----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:48:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.770357299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.957975500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.189171829999998 Atomic positions (fractional): *1 S 0.63428962800143 0.25000000000000 0.02431696942221 32.065 2 S 0.36571037199857 0.75000000000000 0.97568303057779 32.065 3 S 0.13428962800143 0.25000000000000 0.47568303057779 32.065 4 S 0.86571037199857 0.75000000000000 0.52431696942221 32.065 *5 S 0.28962140941252 0.75000000000000 0.67745831634385 32.065 6 S 0.71037859058748 0.25000000000000 0.32254168365615 32.065 7 S 0.78962140941252 0.75000000000000 0.82254168365615 32.065 8 S 0.21037859058748 0.25000000000000 0.17745831634385 32.065 *9 S 0.58246553041915 0.75000000000000 0.58101877221273 32.065 10 S 0.41753446958085 0.25000000000000 0.41898122778727 32.065 11 S 0.08246553041915 0.75000000000000 0.91898122778727 32.065 12 S 0.91753446958085 0.25000000000000 0.08101877221273 32.065 *13 S 0.98214883468598 0.75000000000000 0.28352181868320 32.065 14 S 0.01785116531402 0.25000000000000 0.71647818131679 32.065 15 S 0.48214883468598 0.75000000000000 0.21647818131679 32.065 16 S 0.51785116531402 0.25000000000000 0.78352181868321 32.065 *17 Sr 0.75522808005972 0.25000000000000 0.66130033452894 87.620 18 Sr 0.24477191994028 0.75000000000000 0.33869966547106 87.620 19 Sr 0.25522808005972 0.25000000000000 0.83869966547106 87.620 20 Sr 0.74477191994028 0.75000000000000 0.16130033452894 87.620 *21 Y 0.42600260713352 0.25000000000000 0.60819183682117 88.906 22 Y 0.57399739286648 0.75000000000000 0.39180816317883 88.906 23 Y 0.92600260713352 0.25000000000000 0.89180816317883 88.906 24 Y 0.07399739286648 0.75000000000000 0.10819183682117 88.906 *25 Y 0.92220485232250 0.25000000000000 0.39826558040504 88.906 26 Y 0.07779514767750 0.75000000000000 0.60173441959496 88.906 27 Y 0.42220485232250 0.25000000000000 0.10173441959496 88.906 28 Y 0.57779514767750 0.75000000000000 0.89826558040504 88.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.770357299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.957975500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.189171829999998 Atomic positions (fractional): *1 S 0.63428962800143 0.25000000000000 0.02431696942221 32.065 > 1 2 S 0.36571037199857 0.75000000000000 0.97568303057779 32.065 > 2 3 S 0.13428962800143 0.25000000000000 0.47568303057779 32.065 > 3 4 S 0.86571037199857 0.75000000000000 0.52431696942221 32.065 > 4 *5 S 0.28962140941252 0.75000000000000 0.67745831634385 32.065 > 5 6 S 0.71037859058748 0.25000000000000 0.32254168365615 32.065 > 6 7 S 0.78962140941252 0.75000000000000 0.82254168365615 32.065 > 7 8 S 0.21037859058748 0.25000000000000 0.17745831634385 32.065 > 8 *9 S 0.58246553041915 0.75000000000000 0.58101877221273 32.065 > 9 10 S 0.41753446958085 0.25000000000000 0.41898122778727 32.065 > 10 11 S 0.08246553041915 0.75000000000000 0.91898122778727 32.065 > 11 12 S 0.91753446958085 0.25000000000000 0.08101877221273 32.065 > 12 *13 S 0.98214883468598 0.75000000000000 0.28352181868320 32.065 > 13 14 S 0.01785116531402 0.25000000000000 0.71647818131679 32.065 > 14 15 S 0.48214883468598 0.75000000000000 0.21647818131679 32.065 > 15 16 S 0.51785116531402 0.25000000000000 0.78352181868321 32.065 > 16 *17 Sr 0.75522808005972 0.25000000000000 0.66130033452894 87.620 > 17 18 Sr 0.24477191994028 0.75000000000000 0.33869966547106 87.620 > 18 19 Sr 0.25522808005972 0.25000000000000 0.83869966547106 87.620 > 19 20 Sr 0.74477191994028 0.75000000000000 0.16130033452894 87.620 > 20 *21 Y 0.42600260713352 0.25000000000000 0.60819183682117 88.906 > 21 22 Y 0.57399739286648 0.75000000000000 0.39180816317883 88.906 > 22 23 Y 0.92600260713352 0.25000000000000 0.89180816317883 88.906 > 23 24 Y 0.07399739286648 0.75000000000000 0.10819183682117 88.906 > 24 *25 Y 0.92220485232250 0.25000000000000 0.39826558040504 88.906 > 25 26 Y 0.07779514767750 0.75000000000000 0.60173441959496 88.906 > 26 27 Y 0.42220485232250 0.25000000000000 0.10173441959496 88.906 > 27 28 Y 0.57779514767750 0.75000000000000 0.89826558040504 88.906 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.770357299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.873926500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.189171829999998 Atomic positions (fractional): *1 S 0.63428962800143 0.08333333333333 0.02431696942221 32.065 > 1 2 S 0.63428962800143 0.41666666666667 0.02431696942221 32.065 > 1 3 S 0.63428962800143 0.75000000000000 0.02431696942221 32.065 > 1 4 S 0.36571037199857 0.25000000000000 0.97568303057779 32.065 > 2 5 S 0.36571037199857 0.58333333333333 0.97568303057779 32.065 > 2 6 S 0.36571037199857 0.91666666666667 0.97568303057779 32.065 > 2 7 S 0.13428962800143 0.08333333333333 0.47568303057779 32.065 > 3 8 S 0.13428962800143 0.41666666666667 0.47568303057779 32.065 > 3 9 S 0.13428962800143 0.75000000000000 0.47568303057779 32.065 > 3 10 S 0.86571037199857 0.25000000000000 0.52431696942221 32.065 > 4 11 S 0.86571037199857 0.58333333333333 0.52431696942221 32.065 > 4 12 S 0.86571037199857 0.91666666666667 0.52431696942221 32.065 > 4 *13 S 0.28962140941252 0.25000000000000 0.67745831634385 32.065 > 5 14 S 0.28962140941252 0.58333333333333 0.67745831634385 32.065 > 5 15 S 0.28962140941252 0.91666666666667 0.67745831634385 32.065 > 5 16 S 0.71037859058748 0.08333333333333 0.32254168365615 32.065 > 6 17 S 0.71037859058748 0.41666666666667 0.32254168365615 32.065 > 6 18 S 0.71037859058748 0.75000000000000 0.32254168365615 32.065 > 6 19 S 0.78962140941252 0.25000000000000 0.82254168365615 32.065 > 7 20 S 0.78962140941252 0.58333333333333 0.82254168365615 32.065 > 7 21 S 0.78962140941252 0.91666666666667 0.82254168365615 32.065 > 7 22 S 0.21037859058748 0.08333333333333 0.17745831634385 32.065 > 8 23 S 0.21037859058748 0.41666666666667 0.17745831634385 32.065 > 8 24 S 0.21037859058748 0.75000000000000 0.17745831634385 32.065 > 8 *25 S 0.58246553041915 0.25000000000000 0.58101877221273 32.065 > 9 26 S 0.58246553041915 0.58333333333333 0.58101877221273 32.065 > 9 27 S 0.58246553041915 0.91666666666667 0.58101877221273 32.065 > 9 28 S 0.41753446958085 0.08333333333333 0.41898122778727 32.065 > 10 29 S 0.41753446958085 0.41666666666667 0.41898122778727 32.065 > 10 30 S 0.41753446958085 0.75000000000000 0.41898122778727 32.065 > 10 31 S 0.08246553041915 0.25000000000000 0.91898122778727 32.065 > 11 32 S 0.08246553041915 0.58333333333333 0.91898122778727 32.065 > 11 33 S 0.08246553041915 0.91666666666667 0.91898122778727 32.065 > 11 34 S 0.91753446958085 0.08333333333333 0.08101877221273 32.065 > 12 35 S 0.91753446958085 0.41666666666667 0.08101877221273 32.065 > 12 36 S 0.91753446958085 0.75000000000000 0.08101877221273 32.065 > 12 *37 S 0.98214883468598 0.25000000000000 0.28352181868320 32.065 > 13 38 S 0.98214883468598 0.58333333333333 0.28352181868320 32.065 > 13 39 S 0.98214883468598 0.91666666666667 0.28352181868320 32.065 > 13 40 S 0.01785116531402 0.08333333333333 0.71647818131679 32.065 > 14 41 S 0.01785116531402 0.41666666666667 0.71647818131679 32.065 > 14 42 S 0.01785116531402 0.75000000000000 0.71647818131679 32.065 > 14 43 S 0.48214883468598 0.25000000000000 0.21647818131679 32.065 > 15 44 S 0.48214883468598 0.58333333333333 0.21647818131679 32.065 > 15 45 S 0.48214883468598 0.91666666666667 0.21647818131679 32.065 > 15 46 S 0.51785116531402 0.08333333333333 0.78352181868321 32.065 > 16 47 S 0.51785116531402 0.41666666666667 0.78352181868321 32.065 > 16 48 S 0.51785116531402 0.75000000000000 0.78352181868321 32.065 > 16 *49 Sr 0.75522808005972 0.08333333333333 0.66130033452894 87.620 > 17 50 Sr 0.75522808005972 0.41666666666667 0.66130033452894 87.620 > 17 51 Sr 0.75522808005972 0.75000000000000 0.66130033452894 87.620 > 17 52 Sr 0.24477191994028 0.25000000000000 0.33869966547106 87.620 > 18 53 Sr 0.24477191994028 0.58333333333333 0.33869966547106 87.620 > 18 54 Sr 0.24477191994028 0.91666666666667 0.33869966547106 87.620 > 18 55 Sr 0.25522808005972 0.08333333333333 0.83869966547106 87.620 > 19 56 Sr 0.25522808005972 0.41666666666667 0.83869966547106 87.620 > 19 57 Sr 0.25522808005972 0.75000000000000 0.83869966547106 87.620 > 19 58 Sr 0.74477191994028 0.25000000000000 0.16130033452894 87.620 > 20 59 Sr 0.74477191994028 0.58333333333333 0.16130033452894 87.620 > 20 60 Sr 0.74477191994028 0.91666666666667 0.16130033452894 87.620 > 20 *61 Y 0.42600260713352 0.08333333333333 0.60819183682117 88.906 > 21 62 Y 0.42600260713352 0.41666666666667 0.60819183682117 88.906 > 21 63 Y 0.42600260713352 0.75000000000000 0.60819183682117 88.906 > 21 64 Y 0.57399739286648 0.25000000000000 0.39180816317883 88.906 > 22 65 Y 0.57399739286648 0.58333333333333 0.39180816317883 88.906 > 22 66 Y 0.57399739286648 0.91666666666667 0.39180816317883 88.906 > 22 67 Y 0.92600260713352 0.08333333333333 0.89180816317883 88.906 > 23 68 Y 0.92600260713352 0.41666666666667 0.89180816317883 88.906 > 23 69 Y 0.92600260713352 0.75000000000000 0.89180816317883 88.906 > 23 70 Y 0.07399739286648 0.25000000000000 0.10819183682117 88.906 > 24 71 Y 0.07399739286648 0.58333333333333 0.10819183682117 88.906 > 24 72 Y 0.07399739286648 0.91666666666667 0.10819183682117 88.906 > 24 *73 Y 0.92220485232250 0.08333333333333 0.39826558040504 88.906 > 25 74 Y 0.92220485232250 0.41666666666667 0.39826558040504 88.906 > 25 75 Y 0.92220485232250 0.75000000000000 0.39826558040504 88.906 > 25 76 Y 0.07779514767750 0.25000000000000 0.60173441959496 88.906 > 26 77 Y 0.07779514767750 0.58333333333333 0.60173441959496 88.906 > 26 78 Y 0.07779514767750 0.91666666666667 0.60173441959496 88.906 > 26 79 Y 0.42220485232250 0.08333333333333 0.10173441959496 88.906 > 27 80 Y 0.42220485232250 0.41666666666667 0.10173441959496 88.906 > 27 81 Y 0.42220485232250 0.75000000000000 0.10173441959496 88.906 > 27 82 Y 0.57779514767750 0.25000000000000 0.89826558040504 88.906 > 28 83 Y 0.57779514767750 0.58333333333333 0.89826558040504 88.906 > 28 84 Y 0.57779514767750 0.91666666666667 0.89826558040504 88.906 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1921892 0.0000000 0.0000000 0.0000000 6.6978741 0.0000000 0.0000000 0.0000000 6.4469945 -------------------------- Born effective charges -------------------------- 1 S -2.3165599 0.0000000 -0.0667669 0.0000000 -2.8362451 0.0000000 0.0283714 0.0000000 -2.6702800 2 S -2.3165599 0.0000000 -0.0667669 0.0000000 -2.8362451 0.0000000 0.0283714 0.0000000 -2.6702800 3 S -2.3165599 0.0000000 0.0667669 0.0000000 -2.8362451 0.0000000 -0.0283714 0.0000000 -2.6702800 4 S -2.3165599 0.0000000 0.0667669 0.0000000 -2.8362451 0.0000000 -0.0283714 0.0000000 -2.6702800 5 S -2.8901114 0.0000000 0.0837093 0.0000000 -2.8367490 0.0000000 0.1122131 0.0000000 -2.1262431 6 S -2.8901114 0.0000000 0.0837093 0.0000000 -2.8367490 0.0000000 0.1122131 0.0000000 -2.1262431 7 S -2.8901114 0.0000000 -0.0837093 0.0000000 -2.8367490 0.0000000 -0.1122131 0.0000000 -2.1262431 8 S -2.8901114 0.0000000 -0.0837093 0.0000000 -2.8367490 0.0000000 -0.1122131 0.0000000 -2.1262431 9 S -2.3513078 0.0000000 -0.0276185 0.0000000 -2.8033205 0.0000000 0.1314898 0.0000000 -2.3917797 10 S -2.3513078 0.0000000 -0.0276185 0.0000000 -2.8033205 0.0000000 0.1314898 0.0000000 -2.3917797 11 S -2.3513078 0.0000000 0.0276185 0.0000000 -2.8033205 0.0000000 -0.1314898 0.0000000 -2.3917797 12 S -2.3513078 0.0000000 0.0276185 0.0000000 -2.8033205 0.0000000 -0.1314898 0.0000000 -2.3917797 13 S -2.0109876 0.0000000 0.4755311 0.0000000 -2.6119375 0.0000000 0.6059364 0.0000000 -3.2808194 14 S -2.0109876 0.0000000 0.4755311 0.0000000 -2.6119375 0.0000000 0.6059364 0.0000000 -3.2808194 15 S -2.0109876 0.0000000 -0.4755311 0.0000000 -2.6119375 0.0000000 -0.6059364 0.0000000 -3.2808194 16 S -2.0109876 0.0000000 -0.4755311 0.0000000 -2.6119375 0.0000000 -0.6059364 0.0000000 -3.2808194 17 Sr 2.8060960 0.0000000 -0.0103058 0.0000000 2.4321589 0.0000000 -0.1118690 0.0000000 2.6170386 18 Sr 2.8060960 0.0000000 -0.0103058 0.0000000 2.4321589 0.0000000 -0.1118690 0.0000000 2.6170386 19 Sr 2.8060960 0.0000000 0.0103058 0.0000000 2.4321589 0.0000000 0.1118690 0.0000000 2.6170386 20 Sr 2.8060960 0.0000000 0.0103058 0.0000000 2.4321589 0.0000000 0.1118690 0.0000000 2.6170386 21 Y 3.3817957 0.0000000 -0.2349429 0.0000000 4.1993778 0.0000000 -0.0930334 0.0000000 4.2157760 22 Y 3.3817957 0.0000000 -0.2349429 0.0000000 4.1993778 0.0000000 -0.0930334 0.0000000 4.2157760 23 Y 3.3817957 0.0000000 0.2349429 0.0000000 4.1993778 0.0000000 0.0930334 0.0000000 4.2157760 24 Y 3.3817957 0.0000000 0.2349429 0.0000000 4.1993778 0.0000000 0.0930334 0.0000000 4.2157760 25 Y 3.3810749 0.0000000 0.3754868 0.0000000 4.4567154 0.0000000 0.2217491 0.0000000 3.6363076 26 Y 3.3810749 0.0000000 0.3754868 0.0000000 4.4567154 0.0000000 0.2217491 0.0000000 3.6363076 27 Y 3.3810749 0.0000000 -0.3754868 0.0000000 4.4567154 0.0000000 -0.2217491 0.0000000 3.6363076 28 Y 3.3810749 0.0000000 -0.3754868 0.0000000 4.4567154 0.0000000 -0.2217491 0.0000000 3.6363076 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 1.420 Solver_block: 200 / 480 - Time: 1.423 Solver_block: 300 / 480 - Time: 1.422 Solver_block: 400 / 480 - Time: 1.423 Solver_block: 480 / 480 - Time: 1.171 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.894 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:48:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:48:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.770357299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.957975500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.189171829999998 Atomic positions (fractional): 1 S 0.63428962800143 0.25000000000000 0.02431696942221 32.065 2 S 0.36571037199857 0.75000000000000 0.97568303057779 32.065 3 S 0.13428962800143 0.25000000000000 0.47568303057779 32.065 4 S 0.86571037199857 0.75000000000000 0.52431696942221 32.065 5 S 0.28962140941252 0.75000000000000 0.67745831634385 32.065 6 S 0.71037859058748 0.25000000000000 0.32254168365615 32.065 7 S 0.78962140941252 0.75000000000000 0.82254168365615 32.065 8 S 0.21037859058748 0.25000000000000 0.17745831634385 32.065 9 S 0.58246553041915 0.75000000000000 0.58101877221273 32.065 10 S 0.41753446958085 0.25000000000000 0.41898122778727 32.065 11 S 0.08246553041915 0.75000000000000 0.91898122778727 32.065 12 S 0.91753446958085 0.25000000000000 0.08101877221273 32.065 13 S 0.98214883468598 0.75000000000000 0.28352181868320 32.065 14 S 0.01785116531402 0.25000000000000 0.71647818131679 32.065 15 S 0.48214883468598 0.75000000000000 0.21647818131679 32.065 16 S 0.51785116531402 0.25000000000000 0.78352181868321 32.065 17 Sr 0.75522808005972 0.25000000000000 0.66130033452894 87.620 18 Sr 0.24477191994028 0.75000000000000 0.33869966547106 87.620 19 Sr 0.25522808005972 0.25000000000000 0.83869966547106 87.620 20 Sr 0.74477191994028 0.75000000000000 0.16130033452894 87.620 21 Y 0.42600260713352 0.25000000000000 0.60819183682117 88.906 22 Y 0.57399739286648 0.75000000000000 0.39180816317883 88.906 23 Y 0.92600260713352 0.25000000000000 0.89180816317883 88.906 24 Y 0.07399739286648 0.75000000000000 0.10819183682117 88.906 25 Y 0.92220485232250 0.25000000000000 0.39826558040504 88.906 26 Y 0.07779514767750 0.75000000000000 0.60173441959496 88.906 27 Y 0.42220485232250 0.25000000000000 0.10173441959496 88.906 28 Y 0.57779514767750 0.75000000000000 0.89826558040504 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.770357299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.873926500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.189171829999998 Atomic positions (fractional): 1 S 0.63428962800143 0.08333333333333 0.02431696942221 32.065 > 1 2 S 0.63428962800143 0.41666666666667 0.02431696942221 32.065 > 1 3 S 0.63428962800143 0.75000000000000 0.02431696942221 32.065 > 1 4 S 0.36571037199857 0.25000000000000 0.97568303057779 32.065 > 4 5 S 0.36571037199857 0.58333333333333 0.97568303057779 32.065 > 4 6 S 0.36571037199857 0.91666666666667 0.97568303057779 32.065 > 4 7 S 0.13428962800143 0.08333333333333 0.47568303057779 32.065 > 7 8 S 0.13428962800143 0.41666666666667 0.47568303057779 32.065 > 7 9 S 0.13428962800143 0.75000000000000 0.47568303057779 32.065 > 7 10 S 0.86571037199857 0.25000000000000 0.52431696942221 32.065 > 10 11 S 0.86571037199857 0.58333333333333 0.52431696942221 32.065 > 10 12 S 0.86571037199857 0.91666666666667 0.52431696942221 32.065 > 10 13 S 0.28962140941252 0.25000000000000 0.67745831634385 32.065 > 13 14 S 0.28962140941252 0.58333333333333 0.67745831634385 32.065 > 13 15 S 0.28962140941252 0.91666666666667 0.67745831634385 32.065 > 13 16 S 0.71037859058748 0.08333333333333 0.32254168365615 32.065 > 16 17 S 0.71037859058748 0.41666666666667 0.32254168365615 32.065 > 16 18 S 0.71037859058748 0.75000000000000 0.32254168365615 32.065 > 16 19 S 0.78962140941252 0.25000000000000 0.82254168365615 32.065 > 19 20 S 0.78962140941252 0.58333333333333 0.82254168365615 32.065 > 19 21 S 0.78962140941252 0.91666666666667 0.82254168365615 32.065 > 19 22 S 0.21037859058748 0.08333333333333 0.17745831634385 32.065 > 22 23 S 0.21037859058748 0.41666666666667 0.17745831634385 32.065 > 22 24 S 0.21037859058748 0.75000000000000 0.17745831634385 32.065 > 22 25 S 0.58246553041915 0.25000000000000 0.58101877221273 32.065 > 25 26 S 0.58246553041915 0.58333333333333 0.58101877221273 32.065 > 25 27 S 0.58246553041915 0.91666666666667 0.58101877221273 32.065 > 25 28 S 0.41753446958085 0.08333333333333 0.41898122778727 32.065 > 28 29 S 0.41753446958085 0.41666666666667 0.41898122778727 32.065 > 28 30 S 0.41753446958085 0.75000000000000 0.41898122778727 32.065 > 28 31 S 0.08246553041915 0.25000000000000 0.91898122778727 32.065 > 31 32 S 0.08246553041915 0.58333333333333 0.91898122778727 32.065 > 31 33 S 0.08246553041915 0.91666666666667 0.91898122778727 32.065 > 31 34 S 0.91753446958085 0.08333333333333 0.08101877221273 32.065 > 34 35 S 0.91753446958085 0.41666666666667 0.08101877221273 32.065 > 34 36 S 0.91753446958085 0.75000000000000 0.08101877221273 32.065 > 34 37 S 0.98214883468598 0.25000000000000 0.28352181868320 32.065 > 37 38 S 0.98214883468598 0.58333333333333 0.28352181868320 32.065 > 37 39 S 0.98214883468598 0.91666666666667 0.28352181868320 32.065 > 37 40 S 0.01785116531402 0.08333333333333 0.71647818131679 32.065 > 40 41 S 0.01785116531402 0.41666666666667 0.71647818131679 32.065 > 40 42 S 0.01785116531402 0.75000000000000 0.71647818131679 32.065 > 40 43 S 0.48214883468598 0.25000000000000 0.21647818131679 32.065 > 43 44 S 0.48214883468598 0.58333333333333 0.21647818131679 32.065 > 43 45 S 0.48214883468598 0.91666666666667 0.21647818131679 32.065 > 43 46 S 0.51785116531402 0.08333333333333 0.78352181868321 32.065 > 46 47 S 0.51785116531402 0.41666666666667 0.78352181868321 32.065 > 46 48 S 0.51785116531402 0.75000000000000 0.78352181868321 32.065 > 46 49 Sr 0.75522808005972 0.08333333333333 0.66130033452894 87.620 > 49 50 Sr 0.75522808005972 0.41666666666667 0.66130033452894 87.620 > 49 51 Sr 0.75522808005972 0.75000000000000 0.66130033452894 87.620 > 49 52 Sr 0.24477191994028 0.25000000000000 0.33869966547106 87.620 > 52 53 Sr 0.24477191994028 0.58333333333333 0.33869966547106 87.620 > 52 54 Sr 0.24477191994028 0.91666666666667 0.33869966547106 87.620 > 52 55 Sr 0.25522808005972 0.08333333333333 0.83869966547106 87.620 > 55 56 Sr 0.25522808005972 0.41666666666667 0.83869966547106 87.620 > 55 57 Sr 0.25522808005972 0.75000000000000 0.83869966547106 87.620 > 55 58 Sr 0.74477191994028 0.25000000000000 0.16130033452894 87.620 > 58 59 Sr 0.74477191994028 0.58333333333333 0.16130033452894 87.620 > 58 60 Sr 0.74477191994028 0.91666666666667 0.16130033452894 87.620 > 58 61 Y 0.42600260713352 0.08333333333333 0.60819183682117 88.906 > 61 62 Y 0.42600260713352 0.41666666666667 0.60819183682117 88.906 > 61 63 Y 0.42600260713352 0.75000000000000 0.60819183682117 88.906 > 61 64 Y 0.57399739286648 0.25000000000000 0.39180816317883 88.906 > 64 65 Y 0.57399739286648 0.58333333333333 0.39180816317883 88.906 > 64 66 Y 0.57399739286648 0.91666666666667 0.39180816317883 88.906 > 64 67 Y 0.92600260713352 0.08333333333333 0.89180816317883 88.906 > 67 68 Y 0.92600260713352 0.41666666666667 0.89180816317883 88.906 > 67 69 Y 0.92600260713352 0.75000000000000 0.89180816317883 88.906 > 67 70 Y 0.07399739286648 0.25000000000000 0.10819183682117 88.906 > 70 71 Y 0.07399739286648 0.58333333333333 0.10819183682117 88.906 > 70 72 Y 0.07399739286648 0.91666666666667 0.10819183682117 88.906 > 70 73 Y 0.92220485232250 0.08333333333333 0.39826558040504 88.906 > 73 74 Y 0.92220485232250 0.41666666666667 0.39826558040504 88.906 > 73 75 Y 0.92220485232250 0.75000000000000 0.39826558040504 88.906 > 73 76 Y 0.07779514767750 0.25000000000000 0.60173441959496 88.906 > 76 77 Y 0.07779514767750 0.58333333333333 0.60173441959496 88.906 > 76 78 Y 0.07779514767750 0.91666666666667 0.60173441959496 88.906 > 76 79 Y 0.42220485232250 0.08333333333333 0.10173441959496 88.906 > 79 80 Y 0.42220485232250 0.41666666666667 0.10173441959496 88.906 > 79 81 Y 0.42220485232250 0.75000000000000 0.10173441959496 88.906 > 79 82 Y 0.57779514767750 0.25000000000000 0.89826558040504 88.906 > 82 83 Y 0.57779514767750 0.58333333333333 0.89826558040504 88.906 > 82 84 Y 0.57779514767750 0.91666666666667 0.89826558040504 88.906 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1921892 0.0000000 0.0000000 0.0000000 6.6978741 0.0000000 0.0000000 0.0000000 6.4469945 -------------------------- Born effective charges -------------------------- 1 S -2.3165599 0.0000000 -0.0667669 0.0000000 -2.8362451 0.0000000 0.0283714 0.0000000 -2.6702800 2 S -2.3165599 0.0000000 -0.0667669 0.0000000 -2.8362451 0.0000000 0.0283714 0.0000000 -2.6702800 3 S -2.3165599 0.0000000 0.0667669 0.0000000 -2.8362451 0.0000000 -0.0283714 0.0000000 -2.6702800 4 S -2.3165599 0.0000000 0.0667669 0.0000000 -2.8362451 0.0000000 -0.0283714 0.0000000 -2.6702800 5 S -2.8901114 0.0000000 0.0837093 0.0000000 -2.8367490 0.0000000 0.1122131 0.0000000 -2.1262431 6 S -2.8901114 0.0000000 0.0837093 0.0000000 -2.8367490 0.0000000 0.1122131 0.0000000 -2.1262431 7 S -2.8901114 0.0000000 -0.0837093 0.0000000 -2.8367490 0.0000000 -0.1122131 0.0000000 -2.1262431 8 S -2.8901114 0.0000000 -0.0837093 0.0000000 -2.8367490 0.0000000 -0.1122131 0.0000000 -2.1262431 9 S -2.3513078 0.0000000 -0.0276185 0.0000000 -2.8033205 0.0000000 0.1314898 0.0000000 -2.3917797 10 S -2.3513078 0.0000000 -0.0276185 0.0000000 -2.8033205 0.0000000 0.1314898 0.0000000 -2.3917797 11 S -2.3513078 0.0000000 0.0276185 0.0000000 -2.8033205 0.0000000 -0.1314898 0.0000000 -2.3917797 12 S -2.3513078 0.0000000 0.0276185 0.0000000 -2.8033205 0.0000000 -0.1314898 0.0000000 -2.3917797 13 S -2.0109876 0.0000000 0.4755311 0.0000000 -2.6119375 0.0000000 0.6059364 0.0000000 -3.2808194 14 S -2.0109876 0.0000000 0.4755311 0.0000000 -2.6119375 0.0000000 0.6059364 0.0000000 -3.2808194 15 S -2.0109876 0.0000000 -0.4755311 0.0000000 -2.6119375 0.0000000 -0.6059364 0.0000000 -3.2808194 16 S -2.0109876 0.0000000 -0.4755311 0.0000000 -2.6119375 0.0000000 -0.6059364 0.0000000 -3.2808194 17 Sr 2.8060960 0.0000000 -0.0103058 0.0000000 2.4321589 0.0000000 -0.1118690 0.0000000 2.6170386 18 Sr 2.8060960 0.0000000 -0.0103058 0.0000000 2.4321589 0.0000000 -0.1118690 0.0000000 2.6170386 19 Sr 2.8060960 0.0000000 0.0103058 0.0000000 2.4321589 0.0000000 0.1118690 0.0000000 2.6170386 20 Sr 2.8060960 0.0000000 0.0103058 0.0000000 2.4321589 0.0000000 0.1118690 0.0000000 2.6170386 21 Y 3.3817957 0.0000000 -0.2349429 0.0000000 4.1993778 0.0000000 -0.0930334 0.0000000 4.2157760 22 Y 3.3817957 0.0000000 -0.2349429 0.0000000 4.1993778 0.0000000 -0.0930334 0.0000000 4.2157760 23 Y 3.3817957 0.0000000 0.2349429 0.0000000 4.1993778 0.0000000 0.0930334 0.0000000 4.2157760 24 Y 3.3817957 0.0000000 0.2349429 0.0000000 4.1993778 0.0000000 0.0930334 0.0000000 4.2157760 25 Y 3.3810749 0.0000000 0.3754868 0.0000000 4.4567154 0.0000000 0.2217491 0.0000000 3.6363076 26 Y 3.3810749 0.0000000 0.3754868 0.0000000 4.4567154 0.0000000 0.2217491 0.0000000 3.6363076 27 Y 3.3810749 0.0000000 -0.3754868 0.0000000 4.4567154 0.0000000 -0.2217491 0.0000000 3.6363076 28 Y 3.3810749 0.0000000 -0.3754868 0.0000000 4.4567154 0.0000000 -0.2217491 0.0000000 3.6363076 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:48:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:48:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.770357299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.957975500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.189171829999998 Atomic positions (fractional): 1 S 0.63428962800143 0.25000000000000 0.02431696942221 32.065 2 S 0.36571037199857 0.75000000000000 0.97568303057779 32.065 3 S 0.13428962800143 0.25000000000000 0.47568303057779 32.065 4 S 0.86571037199857 0.75000000000000 0.52431696942221 32.065 5 S 0.28962140941252 0.75000000000000 0.67745831634385 32.065 6 S 0.71037859058748 0.25000000000000 0.32254168365615 32.065 7 S 0.78962140941252 0.75000000000000 0.82254168365615 32.065 8 S 0.21037859058748 0.25000000000000 0.17745831634385 32.065 9 S 0.58246553041915 0.75000000000000 0.58101877221273 32.065 10 S 0.41753446958085 0.25000000000000 0.41898122778727 32.065 11 S 0.08246553041915 0.75000000000000 0.91898122778727 32.065 12 S 0.91753446958085 0.25000000000000 0.08101877221273 32.065 13 S 0.98214883468598 0.75000000000000 0.28352181868320 32.065 14 S 0.01785116531402 0.25000000000000 0.71647818131679 32.065 15 S 0.48214883468598 0.75000000000000 0.21647818131679 32.065 16 S 0.51785116531402 0.25000000000000 0.78352181868321 32.065 17 Sr 0.75522808005972 0.25000000000000 0.66130033452894 87.620 18 Sr 0.24477191994028 0.75000000000000 0.33869966547106 87.620 19 Sr 0.25522808005972 0.25000000000000 0.83869966547106 87.620 20 Sr 0.74477191994028 0.75000000000000 0.16130033452894 87.620 21 Y 0.42600260713352 0.25000000000000 0.60819183682117 88.906 22 Y 0.57399739286648 0.75000000000000 0.39180816317883 88.906 23 Y 0.92600260713352 0.25000000000000 0.89180816317883 88.906 24 Y 0.07399739286648 0.75000000000000 0.10819183682117 88.906 25 Y 0.92220485232250 0.25000000000000 0.39826558040504 88.906 26 Y 0.07779514767750 0.75000000000000 0.60173441959496 88.906 27 Y 0.42220485232250 0.25000000000000 0.10173441959496 88.906 28 Y 0.57779514767750 0.75000000000000 0.89826558040504 88.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.770357299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.873926500000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.189171829999998 Atomic positions (fractional): 1 S 0.63428962800143 0.08333333333333 0.02431696942221 32.065 > 1 2 S 0.63428962800143 0.41666666666667 0.02431696942221 32.065 > 1 3 S 0.63428962800143 0.75000000000000 0.02431696942221 32.065 > 1 4 S 0.36571037199857 0.25000000000000 0.97568303057779 32.065 > 4 5 S 0.36571037199857 0.58333333333333 0.97568303057779 32.065 > 4 6 S 0.36571037199857 0.91666666666667 0.97568303057779 32.065 > 4 7 S 0.13428962800143 0.08333333333333 0.47568303057779 32.065 > 7 8 S 0.13428962800143 0.41666666666667 0.47568303057779 32.065 > 7 9 S 0.13428962800143 0.75000000000000 0.47568303057779 32.065 > 7 10 S 0.86571037199857 0.25000000000000 0.52431696942221 32.065 > 10 11 S 0.86571037199857 0.58333333333333 0.52431696942221 32.065 > 10 12 S 0.86571037199857 0.91666666666667 0.52431696942221 32.065 > 10 13 S 0.28962140941252 0.25000000000000 0.67745831634385 32.065 > 13 14 S 0.28962140941252 0.58333333333333 0.67745831634385 32.065 > 13 15 S 0.28962140941252 0.91666666666667 0.67745831634385 32.065 > 13 16 S 0.71037859058748 0.08333333333333 0.32254168365615 32.065 > 16 17 S 0.71037859058748 0.41666666666667 0.32254168365615 32.065 > 16 18 S 0.71037859058748 0.75000000000000 0.32254168365615 32.065 > 16 19 S 0.78962140941252 0.25000000000000 0.82254168365615 32.065 > 19 20 S 0.78962140941252 0.58333333333333 0.82254168365615 32.065 > 19 21 S 0.78962140941252 0.91666666666667 0.82254168365615 32.065 > 19 22 S 0.21037859058748 0.08333333333333 0.17745831634385 32.065 > 22 23 S 0.21037859058748 0.41666666666667 0.17745831634385 32.065 > 22 24 S 0.21037859058748 0.75000000000000 0.17745831634385 32.065 > 22 25 S 0.58246553041915 0.25000000000000 0.58101877221273 32.065 > 25 26 S 0.58246553041915 0.58333333333333 0.58101877221273 32.065 > 25 27 S 0.58246553041915 0.91666666666667 0.58101877221273 32.065 > 25 28 S 0.41753446958085 0.08333333333333 0.41898122778727 32.065 > 28 29 S 0.41753446958085 0.41666666666667 0.41898122778727 32.065 > 28 30 S 0.41753446958085 0.75000000000000 0.41898122778727 32.065 > 28 31 S 0.08246553041915 0.25000000000000 0.91898122778727 32.065 > 31 32 S 0.08246553041915 0.58333333333333 0.91898122778727 32.065 > 31 33 S 0.08246553041915 0.91666666666667 0.91898122778727 32.065 > 31 34 S 0.91753446958085 0.08333333333333 0.08101877221273 32.065 > 34 35 S 0.91753446958085 0.41666666666667 0.08101877221273 32.065 > 34 36 S 0.91753446958085 0.75000000000000 0.08101877221273 32.065 > 34 37 S 0.98214883468598 0.25000000000000 0.28352181868320 32.065 > 37 38 S 0.98214883468598 0.58333333333333 0.28352181868320 32.065 > 37 39 S 0.98214883468598 0.91666666666667 0.28352181868320 32.065 > 37 40 S 0.01785116531402 0.08333333333333 0.71647818131679 32.065 > 40 41 S 0.01785116531402 0.41666666666667 0.71647818131679 32.065 > 40 42 S 0.01785116531402 0.75000000000000 0.71647818131679 32.065 > 40 43 S 0.48214883468598 0.25000000000000 0.21647818131679 32.065 > 43 44 S 0.48214883468598 0.58333333333333 0.21647818131679 32.065 > 43 45 S 0.48214883468598 0.91666666666667 0.21647818131679 32.065 > 43 46 S 0.51785116531402 0.08333333333333 0.78352181868321 32.065 > 46 47 S 0.51785116531402 0.41666666666667 0.78352181868321 32.065 > 46 48 S 0.51785116531402 0.75000000000000 0.78352181868321 32.065 > 46 49 Sr 0.75522808005972 0.08333333333333 0.66130033452894 87.620 > 49 50 Sr 0.75522808005972 0.41666666666667 0.66130033452894 87.620 > 49 51 Sr 0.75522808005972 0.75000000000000 0.66130033452894 87.620 > 49 52 Sr 0.24477191994028 0.25000000000000 0.33869966547106 87.620 > 52 53 Sr 0.24477191994028 0.58333333333333 0.33869966547106 87.620 > 52 54 Sr 0.24477191994028 0.91666666666667 0.33869966547106 87.620 > 52 55 Sr 0.25522808005972 0.08333333333333 0.83869966547106 87.620 > 55 56 Sr 0.25522808005972 0.41666666666667 0.83869966547106 87.620 > 55 57 Sr 0.25522808005972 0.75000000000000 0.83869966547106 87.620 > 55 58 Sr 0.74477191994028 0.25000000000000 0.16130033452894 87.620 > 58 59 Sr 0.74477191994028 0.58333333333333 0.16130033452894 87.620 > 58 60 Sr 0.74477191994028 0.91666666666667 0.16130033452894 87.620 > 58 61 Y 0.42600260713352 0.08333333333333 0.60819183682117 88.906 > 61 62 Y 0.42600260713352 0.41666666666667 0.60819183682117 88.906 > 61 63 Y 0.42600260713352 0.75000000000000 0.60819183682117 88.906 > 61 64 Y 0.57399739286648 0.25000000000000 0.39180816317883 88.906 > 64 65 Y 0.57399739286648 0.58333333333333 0.39180816317883 88.906 > 64 66 Y 0.57399739286648 0.91666666666667 0.39180816317883 88.906 > 64 67 Y 0.92600260713352 0.08333333333333 0.89180816317883 88.906 > 67 68 Y 0.92600260713352 0.41666666666667 0.89180816317883 88.906 > 67 69 Y 0.92600260713352 0.75000000000000 0.89180816317883 88.906 > 67 70 Y 0.07399739286648 0.25000000000000 0.10819183682117 88.906 > 70 71 Y 0.07399739286648 0.58333333333333 0.10819183682117 88.906 > 70 72 Y 0.07399739286648 0.91666666666667 0.10819183682117 88.906 > 70 73 Y 0.92220485232250 0.08333333333333 0.39826558040504 88.906 > 73 74 Y 0.92220485232250 0.41666666666667 0.39826558040504 88.906 > 73 75 Y 0.92220485232250 0.75000000000000 0.39826558040504 88.906 > 73 76 Y 0.07779514767750 0.25000000000000 0.60173441959496 88.906 > 76 77 Y 0.07779514767750 0.58333333333333 0.60173441959496 88.906 > 76 78 Y 0.07779514767750 0.91666666666667 0.60173441959496 88.906 > 76 79 Y 0.42220485232250 0.08333333333333 0.10173441959496 88.906 > 79 80 Y 0.42220485232250 0.41666666666667 0.10173441959496 88.906 > 79 81 Y 0.42220485232250 0.75000000000000 0.10173441959496 88.906 > 79 82 Y 0.57779514767750 0.25000000000000 0.89826558040504 88.906 > 82 83 Y 0.57779514767750 0.58333333333333 0.89826558040504 88.906 > 82 84 Y 0.57779514767750 0.91666666666667 0.89826558040504 88.906 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1921892 0.0000000 0.0000000 0.0000000 6.6978741 0.0000000 0.0000000 0.0000000 6.4469945 -------------------------- Born effective charges -------------------------- 1 S -2.3165599 0.0000000 -0.0667669 0.0000000 -2.8362451 0.0000000 0.0283714 0.0000000 -2.6702800 2 S -2.3165599 0.0000000 -0.0667669 0.0000000 -2.8362451 0.0000000 0.0283714 0.0000000 -2.6702800 3 S -2.3165599 0.0000000 0.0667669 0.0000000 -2.8362451 0.0000000 -0.0283714 0.0000000 -2.6702800 4 S -2.3165599 0.0000000 0.0667669 0.0000000 -2.8362451 0.0000000 -0.0283714 0.0000000 -2.6702800 5 S -2.8901114 0.0000000 0.0837093 0.0000000 -2.8367490 0.0000000 0.1122131 0.0000000 -2.1262431 6 S -2.8901114 0.0000000 0.0837093 0.0000000 -2.8367490 0.0000000 0.1122131 0.0000000 -2.1262431 7 S -2.8901114 0.0000000 -0.0837093 0.0000000 -2.8367490 0.0000000 -0.1122131 0.0000000 -2.1262431 8 S -2.8901114 0.0000000 -0.0837093 0.0000000 -2.8367490 0.0000000 -0.1122131 0.0000000 -2.1262431 9 S -2.3513078 0.0000000 -0.0276185 0.0000000 -2.8033205 0.0000000 0.1314898 0.0000000 -2.3917797 10 S -2.3513078 0.0000000 -0.0276185 0.0000000 -2.8033205 0.0000000 0.1314898 0.0000000 -2.3917797 11 S -2.3513078 0.0000000 0.0276185 0.0000000 -2.8033205 0.0000000 -0.1314898 0.0000000 -2.3917797 12 S -2.3513078 0.0000000 0.0276185 0.0000000 -2.8033205 0.0000000 -0.1314898 0.0000000 -2.3917797 13 S -2.0109876 0.0000000 0.4755311 0.0000000 -2.6119375 0.0000000 0.6059364 0.0000000 -3.2808194 14 S -2.0109876 0.0000000 0.4755311 0.0000000 -2.6119375 0.0000000 0.6059364 0.0000000 -3.2808194 15 S -2.0109876 0.0000000 -0.4755311 0.0000000 -2.6119375 0.0000000 -0.6059364 0.0000000 -3.2808194 16 S -2.0109876 0.0000000 -0.4755311 0.0000000 -2.6119375 0.0000000 -0.6059364 0.0000000 -3.2808194 17 Sr 2.8060960 0.0000000 -0.0103058 0.0000000 2.4321589 0.0000000 -0.1118690 0.0000000 2.6170386 18 Sr 2.8060960 0.0000000 -0.0103058 0.0000000 2.4321589 0.0000000 -0.1118690 0.0000000 2.6170386 19 Sr 2.8060960 0.0000000 0.0103058 0.0000000 2.4321589 0.0000000 0.1118690 0.0000000 2.6170386 20 Sr 2.8060960 0.0000000 0.0103058 0.0000000 2.4321589 0.0000000 0.1118690 0.0000000 2.6170386 21 Y 3.3817957 0.0000000 -0.2349429 0.0000000 4.1993778 0.0000000 -0.0930334 0.0000000 4.2157760 22 Y 3.3817957 0.0000000 -0.2349429 0.0000000 4.1993778 0.0000000 -0.0930334 0.0000000 4.2157760 23 Y 3.3817957 0.0000000 0.2349429 0.0000000 4.1993778 0.0000000 0.0930334 0.0000000 4.2157760 24 Y 3.3817957 0.0000000 0.2349429 0.0000000 4.1993778 0.0000000 0.0930334 0.0000000 4.2157760 25 Y 3.3810749 0.0000000 0.3754868 0.0000000 4.4567154 0.0000000 0.2217491 0.0000000 3.6363076 26 Y 3.3810749 0.0000000 0.3754868 0.0000000 4.4567154 0.0000000 0.2217491 0.0000000 3.6363076 27 Y 3.3810749 0.0000000 -0.3754868 0.0000000 4.4567154 0.0000000 -0.2217491 0.0000000 3.6363076 28 Y 3.3810749 0.0000000 -0.3754868 0.0000000 4.4567154 0.0000000 -0.2217491 0.0000000 3.6363076 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) 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 ... [ 4 13 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.48, Number of G-points: 293, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.035 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 3.035 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.193 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 0.000) 0.000 4.619 ( 0.000 0.000 0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 4.965 ( 0.000 0.000 0.000) 0.000 5.095 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 6.171 ( 0.000 0.000 0.000) 0.000 6.186 ( 0.000 0.000 0.000) 0.000 6.221 ( 0.000 0.000 0.000) 0.000 6.234 ( 0.000 0.000 0.000) 0.000 6.273 ( 0.000 0.000 0.000) 0.000 6.289 ( 0.000 0.000 0.000) 0.000 6.299 ( 0.000 0.000 0.000) 0.000 6.435 ( 0.000 0.000 0.000) 0.000 6.473 ( 0.000 0.000 0.000) 0.000 6.492 ( 0.000 0.000 0.000) 0.000 6.495 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.550 ( 0.000 0.000 0.000) 0.000 6.554 ( 0.000 0.000 0.000) 0.000 6.652 ( 0.000 0.000 0.000) 0.000 6.685 ( 0.000 0.000 0.000) 0.000 6.753 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 7.025 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.124 ( 0.000 0.000 0.000) 0.000 7.165 ( 0.000 0.000 0.000) 0.000 7.203 ( 0.000 0.000 0.000) 0.000 7.218 ( 0.000 0.000 0.000) 0.000 7.238 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 7.624 ( 0.000 0.000 0.000) 0.000 7.743 ( 0.000 0.000 0.000) 0.000 7.804 ( 0.000 0.000 0.000) 0.000 7.818 ( 0.000 0.000 0.000) 0.000 7.922 ( 0.000 0.000 0.000) 0.000 8.400 ( 0.000 0.000 0.000) 0.000 8.499 ( 0.000 0.000 0.000) 0.000 8.524 ( 0.000 0.000 0.000) 0.000 8.663 ( 0.000 0.000 0.000) 0.000 8.822 ( 0.000 0.000 0.000) 0.000 9.127 ( 0.000 0.000 0.000) 0.000 9.317 ( 0.000 0.000 0.000) 0.000 9.750 ( 0.000 0.000 0.000) 0.000 9.951 ( 0.000 0.000 0.000) 0.000 10.071 ( 0.000 0.000 0.000) 0.000 10.347 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 23.100 0.000 0.000) 23.100 0.610 ( 28.032 0.000 0.000) 28.032 0.820 ( 39.045 0.000 0.000) 39.045 1.334 ( -11.804 0.000 0.000) 11.804 1.616 ( 18.217 0.000 0.000) 18.217 1.625 ( -16.397 0.000 0.000) 16.397 1.700 ( -3.319 0.000 0.000) 3.319 1.978 ( -4.956 0.000 0.000) 4.956 2.003 ( 1.492 0.000 0.000) 1.492 2.029 ( 5.621 0.000 0.000) 5.621 2.090 ( -5.012 0.000 0.000) 5.012 2.204 ( -4.757 0.000 0.000) 4.757 2.386 ( -8.627 0.000 0.000) 8.627 2.477 ( -5.103 0.000 0.000) 5.103 2.579 ( 1.989 0.000 0.000) 1.989 2.593 ( 6.776 0.000 0.000) 6.776 2.699 ( 1.009 0.000 0.000) 1.009 2.820 ( 6.201 0.000 0.000) 6.201 2.822 ( -14.305 0.000 0.000) 14.305 2.855 ( 8.578 0.000 0.000) 8.578 2.889 ( 1.052 0.000 0.000) 1.052 2.940 ( -5.171 0.000 0.000) 5.171 3.004 ( -2.678 0.000 0.000) 2.678 3.014 ( -2.393 0.000 0.000) 2.393 3.408 ( 7.850 0.000 0.000) 7.850 3.476 ( -5.978 0.000 0.000) 5.978 3.655 ( 3.290 0.000 0.000) 3.290 3.697 ( -7.800 0.000 0.000) 7.800 3.923 ( -2.159 0.000 0.000) 2.159 3.966 ( 1.307 0.000 0.000) 1.307 4.139 ( -2.208 0.000 0.000) 2.208 4.235 ( -1.098 0.000 0.000) 1.098 4.305 ( 3.254 0.000 0.000) 3.254 4.375 ( -5.023 0.000 0.000) 5.023 4.408 ( -2.695 0.000 0.000) 2.695 4.613 ( -4.314 0.000 0.000) 4.314 4.685 ( 3.430 0.000 0.000) 3.430 4.877 ( -6.220 0.000 0.000) 6.220 5.151 ( 2.867 0.000 0.000) 2.867 5.154 ( 3.888 0.000 0.000) 3.888 5.946 ( 1.645 0.000 0.000) 1.645 5.973 ( 1.128 0.000 0.000) 1.128 6.140 ( -2.089 0.000 0.000) 2.089 6.173 ( -3.107 0.000 0.000) 3.107 6.183 ( -3.189 0.000 0.000) 3.189 6.210 ( -2.814 0.000 0.000) 2.814 6.313 ( 1.713 0.000 0.000) 1.713 6.331 ( 1.621 0.000 0.000) 1.621 6.404 ( 11.625 0.000 0.000) 11.625 6.469 ( -0.169 0.000 0.000) 0.169 6.483 ( -0.757 0.000 0.000) 0.757 6.509 ( 1.007 0.000 0.000) 1.007 6.542 ( -0.590 0.000 0.000) 0.590 6.560 ( 3.613 0.000 0.000) 3.613 6.648 ( 5.511 0.000 0.000) 5.511 6.653 ( 0.192 0.000 0.000) 0.192 6.678 ( -0.606 0.000 0.000) 0.606 6.793 ( -0.528 0.000 0.000) 0.528 6.899 ( 3.360 0.000 0.000) 3.360 6.901 ( -3.559 0.000 0.000) 3.559 6.979 ( 1.869 0.000 0.000) 1.869 7.023 ( 6.510 0.000 0.000) 6.510 7.174 ( 0.770 0.000 0.000) 0.770 7.209 ( 0.464 0.000 0.000) 0.464 7.211 ( -0.626 0.000 0.000) 0.626 7.233 ( -0.443 0.000 0.000) 0.443 7.274 ( -5.722 0.000 0.000) 5.722 7.461 ( 0.039 0.000 0.000) 0.039 7.641 ( 1.637 0.000 0.000) 1.637 7.789 ( 3.107 0.000 0.000) 3.107 7.843 ( -5.903 0.000 0.000) 5.903 7.857 ( 2.639 0.000 0.000) 2.639 8.380 ( -0.951 0.000 0.000) 0.951 8.454 ( -4.470 0.000 0.000) 4.470 8.460 ( -0.612 0.000 0.000) 0.612 8.580 ( -6.302 0.000 0.000) 6.302 8.910 ( 6.812 0.000 0.000) 6.812 9.210 ( 6.282 0.000 0.000) 6.282 9.211 ( -5.428 0.000 0.000) 5.428 9.451 ( -3.616 0.000 0.000) 3.616 9.925 ( -0.414 0.000 0.000) 0.414 9.943 ( -0.710 0.000 0.000) 0.710 10.117 ( 3.728 0.000 0.000) 3.728 10.304 ( -3.720 0.000 0.000) 3.720 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -19.727 0.000 0.000) 19.727 0.968 ( 19.727 0.000 0.000) 19.727 1.175 ( -24.637 0.000 0.000) 24.637 1.175 ( 24.637 0.000 0.000) 24.637 1.628 ( -33.084 0.000 0.000) 33.084 1.628 ( 33.084 0.000 0.000) 33.084 1.734 ( -4.032 0.000 0.000) 4.032 1.734 ( 4.032 0.000 0.000) 4.032 2.087 ( -5.392 0.000 0.000) 5.392 2.087 ( 5.392 0.000 0.000) 5.392 2.191 ( -8.908 0.000 0.000) 8.908 2.191 ( 8.908 0.000 0.000) 8.908 2.205 ( -21.518 0.000 0.000) 21.518 2.205 ( 21.518 0.000 0.000) 21.518 2.596 ( -1.252 0.000 0.000) 1.252 2.596 ( 1.252 0.000 0.000) 1.252 2.696 ( -2.126 0.000 0.000) 2.126 2.696 ( 2.126 0.000 0.000) 2.126 2.935 ( -3.318 0.000 0.000) 3.318 2.935 ( 3.318 0.000 0.000) 3.318 2.938 ( -4.588 0.000 0.000) 4.588 2.938 ( 4.588 0.000 0.000) 4.588 2.992 ( -0.676 0.000 0.000) 0.676 2.992 ( 0.676 0.000 0.000) 0.676 3.392 ( -3.455 0.000 0.000) 3.455 3.392 ( 3.455 0.000 0.000) 3.455 3.705 ( -1.849 0.000 0.000) 1.849 3.705 ( 1.849 0.000 0.000) 1.849 3.953 ( -3.137 0.000 0.000) 3.137 3.953 ( 3.137 0.000 0.000) 3.137 4.100 ( -5.773 0.000 0.000) 5.773 4.100 ( 5.773 0.000 0.000) 5.773 4.306 ( -0.831 0.000 0.000) 0.831 4.306 ( 0.831 0.000 0.000) 0.831 4.506 ( -5.851 0.000 0.000) 5.851 4.506 ( 5.851 0.000 0.000) 5.851 4.768 ( -4.278 0.000 0.000) 4.278 4.768 ( 4.278 0.000 0.000) 4.278 5.197 ( -0.424 0.000 0.000) 0.424 5.197 ( 0.424 0.000 0.000) 0.424 5.981 ( -0.967 0.000 0.000) 0.967 5.981 ( 0.967 0.000 0.000) 0.967 6.122 ( -1.064 0.000 0.000) 1.064 6.122 ( 1.064 0.000 0.000) 1.064 6.157 ( -1.143 0.000 0.000) 1.143 6.157 ( 1.143 0.000 0.000) 1.143 6.342 ( -0.652 0.000 0.000) 0.652 6.342 ( 0.652 0.000 0.000) 0.652 6.470 ( -0.322 0.000 0.000) 0.322 6.470 ( 0.322 0.000 0.000) 0.322 6.528 ( -0.756 0.000 0.000) 0.756 6.528 ( 0.756 0.000 0.000) 0.756 6.610 ( -3.160 0.000 0.000) 3.160 6.610 ( 3.160 0.000 0.000) 3.160 6.663 ( -0.687 0.000 0.000) 0.687 6.663 ( 0.687 0.000 0.000) 0.687 6.756 ( -3.586 0.000 0.000) 3.586 6.756 ( 3.586 0.000 0.000) 3.586 6.811 ( -1.304 0.000 0.000) 1.304 6.811 ( 1.304 0.000 0.000) 1.304 7.114 ( -8.046 0.000 0.000) 8.046 7.114 ( 8.046 0.000 0.000) 8.046 7.193 ( -0.980 0.000 0.000) 0.980 7.193 ( 0.980 0.000 0.000) 0.980 7.221 ( -0.637 0.000 0.000) 0.637 7.221 ( 0.637 0.000 0.000) 0.637 7.328 ( -13.161 0.000 0.000) 13.161 7.328 ( 13.161 0.000 0.000) 13.161 7.699 ( -4.272 0.000 0.000) 4.272 7.699 ( 4.272 0.000 0.000) 4.272 7.875 ( -1.760 0.000 0.000) 1.760 7.875 ( 1.760 0.000 0.000) 1.760 8.386 ( -1.681 0.000 0.000) 1.681 8.386 ( 1.681 0.000 0.000) 1.681 8.471 ( -2.750 0.000 0.000) 2.750 8.471 ( 2.750 0.000 0.000) 2.750 9.067 ( -7.513 0.000 0.000) 7.513 9.067 ( 7.513 0.000 0.000) 7.513 9.346 ( -5.993 0.000 0.000) 5.993 9.346 ( 5.993 0.000 0.000) 5.993 9.927 ( -0.586 0.000 0.000) 0.586 9.927 ( 0.586 0.000 0.000) 0.586 10.210 ( -4.696 0.000 0.000) 4.696 10.210 ( 4.696 0.000 0.000) 4.696 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 0.000 28.710 0.000) 28.710 0.623 ( 0.000 31.760 0.000) 31.760 1.064 ( 0.000 54.336 0.000) 54.336 1.382 ( 0.000 7.806 0.000) 7.806 1.497 ( 0.000 7.380 0.000) 7.380 1.838 ( 0.000 3.841 0.000) 3.841 1.902 ( 0.000 8.487 0.000) 8.487 2.062 ( 0.000 2.609 0.000) 2.609 2.065 ( 0.000 5.750 0.000) 5.750 2.118 ( 0.000 10.762 0.000) 10.762 2.144 ( 0.000 11.320 0.000) 11.320 2.285 ( 0.000 2.297 0.000) 2.297 2.286 ( 0.000 -7.353 0.000) 7.353 2.634 ( 0.000 8.176 0.000) 8.176 2.658 ( 0.000 11.546 0.000) 11.546 2.699 ( 0.000 5.219 0.000) 5.219 2.757 ( 0.000 3.812 0.000) 3.812 2.771 ( 0.000 1.113 0.000) 1.113 2.821 ( 0.000 14.153 0.000) 14.153 2.902 ( 0.000 3.050 0.000) 3.050 3.028 ( 0.000 16.509 0.000) 16.509 3.078 ( 0.000 4.273 0.000) 4.273 3.089 ( 0.000 5.335 0.000) 5.335 3.305 ( 0.000 12.065 0.000) 12.065 3.386 ( 0.000 4.624 0.000) 4.624 3.387 ( 0.000 7.056 0.000) 7.056 3.632 ( 0.000 2.145 0.000) 2.145 3.847 ( 0.000 1.559 0.000) 1.559 3.907 ( 0.000 -1.067 0.000) 1.067 3.929 ( 0.000 5.967 0.000) 5.967 4.049 ( 0.000 -3.076 0.000) 3.076 4.149 ( 0.000 -4.026 0.000) 4.026 4.212 ( 0.000 -3.752 0.000) 3.752 4.248 ( 0.000 -1.479 0.000) 1.479 4.544 ( 0.000 0.854 0.000) 0.854 4.610 ( 0.000 -0.696 0.000) 0.696 4.623 ( 0.000 -3.965 0.000) 3.965 4.911 ( 0.000 -5.261 0.000) 5.261 5.026 ( 0.000 -6.340 0.000) 6.340 5.082 ( 0.000 -3.811 0.000) 3.811 6.022 ( 0.000 7.912 0.000) 7.912 6.098 ( 0.000 8.924 0.000) 8.924 6.108 ( 0.000 -5.245 0.000) 5.245 6.215 ( 0.000 -0.565 0.000) 0.565 6.244 ( 0.000 -2.988 0.000) 2.988 6.298 ( 0.000 -2.063 0.000) 2.063 6.299 ( 0.000 6.649 0.000) 6.649 6.363 ( 0.000 1.676 0.000) 1.676 6.435 ( 0.000 -4.328 0.000) 4.328 6.498 ( 0.000 8.005 0.000) 8.005 6.510 ( 0.000 5.558 0.000) 5.558 6.518 ( 0.000 2.955 0.000) 2.955 6.588 ( 0.000 7.287 0.000) 7.287 6.600 ( 0.000 8.327 0.000) 8.327 6.694 ( 0.000 4.119 0.000) 4.119 6.705 ( 0.000 5.225 0.000) 5.225 6.726 ( 0.000 3.789 0.000) 3.789 6.750 ( 0.000 -3.493 0.000) 3.493 6.774 ( 0.000 5.352 0.000) 5.352 6.995 ( 0.000 -2.467 0.000) 2.467 6.996 ( 0.000 -1.500 0.000) 1.500 7.123 ( 0.000 0.096 0.000) 0.096 7.233 ( 0.000 1.607 0.000) 1.607 7.251 ( 0.000 5.682 0.000) 5.682 7.271 ( 0.000 3.048 0.000) 3.048 7.272 ( 0.000 7.847 0.000) 7.847 7.314 ( 0.000 -1.503 0.000) 1.503 7.620 ( 0.000 -0.408 0.000) 0.408 7.751 ( 0.000 1.006 0.000) 1.006 7.796 ( 0.000 -0.738 0.000) 0.738 7.851 ( 0.000 3.333 0.000) 3.333 7.886 ( 0.000 -3.416 0.000) 3.416 8.367 ( 0.000 -3.204 0.000) 3.204 8.450 ( 0.000 -4.845 0.000) 4.845 8.489 ( 0.000 -3.575 0.000) 3.575 8.615 ( 0.000 -4.925 0.000) 4.925 8.792 ( 0.000 -2.708 0.000) 2.708 9.069 ( 0.000 -5.437 0.000) 5.437 9.242 ( 0.000 -7.361 0.000) 7.361 9.716 ( 0.000 -3.303 0.000) 3.303 9.765 ( 0.000 -4.614 0.000) 4.614 9.890 ( 0.000 -6.038 0.000) 6.038 10.023 ( 0.000 -4.723 0.000) 4.723 10.259 ( 0.000 -8.641 0.000) 8.641 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 19.427 16.155 0.000) 25.266 0.794 ( 13.798 23.817 0.000) 27.525 1.353 ( 16.036 32.815 0.000) 36.524 1.406 ( -4.329 11.561 0.000) 12.345 1.702 ( 20.667 11.264 0.000) 23.537 1.707 ( -15.147 6.384 0.000) 16.437 1.776 ( -5.924 7.260 0.000) 9.371 2.024 ( -4.354 4.907 0.000) 6.561 2.036 ( 2.022 4.022 0.000) 4.501 2.145 ( -2.494 5.085 0.000) 5.664 2.167 ( 4.582 11.381 0.000) 12.269 2.258 ( -2.851 4.218 0.000) 5.092 2.368 ( 2.135 -1.835 0.000) 2.815 2.509 ( -8.538 10.660 0.000) 13.658 2.645 ( -1.837 8.242 0.000) 8.445 2.716 ( 2.048 2.165 0.000) 2.980 2.818 ( 6.601 4.005 0.000) 7.721 2.831 ( 4.478 2.234 0.000) 5.005 2.879 ( 3.496 10.559 0.000) 11.123 2.909 ( -3.479 8.917 0.000) 9.571 3.005 ( -2.029 13.518 0.000) 13.669 3.045 ( -3.031 3.710 0.000) 4.791 3.062 ( -2.454 5.226 0.000) 5.773 3.073 ( -11.598 12.025 0.000) 16.707 3.457 ( 0.156 0.850 0.000) 0.864 3.477 ( 7.480 7.436 0.000) 10.547 3.692 ( 4.545 3.247 0.000) 5.586 3.725 ( -7.392 2.880 0.000) 7.933 3.904 ( -1.698 1.188 0.000) 2.072 3.939 ( 0.474 -2.674 0.000) 2.716 4.134 ( 1.540 -0.094 0.000) 1.543 4.167 ( 1.669 -4.656 0.000) 4.946 4.233 ( 2.476 -6.006 0.000) 6.497 4.273 ( 0.141 -3.162 0.000) 3.165 4.419 ( -5.182 1.711 0.000) 5.457 4.548 ( -6.515 -3.957 0.000) 7.622 4.665 ( 3.001 -1.866 0.000) 3.534 4.840 ( -5.126 -3.707 0.000) 6.326 5.089 ( 4.180 -6.020 0.000) 7.329 5.107 ( 2.312 -4.140 0.000) 4.742 6.016 ( -0.784 3.909 0.000) 3.987 6.053 ( -4.357 1.461 0.000) 4.596 6.116 ( -0.432 0.099 0.000) 0.444 6.174 ( -1.842 2.221 0.000) 2.885 6.251 ( 6.359 -1.625 0.000) 6.563 6.272 ( -2.296 7.008 0.000) 7.375 6.389 ( 1.686 4.239 0.000) 4.562 6.389 ( 0.052 8.756 0.000) 8.756 6.446 ( 2.662 0.854 0.000) 2.795 6.496 ( 5.316 -2.713 0.000) 5.968 6.537 ( 0.855 2.373 0.000) 2.522 6.571 ( 1.938 6.722 0.000) 6.996 6.592 ( 0.303 5.785 0.000) 5.793 6.603 ( 0.307 8.071 0.000) 8.077 6.689 ( -0.956 4.658 0.000) 4.755 6.699 ( -0.664 4.902 0.000) 4.947 6.743 ( 1.523 5.807 0.000) 6.003 6.786 ( 2.456 -2.397 0.000) 3.432 6.890 ( 5.510 -0.193 0.000) 5.513 6.894 ( -5.553 -0.897 0.000) 5.625 6.991 ( 3.982 -1.232 0.000) 4.168 7.122 ( -2.696 7.050 0.000) 7.548 7.213 ( -3.378 -0.526 0.000) 3.418 7.251 ( -0.464 3.542 0.000) 3.572 7.251 ( 0.086 4.318 0.000) 4.319 7.265 ( -0.082 3.553 0.000) 3.554 7.308 ( -0.327 5.099 0.000) 5.110 7.562 ( -9.908 6.907 0.000) 12.078 7.640 ( 1.892 -0.097 0.000) 1.895 7.802 ( 0.284 1.192 0.000) 1.225 7.826 ( -2.800 -1.338 0.000) 3.104 7.881 ( 2.014 2.690 0.000) 3.360 8.351 ( -0.600 -3.085 0.000) 3.143 8.421 ( -1.097 -3.997 0.000) 4.145 8.422 ( -4.314 -3.270 0.000) 5.413 8.535 ( -5.892 -4.434 0.000) 7.374 8.885 ( 7.011 -2.600 0.000) 7.478 9.152 ( 6.541 -5.346 0.000) 8.448 9.184 ( -5.125 -5.280 0.000) 7.358 9.485 ( -9.870 2.491 0.000) 10.179 9.827 ( 1.165 -8.129 0.000) 8.212 9.878 ( -1.061 -6.340 0.000) 6.428 10.059 ( 3.055 -5.770 0.000) 6.528 10.221 ( -3.295 -8.168 0.000) 8.808 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -13.449 14.265 0.000) 19.605 1.116 ( 13.449 14.265 0.000) 19.605 1.228 ( -24.468 6.014 0.000) 25.196 1.228 ( 24.468 6.014 0.000) 25.196 1.798 ( -3.299 7.825 0.000) 8.492 1.798 ( 3.299 7.825 0.000) 8.492 1.833 ( -13.000 15.315 0.000) 20.088 1.833 ( 13.000 15.315 0.000) 20.088 2.129 ( -2.051 4.858 0.000) 5.273 2.129 ( 2.051 4.858 0.000) 5.273 2.285 ( -12.509 7.174 0.000) 14.420 2.285 ( 12.509 7.174 0.000) 14.420 2.321 ( -10.006 12.820 0.000) 16.263 2.321 ( 10.006 12.820 0.000) 16.263 2.621 ( -2.576 5.599 0.000) 6.163 2.621 ( 2.576 5.599 0.000) 6.163 2.869 ( -2.607 11.871 0.000) 12.154 2.869 ( 2.607 11.871 0.000) 12.154 2.943 ( -4.701 0.785 0.000) 4.766 2.943 ( 4.701 0.785 0.000) 4.766 2.983 ( -1.470 4.567 0.000) 4.798 2.983 ( 1.470 4.567 0.000) 4.798 3.024 ( -0.077 6.255 0.000) 6.256 3.024 ( 0.077 6.255 0.000) 6.256 3.458 ( -4.071 6.948 0.000) 8.053 3.458 ( 4.071 6.948 0.000) 8.053 3.738 ( -2.521 3.467 0.000) 4.286 3.738 ( 2.521 3.467 0.000) 4.286 3.922 ( -1.971 -2.928 0.000) 3.529 3.922 ( 1.971 -2.928 0.000) 3.529 4.122 ( -2.430 2.868 0.000) 3.759 4.122 ( 2.430 2.868 0.000) 3.759 4.261 ( -0.669 -4.399 0.000) 4.450 4.261 ( 0.669 -4.399 0.000) 4.450 4.430 ( -3.812 -4.392 0.000) 5.815 4.430 ( 3.812 -4.392 0.000) 5.815 4.742 ( -4.109 -2.544 0.000) 4.833 4.742 ( 4.109 -2.544 0.000) 4.833 5.141 ( -0.111 -5.300 0.000) 5.301 5.141 ( 0.111 -5.300 0.000) 5.301 6.000 ( -0.216 -1.295 0.000) 1.313 6.000 ( 0.216 -1.295 0.000) 1.313 6.143 ( -1.843 4.024 0.000) 4.426 6.143 ( 1.843 4.024 0.000) 4.426 6.266 ( -2.104 7.478 0.000) 7.768 6.266 ( 2.104 7.478 0.000) 7.768 6.404 ( -0.791 4.666 0.000) 4.733 6.404 ( 0.791 4.666 0.000) 4.733 6.533 ( -2.028 1.413 0.000) 2.472 6.533 ( 2.028 1.413 0.000) 2.472 6.590 ( -0.487 6.394 0.000) 6.412 6.590 ( 0.487 6.394 0.000) 6.412 6.601 ( -2.480 1.780 0.000) 3.053 6.601 ( 2.480 1.780 0.000) 3.053 6.683 ( -0.492 3.209 0.000) 3.247 6.683 ( 0.492 3.209 0.000) 3.247 6.778 ( -2.069 1.243 0.000) 2.414 6.778 ( 2.069 1.243 0.000) 2.414 6.852 ( -2.314 4.428 0.000) 4.996 6.852 ( 2.314 4.428 0.000) 4.996 7.122 ( -3.460 1.934 0.000) 3.963 7.122 ( 3.460 1.934 0.000) 3.963 7.201 ( -6.027 -1.346 0.000) 6.175 7.201 ( 6.027 -1.346 0.000) 6.175 7.261 ( -0.397 4.338 0.000) 4.356 7.261 ( 0.397 4.338 0.000) 4.356 7.368 ( -8.234 4.421 0.000) 9.346 7.368 ( 8.234 4.421 0.000) 9.346 7.700 ( -3.876 0.087 0.000) 3.877 7.700 ( 3.876 0.087 0.000) 3.877 7.887 ( -2.133 1.510 0.000) 2.614 7.887 ( 2.133 1.510 0.000) 2.614 8.359 ( -1.436 -2.874 0.000) 3.213 8.359 ( 1.436 -2.874 0.000) 3.213 8.431 ( -2.840 -3.882 0.000) 4.810 8.431 ( 2.840 -3.882 0.000) 4.810 9.045 ( -7.481 -3.131 0.000) 8.110 9.045 ( 7.481 -3.131 0.000) 8.110 9.307 ( -7.704 -3.240 0.000) 8.358 9.307 ( 7.704 -3.240 0.000) 8.358 9.851 ( -1.290 -7.135 0.000) 7.251 9.851 ( 1.290 -7.135 0.000) 7.251 10.138 ( -4.111 -7.095 0.000) 8.200 10.138 ( 4.111 -7.095 0.000) 8.200 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 0.000 27.550 0.000) 27.550 1.226 ( 0.000 30.008 0.000) 30.008 1.587 ( 0.000 12.749 0.000) 12.749 1.709 ( 0.000 13.829 0.000) 13.829 1.947 ( 0.000 6.949 0.000) 6.949 2.062 ( 0.000 7.754 0.000) 7.754 2.098 ( 0.000 50.014 0.000) 50.014 2.139 ( 0.000 6.249 0.000) 6.249 2.193 ( 0.000 8.026 0.000) 8.026 2.215 ( 0.000 0.152 0.000) 0.152 2.359 ( 0.000 6.727 0.000) 6.727 2.374 ( 0.000 10.557 0.000) 10.557 2.424 ( 0.000 17.330 0.000) 17.330 2.684 ( 0.000 0.706 0.000) 0.706 2.798 ( 0.000 2.278 0.000) 2.278 2.853 ( 0.000 4.985 0.000) 4.985 2.919 ( 0.000 14.120 0.000) 14.120 2.921 ( 0.000 12.982 0.000) 12.982 2.974 ( 0.000 4.966 0.000) 4.966 3.070 ( 0.000 4.157 0.000) 4.157 3.227 ( 0.000 8.246 0.000) 8.246 3.334 ( 0.000 26.660 0.000) 26.660 3.355 ( 0.000 11.260 0.000) 11.260 3.492 ( 0.000 6.349 0.000) 6.349 3.594 ( 0.000 15.707 0.000) 15.707 3.598 ( 0.000 15.347 0.000) 15.347 3.698 ( 0.000 3.888 0.000) 3.888 3.896 ( 0.000 0.955 0.000) 0.955 3.901 ( 0.000 3.847 0.000) 3.847 4.035 ( 0.000 3.638 0.000) 3.638 4.076 ( 0.000 -1.815 0.000) 1.815 4.124 ( 0.000 10.831 0.000) 10.831 4.155 ( 0.000 -0.316 0.000) 0.316 4.228 ( 0.000 2.904 0.000) 2.904 4.514 ( 0.000 -6.998 0.000) 6.998 4.594 ( 0.000 5.198 0.000) 5.198 4.599 ( 0.000 -0.385 0.000) 0.385 4.772 ( 0.000 -8.779 0.000) 8.779 4.878 ( 0.000 -8.352 0.000) 8.352 4.983 ( 0.000 -6.006 0.000) 6.006 6.005 ( 0.000 -5.425 0.000) 5.425 6.111 ( 0.000 -1.163 0.000) 1.163 6.147 ( 0.000 -6.367 0.000) 6.367 6.209 ( 0.000 -1.000 0.000) 1.000 6.245 ( 0.000 -2.558 0.000) 2.558 6.304 ( 0.000 -4.828 0.000) 4.828 6.304 ( 0.000 10.260 0.000) 10.260 6.393 ( 0.000 2.137 0.000) 2.137 6.463 ( 0.000 7.971 0.000) 7.971 6.643 ( 0.000 7.016 0.000) 7.016 6.653 ( 0.000 8.539 0.000) 8.539 6.678 ( 0.000 9.097 0.000) 9.097 6.680 ( 0.000 -2.775 0.000) 2.775 6.699 ( 0.000 -0.729 0.000) 0.729 6.751 ( 0.000 6.253 0.000) 6.253 6.766 ( 0.000 7.112 0.000) 7.112 6.840 ( 0.000 10.064 0.000) 10.064 6.844 ( 0.000 7.924 0.000) 7.924 6.942 ( 0.000 -2.687 0.000) 2.687 6.965 ( 0.000 10.729 0.000) 10.729 7.003 ( 0.000 2.346 0.000) 2.346 7.134 ( 0.000 1.444 0.000) 1.444 7.177 ( 0.000 -6.160 0.000) 6.160 7.346 ( 0.000 4.534 0.000) 4.534 7.353 ( 0.000 4.105 0.000) 4.105 7.360 ( 0.000 4.845 0.000) 4.845 7.417 ( 0.000 6.787 0.000) 6.787 7.609 ( 0.000 -0.662 0.000) 0.662 7.778 ( 0.000 -0.523 0.000) 0.523 7.780 ( 0.000 -0.642 0.000) 0.642 7.820 ( 0.000 -0.262 0.000) 0.262 7.934 ( 0.000 4.394 0.000) 4.394 8.284 ( 0.000 -5.108 0.000) 5.108 8.327 ( 0.000 -7.142 0.000) 7.142 8.389 ( 0.000 -6.533 0.000) 6.533 8.468 ( 0.000 -10.195 0.000) 10.195 8.736 ( 0.000 -2.496 0.000) 2.496 8.956 ( 0.000 -4.917 0.000) 4.917 9.058 ( 0.000 -10.757 0.000) 10.757 9.626 ( 0.000 -9.654 0.000) 9.654 9.631 ( 0.000 -5.226 0.000) 5.226 9.735 ( 0.000 -9.312 0.000) 9.312 9.903 ( 0.000 -7.186 0.000) 7.186 10.039 ( 0.000 -13.176 0.000) 13.176 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 5.353 23.858 0.000) 24.451 1.304 ( 6.779 27.107 0.000) 27.941 1.629 ( -3.371 14.991 0.000) 15.366 1.805 ( 10.884 14.176 0.000) 17.872 1.842 ( -16.398 7.275 0.000) 17.939 1.928 ( -2.419 8.093 0.000) 8.446 2.147 ( -4.518 10.315 0.000) 11.261 2.160 ( 2.706 8.380 0.000) 8.806 2.252 ( 0.392 5.831 0.000) 5.844 2.270 ( 7.477 23.795 0.000) 24.942 2.340 ( 1.355 10.019 0.000) 10.111 2.425 ( 9.131 21.699 0.000) 23.542 2.434 ( 1.344 6.334 0.000) 6.475 2.747 ( -9.000 9.283 0.000) 12.930 2.794 ( 6.209 9.771 0.000) 11.577 2.828 ( -1.570 6.584 0.000) 6.769 2.881 ( 3.707 2.820 0.000) 4.657 2.892 ( 1.965 7.713 0.000) 7.959 3.041 ( 1.038 6.513 0.000) 6.595 3.055 ( -2.370 1.996 0.000) 3.098 3.194 ( -3.068 7.868 0.000) 8.445 3.329 ( 0.211 26.804 0.000) 26.804 3.331 ( -5.537 14.079 0.000) 15.128 3.411 ( -9.994 23.396 0.000) 25.441 3.536 ( 3.386 5.927 0.000) 6.826 3.693 ( 7.417 12.371 0.000) 14.424 3.750 ( 4.010 2.635 0.000) 4.798 3.804 ( -7.122 4.623 0.000) 8.491 3.887 ( -1.364 -0.120 0.000) 1.370 3.967 ( -4.916 2.939 0.000) 5.728 4.100 ( 3.434 -3.024 0.000) 4.576 4.201 ( 3.198 4.468 0.000) 5.495 4.205 ( 2.356 11.719 0.000) 11.953 4.235 ( 0.822 -0.973 0.000) 1.273 4.455 ( -5.111 -5.731 0.000) 7.679 4.493 ( -6.030 6.431 0.000) 8.815 4.624 ( 1.458 -1.871 0.000) 2.372 4.737 ( -2.697 -6.707 0.000) 7.229 4.943 ( 4.315 -8.483 0.000) 9.517 5.000 ( 1.225 -6.622 0.000) 6.734 6.012 ( -5.834 -3.136 0.000) 6.623 6.030 ( -5.083 -1.631 0.000) 5.339 6.081 ( 5.431 -4.720 0.000) 7.195 6.215 ( -0.136 -0.381 0.000) 0.405 6.318 ( 2.959 2.531 0.000) 3.893 6.355 ( 2.485 -2.638 0.000) 3.624 6.388 ( 5.890 0.376 0.000) 5.902 6.428 ( 3.675 1.553 0.000) 3.989 6.485 ( 1.075 3.876 0.000) 4.022 6.576 ( -3.998 7.108 0.000) 8.155 6.624 ( -2.215 7.412 0.000) 7.736 6.716 ( 1.433 5.293 0.000) 5.483 6.731 ( 3.373 -0.550 0.000) 3.418 6.740 ( -2.278 3.926 0.000) 4.539 6.760 ( 1.118 1.485 0.000) 1.859 6.788 ( 1.587 8.585 0.000) 8.731 6.800 ( -1.323 5.892 0.000) 6.039 6.860 ( 3.712 6.698 0.000) 7.658 6.914 ( -0.592 4.286 0.000) 4.327 6.946 ( 1.035 6.415 0.000) 6.498 7.006 ( -0.178 2.346 0.000) 2.353 7.172 ( 1.073 0.752 0.000) 1.310 7.175 ( -0.203 -1.766 0.000) 1.777 7.317 ( -2.241 3.219 0.000) 3.922 7.340 ( -0.245 4.472 0.000) 4.478 7.369 ( -0.053 5.636 0.000) 5.637 7.428 ( 0.803 6.267 0.000) 6.318 7.636 ( 2.451 -0.316 0.000) 2.471 7.645 ( -8.678 2.020 0.000) 8.910 7.786 ( -2.468 -1.508 0.000) 2.892 7.859 ( 3.065 3.870 0.000) 4.937 7.958 ( 1.386 4.572 0.000) 4.778 8.267 ( -0.118 -5.124 0.000) 5.125 8.315 ( -0.905 -6.379 0.000) 6.442 8.330 ( -4.122 -6.053 0.000) 7.323 8.415 ( -4.010 -7.771 0.000) 8.744 8.806 ( 5.302 -5.276 0.000) 7.480 9.017 ( -3.556 -10.539 0.000) 11.123 9.046 ( 7.665 -4.466 0.000) 8.871 9.485 ( -10.128 -3.397 0.000) 10.682 9.658 ( 0.892 -8.617 0.000) 8.663 9.719 ( -1.411 -9.379 0.000) 9.484 9.912 ( 1.263 -8.717 0.000) 8.808 10.012 ( -2.285 -12.491 0.000) 12.699 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( -20.689 12.551 0.000) 24.199 1.403 ( 20.689 12.551 0.000) 24.199 1.480 ( -8.872 20.908 0.000) 22.712 1.480 ( 8.872 20.908 0.000) 22.712 1.989 ( -4.373 11.608 0.000) 12.405 1.989 ( 4.373 11.608 0.000) 12.405 2.086 ( -9.887 10.152 0.000) 14.171 2.086 ( 9.887 10.152 0.000) 14.171 2.252 ( -3.600 6.465 0.000) 7.400 2.252 ( 3.600 6.465 0.000) 7.400 2.441 ( -4.180 7.888 0.000) 8.927 2.441 ( 4.180 7.888 0.000) 8.927 2.656 ( -0.787 13.448 0.000) 13.471 2.656 ( 0.787 13.448 0.000) 13.471 2.833 ( -6.749 19.801 0.000) 20.920 2.833 ( 6.749 19.801 0.000) 20.920 2.940 ( -0.342 2.341 0.000) 2.366 2.940 ( 0.342 2.341 0.000) 2.366 3.022 ( -0.812 4.714 0.000) 4.784 3.022 ( 0.812 4.714 0.000) 4.784 3.133 ( -1.355 10.092 0.000) 10.183 3.133 ( 1.355 10.092 0.000) 10.183 3.349 ( -1.252 23.802 0.000) 23.835 3.349 ( 1.252 23.802 0.000) 23.835 3.634 ( -6.371 8.428 0.000) 10.564 3.634 ( 6.371 8.428 0.000) 10.564 3.834 ( -3.164 2.950 0.000) 4.326 3.834 ( 3.164 2.950 0.000) 4.326 3.868 ( -5.711 2.592 0.000) 6.271 3.868 ( 5.711 2.592 0.000) 6.271 4.180 ( -3.973 -2.461 0.000) 4.674 4.180 ( 3.973 -2.461 0.000) 4.674 4.241 ( -0.887 9.015 0.000) 9.058 4.241 ( 0.887 9.015 0.000) 9.058 4.398 ( -1.827 1.859 0.000) 2.606 4.398 ( 1.827 1.859 0.000) 2.606 4.675 ( -2.972 -4.114 0.000) 5.075 4.675 ( 2.972 -4.114 0.000) 5.075 5.007 ( -1.171 -8.160 0.000) 8.244 5.007 ( 1.171 -8.160 0.000) 8.244 5.958 ( -0.879 -2.252 0.000) 2.418 5.958 ( 0.879 -2.252 0.000) 2.418 6.182 ( -3.276 -1.322 0.000) 3.533 6.182 ( 3.276 -1.322 0.000) 3.533 6.371 ( -1.147 0.672 0.000) 1.329 6.371 ( 1.147 0.672 0.000) 1.329 6.475 ( -0.479 3.129 0.000) 3.166 6.475 ( 0.479 3.129 0.000) 3.166 6.522 ( -0.005 0.607 0.000) 0.607 6.522 ( 0.005 0.607 0.000) 0.607 6.611 ( -4.892 0.958 0.000) 4.985 6.611 ( 4.892 0.958 0.000) 4.985 6.750 ( -1.004 4.073 0.000) 4.194 6.750 ( 1.004 4.073 0.000) 4.194 6.801 ( -0.579 6.472 0.000) 6.498 6.801 ( 0.579 6.472 0.000) 6.498 6.827 ( -3.347 5.943 0.000) 6.821 6.827 ( 3.347 5.943 0.000) 6.821 6.948 ( -3.392 5.479 0.000) 6.443 6.948 ( 3.392 5.479 0.000) 6.443 7.143 ( -5.720 -0.418 0.000) 5.735 7.143 ( 5.720 -0.418 0.000) 5.735 7.210 ( -6.550 3.262 0.000) 7.317 7.210 ( 6.550 3.262 0.000) 7.317 7.354 ( -1.103 4.736 0.000) 4.863 7.354 ( 1.103 4.736 0.000) 4.863 7.474 ( -4.894 5.684 0.000) 7.501 7.474 ( 4.894 5.684 0.000) 7.501 7.705 ( -3.867 0.664 0.000) 3.924 7.705 ( 3.867 0.664 0.000) 3.924 7.943 ( -3.269 4.037 0.000) 5.194 7.943 ( 3.269 4.037 0.000) 5.194 8.274 ( -0.666 -5.772 0.000) 5.810 8.274 ( 0.666 -5.772 0.000) 5.810 8.333 ( -3.076 -5.765 0.000) 6.534 8.333 ( 3.076 -5.765 0.000) 6.534 8.922 ( -5.167 -8.845 0.000) 10.244 8.922 ( 5.167 -8.845 0.000) 10.244 9.250 ( -11.005 -2.738 0.000) 11.341 9.250 ( 11.005 -2.738 0.000) 11.341 9.684 ( -1.599 -9.249 0.000) 9.386 9.684 ( 1.599 -9.249 0.000) 9.386 9.956 ( -2.644 -10.878 0.000) 11.195 9.956 ( 2.644 -10.878 0.000) 11.195 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( 0.000 23.983 0.000) 23.983 1.775 ( 0.000 25.956 0.000) 25.956 1.853 ( 0.000 14.122 0.000) 14.122 1.999 ( 0.000 15.139 0.000) 15.139 2.089 ( 0.000 7.317 0.000) 7.317 2.185 ( 0.000 5.647 0.000) 5.647 2.291 ( 0.000 7.332 0.000) 7.332 2.322 ( 0.000 11.058 0.000) 11.058 2.379 ( 0.000 11.104 0.000) 11.104 2.434 ( 0.000 5.705 0.000) 5.705 2.563 ( 0.000 9.545 0.000) 9.545 2.700 ( 0.000 10.525 0.000) 10.525 2.725 ( 0.000 3.846 0.000) 3.846 2.841 ( 0.000 3.882 0.000) 3.882 2.899 ( 0.000 -0.146 0.000) 0.146 3.074 ( 0.000 -2.110 0.000) 2.110 3.085 ( 0.000 29.762 0.000) 29.762 3.124 ( 0.000 9.304 0.000) 9.304 3.146 ( 0.000 23.994 0.000) 23.994 3.166 ( 0.000 10.345 0.000) 10.345 3.381 ( 0.000 6.829 0.000) 6.829 3.432 ( 0.000 -1.649 0.000) 1.649 3.573 ( 0.000 3.341 0.000) 3.341 3.707 ( 0.000 -3.017 0.000) 3.017 3.742 ( 0.000 0.775 0.000) 0.775 3.791 ( 0.000 0.944 0.000) 0.944 3.956 ( 0.000 28.286 0.000) 28.286 4.065 ( 0.000 13.758 0.000) 13.758 4.101 ( 0.000 17.421 0.000) 17.421 4.143 ( 0.000 1.289 0.000) 1.289 4.145 ( 0.000 6.978 0.000) 6.978 4.208 ( 0.000 13.243 0.000) 13.243 4.244 ( 0.000 8.641 0.000) 8.641 4.364 ( 0.000 -7.810 0.000) 7.810 4.555 ( 0.000 22.680 0.000) 22.680 4.589 ( 0.000 -1.092 0.000) 1.092 4.590 ( 0.000 -8.637 0.000) 8.637 4.737 ( 0.000 -4.001 0.000) 4.001 4.781 ( 0.000 14.600 0.000) 14.600 4.875 ( 0.000 -3.758 0.000) 3.758 5.896 ( 0.000 -5.654 0.000) 5.654 5.991 ( 0.000 -9.264 0.000) 9.264 6.013 ( 0.000 -7.336 0.000) 7.336 6.114 ( 0.000 -7.841 0.000) 7.841 6.216 ( 0.000 -0.163 0.000) 0.163 6.275 ( 0.000 1.332 0.000) 1.332 6.425 ( 0.000 0.854 0.000) 0.854 6.448 ( 0.000 3.229 0.000) 3.229 6.590 ( 0.000 2.589 0.000) 2.589 6.677 ( 0.000 3.466 0.000) 3.466 6.728 ( 0.000 5.028 0.000) 5.028 6.730 ( 0.000 0.471 0.000) 0.471 6.789 ( 0.000 3.404 0.000) 3.404 6.807 ( 0.000 2.191 0.000) 2.191 6.833 ( 0.000 2.829 0.000) 2.829 6.851 ( 0.000 3.641 0.000) 3.641 6.929 ( 0.000 2.473 0.000) 2.473 6.962 ( 0.000 4.880 0.000) 4.880 7.049 ( 0.000 -2.830 0.000) 2.830 7.051 ( 0.000 2.978 0.000) 2.978 7.079 ( 0.000 9.463 0.000) 9.463 7.164 ( 0.000 8.465 0.000) 8.465 7.198 ( 0.000 4.558 0.000) 4.558 7.422 ( 0.000 2.174 0.000) 2.174 7.425 ( 0.000 1.815 0.000) 1.815 7.435 ( 0.000 4.260 0.000) 4.260 7.536 ( 0.000 5.291 0.000) 5.291 7.607 ( 0.000 1.130 0.000) 1.130 7.724 ( 0.000 -2.320 0.000) 2.320 7.783 ( 0.000 1.180 0.000) 1.180 7.894 ( 0.000 4.778 0.000) 4.778 7.984 ( 0.000 -0.071 0.000) 0.071 8.185 ( 0.000 -4.544 0.000) 4.544 8.200 ( 0.000 -5.304 0.000) 5.304 8.244 ( 0.000 -11.486 0.000) 11.486 8.250 ( 0.000 -7.290 0.000) 7.290 8.704 ( 0.000 -0.910 0.000) 0.910 8.852 ( 0.000 -10.036 0.000) 10.036 8.901 ( 0.000 -0.992 0.000) 0.992 9.397 ( 0.000 -13.626 0.000) 13.626 9.523 ( 0.000 -5.648 0.000) 5.648 9.552 ( 0.000 -8.986 0.000) 8.986 9.755 ( 0.000 -7.925 0.000) 7.925 9.777 ( 0.000 -13.141 0.000) 13.141 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -0.601 22.252 0.000) 22.260 1.809 ( 2.726 23.845 0.000) 24.001 1.931 ( 1.699 14.831 0.000) 14.928 1.990 ( -14.116 8.463 0.000) 16.459 2.088 ( 1.808 8.168 0.000) 8.366 2.092 ( 8.774 15.286 0.000) 17.625 2.341 ( -4.107 10.112 0.000) 10.914 2.355 ( 0.990 11.177 0.000) 11.220 2.386 ( 4.485 7.839 0.000) 9.031 2.415 ( -1.966 6.434 0.000) 6.728 2.517 ( -0.661 7.580 0.000) 7.609 2.560 ( -1.618 7.109 0.000) 7.290 2.818 ( -7.432 0.364 0.000) 7.441 2.894 ( 0.793 4.104 0.000) 4.180 2.951 ( 5.605 4.262 0.000) 7.042 3.013 ( -4.644 3.841 0.000) 6.027 3.019 ( 1.844 8.705 0.000) 8.898 3.072 ( -0.729 3.001 0.000) 3.089 3.170 ( -1.403 6.072 0.000) 6.232 3.249 ( 8.924 39.374 0.000) 40.372 3.340 ( -2.467 7.605 0.000) 7.995 3.574 ( 7.749 8.943 0.000) 11.833 3.598 ( 2.692 1.111 0.000) 2.912 3.742 ( 2.381 -1.237 0.000) 2.683 3.751 ( -0.924 0.114 0.000) 0.931 3.769 ( -1.334 2.788 0.000) 3.091 3.921 ( -3.136 27.819 0.000) 27.995 3.933 ( -8.501 17.464 0.000) 19.423 4.073 ( -0.286 4.852 0.000) 4.861 4.116 ( 0.420 16.298 0.000) 16.303 4.141 ( -1.708 7.673 0.000) 7.861 4.258 ( 1.608 4.111 0.000) 4.415 4.336 ( -0.723 -5.166 0.000) 5.217 4.337 ( 3.198 8.788 0.000) 9.352 4.541 ( 0.071 14.027 0.000) 14.027 4.581 ( -0.293 -0.548 0.000) 0.621 4.617 ( 1.407 1.889 0.000) 2.356 4.705 ( -2.826 10.381 0.000) 10.759 4.806 ( 2.074 -0.379 0.000) 2.108 4.875 ( -0.322 -4.680 0.000) 4.691 5.946 ( -2.559 -3.894 0.000) 4.660 5.969 ( -3.179 -4.517 0.000) 5.523 5.974 ( 6.205 -5.789 0.000) 8.486 6.153 ( 1.692 -5.483 0.000) 5.739 6.242 ( 2.233 -4.771 0.000) 5.268 6.277 ( 1.729 -3.173 0.000) 3.613 6.431 ( -0.772 -0.568 0.000) 0.958 6.478 ( 2.309 2.642 0.000) 3.509 6.551 ( -1.523 0.570 0.000) 1.626 6.645 ( -6.032 -0.634 0.000) 6.065 6.696 ( -0.741 0.689 0.000) 1.012 6.770 ( -1.981 0.854 0.000) 2.157 6.776 ( -2.814 7.289 0.000) 7.814 6.795 ( -0.213 2.048 0.000) 2.059 6.827 ( 2.766 -0.791 0.000) 2.877 6.837 ( 0.256 4.719 0.000) 4.726 6.927 ( 3.062 5.821 0.000) 6.577 6.996 ( 0.884 3.320 0.000) 3.436 7.010 ( -1.950 1.088 0.000) 2.233 7.046 ( 0.108 5.103 0.000) 5.104 7.102 ( 3.016 9.632 0.000) 10.093 7.208 ( 2.437 4.850 0.000) 5.428 7.222 ( 1.249 4.398 0.000) 4.571 7.366 ( -3.004 2.037 0.000) 3.630 7.411 ( -0.484 2.488 0.000) 2.535 7.474 ( 0.171 5.192 0.000) 5.195 7.549 ( 1.123 6.020 0.000) 6.124 7.633 ( 2.892 0.267 0.000) 2.904 7.664 ( -6.392 0.372 0.000) 6.403 7.770 ( 1.547 -0.062 0.000) 1.548 7.946 ( 2.266 4.199 0.000) 4.772 8.022 ( 2.391 1.277 0.000) 2.711 8.169 ( -0.254 -4.567 0.000) 4.574 8.196 ( -0.519 -5.198 0.000) 5.223 8.202 ( -3.823 -6.718 0.000) 7.730 8.240 ( -0.494 -9.699 0.000) 9.711 8.720 ( 1.287 -2.673 0.000) 2.967 8.816 ( -2.816 -9.361 0.000) 9.775 8.983 ( 7.200 -2.664 0.000) 7.677 9.337 ( -5.641 -11.272 0.000) 12.605 9.516 ( -0.421 -5.927 0.000) 5.942 9.538 ( -1.098 -8.644 0.000) 8.713 9.740 ( -0.732 -8.618 0.000) 8.649 9.764 ( -1.064 -12.400 0.000) 12.445 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( -11.602 14.982 0.000) 18.949 1.676 ( 11.602 14.982 0.000) 18.949 1.896 ( -3.493 20.697 0.000) 20.990 1.896 ( 3.493 20.697 0.000) 20.990 2.193 ( -7.140 8.030 0.000) 10.746 2.193 ( 7.140 8.030 0.000) 10.746 2.300 ( -7.966 12.720 0.000) 15.009 2.300 ( 7.966 12.720 0.000) 15.009 2.395 ( -0.259 8.768 0.000) 8.772 2.395 ( 0.259 8.768 0.000) 8.772 2.568 ( -3.375 5.744 0.000) 6.662 2.568 ( 3.375 5.744 0.000) 6.662 2.766 ( -6.881 2.248 0.000) 7.239 2.766 ( 6.881 2.248 0.000) 7.239 2.971 ( -1.114 2.213 0.000) 2.478 2.971 ( 1.114 2.213 0.000) 2.478 3.108 ( -2.766 3.923 0.000) 4.800 3.108 ( 2.766 3.923 0.000) 4.800 3.197 ( -7.220 8.195 0.000) 10.922 3.197 ( 7.220 8.195 0.000) 10.922 3.531 ( -11.784 30.889 0.000) 33.061 3.531 ( 11.784 30.889 0.000) 33.061 3.682 ( -4.416 0.268 0.000) 4.424 3.682 ( 4.416 0.268 0.000) 4.424 3.772 ( -0.310 -0.319 0.000) 0.444 3.772 ( 0.310 -0.319 0.000) 0.444 3.851 ( -1.951 19.421 0.000) 19.519 3.851 ( 1.951 19.421 0.000) 19.519 4.097 ( -1.811 10.701 0.000) 10.853 4.097 ( 1.811 10.701 0.000) 10.853 4.185 ( -4.935 3.699 0.000) 6.167 4.185 ( 4.935 3.699 0.000) 6.167 4.359 ( -0.634 3.811 0.000) 3.864 4.359 ( 0.634 3.811 0.000) 3.864 4.571 ( -1.562 5.458 0.000) 5.677 4.571 ( 1.562 5.458 0.000) 5.677 4.644 ( -1.891 11.138 0.000) 11.297 4.644 ( 1.891 11.138 0.000) 11.297 4.852 ( -1.851 -5.697 0.000) 5.990 4.852 ( 1.851 -5.697 0.000) 5.990 5.920 ( -0.726 -1.522 0.000) 1.686 5.920 ( 0.726 -1.522 0.000) 1.686 6.112 ( -5.136 -5.050 0.000) 7.203 6.112 ( 5.136 -5.050 0.000) 7.203 6.307 ( -3.078 -4.192 0.000) 5.201 6.307 ( 3.078 -4.192 0.000) 5.201 6.437 ( -5.545 -6.684 0.000) 8.684 6.437 ( 5.545 -6.684 0.000) 8.684 6.586 ( -2.700 3.726 0.000) 4.602 6.586 ( 2.700 3.726 0.000) 4.602 6.652 ( -3.822 1.055 0.000) 3.965 6.652 ( 3.822 1.055 0.000) 3.965 6.791 ( -1.017 1.431 0.000) 1.756 6.791 ( 1.017 1.431 0.000) 1.756 6.851 ( -1.093 2.439 0.000) 2.672 6.851 ( 1.093 2.439 0.000) 2.672 6.995 ( -0.749 6.542 0.000) 6.585 6.995 ( 0.749 6.542 0.000) 6.585 7.018 ( -2.682 2.758 0.000) 3.847 7.018 ( 2.682 2.758 0.000) 3.847 7.213 ( -3.451 6.883 0.000) 7.699 7.213 ( 3.451 6.883 0.000) 7.699 7.269 ( -5.427 2.791 0.000) 6.103 7.269 ( 5.427 2.791 0.000) 6.103 7.430 ( -2.521 3.067 0.000) 3.970 7.430 ( 2.521 3.067 0.000) 3.970 7.577 ( -1.792 4.782 0.000) 5.107 7.577 ( 1.792 4.782 0.000) 5.107 7.728 ( -5.005 1.534 0.000) 5.235 7.728 ( 5.005 1.534 0.000) 5.235 8.014 ( -3.677 2.104 0.000) 4.236 8.014 ( 3.677 2.104 0.000) 4.236 8.153 ( -0.434 -5.804 0.000) 5.821 8.153 ( 0.434 -5.804 0.000) 5.821 8.218 ( -1.699 -5.965 0.000) 6.203 8.218 ( 1.699 -5.965 0.000) 6.203 8.757 ( -2.332 -6.763 0.000) 7.153 8.757 ( 2.332 -6.763 0.000) 7.153 9.170 ( -9.354 -6.193 0.000) 11.218 9.170 ( 9.354 -6.193 0.000) 11.218 9.517 ( -0.608 -7.428 0.000) 7.453 9.517 ( 0.608 -7.428 0.000) 7.453 9.741 ( -0.793 -10.653 0.000) 10.683 9.741 ( 0.793 -10.653 0.000) 10.683 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 0.000 17.346 0.000) 17.346 2.119 ( 0.000 12.903 0.000) 12.903 2.205 ( 0.000 16.956 0.000) 16.956 2.230 ( 0.000 7.488 0.000) 7.488 2.272 ( 0.000 12.708 0.000) 12.708 2.296 ( 0.000 5.710 0.000) 5.710 2.487 ( 0.000 12.872 0.000) 12.872 2.515 ( 0.000 7.839 0.000) 7.839 2.544 ( 0.000 5.494 0.000) 5.494 2.610 ( 0.000 11.486 0.000) 11.486 2.766 ( 0.000 11.787 0.000) 11.787 2.829 ( 0.000 1.047 0.000) 1.047 2.831 ( 0.000 6.605 0.000) 6.605 2.890 ( 0.000 1.876 0.000) 1.876 2.911 ( 0.000 3.609 0.000) 3.609 3.026 ( 0.000 -1.744 0.000) 1.744 3.226 ( 0.000 3.862 0.000) 3.862 3.260 ( 0.000 -5.763 0.000) 5.763 3.271 ( 0.000 4.992 0.000) 4.992 3.362 ( 0.000 0.509 0.000) 0.509 3.427 ( 0.000 -5.976 0.000) 5.976 3.555 ( 0.000 1.202 0.000) 1.202 3.583 ( 0.000 -2.570 0.000) 2.570 3.767 ( 0.000 3.209 0.000) 3.209 3.821 ( 0.000 4.271 0.000) 4.271 3.998 ( 0.000 -6.225 0.000) 6.225 4.023 ( 0.000 27.671 0.000) 27.671 4.172 ( 0.000 -5.069 0.000) 5.069 4.177 ( 0.000 5.298 0.000) 5.298 4.217 ( 0.000 -6.243 0.000) 6.243 4.308 ( 0.000 4.065 0.000) 4.065 4.464 ( 0.000 -7.071 0.000) 7.071 4.485 ( 0.000 13.323 0.000) 13.323 4.506 ( 0.000 15.311 0.000) 15.311 4.577 ( 0.000 0.187 0.000) 0.187 4.612 ( 0.000 27.140 0.000) 27.140 4.827 ( 0.000 13.808 0.000) 13.808 4.932 ( 0.000 10.746 0.000) 10.746 5.004 ( 0.000 22.209 0.000) 22.209 5.132 ( 0.000 19.486 0.000) 19.486 5.794 ( 0.000 -4.499 0.000) 4.499 5.811 ( 0.000 -8.499 0.000) 8.499 5.866 ( 0.000 -6.810 0.000) 6.810 5.954 ( 0.000 -7.904 0.000) 7.904 6.249 ( 0.000 3.766 0.000) 3.766 6.328 ( 0.000 4.195 0.000) 4.195 6.430 ( 0.000 -0.182 0.000) 0.182 6.463 ( 0.000 -0.098 0.000) 0.098 6.606 ( 0.000 0.694 0.000) 0.694 6.670 ( 0.000 -3.464 0.000) 3.464 6.732 ( 0.000 -7.065 0.000) 7.065 6.754 ( 0.000 -4.938 0.000) 4.938 6.804 ( 0.000 6.472 0.000) 6.472 6.838 ( 0.000 4.840 0.000) 4.840 6.892 ( 0.000 2.339 0.000) 2.339 6.927 ( 0.000 3.333 0.000) 3.333 7.000 ( 0.000 3.527 0.000) 3.527 7.042 ( 0.000 3.173 0.000) 3.173 7.053 ( 0.000 3.997 0.000) 3.997 7.108 ( 0.000 2.870 0.000) 2.870 7.254 ( 0.000 6.499 0.000) 6.499 7.266 ( 0.000 1.984 0.000) 1.984 7.295 ( 0.000 5.114 0.000) 5.114 7.426 ( 0.000 -1.067 0.000) 1.067 7.440 ( 0.000 0.015 0.000) 0.015 7.510 ( 0.000 3.612 0.000) 3.612 7.604 ( 0.000 1.170 0.000) 1.170 7.668 ( 0.000 4.658 0.000) 4.658 7.705 ( 0.000 0.103 0.000) 0.103 7.828 ( 0.000 3.228 0.000) 3.228 7.920 ( 0.000 -5.291 0.000) 5.291 7.956 ( 0.000 0.994 0.000) 0.994 8.081 ( 0.000 -5.020 0.000) 5.020 8.122 ( 0.000 -5.717 0.000) 5.717 8.130 ( 0.000 -0.797 0.000) 0.797 8.130 ( 0.000 -2.185 0.000) 2.185 8.676 ( 0.000 -8.002 0.000) 8.002 8.689 ( 0.000 -0.948 0.000) 0.948 8.889 ( 0.000 -1.167 0.000) 1.167 9.112 ( 0.000 -15.302 0.000) 15.302 9.403 ( 0.000 -6.029 0.000) 6.029 9.420 ( 0.000 -4.764 0.000) 4.764 9.548 ( 0.000 -10.025 0.000) 10.025 9.599 ( 0.000 -7.920 0.000) 7.920 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( -3.170 17.711 0.000) 17.992 2.126 ( -8.649 9.211 0.000) 12.635 2.180 ( 4.060 10.853 0.000) 11.588 2.232 ( 2.120 9.913 0.000) 10.137 2.251 ( -0.975 13.217 0.000) 13.253 2.355 ( 4.069 9.937 0.000) 10.738 2.514 ( -2.229 8.643 0.000) 8.926 2.549 ( 0.905 8.078 0.000) 8.129 2.566 ( 6.004 10.694 0.000) 12.265 2.608 ( -0.486 12.079 0.000) 12.089 2.673 ( -3.761 9.164 0.000) 9.905 2.720 ( -1.800 8.714 0.000) 8.898 2.813 ( -5.842 0.341 0.000) 5.852 2.946 ( -1.351 1.727 0.000) 2.193 3.002 ( -1.698 -1.590 0.000) 2.326 3.004 ( 1.386 0.363 0.000) 1.433 3.098 ( 1.186 -0.462 0.000) 1.272 3.169 ( -2.934 5.252 0.000) 6.016 3.262 ( -1.659 3.712 0.000) 4.066 3.400 ( -3.552 -1.049 0.000) 3.704 3.525 ( 3.190 -4.344 0.000) 5.390 3.620 ( 12.843 -2.409 0.000) 13.067 3.700 ( 4.600 1.145 0.000) 4.741 3.750 ( -1.897 2.195 0.000) 2.902 3.816 ( 0.233 3.562 0.000) 3.570 3.989 ( 0.169 5.508 0.000) 5.511 4.093 ( 4.908 8.878 0.000) 10.145 4.172 ( 0.416 -1.119 0.000) 1.194 4.207 ( 0.037 3.399 0.000) 3.400 4.249 ( 4.780 4.293 0.000) 6.424 4.276 ( -2.899 3.730 0.000) 4.724 4.385 ( -5.068 0.584 0.000) 5.101 4.415 ( -5.056 11.429 0.000) 12.497 4.492 ( -2.208 9.163 0.000) 9.425 4.607 ( 2.157 6.602 0.000) 6.946 4.654 ( 1.926 15.434 0.000) 15.554 4.858 ( 2.386 14.793 0.000) 14.985 4.916 ( -0.739 13.355 0.000) 13.376 5.019 ( 0.907 20.740 0.000) 20.760 5.103 ( -2.493 19.608 0.000) 19.766 5.852 ( 4.827 -5.379 0.000) 7.227 5.872 ( 0.914 -4.608 0.000) 4.698 5.876 ( 5.373 -3.905 0.000) 6.642 6.024 ( 5.217 -7.032 0.000) 8.756 6.198 ( -2.734 0.731 0.000) 2.830 6.260 ( -4.499 1.436 0.000) 4.722 6.422 ( -4.544 -0.096 0.000) 4.545 6.478 ( -2.119 -1.119 0.000) 2.397 6.532 ( -1.793 -1.448 0.000) 2.305 6.582 ( -3.948 -3.909 0.000) 5.556 6.701 ( -4.725 -3.550 0.000) 5.910 6.714 ( -2.463 -6.773 0.000) 7.206 6.810 ( 0.883 4.889 0.000) 4.968 6.881 ( 2.341 3.563 0.000) 4.263 6.895 ( -2.398 4.298 0.000) 4.922 6.908 ( 0.389 2.528 0.000) 2.558 7.007 ( 2.057 3.031 0.000) 3.663 7.049 ( -0.280 3.260 0.000) 3.272 7.072 ( 1.303 3.926 0.000) 4.137 7.117 ( 1.773 3.143 0.000) 3.609 7.272 ( 1.316 6.593 0.000) 6.723 7.292 ( 1.891 2.269 0.000) 2.953 7.306 ( 1.068 4.536 0.000) 4.660 7.412 ( -1.930 2.550 0.000) 3.198 7.430 ( 0.663 -0.408 0.000) 0.779 7.561 ( 1.126 3.613 0.000) 3.784 7.626 ( 3.323 0.840 0.000) 3.427 7.670 ( 0.024 4.055 0.000) 4.055 7.674 ( -4.889 0.916 0.000) 4.974 7.781 ( 1.501 0.957 0.000) 1.780 7.980 ( -0.941 -1.031 0.000) 1.396 7.995 ( 5.117 -3.945 0.000) 6.461 8.080 ( -0.918 -4.532 0.000) 4.624 8.091 ( -1.660 -5.418 0.000) 5.667 8.108 ( -0.953 -1.819 0.000) 2.053 8.132 ( -0.133 -1.312 0.000) 1.319 8.665 ( -0.492 -6.180 0.000) 6.200 8.695 ( -0.168 -0.729 0.000) 0.748 8.919 ( 3.172 -4.134 0.000) 5.210 9.086 ( -2.423 -13.776 0.000) 13.987 9.399 ( -0.207 -5.478 0.000) 5.482 9.414 ( -0.529 -4.657 0.000) 4.687 9.549 ( 0.111 -9.419 0.000) 9.420 9.582 ( -1.359 -7.627 0.000) 7.747 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( -5.013 13.788 0.000) 14.671 1.961 ( 5.013 13.788 0.000) 14.671 2.242 ( -1.079 14.025 0.000) 14.066 2.242 ( 1.079 14.025 0.000) 14.066 2.318 ( -5.474 5.445 0.000) 7.721 2.318 ( 5.474 5.445 0.000) 7.721 2.529 ( -2.702 8.854 0.000) 9.257 2.529 ( 2.702 8.854 0.000) 9.257 2.607 ( -1.323 13.466 0.000) 13.531 2.607 ( 1.323 13.466 0.000) 13.531 2.686 ( -3.345 6.793 0.000) 7.572 2.686 ( 3.345 6.793 0.000) 7.572 2.812 ( -8.033 3.283 0.000) 8.678 2.812 ( 8.033 3.283 0.000) 8.678 2.980 ( -0.034 -1.474 0.000) 1.475 2.980 ( 0.034 -1.474 0.000) 1.475 3.165 ( -0.427 1.230 0.000) 1.302 3.165 ( 0.427 1.230 0.000) 1.302 3.292 ( -5.358 2.974 0.000) 6.129 3.292 ( 5.358 2.974 0.000) 6.129 3.638 ( -5.803 -2.735 0.000) 6.415 3.638 ( 5.803 -2.735 0.000) 6.415 3.754 ( -0.869 0.914 0.000) 1.261 3.754 ( 0.869 0.914 0.000) 1.261 3.934 ( -7.505 2.176 0.000) 7.814 3.934 ( 7.505 2.176 0.000) 7.814 4.169 ( -2.166 2.313 0.000) 3.169 4.169 ( 2.166 2.313 0.000) 3.169 4.225 ( -0.461 8.860 0.000) 8.872 4.225 ( 0.461 8.860 0.000) 8.872 4.305 ( -3.805 3.626 0.000) 5.256 4.305 ( 3.805 3.626 0.000) 5.256 4.404 ( -5.428 9.975 0.000) 11.356 4.404 ( 5.428 9.975 0.000) 11.356 4.655 ( -1.707 7.658 0.000) 7.846 4.655 ( 1.707 7.658 0.000) 7.846 4.901 ( -1.246 15.623 0.000) 15.672 4.901 ( 1.246 15.623 0.000) 15.672 5.047 ( -2.145 20.066 0.000) 20.180 5.047 ( 2.145 20.066 0.000) 20.180 5.904 ( -1.134 0.075 0.000) 1.136 5.904 ( 1.134 0.075 0.000) 1.136 6.014 ( -6.688 -4.275 0.000) 7.937 6.014 ( 6.688 -4.275 0.000) 7.937 6.245 ( -7.571 -2.276 0.000) 7.905 6.245 ( 7.571 -2.276 0.000) 7.905 6.305 ( -8.897 -5.595 0.000) 10.510 6.305 ( 8.897 -5.595 0.000) 10.510 6.589 ( -4.772 -1.911 0.000) 5.140 6.589 ( 4.772 -1.911 0.000) 5.140 6.628 ( -4.563 -3.575 0.000) 5.797 6.628 ( 4.563 -3.575 0.000) 5.797 6.841 ( -1.993 3.797 0.000) 4.288 6.841 ( 1.993 3.797 0.000) 4.288 6.908 ( -0.208 2.710 0.000) 2.718 6.908 ( 0.208 2.710 0.000) 2.718 7.042 ( -0.521 1.856 0.000) 1.928 7.042 ( 0.521 1.856 0.000) 1.928 7.122 ( -2.516 4.799 0.000) 5.418 7.122 ( 2.516 4.799 0.000) 5.418 7.315 ( -0.472 2.884 0.000) 2.922 7.315 ( 0.472 2.884 0.000) 2.922 7.344 ( -4.180 4.736 0.000) 6.317 7.344 ( 4.180 4.736 0.000) 6.317 7.477 ( -4.375 1.892 0.000) 4.766 7.477 ( 4.375 1.892 0.000) 4.766 7.657 ( -0.953 3.508 0.000) 3.635 7.657 ( 0.953 3.508 0.000) 3.635 7.751 ( -6.113 0.482 0.000) 6.132 7.751 ( 6.113 0.482 0.000) 6.132 7.988 ( -3.616 -3.884 0.000) 5.306 7.988 ( 3.616 -3.884 0.000) 5.306 8.088 ( -1.223 -1.569 0.000) 1.989 8.088 ( 1.223 -1.569 0.000) 1.989 8.112 ( -2.226 -4.460 0.000) 4.984 8.112 ( 2.226 -4.460 0.000) 4.984 8.674 ( -1.238 -2.359 0.000) 2.664 8.674 ( 1.238 -2.359 0.000) 2.664 9.010 ( -4.535 -9.627 0.000) 10.642 9.010 ( 4.535 -9.627 0.000) 10.642 9.401 ( -0.481 -4.631 0.000) 4.656 9.401 ( 0.481 -4.631 0.000) 4.656 9.557 ( -0.780 -8.163 0.000) 8.200 9.557 ( 0.780 -8.163 0.000) 8.200 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( 0.000 11.297 0.000) 11.297 2.339 ( 0.000 9.264 0.000) 9.264 2.358 ( 0.000 5.891 0.000) 5.891 2.398 ( 0.000 4.441 0.000) 4.441 2.445 ( 0.000 8.460 0.000) 8.460 2.476 ( 0.000 7.509 0.000) 7.509 2.614 ( 0.000 2.680 0.000) 2.680 2.646 ( 0.000 4.993 0.000) 4.993 2.767 ( 0.000 13.669 0.000) 13.669 2.782 ( 0.000 -3.735 0.000) 3.735 2.795 ( 0.000 7.941 0.000) 7.941 2.943 ( 0.000 3.230 0.000) 3.230 2.955 ( 0.000 5.251 0.000) 5.251 2.956 ( 0.000 3.148 0.000) 3.148 2.974 ( 0.000 2.627 0.000) 2.627 3.052 ( 0.000 -10.913 0.000) 10.913 3.104 ( 0.000 11.259 0.000) 11.259 3.196 ( 0.000 -13.636 0.000) 13.636 3.274 ( 0.000 -0.004 0.000) 0.004 3.311 ( 0.000 -0.799 0.000) 0.799 3.427 ( 0.000 4.651 0.000) 4.651 3.496 ( 0.000 -4.228 0.000) 4.228 3.602 ( 0.000 2.711 0.000) 2.711 3.871 ( 0.000 -6.409 0.000) 6.409 3.879 ( 0.000 7.945 0.000) 7.945 3.958 ( 0.000 9.213 0.000) 9.213 3.974 ( 0.000 -6.760 0.000) 6.760 3.983 ( 0.000 -11.844 0.000) 11.844 4.109 ( 0.000 -4.900 0.000) 4.900 4.265 ( 0.000 -12.518 0.000) 12.518 4.322 ( 0.000 -2.303 0.000) 2.303 4.536 ( 0.000 -4.891 0.000) 4.891 4.694 ( 0.000 7.816 0.000) 7.816 4.738 ( 0.000 8.037 0.000) 8.037 4.783 ( 0.000 30.626 0.000) 30.626 5.025 ( 0.000 14.871 0.000) 14.871 5.151 ( 0.000 16.169 0.000) 16.169 5.182 ( 0.000 12.075 0.000) 12.075 5.366 ( 0.000 13.428 0.000) 13.428 5.449 ( 0.000 10.880 0.000) 10.880 5.689 ( 0.000 -3.579 0.000) 3.579 5.735 ( 0.000 -1.357 0.000) 1.357 5.784 ( 0.000 -1.066 0.000) 1.066 5.834 ( 0.000 -3.581 0.000) 3.581 6.353 ( 0.000 6.086 0.000) 6.086 6.422 ( 0.000 -0.435 0.000) 0.435 6.438 ( 0.000 6.523 0.000) 6.523 6.465 ( 0.000 0.236 0.000) 0.236 6.592 ( 0.000 -6.125 0.000) 6.125 6.617 ( 0.000 -1.460 0.000) 1.460 6.634 ( 0.000 1.879 0.000) 1.879 6.665 ( 0.000 -3.542 0.000) 3.542 6.909 ( 0.000 2.693 0.000) 2.693 6.913 ( 0.000 4.346 0.000) 4.346 6.927 ( 0.000 1.541 0.000) 1.541 6.972 ( 0.000 1.254 0.000) 1.254 7.052 ( 0.000 1.991 0.000) 1.991 7.107 ( 0.000 1.567 0.000) 1.567 7.131 ( 0.000 5.563 0.000) 5.563 7.162 ( 0.000 2.706 0.000) 2.706 7.295 ( 0.000 1.799 0.000) 1.799 7.316 ( 0.000 -0.219 0.000) 0.219 7.359 ( 0.000 1.375 0.000) 1.375 7.422 ( 0.000 1.278 0.000) 1.278 7.432 ( 0.000 -0.780 0.000) 0.780 7.575 ( 0.000 -3.508 0.000) 3.508 7.578 ( 0.000 3.360 0.000) 3.360 7.710 ( 0.000 -0.047 0.000) 0.047 7.761 ( 0.000 4.481 0.000) 4.481 7.859 ( 0.000 -0.393 0.000) 0.393 7.902 ( 0.000 4.351 0.000) 4.351 7.954 ( 0.000 -0.181 0.000) 0.181 8.004 ( 0.000 -3.710 0.000) 3.710 8.028 ( 0.000 -4.064 0.000) 4.064 8.092 ( 0.000 -2.152 0.000) 2.152 8.129 ( 0.000 -0.281 0.000) 0.281 8.544 ( 0.000 -5.290 0.000) 5.290 8.668 ( 0.000 -0.951 0.000) 0.951 8.818 ( 0.000 -14.452 0.000) 14.452 8.835 ( 0.000 -4.316 0.000) 4.316 9.320 ( 0.000 -2.583 0.000) 2.583 9.344 ( 0.000 -2.864 0.000) 2.864 9.395 ( 0.000 -5.691 0.000) 5.691 9.455 ( 0.000 -6.641 0.000) 6.641 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( -3.980 12.505 0.000) 13.123 2.282 ( -5.970 6.899 0.000) 9.123 2.354 ( -0.055 4.716 0.000) 4.717 2.364 ( 3.239 8.211 0.000) 8.827 2.477 ( -1.323 4.082 0.000) 4.291 2.482 ( 1.076 9.036 0.000) 9.100 2.633 ( -0.294 1.517 0.000) 1.545 2.655 ( -0.172 4.616 0.000) 4.619 2.769 ( 3.275 4.394 0.000) 5.480 2.787 ( -0.389 6.129 0.000) 6.142 2.851 ( 2.420 5.497 0.000) 6.006 2.887 ( -3.014 6.129 0.000) 6.830 2.892 ( -3.456 9.217 0.000) 9.843 2.967 ( -2.462 -0.845 0.000) 2.603 2.968 ( -2.897 -0.565 0.000) 2.951 3.006 ( -1.526 5.923 0.000) 6.116 3.044 ( 3.291 -3.196 0.000) 4.588 3.171 ( -3.448 -9.541 0.000) 10.145 3.331 ( 1.013 3.192 0.000) 3.349 3.372 ( 4.099 6.413 0.000) 7.612 3.488 ( 2.320 -1.790 0.000) 2.930 3.557 ( 9.017 -2.964 0.000) 9.491 3.706 ( 6.240 0.004 0.000) 6.240 3.838 ( -3.813 6.257 0.000) 7.327 3.865 ( 0.178 -7.580 0.000) 7.583 3.913 ( -3.399 5.989 0.000) 6.886 4.017 ( 3.059 -10.084 0.000) 10.537 4.041 ( 5.058 -6.400 0.000) 8.157 4.116 ( 0.720 -5.178 0.000) 5.228 4.239 ( -2.170 -10.834 0.000) 11.049 4.280 ( -3.353 -2.987 0.000) 4.491 4.403 ( -9.116 -5.525 0.000) 10.660 4.747 ( 4.387 9.999 0.000) 10.919 4.797 ( 1.118 26.947 0.000) 26.970 4.804 ( 3.032 10.004 0.000) 10.454 4.974 ( -4.304 13.424 0.000) 14.097 5.188 ( 2.824 16.568 0.000) 16.807 5.202 ( 1.722 13.520 0.000) 13.629 5.368 ( 0.241 13.233 0.000) 13.235 5.429 ( -1.835 12.310 0.000) 12.446 5.775 ( 7.841 -1.875 0.000) 8.062 5.822 ( 3.889 -0.256 0.000) 3.897 5.830 ( 7.604 -0.771 0.000) 7.643 5.909 ( 6.344 -4.229 0.000) 7.625 6.260 ( -6.531 4.762 0.000) 8.083 6.323 ( -8.232 4.445 0.000) 9.355 6.430 ( -4.653 0.747 0.000) 4.713 6.470 ( -9.013 0.303 0.000) 9.018 6.511 ( 0.178 -3.043 0.000) 3.048 6.514 ( -3.979 -0.394 0.000) 3.998 6.590 ( -1.577 -5.107 0.000) 5.345 6.626 ( -3.343 -3.159 0.000) 4.600 6.899 ( -0.549 3.721 0.000) 3.761 6.931 ( 1.238 1.800 0.000) 2.185 6.941 ( 0.544 1.077 0.000) 1.206 6.953 ( -1.805 1.786 0.000) 2.539 7.057 ( 1.095 2.338 0.000) 2.582 7.124 ( -1.907 4.090 0.000) 4.513 7.130 ( 2.185 1.866 0.000) 2.873 7.183 ( 2.979 3.719 0.000) 4.765 7.330 ( 2.531 2.297 0.000) 3.418 7.342 ( -0.836 0.883 0.000) 1.216 7.378 ( 4.302 2.321 0.000) 4.888 7.415 ( 0.416 0.076 0.000) 0.423 7.447 ( -0.086 0.788 0.000) 0.793 7.612 ( 3.783 -2.074 0.000) 4.314 7.622 ( 1.657 2.969 0.000) 3.400 7.700 ( -2.946 1.463 0.000) 3.289 7.747 ( -0.808 3.738 0.000) 3.825 7.802 ( -1.565 1.165 0.000) 1.951 7.932 ( 4.834 -1.411 0.000) 5.036 7.944 ( -4.310 -1.932 0.000) 4.723 7.998 ( -1.836 -4.453 0.000) 4.817 8.022 ( 0.914 -2.449 0.000) 2.614 8.070 ( -1.398 -2.126 0.000) 2.544 8.117 ( -1.364 -1.176 0.000) 1.801 8.573 ( 2.682 -3.301 0.000) 4.254 8.675 ( 0.031 -1.170 0.000) 1.170 8.823 ( -0.665 -5.473 0.000) 5.513 8.825 ( 0.380 -12.516 0.000) 12.521 9.323 ( 0.313 -2.424 0.000) 2.444 9.341 ( -0.309 -2.710 0.000) 2.728 9.404 ( 0.744 -5.554 0.000) 5.604 9.447 ( -0.790 -6.145 0.000) 6.195 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( -1.005 10.480 0.000) 10.528 2.198 ( 1.005 10.480 0.000) 10.528 2.399 ( -3.219 3.160 0.000) 4.511 2.399 ( 3.219 3.160 0.000) 4.511 2.458 ( -2.814 8.614 0.000) 9.062 2.458 ( 2.814 8.614 0.000) 9.062 2.630 ( -0.935 2.946 0.000) 3.091 2.630 ( 0.935 2.946 0.000) 3.091 2.794 ( -1.074 1.536 0.000) 1.874 2.794 ( 1.074 1.536 0.000) 1.874 2.860 ( -0.157 6.536 0.000) 6.538 2.860 ( 0.157 6.536 0.000) 6.538 2.911 ( -3.398 6.544 0.000) 7.373 2.911 ( 3.398 6.544 0.000) 7.373 2.961 ( -1.721 5.604 0.000) 5.862 2.961 ( 1.721 5.604 0.000) 5.862 3.110 ( -2.631 -6.451 0.000) 6.967 3.110 ( 2.631 -6.451 0.000) 6.967 3.365 ( -2.028 5.203 0.000) 5.584 3.365 ( 2.028 5.203 0.000) 5.584 3.613 ( -5.443 -0.664 0.000) 5.483 3.613 ( 5.443 -0.664 0.000) 5.483 3.790 ( -1.325 2.343 0.000) 2.692 3.790 ( 1.325 2.343 0.000) 2.692 3.863 ( -0.199 -4.437 0.000) 4.442 3.863 ( 0.199 -4.437 0.000) 4.442 4.085 ( -2.194 -8.392 0.000) 8.674 4.085 ( 2.194 -8.392 0.000) 8.674 4.198 ( -5.842 -4.744 0.000) 7.526 4.198 ( 5.842 -4.744 0.000) 7.526 4.228 ( -4.050 -6.666 0.000) 7.800 4.228 ( 4.050 -6.666 0.000) 7.800 4.814 ( -0.235 18.817 0.000) 18.818 4.814 ( 0.235 18.817 0.000) 18.818 4.870 ( -4.776 11.029 0.000) 12.019 4.870 ( 4.776 11.029 0.000) 12.019 5.227 ( -0.160 15.736 0.000) 15.737 5.227 ( 0.160 15.736 0.000) 15.737 5.386 ( -1.684 13.287 0.000) 13.393 5.386 ( 1.684 13.287 0.000) 13.393 5.920 ( -2.294 1.155 0.000) 2.568 5.920 ( 2.294 1.155 0.000) 2.568 5.972 ( -6.277 0.049 0.000) 6.277 5.972 ( 6.277 0.049 0.000) 6.277 6.200 ( -1.481 -1.159 0.000) 1.881 6.200 ( 1.481 -1.159 0.000) 1.881 6.267 ( -1.041 0.662 0.000) 1.234 6.267 ( 1.041 0.662 0.000) 1.234 6.541 ( -1.869 -3.053 0.000) 3.580 6.541 ( 1.869 -3.053 0.000) 3.580 6.556 ( -0.284 -2.690 0.000) 2.705 6.556 ( 0.284 -2.690 0.000) 2.705 6.910 ( -1.585 2.830 0.000) 3.244 6.910 ( 1.585 2.830 0.000) 3.244 6.945 ( -0.095 1.174 0.000) 1.178 6.945 ( 0.095 1.174 0.000) 1.178 7.086 ( -1.449 2.796 0.000) 3.150 7.086 ( 1.449 2.796 0.000) 3.150 7.192 ( -2.689 2.126 0.000) 3.428 7.192 ( 2.689 2.126 0.000) 3.428 7.369 ( -0.088 3.153 0.000) 3.154 7.369 ( 0.088 3.153 0.000) 3.154 7.407 ( -2.751 1.991 0.000) 3.396 7.407 ( 2.751 1.991 0.000) 3.396 7.508 ( -6.458 1.445 0.000) 6.618 7.508 ( 6.458 1.445 0.000) 6.618 7.720 ( -1.907 3.158 0.000) 3.690 7.720 ( 1.907 3.158 0.000) 3.690 7.743 ( -7.334 -1.374 0.000) 7.462 7.743 ( 7.334 -1.374 0.000) 7.462 7.916 ( -3.718 -3.504 0.000) 5.109 7.916 ( 3.718 -3.504 0.000) 5.109 8.030 ( -2.689 -2.891 0.000) 3.948 8.030 ( 2.689 -2.891 0.000) 3.948 8.066 ( -2.981 -1.810 0.000) 3.488 8.066 ( 2.981 -1.810 0.000) 3.488 8.641 ( -3.054 -1.282 0.000) 3.312 8.641 ( 3.054 -1.282 0.000) 3.312 8.824 ( -0.440 -8.907 0.000) 8.918 8.824 ( 0.440 -8.907 0.000) 8.918 9.332 ( -0.455 -2.444 0.000) 2.486 9.332 ( 0.455 -2.444 0.000) 2.486 9.425 ( -1.149 -5.500 0.000) 5.618 9.425 ( 1.149 -5.500 0.000) 5.618 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 0.000 2.688 0.000) 2.688 2.457 ( 0.000 1.344 0.000) 1.344 2.463 ( 0.000 4.764 0.000) 4.764 2.464 ( 0.000 3.477 0.000) 3.477 2.575 ( 0.000 5.438 0.000) 5.438 2.584 ( 0.000 6.142 0.000) 6.142 2.644 ( 0.000 -0.035 0.000) 0.035 2.705 ( 0.000 -1.682 0.000) 1.682 2.716 ( 0.000 -1.330 0.000) 1.330 2.795 ( 0.000 -7.543 0.000) 7.543 2.918 ( 0.000 3.291 0.000) 3.291 2.958 ( 0.000 -5.704 0.000) 5.704 2.982 ( 0.000 1.950 0.000) 1.950 3.003 ( 0.000 1.556 0.000) 1.556 3.006 ( 0.000 1.931 0.000) 1.931 3.012 ( 0.000 -0.669 0.000) 0.669 3.084 ( 0.000 9.482 0.000) 9.482 3.223 ( 0.000 0.138 0.000) 0.138 3.244 ( 0.000 -6.023 0.000) 6.023 3.248 ( 0.000 -2.418 0.000) 2.418 3.555 ( 0.000 8.642 0.000) 8.642 3.579 ( 0.000 13.064 0.000) 13.064 3.661 ( 0.000 3.589 0.000) 3.589 3.753 ( 0.000 -11.357 0.000) 11.357 3.755 ( 0.000 -5.298 0.000) 5.298 3.841 ( 0.000 -9.645 0.000) 9.645 4.030 ( 0.000 -2.820 0.000) 2.820 4.046 ( 0.000 -6.707 0.000) 6.707 4.052 ( 0.000 9.110 0.000) 9.110 4.149 ( 0.000 7.670 0.000) 7.670 4.239 ( 0.000 -3.573 0.000) 3.573 4.385 ( 0.000 -9.950 0.000) 9.950 4.799 ( 0.000 3.303 0.000) 3.303 4.823 ( 0.000 1.145 0.000) 1.145 5.186 ( 0.000 8.794 0.000) 8.794 5.206 ( 0.000 4.398 0.000) 4.398 5.386 ( 0.000 9.848 0.000) 9.848 5.399 ( 0.000 9.189 0.000) 9.189 5.492 ( 0.000 0.056 0.000) 0.056 5.516 ( 0.000 -2.663 0.000) 2.663 5.675 ( 0.000 1.824 0.000) 1.824 5.721 ( 0.000 -1.460 0.000) 1.460 5.808 ( 0.000 2.154 0.000) 2.154 5.823 ( 0.000 0.773 0.000) 0.773 6.423 ( 0.000 0.858 0.000) 0.858 6.443 ( 0.000 2.505 0.000) 2.505 6.464 ( 0.000 -3.191 0.000) 3.191 6.465 ( 0.000 -0.389 0.000) 0.389 6.597 ( 0.000 5.120 0.000) 5.120 6.615 ( 0.000 0.782 0.000) 0.782 6.627 ( 0.000 -0.626 0.000) 0.626 6.655 ( 0.000 -0.459 0.000) 0.459 6.951 ( 0.000 1.770 0.000) 1.770 6.956 ( 0.000 1.314 0.000) 1.314 6.964 ( 0.000 0.885 0.000) 0.885 6.976 ( 0.000 -0.706 0.000) 0.706 7.088 ( 0.000 1.810 0.000) 1.810 7.115 ( 0.000 -0.678 0.000) 0.678 7.214 ( 0.000 2.637 0.000) 2.637 7.236 ( 0.000 3.385 0.000) 3.385 7.291 ( 0.000 -0.166 0.000) 0.166 7.347 ( 0.000 -2.623 0.000) 2.623 7.347 ( 0.000 3.304 0.000) 3.304 7.405 ( 0.000 -2.238 0.000) 2.238 7.457 ( 0.000 2.047 0.000) 2.047 7.505 ( 0.000 -3.101 0.000) 3.101 7.641 ( 0.000 3.125 0.000) 3.125 7.692 ( 0.000 -1.893 0.000) 1.893 7.839 ( 0.000 3.579 0.000) 3.579 7.877 ( 0.000 0.947 0.000) 0.947 7.936 ( 0.000 -2.381 0.000) 2.381 7.958 ( 0.000 -3.103 0.000) 3.103 7.967 ( 0.000 1.485 0.000) 1.485 7.981 ( 0.000 2.264 0.000) 2.264 8.054 ( 0.000 -0.258 0.000) 0.258 8.101 ( 0.000 -2.650 0.000) 2.650 8.489 ( 0.000 0.265 0.000) 0.265 8.579 ( 0.000 -9.151 0.000) 9.151 8.671 ( 0.000 1.751 0.000) 1.751 8.739 ( 0.000 -4.880 0.000) 4.880 9.297 ( 0.000 0.018 0.000) 0.018 9.315 ( 0.000 0.081 0.000) 0.081 9.319 ( 0.000 -2.385 0.000) 2.385 9.352 ( 0.000 -3.718 0.000) 3.718 ======================= Grid point 31 (20/63) ======================= q-point: ( 0.25 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.385 ( -3.452 3.496 0.000) 4.913 2.411 ( -1.499 0.900 0.000) 1.748 2.421 ( -3.269 5.902 0.000) 6.747 2.467 ( -0.712 1.132 0.000) 1.337 2.577 ( 0.032 7.552 0.000) 7.552 2.633 ( 3.033 6.751 0.000) 7.401 2.663 ( -0.733 2.677 0.000) 2.775 2.699 ( -0.311 -1.525 0.000) 1.557 2.738 ( 1.593 -4.701 0.000) 4.963 2.775 ( 0.175 -6.642 0.000) 6.644 2.820 ( -5.677 0.557 0.000) 5.704 2.933 ( -4.940 -8.220 0.000) 9.591 2.976 ( -0.024 1.812 0.000) 1.812 2.988 ( -0.689 2.346 0.000) 2.445 2.993 ( 0.821 -1.014 0.000) 1.304 3.011 ( 0.168 -0.555 0.000) 0.580 3.135 ( 4.035 11.620 0.000) 12.301 3.206 ( 2.267 11.082 0.000) 11.311 3.316 ( 5.273 -6.077 0.000) 8.046 3.396 ( 4.887 -7.872 0.000) 9.266 3.585 ( 2.526 6.918 0.000) 7.365 3.587 ( 1.445 13.333 0.000) 13.411 3.717 ( 4.602 1.153 0.000) 4.744 3.765 ( 1.310 -2.758 0.000) 3.053 3.771 ( 1.204 -10.842 0.000) 10.908 3.879 ( 2.805 -11.481 0.000) 11.819 4.010 ( -3.939 8.588 0.000) 9.449 4.032 ( 0.792 -1.977 0.000) 2.130 4.065 ( 1.621 -5.266 0.000) 5.510 4.075 ( -7.323 8.683 0.000) 11.359 4.175 ( -3.407 -7.309 0.000) 8.064 4.256 ( -9.034 -8.994 0.000) 12.748 4.883 ( 6.327 4.380 0.000) 7.695 4.915 ( 6.057 1.512 0.000) 6.243 5.131 ( -4.128 7.090 0.000) 8.204 5.145 ( -4.999 4.385 0.000) 6.650 5.427 ( 2.938 9.246 0.000) 9.702 5.446 ( 3.227 9.395 0.000) 9.934 5.507 ( 1.273 1.402 0.000) 1.893 5.545 ( 1.369 -0.300 0.000) 1.402 5.781 ( 9.081 2.059 0.000) 9.311 5.822 ( 8.542 -1.135 0.000) 8.617 5.846 ( 4.477 1.839 0.000) 4.840 5.868 ( 4.687 -0.619 0.000) 4.728 6.351 ( -7.440 4.181 0.000) 8.534 6.394 ( -5.786 2.362 0.000) 6.249 6.425 ( -7.544 -3.650 0.000) 8.381 6.432 ( -4.947 -1.395 0.000) 5.140 6.514 ( -3.876 1.349 0.000) 4.104 6.528 ( -3.330 2.998 0.000) 4.481 6.542 ( -6.208 -0.840 0.000) 6.264 6.580 ( -3.574 -2.179 0.000) 4.186 6.947 ( -0.642 1.254 0.000) 1.409 6.955 ( -0.186 0.301 0.000) 0.353 6.958 ( 0.172 1.016 0.000) 1.031 6.969 ( -0.805 0.006 0.000) 0.805 7.104 ( 1.570 2.364 0.000) 2.838 7.139 ( 2.169 -0.933 0.000) 2.362 7.196 ( -2.181 3.175 0.000) 3.852 7.234 ( -0.339 0.123 0.000) 0.361 7.350 ( 3.757 1.309 0.000) 3.978 7.380 ( 4.687 -1.094 0.000) 4.813 7.389 ( 2.727 3.407 0.000) 4.364 7.440 ( 1.597 -1.519 0.000) 2.204 7.462 ( 0.781 3.837 0.000) 3.915 7.548 ( 3.771 -4.342 0.000) 5.751 7.682 ( 2.640 3.064 0.000) 4.045 7.717 ( 1.420 -0.147 0.000) 1.428 7.821 ( -1.105 3.974 0.000) 4.125 7.830 ( -7.175 2.138 0.000) 7.487 7.894 ( -8.503 -3.668 0.000) 9.260 7.902 ( -0.748 -4.054 0.000) 4.123 7.944 ( 2.320 0.856 0.000) 2.473 7.977 ( 1.666 -2.126 0.000) 2.701 8.048 ( -1.215 0.484 0.000) 1.308 8.081 ( -1.929 -2.269 0.000) 2.978 8.546 ( 4.298 0.888 0.000) 4.389 8.625 ( 3.250 -7.469 0.000) 8.145 8.668 ( -0.559 0.980 0.000) 1.129 8.722 ( -1.448 -4.437 0.000) 4.667 9.301 ( 0.395 0.102 0.000) 0.408 9.315 ( -0.093 0.196 0.000) 0.217 9.327 ( 0.634 -2.550 0.000) 2.627 9.351 ( -0.188 -3.523 0.000) 3.528 ======================= Grid point 32 (21/63) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.360 ( -1.360 5.924 0.000) 6.078 2.360 ( 1.360 5.924 0.000) 6.078 2.424 ( -2.415 -0.759 0.000) 2.532 2.424 ( 2.415 -0.759 0.000) 2.532 2.608 ( -2.569 6.764 0.000) 7.235 2.608 ( 2.569 6.764 0.000) 7.235 2.692 ( -1.062 2.990 0.000) 3.173 2.692 ( 1.062 2.990 0.000) 3.173 2.737 ( -1.344 -3.269 0.000) 3.534 2.737 ( 1.344 -3.269 0.000) 3.534 2.842 ( -3.823 -6.805 0.000) 7.805 2.842 ( 3.823 -6.805 0.000) 7.805 2.980 ( -0.228 2.299 0.000) 2.310 2.980 ( 0.228 2.299 0.000) 2.310 3.008 ( -0.454 -1.712 0.000) 1.771 3.008 ( 0.454 -1.712 0.000) 1.771 3.212 ( -2.221 13.015 0.000) 13.203 3.212 ( 2.221 13.015 0.000) 13.203 3.410 ( -2.693 -5.163 0.000) 5.823 3.410 ( 2.693 -5.163 0.000) 5.823 3.624 ( -0.160 5.794 0.000) 5.796 3.624 ( 0.160 5.794 0.000) 5.796 3.774 ( -1.163 -5.590 0.000) 5.710 3.774 ( 1.163 -5.590 0.000) 5.710 3.875 ( -7.958 3.903 0.000) 8.864 3.875 ( 7.958 3.903 0.000) 8.864 3.941 ( -3.604 -3.999 0.000) 5.384 3.941 ( 3.604 -3.999 0.000) 5.384 4.092 ( -5.276 -3.932 0.000) 6.580 4.092 ( 5.276 -3.932 0.000) 6.580 4.113 ( -2.831 -4.919 0.000) 5.675 4.113 ( 2.831 -4.919 0.000) 5.675 5.021 ( -6.331 4.585 0.000) 7.817 5.021 ( 6.331 4.585 0.000) 7.817 5.033 ( -5.026 4.077 0.000) 6.472 5.033 ( 5.026 4.077 0.000) 6.472 5.476 ( -0.906 8.757 0.000) 8.804 5.476 ( 0.906 8.757 0.000) 8.804 5.539 ( -1.466 2.377 0.000) 2.793 5.539 ( 1.466 2.377 0.000) 2.793 5.950 ( -0.069 1.812 0.000) 1.813 5.950 ( 0.069 1.812 0.000) 1.813 5.975 ( -0.803 -0.512 0.000) 0.952 5.975 ( 0.803 -0.512 0.000) 0.952 6.227 ( -1.380 3.003 0.000) 3.305 6.227 ( 1.380 3.003 0.000) 3.305 6.272 ( -1.905 -0.993 0.000) 2.148 6.272 ( 1.905 -0.993 0.000) 2.148 6.502 ( -0.544 -0.463 0.000) 0.714 6.502 ( 0.544 -0.463 0.000) 0.714 6.517 ( -1.849 -1.589 0.000) 2.438 6.517 ( 1.849 -1.589 0.000) 2.438 6.947 ( -0.684 1.138 0.000) 1.328 6.947 ( 0.684 1.138 0.000) 1.328 6.957 ( -0.301 0.085 0.000) 0.312 6.957 ( 0.301 0.085 0.000) 0.312 7.147 ( -2.265 3.122 0.000) 3.857 7.147 ( 2.265 3.122 0.000) 3.857 7.195 ( -2.749 -1.562 0.000) 3.162 7.195 ( 2.749 -1.562 0.000) 3.162 7.428 ( -0.678 1.668 0.000) 1.800 7.428 ( 0.678 1.668 0.000) 1.800 7.434 ( -2.435 0.883 0.000) 2.591 7.434 ( 2.435 0.883 0.000) 2.591 7.562 ( -8.742 5.295 0.000) 10.221 7.562 ( 8.742 5.295 0.000) 10.221 7.682 ( -8.718 -5.284 0.000) 10.195 7.682 ( 8.718 -5.284 0.000) 10.195 7.782 ( -2.724 3.123 0.000) 4.144 7.782 ( 2.724 3.123 0.000) 4.144 7.845 ( -3.784 -3.561 0.000) 5.197 7.845 ( 3.784 -3.561 0.000) 5.197 8.003 ( -2.637 0.213 0.000) 2.646 8.003 ( 2.637 0.213 0.000) 2.646 8.028 ( -2.799 -1.936 0.000) 3.404 8.028 ( 2.799 -1.936 0.000) 3.404 8.630 ( -3.140 0.660 0.000) 3.209 8.630 ( 3.141 0.660 0.000) 3.209 8.684 ( -2.153 -5.087 0.000) 5.524 8.684 ( 2.153 -5.087 0.000) 5.524 9.310 ( -0.361 0.230 0.000) 0.428 9.310 ( 0.361 0.230 0.000) 0.428 9.342 ( -0.663 -3.001 0.000) 3.074 9.342 ( 0.663 -3.001 0.000) 3.074 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 0.000 0.000 24.248) 24.248 0.563 ( 0.000 0.000 31.272) 31.272 0.934 ( 0.000 0.000 48.405) 48.405 1.183 ( 0.000 0.000 -9.730) 9.730 1.547 ( 0.000 0.000 -22.903) 22.903 1.619 ( 0.000 0.000 18.737) 18.737 1.902 ( 0.000 0.000 9.484) 9.484 1.936 ( 0.000 0.000 4.502) 4.502 2.002 ( 0.000 0.000 2.348) 2.348 2.117 ( 0.000 0.000 0.977) 0.977 2.192 ( 0.000 0.000 -6.832) 6.832 2.262 ( 0.000 0.000 13.100) 13.100 2.301 ( 0.000 0.000 -15.974) 15.974 2.468 ( 0.000 0.000 1.750) 1.750 2.512 ( 0.000 0.000 -13.880) 13.880 2.541 ( 0.000 0.000 -1.317) 1.317 2.613 ( 0.000 0.000 -4.633) 4.633 2.748 ( 0.000 0.000 -39.315) 39.315 2.783 ( 0.000 0.000 3.825) 3.825 2.802 ( 0.000 0.000 7.845) 7.845 2.867 ( 0.000 0.000 -1.260) 1.260 2.946 ( 0.000 0.000 8.065) 8.065 3.033 ( 0.000 0.000 -0.203) 0.203 3.035 ( 0.000 0.000 -0.309) 0.309 3.286 ( 0.000 0.000 -6.694) 6.694 3.451 ( 0.000 0.000 1.787) 1.787 3.635 ( 0.000 0.000 3.924) 3.924 3.691 ( 0.000 0.000 -3.556) 3.556 3.863 ( 0.000 0.000 -6.692) 6.692 3.961 ( 0.000 0.000 -4.673) 4.673 4.114 ( 0.000 0.000 -1.048) 1.048 4.379 ( 0.000 0.000 4.847) 4.847 4.387 ( 0.000 0.000 15.885) 15.885 4.461 ( 0.000 0.000 -2.023) 2.023 4.469 ( 0.000 0.000 9.914) 9.914 4.546 ( 0.000 0.000 -0.171) 0.171 4.756 ( 0.000 0.000 5.283) 5.283 4.958 ( 0.000 0.000 -0.471) 0.471 5.046 ( 0.000 0.000 -4.661) 4.661 5.086 ( 0.000 0.000 -4.649) 4.649 5.931 ( 0.000 0.000 0.471) 0.471 5.954 ( 0.000 0.000 -0.514) 0.514 6.179 ( 0.000 0.000 0.846) 0.846 6.183 ( 0.000 0.000 -0.043) 0.043 6.214 ( 0.000 0.000 -0.712) 0.712 6.245 ( 0.000 0.000 -2.738) 2.738 6.290 ( 0.000 0.000 0.149) 0.149 6.297 ( 0.000 0.000 -0.180) 0.180 6.448 ( 0.000 0.000 1.449) 1.449 6.479 ( 0.000 0.000 0.567) 0.567 6.492 ( 0.000 0.000 -0.239) 0.239 6.495 ( 0.000 0.000 0.419) 0.419 6.515 ( 0.000 0.000 -1.257) 1.257 6.536 ( 0.000 0.000 -1.342) 1.342 6.599 ( 0.000 0.000 4.636) 4.636 6.661 ( 0.000 0.000 0.819) 0.819 6.683 ( 0.000 0.000 -0.270) 0.270 6.759 ( 0.000 0.000 0.685) 0.685 6.783 ( 0.000 0.000 -1.077) 1.077 6.798 ( 0.000 0.000 -3.614) 3.614 6.991 ( 0.000 0.000 -1.723) 1.723 7.009 ( 0.000 0.000 -1.498) 1.498 7.166 ( 0.000 0.000 0.213) 0.213 7.189 ( 0.000 0.000 -1.019) 1.019 7.230 ( 0.000 0.000 0.726) 0.726 7.239 ( 0.000 0.000 0.082) 0.082 7.256 ( 0.000 0.000 10.632) 10.632 7.531 ( 0.000 0.000 -2.921) 2.921 7.749 ( 0.000 0.000 0.664) 0.664 7.789 ( 0.000 0.000 -1.323) 1.323 7.817 ( 0.000 0.000 -0.171) 0.171 7.868 ( 0.000 0.000 -4.209) 4.209 8.383 ( 0.000 0.000 -0.875) 0.875 8.437 ( 0.000 0.000 -4.381) 4.381 8.633 ( 0.000 0.000 9.110) 9.110 8.728 ( 0.000 0.000 4.417) 4.417 8.819 ( 0.000 0.000 2.255) 2.255 9.032 ( 0.000 0.000 -8.244) 8.244 9.263 ( 0.000 0.000 -1.053) 1.053 9.307 ( 0.000 0.000 -2.232) 2.232 9.813 ( 0.000 0.000 6.448) 6.448 10.036 ( 0.000 0.000 -3.885) 3.885 10.398 ( 0.000 0.000 5.261) 5.261 10.612 ( 0.000 0.000 -4.424) 4.424 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 21.828 0.000 16.224) 27.197 0.822 ( 20.037 0.000 20.477) 28.649 1.166 ( 18.993 0.000 26.851) 32.889 1.370 ( 14.113 0.000 -1.658) 14.210 1.547 ( -10.421 0.000 14.737) 18.049 1.597 ( 0.320 0.000 -13.028) 13.032 1.764 ( -9.590 0.000 -1.687) 9.737 1.891 ( -7.563 0.000 2.038) 7.833 1.976 ( 6.500 0.000 10.654) 12.480 2.084 ( -9.062 0.000 -10.483) 13.857 2.163 ( -1.834 0.000 2.696) 3.260 2.274 ( 2.034 0.000 11.869) 12.042 2.336 ( 3.518 0.000 -10.876) 11.431 2.438 ( -4.331 0.000 2.581) 5.042 2.507 ( 3.354 0.000 -12.178) 12.631 2.604 ( 6.486 0.000 1.201) 6.596 2.679 ( 2.751 0.000 -2.090) 3.454 2.731 ( -1.695 0.000 -4.363) 4.681 2.828 ( 3.957 0.000 0.801) 4.037 2.875 ( 0.917 0.000 -1.357) 1.638 2.917 ( 1.287 0.000 -5.927) 6.065 2.946 ( 7.065 0.000 -8.449) 11.013 3.004 ( -2.446 0.000 0.048) 2.446 3.012 ( -2.206 0.000 -0.209) 2.216 3.161 ( -16.822 0.000 5.542) 17.711 3.375 ( -9.036 0.000 -11.452) 14.588 3.442 ( -0.955 0.000 -17.646) 17.672 3.589 ( -10.201 0.000 -10.527) 14.659 3.931 ( 5.708 0.000 1.246) 5.842 4.069 ( 1.800 0.000 0.060) 1.801 4.117 ( 0.209 0.000 -5.144) 5.148 4.268 ( -8.931 0.000 -3.192) 9.484 4.339 ( -0.387 0.000 8.346) 8.355 4.439 ( -1.070 0.000 15.221) 15.259 4.522 ( 4.680 0.000 10.996) 11.951 4.627 ( 3.253 0.000 -0.751) 3.338 4.731 ( -1.160 0.000 5.546) 5.666 4.887 ( -6.217 0.000 3.208) 6.995 5.107 ( 4.828 0.000 -6.420) 8.033 5.168 ( 4.165 0.000 -2.365) 4.789 5.950 ( 1.601 0.000 0.431) 1.658 5.969 ( 1.243 0.000 -0.419) 1.312 6.145 ( -2.299 0.000 0.542) 2.362 6.164 ( -2.705 0.000 -0.918) 2.856 6.169 ( -3.016 0.000 -0.503) 3.057 6.208 ( -0.190 0.000 -2.028) 2.037 6.316 ( 1.740 0.000 0.293) 1.765 6.328 ( 1.681 0.000 -0.259) 1.700 6.462 ( 2.955 0.000 5.243) 6.018 6.472 ( -0.403 0.000 0.306) 0.506 6.482 ( -0.788 0.000 -0.165) 0.805 6.511 ( 0.989 0.000 0.249) 1.020 6.534 ( -0.139 0.000 -0.797) 0.809 6.573 ( 3.729 0.000 0.614) 3.780 6.652 ( 4.914 0.000 1.109) 5.038 6.659 ( -0.062 0.000 0.567) 0.571 6.676 ( -0.564 0.000 -0.237) 0.612 6.794 ( -0.772 0.000 -2.760) 2.866 6.846 ( 0.471 0.000 -1.353) 1.433 6.896 ( 5.315 0.000 -1.101) 5.428 6.969 ( 0.933 0.000 -0.521) 1.068 7.001 ( 4.546 0.000 -3.598) 5.798 7.174 ( 0.643 0.000 0.084) 0.648 7.192 ( 0.147 0.000 -0.937) 0.948 7.226 ( -0.236 0.000 0.733) 0.770 7.235 ( -0.385 0.000 0.126) 0.406 7.277 ( -0.002 0.000 7.140) 7.140 7.504 ( -3.006 0.000 -1.195) 3.235 7.695 ( -2.851 0.000 3.367) 4.412 7.770 ( -0.554 0.000 -2.322) 2.387 7.817 ( -0.675 0.000 -0.148) 0.691 7.867 ( 0.912 0.000 -0.464) 1.023 8.378 ( 0.148 0.000 -0.167) 0.223 8.419 ( -0.893 0.000 -2.240) 2.411 8.542 ( -5.676 0.000 5.513) 7.913 8.594 ( -7.342 0.000 1.206) 7.440 8.952 ( 7.050 0.000 4.323) 8.270 9.109 ( 5.045 0.000 -5.174) 7.227 9.248 ( -2.728 0.000 -0.457) 2.766 9.329 ( 0.274 0.000 -7.885) 7.890 9.870 ( 4.965 0.000 4.989) 7.038 10.080 ( 3.841 0.000 -3.861) 5.446 10.265 ( -16.540 0.000 12.356) 20.646 10.328 ( -5.826 0.000 2.275) 6.255 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -18.074 0.000 17.502) 25.159 1.177 ( 18.074 0.000 17.502) 25.159 1.281 ( -21.423 0.000 11.172) 24.161 1.281 ( 21.423 0.000 11.172) 24.161 1.609 ( -15.646 0.000 -5.054) 16.442 1.609 ( 15.646 0.000 -5.054) 16.442 1.809 ( -23.055 0.000 12.659) 26.302 1.809 ( 23.055 0.000 12.659) 26.302 1.863 ( -10.504 0.000 -16.153) 19.268 1.863 ( 10.504 0.000 -16.153) 19.268 2.283 ( -11.370 0.000 7.287) 13.505 2.283 ( 11.370 0.000 7.287) 13.505 2.344 ( -4.160 0.000 8.127) 9.130 2.344 ( 4.160 0.000 8.127) 9.130 2.608 ( -5.763 0.000 -0.477) 5.783 2.608 ( 5.763 0.000 -0.477) 5.783 2.695 ( -1.509 0.000 -0.070) 1.511 2.695 ( 1.509 0.000 -0.070) 1.511 2.902 ( -0.517 0.000 -1.969) 2.036 2.902 ( 0.517 0.000 -1.969) 2.036 2.960 ( -0.712 0.000 0.874) 1.127 2.960 ( 0.712 0.000 0.874) 1.127 2.963 ( -4.271 0.000 -2.990) 5.214 2.963 ( 4.271 0.000 -2.990) 5.214 3.166 ( -6.375 0.000 -21.563) 22.486 3.166 ( 6.375 0.000 -21.563) 22.486 3.426 ( -4.053 0.000 -14.979) 15.517 3.426 ( 4.053 0.000 -14.979) 15.517 4.040 ( -4.625 0.000 0.500) 4.652 4.040 ( 4.625 0.000 0.500) 4.652 4.131 ( -2.652 0.000 -4.453) 5.183 4.131 ( 2.652 0.000 -4.453) 5.183 4.376 ( -2.929 0.000 12.307) 12.651 4.376 ( 2.929 0.000 12.307) 12.651 4.627 ( -3.310 0.000 9.669) 10.220 4.627 ( 3.310 0.000 9.669) 10.220 4.765 ( -4.174 0.000 2.621) 4.929 4.765 ( 4.174 0.000 2.621) 4.929 5.192 ( -2.013 0.000 -3.468) 4.010 5.192 ( 2.013 0.000 -3.468) 4.010 5.982 ( -0.699 0.000 0.098) 0.706 5.982 ( 0.699 0.000 0.098) 0.706 6.121 ( -0.770 0.000 -0.097) 0.776 6.121 ( 0.770 0.000 -0.097) 0.776 6.165 ( -2.216 0.000 0.924) 2.401 6.165 ( 2.216 0.000 0.924) 2.401 6.343 ( -0.471 0.000 0.088) 0.479 6.343 ( 0.471 0.000 0.088) 0.479 6.469 ( -0.228 0.000 -0.114) 0.255 6.469 ( 0.228 0.000 -0.114) 0.255 6.528 ( -0.545 0.000 -0.015) 0.545 6.528 ( 0.545 0.000 -0.015) 0.545 6.575 ( -4.705 0.000 -3.018) 5.590 6.575 ( 4.705 0.000 -3.018) 5.590 6.663 ( -0.481 0.000 0.041) 0.483 6.663 ( 0.481 0.000 0.041) 0.483 6.775 ( -4.020 0.000 1.382) 4.251 6.775 ( 4.020 0.000 1.382) 4.251 6.810 ( -3.754 0.000 -0.096) 3.755 6.810 ( 3.754 0.000 -0.096) 3.755 7.100 ( -5.004 0.000 -1.310) 5.173 7.100 ( 5.004 0.000 -1.310) 5.173 7.188 ( -0.543 0.000 -0.389) 0.667 7.188 ( 0.543 0.000 -0.389) 0.667 7.226 ( -0.300 0.000 0.394) 0.495 7.226 ( 0.300 0.000 0.394) 0.495 7.355 ( -10.497 0.000 2.339) 10.754 7.355 ( 10.497 0.000 2.339) 10.754 7.695 ( -2.330 0.000 0.304) 2.349 7.695 ( 2.330 0.000 0.304) 2.349 7.864 ( -2.084 0.000 -1.268) 2.439 7.864 ( 2.084 0.000 -1.268) 2.439 8.404 ( -1.616 0.000 1.063) 1.934 8.404 ( 1.616 0.000 1.063) 1.934 8.479 ( -1.855 0.000 0.952) 2.085 8.479 ( 1.855 0.000 0.952) 2.085 9.091 ( -5.637 0.000 2.605) 6.210 9.091 ( 5.637 0.000 2.605) 6.210 9.277 ( -4.243 0.000 -5.962) 7.318 9.277 ( 4.243 0.000 -5.962) 7.318 10.012 ( -8.536 0.000 7.424) 11.312 10.012 ( 8.536 0.000 7.424) 11.312 10.192 ( -6.235 0.000 -2.128) 6.588 10.192 ( 6.235 0.000 -2.128) 6.588 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.000 22.079 14.083) 26.188 0.746 ( 0.000 20.897 17.823) 27.465 1.255 ( 0.000 11.521 -10.566) 15.632 1.472 ( 0.000 38.926 33.695) 51.484 1.573 ( 0.000 2.621 -9.536) 9.890 1.707 ( 0.000 9.011 1.205) 9.091 1.923 ( 0.000 2.422 8.255) 8.603 1.987 ( 0.000 3.767 0.168) 3.770 2.127 ( 0.000 8.424 3.454) 9.105 2.162 ( 0.000 8.817 3.244) 9.395 2.167 ( 0.000 -3.507 -8.948) 9.611 2.254 ( 0.000 1.355 -7.390) 7.513 2.351 ( 0.000 8.516 12.458) 15.090 2.548 ( 0.000 8.966 -8.510) 12.361 2.580 ( 0.000 2.943 -4.949) 5.758 2.692 ( 0.000 11.936 -1.247) 12.001 2.718 ( 0.000 9.743 -4.629) 10.787 2.822 ( 0.000 9.291 -8.924) 12.883 2.852 ( 0.000 5.443 7.790) 9.503 2.923 ( 0.000 7.127 -9.180) 11.622 3.014 ( 0.000 14.958 -1.441) 15.027 3.028 ( 0.000 9.969 0.533) 9.984 3.085 ( 0.000 5.156 -0.502) 5.180 3.095 ( 0.000 8.958 -3.213) 9.517 3.314 ( 0.000 3.348 -7.825) 8.511 3.477 ( 0.000 3.210 0.761) 3.299 3.656 ( 0.000 1.914 4.709) 5.083 3.716 ( 0.000 2.416 -2.666) 3.598 3.792 ( 0.000 -2.107 -4.265) 4.757 3.926 ( 0.000 -2.646 -5.934) 6.497 4.094 ( 0.000 -1.182 0.652) 1.350 4.353 ( 0.000 -2.543 9.157) 9.504 4.373 ( 0.000 -0.773 11.863) 11.888 4.381 ( 0.000 -5.755 11.200) 12.592 4.454 ( 0.000 -0.676 -3.974) 4.031 4.533 ( 0.000 -0.022 -1.171) 1.171 4.715 ( 0.000 -3.753 4.902) 6.174 4.905 ( 0.000 -5.118 -0.321) 5.128 4.984 ( 0.000 -5.640 -4.047) 6.942 5.044 ( 0.000 -4.007 -4.902) 6.331 6.019 ( 0.000 6.614 -0.031) 6.614 6.066 ( 0.000 8.111 -2.807) 8.583 6.120 ( 0.000 -3.369 1.247) 3.593 6.178 ( 0.000 -0.310 -1.620) 1.650 6.240 ( 0.000 -1.271 -1.773) 2.181 6.247 ( 0.000 0.942 -2.508) 2.679 6.338 ( 0.000 3.140 1.232) 3.373 6.354 ( 0.000 2.544 -0.430) 2.580 6.463 ( 0.000 -2.286 2.833) 3.640 6.512 ( 0.000 7.189 1.349) 7.314 6.515 ( 0.000 2.847 -0.151) 2.851 6.529 ( 0.000 5.814 1.179) 5.932 6.586 ( 0.000 6.328 -0.097) 6.329 6.595 ( 0.000 7.404 -0.448) 7.417 6.698 ( 0.000 5.066 0.398) 5.082 6.716 ( 0.000 3.523 1.587) 3.864 6.717 ( 0.000 2.916 -0.679) 2.994 6.758 ( 0.000 -1.862 0.601) 1.956 6.773 ( 0.000 4.758 -0.037) 4.759 6.913 ( 0.000 0.630 -7.827) 7.852 6.997 ( 0.000 1.586 1.066) 1.911 7.149 ( 0.000 7.700 -7.351) 10.646 7.186 ( 0.000 0.658 4.556) 4.603 7.256 ( 0.000 4.559 -0.215) 4.564 7.270 ( 0.000 3.390 0.049) 3.391 7.277 ( 0.000 5.085 -1.110) 5.205 7.310 ( 0.000 4.907 4.742) 6.824 7.533 ( 0.000 0.537 -5.441) 5.468 7.767 ( 0.000 1.694 0.898) 1.917 7.788 ( 0.000 -0.438 -0.749) 0.867 7.842 ( 0.000 2.890 -0.890) 3.024 7.849 ( 0.000 -1.972 -2.810) 3.434 8.353 ( 0.000 -3.034 -0.858) 3.153 8.397 ( 0.000 -3.971 -3.789) 5.489 8.575 ( 0.000 -5.678 7.445) 9.363 8.669 ( 0.000 -6.104 3.551) 7.061 8.789 ( 0.000 -2.935 1.108) 3.137 8.977 ( 0.000 -5.248 -7.829) 9.425 9.252 ( 0.000 -5.143 -0.017) 5.143 9.376 ( 0.000 6.020 -12.560) 13.928 9.774 ( 0.000 -3.856 5.920) 7.065 9.985 ( 0.000 -5.228 -3.718) 6.415 10.295 ( 0.000 -9.877 3.573) 10.504 10.298 ( 0.000 -20.182 11.557) 23.257 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 17.519 10.696 16.083) 26.076 0.955 ( 14.174 16.957 15.125) 26.781 1.368 ( 8.653 9.737 -8.957) 15.809 1.576 ( -5.201 5.153 11.741) 13.837 1.668 ( 11.343 27.929 17.073) 34.644 1.714 ( 3.898 11.639 -12.675) 17.644 1.803 ( -14.580 4.068 0.502) 15.145 1.938 ( -7.136 5.046 0.720) 8.770 2.011 ( 6.485 3.935 7.226) 10.477 2.159 ( -4.042 6.354 -6.370) 9.864 2.218 ( 0.489 4.789 1.988) 5.208 2.323 ( 3.923 2.379 -2.095) 5.044 2.376 ( 3.000 9.162 9.483) 13.523 2.493 ( -2.222 7.040 -1.986) 7.645 2.592 ( 2.324 6.173 -6.908) 9.551 2.717 ( 0.074 10.122 3.214) 10.621 2.786 ( 4.120 11.109 -3.356) 12.314 2.827 ( 3.780 4.370 -0.572) 5.806 2.898 ( -0.235 5.611 4.338) 7.096 2.969 ( 1.620 5.717 1.038) 6.032 3.003 ( -0.769 13.887 0.062) 13.909 3.032 ( -1.007 5.281 -4.229) 6.840 3.056 ( -2.233 5.825 -1.331) 6.379 3.100 ( 3.765 14.432 -15.243) 21.326 3.208 ( -16.322 5.418 4.261) 17.718 3.382 ( -0.516 1.106 -9.529) 9.607 3.471 ( -6.421 5.013 -16.024) 17.975 3.618 ( -9.005 3.032 -10.297) 14.011 3.900 ( 6.707 -2.255 3.061) 7.709 4.033 ( 2.271 -2.775 -1.158) 3.769 4.086 ( 0.147 -2.644 -2.507) 3.647 4.270 ( -9.019 0.320 -4.571) 10.117 4.313 ( -0.364 -2.236 8.579) 8.873 4.388 ( -1.127 -3.259 15.280) 15.664 4.482 ( 5.106 -3.186 10.733) 12.305 4.594 ( 1.894 -2.261 0.690) 3.029 4.700 ( -0.424 -2.878 5.168) 5.930 4.845 ( -5.151 -4.028 2.363) 6.952 5.040 ( 4.564 -5.688 -5.769) 9.298 5.098 ( 3.266 -5.628 -2.588) 7.003 5.999 ( -1.557 1.673 -1.417) 2.689 6.018 ( -3.349 1.268 -2.501) 4.368 6.133 ( 0.532 1.921 1.721) 2.633 6.184 ( 1.261 4.311 0.316) 4.503 6.236 ( -0.819 3.007 -1.179) 3.332 6.273 ( 4.282 1.992 -1.632) 4.997 6.347 ( -2.198 6.050 -1.443) 6.597 6.369 ( 1.828 2.030 -1.645) 3.188 6.469 ( 0.584 1.076 2.327) 2.629 6.523 ( 3.460 0.807 1.196) 3.749 6.546 ( 1.252 3.381 0.868) 3.708 6.574 ( 1.874 6.676 0.099) 6.935 6.591 ( 0.304 4.484 0.023) 4.494 6.601 ( 0.397 6.851 -0.266) 6.867 6.691 ( -0.445 4.443 0.412) 4.484 6.704 ( -0.707 3.290 0.135) 3.368 6.744 ( 1.441 6.475 0.467) 6.650 6.803 ( 1.857 -1.050 1.023) 2.366 6.859 ( -1.343 1.000 -2.822) 3.281 6.882 ( 6.292 -0.837 -1.173) 6.454 6.988 ( 0.845 1.368 0.400) 1.657 7.112 ( -2.302 9.147 -5.332) 10.835 7.193 ( -0.683 0.666 2.737) 2.898 7.248 ( -0.324 4.706 -0.476) 4.741 7.253 ( -1.244 2.535 0.138) 2.827 7.266 ( -0.517 4.128 -0.126) 4.162 7.331 ( 1.658 4.545 4.227) 6.424 7.521 ( -2.095 1.916 -3.390) 4.421 7.699 ( -3.300 0.341 3.133) 4.563 7.774 ( -2.556 0.401 -2.647) 3.701 7.823 ( 0.362 0.464 0.594) 0.836 7.878 ( 1.497 1.672 -0.729) 2.360 8.346 ( 0.174 -3.199 -0.285) 3.216 8.381 ( -0.819 -3.781 -2.175) 4.438 8.495 ( -5.269 -4.682 4.749) 8.499 8.546 ( -6.861 -4.686 0.897) 8.357 8.917 ( 7.280 -3.795 3.156) 8.796 9.056 ( 5.113 -5.437 -6.033) 9.597 9.217 ( -2.472 -3.979 0.629) 4.727 9.344 ( -3.270 1.782 -9.391) 10.103 9.817 ( 3.887 -5.110 5.113) 8.207 10.019 ( 3.011 -6.115 -3.391) 7.613 10.128 ( -10.564 -11.577 11.642) 19.524 10.235 ( -4.973 -8.953 1.242) 10.316 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -11.075 9.141 14.755) 20.589 1.270 ( 11.075 9.141 14.755) 20.589 1.323 ( -20.106 5.432 9.753) 22.998 1.323 ( 20.106 5.432 9.753) 22.998 1.679 ( -13.460 6.847 -7.856) 17.023 1.679 ( 13.460 6.847 -7.856) 17.023 1.889 ( -4.679 8.222 -11.242) 14.693 1.889 ( 4.679 8.222 -11.242) 14.693 2.034 ( -8.962 12.183 6.882) 16.617 2.034 ( 8.962 12.183 6.882) 16.617 2.349 ( -5.834 7.207 5.950) 11.017 2.349 ( 5.834 7.207 5.950) 11.017 2.437 ( -6.221 10.377 7.983) 14.495 2.437 ( 6.221 10.377 7.983) 14.495 2.654 ( -3.985 6.594 2.243) 8.025 2.654 ( 3.985 6.594 2.243) 8.025 2.851 ( -0.164 10.318 -1.475) 10.424 2.851 ( 0.164 10.318 -1.475) 10.424 2.922 ( -4.071 1.511 -1.836) 4.714 2.922 ( 4.071 1.511 -1.836) 4.714 2.990 ( -0.727 6.579 0.927) 6.683 2.990 ( 0.727 6.579 0.927) 6.683 3.036 ( -3.072 7.215 1.226) 7.937 3.036 ( 3.072 7.215 1.226) 7.937 3.265 ( -6.010 10.378 -20.855) 24.057 3.265 ( 6.010 10.378 -20.855) 24.057 3.459 ( -4.632 3.936 -14.638) 15.850 3.459 ( 4.632 3.936 -14.638) 15.850 4.010 ( -3.718 -2.831 1.434) 4.888 4.010 ( 3.718 -2.831 1.434) 4.888 4.119 ( -3.728 -0.820 -5.129) 6.394 4.119 ( 3.728 -0.820 -5.129) 6.394 4.341 ( -2.318 -2.606 12.027) 12.522 4.341 ( 2.318 -2.606 12.027) 12.522 4.579 ( -3.152 -3.736 10.105) 11.226 4.579 ( 3.152 -3.736 10.105) 11.226 4.740 ( -3.923 -2.452 2.469) 5.243 4.740 ( 3.923 -2.452 2.469) 5.243 5.119 ( -1.772 -6.259 -3.884) 7.576 5.119 ( 1.772 -6.259 -3.884) 7.576 5.978 ( -0.126 -1.659 -1.655) 2.347 5.978 ( 0.126 -1.659 -1.655) 2.347 6.168 ( -2.181 4.574 2.069) 5.474 6.168 ( 2.181 4.574 2.069) 5.474 6.263 ( -4.214 7.855 -0.252) 8.917 6.263 ( 4.214 7.855 -0.252) 8.917 6.370 ( -2.171 2.300 -2.863) 4.266 6.370 ( 2.171 2.300 -2.863) 4.266 6.524 ( -3.108 -1.012 -0.742) 3.352 6.524 ( 3.108 -1.012 -0.742) 3.352 6.582 ( -1.482 6.727 -0.691) 6.923 6.582 ( 1.482 6.727 -0.691) 6.923 6.602 ( -0.748 5.367 0.118) 5.420 6.602 ( 0.748 5.367 0.118) 5.420 6.691 ( -0.458 2.874 0.513) 2.955 6.691 ( 0.458 2.874 0.513) 2.955 6.789 ( -2.108 1.518 0.828) 2.726 6.789 ( 2.108 1.518 0.828) 2.726 6.864 ( -1.447 4.908 1.216) 5.259 6.864 ( 1.447 4.908 1.216) 5.259 7.097 ( -3.416 0.237 -2.156) 4.047 7.097 ( 3.416 0.237 -2.156) 4.047 7.207 ( -3.676 0.369 0.713) 3.763 7.207 ( 3.676 0.369 0.713) 3.763 7.253 ( -0.622 4.508 -0.810) 4.623 7.253 ( 0.622 4.508 -0.810) 4.623 7.408 ( -6.686 4.326 3.070) 8.534 7.408 ( 6.686 4.326 3.070) 8.534 7.695 ( -2.281 0.014 0.066) 2.282 7.695 ( 2.281 0.014 0.066) 2.282 7.873 ( -2.194 1.206 -1.437) 2.887 7.873 ( 2.194 1.206 -1.437) 2.887 8.372 ( -1.398 -3.272 0.797) 3.646 8.372 ( 1.398 -3.272 0.797) 3.646 8.436 ( -2.021 -4.188 0.665) 4.698 8.436 ( 2.021 -4.188 0.665) 4.698 9.055 ( -5.162 -4.350 1.054) 6.832 9.055 ( 5.162 -4.350 1.054) 6.832 9.247 ( -5.037 -2.232 -4.830) 7.327 9.247 ( 5.037 -2.232 -4.830) 7.327 9.933 ( -7.040 -7.496 7.260) 12.588 9.933 ( 7.040 -7.496 7.260) 12.588 10.118 ( -5.364 -7.211 -2.294) 9.276 10.118 ( 5.364 -7.211 -2.294) 9.276 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 0.000 24.992 6.647) 25.861 1.236 ( 0.000 26.759 3.588) 26.999 1.517 ( 0.000 15.800 -7.564) 17.517 1.691 ( 0.000 9.913 -8.491) 13.052 1.928 ( 0.000 13.017 -4.018) 13.623 1.994 ( 0.000 4.632 4.037) 6.145 2.074 ( 0.000 5.543 0.553) 5.571 2.155 ( 0.000 3.573 -3.275) 4.847 2.244 ( 0.000 7.145 -0.988) 7.213 2.279 ( 0.000 20.520 4.765) 21.066 2.374 ( 0.000 30.593 11.311) 32.618 2.456 ( 0.000 14.406 4.934) 15.227 2.534 ( 0.000 10.186 10.930) 14.940 2.608 ( 0.000 1.370 -3.339) 3.609 2.789 ( 0.000 13.113 -5.624) 14.268 2.858 ( 0.000 5.259 0.482) 5.281 2.894 ( 0.000 8.700 -2.050) 8.939 2.969 ( 0.000 0.628 6.884) 6.913 3.051 ( 0.000 12.570 7.463) 14.619 3.119 ( 0.000 6.297 2.827) 6.903 3.207 ( 0.000 7.220 -1.294) 7.335 3.250 ( 0.000 25.946 -12.888) 28.971 3.340 ( 0.000 13.279 -2.185) 13.458 3.431 ( 0.000 8.195 -6.087) 10.208 3.500 ( 0.000 26.075 -8.641) 27.469 3.598 ( 0.000 9.620 -2.802) 10.020 3.713 ( 0.000 5.354 1.037) 5.453 3.762 ( 0.000 1.990 -2.339) 3.071 3.816 ( 0.000 4.399 -2.825) 5.228 3.919 ( 0.000 3.067 -7.068) 7.705 4.107 ( 0.000 3.277 3.860) 5.064 4.275 ( 0.000 -4.373 9.568) 10.520 4.306 ( 0.000 -1.568 8.829) 8.967 4.380 ( 0.000 2.370 6.610) 7.022 4.423 ( 0.000 -3.102 -4.679) 5.614 4.556 ( 0.000 2.643 -4.143) 4.914 4.636 ( 0.000 -3.798 3.756) 5.341 4.770 ( 0.000 -8.484 -0.443) 8.495 4.863 ( 0.000 -5.638 -1.030) 5.731 4.953 ( 0.000 -4.512 -3.420) 5.662 6.006 ( 0.000 -4.804 0.438) 4.824 6.095 ( 0.000 -4.388 -4.251) 6.110 6.130 ( 0.000 -1.373 1.766) 2.237 6.199 ( 0.000 -2.107 -1.570) 2.628 6.237 ( 0.000 -1.603 -0.357) 1.642 6.270 ( 0.000 1.508 -1.689) 2.264 6.344 ( 0.000 3.888 2.116) 4.427 6.395 ( 0.000 4.544 -0.457) 4.567 6.499 ( 0.000 4.617 4.299) 6.309 6.643 ( 0.000 7.517 0.651) 7.545 6.662 ( 0.000 -0.838 -1.915) 2.090 6.675 ( 0.000 8.326 1.456) 8.453 6.680 ( 0.000 8.888 0.143) 8.890 6.705 ( 0.000 0.267 0.545) 0.607 6.741 ( 0.000 5.283 -1.133) 5.403 6.775 ( 0.000 5.492 0.696) 5.536 6.802 ( 0.000 3.484 -3.751) 5.119 6.815 ( 0.000 6.202 -2.175) 6.572 6.937 ( 0.000 5.159 0.270) 5.166 6.963 ( 0.000 11.481 -0.373) 11.487 7.044 ( 0.000 1.268 3.742) 3.951 7.162 ( 0.000 -4.555 -1.865) 4.922 7.203 ( 0.000 2.495 6.782) 7.226 7.345 ( 0.000 3.939 -0.871) 4.034 7.358 ( 0.000 5.063 1.375) 5.247 7.378 ( 0.000 5.396 1.373) 5.568 7.413 ( 0.000 5.381 -0.321) 5.391 7.549 ( 0.000 0.836 -6.058) 6.116 7.777 ( 0.000 -0.386 -0.226) 0.448 7.797 ( 0.000 -2.969 -0.423) 2.999 7.816 ( 0.000 3.369 1.869) 3.853 7.916 ( 0.000 3.891 -1.958) 4.356 8.271 ( 0.000 -5.176 -0.925) 5.258 8.294 ( 0.000 -6.256 -2.516) 6.743 8.430 ( 0.000 -8.599 3.784) 9.394 8.495 ( 0.000 -11.373 1.600) 11.485 8.722 ( 0.000 -3.456 -0.734) 3.533 8.850 ( 0.000 -7.302 -7.628) 10.559 9.140 ( 0.000 -5.525 5.652) 7.904 9.411 ( 0.000 -2.139 -12.120) 12.307 9.674 ( 0.000 -6.143 4.472) 7.598 9.836 ( 0.000 -10.195 -1.521) 10.308 9.969 ( 0.000 -13.599 8.037) 15.796 10.052 ( 0.000 -14.059 1.160) 14.107 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 6.221 20.953 8.024) 23.283 1.368 ( 8.392 23.679 6.908) 26.054 1.586 ( 4.334 12.726 -9.087) 16.227 1.738 ( 1.526 11.829 -0.021) 11.927 1.889 ( -12.011 6.758 -3.805) 14.297 1.927 ( -1.740 11.400 -6.318) 13.149 2.055 ( 3.047 7.288 4.206) 8.949 2.078 ( -4.842 9.254 -0.378) 10.451 2.218 ( -4.141 8.744 -7.386) 12.172 2.305 ( 2.098 6.284 1.063) 6.710 2.445 ( 0.274 7.796 3.284) 8.463 2.501 ( 6.034 22.793 12.807) 26.831 2.579 ( 9.711 21.368 12.847) 26.758 2.665 ( -4.543 8.142 -4.988) 10.574 2.721 ( 5.344 7.909 -2.722) 9.925 2.904 ( 1.679 4.027 2.194) 4.883 2.938 ( 0.376 8.646 3.324) 9.271 2.965 ( 0.024 3.056 2.432) 3.906 3.011 ( -1.516 11.723 4.304) 12.579 3.099 ( -1.924 3.331 2.697) 4.698 3.189 ( -1.834 7.438 -0.392) 7.670 3.283 ( 1.918 24.151 -5.720) 24.893 3.345 ( -0.914 15.593 -2.237) 15.779 3.430 ( -11.008 20.095 0.687) 22.923 3.468 ( 2.479 8.548 -7.355) 11.546 3.512 ( 1.610 23.059 -10.631) 25.442 3.643 ( -3.751 12.062 -11.940) 17.382 3.706 ( -5.206 6.080 -8.503) 11.678 3.857 ( 5.025 -1.849 4.841) 7.218 3.997 ( 1.291 -0.393 -1.959) 2.379 4.051 ( -1.585 0.290 1.228) 2.026 4.258 ( -3.893 -1.822 -0.717) 4.357 4.299 ( -1.596 1.938 4.326) 5.001 4.361 ( -2.825 0.380 6.113) 6.745 4.431 ( 4.666 -1.170 7.602) 8.996 4.558 ( -0.467 -0.905 0.248) 1.048 4.636 ( 0.635 -3.309 3.292) 4.711 4.739 ( -2.695 -6.595 1.061) 7.203 4.919 ( 3.955 -6.035 -2.411) 7.607 4.979 ( 1.602 -5.903 -2.554) 6.628 5.985 ( -2.979 -2.269 -2.512) 4.509 5.990 ( -5.122 -2.575 -1.924) 6.047 6.136 ( 2.889 -3.255 3.807) 5.782 6.220 ( 0.799 -2.046 -0.265) 2.213 6.308 ( 3.216 0.280 -1.006) 3.381 6.336 ( 5.036 -0.638 -2.062) 5.479 6.377 ( 2.262 2.633 0.406) 3.494 6.417 ( 2.196 5.489 -1.294) 6.051 6.510 ( -0.735 1.952 2.611) 3.342 6.585 ( -2.768 5.255 1.556) 6.140 6.626 ( -3.203 6.768 -0.663) 7.517 6.695 ( 0.240 0.436 -3.506) 3.541 6.719 ( 0.953 4.932 0.242) 5.029 6.733 ( 0.939 6.054 -0.191) 6.130 6.760 ( 1.754 2.385 -0.435) 2.992 6.776 ( 0.695 5.312 -1.064) 5.462 6.822 ( 2.487 5.205 1.761) 6.032 6.855 ( 4.356 2.532 -0.466) 5.060 6.916 ( -0.430 7.718 0.539) 7.749 6.937 ( -0.934 7.105 -0.577) 7.189 7.044 ( -0.254 2.518 3.593) 4.395 7.157 ( -0.645 -0.604 -1.514) 1.754 7.228 ( 1.121 2.147 4.523) 5.131 7.314 ( -2.283 3.464 -0.398) 4.167 7.353 ( -0.962 5.039 1.259) 5.282 7.374 ( 0.016 6.247 0.752) 6.292 7.423 ( 1.308 4.686 -0.015) 4.865 7.566 ( 0.619 2.132 -4.949) 5.424 7.706 ( -4.199 0.370 3.229) 5.309 7.776 ( -3.268 -0.356 -1.168) 3.489 7.850 ( 2.830 2.914 -0.010) 4.062 7.936 ( 1.003 3.589 -2.361) 4.411 8.261 ( 0.228 -5.257 -0.534) 5.289 8.280 ( -0.841 -6.261 -1.980) 6.620 8.372 ( -4.076 -7.419 2.805) 8.917 8.421 ( -4.862 -8.002 0.241) 9.366 8.809 ( 5.873 -6.542 0.494) 8.805 8.914 ( 3.857 -8.626 -6.120) 11.258 9.130 ( 0.227 -3.956 4.808) 6.230 9.354 ( -5.237 -1.577 -9.322) 10.808 9.690 ( 1.707 -7.452 4.661) 8.954 9.836 ( -1.392 -12.448 2.939) 12.866 9.910 ( -2.632 -9.758 2.810) 10.490 10.013 ( -3.316 -13.019 -0.195) 13.436 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.15 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -17.897 10.848 6.472) 21.906 1.455 ( 17.897 10.848 6.472) 21.906 1.565 ( -9.807 17.349 7.813) 21.406 1.565 ( 9.807 17.349 7.813) 21.406 1.862 ( -10.084 11.435 -8.439) 17.426 1.862 ( 10.084 11.435 -8.439) 17.426 2.063 ( -9.007 9.230 -14.907) 19.711 2.063 ( 9.007 9.230 -14.907) 19.711 2.233 ( -8.479 9.071 8.792) 15.214 2.233 ( 8.479 9.071 8.792) 15.214 2.483 ( -2.598 5.615 2.843) 6.809 2.483 ( 2.598 5.615 2.843) 6.809 2.726 ( -6.757 8.257 2.997) 11.083 2.726 ( 6.757 8.257 2.997) 11.083 2.843 ( -3.190 14.477 1.793) 14.932 2.843 ( 3.190 14.477 1.793) 14.932 2.974 ( -2.118 5.633 3.038) 6.741 2.974 ( 2.118 5.633 3.038) 6.741 3.048 ( -9.778 14.387 5.673) 18.297 3.048 ( 9.778 14.387 5.673) 18.297 3.143 ( -3.729 8.703 0.337) 9.474 3.143 ( 3.729 8.703 0.337) 9.474 3.350 ( -1.795 22.439 0.364) 22.514 3.350 ( 1.795 22.439 0.364) 22.514 3.533 ( -3.548 13.184 -11.451) 17.820 3.533 ( 3.548 13.184 -11.451) 17.820 3.615 ( -3.973 14.088 -14.021) 20.269 3.615 ( 3.973 14.088 -14.021) 20.269 3.949 ( -3.515 -2.530 3.475) 5.553 3.949 ( 3.515 -2.530 3.475) 5.553 4.113 ( -5.822 0.371 -5.265) 7.858 4.113 ( 5.822 0.371 -5.265) 7.858 4.317 ( -1.560 0.856 7.165) 7.382 4.317 ( 1.560 0.856 7.165) 7.382 4.519 ( -3.169 -1.819 6.811) 7.729 4.519 ( 3.169 -1.819 6.811) 7.729 4.676 ( -2.814 -3.916 1.887) 5.179 4.676 ( 2.814 -3.916 1.887) 5.179 4.984 ( -1.561 -6.907 -2.725) 7.587 4.984 ( 1.561 -6.907 -2.725) 7.587 5.938 ( -0.426 -1.971 -1.603) 2.576 5.938 ( 0.426 -1.971 -1.603) 2.576 6.205 ( -2.329 -1.862 1.679) 3.423 6.205 ( 2.329 -1.862 1.679) 3.423 6.371 ( -2.168 0.357 0.390) 2.232 6.371 ( 2.168 0.357 0.390) 2.232 6.460 ( -2.374 6.349 -1.976) 7.060 6.460 ( 2.374 6.349 -1.976) 7.060 6.485 ( -6.475 0.137 -2.269) 6.863 6.485 ( 6.475 0.137 -2.269) 6.863 6.632 ( -3.302 -0.005 1.222) 3.520 6.632 ( 3.302 -0.005 1.222) 3.520 6.747 ( -0.316 4.968 -0.003) 4.978 6.747 ( 0.316 4.968 -0.003) 4.978 6.788 ( -0.666 6.294 -1.278) 6.457 6.788 ( 0.666 6.294 -1.278) 6.457 6.858 ( -2.320 4.969 2.758) 6.138 6.858 ( 2.320 4.969 2.758) 6.138 6.951 ( -3.484 4.411 -0.187) 5.624 6.951 ( 3.484 4.411 -0.187) 5.624 7.108 ( -5.552 1.852 -1.559) 6.056 7.108 ( 5.552 1.852 -1.559) 6.056 7.251 ( -2.416 3.310 2.216) 4.659 7.251 ( 2.416 3.310 2.216) 4.659 7.356 ( -1.022 5.444 0.173) 5.542 7.356 ( 1.022 5.444 0.173) 5.542 7.496 ( -5.412 4.694 2.041) 7.450 7.496 ( 5.412 4.694 2.041) 7.450 7.697 ( -3.049 0.375 -0.506) 3.113 7.697 ( 3.049 0.375 -0.506) 3.113 7.919 ( -2.757 3.184 -2.298) 4.798 7.919 ( 2.757 3.184 -2.298) 4.798 8.282 ( -1.377 -5.838 0.592) 6.028 8.282 ( 1.377 -5.838 0.592) 6.028 8.330 ( -2.730 -6.322 -0.261) 6.891 8.330 ( 2.730 -6.322 -0.261) 6.891 8.917 ( -3.491 -8.958 -0.517) 9.628 8.917 ( 3.491 -8.958 -0.517) 9.628 9.213 ( -6.912 -1.617 -2.845) 7.647 9.213 ( 6.912 -1.617 -2.845) 7.647 9.753 ( -4.202 -10.307 6.176) 12.729 9.753 ( 4.202 -10.307 6.176) 12.729 9.936 ( -3.325 -10.762 -2.272) 11.491 9.936 ( 3.325 -10.762 -2.272) 11.491 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 0.000 22.072 2.085) 22.171 1.713 ( 0.000 20.782 -3.734) 21.115 1.870 ( 0.000 20.751 -0.611) 20.760 1.943 ( 0.000 15.353 -5.931) 16.458 2.100 ( 0.000 6.424 0.749) 6.468 2.147 ( 0.000 8.051 -4.458) 9.203 2.259 ( 0.000 14.460 1.968) 14.593 2.279 ( 0.000 8.499 0.681) 8.526 2.405 ( 0.000 8.917 -2.506) 9.262 2.434 ( 0.000 7.357 -2.359) 7.726 2.629 ( 0.000 6.072 4.879) 7.789 2.648 ( 0.000 3.190 -2.896) 4.309 2.762 ( 0.000 10.204 6.170) 11.924 2.924 ( 0.000 3.619 4.262) 5.592 2.936 ( 0.000 -1.942 2.023) 2.804 3.032 ( 0.000 10.652 -5.486) 11.982 3.075 ( 0.000 7.101 2.826) 7.643 3.169 ( 0.000 13.369 1.044) 13.409 3.176 ( 0.000 1.466 4.478) 4.712 3.257 ( 0.000 26.977 6.592) 27.771 3.349 ( 0.000 9.650 3.581) 10.293 3.464 ( 0.000 2.412 -0.384) 2.443 3.541 ( 0.000 3.498 -3.306) 4.814 3.712 ( 0.000 0.910 3.252) 3.377 3.787 ( 0.000 6.816 3.187) 7.525 3.845 ( 0.000 21.881 -10.195) 24.139 3.849 ( 0.000 4.667 4.744) 6.655 4.007 ( 0.000 13.688 -8.873) 16.312 4.037 ( 0.000 17.595 -4.460) 18.152 4.041 ( 0.000 16.894 -4.856) 17.578 4.179 ( 0.000 2.323 1.999) 3.065 4.293 ( 0.000 -3.441 0.617) 3.496 4.296 ( 0.000 7.757 5.542) 9.533 4.356 ( 0.000 2.160 2.979) 3.680 4.488 ( 0.000 8.190 -3.645) 8.964 4.563 ( 0.000 -6.458 -3.078) 7.154 4.571 ( 0.000 -2.095 -1.323) 2.478 4.689 ( 0.000 6.109 -7.103) 9.369 4.838 ( 0.000 5.251 6.997) 8.748 4.923 ( 0.000 3.855 2.327) 4.503 5.899 ( 0.000 -5.964 0.533) 5.988 5.965 ( 0.000 -8.278 -2.500) 8.647 6.032 ( 0.000 -7.318 1.904) 7.561 6.101 ( 0.000 -7.676 -1.373) 7.798 6.219 ( 0.000 0.337 0.447) 0.560 6.261 ( 0.000 1.224 -1.408) 1.866 6.450 ( 0.000 0.746 2.254) 2.374 6.459 ( 0.000 2.924 1.078) 3.117 6.593 ( 0.000 2.573 0.726) 2.674 6.669 ( 0.000 2.295 -1.363) 2.669 6.730 ( 0.000 1.432 0.451) 1.501 6.731 ( 0.000 4.628 0.388) 4.644 6.804 ( 0.000 2.404 1.232) 2.702 6.805 ( 0.000 1.735 -0.405) 1.782 6.839 ( 0.000 4.440 0.647) 4.487 6.856 ( 0.000 4.557 -0.100) 4.559 6.875 ( 0.000 5.301 -3.373) 6.283 6.930 ( 0.000 5.482 -3.149) 6.322 7.033 ( 0.000 -0.164 -0.721) 0.740 7.045 ( 0.000 -4.459 -0.564) 4.495 7.130 ( 0.000 10.492 3.975) 11.220 7.169 ( 0.000 9.065 0.628) 9.087 7.280 ( 0.000 3.709 7.376) 8.256 7.394 ( 0.000 1.187 -0.444) 1.267 7.450 ( 0.000 4.467 0.686) 4.520 7.460 ( 0.000 1.873 0.916) 2.085 7.518 ( 0.000 5.150 -1.280) 5.307 7.577 ( 0.000 2.866 -3.239) 4.325 7.743 ( 0.000 -2.199 1.898) 2.905 7.783 ( 0.000 1.060 -0.064) 1.062 7.894 ( 0.000 4.081 0.311) 4.093 7.960 ( 0.000 -0.030 -2.393) 2.393 8.164 ( 0.000 -5.420 -1.512) 5.628 8.171 ( 0.000 -6.308 -2.000) 6.618 8.269 ( 0.000 -7.294 1.462) 7.439 8.271 ( 0.000 -9.837 1.741) 9.990 8.667 ( 0.000 -2.132 -3.305) 3.933 8.710 ( 0.000 -6.682 -7.478) 10.028 9.053 ( 0.000 -3.626 9.028) 9.729 9.311 ( 0.000 -7.794 -6.602) 10.215 9.548 ( 0.000 -6.562 2.565) 7.045 9.606 ( 0.000 -11.941 2.414) 12.183 9.756 ( 0.000 -9.242 0.619) 9.262 9.780 ( 0.000 -13.353 0.200) 13.354 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 0.183 20.850 3.205) 21.095 1.799 ( 4.089 17.000 -3.468) 17.826 1.871 ( 0.852 18.916 -2.477) 19.097 2.007 ( 1.272 14.297 -1.050) 14.391 2.034 ( -6.990 8.564 -0.115) 11.055 2.150 ( 1.965 10.499 -3.974) 11.397 2.247 ( 0.218 13.345 -0.554) 13.358 2.277 ( -1.058 10.683 -0.353) 10.741 2.374 ( -2.445 8.705 -4.721) 10.200 2.437 ( 2.157 7.324 0.240) 7.639 2.580 ( -1.226 6.517 2.405) 7.054 2.655 ( -1.994 5.508 8.087) 9.986 2.774 ( -6.683 2.738 -2.621) 7.683 2.834 ( 4.230 4.411 -2.941) 6.782 2.952 ( -3.903 2.349 -1.268) 4.728 3.041 ( 1.759 3.979 2.087) 4.825 3.076 ( -0.321 4.716 2.242) 5.232 3.142 ( 2.293 5.356 3.051) 6.576 3.176 ( -3.345 5.935 6.251) 9.245 3.322 ( -0.278 7.890 -1.608) 8.057 3.368 ( 7.625 35.173 11.218) 37.698 3.548 ( 6.533 6.051 -1.564) 9.041 3.601 ( 4.279 5.636 -1.314) 7.197 3.727 ( 1.601 2.459 1.916) 3.505 3.780 ( -2.683 4.263 2.466) 5.608 3.823 ( -2.370 15.071 -4.126) 15.804 3.851 ( 1.073 10.524 1.542) 10.690 3.931 ( -6.205 20.743 -2.504) 21.795 4.016 ( 1.005 18.315 -8.708) 20.305 4.062 ( 0.263 9.688 -2.249) 9.949 4.128 ( -3.445 6.564 -0.060) 7.414 4.253 ( -3.732 0.916 -2.313) 4.485 4.330 ( 2.726 -1.142 1.273) 3.218 4.381 ( 0.314 6.302 3.175) 7.063 4.505 ( 1.811 8.048 -3.319) 8.892 4.561 ( 0.581 -1.607 -1.054) 2.008 4.584 ( 0.519 -2.239 -1.707) 2.863 4.656 ( -2.491 3.865 -4.946) 6.753 4.866 ( 1.960 3.121 5.452) 6.581 4.922 ( -0.305 2.447 2.671) 3.635 5.921 ( 0.270 -4.160 -1.771) 4.530 5.932 ( -2.147 -3.632 -1.374) 4.437 6.042 ( 2.644 -5.909 4.000) 7.610 6.142 ( 2.033 -5.754 -1.400) 6.261 6.235 ( 1.853 -3.692 -0.268) 4.140 6.269 ( 2.206 -3.311 -0.999) 4.102 6.459 ( -1.008 0.414 2.900) 3.098 6.493 ( 2.667 2.160 1.450) 3.726 6.545 ( -2.210 0.710 -0.548) 2.385 6.621 ( -5.600 -2.302 -2.969) 6.744 6.698 ( -2.081 2.976 1.035) 3.776 6.762 ( -3.782 4.581 -1.485) 6.124 6.771 ( -1.144 1.528 -0.173) 1.916 6.812 ( 0.217 3.394 2.075) 3.984 6.818 ( 2.697 1.732 -1.197) 3.421 6.861 ( -0.119 2.949 1.050) 3.132 6.909 ( 4.143 5.505 -0.846) 6.941 6.957 ( 1.793 5.221 -2.277) 5.972 7.014 ( -1.538 0.772 0.253) 1.740 7.042 ( 0.272 2.033 -1.852) 2.763 7.134 ( 1.437 9.898 4.300) 10.887 7.208 ( 2.351 5.714 0.054) 6.179 7.297 ( 0.917 3.521 5.811) 6.856 7.364 ( -3.027 2.466 0.278) 3.914 7.431 ( -0.773 2.499 1.772) 3.160 7.483 ( 1.736 4.484 0.691) 4.858 7.521 ( -0.415 5.437 -2.288) 5.914 7.600 ( 2.786 1.746 -3.115) 4.529 7.715 ( -4.529 0.515 4.204) 6.201 7.772 ( 0.534 0.316 0.184) 0.647 7.921 ( 1.748 3.469 -2.209) 4.469 7.984 ( 1.207 0.739 -3.926) 4.173 8.151 ( -1.292 -6.363 -1.679) 6.706 8.158 ( 0.430 -5.251 -1.430) 5.460 8.229 ( -2.868 -6.864 1.240) 7.542 8.254 ( -1.608 -8.002 0.657) 8.189 8.701 ( 2.613 -4.155 -1.520) 5.138 8.750 ( 2.340 -7.420 -4.636) 9.057 9.066 ( 2.065 -3.103 6.610) 7.589 9.272 ( -3.770 -6.887 -5.344) 9.497 9.544 ( -0.049 -7.136 2.896) 7.702 9.592 ( -1.344 -11.535 3.354) 12.087 9.731 ( -1.468 -8.750 -0.527) 8.888 9.760 ( -1.653 -12.402 -0.573) 12.525 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.23 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( -10.201 13.924 2.789) 17.484 1.702 ( 10.201 13.924 2.789) 17.484 1.919 ( -2.773 17.682 2.048) 18.015 1.919 ( 2.773 17.682 2.048) 18.015 2.092 ( -5.803 11.637 -6.603) 14.583 2.092 ( 5.803 11.637 -6.603) 14.583 2.268 ( -5.148 12.321 -9.086) 16.151 2.268 ( 5.148 12.321 -9.086) 16.151 2.413 ( -7.468 9.440 6.439) 13.651 2.413 ( 7.468 9.440 6.439) 13.651 2.575 ( -1.801 4.286 0.770) 4.713 2.575 ( 1.801 4.286 0.770) 4.713 2.795 ( -6.144 2.258 1.424) 6.699 2.795 ( 6.144 2.258 1.424) 6.699 2.981 ( -4.791 3.592 -3.099) 6.742 2.981 ( 4.791 3.592 -3.099) 6.742 3.097 ( -2.804 4.097 4.524) 6.716 3.097 ( 2.804 4.097 4.524) 6.716 3.256 ( -4.966 6.186 2.891) 8.443 3.256 ( 4.966 6.186 2.891) 8.443 3.581 ( -8.220 28.838 5.984) 30.578 3.581 ( 8.220 28.838 5.984) 30.578 3.685 ( -4.676 4.645 0.318) 6.598 3.685 ( 4.676 4.645 0.318) 6.598 3.760 ( -0.928 7.880 -1.610) 8.096 3.760 ( 0.928 7.880 -1.610) 8.096 3.858 ( -0.558 12.811 0.589) 12.837 3.858 ( 0.558 12.811 0.589) 12.837 4.049 ( -1.161 12.859 -4.448) 13.656 4.049 ( 1.161 12.859 -4.448) 13.656 4.143 ( -5.045 4.103 -4.359) 7.828 4.143 ( 5.045 4.103 -4.359) 7.828 4.371 ( -1.086 3.730 1.239) 4.077 4.371 ( 1.086 3.730 1.239) 4.077 4.551 ( -1.915 6.243 -3.186) 7.266 4.551 ( 1.915 6.243 -3.186) 7.266 4.608 ( -1.752 -1.678 -0.955) 2.607 4.608 ( 1.752 -1.678 -0.955) 2.607 4.903 ( -1.424 1.221 3.683) 4.133 4.903 ( 1.424 1.221 3.683) 4.133 5.909 ( -0.241 -0.978 -0.951) 1.385 5.909 ( 0.241 -0.978 -0.951) 1.385 6.124 ( -3.182 -5.610 0.796) 6.499 6.124 ( 3.182 -5.610 0.796) 6.499 6.311 ( -3.629 -3.742 0.753) 5.266 6.311 ( 3.629 -3.742 0.753) 5.266 6.435 ( -5.281 -5.856 -0.521) 7.903 6.435 ( 5.281 -5.856 -0.521) 7.903 6.588 ( -2.679 4.434 0.254) 5.187 6.588 ( 2.679 4.434 0.254) 5.187 6.640 ( -3.577 0.103 -1.026) 3.723 6.640 ( 3.577 0.103 -1.026) 3.723 6.800 ( -1.397 1.424 0.980) 2.223 6.800 ( 1.397 1.424 0.980) 2.223 6.855 ( -0.826 2.348 -0.213) 2.498 6.855 ( 0.826 2.348 -0.213) 2.498 6.977 ( -0.585 5.562 -0.486) 5.614 6.977 ( 0.585 5.562 -0.486) 5.614 7.024 ( -2.370 3.737 -0.635) 4.471 7.024 ( 2.370 3.737 -0.635) 4.471 7.211 ( -4.072 7.073 1.270) 8.260 7.211 ( 4.072 7.073 1.270) 8.260 7.303 ( -0.900 2.376 1.579) 2.991 7.303 ( 0.900 2.376 1.579) 2.991 7.448 ( -2.591 3.824 2.022) 5.042 7.448 ( 2.591 3.824 2.022) 5.042 7.588 ( -4.808 4.479 0.978) 6.644 7.588 ( 4.808 4.479 0.978) 6.644 7.713 ( -4.892 1.211 -1.323) 5.210 7.713 ( 4.892 1.211 -1.323) 5.210 7.970 ( -2.471 1.416 -3.947) 4.867 7.970 ( 2.471 1.416 -3.947) 4.867 8.162 ( -2.345 -5.859 0.797) 6.361 8.162 ( 2.345 -5.859 0.797) 6.361 8.206 ( -2.682 -6.132 -1.201) 6.800 8.206 ( 2.682 -6.132 -1.201) 6.800 8.755 ( -1.815 -6.760 -0.228) 7.003 8.755 ( 1.815 -6.760 -0.228) 7.003 9.160 ( -6.006 -4.373 -0.705) 7.463 9.160 ( 6.006 -4.373 -0.705) 7.463 9.558 ( -1.409 -9.155 3.735) 9.988 9.558 ( 1.409 -9.155 3.735) 9.988 9.726 ( -1.035 -10.293 -1.578) 10.465 9.726 ( 1.035 -10.293 -1.578) 10.465 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 0.000 16.224 -1.077) 16.259 2.050 ( 0.000 14.972 -4.328) 15.585 2.238 ( 0.000 7.751 1.091) 7.827 2.254 ( 0.000 14.989 -0.915) 15.017 2.270 ( 0.000 17.386 3.032) 17.648 2.293 ( 0.000 7.781 -0.531) 7.799 2.462 ( 0.000 10.241 -0.612) 10.259 2.535 ( 0.000 10.734 1.501) 10.838 2.572 ( 0.000 6.763 1.659) 6.964 2.576 ( 0.000 9.074 -3.467) 9.714 2.747 ( 0.000 7.131 -4.717) 8.550 2.749 ( 0.000 7.444 0.197) 7.446 2.851 ( 0.000 -1.093 -0.883) 1.405 2.950 ( 0.000 3.945 8.492) 9.363 2.988 ( 0.000 3.023 3.605) 4.705 3.104 ( 0.000 -2.180 7.207) 7.529 3.122 ( 0.000 -5.389 -7.263) 9.044 3.205 ( 0.000 4.759 -4.145) 6.311 3.239 ( 0.000 3.798 -3.301) 5.032 3.380 ( 0.000 -2.601 -3.457) 4.326 3.478 ( 0.000 -1.443 5.536) 5.721 3.579 ( 0.000 0.526 -0.372) 0.644 3.628 ( 0.000 1.199 8.020) 8.109 3.818 ( 0.000 0.995 4.471) 4.580 3.861 ( 0.000 0.193 4.216) 4.220 3.983 ( 0.000 -4.646 -1.994) 5.055 4.062 ( 0.000 17.484 3.352) 17.802 4.064 ( 0.000 -6.217 -7.400) 9.665 4.190 ( 0.000 8.723 -0.963) 8.776 4.232 ( 0.000 -2.058 -1.684) 2.659 4.232 ( 0.000 2.503 -3.050) 3.945 4.459 ( 0.000 10.489 -5.020) 11.628 4.512 ( 0.000 12.249 1.420) 12.331 4.522 ( 0.000 3.995 3.730) 5.466 4.524 ( 0.000 15.294 -1.640) 15.381 4.641 ( 0.000 11.580 0.251) 11.582 4.765 ( 0.000 20.643 -3.264) 20.899 4.868 ( 0.000 12.543 -5.534) 13.709 5.076 ( 0.000 17.015 5.494) 17.880 5.161 ( 0.000 17.745 1.545) 17.812 5.787 ( 0.000 -5.072 -0.533) 5.100 5.801 ( 0.000 -7.909 -1.017) 7.974 5.885 ( 0.000 -7.030 1.726) 7.239 5.942 ( 0.000 -7.934 -1.187) 8.022 6.259 ( 0.000 3.902 1.088) 4.051 6.314 ( 0.000 4.246 -1.419) 4.477 6.449 ( 0.000 -0.482 1.804) 1.868 6.471 ( 0.000 -0.314 0.635) 0.708 6.610 ( 0.000 0.601 0.515) 0.792 6.658 ( 0.000 -2.421 -1.331) 2.763 6.733 ( 0.000 -6.271 0.168) 6.273 6.750 ( 0.000 -5.095 -0.430) 5.113 6.823 ( 0.000 5.603 1.736) 5.866 6.842 ( 0.000 4.996 0.302) 5.006 6.908 ( 0.000 2.723 1.952) 3.350 6.941 ( 0.000 3.147 1.139) 3.347 6.973 ( 0.000 4.462 -1.359) 4.664 7.027 ( 0.000 4.275 -3.064) 5.260 7.035 ( 0.000 3.032 -1.250) 3.279 7.069 ( 0.000 2.832 -2.872) 4.033 7.291 ( 0.000 2.161 1.533) 2.649 7.304 ( 0.000 6.303 4.399) 7.686 7.329 ( 0.000 2.962 3.971) 4.954 7.385 ( 0.000 -1.713 -2.045) 2.667 7.471 ( 0.000 0.330 1.247) 1.289 7.536 ( 0.000 4.155 1.008) 4.275 7.591 ( 0.000 1.894 -0.498) 1.958 7.654 ( 0.000 4.333 -1.559) 4.604 7.719 ( 0.000 -0.280 1.605) 1.630 7.807 ( 0.000 0.720 -2.189) 2.305 7.922 ( 0.000 -2.257 0.259) 2.271 7.948 ( 0.000 1.041 -0.763) 1.291 8.052 ( 0.000 -4.991 -1.616) 5.247 8.074 ( 0.000 -3.793 -2.554) 4.573 8.159 ( 0.000 -2.895 1.784) 3.401 8.166 ( 0.000 -3.086 1.469) 3.418 8.597 ( 0.000 -4.999 -5.223) 7.230 8.631 ( 0.000 -1.846 -5.270) 5.584 8.980 ( 0.000 -4.450 6.928) 8.234 9.113 ( 0.000 -12.189 -0.435) 12.197 9.418 ( 0.000 -6.982 1.384) 7.117 9.430 ( 0.000 -5.328 0.833) 5.393 9.552 ( 0.000 -9.833 0.487) 9.845 9.590 ( 0.000 -8.024 -1.048) 8.092 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( -2.337 16.975 0.775) 17.153 2.059 ( -0.953 11.730 -5.536) 13.005 2.190 ( -3.950 8.466 2.228) 9.604 2.240 ( -0.989 14.971 -0.710) 15.020 2.266 ( 1.741 10.941 0.902) 11.115 2.346 ( 1.415 9.812 -1.335) 10.003 2.488 ( 1.067 10.724 -0.838) 10.810 2.522 ( -0.792 12.122 -0.689) 12.168 2.550 ( 0.850 9.755 -2.646) 10.143 2.596 ( 1.740 9.644 -0.606) 9.818 2.715 ( -1.203 6.615 -1.476) 6.884 2.748 ( -6.055 4.898 2.530) 8.189 2.815 ( -1.023 3.173 4.723) 5.781 2.904 ( 1.220 2.955 -1.990) 3.766 2.993 ( -2.841 1.089 -1.719) 3.494 3.081 ( -1.197 -0.926 7.250) 7.406 3.093 ( -0.017 -1.250 -3.819) 4.018 3.220 ( 4.042 4.156 4.315) 7.227 3.252 ( -4.712 1.635 1.915) 5.343 3.413 ( 0.542 2.693 -3.188) 4.208 3.514 ( 6.516 -6.858 3.235) 9.998 3.670 ( 5.629 1.055 -1.717) 5.979 3.685 ( 4.973 -0.756 4.246) 6.583 3.787 ( -2.979 -0.117 3.182) 4.360 3.845 ( -1.047 0.793 3.293) 3.545 3.978 ( -0.430 -0.767 -1.975) 2.162 4.050 ( -0.130 1.716 -5.397) 5.665 4.137 ( 3.674 1.502 -0.983) 4.089 4.174 ( -1.843 4.715 -4.855) 7.014 4.224 ( 0.584 6.873 -1.302) 7.020 4.287 ( 4.936 5.192 2.211) 7.497 4.395 ( -4.558 8.073 -0.667) 9.295 4.435 ( -3.740 15.670 2.319) 16.276 4.513 ( -0.537 8.085 0.934) 8.156 4.591 ( 1.689 6.968 -0.421) 7.182 4.660 ( 0.900 12.496 -0.066) 12.529 4.788 ( 1.993 20.412 -4.300) 20.955 4.853 ( -1.086 15.325 -5.666) 16.375 5.077 ( 0.223 16.309 4.570) 16.938 5.137 ( -1.936 17.039 1.952) 17.259 5.835 ( 3.995 -4.269 -1.006) 5.933 5.848 ( 3.714 -4.354 -1.087) 5.825 5.926 ( 4.042 -5.435 3.161) 7.474 6.011 ( 5.163 -6.936 -1.360) 8.753 6.206 ( -2.985 1.057 0.873) 3.285 6.250 ( -4.066 1.474 -1.044) 4.449 6.448 ( -4.714 -0.644 2.741) 5.491 6.493 ( -1.933 -1.061 1.466) 2.647 6.530 ( -1.687 -1.296 -0.321) 2.151 6.561 ( -4.246 -3.219 -2.302) 5.804 6.696 ( -3.919 -4.575 -0.081) 6.024 6.714 ( -3.272 -5.711 -0.345) 6.591 6.818 ( 0.323 4.833 1.077) 4.962 6.876 ( 0.520 3.715 -1.174) 3.931 6.903 ( -0.727 4.254 1.747) 4.656 6.935 ( -0.813 3.257 1.881) 3.848 6.988 ( 3.107 3.199 -0.953) 4.561 7.045 ( 2.668 4.037 -1.182) 4.981 7.055 ( 0.568 3.237 -1.085) 3.461 7.094 ( 1.854 3.007 -2.148) 4.135 7.283 ( -0.309 4.050 1.379) 4.290 7.319 ( 1.227 3.923 0.503) 4.141 7.332 ( 0.735 2.518 3.667) 4.509 7.423 ( -0.297 2.343 2.366) 3.344 7.449 ( 0.504 0.012 1.132) 1.240 7.548 ( 1.698 2.360 -2.583) 3.889 7.613 ( -0.238 3.452 -0.336) 3.476 7.646 ( 0.674 3.014 -0.671) 3.160 7.726 ( -1.352 0.863 3.490) 3.841 7.792 ( -0.015 1.566 0.986) 1.850 7.944 ( 3.138 -2.077 -3.660) 5.250 7.967 ( -0.978 -1.585 -2.644) 3.234 8.044 ( -0.179 -3.946 -1.999) 4.427 8.064 ( -0.183 -4.340 -1.907) 4.744 8.127 ( -2.179 -3.291 1.086) 4.094 8.151 ( -1.459 -3.098 0.491) 3.459 8.619 ( 1.967 -4.316 -2.734) 5.475 8.661 ( 1.734 -2.194 -3.424) 4.421 8.987 ( 0.997 -5.447 5.556) 7.844 9.091 ( -2.070 -11.240 -0.019) 11.429 9.414 ( -0.233 -6.254 1.407) 6.415 9.425 ( -0.391 -5.373 0.981) 5.476 9.547 ( -0.292 -9.194 -0.066) 9.199 9.572 ( -1.379 -7.615 -1.057) 7.810 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( -4.344 13.251 0.974) 13.979 1.971 ( 4.344 13.251 0.974) 13.979 2.202 ( -3.214 11.101 -3.150) 11.978 2.202 ( 3.214 11.101 -3.150) 11.978 2.310 ( -2.099 10.337 -0.865) 10.583 2.310 ( 2.099 10.337 -0.865) 10.583 2.519 ( -1.687 11.404 -3.120) 11.943 2.519 ( 1.687 11.404 -3.120) 11.943 2.587 ( -6.119 8.557 1.359) 10.607 2.587 ( 6.119 8.557 1.359) 10.607 2.679 ( -3.394 7.868 -0.443) 8.580 2.679 ( 3.394 7.868 -0.443) 8.580 2.852 ( -3.359 3.814 2.809) 5.807 2.852 ( 3.359 3.814 2.809) 5.807 3.026 ( -3.036 0.529 0.363) 3.103 3.026 ( 3.036 0.529 0.363) 3.103 3.133 ( -4.527 0.075 2.088) 4.986 3.133 ( 4.527 0.075 2.088) 4.986 3.348 ( -5.128 3.292 3.202) 6.883 3.348 ( 5.128 3.292 3.202) 6.883 3.665 ( -6.249 -4.548 2.979) 8.283 3.665 ( 6.249 -4.548 2.979) 8.283 3.755 ( -2.356 -0.935 0.213) 2.544 3.755 ( 2.356 -0.935 0.213) 2.544 3.908 ( -6.601 1.202 -2.694) 7.231 3.908 ( 6.601 1.202 -2.694) 7.231 4.080 ( -3.467 0.368 -6.807) 7.648 4.080 ( 3.467 0.368 -6.807) 7.648 4.237 ( -1.817 7.726 0.416) 7.948 4.237 ( 1.817 7.726 0.416) 7.948 4.336 ( -1.745 8.280 1.589) 8.609 4.336 ( 1.745 8.280 1.589) 8.609 4.442 ( -5.270 11.116 4.285) 13.027 4.442 ( 5.270 11.116 4.285) 13.027 4.641 ( -2.594 8.004 -2.069) 8.665 4.641 ( 2.594 8.004 -2.069) 8.665 4.829 ( -1.455 19.704 -5.130) 20.412 4.829 ( 1.455 19.704 -5.130) 20.412 5.095 ( -1.607 15.969 3.074) 16.342 5.095 ( 1.607 15.969 3.074) 16.342 5.905 ( -1.414 0.704 0.033) 1.580 5.905 ( 1.414 0.704 0.033) 1.580 6.015 ( -4.704 -4.819 0.015) 6.734 6.015 ( 4.704 -4.819 0.015) 6.734 6.255 ( -7.631 -2.049 1.148) 7.984 6.255 ( 7.631 -2.049 1.148) 7.984 6.307 ( -8.556 -5.851 -0.026) 10.366 6.307 ( 8.556 -5.851 -0.026) 10.366 6.590 ( -3.967 -2.081 0.087) 4.480 6.590 ( 3.967 -2.081 0.087) 4.480 6.623 ( -4.024 -2.974 -0.530) 5.031 6.623 ( 4.024 -2.974 -0.530) 5.031 6.841 ( -1.691 3.550 -0.062) 3.933 6.841 ( 1.691 3.550 -0.062) 3.933 6.917 ( -0.655 3.157 0.816) 3.326 6.917 ( 0.655 3.157 0.816) 3.326 7.045 ( -1.369 2.335 0.648) 2.784 7.045 ( 1.369 2.335 0.648) 2.784 7.109 ( -1.826 4.211 -1.540) 4.841 7.109 ( 1.826 4.211 -1.540) 4.841 7.309 ( -2.843 2.832 0.663) 4.067 7.309 ( 2.843 2.832 0.663) 4.067 7.366 ( -2.972 3.675 0.553) 4.759 7.366 ( 2.972 3.675 0.553) 4.759 7.506 ( -4.589 2.338 3.453) 6.201 7.506 ( 4.589 2.338 3.453) 6.201 7.661 ( -4.453 2.836 -0.369) 5.292 7.661 ( 4.453 2.836 -0.369) 5.292 7.735 ( -5.518 0.858 -1.249) 5.722 7.735 ( 5.518 0.858 -1.249) 5.722 7.962 ( -1.799 -1.995 -2.711) 3.817 7.962 ( 1.799 -1.995 -2.711) 3.817 8.074 ( -2.036 -3.304 -0.699) 3.944 8.074 ( 2.036 -3.304 -0.699) 3.944 8.102 ( -2.755 -4.186 -1.096) 5.130 8.102 ( 2.755 -4.186 -1.096) 5.130 8.664 ( -1.570 -2.981 -0.818) 3.467 8.664 ( 1.570 -2.981 -0.818) 3.467 9.033 ( -3.030 -8.482 1.893) 9.204 9.033 ( 3.030 -8.482 1.893) 9.204 9.415 ( -0.393 -5.408 1.322) 5.581 9.415 ( 0.393 -5.408 1.322) 5.581 9.548 ( -0.572 -7.938 -0.861) 8.005 9.548 ( 0.572 -7.938 -0.861) 8.005 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 0.000 11.586 -1.176) 11.645 2.306 ( 0.000 11.099 -2.606) 11.401 2.375 ( 0.000 6.158 1.755) 6.403 2.410 ( 0.000 5.335 0.688) 5.379 2.489 ( 0.000 6.284 3.864) 7.377 2.502 ( 0.000 7.960 2.490) 8.340 2.630 ( 0.000 5.496 -1.473) 5.690 2.635 ( 0.000 1.584 1.546) 2.214 2.725 ( 0.000 3.836 -2.388) 4.518 2.763 ( 0.000 11.936 -0.599) 11.951 2.836 ( 0.000 2.608 0.210) 2.616 2.885 ( 0.000 4.657 -4.058) 6.177 2.917 ( 0.000 5.673 0.695) 5.715 2.986 ( 0.000 -4.401 -4.775) 6.494 3.009 ( 0.000 2.115 2.341) 3.155 3.038 ( 0.000 1.784 3.043) 3.527 3.081 ( 0.000 1.698 -0.087) 1.700 3.176 ( 0.000 -12.643 -2.393) 12.868 3.296 ( 0.000 1.030 0.171) 1.044 3.303 ( 0.000 3.769 -1.298) 3.986 3.476 ( 0.000 1.367 4.854) 5.043 3.534 ( 0.000 -4.933 3.614) 6.115 3.648 ( 0.000 0.490 5.550) 5.572 3.799 ( 0.000 -8.527 -4.967) 9.868 3.885 ( 0.000 -0.227 -5.442) 5.447 3.891 ( 0.000 3.158 -1.863) 3.666 3.989 ( 0.000 -2.216 1.426) 2.635 4.027 ( 0.000 -0.900 3.259) 3.381 4.115 ( 0.000 -6.342 -0.124) 6.343 4.123 ( 0.000 -5.768 -6.924) 9.012 4.477 ( 0.000 -4.639 7.702) 8.991 4.538 ( 0.000 -3.088 -0.050) 3.089 4.685 ( 0.000 13.570 -1.337) 13.635 4.702 ( 0.000 7.470 1.284) 7.580 4.850 ( 0.000 21.154 3.089) 21.378 4.956 ( 0.000 13.983 -5.916) 15.183 5.140 ( 0.000 13.914 -2.691) 14.172 5.170 ( 0.000 18.425 0.072) 18.426 5.382 ( 0.000 11.799 2.358) 12.032 5.469 ( 0.000 11.046 0.728) 11.070 5.691 ( 0.000 -2.583 0.500) 2.631 5.731 ( 0.000 -0.204 -0.594) 0.628 5.784 ( 0.000 -2.801 0.096) 2.802 5.818 ( 0.000 -4.126 -1.528) 4.400 6.361 ( 0.000 5.839 1.020) 5.928 6.422 ( 0.000 6.185 -1.642) 6.400 6.439 ( 0.000 -0.388 1.531) 1.579 6.466 ( 0.000 -0.260 0.025) 0.261 6.601 ( 0.000 -4.136 1.080) 4.275 6.632 ( 0.000 1.163 -0.216) 1.182 6.634 ( 0.000 -1.405 1.333) 1.937 6.664 ( 0.000 -2.649 -0.250) 2.661 6.911 ( 0.000 2.387 0.313) 2.408 6.920 ( 0.000 3.748 0.495) 3.780 6.956 ( 0.000 2.261 3.281) 3.985 6.986 ( 0.000 1.555 1.615) 2.242 7.046 ( 0.000 2.865 -0.134) 2.868 7.089 ( 0.000 2.000 -2.073) 2.880 7.112 ( 0.000 4.711 -2.464) 5.316 7.121 ( 0.000 2.536 -3.639) 4.435 7.300 ( 0.000 0.549 0.353) 0.652 7.322 ( 0.000 -2.550 -0.015) 2.550 7.376 ( 0.000 0.744 1.512) 1.685 7.391 ( 0.000 0.942 -0.609) 1.122 7.487 ( 0.000 1.402 3.966) 4.206 7.583 ( 0.000 -1.222 0.540) 1.336 7.609 ( 0.000 2.487 2.902) 3.822 7.715 ( 0.000 0.264 -0.059) 0.270 7.735 ( 0.000 3.038 -2.073) 3.678 7.809 ( 0.000 0.431 -3.976) 3.999 7.930 ( 0.000 2.622 1.313) 2.933 7.951 ( 0.000 0.068 -0.243) 0.252 7.975 ( 0.000 -3.278 -1.437) 3.579 8.011 ( 0.000 -2.800 -1.753) 3.303 8.108 ( 0.000 -2.863 1.063) 3.054 8.129 ( 0.000 -1.621 -0.071) 1.623 8.519 ( 0.000 -2.799 -1.677) 3.263 8.595 ( 0.000 -1.727 -5.610) 5.870 8.868 ( 0.000 -12.136 3.286) 12.573 8.869 ( 0.000 -6.792 2.693) 7.306 9.327 ( 0.000 -2.765 0.736) 2.861 9.348 ( 0.000 -2.982 0.123) 2.985 9.402 ( 0.000 -5.633 0.904) 5.705 9.448 ( 0.000 -6.335 -0.837) 6.390 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( -3.158 12.341 -0.250) 12.741 2.263 ( -3.337 9.084 -1.993) 9.881 2.339 ( -1.409 6.468 1.395) 6.765 2.404 ( 0.278 5.394 0.612) 5.436 2.477 ( -1.870 8.234 0.833) 8.485 2.493 ( -0.297 5.754 0.704) 5.804 2.630 ( -0.333 1.645 -0.415) 1.729 2.644 ( -0.216 4.974 -1.140) 5.107 2.761 ( 2.744 5.883 -0.565) 6.516 2.784 ( 0.568 8.547 -1.620) 8.718 2.842 ( -2.682 1.681 0.525) 3.209 2.857 ( 1.113 8.439 -0.399) 8.521 2.918 ( 0.634 6.405 2.496) 6.904 2.961 ( 1.270 3.469 -1.445) 3.967 2.981 ( -1.317 0.550 1.926) 2.397 3.051 ( -0.240 0.277 0.183) 0.410 3.056 ( -1.999 -2.728 2.425) 4.161 3.178 ( -2.936 -9.449 0.127) 9.896 3.323 ( 3.484 6.363 0.134) 7.256 3.385 ( 7.776 -3.500 -0.650) 8.552 3.447 ( -1.212 1.023 1.363) 2.091 3.620 ( 2.984 -4.492 1.585) 5.621 3.673 ( 2.513 -0.791 -1.893) 3.244 3.784 ( -2.418 -5.094 -4.690) 7.334 3.867 ( -0.213 1.733 -0.371) 1.785 3.904 ( 0.134 1.260 -1.244) 1.775 3.991 ( 1.142 -3.020 -0.483) 3.264 4.064 ( 0.843 -4.177 -0.971) 4.371 4.098 ( 1.692 -5.454 -0.901) 5.781 4.163 ( 3.240 -5.552 -0.756) 6.473 4.409 ( -5.827 -4.611 5.751) 9.396 4.424 ( -7.298 -4.802 2.529) 9.095 4.746 ( 4.417 11.254 0.002) 12.090 4.764 ( 3.600 14.064 0.004) 14.517 4.854 ( -0.041 17.668 1.921) 17.772 4.932 ( -2.385 12.674 -3.978) 13.497 5.167 ( 2.375 15.426 -2.016) 15.737 5.192 ( 1.581 18.661 -0.776) 18.744 5.376 ( -0.228 11.928 1.509) 12.025 5.443 ( -2.321 11.903 0.271) 12.130 5.774 ( 7.520 -1.141 0.207) 7.609 5.807 ( 6.032 0.486 -1.059) 6.143 5.849 ( 6.386 -2.359 1.455) 6.961 5.898 ( 6.686 -4.163 -1.080) 7.950 6.269 ( -6.648 4.676 1.012) 8.191 6.316 ( -7.899 4.613 -0.937) 9.195 6.442 ( -5.437 -0.187 1.314) 5.597 6.480 ( -10.648 -0.925 0.689) 10.710 6.504 ( 1.647 -1.468 -0.368) 2.237 6.517 ( -3.458 -0.108 0.035) 3.460 6.597 ( -2.060 -4.110 0.835) 4.673 6.627 ( -3.011 -3.048 -0.170) 4.288 6.905 ( -0.479 3.693 0.721) 3.793 6.929 ( 0.600 1.860 -0.214) 1.966 6.965 ( -1.095 2.151 1.864) 3.050 6.981 ( -0.016 1.597 3.363) 3.723 7.049 ( 1.263 2.986 -0.914) 3.369 7.108 ( -0.605 2.652 -1.402) 3.060 7.118 ( 2.339 2.319 -1.212) 3.510 7.153 ( 2.736 3.346 -3.202) 5.379 7.320 ( 1.871 1.280 -0.321) 2.290 7.336 ( -0.243 -0.137 -0.946) 0.987 7.406 ( 2.484 2.290 2.065) 3.960 7.428 ( 3.917 -0.373 1.886) 4.363 7.466 ( -1.883 1.089 1.777) 2.809 7.572 ( 0.358 -0.134 -3.114) 3.137 7.659 ( 2.628 1.895 2.429) 4.049 7.708 ( -2.551 3.048 0.395) 3.994 7.751 ( 2.007 1.494 1.405) 2.870 7.826 ( -2.657 1.876 1.503) 3.583 7.897 ( 4.334 -1.490 -2.975) 5.464 7.923 ( -4.550 -2.807 -2.036) 5.720 7.994 ( 0.717 -2.048 -2.172) 3.071 7.995 ( -0.711 -2.531 -0.749) 2.733 8.070 ( -2.519 -3.114 0.038) 4.005 8.105 ( -2.174 -2.146 -1.244) 3.299 8.559 ( 3.311 -1.746 -0.675) 3.803 8.626 ( 1.743 -1.463 -3.914) 4.527 8.858 ( -0.664 -7.473 2.877) 8.035 8.866 ( -0.308 -10.950 2.818) 11.311 9.331 ( 0.328 -2.608 0.753) 2.734 9.347 ( -0.166 -2.773 0.409) 2.808 9.405 ( 0.348 -5.498 0.312) 5.518 9.439 ( -0.795 -5.887 -0.848) 6.001 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -0.890 10.432 0.397) 10.478 2.204 ( 0.890 10.432 0.397) 10.478 2.366 ( -3.264 5.857 -2.101) 7.027 2.366 ( 3.264 5.857 -2.101) 7.027 2.474 ( -1.671 7.012 0.834) 7.256 2.474 ( 1.671 7.012 0.834) 7.256 2.630 ( -0.595 3.082 -0.008) 3.138 2.630 ( 0.595 3.082 -0.008) 3.138 2.770 ( -1.011 6.366 -1.661) 6.656 2.770 ( 1.011 6.366 -1.661) 6.656 2.873 ( -2.223 7.606 0.370) 7.933 2.873 ( 2.223 7.606 0.370) 7.933 2.937 ( -1.950 5.450 1.672) 6.025 2.937 ( 1.950 5.450 1.672) 6.025 3.004 ( -2.257 -0.243 3.796) 4.422 3.004 ( 2.257 -0.243 3.796) 4.422 3.096 ( -3.778 -4.102 0.257) 5.582 3.096 ( 3.778 -4.102 0.257) 5.582 3.398 ( -3.152 2.914 2.515) 4.975 3.398 ( 3.152 2.914 2.515) 4.975 3.570 ( -7.546 -4.902 -3.756) 9.751 3.570 ( 7.546 -4.902 -3.756) 9.751 3.727 ( -2.209 -2.360 -5.890) 6.719 3.727 ( 2.209 -2.360 -5.890) 6.719 3.888 ( -1.439 0.606 1.910) 2.467 3.888 ( 1.439 0.606 1.910) 2.467 4.028 ( -2.037 -3.366 -3.341) 5.162 4.028 ( 2.037 -3.366 -3.341) 5.162 4.214 ( -4.578 -5.359 1.142) 7.140 4.214 ( 4.578 -5.359 1.142) 7.140 4.300 ( -2.853 -6.214 5.074) 8.514 4.300 ( 2.853 -6.214 5.074) 8.514 4.816 ( -1.044 16.353 0.417) 16.392 4.816 ( 1.044 16.353 0.417) 16.392 4.864 ( -3.130 11.459 -0.893) 11.913 4.864 ( 3.130 11.459 -0.893) 11.913 5.208 ( -0.654 17.740 -1.547) 17.819 5.208 ( 0.654 17.740 -1.547) 17.819 5.391 ( -1.896 12.250 0.310) 12.400 5.391 ( 1.896 12.250 0.310) 12.400 5.929 ( -3.519 1.272 0.964) 3.864 5.929 ( 3.519 1.272 0.964) 3.864 5.967 ( -5.948 0.172 -0.632) 5.984 5.967 ( 5.948 0.172 -0.632) 5.984 6.206 ( -1.421 -1.602 0.508) 2.201 6.206 ( 1.421 -1.602 0.508) 2.201 6.266 ( -1.238 0.388 -0.149) 1.306 6.266 ( 1.238 0.388 -0.149) 1.306 6.544 ( -2.737 -2.506 0.481) 3.742 6.544 ( 2.737 -2.506 0.481) 3.742 6.560 ( -2.779 -2.398 0.146) 3.674 6.560 ( 2.779 -2.398 0.146) 3.674 6.913 ( -1.193 3.360 0.324) 3.580 6.913 ( 1.193 3.360 0.324) 3.580 6.964 ( -0.735 1.640 1.650) 2.440 6.964 ( 0.735 1.640 1.650) 2.440 7.086 ( -1.497 2.121 0.362) 2.621 7.086 ( 1.497 2.121 0.362) 2.621 7.172 ( -1.784 1.896 -2.270) 3.454 7.172 ( 1.784 1.896 -2.270) 3.454 7.355 ( -1.879 2.629 -0.589) 3.284 7.355 ( 1.879 2.629 -0.589) 3.284 7.414 ( -2.554 1.403 0.068) 2.914 7.414 ( 2.554 1.403 0.068) 2.914 7.542 ( -6.063 1.412 3.617) 7.200 7.542 ( 6.063 1.412 3.617) 7.200 7.694 ( -6.892 0.402 -3.030) 7.539 7.694 ( 6.892 0.402 -3.030) 7.539 7.756 ( -3.136 1.653 1.289) 3.772 7.756 ( 3.136 1.653 1.289) 3.772 7.916 ( -3.109 -2.453 0.059) 3.961 7.916 ( 3.109 -2.453 0.059) 3.961 8.011 ( -2.411 -2.987 -1.599) 4.158 8.011 ( 2.411 -2.987 -1.599) 4.158 8.045 ( -2.824 -2.330 -2.045) 4.194 8.045 ( 2.824 -2.330 -2.045) 4.194 8.625 ( -2.070 -1.125 -1.190) 2.639 8.625 ( 2.070 -1.125 -1.190) 2.639 8.856 ( -0.448 -9.040 2.540) 9.400 8.856 ( 0.448 -9.040 2.540) 9.400 9.340 ( -0.450 -2.561 0.728) 2.700 9.340 ( 0.450 -2.561 0.728) 2.700 9.419 ( -0.938 -5.350 -0.561) 5.461 9.419 ( 0.938 -5.350 -0.561) 5.461 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( 0.000 4.702 -0.184) 4.705 2.459 ( 0.000 3.374 0.203) 3.381 2.464 ( 0.000 3.315 1.199) 3.525 2.484 ( 0.000 1.884 1.151) 2.207 2.589 ( 0.000 4.996 1.436) 5.199 2.604 ( 0.000 5.434 1.797) 5.724 2.649 ( 0.000 0.363 0.563) 0.670 2.688 ( 0.000 -0.662 -1.549) 1.685 2.707 ( 0.000 -2.565 -0.438) 2.602 2.766 ( 0.000 -5.889 -2.603) 6.439 2.916 ( 0.000 -0.231 -0.360) 0.428 2.943 ( 0.000 -7.357 -1.598) 7.528 2.982 ( 0.000 5.281 0.332) 5.292 2.992 ( 0.000 3.794 -0.258) 3.803 3.024 ( 0.000 -0.220 1.607) 1.622 3.036 ( 0.000 1.010 0.384) 1.080 3.091 ( 0.000 7.310 1.088) 7.390 3.140 ( 0.000 2.373 -4.260) 4.877 3.278 ( 0.000 -2.609 3.053) 4.016 3.323 ( 0.000 -5.633 3.769) 6.777 3.532 ( 0.000 8.575 -3.387) 9.220 3.540 ( 0.000 5.090 -0.826) 5.156 3.656 ( 0.000 -5.860 -4.910) 7.645 3.665 ( 0.000 0.555 -2.349) 2.414 3.789 ( 0.000 -6.541 -2.077) 6.863 3.820 ( 0.000 -6.764 1.559) 6.941 4.014 ( 0.000 -1.745 -0.864) 1.948 4.026 ( 0.000 -2.643 -0.419) 2.676 4.093 ( 0.000 8.593 3.296) 9.203 4.149 ( 0.000 6.025 -0.236) 6.029 4.352 ( 0.000 -5.856 7.832) 9.779 4.411 ( 0.000 -8.433 2.307) 8.743 4.800 ( 0.000 2.834 0.546) 2.886 4.811 ( 0.000 2.022 -0.521) 2.088 5.133 ( 0.000 5.964 -5.181) 7.900 5.136 ( 0.000 4.675 -5.949) 7.566 5.394 ( 0.000 10.871 1.625) 10.991 5.437 ( 0.000 9.002 2.144) 9.254 5.496 ( 0.000 0.372 0.853) 0.931 5.540 ( 0.000 -1.945 1.144) 2.257 5.691 ( 0.000 1.422 1.977) 2.435 5.726 ( 0.000 -1.290 0.623) 1.433 5.792 ( 0.000 1.954 -1.709) 2.596 5.801 ( 0.000 1.026 -2.175) 2.405 6.438 ( 0.000 0.579 1.345) 1.464 6.448 ( 0.000 2.396 0.629) 2.478 6.455 ( 0.000 -0.906 -0.148) 0.918 6.478 ( 0.000 -0.968 0.227) 0.994 6.596 ( 0.000 3.474 0.280) 3.485 6.628 ( 0.000 -0.193 -0.417) 0.460 6.640 ( 0.000 1.238 2.192) 2.517 6.662 ( 0.000 -0.134 0.893) 0.903 6.948 ( 0.000 1.503 0.135) 1.509 6.961 ( 0.000 0.511 -0.280) 0.583 6.991 ( 0.000 1.217 3.582) 3.783 7.002 ( 0.000 0.116 2.729) 2.731 7.087 ( 0.000 1.518 -0.040) 1.518 7.105 ( 0.000 -0.228 -1.073) 1.097 7.171 ( 0.000 2.488 -4.310) 4.977 7.194 ( 0.000 1.773 -4.695) 5.018 7.291 ( 0.000 0.967 0.319) 1.018 7.330 ( 0.000 2.247 -1.467) 2.684 7.352 ( 0.000 -2.864 0.473) 2.903 7.378 ( 0.000 -1.924 -1.381) 2.368 7.518 ( 0.000 1.640 5.032) 5.292 7.550 ( 0.000 -1.678 4.106) 4.435 7.660 ( 0.000 2.480 1.562) 2.931 7.701 ( 0.000 -1.549 0.681) 1.692 7.792 ( 0.000 2.569 -4.358) 5.059 7.822 ( 0.000 0.013 -5.086) 5.086 7.924 ( 0.000 -1.058 -0.715) 1.277 7.943 ( 0.000 -1.916 -0.832) 2.088 7.986 ( 0.000 1.328 0.784) 1.542 7.999 ( 0.000 3.233 0.830) 3.338 8.048 ( 0.000 -2.501 -0.264) 2.515 8.084 ( 0.000 -3.137 -1.596) 3.520 8.501 ( 0.000 1.365 1.309) 1.891 8.559 ( 0.000 -2.895 -1.690) 3.353 8.695 ( 0.000 -3.410 2.060) 3.983 8.738 ( 0.000 -5.769 -0.193) 5.772 9.300 ( 0.000 -0.213 0.348) 0.408 9.312 ( 0.000 -1.037 -0.233) 1.063 9.331 ( 0.000 -1.456 0.977) 1.753 9.353 ( 0.000 -3.262 -0.047) 3.262 ======================= Grid point 96 (41/63) ======================= q-point: ( 0.25 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( -3.463 4.184 0.917) 5.508 2.415 ( -2.520 4.163 0.264) 4.874 2.425 ( -2.197 3.436 0.854) 4.167 2.467 ( -1.454 0.720 -0.258) 1.643 2.597 ( 0.250 6.925 1.275) 7.046 2.621 ( -0.061 5.955 -1.208) 6.076 2.660 ( 1.275 2.562 1.067) 3.054 2.714 ( 1.354 1.005 0.698) 1.825 2.738 ( 0.848 -4.801 0.119) 4.877 2.760 ( 1.604 -6.030 -0.656) 6.274 2.842 ( -3.742 -1.273 1.710) 4.307 2.933 ( -2.994 -7.809 -1.018) 8.425 2.983 ( 0.512 2.658 0.708) 2.798 2.994 ( -0.056 1.692 0.482) 1.761 3.016 ( -1.329 -0.400 2.010) 2.443 3.018 ( 0.088 -0.298 0.990) 1.038 3.122 ( 3.969 10.050 -0.675) 10.827 3.202 ( 1.641 10.276 -1.383) 10.497 3.295 ( 4.648 -6.237 -0.729) 7.813 3.390 ( 2.819 -5.401 -1.142) 6.198 3.526 ( -0.286 7.649 -2.605) 8.085 3.569 ( 0.622 3.186 -3.718) 4.935 3.642 ( -0.220 -3.882 -5.582) 6.803 3.675 ( 0.081 -4.173 -6.237) 7.505 3.849 ( 4.411 -3.416 1.910) 5.897 3.859 ( 4.860 -4.005 2.581) 6.806 4.024 ( 1.102 -0.350 0.417) 1.229 4.044 ( 0.551 -0.257 0.038) 0.609 4.075 ( -0.787 4.756 3.215) 5.795 4.109 ( -3.284 5.665 0.856) 6.604 4.264 ( -6.277 -8.580 6.777) 12.608 4.289 ( -8.697 -8.351 3.380) 12.522 4.883 ( 6.104 4.030 0.281) 7.320 4.905 ( 6.055 2.123 -0.659) 6.450 5.096 ( -3.041 5.338 -3.628) 7.135 5.102 ( -3.160 4.506 -3.981) 6.792 5.425 ( 2.591 9.692 0.691) 10.056 5.468 ( 1.800 9.089 0.575) 9.284 5.505 ( 1.026 1.717 0.934) 2.207 5.558 ( 0.378 0.237 0.361) 0.574 5.790 ( 8.620 1.892 1.036) 8.886 5.823 ( 8.207 -1.024 0.309) 8.277 5.838 ( 5.488 1.646 -0.915) 5.802 5.859 ( 5.602 -0.543 -0.980) 5.713 6.357 ( -7.541 3.972 0.743) 8.555 6.393 ( -7.023 2.672 -0.453) 7.528 6.424 ( -7.280 -2.758 0.076) 7.785 6.430 ( -5.746 -1.871 -0.082) 6.043 6.522 ( -2.657 1.493 0.755) 3.140 6.533 ( -5.093 1.352 0.405) 5.284 6.561 ( -4.335 0.146 1.817) 4.702 6.588 ( -3.853 -1.560 0.602) 4.200 6.954 ( -0.006 1.183 0.690) 1.370 6.955 ( 0.526 0.836 0.496) 1.105 6.993 ( -0.869 0.828 2.727) 2.979 6.999 ( -0.269 0.280 3.769) 3.789 7.099 ( 1.245 2.147 -0.559) 2.544 7.128 ( 1.913 -0.662 -1.158) 2.332 7.163 ( -1.009 2.642 -3.202) 4.272 7.197 ( 0.055 -0.015 -4.057) 4.057 7.342 ( 3.651 1.617 -0.480) 4.021 7.354 ( 1.883 1.437 -0.972) 2.560 7.414 ( 6.106 -0.289 0.512) 6.134 7.426 ( 3.735 -0.696 -0.424) 3.823 7.493 ( -2.374 1.945 2.262) 3.813 7.542 ( -0.190 -2.634 -0.587) 2.705 7.704 ( 3.396 2.839 2.030) 4.870 7.746 ( 2.808 -0.405 3.005) 4.133 7.781 ( -1.582 2.557 -1.978) 3.599 7.848 ( -3.834 -3.284 -1.739) 5.339 7.872 ( -5.088 1.910 1.062) 5.537 7.897 ( -0.350 0.409 -3.242) 3.286 7.951 ( -0.876 -1.702 0.127) 1.919 7.960 ( -0.440 -2.175 0.491) 2.272 8.027 ( -1.620 -0.096 -2.064) 2.626 8.058 ( -2.202 -2.506 -2.230) 4.013 8.557 ( 4.050 1.759 1.193) 4.573 8.606 ( 2.993 -1.326 -1.386) 3.555 8.696 ( -0.019 -4.456 2.127) 4.938 8.728 ( -0.952 -5.496 0.357) 5.589 9.305 ( 0.414 -0.134 0.368) 0.570 9.316 ( 0.230 -0.540 -0.029) 0.588 9.331 ( 0.143 -1.952 0.579) 2.041 9.350 ( -0.275 -3.106 -0.159) 3.122 ======================= Grid point 97 (42/63) ======================= q-point: (-0.50 0.46 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( -0.970 5.916 0.504) 6.016 2.366 ( 0.970 5.916 0.504) 6.016 2.424 ( -1.778 0.018 0.012) 1.778 2.424 ( 1.778 0.018 0.012) 1.778 2.608 ( -0.708 6.926 0.072) 6.963 2.608 ( 0.708 6.926 0.072) 6.963 2.698 ( -1.632 2.928 0.655) 3.415 2.698 ( 1.632 2.928 0.655) 3.415 2.763 ( -1.826 -3.503 1.866) 4.369 2.763 ( 1.826 -3.503 1.866) 4.369 2.853 ( -3.735 -6.516 1.283) 7.619 2.853 ( 3.735 -6.516 1.283) 7.619 2.994 ( -0.521 1.333 1.098) 1.804 2.994 ( 0.521 1.333 1.098) 1.804 3.011 ( -0.725 -0.740 0.706) 1.254 3.011 ( 0.725 -0.740 0.706) 1.254 3.196 ( -2.219 11.941 -1.493) 12.237 3.196 ( 2.219 11.941 -1.493) 12.237 3.397 ( -2.904 -7.453 -1.946) 8.232 3.397 ( 2.904 -7.453 -1.946) 8.232 3.539 ( -2.017 5.355 -5.610) 8.014 3.539 ( 2.017 5.355 -5.610) 8.014 3.658 ( -1.379 -5.110 -7.941) 9.543 3.658 ( 1.379 -5.110 -7.941) 9.543 3.960 ( -3.076 5.455 5.640) 8.428 3.960 ( 3.076 5.455 5.640) 8.428 3.996 ( -3.410 0.540 2.454) 4.236 3.996 ( 3.410 0.540 2.454) 4.236 4.103 ( -3.473 -4.461 0.926) 5.729 4.103 ( 3.473 -4.461 0.926) 5.729 4.153 ( -2.248 -7.838 4.143) 9.146 4.153 ( 2.248 -7.838 4.143) 9.146 5.006 ( -4.409 4.656 -1.195) 6.522 5.006 ( 4.409 4.656 -1.195) 6.522 5.020 ( -3.741 3.560 -1.413) 5.354 5.020 ( 3.741 3.560 -1.413) 5.354 5.476 ( -1.447 8.814 0.034) 8.932 5.476 ( 1.447 8.814 0.034) 8.932 5.535 ( -1.803 2.440 -0.350) 3.054 5.535 ( 1.803 2.440 -0.350) 3.054 5.958 ( -1.002 1.588 0.762) 2.027 5.958 ( 1.002 1.588 0.762) 2.027 5.976 ( -1.037 -0.108 0.031) 1.043 5.976 ( 1.037 -0.108 0.031) 1.043 6.224 ( -1.188 2.586 -0.263) 2.858 6.224 ( 1.188 2.586 -0.263) 2.858 6.265 ( -1.415 -1.093 -0.619) 1.892 6.265 ( 1.415 -1.093 -0.619) 1.892 6.515 ( -0.936 -0.235 1.206) 1.544 6.515 ( 0.936 -0.235 1.206) 1.544 6.527 ( -1.750 -1.227 0.797) 2.281 6.527 ( 1.750 -1.227 0.797) 2.281 6.964 ( -0.462 1.738 1.660) 2.448 6.964 ( 0.462 1.738 1.660) 2.448 6.980 ( -0.645 0.021 2.271) 2.361 6.980 ( 0.645 0.021 2.271) 2.361 7.132 ( -1.629 2.575 -1.293) 3.310 7.132 ( 1.629 2.575 -1.293) 3.310 7.175 ( -1.975 -1.386 -2.237) 3.290 7.175 ( 1.975 -1.386 -2.237) 3.290 7.413 ( -2.823 2.401 -1.105) 3.867 7.413 ( 2.823 2.401 -1.105) 3.867 7.430 ( -2.831 0.269 -0.475) 2.883 7.430 ( 2.831 0.269 -0.475) 2.883 7.580 ( -7.972 3.349 1.622) 8.797 7.580 ( 7.972 3.349 1.622) 8.797 7.663 ( -8.614 -3.759 -1.882) 9.586 7.663 ( 8.614 -3.759 -1.882) 9.586 7.802 ( -3.015 2.899 1.934) 4.608 7.802 ( 3.015 2.899 1.934) 4.608 7.861 ( -4.022 -3.133 1.649) 5.358 7.861 ( 4.022 -3.133 1.649) 5.358 7.979 ( -2.598 -0.023 -2.272) 3.451 7.979 ( 2.598 -0.023 -2.272) 3.451 8.002 ( -2.834 -1.979 -2.549) 4.294 8.002 ( 2.834 -1.979 -2.549) 4.294 8.627 ( -1.721 1.747 -0.133) 2.456 8.627 ( 1.721 1.747 -0.133) 2.456 8.704 ( -1.054 -6.134 1.536) 6.411 8.704 ( 1.054 -6.134 1.536) 6.411 9.314 ( -0.381 -0.029 0.403) 0.555 9.314 ( 0.381 -0.029 0.403) 0.555 9.340 ( -0.592 -2.717 -0.163) 2.786 9.340 ( 0.592 -2.717 -0.163) 2.786 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( 0.000 0.000 -21.249) 21.249 0.841 ( 0.000 0.000 21.249) 21.249 1.090 ( 0.000 0.000 -28.294) 28.294 1.090 ( 0.000 0.000 28.294) 28.294 1.787 ( 0.000 0.000 -28.935) 28.935 1.787 ( 0.000 0.000 28.935) 28.935 2.029 ( 0.000 0.000 -5.273) 5.273 2.029 ( 0.000 0.000 5.273) 5.273 2.054 ( 0.000 0.000 -8.027) 8.027 2.054 ( 0.000 0.000 8.027) 8.027 2.121 ( 0.000 0.000 -15.071) 15.071 2.121 ( 0.000 0.000 15.071) 15.071 2.205 ( 0.000 0.000 -16.528) 16.528 2.205 ( 0.000 0.000 16.528) 16.528 2.442 ( 0.000 0.000 -6.739) 6.739 2.442 ( 0.000 0.000 6.739) 6.739 2.541 ( 0.000 0.000 -3.019) 3.019 2.541 ( 0.000 0.000 3.019) 3.019 2.837 ( 0.000 0.000 -2.309) 2.309 2.837 ( 0.000 0.000 2.309) 2.309 2.967 ( 0.000 0.000 -8.538) 8.538 2.967 ( 0.000 0.000 8.538) 8.538 3.031 ( 0.000 0.000 -0.051) 0.051 3.031 ( 0.000 0.000 0.051) 0.051 3.310 ( 0.000 0.000 -11.880) 11.880 3.310 ( 0.000 0.000 11.880) 11.880 3.673 ( 0.000 0.000 -0.245) 0.245 3.673 ( 0.000 0.000 0.245) 0.245 3.887 ( 0.000 0.000 -4.646) 4.646 3.887 ( 0.000 0.000 4.646) 4.646 4.192 ( 0.000 0.000 -10.711) 10.711 4.192 ( 0.000 0.000 10.711) 10.711 4.507 ( 0.000 0.000 -3.647) 3.647 4.507 ( 0.000 0.000 3.647) 3.647 4.597 ( 0.000 0.000 -1.543) 1.543 4.597 ( 0.000 0.000 1.543) 1.543 4.925 ( 0.000 0.000 -11.934) 11.934 4.925 ( 0.000 0.000 11.934) 11.934 4.975 ( 0.000 0.000 -1.780) 1.780 4.975 ( 0.000 0.000 1.780) 1.780 5.942 ( 0.000 0.000 -0.700) 0.700 5.942 ( 0.000 0.000 0.700) 0.700 6.197 ( 0.000 0.000 -1.127) 1.127 6.197 ( 0.000 0.000 1.127) 1.127 6.199 ( 0.000 0.000 -2.002) 2.002 6.199 ( 0.000 0.000 2.002) 2.002 6.294 ( 0.000 0.000 -0.230) 0.230 6.294 ( 0.000 0.000 0.230) 0.230 6.482 ( 0.000 0.000 -2.206) 2.206 6.482 ( 0.000 0.000 2.206) 2.206 6.487 ( 0.000 0.000 -0.338) 0.338 6.487 ( 0.000 0.000 0.338) 0.338 6.511 ( 0.000 0.000 -1.323) 1.323 6.511 ( 0.000 0.000 1.323) 1.323 6.675 ( 0.000 0.000 -0.637) 0.637 6.675 ( 0.000 0.000 0.637) 0.637 6.698 ( 0.000 0.000 -6.063) 6.063 6.698 ( 0.000 0.000 6.063) 6.063 6.774 ( 0.000 0.000 -0.932) 0.932 6.774 ( 0.000 0.000 0.932) 0.932 6.986 ( 0.000 0.000 -0.795) 0.795 6.986 ( 0.000 0.000 0.795) 0.795 7.174 ( 0.000 0.000 -0.660) 0.660 7.174 ( 0.000 0.000 0.660) 0.660 7.238 ( 0.000 0.000 -0.243) 0.243 7.238 ( 0.000 0.000 0.243) 0.243 7.433 ( 0.000 0.000 -8.309) 8.309 7.433 ( 0.000 0.000 8.309) 8.309 7.766 ( 0.000 0.000 -1.222) 1.222 7.766 ( 0.000 0.000 1.222) 1.222 7.820 ( 0.000 0.000 -1.022) 1.022 7.820 ( 0.000 0.000 1.022) 1.022 8.385 ( 0.000 0.000 -1.379) 1.379 8.385 ( 0.000 0.000 1.379) 1.379 8.751 ( 0.000 0.000 -2.774) 2.774 8.751 ( 0.000 0.000 2.774) 2.774 8.895 ( 0.000 0.000 -6.490) 6.490 8.895 ( 0.000 0.000 6.490) 6.490 9.262 ( 0.000 0.000 -1.601) 1.601 9.262 ( 0.000 0.000 1.601) 1.601 9.939 ( 0.000 0.000 -6.892) 6.892 9.939 ( 0.000 0.000 6.892) 6.892 10.509 ( 0.000 0.000 -6.695) 6.695 10.509 ( 0.000 0.000 6.695) 6.695 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 16.496 0.000 -16.484) 23.321 1.032 ( 16.496 0.000 16.484) 23.321 1.227 ( 11.763 0.000 -23.766) 26.517 1.227 ( 11.763 0.000 23.766) 26.517 1.802 ( -8.498 0.000 -11.136) 14.008 1.802 ( -8.498 0.000 11.136) 14.008 1.890 ( -13.168 0.000 -10.607) 16.908 1.890 ( -13.168 0.000 10.607) 16.908 1.955 ( 1.029 0.000 -30.844) 30.861 1.955 ( 1.029 0.000 30.844) 30.861 2.222 ( 12.391 0.000 -11.086) 16.626 2.222 ( 12.391 0.000 11.086) 16.626 2.335 ( 8.652 0.000 -8.099) 11.852 2.335 ( 8.652 0.000 8.099) 11.852 2.423 ( -0.469 0.000 -4.697) 4.720 2.423 ( -0.469 0.000 4.697) 4.720 2.636 ( 5.243 0.000 -2.416) 5.773 2.636 ( 5.243 0.000 2.416) 5.773 2.848 ( 1.317 0.000 -1.493) 1.991 2.848 ( 1.317 0.000 1.493) 1.991 3.007 ( -2.102 0.000 -0.306) 2.124 3.007 ( -2.102 0.000 0.306) 2.124 3.010 ( 1.061 0.000 -5.092) 5.201 3.010 ( 1.061 0.000 5.092) 5.201 3.172 ( -14.597 0.000 -4.994) 15.428 3.172 ( -14.597 0.000 4.994) 15.428 3.384 ( -13.050 0.000 -10.457) 16.723 3.384 ( -13.050 0.000 10.457) 16.723 3.982 ( 3.243 0.000 -5.077) 6.025 3.982 ( 3.243 0.000 5.077) 6.025 4.167 ( -4.039 0.000 -5.920) 7.166 4.167 ( -4.039 0.000 5.920) 7.166 4.499 ( 1.495 0.000 -7.225) 7.378 4.499 ( 1.495 0.000 7.225) 7.378 4.638 ( 0.542 0.000 -4.260) 4.294 4.638 ( 0.542 0.000 4.260) 4.294 4.903 ( 2.172 0.000 -13.509) 13.682 4.903 ( 2.172 0.000 13.509) 13.682 5.049 ( 2.378 0.000 -10.026) 10.304 5.049 ( 2.378 0.000 10.026) 10.304 5.960 ( 1.458 0.000 -0.611) 1.581 5.960 ( 1.458 0.000 0.611) 1.581 6.157 ( -2.716 0.000 -0.757) 2.820 6.157 ( -2.716 0.000 0.757) 2.820 6.168 ( -0.315 0.000 -1.585) 1.616 6.168 ( -0.315 0.000 1.585) 1.616 6.322 ( 1.755 0.000 -0.404) 1.801 6.322 ( 1.755 0.000 0.404) 1.801 6.478 ( -0.727 0.000 -0.285) 0.781 6.478 ( -0.727 0.000 0.285) 0.781 6.520 ( 0.621 0.000 -0.749) 0.973 6.520 ( 0.621 0.000 0.749) 0.973 6.546 ( 1.363 0.000 -3.676) 3.920 6.546 ( 1.363 0.000 3.676) 3.920 6.669 ( -0.401 0.000 -0.508) 0.647 6.669 ( -0.401 0.000 0.508) 0.647 6.706 ( 2.231 0.000 -4.789) 5.283 6.706 ( 2.231 0.000 4.789) 5.283 6.867 ( 4.275 0.000 -1.980) 4.711 6.867 ( 4.275 0.000 1.980) 4.711 6.966 ( 1.658 0.000 -0.468) 1.723 6.966 ( 1.658 0.000 0.468) 1.723 7.179 ( 0.386 0.000 -0.504) 0.635 7.179 ( 0.386 0.000 0.504) 0.635 7.235 ( -0.300 0.000 -0.210) 0.366 7.235 ( -0.300 0.000 0.210) 0.366 7.424 ( -1.396 0.000 -7.350) 7.481 7.424 ( -1.396 0.000 7.350) 7.481 7.731 ( -2.088 0.000 -1.746) 2.722 7.731 ( -2.088 0.000 1.746) 2.722 7.842 ( 0.793 0.000 -2.077) 2.223 7.842 ( 0.793 0.000 2.077) 2.223 8.385 ( 0.537 0.000 -1.235) 1.347 8.385 ( 0.537 0.000 1.235) 1.347 8.602 ( -8.023 0.000 -0.975) 8.082 8.602 ( -8.023 0.000 0.975) 8.082 9.034 ( 7.256 0.000 -4.178) 8.373 9.034 ( 7.256 0.000 4.178) 8.373 9.243 ( -1.807 0.000 -1.629) 2.433 9.243 ( -1.807 0.000 1.629) 2.433 9.985 ( 4.407 0.000 -6.631) 7.961 9.985 ( 4.407 0.000 6.631) 7.961 10.356 ( -11.329 0.000 -0.310) 11.333 10.356 ( -11.329 0.000 0.310) 11.333 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 -0.000) 0.000 1.477 ( 0.000 0.000 -0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.510 ( -0.000 0.000 0.000) 0.000 1.510 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 1.626 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 -0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 -0.000) 0.000 2.480 ( -0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.819 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 -0.000) 0.000 2.881 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.104 ( -0.000 0.000 -0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 4.044 ( 0.000 0.000 -0.000) 0.000 4.044 ( -0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.519 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.643 ( 0.000 0.000 0.000) 0.000 4.948 ( -0.000 0.000 -0.000) 0.000 4.948 ( 0.000 0.000 0.000) 0.000 5.065 ( -0.000 0.000 0.000) 0.000 5.065 ( 0.000 0.000 0.000) 0.000 5.983 ( 0.000 0.000 -0.000) 0.000 5.983 ( 0.000 0.000 0.000) 0.000 6.120 ( 0.000 0.000 0.000) 0.000 6.120 ( 0.000 0.000 0.000) 0.000 6.178 ( 0.000 0.000 0.000) 0.000 6.178 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.344 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.467 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.528 ( 0.000 0.000 0.000) 0.000 6.542 ( 0.000 0.000 -0.000) 0.000 6.542 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 6.664 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 6.788 ( 0.000 0.000 0.000) 0.000 6.809 ( -0.000 0.000 0.000) 0.000 6.809 ( -0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.185 ( 0.000 0.000 0.000) 0.000 7.230 ( 0.000 0.000 0.000) 0.000 7.230 ( 0.000 0.000 0.000) 0.000 7.380 ( 0.000 0.000 0.000) 0.000 7.380 ( 0.000 0.000 0.000) 0.000 7.706 ( 0.000 0.000 0.000) 0.000 7.706 ( 0.000 0.000 0.000) 0.000 7.846 ( 0.000 0.000 0.000) 0.000 7.846 ( 0.000 0.000 0.000) 0.000 8.412 ( 0.000 0.000 0.000) 0.000 8.412 ( 0.000 0.000 0.000) 0.000 8.491 ( 0.000 0.000 0.000) 0.000 8.491 ( 0.000 0.000 0.000) 0.000 9.136 ( 0.000 0.000 0.000) 0.000 9.136 ( 0.000 0.000 0.000) 0.000 9.200 ( 0.000 0.000 -0.000) 0.000 9.200 ( 0.000 0.000 0.000) 0.000 10.124 ( -0.000 0.000 -0.000) 0.000 10.124 ( 0.000 0.000 -0.000) 0.000 10.134 ( -0.000 0.000 0.000) 0.000 10.134 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 0.000 13.761 -16.493) 21.480 0.987 ( 0.000 13.761 16.493) 21.480 1.168 ( 0.000 8.653 -25.561) 26.986 1.168 ( 0.000 8.653 25.561) 26.986 1.927 ( 0.000 4.590 -9.004) 10.106 1.927 ( 0.000 4.590 9.004) 10.106 2.049 ( 0.000 5.768 -6.290) 8.534 2.049 ( 0.000 5.768 6.290) 8.534 2.071 ( 0.000 3.357 -2.219) 4.024 2.071 ( 0.000 3.357 2.219) 4.024 2.224 ( 0.000 15.432 -24.665) 29.095 2.224 ( 0.000 15.432 24.665) 29.095 2.338 ( 0.000 12.617 -8.166) 15.029 2.338 ( 0.000 12.617 8.166) 15.029 2.532 ( 0.000 7.315 -5.070) 8.900 2.532 ( 0.000 7.315 5.070) 8.900 2.678 ( 0.000 10.675 -1.333) 10.758 2.678 ( 0.000 10.675 1.333) 10.758 2.931 ( 0.000 9.752 -1.233) 9.829 2.931 ( 0.000 9.752 1.233) 9.829 3.048 ( 0.000 8.208 -5.510) 9.885 3.048 ( 0.000 8.208 5.510) 9.885 3.082 ( 0.000 5.789 -1.206) 5.913 3.082 ( 0.000 5.789 1.206) 5.913 3.320 ( 0.000 1.910 -12.170) 12.319 3.320 ( 0.000 1.910 12.170) 12.319 3.710 ( 0.000 3.792 -0.069) 3.792 3.710 ( 0.000 3.792 0.069) 3.792 3.827 ( 0.000 -4.694 -5.555) 7.273 3.827 ( 0.000 -4.694 5.555) 7.273 4.201 ( 0.000 0.983 -11.055) 11.099 4.201 ( 0.000 0.983 11.055) 11.099 4.482 ( 0.000 -2.363 -4.011) 4.655 4.482 ( 0.000 -2.363 4.011) 4.655 4.534 ( 0.000 -5.030 -3.232) 5.979 4.534 ( 0.000 -5.030 3.232) 5.979 4.885 ( 0.000 -4.801 -11.602) 12.556 4.885 ( 0.000 -4.801 11.602) 12.556 4.922 ( 0.000 -3.766 -1.463) 4.040 4.922 ( 0.000 -3.766 1.463) 4.040 6.029 ( 0.000 6.230 -1.273) 6.359 6.029 ( 0.000 6.230 1.273) 6.359 6.150 ( 0.000 -1.477 -1.972) 2.464 6.150 ( 0.000 -1.477 1.972) 2.464 6.219 ( 0.000 0.511 -0.338) 0.613 6.219 ( 0.000 0.511 0.338) 0.613 6.349 ( 0.000 2.748 -0.312) 2.766 6.349 ( 0.000 2.748 0.312) 2.766 6.504 ( 0.000 2.362 -1.306) 2.699 6.504 ( 0.000 2.362 1.306) 2.699 6.535 ( 0.000 5.946 -0.795) 5.999 6.535 ( 0.000 5.946 0.795) 5.999 6.587 ( 0.000 5.592 -0.313) 5.601 6.587 ( 0.000 5.592 0.313) 5.601 6.706 ( 0.000 3.370 -0.529) 3.411 6.706 ( 0.000 3.370 0.529) 3.411 6.761 ( 0.000 -0.792 -1.203) 1.440 6.761 ( 0.000 -0.792 1.203) 1.440 6.789 ( 0.000 6.062 -4.322) 7.445 6.789 ( 0.000 6.062 4.322) 7.445 7.045 ( 0.000 5.978 -4.350) 7.393 7.045 ( 0.000 5.978 4.350) 7.393 7.238 ( 0.000 4.739 -1.720) 5.042 7.238 ( 0.000 4.739 1.720) 5.042 7.271 ( 0.000 3.669 -0.065) 3.670 7.271 ( 0.000 3.669 0.065) 3.670 7.427 ( 0.000 -0.323 -7.056) 7.063 7.427 ( 0.000 -0.323 7.056) 7.063 7.777 ( 0.000 0.675 -0.409) 0.789 7.777 ( 0.000 0.675 0.409) 0.789 7.827 ( 0.000 1.118 -0.379) 1.181 7.827 ( 0.000 1.118 0.379) 1.181 8.353 ( 0.000 -3.243 -1.110) 3.428 8.353 ( 0.000 -3.243 1.110) 3.428 8.680 ( 0.000 -7.231 -3.062) 7.853 8.680 ( 0.000 -7.231 3.062) 7.853 8.851 ( 0.000 -4.339 -5.735) 7.192 8.851 ( 0.000 -4.339 5.735) 7.192 9.261 ( 0.000 -0.179 -2.340) 2.347 9.261 ( 0.000 -0.179 2.340) 2.347 9.891 ( 0.000 -4.730 -6.526) 8.060 9.891 ( 0.000 -4.730 6.526) 8.060 10.355 ( 0.000 -13.752 -2.001) 13.897 10.355 ( 0.000 -13.752 2.001) 13.897 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 13.420 9.555 -15.736) 22.782 1.130 ( 13.420 9.555 15.736) 22.782 1.300 ( 11.333 7.814 -22.995) 26.801 1.300 ( 11.333 7.814 22.995) 26.801 1.834 ( -10.724 3.117 -9.620) 14.740 1.834 ( -10.724 3.117 9.620) 14.740 1.909 ( -12.572 4.089 -8.799) 15.881 1.909 ( -12.572 4.089 8.799) 15.881 2.110 ( 4.031 8.769 -14.169) 17.144 2.110 ( 4.031 8.769 14.169) 17.144 2.332 ( 9.498 11.809 -13.116) 20.042 2.332 ( 9.498 11.809 13.116) 20.042 2.405 ( 5.414 11.894 -17.769) 22.058 2.405 ( 5.414 11.894 17.769) 22.058 2.556 ( 4.532 10.288 -6.844) 13.161 2.556 ( 4.532 10.288 6.844) 13.161 2.761 ( 4.828 9.504 -2.707) 10.999 2.761 ( 4.828 9.504 2.707) 10.999 2.928 ( -0.043 8.642 -2.612) 9.028 2.928 ( -0.043 8.642 2.612) 9.028 3.033 ( -3.029 3.938 -0.104) 4.969 3.033 ( -3.029 3.938 0.104) 4.969 3.096 ( 0.726 7.789 -3.394) 8.527 3.096 ( 0.726 7.789 3.394) 8.527 3.207 ( -10.939 5.119 -5.958) 13.467 3.207 ( -10.939 5.119 5.958) 13.467 3.423 ( -13.082 4.386 -9.665) 16.846 3.423 ( -13.082 4.386 9.665) 16.846 3.960 ( 4.214 -1.774 -4.313) 6.285 3.960 ( 4.214 -1.774 4.313) 6.285 4.152 ( -4.616 -1.072 -6.555) 8.088 4.152 ( -4.616 -1.072 6.555) 8.088 4.461 ( 0.786 -3.142 -5.904) 6.734 4.461 ( 0.786 -3.142 5.904) 6.734 4.596 ( 1.685 -3.807 -4.172) 5.894 4.596 ( 1.685 -3.807 4.172) 5.894 4.857 ( 1.267 -4.465 -10.865) 11.814 4.857 ( 1.267 -4.465 10.865) 11.814 4.992 ( 2.381 -4.748 -8.123) 9.706 4.992 ( 2.381 -4.748 8.123) 9.706 5.989 ( -2.501 0.515 -0.586) 2.620 5.989 ( -2.501 0.515 0.586) 2.620 6.168 ( 2.478 4.397 -2.011) 5.433 6.168 ( 2.478 4.397 2.011) 5.433 6.234 ( 0.258 2.972 -1.424) 3.305 6.234 ( 0.258 2.972 1.424) 3.305 6.348 ( 0.101 2.505 -0.719) 2.608 6.348 ( 0.101 2.505 0.719) 2.608 6.515 ( 0.079 1.661 -2.084) 2.666 6.515 ( 0.079 1.661 2.084) 2.666 6.564 ( 1.693 4.550 -1.060) 4.969 6.564 ( 1.693 4.550 1.060) 4.969 6.596 ( 0.530 5.306 -0.332) 5.343 6.596 ( 0.530 5.306 0.332) 5.343 6.700 ( -0.345 2.912 -0.489) 2.973 6.700 ( -0.345 2.912 0.489) 2.973 6.773 ( -0.102 5.250 -2.892) 5.995 6.773 ( -0.102 5.250 2.892) 5.995 6.856 ( 6.089 -1.006 -1.623) 6.382 6.856 ( 6.089 -1.006 1.623) 6.382 7.025 ( -0.759 6.228 -3.736) 7.302 7.025 ( -0.759 6.228 3.736) 7.302 7.231 ( -0.509 3.514 -1.351) 3.799 7.231 ( -0.509 3.514 1.351) 3.799 7.261 ( -1.008 3.556 -0.494) 3.729 7.261 ( -1.008 3.556 0.494) 3.729 7.436 ( 0.517 1.251 -6.206) 6.352 7.436 ( 0.517 1.251 6.206) 6.352 7.734 ( -2.525 0.344 -1.707) 3.067 7.734 ( -2.525 0.344 1.707) 3.067 7.851 ( 0.774 1.095 -2.101) 2.492 7.851 ( 0.774 1.095 2.101) 2.492 8.350 ( 0.428 -3.441 -1.031) 3.617 8.350 ( 0.428 -3.441 1.031) 3.617 8.550 ( -7.349 -5.190 -1.089) 9.063 8.550 ( -7.349 -5.190 1.089) 9.063 8.976 ( 7.001 -5.746 -3.380) 9.667 8.976 ( 7.001 -5.746 3.380) 9.667 9.236 ( -2.178 -0.569 -2.881) 3.656 9.236 ( -2.178 -0.569 2.881) 3.656 9.929 ( 3.653 -5.506 -6.390) 9.192 9.929 ( 3.653 -5.506 6.390) 9.192 10.239 ( -8.937 -10.884 -1.854) 14.205 10.239 ( -8.937 -10.884 1.854) 14.205 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -0.000 7.621 -0.000) 7.621 1.461 ( 0.000 7.621 -0.000) 7.621 1.518 ( -0.000 0.230 0.000) 0.230 1.518 ( 0.000 0.230 0.000) 0.230 1.599 ( 0.000 10.996 -0.000) 10.996 1.599 ( -0.000 10.996 0.000) 10.996 1.617 ( -0.000 3.174 -0.000) 3.174 1.617 ( 0.000 3.174 0.000) 3.174 2.173 ( 0.000 9.377 0.000) 9.377 2.173 ( 0.000 9.377 0.000) 9.377 2.411 ( 0.000 3.748 -0.000) 3.748 2.411 ( 0.000 3.748 0.000) 3.748 2.572 ( 0.000 10.153 -0.000) 10.153 2.572 ( 0.000 10.153 0.000) 10.153 2.642 ( -0.000 14.670 -0.000) 14.670 2.642 ( 0.000 14.670 0.000) 14.670 2.845 ( -0.000 11.235 -0.000) 11.235 2.845 ( -0.000 11.235 0.000) 11.235 2.878 ( 0.000 7.106 0.000) 7.106 2.878 ( 0.000 7.106 0.000) 7.106 2.946 ( 0.000 9.241 0.000) 9.241 2.946 ( 0.000 9.241 0.000) 9.241 3.004 ( 0.000 4.259 0.000) 4.259 3.004 ( 0.000 4.259 0.000) 4.259 3.169 ( 0.000 6.749 -0.000) 6.749 3.169 ( 0.000 6.749 0.000) 6.749 3.256 ( 0.000 5.409 0.000) 5.409 3.256 ( 0.000 5.409 0.000) 5.409 4.023 ( 0.000 -1.786 0.000) 1.786 4.023 ( 0.000 -1.786 0.000) 1.786 4.064 ( 0.000 -0.759 0.000) 0.759 4.064 ( 0.000 -0.759 0.000) 0.759 4.476 ( 0.000 -3.883 0.000) 3.883 4.476 ( 0.000 -3.883 0.000) 3.883 4.610 ( 0.000 -2.962 0.000) 2.962 4.610 ( 0.000 -2.962 0.000) 2.962 4.890 ( -0.000 -5.759 -0.000) 5.759 4.890 ( 0.000 -5.759 0.000) 5.759 5.010 ( 0.000 -4.377 0.000) 4.377 5.010 ( 0.000 -4.377 0.000) 4.377 5.962 ( 0.000 -2.104 0.000) 2.104 5.962 ( 0.000 -2.104 0.000) 2.104 6.190 ( 0.000 5.396 0.000) 5.396 6.190 ( 0.000 5.396 -0.000) 5.396 6.260 ( 0.000 8.004 -0.000) 8.004 6.260 ( 0.000 8.004 0.000) 8.004 6.338 ( 0.000 0.243 0.000) 0.243 6.338 ( 0.000 0.243 0.000) 0.243 6.516 ( 0.000 -2.643 0.000) 2.643 6.516 ( 0.000 -2.643 0.000) 2.643 6.574 ( 0.000 7.968 0.000) 7.968 6.574 ( 0.000 7.968 0.000) 7.968 6.604 ( 0.000 6.564 0.000) 6.564 6.604 ( 0.000 6.564 0.000) 6.564 6.695 ( 0.000 2.750 0.000) 2.750 6.695 ( 0.000 2.750 0.000) 2.750 6.797 ( 0.000 1.942 0.000) 1.942 6.797 ( 0.000 1.942 0.000) 1.942 6.879 ( -0.000 5.499 0.000) 5.499 6.879 ( -0.000 5.499 0.000) 5.499 7.073 ( 0.000 -0.611 0.000) 0.611 7.073 ( 0.000 -0.611 0.000) 0.611 7.218 ( 0.000 0.455 0.000) 0.455 7.218 ( 0.000 0.455 0.000) 0.455 7.241 ( 0.000 5.114 0.000) 5.114 7.241 ( 0.000 5.114 0.000) 5.114 7.438 ( 0.000 4.342 0.000) 4.342 7.438 ( 0.000 4.342 0.000) 4.342 7.702 ( 0.000 -0.359 0.000) 0.359 7.702 ( 0.000 -0.359 0.000) 0.359 7.854 ( 0.000 1.077 0.000) 1.077 7.854 ( 0.000 1.077 0.000) 1.077 8.378 ( 0.000 -3.412 0.000) 3.412 8.378 ( 0.000 -3.412 0.000) 3.412 8.446 ( 0.000 -4.521 0.000) 4.521 8.446 ( 0.000 -4.521 0.000) 4.521 9.069 ( 0.000 -6.489 0.000) 6.489 9.069 ( 0.000 -6.489 0.000) 6.489 9.196 ( 0.000 -0.394 0.000) 0.394 9.196 ( 0.000 -0.394 0.000) 0.394 10.041 ( 0.000 -8.072 -0.000) 8.072 10.041 ( -0.000 -8.072 -0.000) 8.072 10.061 ( -0.000 -6.981 0.000) 6.981 10.061 ( 0.000 -6.981 0.000) 6.981 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 0.000 18.343 -5.990) 19.297 1.311 ( 0.000 18.343 5.990) 19.297 1.444 ( 0.000 19.160 -10.781) 21.985 1.444 ( 0.000 19.160 10.781) 21.985 1.985 ( 0.000 4.366 -4.814) 6.499 1.985 ( 0.000 4.366 4.814) 6.499 2.155 ( 0.000 7.275 -5.786) 9.295 2.155 ( 0.000 7.275 5.786) 9.295 2.183 ( 0.000 6.765 -2.275) 7.137 2.183 ( 0.000 6.765 2.275) 7.137 2.551 ( 0.000 8.861 -4.696) 10.029 2.551 ( 0.000 8.861 4.696) 10.029 2.683 ( 0.000 12.586 -3.965) 13.196 2.683 ( 0.000 12.586 3.965) 13.196 2.816 ( 0.000 30.546 -23.217) 38.368 2.816 ( 0.000 30.546 23.217) 38.368 2.856 ( 0.000 10.128 -3.279) 10.645 2.856 ( 0.000 10.128 3.279) 10.645 3.098 ( 0.000 4.076 -3.459) 5.346 3.098 ( 0.000 4.076 3.459) 5.346 3.208 ( 0.000 7.781 -2.337) 8.124 3.208 ( 0.000 7.781 2.337) 8.124 3.313 ( 0.000 14.086 -3.647) 14.550 3.313 ( 0.000 14.086 3.647) 14.550 3.485 ( 0.000 17.719 -5.317) 18.500 3.485 ( 0.000 17.719 5.317) 18.500 3.762 ( 0.000 0.950 -1.607) 1.866 3.762 ( 0.000 0.950 1.607) 1.866 3.816 ( 0.000 5.694 -2.816) 6.352 3.816 ( 0.000 5.694 2.816) 6.352 4.233 ( 0.000 2.224 -9.778) 10.028 4.233 ( 0.000 2.224 9.778) 10.028 4.413 ( 0.000 -4.055 -3.711) 5.497 4.413 ( 0.000 -4.055 3.711) 5.497 4.461 ( 0.000 -1.900 -5.340) 5.668 4.461 ( 0.000 -1.900 5.340) 5.668 4.737 ( 0.000 -9.294 -4.554) 10.350 4.737 ( 0.000 -9.294 4.554) 10.350 4.877 ( 0.000 -0.644 -3.579) 3.636 4.877 ( 0.000 -0.644 3.579) 3.636 6.032 ( 0.000 -4.107 -2.617) 4.870 6.032 ( 0.000 -4.107 2.617) 4.870 6.164 ( 0.000 -1.599 -2.036) 2.589 6.164 ( 0.000 -1.599 2.036) 2.589 6.244 ( 0.000 -0.044 -1.117) 1.117 6.244 ( 0.000 -0.044 1.117) 1.117 6.376 ( 0.000 5.034 -1.520) 5.259 6.376 ( 0.000 5.034 1.520) 5.259 6.592 ( 0.000 2.490 -5.271) 5.829 6.592 ( 0.000 2.490 5.271) 5.829 6.672 ( 0.000 7.710 -1.376) 7.832 6.672 ( 0.000 7.710 1.376) 7.832 6.699 ( 0.000 7.372 -1.342) 7.493 6.699 ( 0.000 7.372 1.342) 7.493 6.742 ( 0.000 -0.842 -2.094) 2.257 6.742 ( 0.000 -0.842 2.094) 2.257 6.789 ( 0.000 4.734 -0.849) 4.809 6.789 ( 0.000 4.734 0.849) 4.809 6.951 ( 0.000 10.913 -0.921) 10.952 6.951 ( 0.000 10.913 0.921) 10.952 7.112 ( 0.000 -1.459 -3.628) 3.910 7.112 ( 0.000 -1.459 3.628) 3.910 7.312 ( 0.000 4.723 -3.724) 6.014 7.312 ( 0.000 4.723 3.724) 6.014 7.392 ( 0.000 6.935 -0.517) 6.954 7.392 ( 0.000 6.935 0.517) 6.954 7.432 ( 0.000 0.685 -5.142) 5.188 7.432 ( 0.000 0.685 5.142) 5.188 7.779 ( 0.000 -0.207 -0.628) 0.662 7.779 ( 0.000 -0.207 0.628) 0.662 7.869 ( 0.000 2.746 -3.163) 4.189 7.869 ( 0.000 2.746 3.163) 4.189 8.265 ( 0.000 -5.507 -0.544) 5.534 8.265 ( 0.000 -5.507 0.544) 5.534 8.491 ( 0.000 -11.314 -2.268) 11.539 8.491 ( 0.000 -11.314 2.268) 11.539 8.744 ( 0.000 -6.091 -3.713) 7.134 8.744 ( 0.000 -6.091 3.713) 7.134 9.247 ( 0.000 -1.548 -7.045) 7.213 9.247 ( 0.000 -1.548 7.045) 7.213 9.766 ( 0.000 -7.859 -5.279) 9.468 9.766 ( 0.000 -7.859 5.279) 9.468 10.056 ( 0.000 -15.667 -1.627) 15.751 10.056 ( 0.000 -15.667 1.627) 15.751 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 7.189 14.477 -13.470) 21.041 1.369 ( 7.189 14.477 13.470) 21.041 1.548 ( 8.316 17.186 -13.005) 23.101 1.548 ( 8.316 17.186 13.005) 23.101 1.928 ( -7.311 6.656 -5.617) 11.371 1.928 ( -7.311 6.656 5.617) 11.371 2.040 ( -9.603 9.106 -7.999) 15.464 2.040 ( -9.603 9.106 7.999) 15.464 2.245 ( 5.367 6.649 -7.236) 11.197 2.245 ( 5.367 6.649 7.236) 11.197 2.527 ( -1.302 8.467 -5.557) 10.211 2.527 ( -1.302 8.467 5.557) 10.211 2.686 ( 1.541 7.573 -3.662) 8.552 2.686 ( 1.541 7.573 3.662) 8.552 2.905 ( 2.004 8.819 -4.340) 10.031 2.905 ( 2.004 8.819 4.340) 10.031 2.934 ( 8.306 26.396 -17.738) 32.869 2.934 ( 8.306 26.396 17.738) 32.869 3.078 ( -0.149 6.630 -6.129) 9.030 3.078 ( -0.149 6.630 6.129) 9.030 3.168 ( -2.587 8.445 -3.307) 9.431 3.168 ( -2.587 8.445 3.307) 9.431 3.329 ( 0.824 15.352 -4.348) 15.978 3.329 ( 0.824 15.352 4.348) 15.978 3.460 ( -2.681 20.396 -3.612) 20.886 3.460 ( -2.681 20.396 3.612) 20.886 3.571 ( -9.594 11.178 -5.424) 15.697 3.571 ( -9.594 11.178 5.424) 15.697 3.936 ( 4.306 -0.241 -3.989) 5.875 3.936 ( 4.306 -0.241 3.989) 5.875 4.142 ( -6.063 0.384 -7.437) 9.603 4.142 ( -6.063 0.384 7.437) 9.603 4.405 ( -0.467 -2.180 -3.971) 4.554 4.405 ( -0.467 -2.180 3.971) 4.554 4.515 ( 2.773 -3.841 -4.241) 6.358 4.515 ( 2.773 -3.841 4.241) 6.358 4.733 ( 0.403 -8.012 -4.656) 9.276 4.733 ( 0.403 -8.012 4.656) 9.276 4.914 ( 2.072 -2.264 -3.442) 4.612 4.914 ( 2.072 -2.264 3.442) 4.612 5.966 ( -3.864 -2.145 -0.394) 4.437 5.966 ( -3.864 -2.145 0.394) 4.437 6.193 ( 2.196 -2.936 -2.546) 4.464 6.193 ( 2.196 -2.936 2.546) 4.464 6.305 ( 4.214 0.098 -1.058) 4.346 6.305 ( 4.214 0.098 1.058) 4.346 6.395 ( 1.513 5.395 -1.233) 5.737 6.395 ( 1.513 5.395 1.233) 5.737 6.574 ( -5.025 2.813 -4.073) 7.053 6.574 ( -5.025 2.813 4.073) 7.053 6.633 ( 0.609 3.757 -2.947) 4.814 6.633 ( 0.609 3.757 2.947) 4.814 6.727 ( 1.738 5.750 -0.662) 6.043 6.727 ( 1.738 5.750 0.662) 6.043 6.758 ( 0.955 3.321 -0.667) 3.519 6.758 ( 0.955 3.321 0.667) 3.519 6.846 ( 4.727 2.545 -0.793) 5.426 6.846 ( 4.727 2.545 0.793) 5.426 6.928 ( -1.474 8.700 -0.599) 8.844 6.928 ( -1.474 8.700 0.599) 8.844 7.111 ( -0.303 1.349 -3.550) 3.809 7.111 ( -0.303 1.349 3.550) 3.809 7.293 ( -1.568 4.147 -2.278) 4.984 7.293 ( -1.568 4.147 2.278) 4.984 7.376 ( -1.259 6.434 -0.952) 6.624 7.376 ( -1.259 6.434 0.952) 6.624 7.469 ( 3.028 2.065 -5.290) 6.436 7.469 ( 3.028 2.065 5.290) 6.436 7.747 ( -2.915 1.029 -1.860) 3.608 7.747 ( -2.915 1.029 1.860) 3.608 7.883 ( 0.825 1.930 -3.201) 3.828 7.883 ( 0.825 1.930 3.201) 3.828 8.258 ( 0.170 -5.779 -0.461) 5.800 8.258 ( 0.170 -5.779 0.461) 5.800 8.412 ( -5.162 -8.496 -1.436) 10.044 8.412 ( -5.162 -8.496 1.436) 10.044 8.834 ( 5.826 -7.992 -2.720) 10.257 8.834 ( 5.826 -7.992 2.720) 10.257 9.220 ( -2.203 -1.283 -5.958) 6.480 9.220 ( -2.203 -1.283 5.958) 6.480 9.785 ( 1.952 -8.900 -5.288) 10.535 9.785 ( 1.952 -8.900 5.288) 10.535 9.989 ( -5.377 -13.633 -3.057) 14.970 9.989 ( -5.377 -13.633 3.057) 14.970 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 0.000 5.880 -0.000) 5.880 1.566 ( 0.000 5.880 0.000) 5.880 1.671 ( -0.000 13.142 0.000) 13.142 1.671 ( 0.000 13.142 0.000) 13.142 1.774 ( 0.000 11.770 0.000) 11.770 1.774 ( -0.000 11.770 0.000) 11.770 1.852 ( 0.000 14.515 -0.000) 14.515 1.852 ( 0.000 14.515 -0.000) 14.515 2.332 ( 0.000 7.755 -0.000) 7.755 2.332 ( 0.000 7.755 0.000) 7.755 2.505 ( 0.000 4.566 0.000) 4.566 2.505 ( 0.000 4.566 0.000) 4.566 2.745 ( 0.000 5.163 -0.000) 5.163 2.745 ( 0.000 5.163 0.000) 5.163 2.845 ( -0.000 5.431 0.000) 5.431 2.845 ( 0.000 5.431 0.000) 5.431 3.048 ( -0.000 9.235 -0.000) 9.235 3.048 ( 0.000 9.235 0.000) 9.235 3.124 ( 0.000 9.419 -0.000) 9.419 3.124 ( 0.000 9.419 0.000) 9.419 3.207 ( 0.000 23.583 -0.000) 23.583 3.207 ( -0.000 23.583 0.000) 23.583 3.287 ( 0.000 23.829 -0.000) 23.829 3.287 ( 0.000 23.829 0.000) 23.829 3.382 ( 0.000 15.407 -0.000) 15.407 3.382 ( 0.000 15.407 0.000) 15.407 3.472 ( 0.000 16.796 0.000) 16.796 3.472 ( 0.000 16.796 0.000) 16.796 3.992 ( 0.000 -0.968 0.000) 0.968 3.992 ( 0.000 -0.968 0.000) 0.968 4.053 ( 0.000 -0.190 0.000) 0.190 4.053 ( 0.000 -0.190 0.000) 0.190 4.399 ( 0.000 -3.193 0.000) 3.193 4.399 ( 0.000 -3.193 0.000) 3.193 4.545 ( 0.000 -3.250 0.000) 3.250 4.545 ( 0.000 -3.250 0.000) 3.250 4.743 ( 0.000 -8.565 0.000) 8.565 4.743 ( 0.000 -8.565 0.000) 8.565 4.936 ( 0.000 -2.565 0.000) 2.565 4.936 ( 0.000 -2.565 0.000) 2.565 5.921 ( 0.000 -1.752 0.000) 1.752 5.921 ( 0.000 -1.752 0.000) 1.752 6.219 ( 0.000 -2.657 0.000) 2.657 6.219 ( 0.000 -2.657 0.000) 2.657 6.392 ( 0.000 0.188 0.000) 0.188 6.392 ( 0.000 0.188 0.000) 0.188 6.418 ( -0.000 5.935 -0.000) 5.935 6.418 ( -0.000 5.935 0.000) 5.935 6.468 ( 0.000 2.805 -0.000) 2.805 6.468 ( 0.000 2.805 0.000) 2.805 6.643 ( 0.000 -0.322 0.000) 0.322 6.643 ( 0.000 -0.322 0.000) 0.322 6.752 ( 0.000 7.236 -0.000) 7.236 6.752 ( 0.000 7.236 0.000) 7.236 6.770 ( 0.000 3.764 -0.000) 3.764 6.770 ( 0.000 3.764 0.000) 3.764 6.894 ( 0.000 6.743 0.000) 6.743 6.894 ( 0.000 6.743 0.000) 6.743 6.939 ( 0.000 0.819 -0.000) 0.819 6.939 ( 0.000 0.819 0.000) 0.819 7.100 ( 0.000 4.439 0.000) 4.439 7.100 ( 0.000 4.439 0.000) 4.439 7.269 ( 0.000 3.416 0.000) 3.416 7.269 ( 0.000 3.416 0.000) 3.416 7.358 ( 0.000 6.408 0.000) 6.408 7.358 ( 0.000 6.408 0.000) 6.408 7.518 ( 0.000 4.099 0.000) 4.099 7.518 ( 0.000 4.099 0.000) 4.099 7.696 ( 0.000 -0.217 0.000) 0.217 7.696 ( 0.000 -0.217 0.000) 0.217 7.891 ( 0.000 2.322 0.000) 2.322 7.891 ( 0.000 2.322 0.000) 2.322 8.287 ( 0.000 -5.596 0.000) 5.596 8.287 ( 0.000 -5.596 0.000) 5.596 8.327 ( 0.000 -7.179 0.000) 7.179 8.327 ( -0.000 -7.179 0.000) 7.179 8.910 ( 0.000 -8.967 0.000) 8.967 8.910 ( 0.000 -8.967 0.000) 8.967 9.185 ( 0.000 -0.783 0.000) 0.783 9.185 ( 0.000 -0.783 0.000) 0.783 9.837 ( 0.000 -12.045 -0.000) 12.045 9.837 ( 0.000 -12.045 0.000) 12.045 9.892 ( -0.000 -9.742 0.000) 9.742 9.892 ( 0.000 -9.742 0.000) 9.742 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 0.000 18.211 -1.660) 18.287 1.672 ( 0.000 18.211 1.660) 18.287 1.859 ( 0.000 22.261 -1.577) 22.317 1.859 ( 0.000 22.261 1.577) 22.317 2.106 ( 0.000 7.686 -0.515) 7.703 2.106 ( 0.000 7.686 0.515) 7.703 2.333 ( 0.000 9.250 -3.678) 9.955 2.333 ( 0.000 9.250 3.678) 9.955 2.343 ( 0.000 10.831 -5.343) 12.077 2.343 ( 0.000 10.831 5.343) 12.077 2.652 ( 0.000 3.452 -1.310) 3.693 2.652 ( 0.000 3.452 1.310) 3.693 2.901 ( 0.000 6.344 -7.858) 10.100 2.901 ( 0.000 6.344 7.858) 10.100 2.958 ( 0.000 6.575 -1.306) 6.703 2.958 ( 0.000 6.575 1.306) 6.703 3.132 ( 0.000 1.150 -2.461) 2.716 3.132 ( 0.000 1.150 2.461) 2.716 3.282 ( 0.000 2.423 -5.902) 6.380 3.282 ( 0.000 2.423 5.902) 6.380 3.468 ( 0.000 8.650 -4.685) 9.837 3.468 ( 0.000 8.650 4.685) 9.837 3.568 ( 0.000 29.243 -15.880) 33.277 3.568 ( 0.000 29.243 15.880) 33.277 3.831 ( 0.000 10.776 -8.849) 13.944 3.831 ( 0.000 10.776 8.849) 13.944 3.901 ( 0.000 2.786 -2.703) 3.881 3.901 ( 0.000 2.786 2.703) 3.881 3.969 ( 0.000 20.088 -1.063) 20.116 3.969 ( 0.000 20.088 1.063) 20.116 4.231 ( 0.000 -4.218 -4.057) 5.852 4.231 ( 0.000 -4.218 4.057) 5.852 4.401 ( 0.000 3.685 -5.042) 6.246 4.401 ( 0.000 3.685 5.042) 6.246 4.480 ( 0.000 3.323 -5.880) 6.754 4.480 ( 0.000 3.323 5.880) 6.754 4.586 ( 0.000 -1.486 -3.628) 3.920 4.586 ( 0.000 -1.486 3.628) 3.920 4.924 ( 0.000 6.448 -2.416) 6.886 4.924 ( 0.000 6.448 2.416) 6.886 5.922 ( 0.000 -6.838 -2.053) 7.140 5.922 ( 0.000 -6.838 2.053) 7.140 6.069 ( 0.000 -7.375 -2.090) 7.666 6.069 ( 0.000 -7.375 2.090) 7.666 6.234 ( 0.000 0.947 -1.344) 1.645 6.234 ( 0.000 0.947 1.344) 1.645 6.473 ( 0.000 1.858 -0.052) 1.859 6.473 ( 0.000 1.858 0.052) 1.859 6.627 ( 0.000 1.477 -2.878) 3.235 6.627 ( 0.000 1.477 2.878) 3.235 6.739 ( 0.000 3.121 -0.055) 3.122 6.739 ( 0.000 3.121 0.055) 3.122 6.800 ( 0.000 2.219 -0.579) 2.293 6.800 ( 0.000 2.219 0.579) 2.293 6.847 ( 0.000 6.820 -0.154) 6.822 6.847 ( 0.000 6.820 0.154) 6.822 6.878 ( 0.000 4.742 -2.053) 5.168 6.878 ( 0.000 4.742 2.053) 5.168 7.033 ( 0.000 -3.646 -0.534) 3.685 7.033 ( 0.000 -3.646 0.534) 3.685 7.174 ( 0.000 10.409 -0.674) 10.430 7.174 ( 0.000 10.409 0.674) 10.430 7.407 ( 0.000 4.285 -3.472) 5.515 7.407 ( 0.000 4.285 3.472) 5.515 7.426 ( 0.000 -0.909 -0.006) 0.909 7.426 ( 0.000 -0.909 0.006) 0.909 7.526 ( 0.000 6.128 -1.737) 6.369 7.526 ( 0.000 6.128 1.737) 6.369 7.774 ( 0.000 -0.407 -1.168) 1.237 7.774 ( 0.000 -0.407 1.168) 1.237 7.915 ( 0.000 1.663 -2.152) 2.719 7.915 ( 0.000 1.663 2.152) 2.719 8.150 ( 0.000 -6.054 -0.151) 6.056 8.150 ( 0.000 -6.054 0.151) 6.056 8.286 ( 0.000 -8.542 -0.176) 8.544 8.286 ( 0.000 -8.542 0.176) 8.544 8.634 ( 0.000 -4.817 -0.766) 4.877 8.634 ( 0.000 -4.817 0.766) 4.877 9.193 ( 0.000 -4.102 -7.051) 8.158 9.193 ( 0.000 -4.102 7.051) 8.158 9.598 ( 0.000 -9.065 -2.534) 9.413 9.598 ( 0.000 -9.065 2.534) 9.413 9.775 ( 0.000 -12.738 -0.902) 12.770 9.775 ( 0.000 -12.738 0.902) 12.770 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 1.996 16.336 -7.423) 18.054 1.675 ( 1.996 16.336 7.423) 18.054 1.916 ( 4.127 19.285 -5.502) 20.474 1.916 ( 4.127 19.285 5.502) 20.474 2.084 ( -3.952 9.101 -3.719) 10.596 2.084 ( -3.952 9.101 3.719) 10.596 2.256 ( -5.857 12.754 -4.056) 14.609 2.256 ( -5.857 12.754 4.056) 14.609 2.388 ( 4.634 8.008 -5.150) 10.589 2.388 ( 4.634 8.008 5.150) 10.589 2.648 ( -2.189 4.351 -4.950) 6.944 2.648 ( -2.189 4.351 4.950) 6.944 2.810 ( -2.086 5.648 -2.717) 6.606 2.810 ( -2.086 5.648 2.717) 6.606 2.965 ( -1.896 1.492 -4.345) 4.970 2.965 ( -1.896 1.492 4.345) 4.970 3.165 ( 0.877 5.148 -3.024) 6.034 3.165 ( 0.877 5.148 3.024) 6.034 3.271 ( -0.183 4.114 -4.626) 6.193 3.271 ( -0.183 4.114 4.626) 6.193 3.549 ( 7.086 10.071 -3.271) 12.741 3.549 ( 7.086 10.071 3.271) 12.741 3.618 ( 4.149 25.987 -13.061) 29.379 3.618 ( 4.149 25.987 13.061) 29.379 3.815 ( -2.260 11.794 -6.903) 13.851 3.815 ( -2.260 11.794 6.903) 13.851 3.865 ( -2.384 14.189 -3.152) 14.730 3.865 ( -2.384 14.189 3.152) 14.730 3.983 ( 1.206 8.197 -5.099) 9.728 3.983 ( 1.206 8.197 5.099) 9.728 4.177 ( -5.201 3.311 -4.790) 7.807 4.177 ( -5.201 3.311 4.790) 7.807 4.382 ( -0.119 0.173 -3.258) 3.265 4.382 ( -0.119 0.173 3.258) 3.265 4.507 ( 0.826 5.210 -3.787) 6.494 4.507 ( 0.826 5.210 3.787) 6.494 4.593 ( 0.781 -3.858 -2.264) 4.541 4.593 ( 0.781 -3.858 2.264) 4.541 4.933 ( 0.560 5.121 -1.657) 5.412 4.933 ( 0.560 5.121 1.657) 5.412 5.912 ( -0.898 -3.570 -0.574) 3.726 5.912 ( -0.898 -3.570 0.574) 3.726 6.104 ( 2.513 -5.972 -2.852) 7.079 6.104 ( 2.513 -5.972 2.852) 7.079 6.245 ( 2.118 -3.073 -1.319) 3.958 6.245 ( 2.118 -3.073 1.319) 3.958 6.505 ( 2.285 2.909 -1.239) 3.901 6.505 ( 2.285 2.909 1.239) 3.901 6.559 ( -5.548 -2.420 -3.198) 6.846 6.559 ( -5.548 -2.420 3.198) 6.846 6.727 ( -3.813 3.734 -2.028) 5.709 6.727 ( -3.813 3.734 2.028) 5.709 6.786 ( 1.437 2.304 -1.675) 3.190 6.786 ( 1.437 2.304 1.675) 3.190 6.848 ( -0.112 3.656 -1.871) 4.108 6.848 ( -0.112 3.656 1.871) 4.108 6.923 ( 3.963 4.912 -1.653) 6.524 6.923 ( 3.963 4.912 1.653) 6.524 7.020 ( -1.100 1.102 -0.566) 1.657 7.020 ( -1.100 1.102 0.566) 1.657 7.194 ( 1.974 7.689 -2.040) 8.196 7.194 ( 1.974 7.689 2.040) 8.196 7.368 ( -3.025 3.331 -1.508) 4.745 7.368 ( -3.025 3.331 1.508) 4.745 7.462 ( 1.739 1.629 -1.937) 3.071 7.462 ( 1.739 1.629 1.937) 3.071 7.534 ( 1.863 5.072 -3.513) 6.445 7.534 ( 1.863 5.072 3.513) 6.445 7.771 ( -2.057 1.128 -1.145) 2.611 7.771 ( -2.057 1.128 1.145) 2.611 7.913 ( 0.365 0.938 -2.574) 2.764 7.913 ( 0.365 0.938 2.574) 2.764 8.140 ( 0.060 -6.010 -0.442) 6.027 8.140 ( 0.060 -6.010 0.442) 6.027 8.249 ( -2.780 -7.371 -0.968) 7.937 8.249 ( -2.780 -7.371 0.968) 7.937 8.695 ( 4.288 -5.863 -1.304) 7.380 8.695 ( 4.288 -5.863 1.304) 7.380 9.176 ( -1.444 -3.592 -5.682) 6.875 9.176 ( -1.444 -3.592 5.682) 6.875 9.598 ( 0.164 -9.788 -2.384) 10.076 9.598 ( 0.164 -9.788 2.384) 10.076 9.742 ( -2.622 -11.331 -1.367) 11.710 9.742 ( -2.622 -11.331 1.367) 11.710 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 0.000 11.547 -0.000) 11.547 1.742 ( 0.000 11.547 0.000) 11.547 1.934 ( 0.000 13.211 0.000) 13.211 1.934 ( 0.000 13.211 0.000) 13.211 2.037 ( 0.000 14.403 0.000) 14.403 2.037 ( -0.000 14.403 0.000) 14.403 2.160 ( 0.000 16.947 0.000) 16.947 2.160 ( 0.000 16.947 0.000) 16.947 2.489 ( 0.000 8.480 -0.000) 8.480 2.489 ( 0.000 8.480 0.000) 8.480 2.573 ( 0.000 2.611 -0.000) 2.611 2.573 ( 0.000 2.611 0.000) 2.611 2.818 ( 0.000 3.457 -0.000) 3.457 2.818 ( 0.000 3.457 0.000) 3.457 2.924 ( 0.000 3.510 0.000) 3.510 2.924 ( 0.000 3.510 0.000) 3.510 3.167 ( 0.000 3.596 -0.000) 3.596 3.167 ( 0.000 3.596 0.000) 3.596 3.272 ( 0.000 6.304 0.000) 6.304 3.272 ( 0.000 6.304 0.000) 6.304 3.684 ( 0.000 14.180 -0.000) 14.180 3.684 ( -0.000 14.180 0.000) 14.180 3.699 ( -0.000 18.015 -0.000) 18.015 3.699 ( 0.000 18.015 0.000) 18.015 3.724 ( 0.000 12.458 0.000) 12.458 3.724 ( 0.000 12.458 0.000) 12.458 3.838 ( 0.000 20.765 -0.000) 20.765 3.838 ( 0.000 20.765 0.000) 20.765 4.022 ( 0.000 6.755 -0.000) 6.755 4.022 ( 0.000 6.755 0.000) 6.755 4.073 ( 0.000 4.334 -0.000) 4.334 4.073 ( -0.000 4.334 0.000) 4.334 4.387 ( 0.000 2.829 -0.000) 2.829 4.387 ( 0.000 2.829 0.000) 2.829 4.511 ( 0.000 1.108 0.000) 1.108 4.511 ( 0.000 1.108 0.000) 1.108 4.607 ( 0.000 -3.257 0.000) 3.257 4.607 ( 0.000 -3.257 0.000) 3.257 4.939 ( 0.000 3.991 -0.000) 3.991 4.939 ( 0.000 3.991 0.000) 3.991 5.899 ( 0.000 -0.514 0.000) 0.514 5.899 ( 0.000 -0.514 0.000) 0.514 6.130 ( 0.000 -5.893 0.000) 5.893 6.130 ( 0.000 -5.893 0.000) 5.893 6.326 ( 0.000 -3.715 0.000) 3.715 6.326 ( 0.000 -3.715 0.000) 3.715 6.424 ( -0.000 -4.707 0.000) 4.707 6.424 ( 0.000 -4.707 0.000) 4.707 6.592 ( -0.000 5.469 -0.000) 5.469 6.592 ( -0.000 5.469 0.000) 5.469 6.629 ( 0.000 -1.265 -0.000) 1.265 6.629 ( 0.000 -1.265 0.000) 1.265 6.817 ( 0.000 -0.278 -0.000) 0.278 6.817 ( 0.000 -0.278 0.000) 0.278 6.841 ( -0.000 4.405 -0.000) 4.405 6.841 ( 0.000 4.405 0.000) 4.405 6.987 ( 0.000 4.648 0.000) 4.648 6.987 ( 0.000 4.648 0.000) 4.648 7.004 ( 0.000 4.404 -0.000) 4.404 7.004 ( 0.000 4.404 0.000) 4.404 7.235 ( -0.000 7.888 -0.000) 7.888 7.235 ( 0.000 7.888 0.000) 7.888 7.310 ( 0.000 1.052 -0.000) 1.052 7.310 ( 0.000 1.052 0.000) 1.052 7.476 ( 0.000 5.484 0.000) 5.484 7.476 ( 0.000 5.484 0.000) 5.484 7.597 ( 0.000 3.350 -0.000) 3.350 7.597 ( 0.000 3.350 0.000) 3.350 7.700 ( 0.000 0.874 0.000) 0.874 7.700 ( 0.000 0.874 0.000) 0.874 7.924 ( 0.000 0.846 0.000) 0.846 7.924 ( 0.000 0.846 0.000) 0.846 8.176 ( 0.000 -5.398 -0.000) 5.398 8.176 ( 0.000 -5.398 0.000) 5.398 8.186 ( -0.000 -6.900 -0.000) 6.900 8.186 ( -0.000 -6.900 0.000) 6.900 8.752 ( 0.000 -6.721 0.000) 6.721 8.752 ( 0.000 -6.721 0.000) 6.721 9.154 ( 0.000 -2.931 0.000) 2.931 9.154 ( 0.000 -2.931 0.000) 2.931 9.604 ( 0.000 -11.159 -0.000) 11.159 9.604 ( 0.000 -11.159 0.000) 11.159 9.703 ( 0.000 -9.342 0.000) 9.342 9.703 ( 0.000 -9.342 0.000) 9.342 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 0.000 15.545 -0.971) 15.575 2.002 ( 0.000 15.545 0.971) 15.575 2.253 ( 0.000 12.154 -0.043) 12.154 2.253 ( 0.000 12.154 0.043) 12.154 2.283 ( 0.000 15.116 -0.053) 15.116 2.283 ( 0.000 15.116 0.053) 15.116 2.500 ( 0.000 7.813 -4.037) 8.795 2.500 ( 0.000 7.813 4.037) 8.795 2.570 ( 0.000 10.710 -1.669) 10.839 2.570 ( 0.000 10.710 1.669) 10.839 2.723 ( 0.000 4.924 -1.716) 5.215 2.723 ( 0.000 4.924 1.716) 5.215 2.925 ( 0.000 -1.338 -7.368) 7.488 2.925 ( 0.000 -1.338 7.368) 7.488 3.068 ( 0.000 1.204 -3.777) 3.964 3.068 ( 0.000 1.204 3.777) 3.964 3.172 ( 0.000 4.501 -2.161) 4.993 3.172 ( 0.000 4.501 2.161) 4.993 3.258 ( 0.000 -3.915 -8.707) 9.547 3.258 ( 0.000 -3.915 8.707) 9.547 3.558 ( 0.000 2.893 -2.600) 3.890 3.558 ( 0.000 2.893 2.600) 3.890 3.791 ( 0.000 -1.531 -8.894) 9.025 3.791 ( 0.000 -1.531 8.894) 9.025 3.938 ( 0.000 -3.653 -3.209) 4.862 3.938 ( 0.000 -3.653 3.209) 4.862 4.038 ( 0.000 -3.036 -5.310) 6.117 4.038 ( 0.000 -3.036 5.310) 6.117 4.169 ( 0.000 4.686 -3.813) 6.041 4.169 ( 0.000 4.686 3.813) 6.041 4.322 ( 0.000 15.994 -8.446) 18.088 4.322 ( 0.000 15.994 8.446) 18.088 4.522 ( 0.000 15.398 -0.004) 15.398 4.522 ( 0.000 15.398 0.004) 15.398 4.597 ( 0.000 7.567 -4.083) 8.599 4.597 ( 0.000 7.567 4.083) 8.599 4.779 ( 0.000 16.247 -3.866) 16.701 4.779 ( 0.000 16.247 3.866) 16.701 5.153 ( 0.000 16.104 -2.647) 16.320 5.153 ( 0.000 16.104 2.647) 16.320 5.785 ( 0.000 -6.466 -0.468) 6.483 5.785 ( 0.000 -6.466 0.468) 6.483 5.916 ( 0.000 -7.634 -1.695) 7.820 5.916 ( 0.000 -7.634 1.695) 7.820 6.285 ( 0.000 4.179 -1.725) 4.521 6.285 ( 0.000 4.179 1.725) 4.521 6.474 ( 0.000 -0.692 -0.614) 0.925 6.474 ( 0.000 -0.692 0.614) 0.925 6.629 ( 0.000 -0.388 -1.617) 1.662 6.629 ( 0.000 -0.388 1.617) 1.662 6.740 ( 0.000 -5.777 -0.580) 5.806 6.740 ( 0.000 -5.777 0.580) 5.806 6.843 ( 0.000 5.330 -0.315) 5.340 6.843 ( 0.000 5.330 0.315) 5.340 6.953 ( 0.000 4.232 -2.335) 4.833 6.953 ( 0.000 4.232 2.335) 4.833 6.967 ( 0.000 4.107 -2.656) 4.891 6.967 ( 0.000 4.107 2.656) 4.891 7.028 ( 0.000 2.257 -1.490) 2.704 7.028 ( 0.000 2.257 1.490) 2.704 7.320 ( 0.000 3.390 -1.783) 3.831 7.320 ( 0.000 3.390 1.783) 3.831 7.388 ( 0.000 -1.197 -0.866) 1.478 7.388 ( 0.000 -1.197 0.866) 1.478 7.495 ( 0.000 4.113 -3.069) 5.132 7.495 ( 0.000 4.113 3.069) 5.132 7.619 ( 0.000 3.432 -2.248) 4.102 7.619 ( 0.000 3.432 2.248) 4.102 7.760 ( 0.000 -0.918 -2.809) 2.956 7.760 ( 0.000 -0.918 2.809) 2.956 7.932 ( 0.000 0.385 -0.919) 0.996 7.932 ( 0.000 0.385 0.919) 0.996 8.044 ( 0.000 -4.466 -0.706) 4.522 8.044 ( 0.000 -4.466 0.706) 4.522 8.177 ( 0.000 -3.282 -0.222) 3.290 8.177 ( 0.000 -3.282 0.222) 3.290 8.560 ( 0.000 -2.950 -1.519) 3.318 8.560 ( 0.000 -2.950 1.519) 3.318 9.078 ( 0.000 -7.895 -3.826) 8.773 9.078 ( 0.000 -7.895 3.826) 8.773 9.436 ( 0.000 -6.867 -0.349) 6.875 9.436 ( 0.000 -6.867 0.349) 6.875 9.567 ( 0.000 -8.815 -1.254) 8.904 9.567 ( 0.000 -8.815 1.254) 8.904 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( -0.851 14.734 -2.996) 15.060 1.981 ( -0.851 14.734 2.996) 15.060 2.225 ( -2.160 10.567 -1.178) 10.849 2.225 ( -2.160 10.567 1.178) 10.849 2.296 ( -0.685 13.131 -3.294) 13.555 2.296 ( -0.685 13.131 3.294) 13.555 2.503 ( 0.191 11.075 -2.055) 11.265 2.503 ( 0.191 11.075 2.055) 11.265 2.553 ( 0.760 9.208 -3.422) 9.853 2.553 ( 0.760 9.208 3.422) 9.853 2.728 ( -1.500 4.971 -2.602) 5.808 2.728 ( -1.500 4.971 2.602) 5.808 2.903 ( -1.868 3.895 -1.221) 4.489 2.903 ( -1.868 3.895 1.221) 4.489 2.989 ( -0.897 1.094 -4.444) 4.663 2.989 ( -0.897 1.094 4.444) 4.663 3.217 ( -1.326 -1.083 -6.012) 6.251 3.217 ( -1.326 -1.083 6.012) 6.251 3.321 ( 5.039 2.013 -5.652) 7.835 3.321 ( 5.039 2.013 5.652) 7.835 3.606 ( 4.958 -1.396 -5.058) 7.219 3.606 ( 4.958 -1.396 5.058) 7.219 3.779 ( -0.990 -1.751 -4.913) 5.309 3.779 ( -0.990 -1.751 4.913) 5.309 3.923 ( -1.903 -3.153 -4.413) 5.748 3.923 ( -1.903 -3.153 4.413) 5.748 4.026 ( -1.592 -1.220 -5.171) 5.546 4.026 ( -1.592 -1.220 5.171) 5.546 4.193 ( 2.700 5.249 -2.418) 6.379 4.193 ( 2.700 5.249 2.418) 6.379 4.346 ( 1.440 14.193 -4.269) 14.891 4.346 ( 1.440 14.193 4.269) 14.891 4.485 ( -0.920 13.846 -2.904) 14.177 4.485 ( -0.920 13.846 2.904) 14.177 4.629 ( 0.102 7.971 -3.237) 8.604 4.629 ( 0.102 7.971 3.237) 8.604 4.772 ( 0.032 18.935 -2.540) 19.105 4.772 ( 0.032 18.935 2.540) 19.105 5.139 ( -1.063 15.092 -1.922) 15.251 5.139 ( -1.063 15.092 1.922) 15.251 5.831 ( 3.979 -4.091 -0.583) 5.737 5.831 ( 3.979 -4.091 0.583) 5.737 5.977 ( 4.748 -6.436 -2.491) 8.376 5.977 ( 4.748 -6.436 2.491) 8.376 6.227 ( -3.433 1.438 -1.421) 3.984 6.227 ( -3.433 1.438 1.421) 3.984 6.507 ( -4.744 -1.915 -3.526) 6.213 6.507 ( -4.744 -1.915 3.526) 6.213 6.518 ( -1.596 -1.038 -1.166) 2.232 6.518 ( -1.596 -1.038 1.166) 2.232 6.702 ( -3.569 -5.088 -0.706) 6.255 6.702 ( -3.569 -5.088 0.706) 6.255 6.847 ( -0.326 4.450 -1.935) 4.863 6.847 ( -0.326 4.450 1.935) 4.863 6.935 ( -1.091 4.262 -1.466) 4.637 6.935 ( -1.091 4.262 1.466) 4.637 7.009 ( 4.263 3.881 -2.313) 6.212 7.009 ( 4.263 3.881 2.313) 6.212 7.058 ( 1.409 2.479 -1.395) 3.174 7.058 ( 1.409 2.479 1.395) 3.174 7.304 ( -0.370 2.638 -1.267) 2.950 7.304 ( -0.370 2.638 1.267) 2.950 7.426 ( -0.628 2.243 -4.647) 5.198 7.426 ( -0.628 2.243 4.647) 5.198 7.479 ( 2.174 1.184 -3.307) 4.131 7.479 ( 2.174 1.184 3.307) 4.131 7.629 ( 0.586 4.192 -1.497) 4.490 7.629 ( 0.586 4.192 1.497) 4.490 7.785 ( -0.309 0.519 -2.573) 2.643 7.785 ( -0.309 0.519 2.573) 2.643 7.916 ( -0.529 -0.650 -1.794) 1.980 7.916 ( -0.529 -0.650 1.794) 1.980 8.036 ( 0.238 -4.432 -0.921) 4.533 8.036 ( 0.238 -4.432 0.921) 4.533 8.144 ( -2.491 -3.719 -0.867) 4.560 8.144 ( -2.491 -3.719 0.867) 4.560 8.609 ( 3.483 -3.108 -1.636) 4.947 8.609 ( 3.483 -3.108 1.636) 4.947 9.067 ( -0.925 -7.749 -3.020) 8.368 9.067 ( -0.925 -7.749 3.020) 8.368 9.433 ( -0.184 -6.567 -0.388) 6.581 9.433 ( -0.184 -6.567 0.388) 6.581 9.553 ( -1.114 -8.209 -0.818) 8.324 9.553 ( -1.114 -8.209 0.818) 8.324 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 0.000 12.436 -0.000) 12.436 1.982 ( 0.000 12.436 0.000) 12.436 2.170 ( 0.000 10.917 -0.000) 10.917 2.170 ( 0.000 10.917 0.000) 10.917 2.299 ( 0.000 11.794 0.000) 11.794 2.299 ( 0.000 11.794 0.000) 11.794 2.481 ( 0.000 14.750 0.000) 14.750 2.481 ( 0.000 14.750 0.000) 14.750 2.617 ( 0.000 2.561 -0.000) 2.561 2.617 ( -0.000 2.561 0.000) 2.561 2.666 ( 0.000 10.043 -0.000) 10.043 2.666 ( 0.000 10.043 0.000) 10.043 2.892 ( 0.000 4.033 0.000) 4.033 2.892 ( 0.000 4.033 0.000) 4.033 2.988 ( 0.000 2.838 0.000) 2.838 2.988 ( 0.000 2.838 0.000) 2.838 3.198 ( 0.000 -0.498 -0.000) 0.498 3.198 ( 0.000 -0.498 0.000) 0.498 3.369 ( 0.000 3.491 0.000) 3.491 3.369 ( 0.000 3.491 0.000) 3.491 3.711 ( 0.000 -6.982 -0.000) 6.982 3.711 ( 0.000 -6.982 0.000) 6.982 3.758 ( -0.000 -4.873 -0.000) 4.873 3.758 ( 0.000 -4.873 0.000) 4.873 3.871 ( 0.000 1.738 -0.000) 1.738 3.871 ( 0.000 1.738 0.000) 1.738 4.003 ( 0.000 0.676 0.000) 0.676 4.003 ( 0.000 0.676 0.000) 0.676 4.242 ( 0.000 6.790 0.000) 6.790 4.242 ( 0.000 6.790 0.000) 6.790 4.347 ( -0.000 10.763 0.000) 10.763 4.347 ( -0.000 10.763 0.000) 10.763 4.511 ( -0.000 13.097 -0.000) 13.097 4.511 ( 0.000 13.097 0.000) 13.097 4.593 ( 0.000 9.905 -0.000) 9.905 4.593 ( 0.000 9.905 0.000) 9.905 4.781 ( 0.000 19.798 0.000) 19.798 4.781 ( 0.000 19.798 0.000) 19.798 5.124 ( 0.000 14.091 -0.000) 14.091 5.124 ( 0.000 14.091 0.000) 14.091 5.905 ( 0.000 1.293 0.000) 1.293 5.905 ( 0.000 1.293 0.000) 1.293 6.015 ( 0.000 -5.245 0.000) 5.245 6.015 ( 0.000 -5.245 0.000) 5.245 6.273 ( 0.000 -1.542 -0.000) 1.542 6.273 ( 0.000 -1.542 0.000) 1.542 6.302 ( -0.000 -6.462 -0.000) 6.462 6.302 ( -0.000 -6.462 0.000) 6.462 6.591 ( -0.000 -2.201 0.000) 2.201 6.591 ( 0.000 -2.201 0.000) 2.201 6.616 ( 0.000 -2.473 0.000) 2.473 6.616 ( 0.000 -2.473 0.000) 2.473 6.840 ( 0.000 3.343 0.000) 3.343 6.840 ( 0.000 3.343 0.000) 3.343 6.926 ( 0.000 3.742 0.000) 3.742 6.926 ( 0.000 3.742 0.000) 3.742 7.070 ( -0.000 2.547 0.000) 2.547 7.070 ( 0.000 2.547 0.000) 2.547 7.074 ( 0.000 3.863 -0.000) 3.863 7.074 ( -0.000 3.863 0.000) 3.863 7.327 ( 0.000 0.916 -0.000) 0.916 7.327 ( -0.000 0.916 0.000) 0.916 7.360 ( 0.000 4.476 -0.000) 4.476 7.360 ( 0.000 4.476 0.000) 4.476 7.567 ( -0.000 3.934 -0.000) 3.934 7.567 ( -0.000 3.934 0.000) 3.934 7.629 ( 0.000 -0.009 -0.000) 0.009 7.629 ( 0.000 -0.009 0.000) 0.009 7.730 ( 0.000 1.975 0.000) 1.975 7.730 ( 0.000 1.975 0.000) 1.975 7.928 ( 0.000 -0.267 0.000) 0.267 7.928 ( 0.000 -0.267 0.000) 0.267 8.072 ( 0.000 -4.739 -0.000) 4.739 8.072 ( 0.000 -4.739 0.000) 4.739 8.086 ( -0.000 -3.880 0.000) 3.880 8.086 ( -0.000 -3.880 0.000) 3.880 8.655 ( 0.000 -3.414 -0.000) 3.414 8.655 ( 0.000 -3.414 0.000) 3.414 9.053 ( 0.000 -7.534 0.000) 7.534 9.053 ( 0.000 -7.534 0.000) 7.534 9.431 ( 0.000 -6.286 -0.000) 6.286 9.431 ( 0.000 -6.286 0.000) 6.286 9.537 ( 0.000 -7.597 0.000) 7.597 9.537 ( 0.000 -7.597 0.000) 7.597 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 0.000 12.051 -0.943) 12.088 2.272 ( 0.000 12.051 0.943) 12.088 2.406 ( 0.000 6.206 -1.262) 6.333 2.406 ( 0.000 6.206 1.262) 6.333 2.536 ( 0.000 6.454 -0.127) 6.455 2.536 ( 0.000 6.454 0.127) 6.455 2.621 ( 0.000 4.513 -1.590) 4.785 2.621 ( 0.000 4.513 1.590) 4.785 2.737 ( 0.000 5.946 -2.353) 6.395 2.737 ( 0.000 5.946 2.353) 6.395 2.836 ( 0.000 4.587 -1.057) 4.708 2.836 ( 0.000 4.587 1.057) 4.708 2.928 ( 0.000 5.417 -1.276) 5.565 2.928 ( 0.000 5.417 1.276) 5.565 3.056 ( 0.000 -1.679 -1.821) 2.476 3.056 ( 0.000 -1.679 1.821) 2.476 3.118 ( 0.000 -8.283 -3.387) 8.948 3.118 ( 0.000 -8.283 3.387) 8.948 3.285 ( 0.000 5.291 -0.076) 5.292 3.285 ( 0.000 5.291 0.076) 5.292 3.557 ( 0.000 -2.318 -2.770) 3.612 3.557 ( 0.000 -2.318 2.770) 3.612 3.745 ( 0.000 -9.376 -1.987) 9.584 3.745 ( 0.000 -9.376 1.987) 9.584 3.826 ( 0.000 1.336 -2.401) 2.748 3.826 ( 0.000 1.336 2.401) 2.748 4.033 ( 0.000 1.747 -3.128) 3.583 4.033 ( 0.000 1.747 3.128) 3.583 4.089 ( 0.000 -5.164 -2.538) 5.754 4.089 ( 0.000 -5.164 2.538) 5.754 4.534 ( 0.000 -0.768 -0.383) 0.858 4.534 ( 0.000 -0.768 0.383) 0.858 4.716 ( 0.000 7.923 -1.680) 8.099 4.716 ( 0.000 7.923 1.680) 8.099 4.873 ( 0.000 15.076 -1.856) 15.190 4.873 ( 0.000 15.076 1.856) 15.190 5.140 ( 0.000 18.915 -2.267) 19.050 5.140 ( 0.000 18.915 2.267) 19.050 5.442 ( 0.000 10.602 -3.448) 11.148 5.442 ( 0.000 10.602 3.448) 11.148 5.711 ( 0.000 0.005 -1.530) 1.530 5.711 ( 0.000 0.005 1.530) 1.530 5.793 ( 0.000 -4.681 -0.997) 4.786 5.793 ( 0.000 -4.681 0.997) 4.786 6.388 ( 0.000 5.782 -1.946) 6.101 6.388 ( 0.000 5.782 1.946) 6.101 6.461 ( 0.000 -0.536 -0.739) 0.913 6.461 ( 0.000 -0.536 0.739) 0.913 6.622 ( 0.000 -1.288 -1.008) 1.636 6.622 ( 0.000 -1.288 1.008) 1.636 6.653 ( 0.000 -1.143 -0.898) 1.454 6.653 ( 0.000 -1.143 0.898) 1.454 6.919 ( 0.000 2.648 -0.488) 2.692 6.919 ( 0.000 2.648 0.488) 2.692 7.026 ( 0.000 2.658 -0.503) 2.705 7.026 ( 0.000 2.658 0.503) 2.705 7.041 ( 0.000 4.031 -0.253) 4.039 7.041 ( 0.000 4.031 0.253) 4.039 7.071 ( 0.000 1.652 -1.339) 2.127 7.071 ( 0.000 1.652 1.339) 2.127 7.310 ( 0.000 -1.640 -0.822) 1.835 7.310 ( 0.000 -1.640 0.822) 1.835 7.393 ( 0.000 -0.314 -0.134) 0.342 7.393 ( 0.000 -0.314 0.134) 0.342 7.561 ( 0.000 2.548 -3.576) 4.391 7.561 ( 0.000 2.548 3.576) 4.391 7.666 ( 0.000 1.596 -3.541) 3.884 7.666 ( 0.000 1.596 3.541) 3.884 7.748 ( 0.000 -0.150 -2.334) 2.339 7.748 ( 0.000 -0.150 2.334) 2.339 7.943 ( 0.000 0.643 -0.737) 0.978 7.943 ( 0.000 0.643 0.737) 0.978 7.980 ( 0.000 -2.048 -1.320) 2.437 7.980 ( 0.000 -2.048 1.320) 2.437 8.123 ( 0.000 -2.908 -0.631) 2.975 8.123 ( 0.000 -2.908 0.631) 2.975 8.520 ( 0.000 -0.944 -2.248) 2.438 8.520 ( 0.000 -0.944 2.248) 2.438 8.898 ( 0.000 -9.968 -0.109) 9.969 8.898 ( 0.000 -9.968 0.109) 9.969 9.342 ( 0.000 -3.067 -0.750) 3.157 9.342 ( 0.000 -3.067 0.750) 3.157 9.426 ( 0.000 -5.764 -1.547) 5.968 9.426 ( 0.000 -5.764 1.547) 5.968 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.237 ( -2.368 11.473 -0.687) 11.735 2.237 ( -2.368 11.473 0.687) 11.735 2.380 ( -2.225 5.941 -2.556) 6.840 2.380 ( -2.225 5.941 2.556) 6.840 2.497 ( -1.854 6.928 -0.640) 7.200 2.497 ( -1.854 6.928 0.640) 7.200 2.627 ( 0.468 3.557 -0.409) 3.610 2.627 ( 0.468 3.557 0.409) 3.610 2.758 ( 0.078 8.573 -0.578) 8.593 2.758 ( 0.078 8.573 0.578) 8.593 2.855 ( 1.731 6.612 -0.489) 6.853 2.855 ( 1.731 6.612 0.489) 6.853 2.959 ( 0.924 2.057 -0.948) 2.446 2.959 ( 0.924 2.057 0.948) 2.446 3.011 ( -1.170 1.568 -2.453) 3.137 3.011 ( -1.170 1.568 2.453) 3.137 3.123 ( 0.861 -6.741 -5.022) 8.450 3.123 ( 0.861 -6.741 5.022) 8.450 3.358 ( 4.447 1.689 -2.870) 5.556 3.358 ( 4.447 1.689 2.870) 5.556 3.536 ( -0.775 -3.982 -7.306) 8.357 3.536 ( -0.775 -3.982 7.306) 8.357 3.709 ( -3.454 -6.595 -3.632) 8.283 3.709 ( -3.454 -6.595 3.632) 8.283 3.873 ( 3.216 1.150 -1.596) 3.770 3.873 ( 3.216 1.150 1.596) 3.770 4.012 ( -1.212 0.573 -2.433) 2.778 4.012 ( -1.212 0.573 2.433) 2.778 4.137 ( 4.237 -5.044 -2.561) 7.068 4.137 ( 4.237 -5.044 2.561) 7.068 4.456 ( -5.974 -3.163 -0.860) 6.814 4.456 ( -5.974 -3.163 0.860) 6.814 4.766 ( 3.517 11.035 -1.208) 11.645 4.766 ( 3.517 11.035 1.208) 11.645 4.872 ( -0.531 13.641 -1.674) 13.754 4.872 ( -0.531 13.641 1.674) 13.754 5.165 ( 1.913 19.240 -1.598) 19.400 5.165 ( 1.913 19.240 1.598) 19.400 5.419 ( -1.796 11.230 -2.652) 11.677 5.419 ( -1.796 11.230 2.652) 11.677 5.787 ( 6.889 0.167 -1.125) 6.983 5.787 ( 6.889 0.167 1.125) 6.983 5.875 ( 6.826 -3.709 -1.462) 7.905 5.875 ( 6.826 -3.709 1.462) 7.905 6.292 ( -7.149 4.615 -1.514) 8.643 6.292 ( -7.149 4.615 1.514) 8.643 6.470 ( -7.548 -1.937 -1.561) 7.948 6.470 ( -7.548 -1.937 1.561) 7.948 6.511 ( -1.641 0.546 -0.703) 1.866 6.511 ( -1.641 0.546 0.703) 1.866 6.616 ( -2.563 -3.047 -1.038) 4.115 6.616 ( -2.563 -3.047 1.038) 4.115 6.920 ( -0.163 2.992 -0.782) 3.097 6.920 ( -0.163 2.992 0.782) 3.097 7.003 ( -1.715 2.929 -1.987) 3.933 7.003 ( -1.715 2.929 1.987) 3.933 7.076 ( 2.884 2.519 -4.754) 6.104 7.076 ( 2.884 2.519 4.754) 6.104 7.099 ( 1.833 1.844 -0.666) 2.683 7.099 ( 1.833 1.844 0.666) 2.683 7.321 ( 0.771 0.255 -0.517) 0.962 7.321 ( 0.771 0.255 0.517) 0.962 7.442 ( 3.943 -0.342 -1.046) 4.094 7.442 ( 3.943 -0.342 1.046) 4.094 7.510 ( -2.631 1.337 -3.352) 4.466 7.510 ( -2.631 1.337 3.352) 4.466 7.697 ( 1.464 2.949 -1.703) 3.707 7.697 ( 1.464 2.949 1.703) 3.707 7.800 ( 1.376 1.051 -3.547) 3.948 7.800 ( 1.376 1.051 3.547) 3.948 7.889 ( -2.687 -1.910 -1.726) 3.721 7.889 ( -2.687 -1.910 1.726) 3.721 7.976 ( 0.267 -1.777 -0.691) 1.925 7.976 ( 0.267 -1.777 0.691) 1.925 8.081 ( -3.071 -3.235 -1.208) 4.621 8.081 ( -3.071 -3.235 1.208) 4.621 8.570 ( 3.388 -0.844 -2.036) 4.041 8.570 ( 3.388 -0.844 2.036) 4.041 8.891 ( -0.580 -9.621 -0.298) 9.643 8.891 ( -0.580 -9.621 0.298) 9.643 9.345 ( 0.255 -2.868 -0.637) 2.949 9.345 ( 0.255 -2.868 0.637) 2.949 9.420 ( -0.521 -5.483 -1.215) 5.640 9.420 ( -0.521 -5.483 1.215) 5.640 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 0.000 10.380 -0.000) 10.380 2.207 ( 0.000 10.380 0.000) 10.380 2.348 ( 0.000 6.963 0.000) 6.963 2.348 ( 0.000 6.963 0.000) 6.963 2.480 ( 0.000 7.204 -0.000) 7.204 2.480 ( 0.000 7.204 0.000) 7.204 2.630 ( 0.000 3.139 -0.000) 3.139 2.630 ( 0.000 3.139 0.000) 3.139 2.754 ( 0.000 8.143 0.000) 8.143 2.754 ( 0.000 8.143 0.000) 8.143 2.872 ( 0.000 9.044 -0.000) 9.044 2.872 ( 0.000 9.044 0.000) 9.044 2.965 ( -0.000 3.831 0.000) 3.831 2.965 ( 0.000 3.831 0.000) 3.831 3.009 ( 0.000 -1.261 0.000) 1.261 3.009 ( 0.000 -1.261 0.000) 1.261 3.144 ( 0.000 -4.365 -0.000) 4.365 3.144 ( 0.000 -4.365 0.000) 4.365 3.407 ( 0.000 0.769 0.000) 0.769 3.407 ( 0.000 0.769 0.000) 0.769 3.545 ( 0.000 -7.548 -0.000) 7.548 3.545 ( 0.000 -7.548 0.000) 7.548 3.649 ( 0.000 -4.833 0.000) 4.833 3.649 ( 0.000 -4.833 0.000) 4.833 3.909 ( 0.000 3.438 0.000) 3.438 3.909 ( 0.000 3.438 0.000) 3.438 3.998 ( 0.000 -0.362 0.000) 0.362 3.998 ( 0.000 -0.362 0.000) 0.362 4.226 ( 0.000 -5.080 0.000) 5.080 4.226 ( 0.000 -5.080 0.000) 5.080 4.350 ( 0.000 -5.446 -0.000) 5.446 4.350 ( 0.000 -5.446 0.000) 5.446 4.829 ( -0.000 13.848 -0.000) 13.848 4.829 ( 0.000 13.848 0.000) 13.848 4.844 ( 0.000 11.789 -0.000) 11.789 4.844 ( 0.000 11.789 0.000) 11.789 5.192 ( 0.000 19.612 0.000) 19.612 5.192 ( 0.000 19.612 0.000) 19.612 5.393 ( 0.000 11.420 -0.000) 11.420 5.393 ( 0.000 11.420 0.000) 11.420 5.945 ( -0.000 2.339 0.000) 2.339 5.945 ( 0.000 2.339 0.000) 2.339 5.954 ( -0.000 -0.642 -0.000) 0.642 5.954 ( 0.000 -0.642 -0.000) 0.642 6.212 ( 0.000 -2.157 0.000) 2.157 6.212 ( 0.000 -2.157 0.000) 2.157 6.264 ( -0.000 0.213 0.000) 0.213 6.264 ( -0.000 0.213 0.000) 0.213 6.554 ( -0.000 -1.531 -0.000) 1.531 6.554 ( -0.000 -1.531 0.000) 1.531 6.558 ( -0.000 -2.543 -0.000) 2.543 6.558 ( 0.000 -2.543 0.000) 2.543 6.917 ( 0.000 4.091 -0.000) 4.091 6.917 ( 0.000 4.091 0.000) 4.091 6.981 ( 0.000 2.081 0.000) 2.081 6.981 ( 0.000 2.081 0.000) 2.081 7.106 ( 0.000 1.291 0.000) 1.291 7.106 ( 0.000 1.291 0.000) 1.291 7.130 ( 0.000 1.659 -0.000) 1.659 7.130 ( 0.000 1.659 -0.000) 1.659 7.353 ( 0.000 1.989 -0.000) 1.989 7.353 ( 0.000 1.989 0.000) 1.989 7.412 ( 0.000 1.305 0.000) 1.305 7.412 ( 0.000 1.305 0.000) 1.305 7.612 ( -0.000 -1.202 -0.000) 1.202 7.612 ( -0.000 -1.202 0.000) 1.202 7.629 ( 0.000 2.162 -0.000) 2.162 7.629 ( 0.000 2.162 0.000) 2.162 7.772 ( 0.000 2.419 -0.000) 2.419 7.772 ( 0.000 2.419 0.000) 2.419 7.916 ( 0.000 -1.002 -0.000) 1.002 7.916 ( 0.000 -1.002 0.000) 1.002 7.996 ( 0.000 -3.208 -0.000) 3.208 7.996 ( 0.000 -3.208 0.000) 3.208 8.019 ( -0.000 -3.166 -0.000) 3.166 8.019 ( -0.000 -3.166 0.000) 3.166 8.614 ( 0.000 -0.903 0.000) 0.903 8.614 ( 0.000 -0.903 0.000) 0.903 8.882 ( 0.000 -9.257 0.000) 9.257 8.882 ( 0.000 -9.257 0.000) 9.257 9.349 ( 0.000 -2.670 -0.000) 2.670 9.349 ( 0.000 -2.670 0.000) 2.670 9.412 ( 0.000 -5.203 0.000) 5.203 9.412 ( 0.000 -5.203 0.000) 5.203 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 0.000 5.323 -0.538) 5.350 2.451 ( 0.000 5.323 0.538) 5.350 2.490 ( 0.000 1.959 -0.761) 2.102 2.490 ( 0.000 1.959 0.761) 2.102 2.615 ( 0.000 4.731 -0.959) 4.828 2.615 ( 0.000 4.731 0.959) 4.828 2.664 ( 0.000 0.154 -1.098) 1.108 2.664 ( 0.000 0.154 1.098) 1.108 2.721 ( 0.000 -3.738 -2.094) 4.284 2.721 ( 0.000 -3.738 2.094) 4.284 2.916 ( 0.000 -6.212 -0.871) 6.273 2.916 ( 0.000 -6.212 0.871) 6.273 2.988 ( 0.000 5.376 -0.215) 5.380 2.988 ( 0.000 5.376 0.215) 5.380 3.037 ( 0.000 0.964 -0.029) 0.965 3.037 ( 0.000 0.964 0.029) 0.965 3.103 ( 0.000 6.044 -0.366) 6.055 3.103 ( 0.000 6.044 0.366) 6.055 3.334 ( 0.000 -2.647 -2.386) 3.564 3.334 ( 0.000 -2.647 2.386) 3.564 3.526 ( 0.000 1.885 -1.817) 2.619 3.526 ( 0.000 1.885 1.817) 2.619 3.602 ( 0.000 -4.732 -0.313) 4.742 3.602 ( 0.000 -4.732 0.313) 4.742 3.811 ( 0.000 -2.311 -2.142) 3.151 3.811 ( 0.000 -2.311 2.142) 3.151 4.016 ( 0.000 -1.630 -0.618) 1.743 4.016 ( 0.000 -1.630 0.618) 1.743 4.136 ( 0.000 6.519 -1.414) 6.671 4.136 ( 0.000 6.519 1.414) 6.671 4.431 ( 0.000 -6.674 -0.996) 6.748 4.431 ( 0.000 -6.674 0.996) 6.748 4.815 ( 0.000 2.292 -0.113) 2.295 4.815 ( 0.000 2.292 0.113) 2.295 5.067 ( 0.000 4.835 -0.053) 4.835 5.067 ( 0.000 4.835 0.053) 4.835 5.432 ( 0.000 9.615 -1.977) 9.817 5.432 ( 0.000 9.615 1.977) 9.817 5.530 ( 0.000 0.027 -2.039) 2.040 5.530 ( 0.000 0.027 2.039) 2.040 5.734 ( 0.000 -0.720 -1.469) 1.635 5.734 ( 0.000 -0.720 1.469) 1.635 5.766 ( 0.000 2.082 -0.617) 2.171 5.766 ( 0.000 2.082 0.617) 2.171 6.452 ( 0.000 -0.130 -0.324) 0.349 6.452 ( 0.000 -0.130 0.324) 0.349 6.468 ( 0.000 1.506 -1.199) 1.925 6.468 ( 0.000 1.506 1.199) 1.925 6.612 ( 0.000 0.832 -1.216) 1.474 6.612 ( 0.000 0.832 1.216) 1.474 6.669 ( 0.000 1.015 -0.611) 1.185 6.669 ( 0.000 1.015 0.611) 1.185 6.954 ( 0.000 0.957 -0.461) 1.063 6.954 ( 0.000 0.957 0.461) 1.063 7.060 ( 0.000 1.057 -1.442) 1.788 7.060 ( 0.000 1.057 1.442) 1.788 7.083 ( 0.000 0.208 -1.665) 1.678 7.083 ( 0.000 0.208 1.665) 1.678 7.108 ( 0.000 1.771 -0.436) 1.824 7.108 ( 0.000 1.771 0.436) 1.824 7.305 ( 0.000 1.438 -1.203) 1.875 7.305 ( 0.000 1.438 1.203) 1.875 7.362 ( 0.000 -2.518 -0.653) 2.601 7.362 ( 0.000 -2.518 0.653) 2.601 7.595 ( 0.000 0.944 -1.588) 1.848 7.595 ( 0.000 0.944 1.588) 1.848 7.685 ( 0.000 0.366 -2.305) 2.334 7.685 ( 0.000 0.366 2.305) 2.334 7.752 ( 0.000 0.301 -1.463) 1.493 7.752 ( 0.000 0.301 1.463) 1.493 7.926 ( 0.000 -1.296 -0.910) 1.583 7.926 ( 0.000 -1.296 0.910) 1.583 7.995 ( 0.000 2.710 -0.628) 2.782 7.995 ( 0.000 2.710 0.628) 2.782 8.059 ( 0.000 -3.533 -1.160) 3.719 8.059 ( 0.000 -3.533 1.160) 3.719 8.529 ( 0.000 1.558 -1.715) 2.317 8.529 ( 0.000 1.558 1.715) 2.317 8.726 ( 0.000 -6.340 -1.252) 6.462 8.726 ( 0.000 -6.340 1.252) 6.462 9.307 ( 0.000 -0.733 -0.376) 0.824 9.307 ( 0.000 -0.733 0.376) 0.824 9.347 ( 0.000 -2.237 -0.680) 2.338 9.347 ( 0.000 -2.237 0.680) 2.338 ======================= Grid point 192 (62/63) ======================= q-point: ( 0.25 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( -3.077 5.574 -0.631) 6.398 2.410 ( -3.077 5.574 0.631) 6.398 2.452 ( -2.173 1.238 -1.478) 2.905 2.452 ( -2.173 1.238 1.478) 2.905 2.607 ( 0.089 5.985 -0.402) 5.999 2.607 ( 0.089 5.985 0.402) 5.999 2.696 ( 0.981 2.943 -2.214) 3.811 2.696 ( 0.981 2.943 2.214) 3.811 2.752 ( 2.348 -5.861 -0.678) 6.350 2.752 ( 2.348 -5.861 0.678) 6.350 2.887 ( -1.614 -4.896 -3.386) 6.167 2.887 ( -1.614 -4.896 3.386) 6.167 2.997 ( 0.504 3.334 -0.589) 3.422 2.997 ( 0.504 3.334 0.589) 3.422 3.032 ( -0.292 -0.412 -0.585) 0.773 3.032 ( -0.292 -0.412 0.585) 0.773 3.145 ( 2.696 8.434 -3.530) 9.532 3.145 ( 2.696 8.434 3.530) 9.532 3.339 ( 0.887 -5.406 -4.396) 7.024 3.339 ( 0.887 -5.406 4.396) 7.024 3.514 ( -0.978 3.054 -1.337) 3.474 3.514 ( -0.978 3.054 1.337) 3.474 3.596 ( -1.095 -4.574 -1.124) 4.836 3.596 ( -1.095 -4.574 1.124) 4.836 3.882 ( 6.147 -0.733 -0.711) 6.231 3.882 ( 6.147 -0.733 0.711) 6.231 4.036 ( 1.692 -1.505 -0.750) 2.385 4.036 ( 1.692 -1.505 0.750) 2.385 4.111 ( -2.005 5.527 -0.803) 5.934 4.111 ( -2.005 5.527 0.803) 5.934 4.330 ( -7.515 -7.682 -0.297) 10.751 4.330 ( -7.515 -7.682 0.297) 10.751 4.897 ( 5.595 3.020 -0.771) 6.404 4.897 ( 5.595 3.020 0.771) 6.404 5.051 ( -1.553 4.458 -0.293) 4.730 5.051 ( -1.553 4.458 0.293) 4.730 5.450 ( 1.509 8.865 -1.776) 9.166 5.450 ( 1.509 8.865 1.776) 9.166 5.541 ( 0.127 1.831 -2.068) 2.765 5.541 ( 0.127 1.831 2.068) 2.765 5.815 ( 7.311 1.462 -1.579) 7.621 5.815 ( 7.311 1.462 1.579) 7.621 5.838 ( 7.127 -0.584 -1.213) 7.252 5.838 ( 7.127 -0.584 1.213) 7.252 6.376 ( -7.669 3.426 -1.233) 8.490 6.376 ( -7.669 3.426 1.233) 8.490 6.428 ( -6.939 -2.311 -0.227) 7.318 6.428 ( -6.939 -2.311 0.227) 7.318 6.534 ( -3.365 1.231 -0.420) 3.608 6.534 ( -3.365 1.231 0.420) 3.608 6.588 ( -4.203 -0.341 -0.835) 4.299 6.588 ( -4.203 -0.341 0.835) 4.299 6.962 ( 0.867 1.213 -0.107) 1.495 6.962 ( 0.867 1.213 0.107) 1.495 7.051 ( -2.152 1.806 -2.406) 3.699 7.051 ( -2.152 1.806 2.406) 3.699 7.094 ( 1.731 -0.118 -3.188) 3.630 7.094 ( 1.731 -0.118 3.188) 3.630 7.128 ( 1.307 0.731 -0.847) 1.721 7.128 ( 1.307 0.731 0.847) 1.721 7.342 ( 2.172 1.835 -0.429) 2.876 7.342 ( 2.172 1.835 0.429) 2.876 7.419 ( 6.105 -1.690 -0.514) 6.355 7.419 ( 6.105 -1.690 0.514) 6.355 7.527 ( -4.222 0.454 -1.355) 4.457 7.527 ( -4.222 0.454 1.355) 4.457 7.741 ( 3.254 1.277 -2.186) 4.123 7.741 ( 3.254 1.277 2.186) 4.123 7.817 ( 3.372 0.590 -4.166) 5.391 7.817 ( 3.372 0.590 4.166) 5.391 7.857 ( -5.982 -1.157 -1.887) 6.379 7.857 ( -5.982 -1.157 1.887) 6.379 7.965 ( -1.187 0.747 -1.863) 2.332 7.965 ( -1.187 0.747 1.863) 2.332 8.017 ( -2.850 -3.043 -1.974) 4.613 8.017 ( -2.850 -3.043 1.974) 4.613 8.582 ( 3.510 1.891 -1.444) 4.240 8.582 ( 3.510 1.891 1.444) 4.240 8.724 ( -0.226 -6.434 -0.908) 6.502 8.724 ( -0.226 -6.434 0.908) 6.502 9.312 ( 0.438 -0.639 -0.389) 0.866 9.312 ( 0.438 -0.639 0.389) 0.866 9.343 ( -0.298 -2.208 -0.623) 2.314 9.343 ( -0.298 -2.208 0.623) 2.314 ======================= Grid point 194 (63/63) ======================= q-point: (-0.50 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 0.000 5.991 0.000) 5.991 2.371 ( 0.000 5.991 0.000) 5.991 2.424 ( 0.000 0.649 0.000) 0.649 2.424 ( 0.000 0.649 0.000) 0.649 2.609 ( 0.000 6.883 -0.000) 6.883 2.609 ( 0.000 6.883 0.000) 6.883 2.706 ( 0.000 3.171 -0.000) 3.171 2.706 ( 0.000 3.171 0.000) 3.171 2.780 ( 0.000 -3.290 0.000) 3.290 2.780 ( 0.000 -3.290 0.000) 3.290 2.871 ( 0.000 -6.607 -0.000) 6.607 2.871 ( 0.000 -6.607 0.000) 6.607 3.000 ( 0.000 1.742 0.000) 1.742 3.000 ( 0.000 1.742 0.000) 1.742 3.029 ( 0.000 -0.542 -0.000) 0.542 3.029 ( 0.000 -0.542 0.000) 0.542 3.180 ( 0.000 9.448 -0.000) 9.448 3.180 ( 0.000 9.448 0.000) 9.448 3.356 ( 0.000 -7.308 -0.000) 7.308 3.356 ( 0.000 -7.308 0.000) 7.308 3.500 ( 0.000 3.234 -0.000) 3.234 3.500 ( 0.000 3.234 0.000) 3.234 3.574 ( 0.000 -3.544 0.000) 3.544 3.574 ( 0.000 -3.544 0.000) 3.544 4.013 ( 0.000 2.281 -0.000) 2.281 4.013 ( 0.000 2.281 0.000) 2.281 4.015 ( -0.000 6.572 -0.000) 6.572 4.015 ( -0.000 6.572 0.000) 6.572 4.114 ( -0.000 -4.758 0.000) 4.758 4.114 ( 0.000 -4.758 0.000) 4.758 4.201 ( 0.000 -8.866 0.000) 8.866 4.201 ( 0.000 -8.866 0.000) 8.866 4.997 ( -0.000 3.906 -0.000) 3.906 4.997 ( -0.000 3.906 0.000) 3.906 4.999 ( 0.000 3.897 -0.000) 3.897 4.999 ( 0.000 3.897 0.000) 3.897 5.477 ( 0.000 8.752 0.000) 8.752 5.477 ( 0.000 8.752 0.000) 8.752 5.531 ( 0.000 2.581 0.000) 2.581 5.531 ( 0.000 2.581 0.000) 2.581 5.969 ( -0.000 1.102 0.000) 1.102 5.969 ( 0.000 1.102 0.000) 1.102 5.974 ( 0.000 0.570 -0.000) 0.570 5.974 ( 0.000 0.570 0.000) 0.570 6.221 ( 0.000 2.195 0.000) 2.195 6.221 ( 0.000 2.195 0.000) 2.195 6.258 ( 0.000 -1.160 0.000) 1.160 6.258 ( 0.000 -1.160 0.000) 1.160 6.531 ( -0.000 -0.393 -0.000) 0.393 6.531 ( -0.000 -0.393 0.000) 0.393 6.533 ( 0.000 -0.593 -0.000) 0.593 6.533 ( 0.000 -0.593 0.000) 0.593 6.987 ( 0.000 2.689 -0.000) 2.689 6.987 ( 0.000 2.689 0.000) 2.689 7.008 ( 0.000 0.457 0.000) 0.457 7.008 ( 0.000 0.457 0.000) 0.457 7.123 ( -0.000 0.636 0.000) 0.636 7.123 ( 0.000 0.636 0.000) 0.636 7.137 ( -0.000 -0.608 -0.000) 0.608 7.137 ( 0.000 -0.608 -0.000) 0.608 7.402 ( 0.000 2.428 0.000) 2.428 7.402 ( 0.000 2.428 0.000) 2.428 7.424 ( -0.000 0.010 0.000) 0.010 7.424 ( 0.000 0.010 0.000) 0.010 7.603 ( 0.000 0.791 -0.000) 0.791 7.603 ( 0.000 0.791 0.000) 0.791 7.636 ( 0.000 -1.464 -0.000) 1.464 7.636 ( 0.000 -1.464 0.000) 1.464 7.827 ( 0.000 3.124 -0.000) 3.124 7.827 ( 0.000 3.124 0.000) 3.124 7.884 ( 0.000 -2.414 -0.000) 2.414 7.884 ( 0.000 -2.414 0.000) 2.414 7.953 ( 0.000 -0.862 -0.000) 0.862 7.953 ( 0.000 -0.862 0.000) 0.862 7.967 ( -0.000 -1.983 -0.000) 1.983 7.967 ( 0.000 -1.983 0.000) 1.983 8.627 ( 0.000 2.556 0.000) 2.556 8.627 ( 0.000 2.556 0.000) 2.556 8.720 ( 0.000 -6.911 0.000) 6.911 8.720 ( 0.000 -6.911 0.000) 6.911 9.319 ( -0.000 -0.364 -0.000) 0.364 9.319 ( 0.000 -0.364 0.000) 0.364 9.338 ( 0.000 -2.360 0.000) 2.360 9.338 ( 0.000 -2.360 0.000) 2.360 =================== 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 3/17472 10.0 443.679 1145.707 996.708 0.000 0.000 0.000 3/17472 20.0 80.543 238.719 163.205 0.000 0.000 0.000 3/17472 30.0 27.719 90.771 55.572 0.000 0.000 0.000 3/17472 40.0 14.576 51.343 28.852 0.000 0.000 0.000 3/17472 50.0 9.445 34.634 18.413 0.000 0.000 0.000 3/17472 60.0 6.854 25.661 13.146 0.000 0.000 0.000 3/17472 70.0 5.338 20.196 10.072 0.000 0.000 0.000 3/17472 80.0 4.362 16.585 8.104 0.000 0.000 0.000 3/17472 90.0 3.688 14.054 6.756 0.000 0.000 0.000 3/17472 100.0 3.199 12.195 5.786 0.000 0.000 0.000 3/17472 110.0 2.828 10.777 5.058 0.000 0.000 0.000 3/17472 120.0 2.537 9.662 4.495 0.000 0.000 0.000 3/17472 130.0 2.303 8.763 4.046 0.000 0.000 0.000 3/17472 140.0 2.111 8.023 3.681 0.000 0.000 0.000 3/17472 150.0 1.950 7.403 3.378 0.000 0.000 0.000 3/17472 160.0 1.812 6.875 3.122 0.000 0.000 0.000 3/17472 170.0 1.694 6.420 2.904 0.000 0.000 0.000 3/17472 180.0 1.591 6.024 2.716 0.000 0.000 0.000 3/17472 190.0 1.500 5.676 2.551 0.000 0.000 0.000 3/17472 200.0 1.419 5.367 2.406 0.000 0.000 0.000 3/17472 210.0 1.347 5.091 2.277 0.000 0.000 0.000 3/17472 220.0 1.282 4.843 2.161 0.000 0.000 0.000 3/17472 230.0 1.224 4.618 2.057 0.000 0.000 0.000 3/17472 240.0 1.170 4.414 1.963 0.000 0.000 0.000 3/17472 250.0 1.121 4.228 1.877 0.000 0.000 0.000 3/17472 260.0 1.076 4.057 1.799 0.000 0.000 0.000 3/17472 270.0 1.035 3.900 1.727 0.000 0.000 0.000 3/17472 280.0 0.997 3.755 1.661 0.000 0.000 0.000 3/17472 290.0 0.961 3.620 1.600 0.000 0.000 0.000 3/17472 300.0 0.929 3.495 1.544 0.000 0.000 0.000 3/17472 310.0 0.898 3.379 1.491 0.000 0.000 0.000 3/17472 320.0 0.869 3.270 1.442 0.000 0.000 0.000 3/17472 330.0 0.842 3.168 1.396 0.000 0.000 0.000 3/17472 340.0 0.817 3.072 1.353 0.000 0.000 0.000 3/17472 350.0 0.793 2.982 1.312 0.000 0.000 0.000 3/17472 360.0 0.771 2.897 1.274 0.000 0.000 0.000 3/17472 370.0 0.750 2.817 1.238 0.000 0.000 0.000 3/17472 380.0 0.730 2.741 1.205 0.000 0.000 0.000 3/17472 390.0 0.711 2.670 1.173 0.000 0.000 0.000 3/17472 400.0 0.693 2.602 1.142 0.000 0.000 0.000 3/17472 410.0 0.675 2.537 1.113 0.000 0.000 0.000 3/17472 420.0 0.659 2.476 1.086 0.000 0.000 0.000 3/17472 430.0 0.644 2.417 1.060 0.000 0.000 0.000 3/17472 440.0 0.629 2.361 1.035 0.000 0.000 0.000 3/17472 450.0 0.615 2.308 1.012 0.000 0.000 0.000 3/17472 460.0 0.601 2.257 0.989 0.000 0.000 0.000 3/17472 470.0 0.588 2.209 0.967 0.000 0.000 0.000 3/17472 480.0 0.576 2.162 0.947 0.000 0.000 0.000 3/17472 490.0 0.564 2.117 0.927 0.000 0.000 0.000 3/17472 500.0 0.553 2.075 0.908 0.000 0.000 0.000 3/17472 510.0 0.542 2.033 0.890 0.000 0.000 0.000 3/17472 520.0 0.531 1.994 0.873 0.000 0.000 0.000 3/17472 530.0 0.521 1.956 0.856 0.000 0.000 0.000 3/17472 540.0 0.512 1.919 0.840 0.000 0.000 0.000 3/17472 550.0 0.502 1.884 0.824 0.000 0.000 0.000 3/17472 560.0 0.493 1.850 0.809 0.000 0.000 0.000 3/17472 570.0 0.485 1.817 0.795 0.000 0.000 0.000 3/17472 580.0 0.476 1.786 0.781 0.000 0.000 0.000 3/17472 590.0 0.468 1.755 0.767 0.000 0.000 0.000 3/17472 600.0 0.460 1.726 0.754 0.000 0.000 0.000 3/17472 610.0 0.453 1.697 0.742 0.000 0.000 0.000 3/17472 620.0 0.445 1.670 0.730 0.000 0.000 0.000 3/17472 630.0 0.438 1.643 0.718 0.000 0.000 0.000 3/17472 640.0 0.431 1.617 0.707 0.000 0.000 0.000 3/17472 650.0 0.425 1.592 0.696 0.000 0.000 0.000 3/17472 660.0 0.418 1.568 0.685 0.000 0.000 0.000 3/17472 670.0 0.412 1.545 0.675 0.000 0.000 0.000 3/17472 680.0 0.406 1.522 0.664 0.000 0.000 0.000 3/17472 690.0 0.400 1.500 0.655 0.000 0.000 0.000 3/17472 700.0 0.394 1.478 0.645 0.000 0.000 0.000 3/17472 710.0 0.389 1.457 0.636 0.000 0.000 0.000 3/17472 720.0 0.383 1.437 0.627 0.000 0.000 0.000 3/17472 730.0 0.378 1.417 0.618 0.000 0.000 0.000 3/17472 740.0 0.373 1.398 0.610 0.000 0.000 0.000 3/17472 750.0 0.368 1.379 0.602 0.000 0.000 0.000 3/17472 760.0 0.363 1.361 0.594 0.000 0.000 0.000 3/17472 770.0 0.358 1.343 0.586 0.000 0.000 0.000 3/17472 780.0 0.354 1.326 0.579 0.000 0.000 0.000 3/17472 790.0 0.349 1.309 0.571 0.000 0.000 0.000 3/17472 800.0 0.345 1.293 0.564 0.000 0.000 0.000 3/17472 810.0 0.341 1.277 0.557 0.000 0.000 0.000 3/17472 820.0 0.336 1.261 0.550 0.000 0.000 0.000 3/17472 830.0 0.332 1.246 0.543 0.000 0.000 0.000 3/17472 840.0 0.328 1.231 0.537 0.000 0.000 0.000 3/17472 850.0 0.325 1.216 0.531 0.000 0.000 0.000 3/17472 860.0 0.321 1.202 0.524 0.000 0.000 0.000 3/17472 870.0 0.317 1.188 0.518 0.000 0.000 0.000 3/17472 880.0 0.314 1.175 0.512 0.000 0.000 0.000 3/17472 890.0 0.310 1.161 0.507 0.000 0.000 0.000 3/17472 900.0 0.307 1.149 0.501 0.000 0.000 0.000 3/17472 910.0 0.303 1.136 0.495 0.000 0.000 0.000 3/17472 920.0 0.300 1.123 0.490 0.000 0.000 0.000 3/17472 930.0 0.297 1.111 0.485 0.000 0.000 0.000 3/17472 940.0 0.293 1.100 0.479 0.000 0.000 0.000 3/17472 950.0 0.290 1.088 0.474 0.000 0.000 0.000 3/17472 960.0 0.287 1.077 0.469 0.000 0.000 0.000 3/17472 970.0 0.284 1.065 0.465 0.000 0.000 0.000 3/17472 980.0 0.281 1.055 0.460 0.000 0.000 0.000 3/17472 990.0 0.279 1.044 0.455 0.000 0.000 0.000 3/17472 1000.0 0.276 1.033 0.450 0.000 0.000 0.000 3/17472 Thermal conductivity related properties were written into "kappa-m4134.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:54:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|