( 0.813 2.698 0.000) 2.817 4.014 ( 0.421 1.039 0.000) 1.121 4.161 ( 1.681 -0.230 0.000) 1.697 4.193 ( 3.156 -3.817 0.000) 4.953 4.321 ( 4.231 3.573 0.000) 5.538 4.421 ( -8.258 -5.934 0.000) 10.168 4.451 ( -6.481 -0.827 0.000) 6.534 4.535 ( -7.712 9.231 0.000) 12.029 4.797 ( -6.169 5.921 0.000) 8.551 4.833 ( -6.746 -1.541 0.000) 6.919 5.059 ( 6.389 -2.976 0.000) 7.048 5.269 ( -2.389 1.238 0.000) 2.691 5.401 ( 4.461 -5.057 0.000) 6.744 5.477 ( 3.034 -2.476 0.000) 3.916 5.922 ( -1.036 8.999 0.000) 9.058 5.956 ( -1.326 7.714 0.000) 7.827 6.316 ( 3.186 6.315 0.000) 7.073 6.398 ( -0.686 -0.770 0.000) 1.031 6.424 ( 0.780 0.994 0.000) 1.264 6.430 ( 0.757 -1.861 0.000) 2.009 6.444 ( -1.781 2.609 0.000) 3.159 6.538 ( -4.533 -0.329 0.000) 4.545 7.067 ( -0.053 -0.785 0.000) 0.786 7.094 ( -1.713 -2.182 0.000) 2.774 7.322 ( 2.496 -4.824 0.000) 5.431 7.397 ( -1.840 -5.332 0.000) 5.641 ======================= Grid point 24 (16/56) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -4.279 9.008 0.000) 9.973 1.078 ( 4.279 9.008 0.000) 9.973 1.242 ( -2.771 13.258 0.000) 13.544 1.242 ( 2.771 13.258 0.000) 13.544 1.447 ( -0.939 9.645 0.000) 9.691 1.447 ( 0.939 9.645 0.000) 9.691 1.650 ( -3.707 6.344 0.000) 7.347 1.650 ( 3.707 6.344 0.000) 7.347 1.977 ( -7.151 3.294 0.000) 7.873 1.977 ( 7.151 3.294 0.000) 7.873 2.083 ( -1.522 7.862 0.000) 8.008 2.083 ( 1.522 7.862 0.000) 8.008 2.343 ( -4.786 -0.673 0.000) 4.833 2.343 ( 4.786 -0.673 0.000) 4.833 2.521 ( -3.475 11.131 0.000) 11.661 2.521 ( 3.475 11.131 0.000) 11.661 2.630 ( -2.780 4.108 0.000) 4.961 2.630 ( 2.780 4.108 0.000) 4.961 2.965 ( -1.569 -6.193 0.000) 6.389 2.965 ( 1.569 -6.193 0.000) 6.389 2.976 ( -5.203 9.007 0.000) 10.402 2.976 ( 5.203 9.007 0.000) 10.402 3.164 ( -4.430 5.535 0.000) 7.089 3.164 ( 4.430 5.535 0.000) 7.089 3.178 ( -2.615 6.362 0.000) 6.878 3.178 ( 2.615 6.362 0.000) 6.878 3.282 ( -1.797 4.557 0.000) 4.898 3.282 ( 1.797 4.557 0.000) 4.898 3.558 ( -3.870 -2.478 0.000) 4.596 3.558 ( 3.870 -2.478 0.000) 4.596 3.745 ( -2.312 -5.585 0.000) 6.045 3.745 ( 2.312 -5.585 0.000) 6.045 3.913 ( -0.822 3.885 0.000) 3.971 3.913 ( 0.822 3.885 0.000) 3.971 4.005 ( -0.551 5.103 0.000) 5.133 4.005 ( 0.551 5.103 0.000) 5.133 4.257 ( -7.226 -5.400 0.000) 9.021 4.257 ( 7.226 -5.400 0.000) 9.021 4.295 ( -6.966 -6.667 0.000) 9.643 4.295 ( 6.966 -6.667 0.000) 9.643 4.426 ( -5.793 7.184 0.000) 9.228 4.426 ( 5.793 7.184 0.000) 9.228 4.746 ( -1.210 3.277 0.000) 3.493 4.746 ( 1.210 3.277 0.000) 3.493 5.180 ( -5.905 1.820 0.000) 6.179 5.180 ( 5.905 1.820 0.000) 6.179 5.484 ( -2.503 -6.056 0.000) 6.553 5.484 ( 2.503 -6.056 0.000) 6.553 5.919 ( -1.329 9.629 0.000) 9.721 5.919 ( 1.329 9.629 0.000) 9.721 6.379 ( -2.129 5.185 0.000) 5.605 6.379 ( 2.129 5.185 0.000) 5.605 6.432 ( -0.256 0.921 0.000) 0.956 6.432 ( 0.256 0.921 0.000) 0.956 6.458 ( -2.977 -2.467 0.000) 3.867 6.458 ( 2.977 -2.467 0.000) 3.867 7.072 ( -0.652 -1.502 0.000) 1.638 7.072 ( 0.652 -1.502 0.000) 1.638 7.362 ( -1.883 -5.038 0.000) 5.378 7.362 ( 1.883 -5.038 0.000) 5.378 ======================= Grid point 28 (17/56) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 0.000 14.422 0.000) 14.422 1.427 ( 0.000 10.128 0.000) 10.128 1.560 ( 0.000 5.359 0.000) 5.359 1.571 ( 0.000 9.450 0.000) 9.450 1.572 ( 0.000 6.741 0.000) 6.741 1.573 ( 0.000 11.077 0.000) 11.077 1.830 ( 0.000 -0.071 0.000) 0.071 1.932 ( 0.000 6.991 0.000) 6.991 2.104 ( 0.000 4.355 0.000) 4.355 2.168 ( 0.000 5.923 0.000) 5.923 2.225 ( 0.000 4.700 0.000) 4.700 2.256 ( 0.000 -4.831 0.000) 4.831 2.263 ( 0.000 5.131 0.000) 5.131 2.402 ( 0.000 1.908 0.000) 1.908 2.533 ( 0.000 -8.051 0.000) 8.051 2.571 ( 0.000 15.030 0.000) 15.030 2.585 ( 0.000 8.786 0.000) 8.786 2.683 ( 0.000 0.225 0.000) 0.225 2.742 ( 0.000 -3.861 0.000) 3.861 2.837 ( 0.000 8.964 0.000) 8.964 2.896 ( 0.000 2.801 0.000) 2.801 2.990 ( 0.000 -3.076 0.000) 3.076 3.028 ( 0.000 -0.699 0.000) 0.699 3.051 ( 0.000 -5.512 0.000) 5.512 3.227 ( 0.000 5.645 0.000) 5.645 3.233 ( 0.000 13.033 0.000) 13.033 3.309 ( 0.000 7.808 0.000) 7.808 3.374 ( 0.000 2.309 0.000) 2.309 3.519 ( 0.000 -7.618 0.000) 7.618 3.585 ( 0.000 -3.651 0.000) 3.651 3.737 ( 0.000 2.311 0.000) 2.311 3.779 ( 0.000 6.312 0.000) 6.312 3.821 ( 0.000 -2.668 0.000) 2.668 3.930 ( 0.000 2.107 0.000) 2.107 3.947 ( 0.000 4.330 0.000) 4.330 4.032 ( 0.000 8.917 0.000) 8.917 4.161 ( 0.000 0.362 0.000) 0.362 4.287 ( 0.000 4.751 0.000) 4.751 4.308 ( 0.000 3.313 0.000) 3.313 4.635 ( 0.000 -0.387 0.000) 0.387 4.649 ( 0.000 -11.608 0.000) 11.608 4.660 ( 0.000 -1.564 0.000) 1.564 4.692 ( 0.000 -10.367 0.000) 10.367 5.025 ( 0.000 1.895 0.000) 1.895 5.215 ( 0.000 6.213 0.000) 6.213 5.230 ( 0.000 6.834 0.000) 6.834 5.241 ( 0.000 0.438 0.000) 0.438 5.322 ( 0.000 -5.686 0.000) 5.686 6.054 ( 0.000 7.800 0.000) 7.800 6.069 ( 0.000 6.899 0.000) 6.899 6.364 ( 0.000 -1.555 0.000) 1.555 6.368 ( 0.000 -2.058 0.000) 2.058 6.407 ( 0.000 2.662 0.000) 2.662 6.458 ( 0.000 6.108 0.000) 6.108 6.543 ( 0.000 -0.626 0.000) 0.626 6.666 ( 0.000 -0.059 0.000) 0.059 7.071 ( 0.000 0.013 0.000) 0.013 7.126 ( 0.000 -2.548 0.000) 2.548 7.139 ( 0.000 -2.542 0.000) 2.542 7.328 ( 0.000 -5.846 0.000) 5.846 ======================= Grid point 29 (18/56) ======================= q-point: ( 0.17 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( -0.462 12.527 0.000) 12.536 1.390 ( -3.805 11.403 0.000) 12.022 1.493 ( -4.049 8.302 0.000) 9.237 1.567 ( -0.123 7.535 0.000) 7.536 1.583 ( 0.766 10.703 0.000) 10.730 1.604 ( 1.540 7.770 0.000) 7.922 1.801 ( -2.666 2.367 0.000) 3.565 1.897 ( -3.295 6.704 0.000) 7.470 2.061 ( -3.752 5.571 0.000) 6.717 2.169 ( 0.424 4.999 0.000) 5.017 2.221 ( -0.271 6.105 0.000) 6.111 2.234 ( -2.649 -2.419 0.000) 3.587 2.286 ( 1.893 4.536 0.000) 4.915 2.407 ( -1.365 -3.159 0.000) 3.441 2.529 ( 2.146 -4.311 0.000) 4.816 2.572 ( 0.772 5.422 0.000) 5.477 2.640 ( 4.375 13.081 0.000) 13.794 2.697 ( 2.129 -1.263 0.000) 2.475 2.798 ( 5.160 -2.075 0.000) 5.561 2.824 ( -2.740 6.739 0.000) 7.275 2.889 ( -0.459 0.735 0.000) 0.867 3.011 ( 2.114 -1.714 0.000) 2.721 3.081 ( 3.139 -4.741 0.000) 5.686 3.101 ( 7.021 -1.898 0.000) 7.274 3.205 ( -1.455 11.110 0.000) 11.205 3.257 ( 1.182 0.226 0.000) 1.203 3.332 ( 3.366 14.149 0.000) 14.544 3.397 ( 1.844 2.151 0.000) 2.833 3.540 ( 1.371 -7.370 0.000) 7.497 3.586 ( 0.180 -3.148 0.000) 3.153 3.708 ( -2.417 3.535 0.000) 4.282 3.777 ( -1.649 6.706 0.000) 6.905 3.843 ( 2.437 -1.328 0.000) 2.775 3.947 ( 0.935 5.648 0.000) 5.725 3.965 ( 3.003 1.085 0.000) 3.193 4.032 ( 0.110 5.612 0.000) 5.613 4.154 ( -0.629 0.137 0.000) 0.644 4.251 ( -3.506 3.644 0.000) 5.057 4.323 ( 1.607 3.347 0.000) 3.713 4.483 ( -9.514 -5.852 0.000) 11.170 4.539 ( -6.758 -4.101 0.000) 7.905 4.712 ( -1.760 -7.303 0.000) 7.512 4.766 ( 2.174 -11.264 0.000) 11.472 4.934 ( -7.366 3.507 0.000) 8.158 5.103 ( -2.389 10.026 0.000) 10.307 5.221 ( 2.307 0.840 0.000) 2.455 5.387 ( 3.844 2.038 0.000) 4.351 5.407 ( 7.582 2.837 0.000) 8.095 6.071 ( 1.427 6.556 0.000) 6.710 6.074 ( 0.235 6.653 0.000) 6.657 6.362 ( -0.242 -1.855 0.000) 1.871 6.363 ( -0.439 -1.179 0.000) 1.258 6.396 ( -0.076 2.545 0.000) 2.546 6.474 ( 0.805 4.474 0.000) 4.546 6.517 ( -2.250 0.328 0.000) 2.274 6.633 ( -3.105 0.604 0.000) 3.163 7.067 ( -0.392 -0.034 0.000) 0.393 7.088 ( -1.891 -1.925 0.000) 2.698 7.187 ( 2.788 -3.462 0.000) 4.445 7.318 ( -1.006 -5.658 0.000) 5.747 ======================= Grid point 30 (19/56) ======================= q-point: ( 0.33 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -3.884 12.461 0.000) 13.052 1.321 ( -3.901 8.299 0.000) 9.170 1.460 ( 0.687 12.166 0.000) 12.185 1.537 ( -2.446 10.260 0.000) 10.548 1.621 ( 2.152 9.650 0.000) 9.887 1.631 ( 1.152 8.574 0.000) 8.651 1.755 ( -1.247 6.108 0.000) 6.234 1.827 ( -3.604 5.974 0.000) 6.977 2.005 ( -1.240 5.272 0.000) 5.416 2.141 ( -5.950 -0.408 0.000) 5.964 2.183 ( 1.113 3.560 0.000) 3.730 2.228 ( -0.016 8.136 0.000) 8.136 2.319 ( 1.348 4.231 0.000) 4.441 2.357 ( -2.429 -4.462 0.000) 5.080 2.592 ( 1.448 1.764 0.000) 2.282 2.615 ( 4.687 -2.123 0.000) 5.145 2.721 ( 2.887 9.712 0.000) 10.132 2.748 ( -2.971 2.751 0.000) 4.049 2.766 ( 3.517 -1.365 0.000) 3.773 2.879 ( -0.316 -2.578 0.000) 2.597 2.915 ( 6.248 -2.158 0.000) 6.610 3.051 ( 1.243 -0.648 0.000) 1.402 3.135 ( 2.538 -3.550 0.000) 4.363 3.185 ( -0.532 2.232 0.000) 2.295 3.253 ( 7.021 -3.548 0.000) 7.866 3.287 ( 2.222 7.248 0.000) 7.581 3.415 ( 4.108 11.143 0.000) 11.877 3.428 ( 1.254 3.415 0.000) 3.638 3.533 ( -0.872 -3.480 0.000) 3.588 3.620 ( 2.365 -3.200 0.000) 3.980 3.652 ( -3.401 3.256 0.000) 4.709 3.705 ( -4.965 8.797 0.000) 10.101 3.895 ( 2.415 -1.122 0.000) 2.663 3.965 ( -0.357 2.220 0.000) 2.248 4.027 ( 3.324 0.603 0.000) 3.378 4.062 ( 2.965 3.951 0.000) 4.939 4.148 ( 0.616 -0.107 0.000) 0.625 4.177 ( -3.418 1.101 0.000) 3.591 4.307 ( -7.571 -3.809 0.000) 8.475 4.372 ( 3.302 1.466 0.000) 3.613 4.403 ( -7.232 -2.144 0.000) 7.544 4.613 ( -7.465 -6.231 0.000) 9.724 4.745 ( -2.171 -10.281 0.000) 10.508 4.804 ( -5.654 1.996 0.000) 5.996 5.159 ( 6.308 11.605 0.000) 13.208 5.297 ( 3.840 2.379 0.000) 4.517 5.426 ( 0.915 6.226 0.000) 6.293 5.501 ( 1.868 3.789 0.000) 4.225 6.070 ( -0.436 6.485 0.000) 6.500 6.087 ( -0.130 5.813 0.000) 5.815 6.358 ( 0.213 -2.499 0.000) 2.508 6.367 ( 0.772 -2.047 0.000) 2.187 6.414 ( 2.028 2.575 0.000) 3.277 6.478 ( -0.263 3.062 0.000) 3.073 6.482 ( -1.179 1.500 0.000) 1.908 6.561 ( -4.285 1.540 0.000) 4.553 7.057 ( -0.542 -0.209 0.000) 0.581 7.060 ( -1.023 -1.268 0.000) 1.629 7.233 ( 2.033 -4.241 0.000) 4.703 7.294 ( -1.406 -5.222 0.000) 5.408 ======================= Grid point 31 (20/56) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -0.481 10.454 0.000) 10.465 1.272 ( 0.481 10.454 0.000) 10.465 1.491 ( -2.189 11.680 0.000) 11.883 1.491 ( 2.189 11.680 0.000) 11.883 1.641 ( -0.072 9.944 0.000) 9.944 1.641 ( 0.072 9.944 0.000) 9.944 1.769 ( -2.299 6.272 0.000) 6.680 1.769 ( 2.299 6.272 0.000) 6.680 2.035 ( -4.308 2.863 0.000) 5.173 2.035 ( 4.308 2.863 0.000) 5.173 2.211 ( -1.536 4.040 0.000) 4.322 2.211 ( 1.536 4.040 0.000) 4.322 2.334 ( -0.416 1.527 0.000) 1.583 2.334 ( 0.416 1.527 0.000) 1.583 2.631 ( -2.316 -0.500 0.000) 2.369 2.631 ( 2.316 -0.500 0.000) 2.369 2.731 ( -1.190 6.860 0.000) 6.962 2.731 ( 1.190 6.860 0.000) 6.962 2.845 ( -3.371 -5.121 0.000) 6.131 2.845 ( 3.371 -5.121 0.000) 6.131 3.026 ( -4.149 -1.318 0.000) 4.354 3.026 ( 4.149 -1.318 0.000) 4.354 3.172 ( -1.203 -1.919 0.000) 2.264 3.172 ( 1.203 -1.919 0.000) 2.264 3.322 ( -0.075 2.191 0.000) 2.193 3.322 ( 0.075 2.191 0.000) 2.193 3.446 ( -0.530 4.096 0.000) 4.130 3.446 ( 0.530 4.096 0.000) 4.130 3.570 ( -4.616 5.989 0.000) 7.561 3.570 ( 4.616 5.989 0.000) 7.561 3.647 ( -0.982 0.684 0.000) 1.196 3.647 ( 0.982 0.684 0.000) 1.196 3.937 ( -2.168 -1.071 0.000) 2.418 3.937 ( 2.168 -1.071 0.000) 2.418 4.081 ( -1.430 1.915 0.000) 2.390 4.081 ( 1.430 1.915 0.000) 2.390 4.149 ( -1.022 -2.905 0.000) 3.080 4.149 ( 1.022 -2.905 0.000) 3.080 4.278 ( -5.155 2.621 0.000) 5.783 4.278 ( 5.155 2.621 0.000) 5.783 4.468 ( -6.815 -2.409 0.000) 7.228 4.468 ( 6.815 -2.409 0.000) 7.228 4.735 ( -1.473 -4.472 0.000) 4.708 4.735 ( 1.473 -4.472 0.000) 4.708 5.280 ( -5.162 8.745 0.000) 10.155 5.280 ( 5.162 8.745 0.000) 10.155 5.478 ( -3.573 4.287 0.000) 5.580 5.478 ( 3.573 4.287 0.000) 5.580 6.072 ( -0.836 6.400 0.000) 6.455 6.072 ( 0.836 6.400 0.000) 6.455 6.371 ( -0.580 -3.100 0.000) 3.154 6.371 ( 0.580 -3.100 0.000) 3.154 6.467 ( -1.414 1.850 0.000) 2.328 6.467 ( 1.414 1.850 0.000) 2.328 6.482 ( -2.810 2.756 0.000) 3.936 6.482 ( 2.810 2.756 0.000) 3.936 7.050 ( -0.030 -0.614 0.000) 0.614 7.050 ( 0.030 -0.614 0.000) 0.614 7.266 ( -1.514 -4.750 0.000) 4.985 7.266 ( 1.514 -4.750 0.000) 4.985 ======================= Grid point 35 (21/56) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 0.000 5.934 0.000) 5.934 1.580 ( 0.000 5.940 0.000) 5.940 1.636 ( 0.000 2.011 0.000) 2.011 1.666 ( 0.000 2.822 0.000) 2.822 1.762 ( 0.000 10.147 0.000) 10.147 1.774 ( 0.000 9.159 0.000) 9.159 1.815 ( 0.000 -0.082 0.000) 0.082 2.008 ( 0.000 1.348 0.000) 1.348 2.139 ( 0.000 -5.714 0.000) 5.714 2.190 ( 0.000 4.606 0.000) 4.606 2.291 ( 0.000 6.525 0.000) 6.525 2.318 ( 0.000 1.997 0.000) 1.997 2.372 ( 0.000 5.864 0.000) 5.864 2.414 ( 0.000 -2.407 0.000) 2.407 2.445 ( 0.000 2.391 0.000) 2.391 2.603 ( 0.000 -7.225 0.000) 7.225 2.690 ( 0.000 0.517 0.000) 0.517 2.747 ( 0.000 7.848 0.000) 7.848 2.826 ( 0.000 10.189 0.000) 10.189 2.895 ( 0.000 -5.012 0.000) 5.012 2.943 ( 0.000 -3.385 0.000) 3.385 2.979 ( 0.000 3.762 0.000) 3.762 2.981 ( 0.000 -3.765 0.000) 3.765 3.053 ( 0.000 9.302 0.000) 9.302 3.211 ( 0.000 -2.822 0.000) 2.822 3.358 ( 0.000 -6.735 0.000) 6.735 3.383 ( 0.000 -3.368 0.000) 3.368 3.383 ( 0.000 -1.508 0.000) 1.508 3.532 ( 0.000 14.510 0.000) 14.510 3.620 ( 0.000 6.814 0.000) 6.814 3.791 ( 0.000 3.026 0.000) 3.026 3.794 ( 0.000 0.004 0.000) 0.004 3.876 ( 0.000 3.200 0.000) 3.200 3.994 ( 0.000 3.158 0.000) 3.158 4.021 ( 0.000 3.513 0.000) 3.513 4.114 ( 0.000 0.198 0.000) 0.198 4.241 ( 0.000 6.590 0.000) 6.590 4.358 ( 0.000 0.983 0.000) 0.983 4.386 ( 0.000 3.834 0.000) 3.834 4.464 ( 0.000 -6.690 0.000) 6.690 4.534 ( 0.000 -8.272 0.000) 8.272 4.548 ( 0.000 -1.837 0.000) 1.837 4.553 ( 0.000 -7.822 0.000) 7.822 5.006 ( 0.000 -4.877 0.000) 4.877 5.284 ( 0.000 1.341 0.000) 1.341 5.300 ( 0.000 4.257 0.000) 4.257 5.301 ( 0.000 2.844 0.000) 2.844 5.336 ( 0.000 3.979 0.000) 3.979 6.186 ( 0.000 5.137 0.000) 5.137 6.192 ( 0.000 6.201 0.000) 6.201 6.335 ( 0.000 -1.411 0.000) 1.411 6.341 ( 0.000 -0.875 0.000) 0.875 6.467 ( 0.000 3.367 0.000) 3.367 6.542 ( 0.000 2.584 0.000) 2.584 6.544 ( 0.000 0.711 0.000) 0.711 6.655 ( 0.000 -1.265 0.000) 1.265 7.074 ( 0.000 0.443 0.000) 0.443 7.087 ( 0.000 -1.396 0.000) 1.396 7.100 ( 0.000 -1.504 0.000) 1.504 7.222 ( 0.000 -4.968 0.000) 4.968 ======================= Grid point 36 (22/56) ======================= q-point: ( 0.17 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( -3.391 5.313 0.000) 6.303 1.555 ( -2.391 6.192 0.000) 6.638 1.636 ( 0.151 4.559 0.000) 4.561 1.672 ( 0.408 3.023 0.000) 3.050 1.763 ( 0.747 8.020 0.000) 8.055 1.785 ( 1.194 9.453 0.000) 9.528 1.846 ( 2.124 3.373 0.000) 3.987 1.984 ( -2.145 2.494 0.000) 3.290 2.143 ( -0.158 -4.949 0.000) 4.952 2.164 ( -3.139 5.251 0.000) 6.117 2.286 ( -0.977 5.847 0.000) 5.928 2.301 ( -2.541 -3.924 0.000) 4.675 2.372 ( 1.085 4.831 0.000) 4.952 2.373 ( -0.765 5.366 0.000) 5.421 2.492 ( 3.392 -0.062 0.000) 3.392 2.591 ( -0.733 -3.323 0.000) 3.403 2.688 ( 0.046 0.390 0.000) 0.392 2.792 ( 3.748 3.198 0.000) 4.927 2.847 ( 1.869 9.076 0.000) 9.267 2.899 ( -3.343 -2.381 0.000) 4.104 2.933 ( -3.668 2.244 0.000) 4.300 2.948 ( 3.611 -3.203 0.000) 4.827 3.003 ( 2.656 -3.441 0.000) 4.347 3.096 ( 3.802 3.645 0.000) 5.267 3.208 ( -1.867 -2.464 0.000) 3.091 3.348 ( -2.039 -3.037 0.000) 3.658 3.354 ( 0.309 -7.600 0.000) 7.606 3.391 ( 0.495 -1.849 0.000) 1.914 3.572 ( 2.957 11.169 0.000) 11.554 3.661 ( 4.076 8.575 0.000) 9.495 3.789 ( -0.390 3.807 0.000) 3.827 3.832 ( 3.151 0.439 0.000) 3.181 3.866 ( -1.560 2.190 0.000) 2.689 4.010 ( 1.523 2.456 0.000) 2.890 4.028 ( 0.602 3.667 0.000) 3.717 4.112 ( -0.145 1.375 0.000) 1.383 4.215 ( -2.036 5.601 0.000) 5.959 4.291 ( -5.935 -0.438 0.000) 5.951 4.361 ( -4.439 -1.607 0.000) 4.721 4.410 ( -1.977 1.075 0.000) 2.251 4.444 ( -6.106 -5.948 0.000) 8.524 4.552 ( -0.770 -9.925 0.000) 9.955 4.557 ( -1.776 -3.750 0.000) 4.150 4.946 ( -5.976 -3.786 0.000) 7.074 5.276 ( 4.101 5.093 0.000) 6.539 5.286 ( 2.496 8.269 0.000) 8.638 5.434 ( 7.515 1.571 0.000) 7.677 5.459 ( 7.725 1.910 0.000) 7.958 6.187 ( -0.081 4.991 0.000) 4.991 6.189 ( -0.210 5.498 0.000) 5.502 6.333 ( -0.236 -1.451 0.000) 1.470 6.334 ( -0.724 -1.055 0.000) 1.280 6.455 ( -0.769 3.192 0.000) 3.284 6.531 ( -1.233 1.018 0.000) 1.599 6.539 ( -0.488 1.999 0.000) 2.057 6.631 ( -2.349 -0.952 0.000) 2.535 7.064 ( -1.174 -0.545 0.000) 1.294 7.070 ( -0.394 0.474 0.000) 0.617 7.129 ( 1.771 -2.506 0.000) 3.069 7.215 ( -0.659 -4.800 0.000) 4.845 ======================= Grid point 37 (23/56) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( -2.101 7.413 0.000) 7.705 1.502 ( -2.842 7.722 0.000) 8.228 1.643 ( 0.588 5.554 0.000) 5.585 1.674 ( -0.378 3.560 0.000) 3.580 1.791 ( 1.891 7.627 0.000) 7.858 1.813 ( 1.330 9.556 0.000) 9.648 1.876 ( 0.994 6.513 0.000) 6.588 1.937 ( -2.604 4.903 0.000) 5.552 2.097 ( -2.595 4.766 0.000) 5.427 2.122 ( -1.843 -1.479 0.000) 2.364 2.242 ( -2.596 -5.039 0.000) 5.668 2.252 ( -2.193 2.687 0.000) 3.468 2.397 ( 2.179 7.158 0.000) 7.483 2.412 ( 2.113 5.386 0.000) 5.786 2.569 ( 4.099 -1.828 0.000) 4.488 2.585 ( 0.219 -1.323 0.000) 1.341 2.697 ( 1.076 -1.144 0.000) 1.570 2.833 ( -2.330 0.632 0.000) 2.414 2.842 ( 0.461 0.713 0.000) 0.849 2.847 ( -3.842 -0.981 0.000) 3.965 2.918 ( 4.330 5.288 0.000) 6.835 3.013 ( 2.147 -3.153 0.000) 3.815 3.063 ( 3.304 -3.540 0.000) 4.842 3.158 ( -2.404 -2.827 0.000) 3.711 3.176 ( 3.991 -2.663 0.000) 4.798 3.297 ( -3.104 -6.707 0.000) 7.390 3.380 ( 1.339 -7.064 0.000) 7.190 3.393 ( -0.220 -4.297 0.000) 4.302 3.637 ( 3.965 10.383 0.000) 11.114 3.743 ( 3.257 8.492 0.000) 9.095 3.769 ( -1.903 5.739 0.000) 6.046 3.812 ( -3.504 1.143 0.000) 3.686 3.880 ( 2.093 0.746 0.000) 2.223 4.015 ( -2.592 4.444 0.000) 5.145 4.048 ( 2.405 1.074 0.000) 2.634 4.114 ( 0.119 1.519 0.000) 1.524 4.179 ( -2.475 2.051 0.000) 3.214 4.185 ( -4.236 -0.308 0.000) 4.247 4.297 ( 0.196 2.263 0.000) 2.271 4.338 ( -3.867 -6.255 0.000) 7.354 4.377 ( -1.515 -1.155 0.000) 1.905 4.498 ( -3.945 -0.836 0.000) 4.033 4.556 ( 2.005 -7.351 0.000) 7.620 4.799 ( -8.885 -3.201 0.000) 9.444 5.378 ( 5.967 9.981 0.000) 11.629 5.400 ( 7.160 6.997 0.000) 10.011 5.538 ( 3.002 4.235 0.000) 5.191 5.573 ( 3.434 2.883 0.000) 4.484 6.178 ( -0.711 4.752 0.000) 4.805 6.185 ( -0.334 4.331 0.000) 4.344 6.317 ( -0.705 -1.629 0.000) 1.775 6.327 ( -0.351 -1.815 0.000) 1.849 6.458 ( 1.282 2.006 0.000) 2.380 6.508 ( -0.985 1.164 0.000) 1.525 6.522 ( -1.077 1.235 0.000) 1.638 6.574 ( -3.402 -0.309 0.000) 3.416 7.049 ( -0.356 0.163 0.000) 0.392 7.060 ( -0.621 0.551 0.000) 0.830 7.159 ( 1.349 -3.387 0.000) 3.646 7.200 ( -0.924 -4.407 0.000) 4.503 ======================= Grid point 38 (24/56) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( -1.050 8.819 0.000) 8.882 1.462 ( 1.050 8.819 0.000) 8.882 1.659 ( -1.007 4.970 0.000) 5.071 1.659 ( 1.007 4.970 0.000) 5.071 1.820 ( -0.755 8.522 0.000) 8.555 1.820 ( 0.755 8.522 0.000) 8.555 1.896 ( -1.519 6.507 0.000) 6.682 1.896 ( 1.519 6.507 0.000) 6.682 2.087 ( -1.259 2.485 0.000) 2.786 2.087 ( 1.259 2.485 0.000) 2.786 2.221 ( -0.527 -1.547 0.000) 1.635 2.221 ( 0.527 -1.547 0.000) 1.635 2.428 ( -0.604 6.553 0.000) 6.580 2.428 ( 0.604 6.553 0.000) 6.580 2.600 ( -0.797 -1.424 0.000) 1.632 2.600 ( 0.797 -1.424 0.000) 1.632 2.756 ( -5.017 -2.780 0.000) 5.735 2.756 ( 5.017 -2.780 0.000) 5.735 2.827 ( -1.123 0.759 0.000) 1.355 2.827 ( 1.123 0.759 0.000) 1.355 3.004 ( -3.261 0.209 0.000) 3.268 3.004 ( 3.261 0.209 0.000) 3.268 3.117 ( -2.280 -3.365 0.000) 4.064 3.117 ( 2.280 -3.365 0.000) 4.064 3.239 ( -2.901 -6.534 0.000) 7.150 3.239 ( 2.901 -6.534 0.000) 7.150 3.392 ( -0.013 -6.739 0.000) 6.739 3.392 ( 0.013 -6.739 0.000) 6.739 3.714 ( -3.737 8.602 0.000) 9.379 3.714 ( 3.737 8.602 0.000) 9.379 3.767 ( -0.783 2.834 0.000) 2.940 3.767 ( 0.783 2.834 0.000) 2.940 3.944 ( -4.261 4.387 0.000) 6.115 3.944 ( 4.261 4.387 0.000) 6.115 4.098 ( -2.448 0.531 0.000) 2.505 4.098 ( 2.448 0.531 0.000) 2.505 4.140 ( -0.247 0.420 0.000) 0.487 4.140 ( 0.247 0.420 0.000) 0.487 4.310 ( -0.107 -1.864 0.000) 1.867 4.310 ( 0.107 -1.864 0.000) 1.867 4.412 ( -4.783 0.356 0.000) 4.796 4.412 ( 4.783 0.356 0.000) 4.796 4.640 ( -6.866 -4.531 0.000) 8.226 4.640 ( 6.866 -4.531 0.000) 8.226 5.466 ( -1.792 9.134 0.000) 9.308 5.466 ( 1.792 9.134 0.000) 9.308 5.578 ( -2.194 4.790 0.000) 5.269 5.578 ( 2.194 4.790 0.000) 5.269 6.175 ( -0.466 4.304 0.000) 4.329 6.175 ( 0.466 4.304 0.000) 4.329 6.317 ( -0.548 -2.292 0.000) 2.356 6.317 ( 0.548 -2.292 0.000) 2.356 6.493 ( -1.253 0.917 0.000) 1.553 6.493 ( 1.253 0.917 0.000) 1.553 6.516 ( -1.613 0.748 0.000) 1.778 6.516 ( 1.613 0.748 0.000) 1.778 7.050 ( -0.386 0.531 0.000) 0.657 7.050 ( 0.386 0.531 0.000) 0.657 7.181 ( -1.016 -3.957 0.000) 4.085 7.181 ( 1.016 -3.957 0.000) 4.085 ======================= Grid point 42 (25/56) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 0.000 1.401 0.000) 1.401 1.645 ( 0.000 -0.391 0.000) 0.391 1.660 ( 0.000 2.510 0.000) 2.510 1.687 ( 0.000 -0.359 0.000) 0.359 1.840 ( 0.000 2.248 0.000) 2.248 1.877 ( 0.000 0.044 0.000) 0.044 1.921 ( 0.000 5.951 0.000) 5.951 2.000 ( 0.000 -2.179 0.000) 2.179 2.119 ( 0.000 5.000 0.000) 5.000 2.246 ( 0.000 -6.344 0.000) 6.344 2.288 ( 0.000 5.538 0.000) 5.538 2.373 ( 0.000 -0.415 0.000) 0.415 2.459 ( 0.000 3.012 0.000) 3.012 2.462 ( 0.000 2.575 0.000) 2.575 2.479 ( 0.000 0.759 0.000) 0.759 2.486 ( 0.000 -2.917 0.000) 2.917 2.713 ( 0.000 2.255 0.000) 2.255 2.787 ( 0.000 -5.261 0.000) 5.261 2.885 ( 0.000 6.482 0.000) 6.482 2.899 ( 0.000 -0.924 0.000) 0.924 2.913 ( 0.000 -2.445 0.000) 2.445 2.982 ( 0.000 -0.794 0.000) 0.794 3.016 ( 0.000 6.223 0.000) 6.223 3.142 ( 0.000 -4.739 0.000) 4.739 3.228 ( 0.000 7.762 0.000) 7.762 3.261 ( 0.000 -2.103 0.000) 2.103 3.285 ( 0.000 -4.288 0.000) 4.288 3.340 ( 0.000 -3.832 0.000) 3.832 3.727 ( 0.000 3.474 0.000) 3.474 3.738 ( 0.000 3.509 0.000) 3.509 3.850 ( 0.000 2.934 0.000) 2.934 3.856 ( 0.000 8.100 0.000) 8.100 3.894 ( 0.000 -1.135 0.000) 1.135 3.994 ( 0.000 -3.939 0.000) 3.939 4.077 ( 0.000 2.092 0.000) 2.092 4.105 ( 0.000 -0.931 0.000) 0.931 4.324 ( 0.000 -1.126 0.000) 1.126 4.324 ( 0.000 2.467 0.000) 2.467 4.378 ( 0.000 -6.474 0.000) 6.474 4.399 ( 0.000 -5.127 0.000) 5.127 4.422 ( 0.000 1.489 0.000) 1.489 4.443 ( 0.000 -0.407 0.000) 0.407 4.657 ( 0.000 10.001 0.000) 10.001 4.857 ( 0.000 -9.728 0.000) 9.728 5.321 ( 0.000 1.595 0.000) 1.595 5.332 ( 0.000 0.487 0.000) 0.487 5.368 ( 0.000 2.325 0.000) 2.325 5.383 ( 0.000 0.820 0.000) 0.820 6.265 ( 0.000 3.007 0.000) 3.007 6.284 ( 0.000 3.272 0.000) 3.272 6.308 ( 0.000 -1.600 0.000) 1.600 6.324 ( 0.000 -1.140 0.000) 1.140 6.528 ( 0.000 2.685 0.000) 2.685 6.561 ( 0.000 -0.495 0.000) 0.495 6.572 ( 0.000 2.088 0.000) 2.088 6.618 ( 0.000 -2.394 0.000) 2.394 7.072 ( 0.000 -0.135 0.000) 0.135 7.079 ( 0.000 -0.727 0.000) 0.727 7.093 ( 0.000 1.618 0.000) 1.618 7.141 ( 0.000 -3.377 0.000) 3.377 ======================= Grid point 43 (26/56) ======================= q-point: ( 0.17 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -1.047 3.409 0.000) 3.566 1.644 ( -1.342 3.270 0.000) 3.535 1.660 ( 0.882 -1.259 0.000) 1.537 1.687 ( -0.078 -1.075 0.000) 1.077 1.861 ( 2.169 3.361 0.000) 4.000 1.909 ( 2.989 -0.253 0.000) 3.000 1.933 ( 1.147 5.605 0.000) 5.721 1.998 ( -0.151 -1.171 0.000) 1.180 2.112 ( -0.679 3.451 0.000) 3.517 2.210 ( -3.246 -5.036 0.000) 5.992 2.263 ( -2.539 5.051 0.000) 5.654 2.339 ( -3.376 -1.385 0.000) 3.649 2.467 ( 1.686 4.222 0.000) 4.546 2.472 ( 1.490 3.515 0.000) 3.818 2.499 ( 1.941 0.187 0.000) 1.950 2.524 ( 2.413 -2.470 0.000) 3.453 2.714 ( 0.056 2.542 0.000) 2.543 2.795 ( 0.238 -5.678 0.000) 5.683 2.872 ( -1.347 4.277 0.000) 4.484 2.911 ( 1.495 -0.654 0.000) 1.632 2.934 ( 2.228 -2.942 0.000) 3.691 2.937 ( -4.545 -1.794 0.000) 4.887 3.021 ( 1.344 8.724 0.000) 8.826 3.160 ( 0.039 -3.794 0.000) 3.794 3.217 ( -0.954 6.932 0.000) 6.997 3.222 ( -2.678 -4.012 0.000) 4.824 3.246 ( -3.294 -5.032 0.000) 6.014 3.331 ( -1.086 -4.552 0.000) 4.680 3.756 ( 2.282 5.074 0.000) 5.564 3.777 ( 3.649 2.499 0.000) 4.423 3.841 ( -1.050 1.971 0.000) 2.234 3.873 ( -2.123 -1.071 0.000) 2.378 3.890 ( 2.820 6.488 0.000) 7.074 4.007 ( 1.208 -3.529 0.000) 3.730 4.091 ( 1.257 2.735 0.000) 3.010 4.122 ( 1.387 -0.348 0.000) 1.430 4.256 ( -5.362 -0.976 0.000) 5.450 4.283 ( -3.476 2.128 0.000) 4.075 4.304 ( -6.208 -5.986 0.000) 8.624 4.343 ( -3.836 -2.878 0.000) 4.796 4.416 ( -1.879 0.496 0.000) 1.944 4.443 ( 0.668 -0.997 0.000) 1.200 4.637 ( -2.290 8.794 0.000) 9.088 4.817 ( -4.310 -8.751 0.000) 9.755 5.375 ( 6.461 4.406 0.000) 7.820 5.412 ( 5.136 4.699 0.000) 6.962 5.434 ( 7.842 -1.559 0.000) 7.995 5.468 ( 6.846 -1.122 0.000) 6.937 6.264 ( -0.227 2.919 0.000) 2.927 6.275 ( -0.935 3.195 0.000) 3.329 6.305 ( -0.298 -1.574 0.000) 1.602 6.315 ( -0.936 -1.224 0.000) 1.541 6.514 ( -1.258 2.689 0.000) 2.969 6.550 ( -1.146 -0.791 0.000) 1.393 6.558 ( -1.308 1.869 0.000) 2.281 6.599 ( -1.855 -2.132 0.000) 2.826 7.066 ( -0.274 0.736 0.000) 0.785 7.089 ( -0.338 1.623 0.000) 1.657 7.089 ( 0.718 -1.643 0.000) 1.793 7.136 ( -0.407 -3.287 0.000) 3.312 ======================= Grid point 44 (27/56) ======================= q-point: ( 0.33 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -0.099 5.607 0.000) 5.608 1.619 ( -1.112 4.673 0.000) 4.803 1.674 ( 0.628 -1.637 0.000) 1.753 1.685 ( -0.104 -1.889 0.000) 1.891 1.914 ( 3.127 5.182 0.000) 6.052 1.957 ( 1.105 4.868 0.000) 4.992 1.971 ( 2.668 1.087 0.000) 2.881 1.996 ( -0.069 0.792 0.000) 0.795 2.102 ( 0.205 0.712 0.000) 0.741 2.154 ( -1.828 -3.748 0.000) 4.170 2.195 ( -4.262 4.763 0.000) 6.392 2.261 ( -4.595 -1.720 0.000) 4.906 2.512 ( 2.437 4.148 0.000) 4.811 2.514 ( 2.710 4.405 0.000) 5.172 2.550 ( 3.245 -0.514 0.000) 3.286 2.564 ( 1.826 -1.114 0.000) 2.138 2.712 ( -0.287 2.419 0.000) 2.436 2.783 ( -0.982 -4.423 0.000) 4.531 2.830 ( -3.814 -0.152 0.000) 3.817 2.838 ( -4.832 -0.659 0.000) 4.877 2.960 ( 3.284 -1.008 0.000) 3.436 2.992 ( 3.522 -3.639 0.000) 5.064 3.047 ( 0.558 6.685 0.000) 6.708 3.111 ( -3.161 -1.334 0.000) 3.431 3.172 ( -2.458 -4.143 0.000) 4.817 3.197 ( -1.183 4.223 0.000) 4.386 3.231 ( 1.275 -7.666 0.000) 7.772 3.297 ( -2.234 -5.432 0.000) 5.873 3.796 ( 1.467 4.429 0.000) 4.665 3.807 ( -2.279 0.896 0.000) 2.449 3.818 ( -0.684 1.100 0.000) 1.295 3.831 ( -1.727 -0.489 0.000) 1.794 3.952 ( 4.180 5.024 0.000) 6.535 4.034 ( 1.825 -2.836 0.000) 3.373 4.093 ( -1.890 3.205 0.000) 3.720 4.132 ( -0.903 -0.359 0.000) 0.971 4.180 ( -2.195 0.466 0.000) 2.244 4.222 ( -0.798 -4.171 0.000) 4.247 4.223 ( -2.614 3.063 0.000) 4.027 4.290 ( -1.811 -3.452 0.000) 3.898 4.398 ( 1.416 3.808 0.000) 4.063 4.467 ( 2.450 -3.236 0.000) 4.059 4.569 ( -4.632 6.358 0.000) 7.867 4.700 ( -7.486 -6.461 0.000) 9.888 5.521 ( 7.414 4.861 0.000) 8.866 5.530 ( 6.086 5.600 0.000) 8.270 5.574 ( 5.800 -0.505 0.000) 5.822 5.593 ( 5.232 -1.034 0.000) 5.333 6.252 ( -0.906 2.903 0.000) 3.041 6.254 ( -1.073 2.733 0.000) 2.936 6.291 ( -1.287 -1.343 0.000) 1.860 6.295 ( -0.796 -1.696 0.000) 1.874 6.495 ( -0.307 1.878 0.000) 1.903 6.524 ( -1.202 -0.887 0.000) 1.494 6.529 ( -1.510 1.185 0.000) 1.919 6.555 ( -2.523 -1.376 0.000) 2.874 7.065 ( 0.149 1.446 0.000) 1.454 7.081 ( -0.523 1.665 0.000) 1.745 7.103 ( 0.675 -2.456 0.000) 2.547 7.127 ( -0.586 -3.095 0.000) 3.150 ======================= Grid point 45 (28/56) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -0.459 5.841 0.000) 5.859 1.604 ( 0.459 5.841 0.000) 5.859 1.683 ( -0.223 -1.941 0.000) 1.954 1.683 ( 0.223 -1.941 0.000) 1.954 1.962 ( -1.136 5.465 0.000) 5.582 1.962 ( 1.136 5.465 0.000) 5.582 1.992 ( -0.291 2.561 0.000) 2.577 1.992 ( 0.291 2.561 0.000) 2.577 2.128 ( -2.165 1.730 0.000) 2.771 2.128 ( 2.165 1.730 0.000) 2.771 2.173 ( -4.000 -3.050 0.000) 5.030 2.173 ( 4.000 -3.050 0.000) 5.030 2.544 ( -0.237 4.648 0.000) 4.654 2.544 ( 0.237 4.648 0.000) 4.654 2.589 ( -0.209 -0.422 0.000) 0.471 2.589 ( 0.209 -0.422 0.000) 0.471 2.733 ( -3.759 0.899 0.000) 3.865 2.733 ( 3.759 0.899 0.000) 3.865 2.785 ( -1.542 -3.701 0.000) 4.010 2.785 ( 1.542 -3.701 0.000) 4.010 3.020 ( -2.814 0.574 0.000) 2.872 3.020 ( 2.814 0.574 0.000) 2.872 3.057 ( -3.096 -3.075 0.000) 4.364 3.057 ( 3.096 -3.075 0.000) 4.364 3.168 ( -1.545 1.374 0.000) 2.067 3.168 ( 1.545 1.374 0.000) 2.067 3.259 ( -1.663 -6.483 0.000) 6.693 3.259 ( 1.663 -6.483 0.000) 6.693 3.787 ( -0.739 1.422 0.000) 1.603 3.787 ( 0.739 1.422 0.000) 1.603 3.811 ( -0.424 0.593 0.000) 0.730 3.811 ( 0.424 0.593 0.000) 0.730 4.032 ( -3.866 3.529 0.000) 5.234 4.032 ( 3.866 3.529 0.000) 5.234 4.088 ( -3.337 -1.933 0.000) 3.857 4.088 ( 3.337 -1.933 0.000) 3.857 4.178 ( -1.711 3.901 0.000) 4.260 4.178 ( 1.711 3.901 0.000) 4.260 4.250 ( -2.431 -3.194 0.000) 4.014 4.250 ( 2.431 -3.194 0.000) 4.014 4.472 ( -5.205 4.225 0.000) 6.704 4.472 ( 5.205 4.225 0.000) 6.704 4.556 ( -6.841 -4.325 0.000) 8.093 4.556 ( 6.841 -4.325 0.000) 8.093 5.602 ( -0.268 4.479 0.000) 4.487 5.602 ( 0.268 4.479 0.000) 4.487 5.636 ( -0.882 0.846 0.000) 1.223 5.636 ( 0.882 0.846 0.000) 1.223 6.241 ( -0.066 2.607 0.000) 2.608 6.241 ( 0.066 2.607 0.000) 2.608 6.280 ( -0.336 -1.712 0.000) 1.745 6.280 ( 0.336 -1.712 0.000) 1.745 6.506 ( -1.083 0.577 0.000) 1.227 6.506 ( 1.083 0.577 0.000) 1.227 6.517 ( -0.850 -0.442 0.000) 0.958 6.517 ( 0.850 -0.442 0.000) 0.958 7.071 ( -0.462 1.690 0.000) 1.752 7.071 ( 0.462 1.690 0.000) 1.752 7.115 ( -0.620 -2.870 0.000) 2.936 7.115 ( 0.620 -2.870 0.000) 2.936 ======================= Grid point 91 (29/56) ======================= 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 0.000 0.000 16.212) 16.212 0.411 ( 0.000 0.000 17.097) 17.097 0.718 ( 0.000 0.000 15.463) 15.463 0.733 ( 0.000 0.000 0.652) 0.652 0.757 ( 0.000 0.000 -12.315) 12.315 1.231 ( 0.000 0.000 7.473) 7.473 1.302 ( 0.000 0.000 -19.178) 19.178 1.409 ( 0.000 0.000 -7.134) 7.134 1.663 ( 0.000 0.000 4.582) 4.582 1.679 ( 0.000 0.000 7.764) 7.764 1.683 ( 0.000 0.000 0.050) 0.050 1.684 ( 0.000 0.000 -0.027) 0.027 1.756 ( 0.000 0.000 -2.987) 2.987 1.847 ( 0.000 0.000 -5.840) 5.840 2.323 ( 0.000 0.000 -3.035) 3.035 2.334 ( 0.000 0.000 -3.362) 3.362 2.609 ( 0.000 0.000 4.637) 4.637 2.632 ( 0.000 0.000 3.658) 3.658 2.642 ( 0.000 0.000 0.062) 0.062 2.643 ( 0.000 0.000 -0.016) 0.016 2.956 ( 0.000 0.000 4.988) 4.988 2.990 ( 0.000 0.000 0.391) 0.391 3.001 ( 0.000 0.000 -0.486) 0.486 3.024 ( 0.000 0.000 -0.379) 0.379 3.070 ( 0.000 0.000 2.924) 2.924 3.209 ( 0.000 0.000 -8.206) 8.206 3.343 ( 0.000 0.000 1.636) 1.636 3.397 ( 0.000 0.000 -2.779) 2.779 3.434 ( 0.000 0.000 2.075) 2.075 3.502 ( 0.000 0.000 -3.798) 3.798 3.693 ( 0.000 0.000 4.942) 4.942 3.717 ( 0.000 0.000 4.352) 4.352 3.800 ( 0.000 0.000 -2.642) 2.642 3.805 ( 0.000 0.000 -2.694) 2.694 3.865 ( 0.000 0.000 0.064) 0.064 3.867 ( 0.000 0.000 -0.038) 0.038 3.930 ( 0.000 0.000 1.075) 1.075 3.979 ( 0.000 0.000 -4.201) 4.201 4.178 ( 0.000 0.000 2.569) 2.569 4.232 ( 0.000 0.000 -2.168) 2.168 4.721 ( 0.000 0.000 0.141) 0.141 4.725 ( 0.000 0.000 -0.159) 0.159 4.862 ( 0.000 0.000 6.603) 6.603 4.878 ( 0.000 0.000 6.754) 6.754 5.007 ( 0.000 0.000 -5.019) 5.019 5.047 ( 0.000 0.000 -7.282) 7.282 5.402 ( 0.000 0.000 7.154) 7.154 5.462 ( 0.000 0.000 0.447) 0.447 5.473 ( 0.000 0.000 -0.433) 0.433 5.566 ( 0.000 0.000 -6.440) 6.440 5.885 ( 0.000 0.000 2.496) 2.496 5.951 ( 0.000 0.000 -2.828) 2.828 6.508 ( 0.000 0.000 0.555) 0.555 6.520 ( 0.000 0.000 -0.422) 0.422 6.731 ( 0.000 0.000 0.983) 0.983 6.749 ( 0.000 0.000 -0.490) 0.490 7.319 ( 0.000 0.000 2.644) 2.644 7.378 ( 0.000 0.000 -2.004) 2.004 7.653 ( 0.000 0.000 0.163) 0.163 7.662 ( 0.000 0.000 -0.545) 0.545 ======================= Grid point 92 (30/56) ======================= q-point: ( 0.17 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 6.540 0.000 12.485) 14.094 0.577 ( 14.619 0.000 11.352) 18.509 0.750 ( 2.524 0.000 -13.084) 13.325 0.840 ( 8.007 0.000 -10.035) 12.837 0.907 ( 15.214 0.000 21.423) 26.276 1.157 ( -6.740 0.000 7.899) 10.384 1.304 ( -2.083 0.000 -9.620) 9.843 1.377 ( -1.129 0.000 -9.755) 9.820 1.629 ( -4.196 0.000 0.154) 4.199 1.635 ( -4.457 0.000 -0.255) 4.464 1.722 ( 4.743 0.000 4.068) 6.249 1.759 ( 8.725 0.000 2.217) 9.002 1.805 ( 4.371 0.000 -2.691) 5.133 1.895 ( 2.269 0.000 -8.359) 8.661 2.303 ( -2.544 0.000 -1.003) 2.735 2.325 ( 0.171 0.000 -3.117) 3.122 2.503 ( -11.037 0.000 0.549) 11.050 2.517 ( -11.097 0.000 -0.593) 11.113 2.588 ( -2.876 0.000 6.633) 7.229 2.665 ( 1.460 0.000 -0.137) 1.466 2.890 ( -4.104 0.000 8.867) 9.770 3.036 ( 1.054 0.000 0.987) 1.444 3.058 ( 1.052 0.000 0.434) 1.138 3.091 ( 8.470 0.000 0.989) 8.528 3.117 ( 8.727 0.000 -1.049) 8.789 3.140 ( -4.729 0.000 -10.212) 11.254 3.388 ( 0.395 0.000 4.390) 4.408 3.430 ( -0.342 0.000 2.128) 2.155 3.449 ( 1.385 0.000 0.132) 1.391 3.499 ( -0.425 0.000 -3.749) 3.773 3.566 ( -7.066 0.000 1.946) 7.329 3.612 ( -6.262 0.000 -0.811) 6.314 3.697 ( -2.124 0.000 3.957) 4.491 3.763 ( -4.050 0.000 -1.592) 4.351 3.809 ( -4.847 0.000 0.333) 4.858 3.825 ( -3.078 0.000 -1.019) 3.243 3.978 ( 4.246 0.000 5.474) 6.928 4.128 ( 3.936 0.000 -3.972) 5.592 4.210 ( 0.933 0.000 0.693) 1.162 4.353 ( 5.987 0.000 -11.398) 12.874 4.804 ( 7.831 0.000 0.218) 7.834 4.809 ( 7.977 0.000 -0.227) 7.980 4.855 ( 1.705 0.000 7.605) 7.794 4.957 ( 3.665 0.000 2.839) 4.636 5.076 ( 7.050 0.000 -2.999) 7.661 5.146 ( 6.719 0.000 -6.763) 9.533 5.359 ( -3.797 0.000 9.126) 9.885 5.430 ( -3.344 0.000 0.441) 3.372 5.441 ( -3.362 0.000 -0.427) 3.389 5.613 ( 3.873 0.000 -14.099) 14.621 5.903 ( 2.662 0.000 1.898) 3.269 5.997 ( 3.935 0.000 -4.988) 6.353 6.491 ( -1.638 0.000 0.554) 1.729 6.501 ( -1.803 0.000 -0.296) 1.827 6.723 ( -1.118 0.000 1.340) 1.745 6.729 ( -1.688 0.000 1.256) 2.104 7.290 ( -2.672 0.000 2.726) 3.817 7.312 ( -5.975 0.000 3.573) 6.962 7.562 ( -4.515 0.000 3.287) 5.584 7.619 ( -3.090 0.000 -1.421) 3.402 ======================= Grid point 93 (31/56) ======================= 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 10.242 0.000 6.189) 11.967 0.829 ( 5.950 0.000 -10.415) 11.994 0.881 ( 15.841 0.000 5.685) 16.830 0.996 ( -9.444 0.000 6.300) 11.352 1.022 ( 9.815 0.000 -5.555) 11.278 1.123 ( -1.974 0.000 4.132) 4.580 1.251 ( 5.287 0.000 -0.886) 5.361 1.398 ( 1.329 0.000 -6.349) 6.486 1.512 ( -7.767 0.000 0.164) 7.769 1.523 ( -6.982 0.000 -0.595) 7.007 1.853 ( 8.815 0.000 2.869) 9.271 1.914 ( 7.154 0.000 -2.074) 7.448 1.915 ( 4.920 0.000 2.183) 5.383 2.008 ( 12.897 0.000 -5.555) 14.042 2.224 ( -6.114 0.000 4.560) 7.627 2.278 ( -12.110 0.000 0.347) 12.115 2.287 ( -12.179 0.000 -0.381) 12.185 2.336 ( -0.401 0.000 -4.946) 4.963 2.491 ( -5.138 0.000 6.301) 8.130 2.626 ( -5.660 0.000 -4.012) 6.937 2.897 ( 3.831 0.000 8.125) 8.982 3.050 ( -1.670 0.000 2.593) 3.084 3.078 ( 1.925 0.000 -1.455) 2.413 3.106 ( 1.848 0.000 -5.221) 5.539 3.253 ( 7.899 0.000 0.725) 7.932 3.274 ( 7.192 0.000 -0.957) 7.256 3.338 ( -3.778 0.000 6.262) 7.313 3.401 ( -3.865 0.000 4.334) 5.807 3.420 ( -0.860 0.000 2.017) 2.192 3.477 ( -2.227 0.000 -2.805) 3.582 3.488 ( -3.436 0.000 -5.103) 6.152 3.541 ( -2.498 0.000 -8.063) 8.442 3.641 ( -3.128 0.000 2.127) 3.783 3.671 ( -4.586 0.000 -0.550) 4.619 3.733 ( -2.371 0.000 1.094) 2.611 3.769 ( -2.840 0.000 -1.643) 3.281 4.071 ( 5.092 0.000 5.497) 7.493 4.187 ( 1.058 0.000 3.035) 3.214 4.225 ( 2.198 0.000 -3.512) 4.144 4.374 ( -2.273 0.000 -9.718) 9.981 4.913 ( 3.928 0.000 8.568) 9.425 4.980 ( 9.741 0.000 0.314) 9.746 4.987 ( 9.800 0.000 -0.308) 9.805 5.016 ( 1.761 0.000 0.580) 1.854 5.139 ( 0.602 0.000 3.298) 3.352 5.240 ( -1.266 0.000 -3.536) 3.755 5.338 ( -6.126 0.000 0.409) 6.140 5.348 ( -6.206 0.000 -0.399) 6.219 5.355 ( 7.619 0.000 8.457) 11.383 5.628 ( -2.892 0.000 -9.613) 10.038 5.993 ( 5.624 0.000 -5.884) 8.139 6.064 ( 2.441 0.000 -7.923) 8.291 6.455 ( -1.802 0.000 0.572) 1.890 6.461 ( -2.061 0.000 0.091) 2.063 6.690 ( -1.382 0.000 3.510) 3.773 6.702 ( -1.418 0.000 1.472) 2.044 7.226 ( -2.363 0.000 5.430) 5.922 7.238 ( -2.278 0.000 2.858) 3.655 7.523 ( -0.493 0.000 -0.097) 0.502 7.562 ( -2.506 0.000 -2.430) 3.491 ======================= Grid point 94 (32/56) ======================= q-point: (-0.50 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 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -10.381 0.000 5.425) 11.713 0.803 ( 10.381 0.000 5.425) 11.713 0.975 ( -8.874 0.000 -6.866) 11.220 0.975 ( 8.874 0.000 -6.866) 11.220 1.111 ( -4.835 0.000 0.667) 4.881 1.111 ( 4.835 0.000 0.667) 4.881 1.376 ( -4.150 0.000 -2.539) 4.865 1.376 ( 4.150 0.000 -2.539) 4.865 1.412 ( -1.394 0.000 -0.760) 1.588 1.412 ( 1.394 0.000 -0.760) 1.588 2.046 ( -9.390 0.000 0.794) 9.424 2.046 ( 9.390 0.000 0.794) 9.424 2.062 ( -9.862 0.000 9.050) 13.385 2.062 ( 9.862 0.000 9.050) 13.385 2.080 ( -7.738 0.000 -0.641) 7.764 2.080 ( 7.738 0.000 -0.641) 7.764 2.243 ( -9.585 0.000 -3.805) 10.312 2.243 ( 9.585 0.000 -3.805) 10.312 2.497 ( -5.541 0.000 -3.943) 6.801 2.497 ( 5.541 0.000 -3.943) 6.801 2.983 ( -4.517 0.000 7.288) 8.575 2.983 ( 4.517 0.000 7.288) 8.575 3.128 ( -0.880 0.000 -3.234) 3.351 3.128 ( 0.880 0.000 -3.234) 3.351 3.318 ( -2.719 0.000 3.587) 4.501 3.318 ( 2.719 0.000 3.587) 4.501 3.360 ( -1.258 0.000 -0.215) 1.276 3.360 ( 1.258 0.000 -0.215) 1.276 3.413 ( -2.921 0.000 0.191) 2.928 3.413 ( 2.921 0.000 0.191) 2.928 3.485 ( -2.382 0.000 -6.489) 6.912 3.485 ( 2.382 0.000 -6.489) 6.912 3.614 ( -0.875 0.000 0.418) 0.970 3.614 ( 0.875 0.000 0.418) 0.970 3.725 ( -1.350 0.000 -0.388) 1.405 3.725 ( 1.350 0.000 -0.388) 1.405 4.154 ( -3.376 0.000 5.037) 6.063 4.154 ( 3.376 0.000 5.037) 6.063 4.303 ( -4.569 0.000 -7.363) 8.665 4.303 ( 4.569 0.000 -7.363) 8.665 4.990 ( -3.689 0.000 6.651) 7.605 4.990 ( 3.689 0.000 6.651) 7.605 5.122 ( -0.736 0.000 0.038) 0.737 5.122 ( 0.736 0.000 0.038) 0.737 5.181 ( -3.494 0.000 1.184) 3.690 5.181 ( 3.494 0.000 1.184) 3.690 5.241 ( -0.794 0.000 -0.028) 0.795 5.241 ( 0.794 0.000 -0.028) 0.795 5.521 ( -7.869 0.000 -0.727) 7.903 5.521 ( 7.869 0.000 -0.727) 7.903 6.071 ( -1.978 0.000 -9.002) 9.217 6.071 ( 1.978 0.000 -9.002) 9.217 6.437 ( -0.188 0.000 0.455) 0.493 6.437 ( 0.188 0.000 0.455) 0.493 6.682 ( -0.487 0.000 2.754) 2.797 6.682 ( 0.487 0.000 2.754) 2.797 7.211 ( -0.487 0.000 3.737) 3.768 7.211 ( 0.487 0.000 3.737) 3.768 7.529 ( -1.015 0.000 -1.786) 2.054 7.529 ( 1.015 0.000 -1.786) 2.054 ======================= Grid point 98 (33/56) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 0.000 10.570 13.527) 17.167 0.549 ( 0.000 14.669 10.714) 18.165 0.825 ( 0.000 9.279 -10.878) 14.298 0.867 ( 0.000 9.002 -13.203) 15.980 0.989 ( 0.000 22.965 18.651) 29.585 1.257 ( 0.000 2.953 6.580) 7.213 1.343 ( 0.000 4.448 -8.716) 9.785 1.421 ( 0.000 2.627 -6.830) 7.318 1.689 ( 0.000 2.469 6.244) 6.714 1.774 ( 0.000 8.342 -1.265) 8.437 1.801 ( 0.000 11.176 0.677) 11.197 1.802 ( 0.000 10.011 0.318) 10.016 1.854 ( 0.000 9.906 -2.348) 10.181 1.882 ( 0.000 5.234 -4.994) 7.235 2.310 ( 0.000 -0.804 -2.713) 2.830 2.317 ( 0.000 -0.704 -2.814) 2.901 2.591 ( 0.000 -0.843 3.810) 3.902 2.606 ( 0.000 -2.076 3.878) 4.398 2.679 ( 0.000 2.821 -0.099) 2.823 2.697 ( 0.000 4.335 -0.593) 4.375 2.907 ( 0.000 -1.451 4.701) 4.920 2.976 ( 0.000 -3.799 -0.328) 3.813 3.000 ( 0.000 -3.450 1.907) 3.942 3.020 ( 0.000 -2.146 0.333) 2.172 3.098 ( 0.000 2.746 0.245) 2.757 3.182 ( 0.000 -2.066 -6.762) 7.070 3.306 ( 0.000 3.426 1.407) 3.704 3.349 ( 0.000 0.414 -2.282) 2.319 3.449 ( 0.000 -3.266 1.472) 3.582 3.479 ( 0.000 -5.978 -0.833) 6.035 3.713 ( 0.000 8.325 1.081) 8.395 3.743 ( 0.000 5.158 -1.103) 5.275 3.755 ( 0.000 2.105 5.222) 5.631 3.858 ( 0.000 1.555 -1.818) 2.392 3.903 ( 0.000 -0.579 1.604) 1.705 3.933 ( 0.000 -2.027 -1.146) 2.329 4.030 ( 0.000 8.674 0.519) 8.689 4.031 ( 0.000 6.034 1.197) 6.151 4.168 ( 0.000 1.011 1.494) 1.804 4.212 ( 0.000 -0.908 -2.105) 2.293 4.598 ( 0.000 -7.309 -2.340) 7.674 4.634 ( 0.000 -0.476 -8.034) 8.048 4.863 ( 0.000 0.942 5.491) 5.571 4.977 ( 0.000 -1.665 -3.748) 4.101 5.261 ( 0.000 13.153 1.020) 13.193 5.265 ( 0.000 9.444 0.160) 9.445 5.341 ( 0.000 -5.177 5.135) 7.292 5.509 ( 0.000 6.707 -6.577) 9.394 5.562 ( 0.000 7.591 0.745) 7.627 5.639 ( 0.000 5.910 -9.606) 11.278 5.918 ( 0.000 6.031 -0.837) 6.089 5.966 ( 0.000 2.464 -2.887) 3.795 6.492 ( 0.000 -1.563 0.550) 1.657 6.504 ( 0.000 -1.587 -0.410) 1.640 6.706 ( 0.000 -2.377 1.074) 2.608 6.724 ( 0.000 -2.335 -0.108) 2.337 7.287 ( 0.000 -3.377 2.645) 4.289 7.342 ( 0.000 -3.471 -1.850) 3.934 7.497 ( 0.000 -10.695 9.990) 14.635 7.605 ( 0.000 -4.354 -1.861) 4.735 ======================= Grid point 99 (34/56) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 2.947 11.027 10.940) 15.810 0.626 ( 8.979 6.863 11.877) 16.395 0.824 ( 1.056 7.522 -10.490) 12.951 0.937 ( 6.512 7.779 -12.131) 15.814 1.135 ( 10.236 17.584 11.568) 23.405 1.188 ( -5.512 4.610 8.042) 10.784 1.328 ( -2.861 2.791 -5.267) 6.612 1.403 ( -0.850 4.152 -6.876) 8.077 1.721 ( 0.741 4.514 4.049) 6.109 1.754 ( -3.293 11.257 0.190) 11.730 1.762 ( 0.965 8.530 0.589) 8.604 1.880 ( 4.950 7.089 -2.347) 8.959 1.899 ( 5.193 9.675 -2.180) 11.195 1.932 ( 4.999 7.053 -5.234) 10.106 2.272 ( -3.880 -2.045 0.071) 4.386 2.299 ( -0.875 -1.173 -2.541) 2.932 2.503 ( -7.855 -0.264 3.920) 8.782 2.563 ( -8.975 3.187 -1.475) 9.637 2.639 ( -2.637 4.007 2.904) 5.607 2.671 ( 3.073 1.078 0.405) 3.281 2.917 ( -3.886 3.727 6.893) 8.747 2.996 ( 1.231 -4.244 1.941) 4.827 3.005 ( 2.088 -2.944 0.739) 3.684 3.103 ( 1.895 -1.346 -3.512) 4.211 3.127 ( 4.820 -1.748 -1.507) 5.344 3.143 ( 4.293 0.902 -4.200) 6.073 3.351 ( 0.558 2.707 0.684) 2.847 3.376 ( 2.127 -1.332 -0.897) 2.665 3.436 ( -2.513 -4.484 0.444) 5.159 3.466 ( 0.511 -4.314 -1.362) 4.552 3.646 ( -5.065 9.931 1.872) 11.305 3.681 ( -2.979 7.697 -0.867) 8.299 3.752 ( -1.476 3.787 3.813) 5.574 3.824 ( -2.030 2.547 -1.803) 3.723 3.914 ( -0.693 4.616 1.821) 5.010 3.938 ( -3.687 5.600 -0.228) 6.709 4.003 ( 0.586 6.045 3.766) 7.146 4.134 ( 6.117 -0.051 -5.888) 8.491 4.188 ( 1.392 -0.858 2.369) 2.878 4.269 ( 5.686 -5.026 -2.536) 8.001 4.600 ( 1.795 -8.391 0.016) 8.581 4.679 ( 3.305 -3.889 -5.160) 7.257 4.849 ( -0.480 -1.474 5.940) 6.139 4.990 ( 1.830 -4.725 -5.664) 7.600 5.246 ( -2.973 -0.539 2.203) 3.740 5.284 ( 0.045 8.570 -1.099) 8.641 5.352 ( 3.674 5.516 7.674) 10.140 5.524 ( -3.896 5.803 1.924) 7.249 5.529 ( 1.364 10.134 -4.396) 11.131 5.652 ( 0.873 2.048 -11.435) 11.650 5.964 ( 4.425 7.481 -3.172) 9.252 6.002 ( 3.346 2.089 -3.505) 5.277 6.479 ( -1.342 -1.220 0.550) 1.895 6.489 ( -1.489 -1.203 -0.316) 1.940 6.695 ( -1.963 -3.162 1.781) 4.126 6.698 ( -1.541 -2.379 1.236) 3.093 7.257 ( -3.017 -3.631 3.522) 5.889 7.273 ( -4.650 -2.844 3.294) 6.369 7.491 ( -0.253 -5.640 4.176) 7.022 7.579 ( -2.364 -3.736 -2.496) 5.077 ======================= Grid point 100 (35/56) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 8.736 6.448 5.756) 12.290 0.833 ( 10.071 1.552 0.604) 10.208 0.899 ( 8.559 3.568 0.060) 9.273 1.028 ( -9.029 3.736 6.657) 11.824 1.088 ( 7.333 4.658 -8.490) 12.147 1.201 ( -4.766 6.020 -3.598) 8.479 1.323 ( 1.889 6.575 -1.174) 6.941 1.364 ( -4.632 1.966 -2.543) 5.638 1.671 ( -3.034 12.725 1.337) 13.150 1.684 ( -2.996 13.611 0.625) 13.951 1.873 ( 7.300 3.265 2.883) 8.501 1.942 ( 4.689 3.270 -1.835) 6.004 2.025 ( 8.105 9.455 1.996) 12.612 2.118 ( 12.052 10.256 -4.128) 16.355 2.163 ( -7.140 -1.812 3.893) 8.332 2.250 ( -6.380 -0.593 -2.640) 6.930 2.392 ( -7.740 5.948 -0.347) 9.768 2.409 ( -0.704 4.661 -2.368) 5.275 2.548 ( -6.893 6.505 5.984) 11.209 2.662 ( -4.773 3.998 -3.229) 7.014 2.887 ( 2.348 -0.135 7.037) 7.420 3.013 ( -1.869 -2.869 2.154) 4.045 3.053 ( 2.329 -2.015 -1.516) 3.433 3.074 ( 1.639 -2.430 -4.434) 5.315 3.243 ( 3.784 -3.096 1.467) 5.104 3.282 ( 5.583 -0.771 -0.234) 5.641 3.348 ( -1.278 1.038 -0.108) 1.650 3.369 ( -0.832 -3.957 -3.327) 5.237 3.421 ( 2.708 4.363 1.805) 5.443 3.474 ( -0.255 -0.672 -2.168) 2.284 3.576 ( -2.553 10.943 2.011) 11.415 3.614 ( -4.063 6.331 -0.285) 7.528 3.729 ( -0.611 6.048 1.756) 6.327 3.777 ( -2.528 5.405 -1.635) 6.187 3.831 ( -5.141 8.776 -0.738) 10.198 3.844 ( -5.209 7.249 -1.454) 9.044 4.082 ( 4.955 1.765 5.369) 7.516 4.191 ( -0.483 0.586 4.630) 4.692 4.225 ( 3.815 0.959 -6.045) 7.212 4.339 ( 0.266 -3.595 -7.732) 8.531 4.692 ( 7.168 -13.383 3.721) 15.631 4.749 ( 4.047 -10.247 -0.311) 11.022 4.859 ( 1.005 -8.010 6.891) 10.614 5.002 ( -2.681 -12.207 -4.318) 13.223 5.193 ( -0.536 0.603 3.843) 3.927 5.288 ( 1.596 5.614 -4.185) 7.181 5.415 ( -3.109 2.381 6.397) 7.500 5.447 ( -0.026 12.029 3.299) 12.473 5.549 ( 1.679 10.380 -2.666) 10.847 5.652 ( -1.168 1.948 -8.473) 8.772 6.054 ( 4.173 6.208 -5.831) 9.485 6.069 ( 3.110 2.340 -4.580) 6.010 6.448 ( -1.620 -0.653 0.545) 1.830 6.454 ( -1.929 -0.680 0.143) 2.050 6.653 ( -1.491 -3.566 3.667) 5.328 6.670 ( -1.612 -3.088 1.227) 3.694 7.199 ( -1.786 -2.498 4.806) 5.703 7.216 ( -2.170 -2.142 2.370) 3.862 7.490 ( 0.244 -3.165 0.119) 3.176 7.533 ( -2.149 -2.892 -2.595) 4.440 ======================= Grid point 101 (36/56) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -9.609 4.249 4.258) 11.337 0.843 ( 9.609 4.249 4.258) 11.337 0.988 ( -6.654 2.209 -3.099) 7.666 0.988 ( 6.654 2.209 -3.099) 7.666 1.171 ( -10.841 2.192 2.056) 11.250 1.171 ( 10.841 2.192 2.056) 11.250 1.285 ( -6.262 2.210 -6.844) 9.536 1.285 ( 6.262 2.210 -6.844) 9.536 1.648 ( -0.903 14.692 0.306) 14.723 1.648 ( 0.903 14.692 0.306) 14.723 2.007 ( -7.357 0.092 5.415) 9.135 2.007 ( 7.357 0.092 5.415) 9.135 2.092 ( -8.665 3.041 -1.840) 9.366 2.092 ( 8.665 3.041 -1.840) 9.366 2.210 ( -9.669 8.941 2.529) 13.410 2.210 ( 9.669 8.941 2.529) 13.410 2.344 ( -7.909 9.351 -0.943) 12.284 2.344 ( 7.909 9.351 -0.943) 12.284 2.533 ( -6.324 4.431 -3.752) 8.585 2.533 ( 6.324 4.431 -3.752) 8.585 2.955 ( -3.800 -2.070 5.735) 7.184 2.955 ( 3.800 -2.070 5.735) 7.184 3.094 ( -0.868 -2.866 -2.980) 4.225 3.094 ( 0.868 -2.866 -2.980) 4.225 3.278 ( -2.277 -2.108 2.158) 3.779 3.278 ( 2.277 -2.108 2.158) 3.779 3.370 ( -2.131 -3.733 -3.366) 5.459 3.370 ( 2.131 -3.733 -3.366) 5.459 3.480 ( -0.727 7.824 -0.896) 7.908 3.480 ( 0.727 7.824 -0.896) 7.908 3.546 ( -1.062 7.049 1.861) 7.368 3.546 ( 1.062 7.049 1.861) 7.368 3.739 ( -1.512 10.955 0.090) 11.060 3.739 ( 1.512 10.955 0.090) 11.060 3.778 ( -0.720 3.663 -1.799) 4.144 3.778 ( 0.720 3.663 -1.799) 4.144 4.157 ( -2.890 0.904 4.741) 5.626 4.157 ( 2.890 0.904 4.741) 5.626 4.300 ( -3.577 0.038 -7.132) 7.979 4.300 ( 3.577 0.038 -7.132) 7.979 4.797 ( -1.724 -12.194 4.077) 12.972 4.797 ( 1.724 -12.194 4.077) 12.972 4.900 ( -5.567 -14.793 1.056) 15.841 4.900 ( 5.567 -14.793 1.056) 15.841 5.251 ( -5.318 2.314 2.326) 6.249 5.251 ( 5.318 2.314 2.326) 6.249 5.412 ( -3.565 8.370 -0.041) 9.098 5.412 ( 3.565 8.370 -0.041) 9.098 5.607 ( -3.330 6.792 -3.151) 8.195 5.607 ( 3.330 6.792 -3.151) 8.195 6.100 ( -0.308 3.824 -5.693) 6.865 6.100 ( 0.308 3.824 -5.693) 6.865 6.431 ( -0.154 -0.507 0.492) 0.723 6.431 ( 0.154 -0.507 0.492) 0.723 6.646 ( -0.641 -3.462 2.510) 4.324 6.646 ( 0.641 -3.462 2.510) 4.324 7.189 ( -0.544 -2.084 3.196) 3.854 7.189 ( 0.544 -2.084 3.196) 3.854 7.502 ( -1.064 -2.662 -1.658) 3.312 7.502 ( 1.064 -2.662 -1.658) 3.312 ======================= Grid point 105 (37/56) ======================= q-point: ( 0.00 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 0.000 14.958 7.191) 16.597 0.869 ( 0.000 17.247 4.918) 17.935 1.047 ( 0.000 9.922 -11.527) 15.209 1.055 ( 0.000 13.598 -6.935) 15.264 1.313 ( 0.000 6.296 3.914) 7.414 1.403 ( 0.000 2.531 -2.508) 3.564 1.490 ( 0.000 22.264 8.898) 23.977 1.591 ( 0.000 12.620 0.567) 12.632 1.780 ( 0.000 7.296 3.938) 8.291 1.893 ( 0.000 4.788 -4.596) 6.637 1.996 ( 0.000 9.275 -1.433) 9.385 2.003 ( 0.000 10.189 -2.257) 10.436 2.115 ( 0.000 14.955 1.127) 14.998 2.134 ( 0.000 15.763 -0.687) 15.778 2.324 ( 0.000 3.310 0.353) 3.329 2.331 ( 0.000 2.846 -0.895) 2.984 2.568 ( 0.000 -0.920 0.725) 1.171 2.585 ( 0.000 0.356 0.895) 0.963 2.733 ( 0.000 3.117 1.709) 3.555 2.761 ( 0.000 0.566 -0.004) 0.566 2.845 ( 0.000 -6.376 -0.429) 6.391 2.881 ( 0.000 -4.613 -3.962) 6.081 2.944 ( 0.000 -1.054 1.718) 2.016 2.988 ( 0.000 -0.569 -1.227) 1.352 3.147 ( 0.000 5.362 0.997) 5.454 3.170 ( 0.000 1.390 -0.638) 1.530 3.315 ( 0.000 -4.680 1.196) 4.831 3.340 ( 0.000 -4.303 -0.979) 4.413 3.491 ( 0.000 8.592 0.339) 8.598 3.502 ( 0.000 9.246 -0.661) 9.270 3.726 ( 0.000 -2.997 1.235) 3.241 3.755 ( 0.000 -4.032 -1.310) 4.240 3.848 ( 0.000 -1.589 2.527) 2.985 3.880 ( 0.000 -1.245 1.176) 1.713 3.922 ( 0.000 8.082 3.176) 8.684 3.969 ( 0.000 1.718 1.217) 2.105 4.088 ( 0.000 2.554 -0.657) 2.637 4.105 ( 0.000 0.005 -1.522) 1.522 4.284 ( 0.000 7.623 1.754) 7.822 4.299 ( 0.000 11.394 0.242) 11.396 4.498 ( 0.000 -2.479 -1.258) 2.780 4.641 ( 0.000 0.538 -13.248) 13.259 4.930 ( 0.000 5.883 2.990) 6.599 4.988 ( 0.000 3.057 -1.813) 3.554 5.197 ( 0.000 -8.726 6.329) 10.780 5.224 ( 0.000 -7.146 4.022) 8.200 5.398 ( 0.000 -0.121 2.653) 2.656 5.558 ( 0.000 -4.830 -8.566) 9.834 5.731 ( 0.000 9.237 0.946) 9.285 5.755 ( 0.000 8.347 -0.607) 8.369 6.084 ( 0.000 9.358 -2.088) 9.588 6.117 ( 0.000 10.736 -7.958) 13.364 6.452 ( 0.000 -2.390 0.484) 2.438 6.463 ( 0.000 -2.530 -0.349) 2.554 6.651 ( 0.000 -2.939 1.500) 3.300 6.677 ( 0.000 -2.115 -0.271) 2.132 7.203 ( 0.000 -4.424 3.686) 5.758 7.261 ( 0.000 -4.464 -1.725) 4.786 7.351 ( 0.000 -5.166 9.434) 10.756 7.506 ( 0.000 -5.511 -3.894) 6.748 ======================= Grid point 106 (38/56) ======================= q-point: ( 0.17 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 1.222 14.600 6.900) 16.194 0.845 ( 0.880 15.156 6.578) 16.545 1.025 ( -1.359 12.342 -7.005) 14.256 1.092 ( 3.897 8.820 -11.452) 14.970 1.271 ( -4.834 6.300 4.327) 9.043 1.379 ( -2.828 3.493 -3.565) 5.737 1.512 ( 0.553 15.202 4.480) 15.858 1.576 ( -1.642 12.194 0.207) 12.305 1.814 ( 2.999 6.225 5.433) 8.790 1.952 ( 4.922 6.823 -4.639) 9.607 1.991 ( -0.808 10.879 0.038) 10.909 2.012 ( 0.440 11.679 -1.242) 11.753 2.123 ( 1.559 11.305 2.893) 11.773 2.179 ( 4.901 12.570 -1.868) 13.621 2.272 ( -3.193 4.438 2.653) 6.077 2.329 ( -0.510 5.110 -2.162) 5.572 2.516 ( -3.076 3.017 1.851) 4.689 2.596 ( -4.755 0.530 -3.095) 5.698 2.687 ( -1.386 0.363 0.588) 1.549 2.714 ( 2.742 2.737 -0.911) 3.980 2.898 ( 4.747 -4.065 2.173) 6.617 2.950 ( 3.015 -3.050 -1.226) 4.460 3.047 ( -0.957 5.086 2.796) 5.882 3.067 ( 8.741 -2.901 -0.688) 9.235 3.098 ( 1.753 2.800 -1.045) 3.465 3.133 ( -2.801 1.738 -2.906) 4.395 3.323 ( -0.358 -4.493 0.943) 4.605 3.339 ( -0.425 -4.228 -0.532) 4.282 3.483 ( 0.280 8.398 1.721) 8.577 3.519 ( 1.770 7.375 -1.080) 7.661 3.732 ( 0.172 -0.944 1.811) 2.050 3.772 ( 0.857 -2.034 -1.578) 2.713 3.824 ( -2.870 2.251 2.462) 4.401 3.860 ( -1.871 1.964 -0.009) 2.712 3.933 ( 3.091 0.842 3.267) 4.576 4.011 ( -0.077 0.067 -2.291) 2.293 4.100 ( 3.145 1.699 0.497) 3.609 4.103 ( 0.970 2.249 -0.583) 2.518 4.290 ( 0.770 6.728 0.488) 6.789 4.296 ( -0.447 9.731 -0.064) 9.741 4.490 ( -0.058 -2.270 2.311) 3.240 4.660 ( 0.282 -0.932 -9.085) 9.137 4.873 ( -5.245 4.465 2.215) 7.235 4.926 ( -5.846 -0.439 -1.806) 6.134 5.155 ( -1.332 -6.705 4.559) 8.216 5.242 ( 1.134 -6.174 -2.018) 6.594 5.445 ( 1.251 -1.655 3.687) 4.230 5.551 ( 0.221 -5.123 -1.218) 5.271 5.731 ( -2.513 9.006 -3.600) 10.019 5.735 ( 1.579 10.119 -2.294) 10.495 6.107 ( 3.054 8.913 -0.437) 9.432 6.169 ( 3.704 10.340 -6.330) 12.677 6.448 ( -0.465 -1.844 0.488) 1.963 6.458 ( -0.526 -1.943 -0.341) 2.041 6.625 ( -2.910 -3.603 2.470) 5.249 6.646 ( -2.467 -2.505 0.529) 3.555 7.178 ( -2.177 -3.792 4.135) 6.019 7.213 ( -3.078 -3.415 1.074) 4.722 7.386 ( 2.041 -5.048 3.948) 6.726 7.491 ( -1.463 -5.087 -3.582) 6.391 ======================= Grid point 107 (39/56) ======================= q-point: ( 0.33 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 4.470 11.181 5.310) 13.160 0.929 ( 5.426 8.617 3.481) 10.762 1.033 ( 2.802 9.612 -1.664) 10.149 1.147 ( -6.775 8.361 4.695) 11.741 1.187 ( 4.258 6.555 -8.859) 11.815 1.298 ( -5.102 4.856 -7.141) 10.030 1.456 ( -5.522 8.898 1.962) 10.654 1.522 ( -3.952 9.199 -3.056) 10.469 1.862 ( 1.239 6.110 5.220) 8.132 1.956 ( -3.033 11.607 0.250) 11.999 1.991 ( 1.464 7.121 2.468) 7.678 2.087 ( 6.168 12.716 -3.072) 14.463 2.155 ( -1.931 2.785 5.056) 6.087 2.226 ( 3.420 7.036 2.155) 8.115 2.288 ( -1.525 5.865 -2.201) 6.448 2.341 ( 5.194 9.062 -2.859) 10.829 2.480 ( -1.837 5.561 0.698) 5.898 2.551 ( 4.689 11.275 -4.086) 12.877 2.674 ( -2.356 4.019 4.448) 6.441 2.763 ( 0.123 4.898 -3.015) 5.753 2.949 ( -2.306 6.382 3.540) 7.654 2.983 ( 2.128 -0.062 1.353) 2.522 3.011 ( 2.204 -1.920 -1.570) 3.318 3.050 ( -3.524 2.697 -4.118) 6.054 3.190 ( 3.949 -2.638 0.709) 4.802 3.224 ( 5.279 -1.651 -1.199) 5.659 3.290 ( -2.652 -2.949 1.262) 4.162 3.326 ( -0.885 -3.793 -1.002) 4.022 3.518 ( 3.436 4.913 3.767) 7.081 3.582 ( 4.962 7.372 -1.665) 9.041 3.704 ( -3.247 1.709 3.358) 4.973 3.771 ( -1.595 5.574 -1.876) 6.094 3.796 ( 0.904 1.232 -0.173) 1.538 3.826 ( -1.483 2.182 -1.364) 2.970 3.952 ( -1.594 2.321 0.069) 2.817 3.965 ( -3.270 2.591 -1.099) 4.314 4.155 ( 4.795 4.192 2.038) 6.687 4.208 ( 4.970 -0.283 -0.500) 5.003 4.287 ( -0.017 4.059 -1.198) 4.233 4.311 ( 1.060 5.794 -2.331) 6.334 4.510 ( 2.414 -4.439 6.706) 8.396 4.629 ( -2.494 -4.492 -0.181) 5.141 4.763 ( -5.956 0.515 -0.408) 5.992 4.792 ( -7.338 -7.642 -1.572) 10.711 5.164 ( 2.295 -2.813 4.151) 5.515 5.309 ( 5.478 -2.760 -8.623) 10.582 5.369 ( -6.105 -4.783 5.962) 9.782 5.562 ( -3.433 -6.534 -8.538) 11.286 5.708 ( 2.763 12.243 3.346) 12.989 5.781 ( 1.622 9.924 -2.341) 10.324 6.177 ( 3.567 8.439 0.315) 9.167 6.225 ( 1.745 9.256 -4.022) 10.242 6.435 ( -0.813 -0.563 0.438) 1.082 6.441 ( -1.218 -0.527 0.100) 1.331 6.569 ( -1.946 -4.665 3.512) 6.155 6.597 ( -2.517 -3.998 0.522) 4.753 7.145 ( -1.017 -2.807 3.295) 4.446 7.165 ( -1.931 -2.905 1.400) 3.759 7.414 ( 1.074 -4.474 0.528) 4.631 7.460 ( -1.616 -4.460 -2.645) 5.432 ======================= Grid point 108 (40/56) ======================= q-point: (-0.50 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -5.307 6.389 1.744) 8.487 0.954 ( 5.307 6.389 1.744) 8.487 1.081 ( -1.924 7.879 3.643) 8.892 1.081 ( 1.924 7.879 3.643) 8.892 1.218 ( -2.969 5.810 -4.512) 7.933 1.218 ( 2.969 5.810 -4.512) 7.933 1.434 ( -4.206 9.265 -4.110) 10.974 1.434 ( 4.206 9.265 -4.110) 10.974 1.890 ( -2.708 8.424 1.168) 8.925 1.890 ( 2.708 8.424 1.168) 8.925 2.066 ( -5.050 5.975 6.928) 10.450 2.066 ( 5.050 5.975 6.928) 10.450 2.204 ( -5.185 8.515 -4.676) 11.011 2.204 ( 5.185 8.515 -4.676) 11.011 2.334 ( -4.816 3.054 -0.678) 5.743 2.334 ( 4.816 3.054 -0.678) 5.743 2.564 ( -7.199 11.737 4.251) 14.410 2.564 ( 7.199 11.737 4.251) 14.410 2.690 ( -6.604 10.762 -4.165) 13.296 2.690 ( 6.604 10.762 -4.165) 13.296 2.960 ( -2.862 4.634 1.165) 5.570 2.960 ( 2.862 4.634 1.165) 5.570 3.035 ( -1.080 -2.930 -2.052) 3.736 3.035 ( 1.080 -2.930 -2.052) 3.736 3.240 ( -2.212 -1.808 2.347) 3.697 3.240 ( 2.212 -1.808 2.347) 3.697 3.295 ( -2.515 -3.137 -1.423) 4.265 3.295 ( 2.515 -3.137 -1.423) 4.265 3.604 ( -4.644 3.523 2.878) 6.501 3.604 ( 4.644 3.523 2.878) 6.501 3.705 ( -4.822 6.803 -1.914) 8.555 3.705 ( 4.822 6.803 -1.914) 8.555 3.817 ( -0.513 1.623 -1.127) 2.042 3.817 ( 0.513 1.623 -1.127) 2.042 3.923 ( -0.122 5.251 -0.181) 5.256 3.923 ( 0.122 5.251 -0.181) 5.256 4.228 ( -2.088 6.557 2.274) 7.247 4.228 ( 2.088 6.557 2.274) 7.247 4.312 ( -1.295 0.292 -3.930) 4.148 4.312 ( 1.295 0.292 -3.930) 4.148 4.581 ( -3.955 -9.150 5.207) 11.246 4.581 ( 3.955 -9.150 5.207) 11.246 4.693 ( -1.400 -4.447 -1.266) 4.831 4.693 ( 1.400 -4.447 -1.266) 4.831 5.242 ( -5.630 -1.960 5.392) 8.038 5.242 ( 5.630 -1.960 5.392) 8.038 5.447 ( -7.242 -4.634 -10.304) 13.420 5.447 ( 7.242 -4.634 -10.304) 13.420 5.774 ( -2.455 10.274 1.698) 10.699 5.774 ( 2.455 10.274 1.698) 10.699 6.227 ( -1.473 8.281 -1.400) 8.527 6.227 ( 1.473 8.281 -1.400) 8.527 6.425 ( -0.083 0.127 0.397) 0.425 6.425 ( 0.083 0.127 0.397) 0.425 6.561 ( -0.967 -4.907 1.701) 5.282 6.561 ( 0.967 -4.907 1.701) 5.282 7.141 ( -0.552 -2.686 2.107) 3.458 7.141 ( 0.552 -2.686 2.107) 3.458 7.433 ( -1.129 -4.234 -1.334) 4.580 7.433 ( 1.129 -4.234 -1.334) 4.580 ======================= Grid point 112 (41/56) ======================= q-point: ( 0.00 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 0.000 15.892 3.184) 16.208 1.174 ( 0.000 13.620 -1.631) 13.717 1.278 ( 0.000 14.027 -2.939) 14.332 1.322 ( 0.000 13.423 -3.576) 13.891 1.438 ( 0.000 6.891 1.260) 7.005 1.470 ( 0.000 4.430 -0.951) 4.531 1.797 ( 0.000 6.994 2.817) 7.540 1.798 ( 0.000 9.293 3.363) 9.883 1.972 ( 0.000 9.884 -1.715) 10.032 1.996 ( 0.000 6.060 -3.155) 6.832 2.141 ( 0.000 6.245 2.539) 6.741 2.200 ( 0.000 10.224 -2.152) 10.448 2.337 ( 0.000 7.998 1.212) 8.090 2.341 ( 0.000 4.791 3.898) 6.176 2.419 ( 0.000 5.136 4.688) 6.954 2.450 ( 0.000 6.639 7.382) 9.928 2.613 ( 0.000 2.138 -6.868) 7.193 2.622 ( 0.000 4.661 -5.383) 7.121 2.690 ( 0.000 -7.420 -0.606) 7.445 2.706 ( 0.000 -2.437 -1.939) 3.115 2.853 ( 0.000 1.547 -2.515) 2.953 2.857 ( 0.000 10.594 -2.525) 10.891 2.969 ( 0.000 3.637 0.933) 3.755 3.009 ( 0.000 2.949 -1.591) 3.351 3.204 ( 0.000 -1.844 2.759) 3.319 3.232 ( 0.000 -0.406 5.501) 5.516 3.254 ( 0.000 1.185 -1.564) 1.962 3.299 ( 0.000 2.917 -0.477) 2.956 3.643 ( 0.000 -1.208 -0.268) 1.237 3.648 ( 0.000 -3.971 -0.653) 4.024 3.663 ( 0.000 2.377 0.313) 2.397 3.676 ( 0.000 6.581 -0.792) 6.628 3.860 ( 0.000 0.558 0.642) 0.851 3.869 ( 0.000 4.549 0.184) 4.553 3.923 ( 0.000 -4.098 2.731) 4.925 3.965 ( 0.000 -2.268 0.464) 2.315 4.148 ( 0.000 2.181 -0.448) 2.227 4.160 ( 0.000 5.050 -1.420) 5.246 4.372 ( 0.000 1.441 7.893) 8.024 4.530 ( 0.000 10.573 0.310) 10.577 4.557 ( 0.000 7.175 -1.974) 7.442 4.643 ( 0.000 -0.873 -13.594) 13.622 4.969 ( 0.000 -8.160 3.390) 8.837 5.018 ( 0.000 -4.398 -0.785) 4.468 5.108 ( 0.000 5.319 3.319) 6.270 5.134 ( 0.000 2.646 1.783) 3.191 5.323 ( 0.000 -5.426 2.431) 5.946 5.418 ( 0.000 -7.899 -4.685) 9.184 5.905 ( 0.000 8.592 0.806) 8.630 5.921 ( 0.000 8.271 -0.351) 8.278 6.270 ( 0.000 8.779 -1.965) 8.997 6.281 ( 0.000 6.482 -3.746) 7.486 6.406 ( 0.000 -2.269 0.298) 2.288 6.412 ( 0.000 -2.565 -0.196) 2.572 6.607 ( 0.000 -1.405 2.350) 2.738 6.651 ( 0.000 -0.473 -1.234) 1.322 7.132 ( 0.000 -2.889 2.761) 3.997 7.181 ( 0.000 -3.629 -1.546) 3.944 7.265 ( 0.000 -4.016 6.683) 7.797 7.398 ( 0.000 -5.651 -3.998) 6.922 ======================= Grid point 113 (42/56) ======================= q-point: ( 0.17 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 0.703 15.020 2.795) 15.294 1.145 ( -2.453 14.440 1.431) 14.717 1.269 ( -1.665 12.807 -3.396) 13.354 1.301 ( 0.509 12.291 -5.020) 13.286 1.414 ( -2.670 8.192 1.821) 8.807 1.465 ( -0.967 5.580 -1.970) 5.996 1.728 ( -5.041 8.209 2.083) 9.856 1.770 ( -4.421 6.805 -0.120) 8.116 1.950 ( 0.343 7.140 3.208) 7.835 2.062 ( 3.156 4.578 -5.171) 7.593 2.151 ( 0.982 6.621 4.502) 8.066 2.237 ( 0.650 8.242 0.320) 8.273 2.255 ( -2.581 4.377 3.528) 6.187 2.370 ( 0.201 8.953 -2.737) 9.364 2.420 ( -0.688 6.718 4.108) 7.905 2.456 ( -0.001 3.801 2.486) 4.542 2.583 ( -0.877 -0.094 -1.705) 1.920 2.643 ( 3.767 3.630 -4.633) 6.988 2.702 ( 1.693 5.675 -0.297) 5.930 2.758 ( 4.901 -0.635 -3.920) 6.308 2.874 ( 2.428 1.845 0.208) 3.056 2.918 ( 4.127 4.263 -3.219) 6.750 3.041 ( 5.962 1.986 2.099) 6.626 3.090 ( 7.078 3.040 -1.229) 7.801 3.191 ( -1.202 2.530 2.768) 3.938 3.203 ( -0.501 -0.546 1.391) 1.576 3.280 ( 0.761 -0.707 0.720) 1.265 3.299 ( -0.497 4.414 0.074) 4.442 3.627 ( -3.184 4.967 0.010) 5.900 3.640 ( 0.011 3.125 -0.791) 3.223 3.667 ( 0.674 -3.606 0.455) 3.696 3.680 ( 1.377 -4.675 -0.547) 4.904 3.867 ( 0.057 3.535 2.497) 4.329 3.888 ( 0.567 1.720 0.904) 2.024 3.932 ( 3.244 0.143 -0.133) 3.250 3.970 ( -0.115 -3.041 -1.888) 3.582 4.146 ( -0.146 1.516 -0.324) 1.558 4.159 ( 0.298 3.192 -0.947) 3.343 4.383 ( 1.262 2.515 8.298) 8.762 4.510 ( -2.717 8.091 -0.216) 8.538 4.523 ( -3.141 3.776 -0.913) 4.996 4.627 ( -1.934 -0.427 -9.592) 9.795 4.959 ( -5.019 -0.836 0.971) 5.180 4.968 ( -9.640 3.829 0.473) 10.384 5.006 ( 0.450 -6.809 4.940) 8.424 5.131 ( 2.613 -2.624 -4.538) 5.857 5.385 ( 1.125 -2.032 1.604) 2.823 5.435 ( 1.969 -4.442 -1.209) 5.007 5.909 ( 0.434 8.519 -1.117) 8.603 5.915 ( 0.234 8.497 -1.066) 8.567 6.277 ( 2.141 7.481 0.586) 7.803 6.331 ( 3.004 6.424 -3.587) 7.947 6.410 ( 0.423 -2.006 0.326) 2.076 6.416 ( 0.438 -2.260 -0.191) 2.310 6.574 ( -3.382 -1.390 2.832) 4.625 6.616 ( -3.317 -0.406 -0.706) 3.415 7.118 ( -1.243 -2.474 2.511) 3.738 7.149 ( -2.316 -3.030 0.201) 3.819 7.294 ( 1.973 -4.459 3.457) 5.977 7.388 ( -0.926 -5.417 -3.462) 6.496 ======================= Grid point 114 (43/56) ======================= q-point: ( 0.33 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.948 12.470 2.984) 12.857 1.128 ( -0.994 10.582 -0.531) 10.642 1.250 ( 1.095 12.471 1.942) 12.668 1.338 ( -1.782 11.229 0.683) 11.390 1.360 ( 1.099 10.620 -4.053) 11.420 1.426 ( -2.853 8.384 -3.958) 9.700 1.623 ( -4.782 7.956 1.120) 9.350 1.676 ( -4.744 6.919 -2.811) 8.847 1.963 ( 0.726 4.815 4.888) 6.900 2.070 ( -2.888 3.710 -3.845) 6.073 2.163 ( 0.133 7.850 7.088) 10.578 2.203 ( 0.741 2.188 6.390) 6.794 2.274 ( 1.319 4.709 -0.402) 4.907 2.376 ( 0.640 6.496 -6.323) 9.088 2.391 ( -3.208 -0.402 -1.919) 3.760 2.431 ( -0.825 8.312 -3.680) 9.127 2.648 ( 5.094 6.763 4.319) 9.505 2.710 ( 2.122 2.142 2.367) 3.833 2.783 ( 6.524 8.650 -3.168) 11.288 2.844 ( 3.811 2.183 -5.029) 6.677 2.941 ( 4.153 -0.366 1.718) 4.509 2.991 ( 2.813 2.698 -2.527) 4.645 3.138 ( 2.929 5.415 3.365) 7.015 3.149 ( 0.298 6.125 1.356) 6.280 3.203 ( 0.583 3.147 0.668) 3.269 3.239 ( 2.997 1.252 -1.515) 3.584 3.275 ( -1.347 3.634 0.808) 3.959 3.284 ( 0.271 3.078 0.053) 3.090 3.569 ( -1.629 1.422 2.722) 3.476 3.632 ( -1.235 -3.233 -1.532) 3.784 3.676 ( 0.717 -2.624 0.887) 2.861 3.716 ( 1.302 -5.931 -1.876) 6.355 3.874 ( 1.558 4.659 0.868) 4.989 3.905 ( 0.291 4.133 -0.691) 4.201 3.973 ( 1.061 0.269 -0.663) 1.280 3.991 ( 1.732 2.360 -1.382) 3.237 4.161 ( 2.458 -0.904 0.424) 2.653 4.184 ( 2.887 -2.169 -1.128) 3.783 4.397 ( -5.168 0.989 1.051) 5.366 4.413 ( -4.324 3.136 1.427) 5.529 4.465 ( -0.794 -2.948 4.675) 5.584 4.578 ( -2.679 2.995 -0.575) 4.059 4.798 ( -6.765 5.885 0.326) 8.972 4.821 ( -6.967 1.686 -1.307) 7.287 5.075 ( 5.095 -5.532 2.837) 8.038 5.203 ( 2.976 -4.351 -6.723) 8.543 5.350 ( -2.218 2.524 1.682) 3.758 5.446 ( -2.103 -2.415 -4.786) 5.758 5.916 ( 1.774 9.083 1.399) 9.360 5.955 ( 1.962 7.834 -1.138) 8.156 6.332 ( 2.898 6.428 1.317) 7.173 6.373 ( 1.077 5.195 -2.040) 5.684 6.422 ( 0.860 -1.034 0.353) 1.390 6.428 ( 0.804 -1.146 -0.150) 1.408 6.499 ( -3.522 -1.492 3.012) 4.868 6.540 ( -4.332 -1.122 -0.443) 4.497 7.097 ( -0.763 -2.055 1.789) 2.829 7.111 ( -1.531 -2.503 0.759) 3.031 7.325 ( 1.246 -4.634 0.775) 4.861 7.367 ( -1.199 -4.994 -2.288) 5.623 ======================= Grid point 115 (44/56) ======================= q-point: (-0.50 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -2.202 8.444 0.818) 8.765 1.092 ( 2.202 8.444 0.818) 8.765 1.286 ( -2.152 12.361 3.626) 13.060 1.286 ( 2.152 12.361 3.626) 13.060 1.388 ( -0.766 10.789 -4.292) 11.636 1.388 ( 0.766 10.789 -4.292) 11.636 1.600 ( -2.496 7.896 -2.516) 8.655 1.600 ( 2.496 7.896 -2.516) 8.655 1.997 ( -3.282 4.094 1.254) 5.395 1.997 ( 3.282 4.094 1.254) 5.395 2.191 ( -1.865 5.806 7.156) 9.402 2.191 ( 1.865 5.806 7.156) 9.402 2.327 ( -3.532 0.025 -0.790) 3.620 2.327 ( 3.532 0.025 -0.790) 3.620 2.400 ( -1.830 7.040 -7.367) 10.353 2.400 ( 1.830 7.040 -7.367) 10.353 2.717 ( -1.633 4.661 4.638) 6.775 2.717 ( 1.633 4.661 4.638) 6.775 2.878 ( -1.716 5.121 -4.707) 7.164 2.878 ( 1.716 5.121 -4.707) 7.164 3.001 ( -1.668 0.608 0.751) 1.927 3.001 ( 1.668 0.608 0.751) 1.927 3.156 ( -1.026 12.091 -0.663) 12.153 3.156 ( 1.026 12.091 -0.663) 12.153 3.227 ( -1.930 1.418 2.890) 3.753 3.227 ( 1.930 1.418 2.890) 3.753 3.279 ( -0.928 3.280 -0.563) 3.455 3.279 ( 0.928 3.280 -0.563) 3.455 3.589 ( -2.729 -3.968 1.910) 5.181 3.589 ( 2.729 -3.968 1.910) 5.181 3.707 ( -1.898 -4.672 -2.335) 5.557 3.707 ( 1.898 -4.672 -2.335) 5.557 3.902 ( -0.759 4.812 -0.562) 4.904 3.902 ( 0.759 4.812 -0.562) 4.904 3.995 ( -0.879 3.705 -0.465) 3.836 3.995 ( 0.879 3.705 -0.465) 3.836 4.245 ( -5.019 -5.188 -0.086) 7.219 4.245 ( 5.019 -5.188 -0.086) 7.219 4.293 ( -5.310 -1.864 -0.392) 5.641 4.293 ( 5.310 -1.864 -0.392) 5.641 4.521 ( -3.720 1.919 5.236) 6.704 4.521 ( 3.720 1.919 5.236) 6.704 4.738 ( -0.839 5.362 -0.649) 5.466 4.738 ( 0.839 5.362 -0.649) 5.466 5.176 ( -4.864 -3.928 -0.296) 6.259 5.176 ( 4.864 -3.928 -0.296) 6.259 5.377 ( -4.052 0.674 -5.413) 6.795 5.377 ( 4.052 0.674 -5.413) 6.795 5.959 ( -1.696 8.293 1.686) 8.631 5.959 ( 1.696 8.293 1.686) 8.631 6.372 ( -1.111 5.424 -0.312) 5.545 6.372 ( 1.111 5.424 -0.312) 5.545 6.439 ( -0.498 1.251 0.263) 1.372 6.439 ( 0.498 1.251 0.263) 1.372 6.473 ( -1.779 -3.469 0.843) 3.989 6.473 ( 1.779 -3.469 0.843) 3.989 7.093 ( -0.351 -2.148 1.202) 2.486 7.093 ( 0.351 -2.148 1.202) 2.486 7.345 ( -1.050 -4.723 -0.947) 4.930 7.345 ( 1.050 -4.723 -0.947) 4.930 ======================= Grid point 119 (45/56) ======================= q-point: ( 0.00 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 0.000 13.599 0.887) 13.628 1.409 ( 0.000 10.808 -1.607) 10.927 1.547 ( 0.000 12.846 -0.561) 12.858 1.556 ( 0.000 10.068 -0.952) 10.113 1.564 ( 0.000 4.845 -0.031) 4.845 1.569 ( 0.000 6.797 -0.302) 6.804 1.856 ( 0.000 0.181 2.190) 2.197 1.912 ( 0.000 3.003 -1.992) 3.604 2.121 ( 0.000 6.870 -1.177) 6.970 2.121 ( 0.000 6.549 -0.150) 6.551 2.257 ( 0.000 5.614 4.105) 6.955 2.317 ( 0.000 1.008 1.052) 1.457 2.363 ( 0.000 -0.442 6.985) 6.999 2.419 ( 0.000 -1.407 2.039) 2.477 2.493 ( 0.000 -2.611 -2.725) 3.774 2.541 ( 0.000 3.680 -4.702) 5.971 2.582 ( 0.000 2.607 -0.527) 2.660 2.606 ( 0.000 2.635 -5.356) 5.969 2.722 ( 0.000 4.490 2.990) 5.394 2.797 ( 0.000 7.374 -3.137) 8.014 2.923 ( 0.000 3.873 2.336) 4.523 2.989 ( 0.000 1.063 -2.911) 3.099 3.055 ( 0.000 3.071 3.283) 4.495 3.138 ( 0.000 -3.047 6.766) 7.421 3.158 ( 0.000 7.615 -4.938) 9.075 3.264 ( 0.000 3.190 -3.835) 4.989 3.292 ( 0.000 7.335 3.662) 8.198 3.356 ( 0.000 1.947 -1.744) 2.614 3.525 ( 0.000 -6.124 0.905) 6.190 3.563 ( 0.000 -3.467 -1.801) 3.907 3.766 ( 0.000 1.748 1.704) 2.441 3.786 ( 0.000 5.253 0.059) 5.254 3.835 ( 0.000 -2.430 1.379) 2.794 3.879 ( 0.000 2.057 -2.267) 3.061 3.979 ( 0.000 4.297 0.989) 4.409 4.012 ( 0.000 7.305 -1.677) 7.495 4.185 ( 0.000 2.673 2.308) 3.532 4.250 ( 0.000 4.411 -2.582) 5.111 4.398 ( 0.000 1.243 6.687) 6.802 4.556 ( 0.000 -6.125 -5.739) 8.393 4.639 ( 0.000 -0.461 0.547) 0.716 4.659 ( 0.000 -0.662 -0.369) 0.758 4.785 ( 0.000 -9.081 5.498) 10.616 4.932 ( 0.000 -2.499 -6.744) 7.193 5.214 ( 0.000 3.440 0.120) 3.442 5.221 ( 0.000 3.657 -0.480) 3.689 5.272 ( 0.000 1.821 2.065) 2.753 5.313 ( 0.000 -1.367 -1.146) 1.783 6.062 ( 0.000 7.604 0.555) 7.624 6.070 ( 0.000 7.116 -0.061) 7.116 6.363 ( 0.000 -0.759 0.020) 0.759 6.367 ( 0.000 -1.877 -0.079) 1.879 6.388 ( 0.000 3.475 -0.680) 3.541 6.406 ( 0.000 5.153 -2.445) 5.704 6.599 ( 0.000 0.369 2.973) 2.996 6.651 ( 0.000 0.142 -1.473) 1.479 7.089 ( 0.000 -1.638 1.387) 2.147 7.123 ( 0.000 -2.396 -1.288) 2.721 7.193 ( 0.000 -3.382 4.752) 5.833 7.291 ( 0.000 -5.257 -3.177) 6.143 ======================= Grid point 120 (46/56) ======================= q-point: ( 0.17 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -1.560 12.046 0.389) 12.152 1.385 ( -2.779 10.427 -0.762) 10.818 1.499 ( -2.545 9.820 0.668) 10.166 1.534 ( 0.306 10.508 -2.428) 10.789 1.578 ( -0.023 9.164 0.628) 9.186 1.598 ( 1.128 8.285 -0.753) 8.395 1.829 ( -2.893 2.705 2.104) 4.485 1.879 ( -3.371 4.696 -1.755) 6.041 2.078 ( -2.253 5.986 1.898) 6.672 2.140 ( 0.383 4.073 -2.947) 5.042 2.257 ( -1.448 2.596 4.242) 5.180 2.299 ( -1.039 2.659 4.050) 4.955 2.345 ( 0.257 3.801 1.989) 4.298 2.390 ( -4.626 -4.941 -1.578) 6.950 2.489 ( 1.408 2.208 -1.027) 2.813 2.545 ( -0.239 -0.315 -3.250) 3.274 2.602 ( 2.872 5.480 -0.762) 6.234 2.666 ( 5.261 0.561 -5.807) 7.856 2.759 ( 3.111 2.735 3.399) 5.358 2.823 ( 2.150 4.552 -2.122) 5.464 2.925 ( 0.495 3.485 3.695) 5.104 3.023 ( 2.540 2.270 -3.653) 4.995 3.108 ( 4.584 0.841 3.510) 5.835 3.147 ( 2.603 -3.007 3.773) 5.482 3.221 ( 4.315 5.520 -1.540) 7.174 3.262 ( -0.493 2.134 0.969) 2.395 3.295 ( 1.888 8.961 -0.234) 9.161 3.370 ( 0.958 1.617 -2.798) 3.371 3.541 ( 1.234 -5.756 0.448) 5.904 3.566 ( 0.601 -3.473 -1.433) 3.805 3.733 ( -2.734 4.480 1.667) 5.506 3.765 ( -2.469 6.180 -1.044) 6.736 3.864 ( 2.237 -1.396 1.705) 3.140 3.913 ( 2.908 0.271 -2.193) 3.652 3.978 ( 0.221 4.707 1.238) 4.872 4.019 ( 1.131 5.888 -1.616) 6.210 4.170 ( -1.366 1.972 1.774) 2.983 4.223 ( -2.545 3.358 -2.163) 4.737 4.411 ( 0.774 0.342 5.472) 5.537 4.484 ( -6.345 -5.341 -0.458) 8.306 4.547 ( -6.557 -1.742 2.371) 7.187 4.675 ( -0.587 -2.090 -5.599) 6.005 4.791 ( -1.623 -10.644 3.842) 11.432 4.888 ( -5.113 -3.716 -3.806) 7.378 5.114 ( -2.399 8.480 1.309) 8.910 5.167 ( 0.592 4.519 -3.129) 5.529 5.399 ( 5.091 2.654 1.076) 5.841 5.418 ( 6.188 1.888 -0.101) 6.471 6.058 ( 0.393 7.021 -0.364) 7.041 6.065 ( -0.583 7.044 -0.720) 7.105 6.358 ( 0.004 -0.551 0.418) 0.692 6.369 ( 0.139 -1.989 -0.154) 1.999 6.400 ( 1.385 2.903 0.638) 3.280 6.434 ( 1.828 3.703 -2.186) 4.673 6.571 ( -2.676 0.828 2.954) 4.071 6.622 ( -2.895 0.528 -1.280) 3.209 7.081 ( -0.749 -1.414 1.128) 1.957 7.101 ( -1.657 -1.869 -0.037) 2.498 7.214 ( 1.501 -3.816 2.705) 4.912 7.285 ( -0.585 -5.107 -2.701) 5.807 ======================= Grid point 121 (47/56) ======================= q-point: ( 0.33 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( -3.320 11.108 0.239) 11.595 1.317 ( -3.634 9.115 -0.361) 9.820 1.490 ( 1.142 11.303 2.390) 11.609 1.550 ( -0.723 8.633 -0.373) 8.671 1.576 ( 1.434 12.505 -1.397) 12.665 1.610 ( 0.282 10.277 -1.761) 10.431 1.763 ( -3.037 6.642 1.007) 7.372 1.802 ( -4.030 6.276 -1.915) 7.701 2.051 ( -0.451 4.131 3.482) 5.422 2.125 ( -2.569 2.089 -2.174) 3.961 2.217 ( -0.629 0.180 3.295) 3.359 2.297 ( -3.285 0.902 2.175) 4.041 2.318 ( 0.920 1.085 -0.429) 1.486 2.354 ( 0.291 4.165 1.941) 4.604 2.490 ( -0.357 3.167 -4.058) 5.160 2.538 ( -1.524 1.710 -6.700) 7.081 2.697 ( 6.301 1.298 2.386) 6.861 2.773 ( 4.874 2.342 -2.816) 6.097 2.820 ( 3.161 -0.255 2.560) 4.076 2.868 ( 1.920 -0.064 -1.746) 2.596 2.946 ( 1.963 0.354 4.940) 5.327 3.045 ( -0.509 1.114 -2.121) 2.449 3.178 ( 2.477 -1.579 2.684) 3.979 3.209 ( 1.568 -1.227 0.793) 2.144 3.276 ( 3.090 -2.748 2.853) 5.024 3.299 ( 3.829 5.844 1.252) 7.098 3.376 ( 4.834 8.867 -2.863) 10.497 3.384 ( 0.999 1.581 -3.688) 4.135 3.550 ( 0.249 -2.091 1.596) 2.642 3.595 ( 1.637 -2.603 -1.870) 3.598 3.665 ( -4.218 5.103 1.024) 6.699 3.691 ( -4.793 7.703 -1.047) 9.133 3.908 ( 2.196 -0.432 1.280) 2.578 3.954 ( 0.663 0.230 -2.246) 2.353 4.007 ( 2.808 2.887 1.294) 4.230 4.052 ( 1.501 3.178 -1.715) 3.911 4.151 ( -0.021 0.513 0.626) 0.809 4.171 ( -2.303 0.954 -0.889) 2.646 4.340 ( -6.481 -3.118 2.173) 7.513 4.384 ( -5.860 -2.792 -1.246) 6.610 4.477 ( 1.132 0.802 7.679) 7.804 4.630 ( -4.062 -2.008 -2.222) 5.046 4.724 ( -3.356 -11.066 0.306) 11.567 4.776 ( -5.360 -4.129 -2.354) 7.163 5.154 ( 4.897 11.409 0.942) 12.451 5.228 ( 3.719 6.623 -4.563) 8.861 5.444 ( 0.326 6.156 1.442) 6.331 5.483 ( 0.438 4.562 -1.624) 4.863 6.064 ( 1.028 6.464 0.455) 6.561 6.084 ( 1.580 5.665 -0.767) 5.931 6.363 ( 0.315 -2.230 0.410) 2.289 6.371 ( 0.092 -2.669 -0.124) 2.673 6.434 ( 2.038 2.536 1.270) 3.492 6.459 ( 0.859 2.386 -1.000) 2.726 6.514 ( -2.759 1.950 2.072) 3.963 6.553 ( -3.984 1.418 -0.972) 4.339 7.066 ( -0.615 -1.119 0.795) 1.504 7.074 ( -1.046 -1.219 0.462) 1.671 7.238 ( 1.053 -4.220 0.750) 4.414 7.271 ( -0.832 -4.781 -1.698) 5.142 ======================= Grid point 122 (48/56) ======================= q-point: (-0.50 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -0.288 10.030 0.212) 10.037 1.276 ( 0.288 10.030 0.212) 10.037 1.519 ( -1.757 10.711 2.210) 11.077 1.519 ( 1.757 10.711 2.210) 11.077 1.606 ( -0.947 11.326 -2.538) 11.646 1.606 ( 0.947 11.326 -2.538) 11.646 1.746 ( -1.400 7.401 -1.148) 7.619 1.746 ( 1.400 7.401 -1.148) 7.619 2.068 ( -2.341 3.307 1.797) 4.432 2.068 ( 2.341 3.307 1.797) 4.432 2.238 ( -2.322 -1.758 1.180) 3.142 2.238 ( 2.322 -1.758 1.180) 3.142 2.347 ( -1.176 4.318 1.955) 4.883 2.347 ( 1.176 4.318 1.955) 4.883 2.500 ( -1.679 2.954 -6.492) 7.328 2.500 ( 1.679 2.954 -6.492) 7.328 2.793 ( -2.780 3.066 2.024) 4.607 2.793 ( 2.780 3.066 2.024) 4.607 2.872 ( -1.589 -2.253 0.560) 2.813 2.872 ( 1.589 -2.253 0.560) 2.813 3.006 ( -3.423 -1.611 0.039) 3.783 3.006 ( 3.423 -1.611 0.039) 3.783 3.210 ( -0.971 -0.898 1.480) 1.985 3.210 ( 0.971 -0.898 1.480) 1.985 3.327 ( -1.184 -1.112 0.523) 1.707 3.327 ( 1.184 -1.112 0.523) 1.707 3.419 ( -1.118 4.889 -1.655) 5.281 3.419 ( 1.118 4.889 -1.655) 5.281 3.580 ( -3.450 6.188 0.914) 7.143 3.580 ( 3.450 6.188 0.914) 7.143 3.624 ( -1.693 0.965 -1.549) 2.489 3.624 ( 1.693 0.965 -1.549) 2.489 3.943 ( -1.463 -0.815 0.468) 1.739 3.943 ( 1.463 -0.815 0.468) 1.739 4.053 ( -1.509 2.016 -1.458) 2.910 4.053 ( 1.509 2.016 -1.458) 2.910 4.154 ( -0.495 -2.205 0.309) 2.281 4.154 ( 0.495 -2.205 0.309) 2.281 4.291 ( -2.333 1.469 0.503) 2.802 4.291 ( 2.333 1.469 0.503) 2.802 4.537 ( -4.695 -1.202 4.461) 6.587 4.537 ( 4.695 -1.202 4.461) 6.587 4.708 ( -1.583 -7.528 -2.164) 7.991 4.708 ( 1.583 -7.528 -2.164) 7.991 5.241 ( -2.889 10.225 -2.207) 10.852 5.241 ( 2.889 10.225 -2.207) 10.852 5.459 ( -1.881 6.232 -0.824) 6.562 5.459 ( 1.881 6.232 -0.824) 6.562 6.091 ( -1.051 5.605 0.922) 5.776 6.091 ( 1.051 5.605 0.922) 5.776 6.369 ( -0.336 -3.168 -0.080) 3.187 6.369 ( 0.336 -3.168 -0.080) 3.187 6.470 ( -0.569 1.626 0.116) 1.727 6.470 ( 0.569 1.626 0.116) 1.727 6.488 ( -1.708 2.723 0.369) 3.236 6.488 ( 1.708 2.723 0.369) 3.236 7.062 ( -0.187 -0.987 0.645) 1.194 7.062 ( 0.187 -0.987 0.645) 1.194 7.255 ( -0.826 -4.478 -0.605) 4.594 7.255 ( 0.826 -4.478 -0.605) 4.594 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 0.000 6.123 0.187) 6.126 1.576 ( 0.000 6.121 -0.299) 6.128 1.637 ( 0.000 2.265 0.264) 2.281 1.652 ( 0.000 2.788 -0.952) 2.946 1.761 ( 0.000 9.823 -0.005) 9.823 1.766 ( 0.000 9.555 -0.448) 9.566 1.849 ( 0.000 0.281 2.874) 2.888 1.936 ( 0.000 0.518 -4.333) 4.364 2.202 ( 0.000 -1.948 3.386) 3.907 2.233 ( 0.000 4.543 1.978) 4.955 2.303 ( 0.000 3.065 0.775) 3.162 2.313 ( 0.000 -4.424 -1.048) 4.547 2.361 ( 0.000 5.294 1.667) 5.550 2.431 ( 0.000 1.905 -2.421) 3.081 2.467 ( 0.000 1.504 2.698) 3.089 2.521 ( 0.000 -2.098 -3.668) 4.226 2.649 ( 0.000 2.529 -0.444) 2.568 2.717 ( 0.000 4.215 -5.551) 6.970 2.832 ( 0.000 6.546 4.833) 8.137 2.929 ( 0.000 5.339 -2.855) 6.054 2.940 ( 0.000 -1.702 1.235) 2.103 2.965 ( 0.000 -2.770 -1.067) 2.968 3.074 ( 0.000 1.020 5.076) 5.178 3.118 ( 0.000 1.018 7.336) 7.406 3.173 ( 0.000 -1.985 -3.282) 3.836 3.294 ( 0.000 -1.954 -6.421) 6.711 3.363 ( 0.000 -4.500 0.351) 4.514 3.379 ( 0.000 -1.977 -0.963) 2.199 3.553 ( 0.000 10.382 1.778) 10.533 3.598 ( 0.000 5.985 -1.737) 6.232 3.781 ( 0.000 2.529 -0.524) 2.583 3.782 ( 0.000 0.367 -0.547) 0.659 3.911 ( 0.000 4.679 2.399) 5.258 3.962 ( 0.000 4.499 -1.734) 4.821 4.064 ( 0.000 3.702 1.893) 4.158 4.101 ( 0.000 2.044 -1.234) 2.388 4.267 ( 0.000 4.257 1.976) 4.693 4.301 ( 0.000 -0.393 -1.180) 1.244 4.443 ( 0.000 -3.277 -1.063) 3.445 4.445 ( 0.000 5.259 -0.678) 5.302 4.548 ( 0.000 -8.749 0.790) 8.785 4.550 ( 0.000 -7.570 1.052) 7.643 4.642 ( 0.000 -5.312 8.460) 9.990 4.878 ( 0.000 -4.335 -9.799) 10.716 5.276 ( 0.000 3.069 -0.106) 3.071 5.281 ( 0.000 3.833 -0.500) 3.865 5.331 ( 0.000 2.754 1.258) 3.028 5.347 ( 0.000 2.622 0.065) 2.623 6.191 ( 0.000 5.224 0.281) 5.231 6.194 ( 0.000 5.804 0.083) 5.805 6.338 ( 0.000 -1.252 0.191) 1.267 6.341 ( 0.000 -0.968 -0.050) 0.969 6.461 ( 0.000 3.618 -0.083) 3.619 6.482 ( 0.000 3.041 -1.975) 3.626 6.609 ( 0.000 0.314 2.408) 2.428 6.647 ( 0.000 -0.787 -0.887) 1.186 7.068 ( 0.000 -0.509 0.471) 0.694 7.088 ( 0.000 -1.238 -0.929) 1.548 7.138 ( 0.000 -2.213 2.985) 3.716 7.199 ( 0.000 -4.184 -1.994) 4.635 ======================= Grid point 127 (50/56) ======================= q-point: ( 0.17 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( -3.110 5.863 0.455) 6.652 1.548 ( -2.656 6.336 -0.530) 6.891 1.637 ( 0.308 4.169 0.356) 4.195 1.657 ( 0.560 3.384 -1.110) 3.606 1.775 ( 1.107 9.025 0.574) 9.111 1.783 ( 1.463 9.899 -0.177) 10.008 1.866 ( 1.319 1.920 2.056) 3.108 1.935 ( -0.381 1.438 -3.431) 3.739 2.158 ( -3.062 0.381 2.207) 3.794 2.204 ( -3.216 2.473 -0.059) 4.057 2.269 ( -3.014 -1.525 0.185) 3.383 2.293 ( -2.071 0.682 -0.584) 2.258 2.391 ( 2.814 4.479 2.764) 5.968 2.433 ( -0.357 4.490 2.029) 4.940 2.492 ( 2.790 -0.154 -0.277) 2.808 2.523 ( 0.304 -1.006 -3.549) 3.701 2.664 ( 1.395 1.766 -0.612) 2.332 2.733 ( 1.982 4.103 -5.763) 7.347 2.830 ( -0.078 3.613 3.231) 4.848 2.888 ( -2.349 2.136 -1.576) 3.544 2.956 ( 0.638 -0.512 2.433) 2.567 3.030 ( 4.862 -2.726 -1.627) 5.807 3.089 ( 0.367 0.515 3.370) 3.429 3.101 ( 0.888 -0.411 6.264) 6.340 3.199 ( 0.194 -2.281 -0.253) 2.303 3.311 ( 0.633 -2.339 -6.097) 6.561 3.340 ( -2.247 -3.398 -0.424) 4.096 3.344 ( -0.548 -5.646 -0.732) 5.720 3.585 ( 2.736 9.161 1.330) 9.653 3.630 ( 3.331 7.664 -2.218) 8.646 3.799 ( 1.061 3.011 0.785) 3.288 3.820 ( 2.436 1.269 -0.887) 2.886 3.903 ( -0.660 4.036 2.826) 4.971 3.971 ( 1.044 4.276 -2.592) 5.108 4.059 ( -0.515 3.639 1.757) 4.073 4.099 ( -0.091 2.301 -1.338) 2.663 4.233 ( -2.968 3.000 1.364) 4.435 4.260 ( -3.811 -0.545 -0.932) 3.961 4.387 ( -5.062 -2.562 0.534) 5.699 4.418 ( -4.213 -1.302 -1.742) 4.741 4.483 ( -2.821 -2.289 4.236) 5.581 4.540 ( -1.274 -8.087 -1.137) 8.265 4.626 ( -2.524 -5.503 6.901) 9.180 4.834 ( -4.583 -3.797 -8.839) 10.656 5.270 ( 3.044 7.008 0.394) 7.651 5.286 ( 3.176 6.998 -0.607) 7.709 5.446 ( 7.352 1.541 0.845) 7.559 5.460 ( 7.462 1.573 -0.190) 7.629 6.181 ( -0.548 5.491 -0.091) 5.519 6.186 ( -0.894 5.374 -0.394) 5.462 6.335 ( -0.320 -1.231 0.161) 1.282 6.336 ( -0.421 -1.252 0.074) 1.323 6.460 ( 0.186 2.979 0.681) 3.062 6.489 ( 0.426 2.233 -1.722) 2.851 6.588 ( -2.011 0.502 2.153) 2.989 6.623 ( -2.327 -0.564 -0.843) 2.538 7.064 ( -0.451 -0.359 0.499) 0.762 7.077 ( -0.795 -0.547 -0.307) 1.013 7.149 ( 0.861 -2.789 1.851) 3.456 7.195 ( -0.376 -4.123 -1.695) 4.473 ======================= Grid point 128 (51/56) ======================= q-point: ( 0.33 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( -2.285 7.616 0.570) 7.972 1.493 ( -2.629 7.823 -0.617) 8.276 1.649 ( 0.865 4.693 0.668) 4.819 1.669 ( 0.426 3.447 -0.674) 3.538 1.795 ( 1.072 8.970 0.543) 9.050 1.809 ( 1.023 9.863 -0.386) 9.923 1.883 ( 0.298 5.863 0.766) 5.920 1.914 ( -1.700 4.913 -1.687) 5.466 2.110 ( -1.315 1.590 1.881) 2.792 2.153 ( -1.721 1.147 0.239) 2.082 2.207 ( -2.946 -2.738 -0.597) 4.066 2.240 ( -3.108 0.214 -1.563) 3.486 2.436 ( 1.046 6.008 2.711) 6.674 2.441 ( 1.687 4.837 2.101) 5.537 2.525 ( 0.397 1.124 -2.483) 2.754 2.545 ( 1.157 0.241 -3.232) 3.441 2.704 ( 3.572 0.236 1.997) 4.099 2.806 ( 5.196 1.310 -5.951) 8.008 2.826 ( -0.284 -0.193 1.634) 1.670 2.863 ( -0.137 0.310 -0.556) 0.651 2.943 ( -1.804 -1.056 5.516) 5.898 3.056 ( -3.750 0.578 -0.210) 3.800 3.122 ( 3.798 -6.929 0.995) 7.965 3.147 ( 2.744 -1.898 3.789) 5.048 3.193 ( 0.675 -3.481 0.538) 3.587 3.262 ( -3.636 -5.365 -3.807) 7.516 3.349 ( 1.361 -5.819 -1.158) 6.087 3.362 ( 1.158 -6.020 -1.808) 6.392 3.650 ( 3.992 9.384 1.490) 10.306 3.704 ( 3.604 8.417 -2.716) 9.550 3.788 ( -2.221 4.260 1.140) 4.938 3.809 ( -3.058 2.480 -0.516) 3.971 3.913 ( 1.249 2.579 2.761) 3.979 3.986 ( -0.668 4.312 -3.000) 5.295 4.055 ( 0.658 2.396 1.614) 2.963 4.098 ( -0.277 2.090 -1.686) 2.700 4.173 ( -2.781 -0.149 0.618) 2.853 4.188 ( -3.075 0.216 -0.403) 3.109 4.308 ( -1.969 -0.840 0.650) 2.237 4.330 ( -3.109 -3.712 -0.925) 4.929 4.453 ( -0.633 -1.357 5.008) 5.227 4.530 ( -0.058 -6.262 -1.324) 6.400 4.563 ( -2.865 -2.404 4.754) 6.049 4.719 ( -6.960 -3.126 -6.508) 10.029 5.370 ( 6.121 9.791 0.090) 11.547 5.388 ( 6.093 8.459 -1.072) 10.480 5.548 ( 2.872 3.951 0.812) 4.951 5.567 ( 2.991 3.230 -0.626) 4.446 6.173 ( -0.110 4.809 -0.007) 4.810 6.181 ( 0.449 4.348 -0.471) 4.396 6.322 ( -0.870 -1.723 0.325) 1.958 6.327 ( -0.629 -1.831 -0.094) 1.939 6.472 ( 1.037 1.590 0.963) 2.129 6.493 ( 0.104 1.270 -0.858) 1.537 6.543 ( -2.288 0.751 1.309) 2.741 6.568 ( -3.177 -0.061 -0.638) 3.241 7.056 ( -0.271 0.055 0.536) 0.603 7.064 ( -0.603 0.129 0.014) 0.617 7.164 ( 0.682 -3.396 0.584) 3.513 7.186 ( -0.541 -3.953 -1.052) 4.126 ======================= Grid point 129 (52/56) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -0.487 8.752 -0.021) 8.766 1.461 ( 0.487 8.752 -0.021) 8.766 1.666 ( -0.693 4.058 0.398) 4.136 1.666 ( 0.693 4.058 0.398) 4.136 1.814 ( -0.579 9.623 -0.393) 9.648 1.814 ( 0.579 9.623 -0.393) 9.648 1.887 ( -0.716 6.987 -0.404) 7.036 1.887 ( 0.716 6.987 -0.404) 7.036 2.119 ( -1.874 1.704 2.382) 3.476 2.119 ( 1.874 1.704 2.382) 3.476 2.191 ( -1.490 -2.047 -2.309) 3.426 2.191 ( 1.490 -2.047 -2.309) 3.426 2.454 ( -0.470 5.932 2.001) 6.278 2.454 ( 0.470 5.932 2.001) 6.278 2.538 ( -1.047 1.628 -3.436) 3.944 2.538 ( 1.047 1.628 -3.436) 3.944 2.791 ( -3.972 -2.012 2.914) 5.321 2.791 ( 3.972 -2.012 2.914) 5.321 2.868 ( -0.701 0.573 -1.444) 1.704 2.868 ( 0.701 0.573 -1.444) 1.704 2.960 ( -5.236 -2.330 1.144) 5.844 2.960 ( 5.236 -2.330 1.144) 5.844 3.173 ( -1.095 -4.956 1.051) 5.183 3.173 ( 1.095 -4.956 1.051) 5.183 3.210 ( -1.154 -5.043 -1.004) 5.270 3.210 ( 1.154 -5.043 -1.004) 5.270 3.369 ( -0.511 -6.540 -1.215) 6.672 3.369 ( 0.511 -6.540 -1.215) 6.672 3.722 ( -2.994 8.169 0.610) 8.721 3.722 ( 2.994 8.169 0.610) 8.721 3.759 ( -1.348 3.938 -0.572) 4.201 3.759 ( 1.348 3.938 -0.572) 4.201 3.946 ( -2.516 4.112 0.052) 4.821 3.946 ( 2.516 4.112 0.052) 4.821 4.079 ( -1.482 0.498 -0.717) 1.720 4.079 ( 1.482 0.498 -0.717) 1.720 4.153 ( -0.612 0.955 0.434) 1.214 4.153 ( 0.612 0.955 0.434) 1.214 4.302 ( -0.704 -1.661 -0.264) 1.823 4.302 ( 0.704 -1.661 -0.264) 1.823 4.480 ( -3.207 -2.338 4.632) 6.100 4.480 ( 3.207 -2.338 4.632) 6.100 4.597 ( -4.989 -3.293 -3.501) 6.927 4.597 ( 4.989 -3.293 -3.501) 6.927 5.452 ( -1.003 9.944 -0.739) 10.022 5.452 ( 1.003 9.944 -0.739) 10.022 5.575 ( -1.043 5.031 -0.141) 5.140 5.575 ( 1.043 5.031 -0.141) 5.140 6.182 ( -0.581 3.891 0.386) 3.953 6.182 ( 0.581 3.891 0.386) 3.953 6.315 ( -0.389 -2.274 -0.137) 2.311 6.315 ( 0.389 -2.274 -0.137) 2.311 6.495 ( -0.564 0.904 0.076) 1.068 6.495 ( 0.564 0.904 0.076) 1.068 6.520 ( -0.866 0.569 0.211) 1.057 6.520 ( 0.866 0.569 0.211) 1.057 7.055 ( -0.252 0.305 0.326) 0.513 7.055 ( 0.252 0.305 0.326) 0.513 7.175 ( -0.554 -3.725 -0.328) 3.780 7.175 ( 0.554 -3.725 -0.328) 3.780 ======================= Grid point 133 (53/56) ======================= q-point: ( 0.00 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( 0.000 1.324 0.298) 1.357 1.641 ( 0.000 0.684 -0.300) 0.747 1.664 ( 0.000 1.345 0.431) 1.412 1.678 ( 0.000 0.147 -0.652) 0.669 1.837 ( 0.000 0.816 0.124) 0.826 1.854 ( 0.000 -0.264 -1.290) 1.317 1.953 ( 0.000 6.962 2.270) 7.323 2.000 ( 0.000 4.302 -1.116) 4.444 2.141 ( 0.000 -1.363 2.340) 2.708 2.208 ( 0.000 -5.481 -2.869) 6.187 2.312 ( 0.000 3.157 1.857) 3.663 2.355 ( 0.000 -0.287 -1.519) 1.545 2.456 ( 0.000 3.845 0.322) 3.858 2.469 ( 0.000 2.097 -0.783) 2.238 2.495 ( 0.000 0.340 1.349) 1.391 2.497 ( 0.000 -0.525 0.807) 0.963 2.688 ( 0.000 1.914 -0.379) 1.951 2.731 ( 0.000 -2.009 -3.413) 3.960 2.900 ( 0.000 -1.354 0.420) 1.417 2.907 ( 0.000 -1.943 -0.146) 1.948 2.956 ( 0.000 5.539 4.110) 6.897 3.011 ( 0.000 3.004 -0.416) 3.032 3.086 ( 0.000 -1.341 6.389) 6.528 3.131 ( 0.000 -2.727 -0.441) 2.763 3.162 ( 0.000 3.727 -3.246) 4.942 3.223 ( 0.000 -3.847 -4.838) 6.181 3.301 ( 0.000 -0.510 1.709) 1.784 3.332 ( 0.000 -2.526 -0.960) 2.703 3.668 ( 0.000 1.566 -2.397) 2.863 3.671 ( 0.000 1.595 -2.741) 3.171 3.857 ( 0.000 4.873 0.412) 4.890 3.865 ( 0.000 3.671 0.037) 3.671 3.978 ( 0.000 2.784 3.781) 4.696 4.015 ( 0.000 0.385 0.544) 0.667 4.104 ( 0.000 0.700 1.468) 1.626 4.115 ( 0.000 -0.265 0.406) 0.484 4.288 ( 0.000 0.912 -0.843) 1.242 4.302 ( 0.000 1.303 -1.388) 1.904 4.383 ( 0.000 -6.969 0.562) 6.992 4.397 ( 0.000 -6.710 -0.467) 6.726 4.475 ( 0.000 4.462 4.287) 6.188 4.559 ( 0.000 -3.943 8.043) 8.958 4.594 ( 0.000 8.685 -4.734) 9.891 4.759 ( 0.000 -7.772 -7.766) 10.987 5.328 ( 0.000 1.780 0.498) 1.848 5.335 ( 0.000 1.228 0.026) 1.229 5.371 ( 0.000 1.417 0.288) 1.446 5.380 ( 0.000 0.619 -0.339) 0.706 6.268 ( 0.000 2.672 0.269) 2.686 6.277 ( 0.000 2.521 -0.457) 2.562 6.316 ( 0.000 -0.934 0.473) 1.046 6.323 ( 0.000 -0.991 -0.125) 0.998 6.523 ( 0.000 2.401 -0.212) 2.410 6.530 ( 0.000 1.726 -1.003) 1.997 6.606 ( 0.000 -0.302 1.290) 1.325 6.621 ( 0.000 -1.643 -0.042) 1.643 7.067 ( 0.000 0.218 -0.045) 0.223 7.073 ( 0.000 -0.426 -0.413) 0.593 7.113 ( 0.000 -0.219 1.174) 1.194 7.134 ( 0.000 -2.368 -0.604) 2.444 ======================= Grid point 134 (54/56) ======================= q-point: ( 0.17 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( -0.931 3.229 0.685) 3.430 1.636 ( -0.967 2.979 -0.570) 3.184 1.666 ( 0.418 -0.608 0.439) 0.859 1.679 ( 0.109 -0.754 -0.608) 0.975 1.858 ( 2.212 1.394 0.235) 2.625 1.881 ( 2.600 -0.324 -1.562) 3.050 1.961 ( 0.736 5.932 1.679) 6.209 1.994 ( -0.495 3.754 -0.871) 3.885 2.133 ( -0.810 -0.451 1.775) 2.003 2.181 ( -2.371 -3.771 -2.086) 4.919 2.285 ( -2.739 2.874 1.692) 4.316 2.324 ( -3.168 -0.361 -1.321) 3.451 2.476 ( 2.256 3.619 1.012) 4.383 2.500 ( 0.955 1.875 1.202) 2.423 2.503 ( 2.663 1.035 -0.460) 2.894 2.514 ( 1.429 -0.412 -0.112) 1.491 2.698 ( 1.058 1.947 0.047) 2.217 2.745 ( 1.369 -2.367 -3.191) 4.202 2.885 ( -1.634 1.461 0.501) 2.249 2.903 ( -0.560 -0.809 -0.896) 1.331 2.956 ( -0.539 1.460 2.761) 3.169 2.979 ( -1.774 -0.661 1.583) 2.467 3.094 ( 1.410 1.107 4.144) 4.516 3.150 ( -0.084 -0.946 -1.221) 1.547 3.167 ( 0.404 1.878 -0.871) 2.109 3.228 ( -0.038 -4.108 -2.102) 4.615 3.241 ( -4.869 -2.065 0.808) 5.350 3.283 ( -3.659 -3.373 -3.207) 5.920 3.708 ( 3.639 2.752 -1.705) 4.871 3.717 ( 4.221 1.570 -2.452) 5.128 3.864 ( -0.600 2.645 0.698) 2.801 3.870 ( -0.012 2.328 0.013) 2.328 3.976 ( 0.319 4.016 4.262) 5.865 4.026 ( 1.240 0.484 0.284) 1.362 4.110 ( 0.605 1.362 0.977) 1.782 4.121 ( 0.512 0.137 -0.281) 0.599 4.229 ( -5.391 -0.757 -1.028) 5.540 4.242 ( -5.694 -1.308 -1.817) 6.118 4.327 ( -4.021 -3.369 1.051) 5.350 4.343 ( -3.815 -3.605 -0.272) 5.256 4.474 ( -0.505 2.574 4.112) 4.877 4.539 ( -1.947 -2.213 7.416) 7.980 4.583 ( -1.221 6.188 -4.065) 7.504 4.727 ( -3.344 -7.002 -7.174) 10.567 5.381 ( 5.974 4.247 0.535) 7.349 5.397 ( 5.628 3.719 -0.824) 6.796 5.451 ( 7.288 -0.681 0.904) 7.376 5.466 ( 7.022 -1.006 -0.305) 7.100 6.262 ( -0.607 2.785 -0.016) 2.850 6.267 ( -0.939 2.693 -0.435) 2.885 6.312 ( -0.455 -1.081 0.360) 1.227 6.316 ( -0.748 -1.066 0.007) 1.303 6.513 ( -0.837 2.198 0.103) 2.354 6.525 ( -0.622 1.176 -0.941) 1.630 6.587 ( -1.872 -0.268 1.138) 2.207 6.601 ( -1.976 -1.488 -0.095) 2.475 7.066 ( -0.003 0.547 0.157) 0.569 7.075 ( 0.165 -0.028 -0.542) 0.567 7.111 ( -0.130 -0.766 1.032) 1.292 7.130 ( -0.373 -2.430 -0.558) 2.522 ======================= Grid point 135 (55/56) ======================= q-point: ( 0.33 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( -0.477 5.340 0.401) 5.377 1.615 ( -0.962 4.872 -0.319) 4.976 1.676 ( 0.460 -1.521 0.163) 1.597 1.682 ( 0.112 -1.806 -0.271) 1.829 1.914 ( 3.297 3.612 0.357) 4.904 1.937 ( 2.675 2.156 -1.380) 3.703 1.979 ( 1.063 3.262 0.463) 3.462 1.989 ( 0.137 2.707 -0.414) 2.742 2.116 ( -0.472 0.259 0.991) 1.128 2.140 ( -1.402 -1.918 -1.009) 2.581 2.213 ( -4.492 2.507 1.377) 5.325 2.246 ( -4.685 -0.623 -1.222) 4.881 2.526 ( 2.534 3.079 1.086) 4.133 2.527 ( 1.717 3.198 0.836) 3.725 2.545 ( 1.759 0.795 -0.450) 1.983 2.557 ( 2.310 0.408 -0.902) 2.513 2.726 ( 1.957 1.872 2.040) 3.391 2.778 ( 2.036 -3.249 -0.675) 3.894 2.845 ( -2.429 2.188 0.389) 3.292 2.892 ( -0.797 -0.005 -2.337) 2.469 2.912 ( -2.014 0.573 3.501) 4.079 2.989 ( 1.241 -5.564 0.872) 5.767 3.072 ( -6.728 0.329 -2.121) 7.062 3.097 ( -3.132 -2.776 -0.812) 4.263 3.162 ( 0.979 0.978 1.552) 2.080 3.195 ( -0.064 -0.875 0.098) 0.882 3.231 ( 1.034 -4.777 -0.307) 4.898 3.255 ( -0.142 -4.627 -2.822) 5.422 3.777 ( 2.840 2.947 -0.396) 4.112 3.787 ( 1.692 1.178 -0.988) 2.286 3.830 ( -2.496 1.280 0.521) 2.853 3.839 ( -2.141 0.767 -0.113) 2.277 3.998 ( 1.807 4.642 3.440) 6.053 4.053 ( 1.182 0.424 0.344) 1.302 4.102 ( -2.477 1.987 0.545) 3.222 4.121 ( -3.489 -0.608 -1.482) 3.840 4.145 ( 0.781 -0.001 -0.716) 1.059 4.170 ( 0.446 -1.868 -2.145) 2.879 4.266 ( -2.538 -0.539 1.346) 2.923 4.288 ( -2.178 -2.009 -0.519) 3.008 4.462 ( -0.103 2.247 4.149) 4.719 4.509 ( -0.457 -1.092 3.110) 3.328 4.545 ( -2.586 3.065 -1.239) 4.198 4.639 ( -5.472 -4.989 -4.929) 8.896 5.516 ( 6.969 5.097 -0.070) 8.634 5.522 ( 6.459 4.868 -0.510) 8.104 5.584 ( 5.377 -0.227 0.548) 5.409 5.592 ( 5.114 -0.639 -0.181) 5.157 6.247 ( -0.821 2.728 -0.166) 2.853 6.249 ( -0.557 2.568 -0.311) 2.646 6.295 ( -1.355 -1.209 0.236) 1.831 6.297 ( -1.083 -1.397 0.056) 1.769 6.500 ( -0.244 1.323 0.381) 1.399 6.511 ( -0.555 0.458 -0.581) 0.925 6.544 ( -2.233 -0.228 0.688) 2.348 6.554 ( -2.576 -1.026 -0.156) 2.777 7.068 ( 0.199 1.167 0.290) 1.219 7.076 ( -0.050 1.006 -0.354) 1.067 7.110 ( 0.027 -2.025 0.528) 2.093 7.122 ( -0.493 -2.592 -0.418) 2.671 ======================= Grid point 136 (56/56) ======================= q-point: (-0.50 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( -0.213 5.821 -0.035) 5.825 1.604 ( 0.213 5.821 -0.035) 5.825 1.681 ( -0.148 -2.006 -0.058) 2.013 1.681 ( 0.148 -2.006 -0.058) 2.013 1.960 ( -0.695 5.171 -0.088) 5.218 1.960 ( 0.695 5.171 -0.088) 5.218 1.991 ( -0.163 2.574 -0.098) 2.581 1.991 ( 0.163 2.574 -0.098) 2.581 2.133 ( -2.043 0.641 0.356) 2.171 2.133 ( 2.043 0.641 0.356) 2.171 2.163 ( -2.959 -1.592 -0.624) 3.417 2.163 ( 2.959 -1.592 -0.624) 3.417 2.551 ( -0.325 3.441 0.613) 3.510 2.551 ( 0.325 3.441 0.613) 3.510 2.571 ( -0.888 1.218 -1.072) 1.850 2.571 ( 0.888 1.218 -1.072) 1.850 2.780 ( -3.312 1.407 3.633) 5.114 2.780 ( 3.312 1.407 3.633) 5.114 2.835 ( -3.014 -3.405 1.930) 4.939 2.835 ( 3.014 -3.405 1.930) 4.939 2.950 ( -4.576 1.653 -2.538) 5.488 2.950 ( 4.576 1.653 -2.538) 5.488 3.031 ( -2.599 -6.636 -3.203) 7.813 3.031 ( 2.599 -6.636 -3.203) 7.813 3.189 ( -1.030 1.106 1.368) 2.039 3.189 ( 1.030 1.106 1.368) 2.039 3.250 ( -0.654 -5.034 -0.617) 5.114 3.250 ( 0.654 -5.034 -0.617) 5.114 3.791 ( -0.477 1.572 0.181) 1.652 3.791 ( 0.477 1.572 0.181) 1.652 3.814 ( -0.920 0.652 0.175) 1.141 3.814 ( 0.920 0.652 0.175) 1.141 4.045 ( -2.703 3.499 0.589) 4.460 4.045 ( 2.703 3.499 0.589) 4.460 4.076 ( -1.174 -0.383 -0.499) 1.332 4.076 ( 1.174 -0.383 -0.499) 1.332 4.183 ( -1.584 2.575 0.117) 3.025 4.183 ( 1.584 2.575 0.117) 3.025 4.244 ( -1.691 -3.276 -0.233) 3.694 4.244 ( 1.691 -3.276 -0.233) 3.694 4.491 ( -2.686 2.338 1.207) 3.760 4.491 ( 2.686 2.338 1.207) 3.760 4.543 ( -3.836 -2.755 -0.976) 4.823 4.543 ( 3.836 -2.755 -0.976) 4.823 5.597 ( -0.198 4.748 -0.229) 4.757 5.597 ( 0.198 4.748 -0.229) 4.757 5.634 ( -0.404 0.801 -0.083) 0.901 5.634 ( 0.404 0.801 -0.083) 0.901 6.243 ( -0.269 2.415 0.100) 2.432 6.243 ( 0.269 2.415 0.100) 2.432 6.279 ( -0.280 -1.591 -0.056) 1.616 6.279 ( 0.280 -1.591 -0.056) 1.616 6.507 ( -0.557 0.534 0.057) 0.773 6.507 ( 0.557 0.534 0.057) 0.773 6.518 ( -0.461 -0.510 0.059) 0.690 6.518 ( 0.461 -0.510 0.059) 0.690 7.073 ( -0.270 1.503 0.110) 1.531 7.073 ( 0.270 1.503 0.110) 1.531 7.113 ( -0.345 -2.668 -0.095) 2.692 7.113 ( 0.345 -2.668 -0.095) 2.692 =================== 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 3/14040 10.0 92.706 139.181 75.835 0.000 0.000 -0.000 3/14040 20.0 20.844 43.457 16.660 0.000 0.000 -0.000 3/14040 30.0 7.837 18.695 6.119 0.000 0.000 -0.000 3/14040 40.0 4.301 10.695 3.306 0.000 0.000 -0.000 3/14040 50.0 2.883 7.228 2.196 0.000 0.000 0.000 3/14040 60.0 2.159 5.404 1.636 0.000 0.000 0.000 3/14040 70.0 1.727 4.308 1.304 0.000 0.000 0.000 3/14040 80.0 1.443 3.585 1.087 0.000 0.000 0.000 3/14040 90.0 1.241 3.076 0.934 0.000 0.000 0.000 3/14040 100.0 1.091 2.697 0.821 0.000 0.000 0.000 3/14040 110.0 0.975 2.404 0.733 0.000 0.000 0.000 3/14040 120.0 0.882 2.171 0.662 0.000 0.000 0.000 3/14040 130.0 0.805 1.981 0.605 0.000 0.000 0.000 3/14040 140.0 0.742 1.823 0.557 0.000 0.000 0.000 3/14040 150.0 0.688 1.689 0.516 0.000 0.000 0.000 3/14040 160.0 0.641 1.574 0.481 0.000 0.000 0.000 3/14040 170.0 0.601 1.474 0.451 0.000 0.000 0.000 3/14040 180.0 0.565 1.386 0.424 0.000 0.000 0.000 3/14040 190.0 0.534 1.309 0.401 0.000 0.000 0.000 3/14040 200.0 0.506 1.240 0.380 0.000 0.000 0.000 3/14040 210.0 0.481 1.178 0.361 0.000 0.000 0.000 3/14040 220.0 0.458 1.122 0.344 0.000 0.000 0.000 3/14040 230.0 0.437 1.071 0.328 0.000 0.000 0.000 3/14040 240.0 0.419 1.025 0.314 0.000 0.000 0.000 3/14040 250.0 0.401 0.982 0.301 0.000 0.000 0.000 3/14040 260.0 0.385 0.943 0.289 0.000 0.000 0.000 3/14040 270.0 0.371 0.907 0.278 0.000 0.000 0.000 3/14040 280.0 0.357 0.874 0.268 0.000 0.000 0.000 3/14040 290.0 0.345 0.843 0.259 0.000 0.000 0.000 3/14040 300.0 0.333 0.814 0.250 0.000 0.000 0.000 3/14040 310.0 0.322 0.788 0.242 0.000 0.000 0.000 3/14040 320.0 0.312 0.763 0.234 0.000 0.000 0.000 3/14040 330.0 0.302 0.739 0.227 0.000 0.000 0.000 3/14040 340.0 0.293 0.717 0.220 0.000 0.000 0.000 3/14040 350.0 0.285 0.696 0.214 0.000 0.000 0.000 3/14040 360.0 0.277 0.677 0.208 0.000 0.000 0.000 3/14040 370.0 0.269 0.658 0.202 0.000 0.000 0.000 3/14040 380.0 0.262 0.640 0.197 0.000 0.000 0.000 3/14040 390.0 0.255 0.624 0.192 0.000 0.000 0.000 3/14040 400.0 0.249 0.608 0.187 0.000 0.000 0.000 3/14040 410.0 0.243 0.593 0.182 0.000 0.000 0.000 3/14040 420.0 0.237 0.579 0.178 0.000 0.000 0.000 3/14040 430.0 0.231 0.565 0.174 0.000 0.000 0.000 3/14040 440.0 0.226 0.552 0.170 0.000 0.000 0.000 3/14040 450.0 0.221 0.540 0.166 0.000 0.000 0.000 3/14040 460.0 0.216 0.528 0.162 0.000 0.000 0.000 3/14040 470.0 0.211 0.517 0.159 0.000 0.000 0.000 3/14040 480.0 0.207 0.506 0.155 0.000 0.000 0.000 3/14040 490.0 0.203 0.496 0.152 0.000 0.000 0.000 3/14040 500.0 0.199 0.486 0.149 0.000 0.000 0.000 3/14040 510.0 0.195 0.476 0.146 0.000 0.000 0.000 3/14040 520.0 0.191 0.467 0.143 0.000 0.000 0.000 3/14040 530.0 0.187 0.458 0.141 0.000 0.000 0.000 3/14040 540.0 0.184 0.449 0.138 0.000 0.000 0.000 3/14040 550.0 0.180 0.441 0.136 0.000 0.000 0.000 3/14040 560.0 0.177 0.433 0.133 0.000 0.000 0.000 3/14040 570.0 0.174 0.426 0.131 0.000 0.000 0.000 3/14040 580.0 0.171 0.418 0.128 0.000 0.000 0.000 3/14040 590.0 0.168 0.411 0.126 0.000 0.000 0.000 3/14040 600.0 0.165 0.404 0.124 0.000 0.000 0.000 3/14040 610.0 0.163 0.398 0.122 0.000 0.000 0.000 3/14040 620.0 0.160 0.391 0.120 0.000 0.000 0.000 3/14040 630.0 0.157 0.385 0.118 0.000 0.000 0.000 3/14040 640.0 0.155 0.379 0.116 0.000 0.000 0.000 3/14040 650.0 0.153 0.373 0.115 0.000 0.000 0.000 3/14040 660.0 0.150 0.367 0.113 0.000 0.000 0.000 3/14040 670.0 0.148 0.362 0.111 0.000 0.000 0.000 3/14040 680.0 0.146 0.357 0.110 0.000 0.000 0.000 3/14040 690.0 0.144 0.351 0.108 0.000 0.000 0.000 3/14040 700.0 0.142 0.346 0.106 0.000 0.000 0.000 3/14040 710.0 0.140 0.341 0.105 0.000 0.000 0.000 3/14040 720.0 0.138 0.337 0.103 0.000 0.000 0.000 3/14040 730.0 0.136 0.332 0.102 0.000 0.000 0.000 3/14040 740.0 0.134 0.328 0.101 0.000 0.000 0.000 3/14040 750.0 0.132 0.323 0.099 0.000 0.000 0.000 3/14040 760.0 0.130 0.319 0.098 0.000 0.000 0.000 3/14040 770.0 0.129 0.315 0.097 0.000 0.000 0.000 3/14040 780.0 0.127 0.311 0.095 0.000 0.000 0.000 3/14040 790.0 0.126 0.307 0.094 0.000 0.000 0.000 3/14040 800.0 0.124 0.303 0.093 0.000 0.000 0.000 3/14040 810.0 0.122 0.299 0.092 0.000 0.000 0.000 3/14040 820.0 0.121 0.296 0.091 0.000 0.000 0.000 3/14040 830.0 0.119 0.292 0.090 0.000 0.000 0.000 3/14040 840.0 0.118 0.289 0.089 0.000 0.000 0.000 3/14040 850.0 0.117 0.285 0.088 0.000 0.000 0.000 3/14040 860.0 0.115 0.282 0.087 0.000 0.000 0.000 3/14040 870.0 0.114 0.279 0.086 0.000 0.000 0.000 3/14040 880.0 0.113 0.275 0.085 0.000 0.000 0.000 3/14040 890.0 0.111 0.272 0.084 0.000 0.000 0.000 3/14040 900.0 0.110 0.269 0.083 0.000 0.000 0.000 3/14040 910.0 0.109 0.266 0.082 0.000 0.000 0.000 3/14040 920.0 0.108 0.263 0.081 0.000 0.000 0.000 3/14040 930.0 0.107 0.261 0.080 0.000 0.000 0.000 3/14040 940.0 0.105 0.258 0.079 0.000 0.000 0.000 3/14040 950.0 0.104 0.255 0.078 0.000 0.000 0.000 3/14040 960.0 0.103 0.252 0.078 0.000 0.000 0.000 3/14040 970.0 0.102 0.250 0.077 0.000 0.000 0.000 3/14040 980.0 0.101 0.247 0.076 0.000 0.000 0.000 3/14040 990.0 0.100 0.245 0.075 0.000 0.000 0.000 3/14040 1000.0 0.099 0.242 0.074 0.000 0.000 0.000 3/14040 Thermal conductivity related properties were written into "kappa-m6133.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:28:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|