----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:30:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.152992960000001 4.152992960000001 4.202761595000000 b 4.152992960000001 -4.152992960000001 4.202761595000000 c 4.152992960000001 4.152992960000001 -4.202761595000000 Atomic positions (fractional): *1 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 *2 S 0.38381081043783 0.27549806492779 0.24906058352418 32.065 *3 S 0.35780170315654 0.75519919435708 0.24080061442746 32.065 4 S 0.86524977308636 0.61618918956217 0.89168725448996 32.065 5 S 0.51439857992962 0.11700108872908 0.75919938557254 32.065 6 S 0.24480080564292 0.48560142007038 0.60260250879945 32.065 7 S 0.88299891127092 0.64219829684346 0.39739749120055 32.065 8 S 0.72450193507221 0.97356251859639 0.10831274551004 32.065 9 S 0.02643748140361 0.13475022691364 0.75093941647582 32.065 *10 Sm 0.63303026000132 0.75170246952083 0.62054886192687 150.360 11 Sm 0.98751860192556 0.36696973999868 0.11867220951951 150.360 12 Sm 0.13115360759395 0.01248139807444 0.37945113807313 150.360 *13 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 14 Sm 0.24829753047917 0.86884639240605 0.88132779048049 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.305985920000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.305985920000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.405523190000000 Atomic positions (fractional): *1 Ag 0.50000000000000 0.00000000000000 0.75000000000000 107.868 > 1 2 Ag 0.00000000000000 0.50000000000000 0.25000000000000 107.868 > 1 *3 S 0.07037391900707 0.17868666451711 0.20512414592072 32.065 > 2 *4 S 0.31909905281400 0.92170156161346 0.43610014154308 32.065 > 3 5 S 0.32131333548289 0.57037391900707 0.29487585407929 32.065 > 4 6 S 0.18090094718600 0.57829843838654 0.93610014154308 32.065 > 5 7 S 0.42170156161346 0.18090094718600 0.06389985845692 32.065 > 6 8 S 0.07829843838654 0.31909905281400 0.56389985845692 32.065 > 7 9 S 0.17868666451711 0.92962608099293 0.79487585407928 32.065 > 8 10 S 0.42962608099293 0.32131333548289 0.70512414592072 32.065 > 9 11 S 0.57037391900707 0.67868666451711 0.70512414592072 32.065 > 2 12 S 0.81909905281400 0.42170156161346 0.93610014154308 32.065 > 3 13 S 0.82131333548289 0.07037391900707 0.79487585407928 32.065 > 4 14 S 0.68090094718600 0.07829843838654 0.43610014154308 32.065 > 5 15 S 0.92170156161346 0.68090094718600 0.56389985845692 32.065 > 6 16 S 0.57829843838654 0.81909905281400 0.06389985845692 32.065 > 7 17 S 0.67868666451711 0.42962608099293 0.29487585407929 32.065 > 8 18 S 0.92962608099293 0.82131333548289 0.20512414592072 32.065 > 9 *19 Sm 0.36961053572319 0.25093832620368 0.38209193379764 150.360 > 10 20 Sm 0.74906167379632 0.36961053572319 0.61790806620236 150.360 > 11 21 Sm 0.13038946427681 0.24906167379632 0.88209193379764 150.360 > 12 *22 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 13 23 Sm 0.75093832620368 0.13038946427681 0.11790806620237 150.360 > 14 24 Sm 0.86961053572319 0.75093832620368 0.88209193379764 150.360 > 10 25 Sm 0.24906167379632 0.86961053572319 0.11790806620237 150.360 > 11 26 Sm 0.63038946427681 0.74906167379632 0.38209193379764 150.360 > 12 27 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 > 13 28 Sm 0.25093832620368 0.63038946427681 0.61790806620236 150.360 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.611971840000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.611971840000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.405523190000000 Atomic positions (fractional): *1 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 1 2 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 1 3 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 1 4 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 1 5 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 1 6 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 1 7 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 1 8 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 1 *9 S 0.03518695950354 0.08934333225855 0.20512414592072 32.065 > 2 10 S 0.53518695950354 0.08934333225855 0.20512414592072 32.065 > 2 11 S 0.03518695950354 0.58934333225855 0.20512414592072 32.065 > 2 12 S 0.53518695950354 0.58934333225855 0.20512414592072 32.065 > 2 *13 S 0.15954952640700 0.46085078080673 0.43610014154308 32.065 > 3 14 S 0.65954952640700 0.46085078080673 0.43610014154308 32.065 > 3 15 S 0.15954952640700 0.96085078080673 0.43610014154308 32.065 > 3 16 S 0.65954952640700 0.96085078080673 0.43610014154308 32.065 > 3 17 S 0.16065666774144 0.28518695950354 0.29487585407929 32.065 > 4 18 S 0.66065666774144 0.28518695950354 0.29487585407929 32.065 > 4 19 S 0.16065666774144 0.78518695950354 0.29487585407929 32.065 > 4 20 S 0.66065666774144 0.78518695950354 0.29487585407929 32.065 > 4 21 S 0.09045047359300 0.28914921919327 0.93610014154308 32.065 > 5 22 S 0.59045047359300 0.28914921919327 0.93610014154308 32.065 > 5 23 S 0.09045047359300 0.78914921919327 0.93610014154308 32.065 > 5 24 S 0.59045047359300 0.78914921919327 0.93610014154308 32.065 > 5 25 S 0.21085078080673 0.09045047359300 0.06389985845692 32.065 > 6 26 S 0.71085078080673 0.09045047359300 0.06389985845692 32.065 > 6 27 S 0.21085078080673 0.59045047359300 0.06389985845692 32.065 > 6 28 S 0.71085078080673 0.59045047359300 0.06389985845692 32.065 > 6 29 S 0.03914921919327 0.15954952640700 0.56389985845692 32.065 > 7 30 S 0.53914921919327 0.15954952640700 0.56389985845692 32.065 > 7 31 S 0.03914921919327 0.65954952640700 0.56389985845692 32.065 > 7 32 S 0.53914921919327 0.65954952640700 0.56389985845692 32.065 > 7 33 S 0.08934333225855 0.46481304049646 0.79487585407928 32.065 > 8 34 S 0.58934333225855 0.46481304049646 0.79487585407928 32.065 > 8 35 S 0.08934333225855 0.96481304049646 0.79487585407928 32.065 > 8 36 S 0.58934333225855 0.96481304049646 0.79487585407928 32.065 > 8 37 S 0.21481304049646 0.16065666774144 0.70512414592072 32.065 > 9 38 S 0.71481304049646 0.16065666774144 0.70512414592072 32.065 > 9 39 S 0.21481304049646 0.66065666774144 0.70512414592072 32.065 > 9 40 S 0.71481304049646 0.66065666774144 0.70512414592072 32.065 > 9 41 S 0.28518695950354 0.33934333225856 0.70512414592072 32.065 > 2 42 S 0.78518695950354 0.33934333225856 0.70512414592072 32.065 > 2 43 S 0.28518695950354 0.83934333225856 0.70512414592072 32.065 > 2 44 S 0.78518695950354 0.83934333225856 0.70512414592072 32.065 > 2 45 S 0.40954952640700 0.21085078080673 0.93610014154308 32.065 > 3 46 S 0.90954952640700 0.21085078080673 0.93610014154308 32.065 > 3 47 S 0.40954952640700 0.71085078080673 0.93610014154308 32.065 > 3 48 S 0.90954952640700 0.71085078080673 0.93610014154308 32.065 > 3 49 S 0.41065666774144 0.03518695950354 0.79487585407928 32.065 > 4 50 S 0.91065666774144 0.03518695950354 0.79487585407928 32.065 > 4 51 S 0.41065666774144 0.53518695950354 0.79487585407928 32.065 > 4 52 S 0.91065666774144 0.53518695950354 0.79487585407928 32.065 > 4 53 S 0.34045047359300 0.03914921919327 0.43610014154308 32.065 > 5 54 S 0.84045047359300 0.03914921919327 0.43610014154308 32.065 > 5 55 S 0.34045047359300 0.53914921919327 0.43610014154308 32.065 > 5 56 S 0.84045047359300 0.53914921919327 0.43610014154308 32.065 > 5 57 S 0.46085078080673 0.34045047359300 0.56389985845692 32.065 > 6 58 S 0.96085078080673 0.34045047359300 0.56389985845692 32.065 > 6 59 S 0.46085078080673 0.84045047359300 0.56389985845692 32.065 > 6 60 S 0.96085078080673 0.84045047359300 0.56389985845692 32.065 > 6 61 S 0.28914921919327 0.40954952640700 0.06389985845692 32.065 > 7 62 S 0.78914921919327 0.40954952640700 0.06389985845692 32.065 > 7 63 S 0.28914921919327 0.90954952640700 0.06389985845692 32.065 > 7 64 S 0.78914921919327 0.90954952640700 0.06389985845692 32.065 > 7 65 S 0.33934333225856 0.21481304049646 0.29487585407929 32.065 > 8 66 S 0.83934333225856 0.21481304049646 0.29487585407929 32.065 > 8 67 S 0.33934333225856 0.71481304049646 0.29487585407929 32.065 > 8 68 S 0.83934333225856 0.71481304049646 0.29487585407929 32.065 > 8 69 S 0.46481304049646 0.41065666774144 0.20512414592072 32.065 > 9 70 S 0.96481304049646 0.41065666774144 0.20512414592072 32.065 > 9 71 S 0.46481304049646 0.91065666774144 0.20512414592072 32.065 > 9 72 S 0.96481304049646 0.91065666774144 0.20512414592072 32.065 > 9 *73 Sm 0.18480526786160 0.12546916310184 0.38209193379764 150.360 > 10 74 Sm 0.68480526786160 0.12546916310184 0.38209193379764 150.360 > 10 75 Sm 0.18480526786160 0.62546916310184 0.38209193379764 150.360 > 10 76 Sm 0.68480526786160 0.62546916310184 0.38209193379764 150.360 > 10 77 Sm 0.37453083689816 0.18480526786160 0.61790806620236 150.360 > 11 78 Sm 0.87453083689816 0.18480526786160 0.61790806620236 150.360 > 11 79 Sm 0.37453083689816 0.68480526786160 0.61790806620236 150.360 > 11 80 Sm 0.87453083689816 0.68480526786160 0.61790806620236 150.360 > 11 81 Sm 0.06519473213840 0.12453083689816 0.88209193379764 150.360 > 12 82 Sm 0.56519473213840 0.12453083689816 0.88209193379764 150.360 > 12 83 Sm 0.06519473213840 0.62453083689816 0.88209193379764 150.360 > 12 84 Sm 0.56519473213840 0.62453083689816 0.88209193379764 150.360 > 12 *85 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 13 86 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 13 87 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 13 88 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 13 89 Sm 0.37546916310184 0.06519473213840 0.11790806620237 150.360 > 14 90 Sm 0.87546916310184 0.06519473213840 0.11790806620237 150.360 > 14 91 Sm 0.37546916310184 0.56519473213840 0.11790806620237 150.360 > 14 92 Sm 0.87546916310184 0.56519473213840 0.11790806620237 150.360 > 14 93 Sm 0.43480526786160 0.37546916310184 0.88209193379764 150.360 > 10 94 Sm 0.93480526786160 0.37546916310184 0.88209193379764 150.360 > 10 95 Sm 0.43480526786160 0.87546916310184 0.88209193379764 150.360 > 10 96 Sm 0.93480526786160 0.87546916310184 0.88209193379764 150.360 > 10 97 Sm 0.12453083689816 0.43480526786160 0.11790806620237 150.360 > 11 98 Sm 0.62453083689816 0.43480526786160 0.11790806620237 150.360 > 11 99 Sm 0.12453083689816 0.93480526786160 0.11790806620237 150.360 > 11 100 Sm 0.62453083689816 0.93480526786160 0.11790806620237 150.360 > 11 101 Sm 0.31519473213840 0.37453083689816 0.38209193379764 150.360 > 12 102 Sm 0.81519473213840 0.37453083689816 0.38209193379764 150.360 > 12 103 Sm 0.31519473213840 0.87453083689816 0.38209193379764 150.360 > 12 104 Sm 0.81519473213840 0.87453083689816 0.38209193379764 150.360 > 12 105 Sm 0.25000000000000 0.25000000000000 0.00000000000000 150.360 > 13 106 Sm 0.75000000000000 0.25000000000000 0.00000000000000 150.360 > 13 107 Sm 0.25000000000000 0.75000000000000 0.00000000000000 150.360 > 13 108 Sm 0.75000000000000 0.75000000000000 0.00000000000000 150.360 > 13 109 Sm 0.12546916310184 0.31519473213840 0.61790806620236 150.360 > 14 110 Sm 0.62546916310184 0.31519473213840 0.61790806620236 150.360 > 14 111 Sm 0.12546916310184 0.81519473213840 0.61790806620236 150.360 > 14 112 Sm 0.62546916310184 0.81519473213840 0.61790806620236 150.360 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5626742 0.0000121 0.0000000 -0.0000121 9.5626742 0.0000000 0.0000000 0.0000000 9.3316480 -------------------------- Born effective charges -------------------------- 1 Ag 1.4955077 0.1297744 0.0000000 -0.1297744 1.4955077 -0.0000000 0.0000000 0.0000000 1.2916869 2 S -2.9839900 -0.0058467 -0.2520438 0.1114539 -2.1114417 0.3093089 -0.2745763 0.2819550 -2.9290735 3 S -2.8040271 0.2638021 0.0903114 0.2893248 -2.8902505 0.2284869 0.0764445 0.4218468 -2.4660885 4 S -2.1114417 -0.1114539 0.3093089 0.0058467 -2.9839900 0.2520438 0.2819550 0.2745763 -2.9290735 5 S -2.8040271 0.2638021 -0.0903114 0.2893248 -2.8902505 -0.2284869 -0.0764445 -0.4218468 -2.4660885 6 S -2.8902505 -0.2893248 -0.2284869 -0.2638021 -2.8040271 0.0903114 -0.4218468 0.0764445 -2.4660885 7 S -2.8902505 -0.2893248 0.2284869 -0.2638021 -2.8040271 -0.0903114 0.4218468 -0.0764445 -2.4660885 8 S -2.1114417 -0.1114539 -0.3093089 0.0058467 -2.9839900 -0.2520438 -0.2819550 -0.2745763 -2.9290735 9 S -2.9839900 -0.0058467 0.2520438 0.1114539 -2.1114417 -0.3093089 0.2745763 -0.2819550 -2.9290735 10 Sm 4.0029838 0.1178947 -0.0258417 0.0772311 4.1083465 0.0075645 0.0122501 0.0478870 4.0295602 11 Sm 4.1083465 -0.0772311 0.0075645 -0.1178947 4.0029838 0.0258417 0.0478870 -0.0122501 4.0295602 12 Sm 4.0029838 0.1178947 0.0258417 0.0772311 4.1083465 -0.0075645 -0.0122501 -0.0478870 4.0295602 13 Sm 3.8612503 0.0745451 0.0000000 -0.0745451 3.8612503 -0.0000000 0.0000000 0.0000000 4.1707206 14 Sm 4.1083465 -0.0772311 -0.0075645 -0.1178947 4.0029838 -0.0258417 -0.0478870 0.0122501 4.0295602 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8844/8844 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1828 Number of blocks in projector: 1828 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 780 Use submatrix version of eigh solver. (1) Block: 500 / 780 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 780 / 780 (1) 268 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 8 --- Block_size: 436 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 388 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1828, 1796), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (220, 215), data: True |-- (388, 381), data: True |-- (436, 428), data: True |-- (780, 768), data: False |-- (780, 12), data: (780, 24) @ (24, 12) |-- (280, 268), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 2.918 Solver_block: 200 / 480 - Time: 2.913 Solver_block: 300 / 480 - Time: 2.902 Solver_block: 400 / 480 - Time: 2.904 Solver_block: 480 / 480 - Time: 2.361 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.045 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 8844/8844 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1828 Number of blocks in projector: 1828 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 780 Use submatrix version of eigh solver. (1) Block: 500 / 780 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 780 / 780 (1) 268 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 8 --- Block_size: 436 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 388 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1828, 1796), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (220, 215), data: True |-- (388, 381), data: True |-- (436, 428), data: True |-- (780, 768), data: False |-- (780, 12), data: (780, 24) @ (24, 12) |-- (280, 268), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:31:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:31:08]------------------------- 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): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.152992960000001 4.152992960000001 4.202761595000000 b 4.152992960000001 -4.152992960000001 4.202761595000000 c 4.152992960000001 4.152992960000001 -4.202761595000000 Atomic positions (fractional): 1 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 2 S 0.38381081043783 0.27549806492779 0.24906058352418 32.065 3 S 0.35780170315654 0.75519919435708 0.24080061442746 32.065 4 S 0.86524977308636 0.61618918956217 0.89168725448996 32.065 5 S 0.51439857992962 0.11700108872908 0.75919938557254 32.065 6 S 0.24480080564292 0.48560142007038 0.60260250879945 32.065 7 S 0.88299891127092 0.64219829684346 0.39739749120055 32.065 8 S 0.72450193507221 0.97356251859639 0.10831274551004 32.065 9 S 0.02643748140361 0.13475022691364 0.75093941647582 32.065 10 Sm 0.63303026000132 0.75170246952083 0.62054886192687 150.360 11 Sm 0.98751860192556 0.36696973999868 0.11867220951951 150.360 12 Sm 0.13115360759395 0.01248139807444 0.37945113807313 150.360 13 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 14 Sm 0.24829753047917 0.86884639240605 0.88132779048049 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.611971840000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.611971840000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.405523190000000 Atomic positions (fractional): 1 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 1 2 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 1 3 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 1 4 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 1 5 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 1 6 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 1 7 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 1 8 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 1 9 S 0.03518695950354 0.08934333225855 0.20512414592072 32.065 > 9 10 S 0.53518695950354 0.08934333225855 0.20512414592072 32.065 > 9 11 S 0.03518695950354 0.58934333225855 0.20512414592072 32.065 > 9 12 S 0.53518695950354 0.58934333225855 0.20512414592072 32.065 > 9 13 S 0.15954952640700 0.46085078080673 0.43610014154308 32.065 > 13 14 S 0.65954952640700 0.46085078080673 0.43610014154308 32.065 > 13 15 S 0.15954952640700 0.96085078080673 0.43610014154308 32.065 > 13 16 S 0.65954952640700 0.96085078080673 0.43610014154308 32.065 > 13 17 S 0.16065666774144 0.28518695950354 0.29487585407929 32.065 > 17 18 S 0.66065666774144 0.28518695950354 0.29487585407929 32.065 > 17 19 S 0.16065666774144 0.78518695950354 0.29487585407929 32.065 > 17 20 S 0.66065666774144 0.78518695950354 0.29487585407929 32.065 > 17 21 S 0.09045047359300 0.28914921919327 0.93610014154308 32.065 > 21 22 S 0.59045047359300 0.28914921919327 0.93610014154308 32.065 > 21 23 S 0.09045047359300 0.78914921919327 0.93610014154308 32.065 > 21 24 S 0.59045047359300 0.78914921919327 0.93610014154308 32.065 > 21 25 S 0.21085078080673 0.09045047359300 0.06389985845692 32.065 > 25 26 S 0.71085078080673 0.09045047359300 0.06389985845692 32.065 > 25 27 S 0.21085078080673 0.59045047359300 0.06389985845692 32.065 > 25 28 S 0.71085078080673 0.59045047359300 0.06389985845692 32.065 > 25 29 S 0.03914921919327 0.15954952640700 0.56389985845692 32.065 > 29 30 S 0.53914921919327 0.15954952640700 0.56389985845692 32.065 > 29 31 S 0.03914921919327 0.65954952640700 0.56389985845692 32.065 > 29 32 S 0.53914921919327 0.65954952640700 0.56389985845692 32.065 > 29 33 S 0.08934333225855 0.46481304049646 0.79487585407928 32.065 > 33 34 S 0.58934333225855 0.46481304049646 0.79487585407928 32.065 > 33 35 S 0.08934333225855 0.96481304049646 0.79487585407928 32.065 > 33 36 S 0.58934333225855 0.96481304049646 0.79487585407928 32.065 > 33 37 S 0.21481304049646 0.16065666774144 0.70512414592072 32.065 > 37 38 S 0.71481304049646 0.16065666774144 0.70512414592072 32.065 > 37 39 S 0.21481304049646 0.66065666774144 0.70512414592072 32.065 > 37 40 S 0.71481304049646 0.66065666774144 0.70512414592072 32.065 > 37 41 S 0.28518695950354 0.33934333225856 0.70512414592072 32.065 > 9 42 S 0.78518695950354 0.33934333225856 0.70512414592072 32.065 > 9 43 S 0.28518695950354 0.83934333225856 0.70512414592072 32.065 > 9 44 S 0.78518695950354 0.83934333225856 0.70512414592072 32.065 > 9 45 S 0.40954952640700 0.21085078080673 0.93610014154308 32.065 > 13 46 S 0.90954952640700 0.21085078080673 0.93610014154308 32.065 > 13 47 S 0.40954952640700 0.71085078080673 0.93610014154308 32.065 > 13 48 S 0.90954952640700 0.71085078080673 0.93610014154308 32.065 > 13 49 S 0.41065666774144 0.03518695950354 0.79487585407928 32.065 > 17 50 S 0.91065666774144 0.03518695950354 0.79487585407928 32.065 > 17 51 S 0.41065666774144 0.53518695950354 0.79487585407928 32.065 > 17 52 S 0.91065666774144 0.53518695950354 0.79487585407928 32.065 > 17 53 S 0.34045047359300 0.03914921919327 0.43610014154308 32.065 > 21 54 S 0.84045047359300 0.03914921919327 0.43610014154308 32.065 > 21 55 S 0.34045047359300 0.53914921919327 0.43610014154308 32.065 > 21 56 S 0.84045047359300 0.53914921919327 0.43610014154308 32.065 > 21 57 S 0.46085078080673 0.34045047359300 0.56389985845692 32.065 > 25 58 S 0.96085078080673 0.34045047359300 0.56389985845692 32.065 > 25 59 S 0.46085078080673 0.84045047359300 0.56389985845692 32.065 > 25 60 S 0.96085078080673 0.84045047359300 0.56389985845692 32.065 > 25 61 S 0.28914921919327 0.40954952640700 0.06389985845692 32.065 > 29 62 S 0.78914921919327 0.40954952640700 0.06389985845692 32.065 > 29 63 S 0.28914921919327 0.90954952640700 0.06389985845692 32.065 > 29 64 S 0.78914921919327 0.90954952640700 0.06389985845692 32.065 > 29 65 S 0.33934333225856 0.21481304049646 0.29487585407929 32.065 > 33 66 S 0.83934333225856 0.21481304049646 0.29487585407929 32.065 > 33 67 S 0.33934333225856 0.71481304049646 0.29487585407929 32.065 > 33 68 S 0.83934333225856 0.71481304049646 0.29487585407929 32.065 > 33 69 S 0.46481304049646 0.41065666774144 0.20512414592072 32.065 > 37 70 S 0.96481304049646 0.41065666774144 0.20512414592072 32.065 > 37 71 S 0.46481304049646 0.91065666774144 0.20512414592072 32.065 > 37 72 S 0.96481304049646 0.91065666774144 0.20512414592072 32.065 > 37 73 Sm 0.18480526786160 0.12546916310184 0.38209193379764 150.360 > 73 74 Sm 0.68480526786160 0.12546916310184 0.38209193379764 150.360 > 73 75 Sm 0.18480526786160 0.62546916310184 0.38209193379764 150.360 > 73 76 Sm 0.68480526786160 0.62546916310184 0.38209193379764 150.360 > 73 77 Sm 0.37453083689816 0.18480526786160 0.61790806620236 150.360 > 77 78 Sm 0.87453083689816 0.18480526786160 0.61790806620236 150.360 > 77 79 Sm 0.37453083689816 0.68480526786160 0.61790806620236 150.360 > 77 80 Sm 0.87453083689816 0.68480526786160 0.61790806620236 150.360 > 77 81 Sm 0.06519473213840 0.12453083689816 0.88209193379764 150.360 > 81 82 Sm 0.56519473213840 0.12453083689816 0.88209193379764 150.360 > 81 83 Sm 0.06519473213840 0.62453083689816 0.88209193379764 150.360 > 81 84 Sm 0.56519473213840 0.62453083689816 0.88209193379764 150.360 > 81 85 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 85 86 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 85 87 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 85 88 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 85 89 Sm 0.37546916310184 0.06519473213840 0.11790806620237 150.360 > 89 90 Sm 0.87546916310184 0.06519473213840 0.11790806620237 150.360 > 89 91 Sm 0.37546916310184 0.56519473213840 0.11790806620237 150.360 > 89 92 Sm 0.87546916310184 0.56519473213840 0.11790806620237 150.360 > 89 93 Sm 0.43480526786160 0.37546916310184 0.88209193379764 150.360 > 73 94 Sm 0.93480526786160 0.37546916310184 0.88209193379764 150.360 > 73 95 Sm 0.43480526786160 0.87546916310184 0.88209193379764 150.360 > 73 96 Sm 0.93480526786160 0.87546916310184 0.88209193379764 150.360 > 73 97 Sm 0.12453083689816 0.43480526786160 0.11790806620237 150.360 > 77 98 Sm 0.62453083689816 0.43480526786160 0.11790806620237 150.360 > 77 99 Sm 0.12453083689816 0.93480526786160 0.11790806620237 150.360 > 77 100 Sm 0.62453083689816 0.93480526786160 0.11790806620237 150.360 > 77 101 Sm 0.31519473213840 0.37453083689816 0.38209193379764 150.360 > 81 102 Sm 0.81519473213840 0.37453083689816 0.38209193379764 150.360 > 81 103 Sm 0.31519473213840 0.87453083689816 0.38209193379764 150.360 > 81 104 Sm 0.81519473213840 0.87453083689816 0.38209193379764 150.360 > 81 105 Sm 0.25000000000000 0.25000000000000 0.00000000000000 150.360 > 85 106 Sm 0.75000000000000 0.25000000000000 0.00000000000000 150.360 > 85 107 Sm 0.25000000000000 0.75000000000000 0.00000000000000 150.360 > 85 108 Sm 0.75000000000000 0.75000000000000 0.00000000000000 150.360 > 85 109 Sm 0.12546916310184 0.31519473213840 0.61790806620236 150.360 > 89 110 Sm 0.62546916310184 0.31519473213840 0.61790806620236 150.360 > 89 111 Sm 0.12546916310184 0.81519473213840 0.61790806620236 150.360 > 89 112 Sm 0.62546916310184 0.81519473213840 0.61790806620236 150.360 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5626742 0.0000121 0.0000000 -0.0000121 9.5626742 0.0000000 0.0000000 0.0000000 9.3316480 -------------------------- Born effective charges -------------------------- 1 Ag 1.4955077 0.1297744 0.0000000 -0.1297744 1.4955077 -0.0000000 0.0000000 0.0000000 1.2916869 2 S -2.9839900 -0.0058467 -0.2520438 0.1114539 -2.1114417 0.3093089 -0.2745763 0.2819550 -2.9290735 3 S -2.8040271 0.2638021 0.0903114 0.2893248 -2.8902505 0.2284869 0.0764445 0.4218468 -2.4660885 4 S -2.1114417 -0.1114539 0.3093089 0.0058467 -2.9839900 0.2520438 0.2819550 0.2745763 -2.9290735 5 S -2.8040271 0.2638021 -0.0903114 0.2893248 -2.8902505 -0.2284869 -0.0764445 -0.4218468 -2.4660885 6 S -2.8902505 -0.2893248 -0.2284869 -0.2638021 -2.8040271 0.0903114 -0.4218468 0.0764445 -2.4660885 7 S -2.8902505 -0.2893248 0.2284869 -0.2638021 -2.8040271 -0.0903114 0.4218468 -0.0764445 -2.4660885 8 S -2.1114417 -0.1114539 -0.3093089 0.0058467 -2.9839900 -0.2520438 -0.2819550 -0.2745763 -2.9290735 9 S -2.9839900 -0.0058467 0.2520438 0.1114539 -2.1114417 -0.3093089 0.2745763 -0.2819550 -2.9290735 10 Sm 4.0029838 0.1178947 -0.0258417 0.0772311 4.1083465 0.0075645 0.0122501 0.0478870 4.0295602 11 Sm 4.1083465 -0.0772311 0.0075645 -0.1178947 4.0029838 0.0258417 0.0478870 -0.0122501 4.0295602 12 Sm 4.0029838 0.1178947 0.0258417 0.0772311 4.1083465 -0.0075645 -0.0122501 -0.0478870 4.0295602 13 Sm 3.8612503 0.0745451 0.0000000 -0.0745451 3.8612503 -0.0000000 0.0000000 0.0000000 4.1707206 14 Sm 4.1083465 -0.0772311 -0.0075645 -0.1178947 4.0029838 -0.0258417 -0.0478870 0.0122501 4.0295602 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (xy) -0.00000002 (xy) 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 09:31:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:31:27]------------------------- 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): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.152992960000001 4.152992960000001 4.202761595000000 b 4.152992960000001 -4.152992960000001 4.202761595000000 c 4.152992960000001 4.152992960000001 -4.202761595000000 Atomic positions (fractional): 1 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 2 S 0.38381081043783 0.27549806492779 0.24906058352418 32.065 3 S 0.35780170315654 0.75519919435708 0.24080061442746 32.065 4 S 0.86524977308636 0.61618918956217 0.89168725448996 32.065 5 S 0.51439857992962 0.11700108872908 0.75919938557254 32.065 6 S 0.24480080564292 0.48560142007038 0.60260250879945 32.065 7 S 0.88299891127092 0.64219829684346 0.39739749120055 32.065 8 S 0.72450193507221 0.97356251859639 0.10831274551004 32.065 9 S 0.02643748140361 0.13475022691364 0.75093941647582 32.065 10 Sm 0.63303026000132 0.75170246952083 0.62054886192687 150.360 11 Sm 0.98751860192556 0.36696973999868 0.11867220951951 150.360 12 Sm 0.13115360759395 0.01248139807444 0.37945113807313 150.360 13 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 14 Sm 0.24829753047917 0.86884639240605 0.88132779048049 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.611971840000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.611971840000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.405523190000000 Atomic positions (fractional): 1 Ag 0.25000000000000 0.00000000000000 0.75000000000000 107.868 > 1 2 Ag 0.75000000000000 0.00000000000000 0.75000000000000 107.868 > 1 3 Ag 0.25000000000000 0.50000000000000 0.75000000000000 107.868 > 1 4 Ag 0.75000000000000 0.50000000000000 0.75000000000000 107.868 > 1 5 Ag 0.00000000000000 0.25000000000000 0.25000000000000 107.868 > 1 6 Ag 0.50000000000000 0.25000000000000 0.25000000000000 107.868 > 1 7 Ag 0.00000000000000 0.75000000000000 0.25000000000000 107.868 > 1 8 Ag 0.50000000000000 0.75000000000000 0.25000000000000 107.868 > 1 9 S 0.03518695950354 0.08934333225855 0.20512414592072 32.065 > 9 10 S 0.53518695950354 0.08934333225855 0.20512414592072 32.065 > 9 11 S 0.03518695950354 0.58934333225855 0.20512414592072 32.065 > 9 12 S 0.53518695950354 0.58934333225855 0.20512414592072 32.065 > 9 13 S 0.15954952640700 0.46085078080673 0.43610014154308 32.065 > 13 14 S 0.65954952640700 0.46085078080673 0.43610014154308 32.065 > 13 15 S 0.15954952640700 0.96085078080673 0.43610014154308 32.065 > 13 16 S 0.65954952640700 0.96085078080673 0.43610014154308 32.065 > 13 17 S 0.16065666774144 0.28518695950354 0.29487585407929 32.065 > 17 18 S 0.66065666774144 0.28518695950354 0.29487585407929 32.065 > 17 19 S 0.16065666774144 0.78518695950354 0.29487585407929 32.065 > 17 20 S 0.66065666774144 0.78518695950354 0.29487585407929 32.065 > 17 21 S 0.09045047359300 0.28914921919327 0.93610014154308 32.065 > 21 22 S 0.59045047359300 0.28914921919327 0.93610014154308 32.065 > 21 23 S 0.09045047359300 0.78914921919327 0.93610014154308 32.065 > 21 24 S 0.59045047359300 0.78914921919327 0.93610014154308 32.065 > 21 25 S 0.21085078080673 0.09045047359300 0.06389985845692 32.065 > 25 26 S 0.71085078080673 0.09045047359300 0.06389985845692 32.065 > 25 27 S 0.21085078080673 0.59045047359300 0.06389985845692 32.065 > 25 28 S 0.71085078080673 0.59045047359300 0.06389985845692 32.065 > 25 29 S 0.03914921919327 0.15954952640700 0.56389985845692 32.065 > 29 30 S 0.53914921919327 0.15954952640700 0.56389985845692 32.065 > 29 31 S 0.03914921919327 0.65954952640700 0.56389985845692 32.065 > 29 32 S 0.53914921919327 0.65954952640700 0.56389985845692 32.065 > 29 33 S 0.08934333225855 0.46481304049646 0.79487585407928 32.065 > 33 34 S 0.58934333225855 0.46481304049646 0.79487585407928 32.065 > 33 35 S 0.08934333225855 0.96481304049646 0.79487585407928 32.065 > 33 36 S 0.58934333225855 0.96481304049646 0.79487585407928 32.065 > 33 37 S 0.21481304049646 0.16065666774144 0.70512414592072 32.065 > 37 38 S 0.71481304049646 0.16065666774144 0.70512414592072 32.065 > 37 39 S 0.21481304049646 0.66065666774144 0.70512414592072 32.065 > 37 40 S 0.71481304049646 0.66065666774144 0.70512414592072 32.065 > 37 41 S 0.28518695950354 0.33934333225856 0.70512414592072 32.065 > 9 42 S 0.78518695950354 0.33934333225856 0.70512414592072 32.065 > 9 43 S 0.28518695950354 0.83934333225856 0.70512414592072 32.065 > 9 44 S 0.78518695950354 0.83934333225856 0.70512414592072 32.065 > 9 45 S 0.40954952640700 0.21085078080673 0.93610014154308 32.065 > 13 46 S 0.90954952640700 0.21085078080673 0.93610014154308 32.065 > 13 47 S 0.40954952640700 0.71085078080673 0.93610014154308 32.065 > 13 48 S 0.90954952640700 0.71085078080673 0.93610014154308 32.065 > 13 49 S 0.41065666774144 0.03518695950354 0.79487585407928 32.065 > 17 50 S 0.91065666774144 0.03518695950354 0.79487585407928 32.065 > 17 51 S 0.41065666774144 0.53518695950354 0.79487585407928 32.065 > 17 52 S 0.91065666774144 0.53518695950354 0.79487585407928 32.065 > 17 53 S 0.34045047359300 0.03914921919327 0.43610014154308 32.065 > 21 54 S 0.84045047359300 0.03914921919327 0.43610014154308 32.065 > 21 55 S 0.34045047359300 0.53914921919327 0.43610014154308 32.065 > 21 56 S 0.84045047359300 0.53914921919327 0.43610014154308 32.065 > 21 57 S 0.46085078080673 0.34045047359300 0.56389985845692 32.065 > 25 58 S 0.96085078080673 0.34045047359300 0.56389985845692 32.065 > 25 59 S 0.46085078080673 0.84045047359300 0.56389985845692 32.065 > 25 60 S 0.96085078080673 0.84045047359300 0.56389985845692 32.065 > 25 61 S 0.28914921919327 0.40954952640700 0.06389985845692 32.065 > 29 62 S 0.78914921919327 0.40954952640700 0.06389985845692 32.065 > 29 63 S 0.28914921919327 0.90954952640700 0.06389985845692 32.065 > 29 64 S 0.78914921919327 0.90954952640700 0.06389985845692 32.065 > 29 65 S 0.33934333225856 0.21481304049646 0.29487585407929 32.065 > 33 66 S 0.83934333225856 0.21481304049646 0.29487585407929 32.065 > 33 67 S 0.33934333225856 0.71481304049646 0.29487585407929 32.065 > 33 68 S 0.83934333225856 0.71481304049646 0.29487585407929 32.065 > 33 69 S 0.46481304049646 0.41065666774144 0.20512414592072 32.065 > 37 70 S 0.96481304049646 0.41065666774144 0.20512414592072 32.065 > 37 71 S 0.46481304049646 0.91065666774144 0.20512414592072 32.065 > 37 72 S 0.96481304049646 0.91065666774144 0.20512414592072 32.065 > 37 73 Sm 0.18480526786160 0.12546916310184 0.38209193379764 150.360 > 73 74 Sm 0.68480526786160 0.12546916310184 0.38209193379764 150.360 > 73 75 Sm 0.18480526786160 0.62546916310184 0.38209193379764 150.360 > 73 76 Sm 0.68480526786160 0.62546916310184 0.38209193379764 150.360 > 73 77 Sm 0.37453083689816 0.18480526786160 0.61790806620236 150.360 > 77 78 Sm 0.87453083689816 0.18480526786160 0.61790806620236 150.360 > 77 79 Sm 0.37453083689816 0.68480526786160 0.61790806620236 150.360 > 77 80 Sm 0.87453083689816 0.68480526786160 0.61790806620236 150.360 > 77 81 Sm 0.06519473213840 0.12453083689816 0.88209193379764 150.360 > 81 82 Sm 0.56519473213840 0.12453083689816 0.88209193379764 150.360 > 81 83 Sm 0.06519473213840 0.62453083689816 0.88209193379764 150.360 > 81 84 Sm 0.56519473213840 0.62453083689816 0.88209193379764 150.360 > 81 85 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 85 86 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 85 87 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 85 88 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 85 89 Sm 0.37546916310184 0.06519473213840 0.11790806620237 150.360 > 89 90 Sm 0.87546916310184 0.06519473213840 0.11790806620237 150.360 > 89 91 Sm 0.37546916310184 0.56519473213840 0.11790806620237 150.360 > 89 92 Sm 0.87546916310184 0.56519473213840 0.11790806620237 150.360 > 89 93 Sm 0.43480526786160 0.37546916310184 0.88209193379764 150.360 > 73 94 Sm 0.93480526786160 0.37546916310184 0.88209193379764 150.360 > 73 95 Sm 0.43480526786160 0.87546916310184 0.88209193379764 150.360 > 73 96 Sm 0.93480526786160 0.87546916310184 0.88209193379764 150.360 > 73 97 Sm 0.12453083689816 0.43480526786160 0.11790806620237 150.360 > 77 98 Sm 0.62453083689816 0.43480526786160 0.11790806620237 150.360 > 77 99 Sm 0.12453083689816 0.93480526786160 0.11790806620237 150.360 > 77 100 Sm 0.62453083689816 0.93480526786160 0.11790806620237 150.360 > 77 101 Sm 0.31519473213840 0.37453083689816 0.38209193379764 150.360 > 81 102 Sm 0.81519473213840 0.37453083689816 0.38209193379764 150.360 > 81 103 Sm 0.31519473213840 0.87453083689816 0.38209193379764 150.360 > 81 104 Sm 0.81519473213840 0.87453083689816 0.38209193379764 150.360 > 81 105 Sm 0.25000000000000 0.25000000000000 0.00000000000000 150.360 > 85 106 Sm 0.75000000000000 0.25000000000000 0.00000000000000 150.360 > 85 107 Sm 0.25000000000000 0.75000000000000 0.00000000000000 150.360 > 85 108 Sm 0.75000000000000 0.75000000000000 0.00000000000000 150.360 > 85 109 Sm 0.12546916310184 0.31519473213840 0.61790806620236 150.360 > 89 110 Sm 0.62546916310184 0.31519473213840 0.61790806620236 150.360 > 89 111 Sm 0.12546916310184 0.81519473213840 0.61790806620236 150.360 > 89 112 Sm 0.62546916310184 0.81519473213840 0.61790806620236 150.360 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5626742 0.0000121 0.0000000 -0.0000121 9.5626742 0.0000000 0.0000000 0.0000000 9.3316480 -------------------------- Born effective charges -------------------------- 1 Ag 1.4955077 0.1297744 0.0000000 -0.1297744 1.4955077 -0.0000000 0.0000000 0.0000000 1.2916869 2 S -2.9839900 -0.0058467 -0.2520438 0.1114539 -2.1114417 0.3093089 -0.2745763 0.2819550 -2.9290735 3 S -2.8040271 0.2638021 0.0903114 0.2893248 -2.8902505 0.2284869 0.0764445 0.4218468 -2.4660885 4 S -2.1114417 -0.1114539 0.3093089 0.0058467 -2.9839900 0.2520438 0.2819550 0.2745763 -2.9290735 5 S -2.8040271 0.2638021 -0.0903114 0.2893248 -2.8902505 -0.2284869 -0.0764445 -0.4218468 -2.4660885 6 S -2.8902505 -0.2893248 -0.2284869 -0.2638021 -2.8040271 0.0903114 -0.4218468 0.0764445 -2.4660885 7 S -2.8902505 -0.2893248 0.2284869 -0.2638021 -2.8040271 -0.0903114 0.4218468 -0.0764445 -2.4660885 8 S -2.1114417 -0.1114539 -0.3093089 0.0058467 -2.9839900 -0.2520438 -0.2819550 -0.2745763 -2.9290735 9 S -2.9839900 -0.0058467 0.2520438 0.1114539 -2.1114417 -0.3093089 0.2745763 -0.2819550 -2.9290735 10 Sm 4.0029838 0.1178947 -0.0258417 0.0772311 4.1083465 0.0075645 0.0122501 0.0478870 4.0295602 11 Sm 4.1083465 -0.0772311 0.0075645 -0.1178947 4.0029838 0.0258417 0.0478870 -0.0122501 4.0295602 12 Sm 4.0029838 0.1178947 0.0258417 0.0772311 4.1083465 -0.0075645 -0.0122501 -0.0478870 4.0295602 13 Sm 3.8612503 0.0745451 0.0000000 -0.0745451 3.8612503 -0.0000000 0.0000000 0.0000000 4.1707206 14 Sm 4.1083465 -0.0772311 -0.0075645 -0.1178947 4.0029838 -0.0258417 -0.0478870 0.0122501 4.0295602 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 6 6 12 ] Grid generation matrix: [ 0 6 6 ] [ 6 0 6 ] [ 6 6 0 ] 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: 0.63, Number of G-points: 321, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/71) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.805 ( -0.000 0.000 0.000) 0.000 1.530 ( 0.000 0.000 0.000) 0.000 1.530 ( -0.000 0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.698 ( -0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.700 ( -0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.405 ( -0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.711 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 4.016 ( -0.000 0.000 0.000) 0.000 4.016 ( 0.000 -0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.546 ( 0.000 0.000 0.000) 0.000 4.585 ( 0.000 0.000 0.000) 0.000 5.345 ( 0.000 0.000 0.000) 0.000 6.084 ( -0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.207 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.306 ( -0.000 0.000 0.000) 0.000 6.851 ( -0.000 0.000 0.000) 0.000 7.014 ( -0.000 0.000 0.000) 0.000 7.014 ( 0.000 0.000 0.000) 0.000 7.212 ( 0.000 0.000 0.000) 0.000 7.507 ( 0.000 0.000 0.000) 0.000 7.507 ( 0.000 0.000 0.000) 0.000 7.674 ( 0.000 0.000 0.000) 0.000 7.903 ( 0.000 0.000 0.000) 0.000 8.157 ( -0.000 0.000 0.000) 0.000 8.445 ( 0.000 0.000 0.000) 0.000 8.988 ( -0.000 0.000 0.000) 0.000 9.026 ( 0.000 0.000 0.000) 0.000 9.026 ( 0.000 0.000 0.000) 0.000 9.206 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/71) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 13.236 1.832 14.749) 19.902 0.670 ( 12.631 -2.855 13.154) 18.458 0.866 ( 6.579 -0.456 4.211) 7.825 1.278 ( 23.100 0.840 25.829) 34.662 1.539 ( 0.725 0.866 0.611) 1.284 1.585 ( 7.815 -0.606 4.487) 9.032 2.269 ( -0.403 -0.010 -5.133) 5.149 2.626 ( -3.166 -0.151 -0.384) 3.192 2.678 ( -1.994 0.421 0.600) 2.125 2.723 ( 0.697 0.010 2.298) 2.401 2.763 ( 0.651 -0.425 2.883) 2.986 2.991 ( -6.298 -0.242 -0.509) 6.323 3.324 ( -5.566 -0.902 -2.804) 6.297 3.418 ( 0.562 1.270 -2.844) 3.165 3.708 ( -2.317 0.863 0.426) 2.509 3.793 ( -3.233 0.856 2.860) 4.400 4.029 ( -1.814 -0.494 -3.219) 3.728 4.132 ( 4.164 1.190 -2.159) 4.839 4.407 ( -6.396 -1.806 0.069) 6.646 4.567 ( 1.671 -2.093 -0.217) 2.687 4.921 ( 16.546 2.274 -1.952) 16.815 5.389 ( 0.631 -0.042 2.650) 2.724 5.981 ( -4.289 1.209 -5.988) 7.464 6.077 ( 2.802 -1.483 -5.194) 6.085 6.154 ( 1.124 0.528 0.990) 1.588 6.250 ( 0.706 -1.366 -3.124) 3.482 6.301 ( 4.177 1.569 -4.446) 6.299 6.838 ( -8.445 0.382 2.811) 8.908 6.948 ( 3.331 -5.194 2.188) 6.547 6.995 ( -1.431 2.849 -0.258) 3.199 7.161 ( -0.465 -0.547 -1.098) 1.312 7.553 ( 0.123 1.052 5.964) 6.058 7.648 ( 4.638 0.002 1.065) 4.759 7.711 ( 8.098 -0.587 2.782) 8.583 7.885 ( 0.523 0.199 -0.990) 1.137 8.179 ( -1.799 0.038 3.613) 4.036 8.369 ( -6.404 0.268 0.221) 6.413 8.680 ( -0.617 -0.301 -0.797) 1.052 8.959 ( -5.732 2.179 1.993) 6.448 8.977 ( -3.226 -0.080 -1.134) 3.420 9.094 ( 2.181 -1.708 -2.012) 3.424 9.208 ( -0.805 0.345 -1.438) 1.684 ======================= Grid point 2 (3/71) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( -0.012 0.180 0.667) 0.691 1.142 ( 9.465 -1.530 10.416) 14.157 1.327 ( 11.868 0.899 7.023) 13.819 1.520 ( 0.768 -1.010 4.235) 4.421 1.605 ( 3.659 0.087 3.207) 4.866 2.164 ( 0.352 1.243 -3.865) 4.075 2.409 ( 14.647 1.064 10.826) 18.244 2.504 ( -2.100 -0.711 0.045) 2.217 2.637 ( -3.281 -1.628 3.293) 4.925 2.745 ( -1.107 1.100 0.013) 1.560 2.806 ( 3.192 -0.440 2.883) 4.324 2.972 ( -3.055 0.076 6.100) 6.822 3.152 ( -3.544 -0.095 -2.245) 4.197 3.318 ( -2.579 0.434 -2.669) 3.736 3.669 ( -3.884 4.580 0.722) 6.049 3.818 ( -0.289 -4.793 -1.227) 4.956 3.873 ( -3.720 0.126 -1.300) 3.943 4.136 ( -1.199 2.873 -0.573) 3.166 4.323 ( -1.205 -2.503 -2.943) 4.047 4.593 ( 1.514 -0.294 -0.373) 1.586 5.158 ( 9.253 0.825 -1.971) 9.497 5.430 ( -0.682 -0.156 1.507) 1.661 5.768 ( -3.727 -0.074 -5.330) 6.504 6.055 ( 4.308 -1.418 -2.902) 5.384 6.162 ( 0.115 -1.136 -0.576) 1.279 6.278 ( 3.208 4.097 -1.905) 5.541 6.352 ( 4.404 0.625 2.973) 5.350 6.669 ( -8.049 -2.215 -1.337) 8.454 6.927 ( -1.350 1.784 -0.991) 2.447 7.010 ( -0.465 -4.002 -2.180) 4.581 7.232 ( 4.185 -0.789 3.006) 5.212 7.635 ( 0.872 1.606 -2.331) 2.962 7.685 ( 1.429 2.054 2.416) 3.478 7.918 ( 2.023 -1.862 2.441) 3.676 8.025 ( 8.674 -1.996 2.523) 9.251 8.161 ( -2.125 1.952 2.154) 3.601 8.310 ( -3.169 0.404 4.521) 5.536 8.651 ( 2.586 -1.048 -4.273) 5.103 8.830 ( -9.495 4.754 1.400) 10.711 8.893 ( -2.469 -1.943 -1.219) 3.370 9.054 ( -1.602 -2.266 -2.548) 3.767 9.167 ( 0.006 0.891 -1.318) 1.591 ======================= Grid point 3 (4/71) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 0.000 0.000 0.000) 0.000 1.356 ( 0.000 -0.000 0.000) 0.000 1.426 ( 0.000 0.000 0.000) 0.000 1.594 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 -0.000 0.000) 0.000 2.015 ( 0.000 -0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 -0.000 -0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.775 ( -0.000 -0.000 0.000) 0.000 2.969 ( 0.000 -0.000 -0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.251 ( -0.000 0.000 0.000) 0.000 3.371 ( -0.000 -0.000 -0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 -0.000 0.000) 0.000 3.880 ( 0.000 -0.000 0.000) 0.000 4.093 ( 0.000 0.000 0.000) 0.000 4.263 ( 0.000 -0.000 0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 -0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 6.098 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.297 ( 0.000 -0.000 0.000) 0.000 6.426 ( -0.000 -0.000 0.000) 0.000 6.583 ( 0.000 0.000 0.000) 0.000 6.901 ( 0.000 -0.000 0.000) 0.000 6.949 ( 0.000 0.000 0.000) 0.000 7.320 ( 0.000 -0.000 0.000) 0.000 7.617 ( 0.000 0.000 0.000) 0.000 7.721 ( 0.000 -0.000 0.000) 0.000 7.961 ( 0.000 0.000 0.000) 0.000 8.068 ( 0.000 0.000 0.000) 0.000 8.230 ( 0.000 -0.000 0.000) 0.000 8.402 ( 0.000 0.000 0.000) 0.000 8.622 ( 0.000 0.000 0.000) 0.000 8.695 ( 0.000 -0.000 0.000) 0.000 8.856 ( 0.000 0.000 0.000) 0.000 8.997 ( 0.000 0.000 0.000) 0.000 9.153 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 7 (5/71) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 10.540 11.175 -0.000) 15.361 0.738 ( 14.031 16.746 -0.000) 21.847 0.882 ( 6.153 7.818 -0.000) 9.949 1.240 ( 27.065 23.761 0.000) 36.015 1.557 ( 4.126 0.428 0.000) 4.148 1.582 ( 2.644 5.913 -0.000) 6.477 2.320 ( -1.097 -0.947 -0.000) 1.449 2.599 ( -3.060 -1.805 -0.000) 3.552 2.643 ( -0.388 -1.237 0.000) 1.296 2.690 ( 0.595 -2.872 0.000) 2.933 2.752 ( -0.960 2.452 -0.000) 2.633 2.945 ( -5.393 -3.936 -0.000) 6.677 3.259 ( -5.672 -5.911 0.000) 8.192 3.543 ( 3.170 3.251 -0.000) 4.540 3.606 ( -7.087 -10.095 0.000) 12.334 3.679 ( -1.660 -5.219 0.000) 5.476 4.107 ( -5.284 -3.053 -0.000) 6.102 4.144 ( 6.112 0.396 0.000) 6.125 4.296 ( -6.248 -0.498 -0.000) 6.268 4.838 ( -5.700 17.804 -0.000) 18.694 4.926 ( 18.157 -5.677 0.000) 19.024 5.370 ( 0.794 0.788 0.000) 1.119 6.040 ( 0.358 -6.029 0.000) 6.039 6.106 ( -0.063 0.684 -0.000) 0.687 6.250 ( 3.684 2.921 0.000) 4.701 6.259 ( -4.560 3.023 -0.000) 5.471 6.410 ( 5.257 2.227 0.000) 5.709 6.680 ( -6.316 -1.045 -0.000) 6.402 6.924 ( -0.731 0.585 -0.000) 0.937 7.048 ( 1.747 2.592 -0.000) 3.125 7.158 ( -0.766 0.077 -0.000) 0.770 7.557 ( 5.151 2.786 0.000) 5.857 7.632 ( 3.047 7.381 -0.000) 7.986 7.739 ( 2.845 0.493 0.000) 2.888 7.884 ( -0.152 -0.694 0.000) 0.711 8.128 ( -0.732 -0.712 -0.000) 1.021 8.314 ( -4.964 -4.619 -0.000) 6.781 8.626 ( 1.139 -1.299 0.000) 1.727 8.886 ( -3.105 -4.659 0.000) 5.599 8.947 ( -2.589 -3.874 0.000) 4.660 9.181 ( -0.827 3.197 -0.000) 3.303 9.216 ( 1.121 -0.928 0.000) 1.455 ======================= Grid point 8 (6/71) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 1.442 -0.225 1.050) 1.798 1.085 ( 10.292 11.936 6.151) 16.918 1.214 ( 17.074 7.185 8.110) 20.222 1.472 ( 0.368 0.567 0.001) 0.676 1.642 ( 3.478 4.628 1.178) 5.908 2.149 ( 21.494 8.184 11.792) 25.846 2.272 ( 2.943 1.314 -0.660) 3.290 2.526 ( -4.104 -1.967 0.162) 4.554 2.601 ( -2.802 -1.045 -1.764) 3.472 2.718 ( -2.090 -0.360 0.726) 2.242 2.754 ( -0.619 -0.728 3.442) 3.572 2.854 ( -2.359 -1.719 2.694) 3.972 3.148 ( -2.234 -4.263 -2.123) 5.261 3.365 ( -5.627 -4.181 -3.703) 7.928 3.600 ( -3.614 -6.058 3.925) 8.073 3.733 ( 2.277 -5.202 -0.205) 5.682 3.934 ( -7.196 1.879 -0.932) 7.496 4.153 ( -3.203 -1.532 -2.678) 4.448 4.296 ( 2.832 -0.397 1.379) 3.175 4.777 ( 0.629 13.576 -1.592) 13.683 5.204 ( 12.313 -3.054 -2.525) 12.935 5.395 ( -0.292 -0.235 1.492) 1.538 5.903 ( -1.688 -1.988 -8.793) 9.171 6.096 ( 1.895 -2.678 -5.857) 6.713 6.182 ( -0.077 1.391 -0.623) 1.526 6.317 ( 4.135 3.099 0.544) 5.196 6.468 ( 5.770 3.310 -4.811) 8.209 6.581 ( -7.798 -1.984 2.622) 8.463 6.914 ( -0.681 -3.483 -0.532) 3.588 7.057 ( -1.272 2.930 -0.307) 3.209 7.185 ( 1.703 3.763 2.853) 5.020 7.661 ( -0.966 5.503 2.052) 5.952 7.695 ( 3.264 -0.506 2.574) 4.188 7.854 ( -0.125 0.622 2.847) 2.917 7.943 ( 8.874 -2.715 0.366) 9.288 8.153 ( -0.873 2.050 1.846) 2.893 8.232 ( -2.286 -0.467 3.333) 4.069 8.648 ( -2.629 -1.021 2.265) 3.617 8.835 ( -2.265 -3.568 -0.565) 4.263 8.878 ( -6.232 -2.425 1.755) 6.914 9.092 ( -1.304 1.945 -4.541) 5.109 9.208 ( 0.400 -1.286 -2.622) 2.948 ======================= Grid point 9 (7/71) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.365 -0.826 0.025) 0.903 1.327 ( 3.691 3.596 3.140) 6.034 1.459 ( -0.072 0.640 -0.486) 0.807 1.672 ( 6.914 5.989 2.504) 9.483 1.767 ( 7.858 5.009 5.963) 11.063 2.201 ( -0.461 2.067 -5.514) 5.907 2.388 ( -3.996 0.894 0.307) 4.106 2.415 ( -6.180 -5.607 1.894) 8.557 2.558 ( -2.698 -4.620 -1.194) 5.481 2.756 ( 1.312 -4.412 1.523) 4.848 2.893 ( 1.876 -0.497 5.430) 5.766 3.027 ( 2.636 4.338 2.905) 5.849 3.143 ( 4.779 -3.051 2.833) 6.338 3.318 ( 5.362 2.933 4.466) 7.570 3.581 ( -4.274 -1.697 -2.310) 5.146 3.713 ( 1.344 -4.322 1.292) 4.707 3.863 ( -1.253 1.030 -0.915) 1.863 4.013 ( -3.834 -5.734 -2.429) 7.313 4.318 ( -0.275 0.240 -1.768) 1.805 4.758 ( 0.760 10.887 -2.009) 11.097 5.264 ( 0.031 -0.435 -3.454) 3.482 5.442 ( 3.791 -0.937 -1.078) 4.051 5.731 ( 1.023 -0.605 -6.437) 6.546 6.046 ( 2.790 -6.481 -2.258) 7.408 6.185 ( 1.478 1.887 -1.571) 2.866 6.320 ( -5.567 -2.263 -1.084) 6.106 6.452 ( 2.027 4.360 -2.184) 5.281 6.587 ( 3.221 2.040 1.360) 4.048 6.878 ( -1.238 -4.615 -0.107) 4.779 6.993 ( -0.602 2.595 -2.510) 3.660 7.296 ( -0.303 4.492 5.570) 7.162 7.647 ( -2.297 0.954 -1.491) 2.899 7.737 ( -3.279 3.424 1.604) 5.005 7.917 ( 1.577 -2.967 4.094) 5.296 8.049 ( 1.089 -0.199 -0.078) 1.110 8.197 ( 0.873 0.989 3.016) 3.292 8.401 ( 5.362 3.087 3.711) 7.215 8.615 ( -2.444 -3.732 0.050) 4.462 8.714 ( -4.582 2.583 -1.047) 5.363 8.837 ( -0.949 -1.865 1.147) 2.387 8.997 ( -0.376 -1.004 -2.434) 2.659 9.155 ( -0.355 -1.443 -1.978) 2.474 ======================= Grid point 10 (8/71) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.279 -0.794 -0.344) 0.909 1.364 ( -1.687 1.785 -1.747) 3.014 1.417 ( -3.566 3.027 -2.042) 5.104 1.608 ( -2.268 4.032 -6.654) 8.104 1.880 ( -7.447 6.739 -10.116) 14.255 2.066 ( 2.306 0.870 3.839) 4.562 2.363 ( -1.168 -3.190 3.401) 4.807 2.500 ( 2.679 -0.205 5.155) 5.813 2.569 ( 1.968 -5.183 3.434) 6.522 2.802 ( 0.548 -3.654 -0.097) 3.696 2.978 ( -0.711 2.008 -5.942) 6.312 3.024 ( 5.972 -3.142 -1.277) 6.868 3.173 ( -4.244 1.637 -6.223) 7.708 3.305 ( -2.876 2.443 -2.612) 4.589 3.607 ( 3.491 -2.509 -1.866) 4.686 3.766 ( 0.962 -0.753 5.975) 6.099 3.860 ( 3.525 -0.120 1.219) 3.732 4.034 ( 1.994 -4.970 1.945) 5.697 4.274 ( -0.304 -0.978 0.528) 1.152 4.729 ( -1.031 9.256 -0.558) 9.330 5.152 ( -5.678 0.519 -1.446) 5.882 5.463 ( 2.401 -0.919 -2.712) 3.737 5.715 ( 4.612 -0.606 -0.737) 4.709 6.022 ( -3.960 -4.392 -2.094) 6.274 6.166 ( 0.581 -0.215 -0.817) 1.026 6.226 ( -1.161 2.065 0.799) 2.500 6.454 ( -0.732 2.024 -3.327) 3.963 6.614 ( 2.160 -2.262 1.108) 3.318 6.890 ( 0.645 -1.768 0.142) 1.887 7.013 ( 1.699 0.696 3.030) 3.543 7.342 ( -4.325 7.531 0.124) 8.685 7.526 ( -6.174 1.018 4.277) 7.579 7.733 ( 1.729 0.293 -1.211) 2.131 7.985 ( -1.920 -1.167 -0.755) 2.371 8.033 ( -2.835 0.112 0.715) 2.926 8.227 ( 0.390 3.874 -2.072) 4.410 8.392 ( 0.866 -0.694 -3.246) 3.431 8.577 ( -5.175 -0.008 3.074) 6.019 8.757 ( 6.903 -3.295 -1.227) 7.747 8.889 ( 2.179 0.405 2.990) 3.722 9.019 ( 2.378 -0.187 2.805) 3.682 9.125 ( -0.297 -2.295 -0.720) 2.423 ======================= Grid point 11 (9/71) ======================= q-point: ( 0.00 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 0.875 -0.589 -1.721) 2.018 1.112 ( -9.411 7.248 -11.501) 16.534 1.125 ( -8.738 9.830 -13.155) 18.602 1.507 ( 0.166 -1.273 -2.377) 2.702 1.611 ( -3.059 3.802 -3.294) 5.888 2.118 ( -7.318 9.708 -15.920) 20.031 2.184 ( -5.721 4.405 -2.504) 7.642 2.580 ( 2.217 -1.121 1.221) 2.768 2.656 ( 0.573 -3.170 -0.525) 3.264 2.752 ( 2.410 -0.576 1.114) 2.717 2.793 ( -0.938 0.101 -1.499) 1.771 3.016 ( 3.099 -2.932 -7.366) 8.512 3.190 ( 5.166 -5.284 3.037) 7.990 3.353 ( 0.555 -0.793 4.090) 4.203 3.665 ( 6.679 -2.090 -0.355) 7.007 3.805 ( -0.570 -2.854 -1.907) 3.480 3.995 ( -0.990 -1.424 3.995) 4.355 4.087 ( 2.428 1.731 2.153) 3.678 4.322 ( 2.647 -4.294 0.071) 5.045 4.684 ( -6.684 5.081 2.410) 8.735 4.984 ( -5.348 6.777 -2.499) 8.987 5.445 ( 0.705 -0.705 -2.662) 2.842 5.847 ( 3.801 -3.300 3.610) 6.195 5.956 ( -1.300 -0.321 4.139) 4.351 6.169 ( -0.654 -0.730 1.000) 1.400 6.241 ( -0.335 4.383 0.826) 4.473 6.310 ( -3.944 3.853 -2.377) 6.005 6.759 ( 6.348 -7.188 1.586) 9.720 6.917 ( 1.185 -1.258 0.471) 1.791 7.063 ( -3.034 -1.038 1.891) 3.723 7.173 ( -4.144 4.596 -2.395) 6.635 7.596 ( -3.212 5.100 7.587) 9.690 7.732 ( 3.035 3.127 -4.600) 6.336 7.816 ( -6.381 -0.996 -5.773) 8.662 7.923 ( -1.750 2.495 -3.120) 4.361 8.240 ( 1.450 -0.681 -2.049) 2.600 8.356 ( 3.189 -2.394 -3.307) 5.181 8.594 ( -2.140 0.523 5.849) 6.250 8.869 ( 5.040 -3.183 0.889) 6.027 8.993 ( 1.045 0.872 3.259) 3.532 9.086 ( -1.085 -3.862 -1.443) 4.263 9.148 ( 2.941 -0.555 2.218) 3.725 ======================= Grid point 13 (10/71) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.271 0.652 -0.000) 0.706 1.264 ( 8.823 10.681 -0.000) 13.854 1.332 ( 10.138 10.491 -0.000) 14.589 1.505 ( 0.863 2.424 -0.000) 2.573 1.703 ( 6.285 2.702 0.000) 6.841 2.218 ( 4.982 1.040 0.000) 5.089 2.351 ( 1.664 6.994 -0.000) 7.189 2.476 ( 2.304 2.822 -0.000) 3.643 2.572 ( -2.549 -4.183 0.000) 4.899 2.631 ( 0.099 -2.695 0.000) 2.697 2.800 ( 2.168 3.168 -0.000) 3.839 2.825 ( -4.479 2.019 -0.000) 4.913 3.089 ( 1.559 -2.129 0.000) 2.638 3.238 ( -5.671 -8.682 0.000) 10.370 3.423 ( -6.516 -5.992 -0.000) 8.853 3.641 ( 3.303 -3.283 0.000) 4.657 3.950 ( -7.725 -0.790 -0.000) 7.766 4.171 ( -4.940 -2.049 -0.000) 5.348 4.268 ( 4.380 0.437 0.000) 4.402 5.084 ( 0.105 10.713 -0.000) 10.714 5.142 ( 9.895 -0.910 0.000) 9.937 5.366 ( -1.191 -1.145 -0.000) 1.652 5.954 ( 0.926 -2.503 0.000) 2.669 6.115 ( -2.255 -1.340 -0.000) 2.623 6.196 ( 0.239 0.719 -0.000) 0.758 6.487 ( 3.879 5.717 -0.000) 6.909 6.536 ( -4.133 4.975 -0.000) 6.468 6.570 ( 4.275 -0.538 0.000) 4.308 6.836 ( -0.528 -4.402 0.000) 4.434 7.095 ( -0.988 1.624 -0.000) 1.901 7.271 ( 2.722 4.945 -0.000) 5.645 7.612 ( -1.895 -3.612 0.000) 4.079 7.793 ( -2.886 5.456 -0.000) 6.172 7.844 ( -2.006 0.942 -0.000) 2.216 7.866 ( 7.850 0.482 0.000) 7.864 8.158 ( -1.750 -0.328 -0.000) 1.781 8.243 ( 7.753 5.700 0.000) 9.623 8.568 ( 0.689 -5.469 0.000) 5.512 8.683 ( -5.085 -6.939 0.000) 8.603 8.818 ( -4.268 -2.776 -0.000) 5.092 9.199 ( 0.498 -2.023 0.000) 2.083 9.206 ( -1.986 2.245 -0.000) 2.997 ======================= Grid point 14 (11/71) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 0.516 -0.483 -0.010) 0.707 1.388 ( 2.197 5.811 1.184) 6.324 1.469 ( -0.177 0.248 0.183) 0.355 1.686 ( 11.464 6.705 5.709) 14.456 1.846 ( 5.847 3.434 2.420) 7.200 2.199 ( -3.968 -2.612 -0.131) 4.753 2.258 ( -5.689 -3.707 -0.665) 6.823 2.442 ( -2.451 -0.205 -1.088) 2.689 2.620 ( 0.174 -4.118 0.798) 4.198 2.650 ( -3.992 2.734 -5.781) 7.538 2.748 ( 2.228 0.566 6.981) 7.350 2.955 ( 3.054 -2.480 4.740) 6.160 3.156 ( 0.647 0.466 -2.790) 2.902 3.261 ( 5.998 2.035 4.287) 7.648 3.411 ( 6.051 -5.265 3.876) 8.908 3.691 ( 2.933 -3.594 -1.338) 4.828 3.789 ( -8.232 -4.076 2.572) 9.539 4.069 ( -4.170 2.291 -1.820) 5.094 4.317 ( 0.460 -1.324 -0.682) 1.559 5.031 ( -1.397 10.179 -2.336) 10.537 5.279 ( 1.043 -3.034 -2.343) 3.972 5.405 ( 5.413 -2.938 1.755) 6.404 5.884 ( 2.050 -0.139 -8.254) 8.506 6.001 ( -1.277 -5.278 -5.426) 7.677 6.236 ( 1.431 0.265 -0.041) 1.456 6.375 ( -1.877 4.492 -3.892) 6.233 6.584 ( 1.492 1.669 -1.084) 2.487 6.630 ( 3.061 3.014 -0.273) 4.304 6.801 ( -2.343 -3.250 -2.282) 4.611 7.063 ( -1.322 1.468 -0.638) 2.076 7.323 ( 0.187 6.087 2.957) 6.769 7.625 ( 0.083 -3.882 3.412) 5.169 7.778 ( -4.793 1.771 -0.158) 5.112 7.802 ( -0.525 1.852 3.641) 4.119 8.000 ( 1.549 0.216 2.877) 3.275 8.194 ( 3.034 4.306 3.065) 6.094 8.430 ( 5.426 3.336 -0.520) 6.391 8.528 ( -1.256 -3.085 0.729) 3.410 8.642 ( -4.409 -4.831 5.119) 8.305 8.754 ( -2.817 -3.480 1.393) 4.689 9.109 ( -1.015 2.071 -5.306) 5.785 9.175 ( -0.061 -1.329 -2.699) 3.009 ======================= Grid point 15 (12/71) ======================= q-point: ( 0.00 -0.67 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.621 -0.630 -0.299) 0.933 1.415 ( -0.573 2.879 0.035) 2.936 1.447 ( -1.513 0.071 0.188) 1.526 1.872 ( -1.110 4.400 -2.275) 5.076 1.991 ( 0.640 3.028 1.857) 3.609 2.085 ( -6.609 -6.152 1.692) 9.187 2.246 ( 1.714 -1.373 2.540) 3.358 2.401 ( -0.054 5.439 -0.711) 5.486 2.496 ( 4.109 -1.240 -2.608) 5.022 2.672 ( 2.490 -5.032 1.811) 5.899 2.929 ( 4.664 -3.563 2.218) 6.274 3.020 ( -2.989 -0.861 2.364) 3.907 3.169 ( 2.116 0.269 2.607) 3.369 3.418 ( 2.284 -3.360 3.348) 5.265 3.560 ( -1.908 -0.174 2.360) 3.040 3.737 ( 1.819 -6.627 -2.858) 7.443 3.805 ( -1.836 1.887 2.906) 3.921 3.982 ( 7.242 5.517 -1.878) 9.296 4.256 ( -2.838 -2.526 -1.691) 4.159 4.918 ( -5.036 5.111 -2.878) 7.731 5.203 ( -2.358 0.717 -2.254) 3.340 5.493 ( 3.291 -3.144 -3.387) 5.674 5.774 ( 3.204 -1.474 -6.589) 7.473 5.960 ( 3.414 -3.697 -1.228) 5.180 6.209 ( -1.122 -0.356 -2.911) 3.140 6.301 ( 1.095 3.757 -2.340) 4.559 6.521 ( -1.508 -0.513 -3.881) 4.195 6.607 ( -2.408 -0.373 -1.528) 2.876 6.800 ( 1.465 -1.643 4.014) 4.578 7.023 ( -0.164 1.135 -2.461) 2.715 7.415 ( -1.152 6.434 7.227) 9.744 7.593 ( -6.860 4.551 -4.064) 9.181 7.698 ( -1.924 -2.315 3.727) 4.791 7.919 ( 4.764 0.286 1.635) 5.044 8.049 ( -2.312 1.660 2.902) 4.065 8.310 ( -2.603 1.743 1.342) 3.408 8.384 ( 0.339 1.037 1.859) 2.155 8.543 ( -4.093 0.147 1.692) 4.432 8.713 ( 2.897 -7.310 0.187) 7.865 8.802 ( 2.875 1.295 3.630) 4.809 9.011 ( 0.681 1.258 -2.896) 3.230 9.119 ( 0.641 -1.397 -2.671) 3.081 ======================= Grid point 16 (13/71) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.802 -0.281 -0.247) 0.885 1.345 ( -2.986 2.228 -4.190) 5.606 1.426 ( -1.502 2.353 -0.291) 2.807 1.680 ( -3.041 4.580 -8.862) 10.429 1.778 ( -7.323 3.517 -6.914) 10.668 2.109 ( -1.737 -0.311 3.888) 4.270 2.339 ( 3.129 1.914 4.317) 5.665 2.490 ( 0.843 -4.345 4.139) 6.060 2.638 ( 6.581 -0.409 0.748) 6.636 2.735 ( 0.438 -0.929 0.113) 1.034 3.006 ( -0.431 0.302 -3.666) 3.703 3.015 ( 2.681 -5.275 0.065) 5.918 3.208 ( 0.416 2.969 -7.343) 7.931 3.309 ( -4.732 5.797 -5.309) 9.175 3.576 ( 1.866 -5.483 5.410) 7.925 3.718 ( 1.088 -1.407 2.177) 2.811 3.927 ( 3.774 -5.449 1.160) 6.729 4.036 ( 1.560 1.082 -0.509) 1.966 4.269 ( 2.056 -0.297 1.595) 2.619 4.723 ( -9.814 1.116 -0.663) 9.899 5.143 ( -0.452 5.339 -0.269) 5.364 5.460 ( 0.922 -2.296 -2.606) 3.593 5.737 ( 0.336 -4.754 -1.949) 5.149 5.981 ( 3.767 3.403 -2.486) 5.652 6.156 ( -0.405 -0.252 -0.368) 0.602 6.306 ( -0.657 3.865 0.783) 3.998 6.455 ( -0.140 -1.260 -3.019) 3.275 6.580 ( 0.697 -2.429 1.938) 3.185 6.890 ( 1.908 -0.544 0.874) 2.168 6.971 ( -2.219 -1.337 0.986) 2.772 7.348 ( -5.929 3.667 -3.712) 7.897 7.566 ( -1.477 7.102 7.119) 10.163 7.739 ( -0.496 -2.124 2.594) 3.389 7.951 ( 0.891 2.210 -4.247) 4.870 8.038 ( -0.583 2.375 -1.091) 2.678 8.237 ( -0.752 -2.186 -1.430) 2.719 8.409 ( -2.411 1.183 -1.998) 3.348 8.539 ( 0.541 3.967 3.730) 5.472 8.774 ( 3.144 -6.165 1.148) 7.015 8.919 ( 2.448 -2.800 1.854) 4.155 8.987 ( -2.347 -1.255 0.680) 2.747 9.132 ( 2.526 -0.089 0.302) 2.545 ======================= Grid point 18 (14/71) ======================= q-point: ( 0.00 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -0.063 1.604 -0.670) 1.739 1.129 ( 11.328 13.116 -6.296) 18.438 1.217 ( 6.556 14.816 -6.969) 17.637 1.493 ( 0.465 1.095 -0.506) 1.293 1.601 ( 5.240 2.853 -2.549) 6.488 2.102 ( 7.053 16.353 -9.227) 20.058 2.299 ( 3.366 8.257 -0.771) 8.950 2.509 ( -2.131 -6.393 1.151) 6.836 2.603 ( -2.217 -2.014 -0.923) 3.134 2.696 ( 0.202 -3.327 -4.064) 5.256 2.811 ( 0.140 3.116 -0.063) 3.119 2.883 ( -2.331 -1.354 -0.196) 2.703 3.132 ( -5.545 -4.292 1.511) 7.173 3.341 ( -3.127 -6.875 2.165) 7.857 3.530 ( -5.430 -4.222 0.351) 6.887 3.689 ( -3.748 -1.534 -5.577) 6.892 4.026 ( -0.873 -4.261 1.877) 4.737 4.125 ( 4.433 1.350 1.888) 5.004 4.312 ( -5.539 -0.240 -0.237) 5.549 4.815 ( 14.141 -0.831 2.839) 14.447 5.155 ( -3.160 12.890 1.478) 13.354 5.402 ( -0.381 0.431 -1.640) 1.738 5.876 ( -1.083 -2.628 5.772) 6.434 6.105 ( -2.814 2.073 4.765) 5.910 6.207 ( -0.838 0.887 1.678) 2.075 6.331 ( 4.352 5.021 3.191) 7.371 6.397 ( 4.416 1.901 3.708) 6.071 6.675 ( -3.307 -3.349 -0.409) 4.724 6.874 ( -3.017 -3.816 -0.168) 4.868 7.104 ( 1.507 0.255 -0.388) 1.577 7.228 ( 4.046 4.543 -2.819) 6.705 7.608 ( 2.317 0.188 -0.759) 2.445 7.730 ( 3.379 -0.043 1.260) 3.606 7.881 ( 0.634 0.386 -3.778) 3.850 7.926 ( -2.746 11.934 -3.958) 12.870 8.159 ( 2.832 -0.432 -1.660) 3.311 8.221 ( -1.221 -3.351 -2.077) 4.127 8.603 ( -1.415 -6.970 -5.124) 8.766 8.761 ( -3.001 -5.330 1.876) 6.398 8.909 ( -1.932 -2.538 -1.888) 3.707 9.137 ( 1.662 -1.725 3.014) 3.850 9.197 ( -1.660 1.521 4.004) 4.593 ======================= Grid point 19 (15/71) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 67 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.000 0.000 0.000) 0.000 1.454 ( 0.000 -0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 -0.000) 0.000 1.775 ( 0.000 0.000 -0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.239 ( 0.000 0.000 -0.000) 0.000 2.433 ( 0.000 0.000 -0.000) 0.000 2.585 ( 0.000 0.000 0.000) 0.000 2.716 ( -0.000 -0.000 -0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 3.160 ( 0.000 -0.000 0.000) 0.000 3.225 ( 0.000 0.000 0.000) 0.000 3.476 ( -0.000 -0.000 0.000) 0.000 3.498 ( 0.000 0.000 -0.000) 0.000 3.751 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 -0.000) 0.000 4.318 ( 0.000 0.000 0.000) 0.000 5.215 ( 0.000 -0.000 0.000) 0.000 5.246 ( -0.000 0.000 -0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.972 ( -0.000 0.000 -0.000) 0.000 6.018 ( 0.000 0.000 0.000) 0.000 6.239 ( 0.000 0.000 -0.000) 0.000 6.516 ( 0.000 0.000 -0.000) 0.000 6.555 ( 0.000 -0.000 0.000) 0.000 6.668 ( 0.000 -0.000 0.000) 0.000 6.826 ( 0.000 0.000 -0.000) 0.000 7.091 ( 0.000 0.000 0.000) 0.000 7.360 ( 0.000 0.000 -0.000) 0.000 7.520 ( 0.000 0.000 -0.000) 0.000 7.778 ( 0.000 0.000 -0.000) 0.000 7.785 ( 0.000 0.000 -0.000) 0.000 8.002 ( 0.000 0.000 0.000) 0.000 8.239 ( 0.000 0.000 -0.000) 0.000 8.421 ( 0.000 0.000 0.000) 0.000 8.507 ( 0.000 0.000 0.000) 0.000 8.549 ( 0.000 0.000 -0.000) 0.000 8.666 ( 0.000 -0.000 0.000) 0.000 9.178 ( 0.000 0.000 -0.000) 0.000 9.206 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 21 (16/71) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.627 -0.506 -0.143) 0.818 1.417 ( -3.728 -2.649 0.727) 4.631 1.467 ( -0.208 1.243 0.829) 1.509 1.682 ( -7.753 -11.439 4.812) 14.633 1.825 ( -3.143 -6.102 4.571) 8.246 2.148 ( -0.631 3.831 -2.047) 4.390 2.292 ( 3.953 6.380 -0.731) 7.540 2.490 ( 3.536 3.178 1.097) 4.879 2.585 ( 0.640 -1.334 -1.345) 1.999 2.660 ( 0.492 2.126 -2.753) 3.513 2.818 ( 2.817 -1.332 1.785) 3.591 2.907 ( -0.593 -2.584 4.746) 5.436 3.086 ( -3.468 -0.376 4.721) 5.870 3.301 ( -0.015 -3.372 0.202) 3.378 3.378 ( 1.552 -9.641 1.257) 9.845 3.611 ( 2.421 1.727 2.401) 3.822 3.904 ( 6.443 4.500 0.309) 7.864 4.111 ( 3.233 4.186 0.806) 5.351 4.264 ( -3.158 -0.916 -2.448) 4.100 5.034 ( -9.704 2.023 -2.459) 10.213 5.267 ( 1.946 -2.050 -3.397) 4.419 5.410 ( 3.285 -4.974 2.664) 6.529 5.865 ( -1.173 -1.402 -6.043) 6.313 6.018 ( 5.975 0.735 -6.317) 8.727 6.225 ( -0.493 -1.463 -0.450) 1.608 6.447 ( -1.199 2.146 -4.916) 5.496 6.550 ( -0.501 -4.335 -3.340) 5.495 6.649 ( -5.170 -1.958 -1.623) 5.762 6.742 ( 0.756 4.370 1.862) 4.810 7.098 ( 0.495 1.420 -1.024) 1.819 7.372 ( -2.197 -1.002 3.615) 4.347 7.570 ( 1.011 0.306 2.133) 2.380 7.756 ( -3.300 4.365 -1.336) 5.633 7.884 ( 2.904 1.579 5.548) 6.458 8.003 ( -0.007 -1.673 1.742) 2.415 8.223 ( -3.809 -4.989 2.144) 6.633 8.395 ( -2.197 -3.674 1.569) 4.560 8.447 ( -2.914 2.747 2.650) 4.802 8.621 ( 1.155 2.241 1.425) 2.896 8.782 ( 5.960 2.773 2.699) 7.106 9.124 ( -1.529 2.061 -3.052) 3.988 9.180 ( 2.097 -0.697 -4.687) 5.182 ======================= Grid point 22 (17/71) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 0.778 -0.410 -0.037) 0.881 1.370 ( -3.259 -2.583 1.736) 4.506 1.459 ( -1.157 0.408 -0.753) 1.440 1.622 ( -5.780 -9.620 3.443) 11.739 1.838 ( -6.474 -7.736 8.145) 12.966 2.107 ( 1.180 3.874 -5.844) 7.110 2.328 ( 2.114 4.414 1.552) 5.134 2.521 ( -0.723 5.476 -3.472) 6.524 2.632 ( 5.881 1.742 2.065) 6.472 2.695 ( 3.171 -1.856 1.084) 3.830 2.899 ( 0.346 -2.869 2.270) 3.675 2.979 ( -0.071 -0.767 4.412) 4.479 3.181 ( -0.323 -6.179 5.238) 8.107 3.280 ( -2.368 -4.080 2.771) 5.471 3.526 ( 5.356 -0.276 2.516) 5.924 3.727 ( 2.440 2.380 0.209) 3.415 3.872 ( 0.827 3.374 -3.327) 4.810 4.115 ( -3.159 -1.582 -3.691) 5.109 4.265 ( 5.813 2.486 -0.364) 6.333 4.759 ( -11.327 -0.147 -2.253) 11.550 5.229 ( 1.053 -0.100 -2.807) 2.999 5.457 ( 0.659 -3.307 -1.536) 3.706 5.746 ( 0.157 -1.792 -5.554) 5.838 6.068 ( 6.674 -1.061 -1.935) 7.029 6.184 ( -0.416 -0.367 -2.989) 3.040 6.320 ( -1.342 -3.139 -3.197) 4.677 6.420 ( -3.246 -0.446 0.675) 3.346 6.592 ( -0.580 1.977 -0.599) 2.146 6.846 ( 2.891 1.178 2.254) 3.850 7.045 ( -1.469 2.208 -3.804) 4.637 7.371 ( -6.548 -1.139 3.646) 7.581 7.630 ( 0.661 3.167 2.551) 4.120 7.644 ( -0.964 0.512 -1.296) 1.694 7.988 ( -2.046 -1.642 2.791) 3.830 8.078 ( 3.011 1.985 -1.003) 3.743 8.193 ( -1.947 -1.861 2.826) 3.904 8.388 ( -3.688 -7.644 4.094) 9.422 8.542 ( 3.590 6.991 4.206) 8.914 8.656 ( 1.698 0.565 -0.669) 1.911 8.892 ( 0.250 1.111 0.144) 1.147 9.034 ( -0.660 2.327 -2.703) 3.627 9.141 ( 2.267 -0.635 -2.545) 3.467 ======================= Grid point 39 (18/71) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( -22.617 2.911 -0.000) 22.804 0.477 ( -21.114 -0.094 -0.000) 21.115 0.817 ( -4.939 0.428 -0.000) 4.958 0.955 ( -41.447 -1.825 -0.000) 41.487 1.534 ( -0.339 -0.722 0.000) 0.798 1.562 ( -3.066 0.615 -0.000) 3.127 2.331 ( 1.274 0.037 0.000) 1.275 2.620 ( 1.112 0.512 0.000) 1.225 2.659 ( 2.272 0.028 0.000) 2.272 2.696 ( 1.312 -1.919 0.000) 2.325 2.741 ( -1.471 1.579 -0.000) 2.158 3.004 ( 7.054 0.516 0.000) 7.073 3.357 ( 5.245 -0.380 0.000) 5.259 3.451 ( -1.338 -0.059 -0.000) 1.339 3.706 ( 6.369 -1.057 0.000) 6.456 3.751 ( -0.463 -1.173 0.000) 1.262 4.060 ( 0.769 -3.099 0.000) 3.193 4.178 ( 1.585 0.277 0.000) 1.609 4.410 ( 7.112 2.830 0.000) 7.655 4.570 ( -1.820 4.337 -0.000) 4.704 4.989 ( -14.782 -4.207 -0.000) 15.369 5.360 ( -1.234 0.002 -0.000) 1.234 6.062 ( 2.746 -4.317 0.000) 5.116 6.125 ( -0.824 -1.044 0.000) 1.330 6.175 ( 0.114 4.158 -0.000) 4.159 6.299 ( -0.455 2.502 -0.000) 2.543 6.371 ( -4.378 -2.193 -0.000) 4.896 6.744 ( 3.626 2.490 0.000) 4.399 6.918 ( -5.662 4.051 -0.000) 6.962 6.997 ( 1.395 -2.173 0.000) 2.582 7.169 ( 3.287 0.241 0.000) 3.296 7.490 ( -1.899 -0.861 -0.000) 2.085 7.605 ( -8.359 1.444 -0.000) 8.482 7.714 ( -4.049 -1.105 -0.000) 4.197 7.888 ( 1.325 -0.106 0.000) 1.329 8.137 ( 1.893 -0.020 0.000) 1.893 8.367 ( 6.473 0.098 0.000) 6.474 8.608 ( 0.177 -1.027 0.000) 1.042 8.936 ( 3.653 -0.221 0.000) 3.659 8.991 ( 3.445 -1.775 0.000) 3.875 9.150 ( -0.063 1.846 -0.000) 1.847 9.222 ( -1.793 -0.453 -0.000) 1.849 ======================= Grid point 40 (19/71) ======================= q-point: ( 0.08 0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( -0.000 -0.000 22.651) 22.651 0.456 ( -0.000 -0.000 22.651) 22.651 0.793 ( -0.000 -0.000 13.520) 13.520 1.006 ( -0.000 -0.000 30.909) 30.909 1.534 ( -0.000 -0.000 0.448) 0.448 1.534 ( -0.000 -0.000 0.448) 0.448 2.274 ( 0.000 0.000 -5.794) 5.794 2.668 ( -0.000 -0.000 1.623) 1.623 2.698 ( 0.000 0.000 -0.289) 0.289 2.698 ( 0.000 0.000 -0.289) 0.289 2.756 ( -0.000 -0.000 5.652) 5.652 3.076 ( 0.000 0.000 -1.964) 1.964 3.390 ( 0.000 0.000 -1.645) 1.645 3.390 ( 0.000 0.000 -1.645) 1.645 3.725 ( 0.000 0.000 -2.630) 2.630 3.893 ( -0.000 -0.000 3.629) 3.629 4.010 ( 0.000 0.000 -0.809) 0.809 4.010 ( 0.000 0.000 -0.809) 0.809 4.548 ( -0.000 -0.000 0.097) 0.097 4.548 ( -0.000 -0.000 0.097) 0.097 4.665 ( -0.000 -0.000 3.467) 3.467 5.381 ( -0.000 -0.000 3.368) 3.368 6.043 ( 0.000 0.000 -4.360) 4.360 6.043 ( 0.000 0.000 -4.360) 4.360 6.122 ( -0.000 -0.000 0.891) 0.891 6.253 ( 0.000 0.000 -3.635) 3.635 6.253 ( 0.000 0.000 -3.635) 3.635 6.874 ( -0.000 -0.000 2.532) 2.532 7.016 ( 0.000 0.000 -0.208) 0.208 7.016 ( 0.000 0.000 -0.208) 0.208 7.165 ( 0.000 0.000 -4.001) 4.001 7.581 ( 0.000 0.000 -2.248) 2.248 7.590 ( -0.000 -0.000 7.615) 7.615 7.590 ( -0.000 -0.000 7.615) 7.615 7.867 ( 0.000 0.000 -2.770) 2.770 8.191 ( -0.000 -0.000 3.898) 3.898 8.443 ( 0.000 0.000 -0.291) 0.291 8.703 ( 0.000 0.000 -8.416) 8.416 9.010 ( 0.000 0.000 -1.581) 1.581 9.010 ( 0.000 0.000 -1.581) 1.581 9.065 ( -0.000 -0.000 3.943) 3.943 9.241 ( 0.000 0.000 -0.754) 0.754 ======================= Grid point 41 (20/71) ======================= q-point: ( 0.08 0.25 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -1.170 0.290 1.579) 1.987 0.965 ( 7.178 -0.277 16.931) 18.392 1.059 ( 13.089 -0.338 14.198) 19.314 1.527 ( -1.161 -1.087 3.509) 3.853 1.561 ( 1.100 1.039 1.807) 2.357 1.994 ( 18.578 0.469 28.476) 34.004 2.161 ( 0.672 -0.131 -5.012) 5.058 2.596 ( -4.491 0.320 -2.637) 5.218 2.688 ( -0.440 -1.327 0.529) 1.495 2.737 ( 2.067 1.055 -1.065) 2.554 2.810 ( -3.167 -0.170 1.551) 3.530 3.049 ( -3.662 0.053 7.059) 7.953 3.259 ( -5.948 -0.206 -3.721) 7.019 3.346 ( 0.145 0.086 -4.529) 4.532 3.717 ( 0.252 1.768 0.512) 1.857 3.836 ( -4.038 -1.507 0.508) 4.340 3.952 ( -2.428 -0.508 -4.066) 4.763 4.103 ( 4.990 1.335 -1.324) 5.333 4.409 ( -7.799 -0.557 0.195) 7.821 4.563 ( 1.251 -0.768 0.011) 1.468 4.931 ( 12.229 0.574 1.985) 12.402 5.452 ( -1.080 0.005 3.547) 3.708 5.870 ( -5.515 0.216 -4.329) 7.014 5.974 ( 3.321 -0.700 -4.102) 5.324 6.171 ( -0.391 -1.049 0.377) 1.181 6.217 ( 2.049 2.651 -1.032) 3.506 6.262 ( 4.168 -0.670 2.250) 4.784 6.846 ( -9.009 0.621 -1.511) 9.156 6.956 ( -1.224 -0.492 -1.327) 1.871 7.004 ( 1.026 -2.034 0.744) 2.397 7.138 ( 4.035 0.311 -0.353) 4.062 7.545 ( 6.620 0.820 -8.835) 11.070 7.708 ( -3.168 1.400 7.022) 7.829 7.830 ( 6.142 -2.583 6.550) 9.343 7.889 ( 3.278 0.971 2.134) 4.030 8.242 ( -3.070 0.367 1.812) 3.584 8.386 ( -3.635 0.291 1.741) 4.041 8.589 ( 2.387 -0.738 -5.542) 6.079 8.941 ( -2.316 0.654 -1.836) 3.027 8.957 ( -2.136 0.539 -1.956) 2.946 9.092 ( -1.576 -1.195 -0.750) 2.115 9.181 ( -2.077 0.448 -0.953) 2.329 ======================= Grid point 42 (21/71) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -0.245 0.014 0.152) 0.289 1.319 ( 3.178 -1.118 6.262) 7.111 1.396 ( 3.042 0.999 1.371) 3.483 1.604 ( -0.598 2.851 3.970) 4.924 1.762 ( 7.720 -4.034 11.517) 14.440 2.071 ( -1.818 1.352 -4.887) 5.387 2.398 ( 0.672 -1.202 -3.850) 4.089 2.490 ( -2.358 0.066 -3.672) 4.365 2.654 ( 2.034 3.060 -2.967) 4.723 2.796 ( 0.817 -3.976 1.354) 4.279 2.971 ( 0.885 1.963 7.426) 7.732 3.055 ( -6.932 -0.518 1.957) 7.222 3.190 ( 5.319 2.395 7.704) 9.663 3.272 ( 1.078 -0.988 -0.108) 1.466 3.600 ( -8.288 -1.467 -8.266) 11.797 3.755 ( 1.408 -1.621 -2.414) 3.231 3.907 ( -1.089 3.468 2.471) 4.395 4.120 ( -1.010 -1.173 -0.903) 1.792 4.281 ( -3.389 0.812 -0.216) 3.492 4.596 ( 0.947 -0.704 0.742) 1.394 5.144 ( 6.473 -0.339 0.653) 6.515 5.472 ( -2.927 -0.119 3.097) 4.263 5.727 ( -4.838 0.715 1.391) 5.084 6.046 ( 4.816 -1.790 1.787) 5.440 6.165 ( -0.641 -0.897 1.191) 1.623 6.251 ( 2.937 3.801 -0.557) 4.835 6.439 ( 1.486 0.884 3.957) 4.318 6.624 ( -5.333 -1.849 -2.601) 6.214 6.907 ( -0.517 -0.101 -1.076) 1.198 6.969 ( -1.697 -2.249 -1.135) 3.037 7.274 ( 4.407 0.877 0.449) 4.516 7.532 ( 7.929 1.429 -4.997) 9.480 7.736 ( -2.087 0.175 -0.009) 2.095 7.968 ( 1.268 -1.344 2.631) 3.215 8.042 ( 3.186 -0.257 -0.599) 3.252 8.208 ( 0.223 1.778 1.838) 2.567 8.387 ( -1.815 -0.585 2.419) 3.081 8.568 ( 4.462 -1.292 -2.784) 5.415 8.823 ( -7.894 -0.117 -2.409) 8.255 8.881 ( -2.218 2.804 0.276) 3.586 8.999 ( -0.596 -2.027 -2.187) 3.041 9.155 ( 0.015 0.341 -0.497) 0.603 ======================= Grid point 43 (22/71) ======================= q-point: ( 0.08 -0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -0.310 -0.069 -0.061) 0.324 1.304 ( -5.825 1.864 -4.082) 7.353 1.446 ( -0.417 -0.297 1.142) 1.252 1.589 ( -5.201 -1.753 -1.084) 5.594 1.743 ( -10.114 2.318 -8.322) 13.301 2.146 ( 3.117 -2.684 7.347) 8.420 2.366 ( 4.087 -1.503 -2.142) 4.853 2.492 ( 5.252 2.381 1.053) 5.861 2.644 ( 3.007 3.040 -4.150) 5.958 2.780 ( -4.205 -3.236 -0.381) 5.319 2.879 ( -2.832 0.407 -6.188) 6.817 2.986 ( -3.151 -0.128 -4.067) 5.146 3.192 ( -9.523 0.779 -3.190) 10.073 3.265 ( 1.976 -1.803 -0.584) 2.738 3.583 ( 5.308 -0.519 3.453) 6.354 3.740 ( 4.650 -0.845 -1.702) 5.023 3.897 ( -4.408 2.164 1.381) 5.101 4.107 ( 0.952 -0.596 1.284) 1.706 4.308 ( 0.888 1.185 3.415) 3.722 4.616 ( -0.662 -0.511 0.871) 1.207 5.253 ( 0.343 -1.185 3.390) 3.608 5.458 ( -3.969 0.513 1.858) 4.412 5.743 ( -1.391 0.430 6.479) 6.640 6.121 ( -1.694 0.873 2.624) 3.243 6.189 ( -2.393 1.100 2.013) 3.315 6.315 ( 0.986 -2.186 1.985) 3.113 6.404 ( -0.728 -0.775 -1.350) 1.718 6.568 ( 0.531 0.939 -1.301) 1.691 6.904 ( 1.029 -2.455 0.198) 2.669 6.995 ( 0.799 3.145 3.647) 4.881 7.271 ( 0.501 2.202 -4.470) 5.009 7.637 ( 1.508 -0.186 1.097) 1.874 7.671 ( 2.331 -2.866 -2.947) 4.725 7.949 ( -1.316 1.331 -2.982) 3.521 8.072 ( 0.077 1.678 1.065) 1.989 8.205 ( 0.278 -0.001 -2.400) 2.416 8.349 ( -7.060 -0.901 -4.357) 8.345 8.630 ( 5.503 -4.274 -3.030) 7.598 8.674 ( 2.063 0.435 1.155) 2.404 8.867 ( -0.174 1.668 1.020) 1.963 9.020 ( 1.794 0.950 1.708) 2.653 9.167 ( 0.232 -0.332 1.726) 1.773 ======================= Grid point 44 (23/71) ======================= q-point: ( 0.08 -0.25 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -1.975 -0.182 -1.446) 2.454 0.953 ( -15.802 2.312 -7.621) 17.696 1.142 ( -17.835 0.230 -9.559) 20.237 1.473 ( -1.197 0.734 -1.171) 1.828 1.574 ( -2.598 -1.686 -0.841) 3.209 2.037 ( -26.562 -1.462 -14.513) 30.304 2.271 ( -2.161 0.445 2.486) 3.324 2.539 ( 5.948 -0.628 2.066) 6.328 2.619 ( 3.199 0.558 -0.459) 3.280 2.705 ( 2.258 -1.053 -4.429) 5.081 2.787 ( -1.524 1.916 -0.454) 2.490 2.891 ( 2.750 1.215 -1.154) 3.220 3.214 ( 4.204 0.344 3.455) 5.453 3.362 ( 5.485 -1.863 1.654) 6.024 3.633 ( 3.435 -2.652 -2.139) 4.838 3.789 ( -0.595 -3.896 -1.682) 4.285 3.937 ( 5.541 5.636 2.754) 8.369 4.148 ( 0.955 -3.792 0.554) 3.950 4.360 ( -0.252 4.033 0.636) 4.091 4.606 ( -1.980 0.694 0.733) 2.223 5.218 ( -12.067 -1.971 3.798) 12.803 5.401 ( -0.922 0.358 -1.420) 1.731 5.907 ( 2.575 -1.595 7.416) 8.010 6.143 ( -3.482 0.638 4.665) 5.856 6.171 ( -1.245 1.722 0.195) 2.134 6.294 ( -3.362 0.631 1.177) 3.617 6.386 ( -3.608 -3.665 4.634) 6.923 6.668 ( 8.324 4.078 -1.565) 9.400 6.944 ( 1.984 -2.333 0.702) 3.142 7.037 ( -2.437 3.424 0.637) 4.251 7.162 ( -0.714 1.227 -4.010) 4.254 7.576 ( -1.951 -1.067 -2.963) 3.705 7.716 ( -1.436 0.120 1.218) 1.887 7.858 ( -0.285 1.031 -3.597) 3.753 7.965 ( -13.505 -0.670 -2.266) 13.710 8.124 ( 2.641 0.006 -2.045) 3.340 8.239 ( 5.824 -0.235 -2.015) 6.168 8.640 ( 4.861 -1.557 -5.696) 7.649 8.837 ( 5.652 -3.548 2.374) 7.083 8.907 ( 2.856 1.425 0.208) 3.198 9.098 ( 1.494 1.959 2.256) 3.341 9.218 ( -0.898 -0.324 3.139) 3.281 ======================= Grid point 46 (24/71) ======================= q-point: ( 0.08 0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 4.898 4.410 5.798) 8.778 0.864 ( 12.498 14.063 11.384) 21.990 0.936 ( 8.045 10.125 5.620) 14.100 1.421 ( 7.995 7.753 9.858) 14.873 1.572 ( 3.821 0.795 1.173) 4.075 1.672 ( 14.463 15.183 14.773) 25.650 2.266 ( -0.247 -0.183 -4.527) 4.537 2.597 ( -2.716 -2.557 -0.341) 3.746 2.651 ( -1.781 -2.342 0.247) 2.953 2.738 ( 0.392 -0.573 3.237) 3.310 2.765 ( -0.419 1.423 1.524) 2.127 2.939 ( -4.649 -3.801 0.266) 6.011 3.238 ( -5.951 -5.452 -1.865) 8.283 3.447 ( -0.420 -1.658 -5.544) 5.802 3.654 ( -2.445 -6.820 1.096) 7.328 3.731 ( -2.711 -2.746 4.644) 6.038 4.067 ( -5.217 0.077 -3.328) 6.189 4.128 ( 5.800 -0.912 -1.526) 6.067 4.312 ( -5.105 -1.235 1.075) 5.361 4.765 ( 3.524 10.971 -5.380) 12.716 4.937 ( 10.588 2.823 1.803) 11.105 5.395 ( 0.375 0.481 2.224) 2.306 5.950 ( -2.159 -4.058 -6.175) 7.698 6.071 ( -0.063 1.346 -5.499) 5.662 6.197 ( 1.124 1.213 -1.271) 2.086 6.239 ( 1.000 2.526 -1.273) 3.000 6.352 ( 5.201 2.647 -4.387) 7.301 6.748 ( -7.650 -4.837 2.990) 9.532 6.923 ( -0.877 -0.179 -0.158) 0.909 7.063 ( 1.649 3.051 1.215) 3.675 7.158 ( 0.239 1.470 -0.135) 1.495 7.611 ( 4.952 -0.320 4.728) 6.854 7.660 ( 1.796 6.259 2.303) 6.907 7.748 ( 3.644 3.545 0.949) 5.171 7.890 ( 0.386 -0.010 0.318) 0.500 8.174 ( -0.699 -0.670 3.852) 3.972 8.320 ( -4.402 -4.837 0.665) 6.574 8.671 ( -0.700 -0.736 0.014) 1.016 8.882 ( -2.816 -5.699 -0.317) 6.365 8.981 ( -2.818 -4.075 3.834) 6.264 9.108 ( -0.052 3.727 -5.031) 6.262 9.198 ( 0.038 -1.072 -2.026) 2.292 ======================= Grid point 47 (25/71) ======================= q-point: ( 0.08 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.138 -0.842 0.616) 1.052 1.226 ( 5.818 7.788 7.342) 12.182 1.384 ( 11.500 4.703 6.099) 13.841 1.504 ( 2.459 0.460 5.291) 5.852 1.683 ( 3.187 6.657 3.190) 8.040 2.182 ( 1.495 0.158 -3.411) 3.727 2.400 ( 6.132 -1.299 1.683) 6.490 2.547 ( -4.684 2.108 -0.469) 5.158 2.592 ( -0.547 -1.916 4.954) 5.339 2.723 ( 0.384 -2.144 0.512) 2.238 2.843 ( 4.725 3.586 7.388) 9.474 2.952 ( -1.805 -1.641 6.364) 6.816 3.108 ( -1.897 -2.889 -1.050) 3.612 3.307 ( -2.492 -2.136 -1.902) 3.793 3.653 ( -0.570 -8.251 -0.330) 8.277 3.720 ( -4.292 -1.092 -0.083) 4.429 3.928 ( -3.818 3.313 0.470) 5.077 4.090 ( -2.745 -3.739 -3.908) 6.066 4.299 ( 1.333 -0.490 -1.038) 1.759 4.738 ( 1.354 11.256 -1.901) 11.496 5.160 ( 8.768 -0.496 -1.714) 8.948 5.426 ( -0.946 -0.288 1.411) 1.723 5.760 ( -3.739 -0.789 -4.549) 5.941 5.987 ( 2.671 -4.045 -3.520) 5.990 6.165 ( 0.410 1.232 -0.915) 1.588 6.340 ( 4.105 0.886 -0.850) 4.284 6.395 ( 3.864 2.754 0.485) 4.770 6.607 ( -6.254 -1.788 -0.167) 6.506 6.899 ( -0.850 -3.192 -0.721) 3.381 7.022 ( -2.099 3.156 -2.908) 4.778 7.262 ( 3.499 3.857 4.462) 6.858 7.668 ( 0.593 0.915 -1.968) 2.250 7.761 ( 0.754 5.278 1.528) 5.546 7.876 ( 3.676 -2.305 1.519) 4.597 7.986 ( 4.450 -0.884 3.377) 5.655 8.196 ( -1.924 0.918 2.413) 3.220 8.324 ( 0.151 1.008 5.360) 5.456 8.630 ( 2.113 -0.692 -3.965) 4.546 8.803 ( -4.016 -3.813 -1.821) 5.829 8.931 ( -6.997 0.353 1.575) 7.180 9.014 ( -1.297 -0.119 -2.441) 2.767 9.154 ( 0.386 -1.999 -2.192) 2.991 ======================= Grid point 48 (26/71) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -0.009 -0.857 -0.058) 0.859 1.376 ( 0.483 1.990 1.339) 2.447 1.451 ( 0.168 1.348 -0.115) 1.364 1.672 ( -3.288 7.677 -1.519) 8.489 1.915 ( 6.434 3.319 6.068) 9.447 2.057 ( -3.659 3.455 -6.556) 8.264 2.383 ( -0.896 -3.214 -3.061) 4.528 2.442 ( 2.593 -0.372 3.672) 4.511 2.594 ( -3.453 -8.507 3.350) 9.774 2.751 ( 2.838 -3.763 -2.111) 5.164 2.935 ( -0.287 -3.576 -0.689) 3.653 3.016 ( -0.533 3.176 -0.907) 3.346 3.218 ( -0.449 -1.737 1.371) 2.258 3.422 ( -5.661 3.703 -5.135) 8.493 3.513 ( 6.219 4.367 3.866) 8.526 3.721 ( 1.854 -4.258 -1.117) 4.776 3.829 ( -2.104 -4.132 -0.391) 4.653 4.035 ( -1.095 -0.970 3.881) 4.147 4.277 ( 0.388 -1.412 -1.677) 2.227 4.735 ( 0.232 10.312 -0.056) 10.315 5.209 ( 0.555 -0.424 -1.180) 1.371 5.434 ( 0.034 -0.431 0.411) 0.597 5.674 ( -0.830 -0.058 0.824) 1.171 6.043 ( 1.929 -5.871 1.207) 6.296 6.156 ( 0.221 0.948 -0.666) 1.179 6.295 ( -4.896 -0.948 -0.573) 5.020 6.436 ( 1.734 1.898 -0.353) 2.595 6.590 ( 1.065 0.384 -0.538) 1.253 6.883 ( -0.024 -2.286 -0.738) 2.402 6.972 ( 1.523 2.097 1.888) 3.207 7.388 ( 0.022 6.514 2.618) 7.020 7.615 ( -1.961 -0.128 -0.770) 2.111 7.723 ( -0.116 0.562 -3.612) 3.658 7.979 ( 1.139 -0.625 2.497) 2.815 8.060 ( 0.132 0.010 0.995) 1.003 8.229 ( 0.364 1.757 -0.184) 1.804 8.444 ( -1.785 3.043 -0.513) 3.565 8.594 ( 2.538 -2.316 -1.377) 3.701 8.669 ( -1.035 -1.544 -2.268) 2.932 8.873 ( -1.039 0.390 1.716) 2.044 8.987 ( 0.786 -0.701 1.403) 1.755 9.129 ( -0.141 -2.512 -0.728) 2.619 ======================= Grid point 50 (27/71) ======================= q-point: ( 0.08 -0.42 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -0.169 -0.705 -0.639) 0.967 1.273 ( -7.330 8.331 -7.166) 13.209 1.348 ( -10.432 4.000 -5.114) 12.288 1.517 ( -1.147 -0.363 -2.325) 2.617 1.695 ( -5.809 7.426 -7.377) 11.971 2.146 ( 0.611 -0.276 3.197) 3.266 2.397 ( -4.122 0.145 -1.750) 4.480 2.535 ( -1.155 0.327 -2.386) 2.671 2.646 ( 2.011 -1.114 -1.407) 2.695 2.706 ( 0.549 -1.340 -3.170) 3.485 2.842 ( -4.354 2.904 -3.181) 6.124 2.949 ( 1.924 -1.973 -6.013) 6.615 3.101 ( 2.283 -3.328 0.935) 4.143 3.311 ( 3.132 -1.204 0.909) 3.476 3.551 ( 3.667 -5.621 -2.266) 7.083 3.783 ( 2.841 -4.803 -3.331) 6.498 3.959 ( 3.558 3.472 5.482) 7.401 4.076 ( -1.309 -0.095 2.469) 2.796 4.301 ( 0.867 -3.526 1.422) 3.899 4.752 ( -0.936 11.242 2.726) 11.606 5.140 ( -8.118 -0.450 0.067) 8.131 5.430 ( 0.374 -0.278 -1.165) 1.255 5.761 ( 3.242 -0.827 4.876) 5.913 6.015 ( -3.546 -4.574 2.307) 6.231 6.178 ( -0.262 0.027 1.526) 1.549 6.267 ( -2.057 3.489 3.162) 5.138 6.381 ( -3.049 3.011 -2.512) 4.967 6.656 ( 4.073 -2.892 2.065) 5.405 6.881 ( 2.086 -2.226 -0.528) 3.096 7.081 ( 0.920 1.041 2.768) 3.097 7.293 ( -6.160 4.679 -3.493) 8.488 7.645 ( -0.716 2.010 4.102) 4.624 7.673 ( 1.705 2.074 -2.286) 3.526 7.947 ( -2.370 0.810 -2.757) 3.725 8.014 ( -9.528 -2.679 -3.348) 10.448 8.181 ( 3.030 3.435 -1.541) 4.833 8.303 ( 0.859 -0.027 -5.125) 5.196 8.645 ( -1.536 -2.016 2.246) 3.386 8.732 ( 8.507 -2.679 -0.537) 8.935 8.937 ( 3.275 0.672 0.655) 3.406 9.082 ( 2.321 0.449 2.427) 3.388 9.122 ( -0.969 -3.095 2.143) 3.887 ======================= Grid point 52 (28/71) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 0.412 2.654 -0.000) 2.686 1.057 ( 10.214 15.944 -0.000) 18.935 1.137 ( 10.389 15.186 -0.000) 18.400 1.489 ( 1.835 2.453 -0.000) 3.063 1.577 ( 4.088 2.126 0.000) 4.608 1.985 ( 11.033 25.750 -0.000) 28.014 2.311 ( 0.449 1.575 -0.000) 1.638 2.536 ( -4.143 -4.428 0.000) 6.064 2.599 ( -0.725 -3.797 0.000) 3.866 2.621 ( 0.854 -2.655 0.000) 2.789 2.808 ( -0.027 2.476 -0.000) 2.476 2.894 ( -1.902 -0.534 -0.000) 1.976 3.148 ( -6.584 -4.732 -0.000) 8.108 3.371 ( -4.115 -10.138 0.000) 10.941 3.562 ( -4.129 -3.719 -0.000) 5.557 3.598 ( -4.063 0.080 -0.000) 4.064 4.045 ( -2.119 -4.684 0.000) 5.141 4.144 ( 6.028 1.080 0.000) 6.123 4.305 ( -6.557 0.242 -0.000) 6.562 4.844 ( 15.258 -1.939 0.000) 15.381 5.178 ( -5.234 15.095 -0.000) 15.977 5.380 ( -0.347 0.088 -0.000) 0.358 5.945 ( -0.426 -3.269 0.000) 3.297 6.136 ( -0.913 2.476 -0.000) 2.639 6.251 ( -3.338 0.534 -0.000) 3.381 6.374 ( 5.291 5.245 0.000) 7.451 6.453 ( 4.637 1.591 0.000) 4.902 6.657 ( -3.534 -1.949 -0.000) 4.036 6.874 ( -3.657 -4.519 0.000) 5.813 7.091 ( 1.300 0.162 0.000) 1.310 7.197 ( 4.876 3.881 0.000) 6.232 7.621 ( 3.639 3.393 0.000) 4.976 7.717 ( 1.966 -1.612 0.000) 2.543 7.833 ( 0.542 2.118 -0.000) 2.186 7.889 ( -2.883 8.880 -0.000) 9.337 8.133 ( 3.227 2.349 0.000) 3.991 8.210 ( -2.004 -5.083 0.000) 5.463 8.532 ( 1.304 -7.495 0.000) 7.607 8.778 ( -4.866 -5.726 0.000) 7.514 8.892 ( -2.484 -1.700 -0.000) 3.010 9.170 ( 2.130 -2.683 0.000) 3.426 9.245 ( -1.389 1.914 -0.000) 2.365 ======================= Grid point 53 (29/71) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.145 0.320 0.190) 0.400 1.306 ( 5.880 8.757 3.208) 11.025 1.401 ( 10.553 9.501 6.266) 15.521 1.500 ( 1.831 3.250 0.011) 3.730 1.733 ( 6.201 4.003 3.166) 8.031 2.203 ( 1.955 -1.581 -1.455) 2.905 2.385 ( -2.502 1.681 1.631) 3.427 2.489 ( 0.312 1.718 0.871) 1.951 2.575 ( 3.064 -1.241 2.255) 4.002 2.694 ( -0.944 -1.608 2.374) 3.019 2.783 ( -3.890 3.472 -0.054) 5.215 2.842 ( 3.091 1.124 3.370) 4.709 3.094 ( 2.685 -0.242 0.235) 2.707 3.226 ( -5.455 -5.566 -0.263) 7.798 3.442 ( -4.255 -7.892 1.757) 9.137 3.660 ( 0.493 -2.666 1.394) 3.048 3.955 ( -6.400 -0.391 0.656) 6.445 4.148 ( -3.764 0.108 -2.103) 4.313 4.274 ( 2.980 -1.688 -0.022) 3.425 5.029 ( 3.766 7.269 -4.618) 9.400 5.156 ( 6.151 1.932 0.792) 6.495 5.387 ( -1.048 -0.584 1.799) 2.162 5.864 ( -0.011 -1.248 -7.181) 7.289 6.045 ( -2.881 -2.051 -6.515) 7.413 6.201 ( 1.139 0.827 0.282) 1.435 6.408 ( 0.989 4.928 -4.005) 6.427 6.509 ( 5.802 0.895 -4.649) 7.488 6.597 ( -1.895 2.452 2.087) 3.736 6.835 ( -1.420 -4.331 -0.091) 4.559 7.100 ( -1.581 1.200 -0.351) 2.016 7.294 ( 2.567 5.690 2.643) 6.779 7.621 ( 0.031 -3.633 1.713) 4.017 7.831 ( 0.188 1.085 -0.369) 1.162 7.864 ( -3.474 3.496 2.502) 5.527 7.903 ( 5.624 2.102 4.661) 7.601 8.173 ( -0.613 0.384 1.684) 1.833 8.270 ( 6.365 4.645 2.765) 8.351 8.584 ( -1.427 -5.780 1.237) 6.081 8.716 ( -2.203 -6.571 1.810) 7.163 8.832 ( -4.916 -2.183 2.261) 5.835 9.143 ( -1.854 2.107 -5.306) 6.002 9.172 ( 0.194 -1.828 -2.907) 3.439 ======================= Grid point 54 (30/71) ======================= q-point: ( 0.08 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 0.269 -0.589 -0.046) 0.650 1.414 ( 1.001 4.341 1.212) 4.617 1.468 ( -0.307 0.361 -0.150) 0.497 1.809 ( 8.625 7.387 5.486) 12.612 1.912 ( 3.768 7.071 4.239) 9.065 2.207 ( 1.239 -0.742 -1.147) 1.844 2.262 ( -7.515 -8.335 2.206) 11.438 2.403 ( -2.034 -0.799 -2.300) 3.172 2.514 ( -4.050 1.292 -6.028) 7.376 2.639 ( 0.261 -6.474 0.409) 6.492 2.840 ( 2.834 -4.144 1.123) 5.144 3.068 ( -0.595 -2.564 3.795) 4.619 3.139 ( 0.502 4.928 2.755) 5.668 3.383 ( 4.263 -0.321 7.372) 8.522 3.498 ( 6.213 -1.055 4.926) 7.999 3.645 ( 2.687 -2.062 -2.952) 4.492 3.882 ( -6.360 -2.490 6.681) 9.554 3.997 ( -4.560 5.331 -5.944) 9.195 4.279 ( 0.651 -3.850 -3.231) 5.069 4.971 ( -0.659 9.259 -3.075) 9.779 5.229 ( 1.126 -3.002 -2.538) 4.089 5.425 ( 2.272 -0.623 0.081) 2.357 5.727 ( 0.895 0.248 -6.351) 6.419 5.915 ( 0.921 -5.352 -1.730) 5.700 6.222 ( 0.987 0.744 -1.678) 2.084 6.308 ( -2.624 1.767 -2.355) 3.943 6.498 ( 3.185 -0.806 -5.034) 6.012 6.642 ( 0.265 3.577 -0.156) 3.590 6.798 ( -1.412 -2.708 2.056) 3.682 7.026 ( -0.859 0.550 -2.649) 2.838 7.420 ( 0.978 6.595 6.333) 9.196 7.677 ( -1.126 1.154 -0.101) 1.615 7.773 ( -5.349 -1.461 0.594) 5.577 7.846 ( 2.142 -1.344 0.553) 2.589 8.065 ( 1.306 1.710 3.051) 3.733 8.275 ( 3.099 6.127 4.305) 8.104 8.451 ( 1.260 1.512 2.389) 3.096 8.544 ( -0.886 -2.746 0.662) 2.960 8.686 ( -1.144 -6.040 -0.923) 6.216 8.821 ( -3.275 1.071 4.199) 5.432 8.993 ( -0.246 0.669 -4.831) 4.883 9.111 ( 0.403 -2.808 -3.455) 4.470 ======================= Grid point 55 (31/71) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.465 -0.456 -0.248) 0.697 1.405 ( -2.343 2.381 -1.149) 3.532 1.453 ( -1.328 0.710 0.454) 1.572 1.761 ( -5.391 9.361 -7.879) 13.370 1.974 ( -9.687 1.480 -5.486) 11.231 2.107 ( 2.200 2.875 2.172) 4.222 2.308 ( -0.020 -2.190 4.289) 4.816 2.465 ( 2.166 -2.464 4.304) 5.411 2.474 ( 6.871 -3.411 1.794) 7.878 2.695 ( 3.673 -5.879 0.033) 6.933 2.904 ( 5.980 -5.555 -3.033) 8.707 3.053 ( -2.467 2.656 1.212) 3.822 3.207 ( -0.327 0.337 -1.422) 1.498 3.402 ( -2.821 6.560 -6.071) 9.373 3.550 ( -1.323 -1.061 -5.075) 5.351 3.672 ( 3.425 -5.685 -0.762) 6.681 3.902 ( -1.680 -0.296 7.983) 8.163 4.004 ( 2.512 2.431 2.023) 4.039 4.230 ( 1.544 -2.894 -0.211) 3.287 4.885 ( -5.376 5.404 0.176) 7.624 5.169 ( -1.945 1.227 -0.882) 2.463 5.439 ( 1.145 -1.323 -1.651) 2.406 5.694 ( 3.072 -1.575 -0.931) 3.576 5.936 ( 0.904 -2.765 -1.854) 3.450 6.172 ( -0.913 0.665 -0.055) 1.131 6.288 ( 1.060 2.779 1.304) 3.248 6.455 ( 0.373 -2.453 -2.698) 3.665 6.602 ( -2.020 1.938 0.749) 2.898 6.852 ( 1.409 -1.611 0.387) 2.175 7.002 ( -0.253 -1.015 1.487) 1.818 7.482 ( -6.313 4.305 -4.794) 9.020 7.591 ( -1.248 5.127 7.397) 9.086 7.748 ( 0.234 0.638 0.794) 1.045 7.916 ( 1.965 -3.939 -0.927) 4.498 8.072 ( -2.121 2.584 -1.008) 3.491 8.292 ( -5.531 1.202 -2.631) 6.242 8.410 ( 1.663 4.447 -0.813) 4.817 8.584 ( -3.350 0.328 2.522) 4.206 8.697 ( 5.126 -4.133 -1.280) 6.708 8.862 ( 1.519 -1.805 2.997) 3.814 9.011 ( 1.056 -0.517 2.262) 2.550 9.073 ( 2.292 -2.591 -1.837) 3.917 ======================= Grid point 58 (32/71) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -0.687 0.589 -0.000) 0.905 1.407 ( 4.585 3.458 0.000) 5.743 1.452 ( 0.585 0.129 0.000) 0.599 1.633 ( 6.270 10.203 -0.000) 11.976 1.779 ( 2.746 6.156 -0.000) 6.741 2.175 ( 1.959 -3.667 0.000) 4.157 2.303 ( -4.509 -5.299 0.000) 6.958 2.467 ( -2.020 -5.438 0.000) 5.801 2.604 ( 0.552 -0.113 0.000) 0.563 2.668 ( -0.470 6.235 -0.000) 6.253 2.803 ( -1.632 -1.370 -0.000) 2.131 2.862 ( -1.794 0.380 -0.000) 1.834 3.042 ( 5.057 0.289 0.000) 5.065 3.305 ( 0.099 4.348 -0.000) 4.349 3.370 ( -5.089 9.630 -0.000) 10.892 3.580 ( -1.328 -2.452 0.000) 2.789 3.901 ( -7.858 -3.959 -0.000) 8.799 4.101 ( -2.528 -4.392 0.000) 5.067 4.286 ( 3.008 0.889 0.000) 3.137 5.059 ( 9.959 -2.604 0.000) 10.294 5.321 ( -0.621 -0.710 0.000) 0.943 5.361 ( -5.876 9.184 -0.000) 10.903 5.934 ( 2.048 0.645 0.000) 2.147 6.095 ( -5.674 -0.702 -0.000) 5.717 6.228 ( 0.326 2.081 -0.000) 2.107 6.504 ( 2.216 -3.619 0.000) 4.243 6.586 ( -2.259 3.766 -0.000) 4.392 6.653 ( 1.799 3.816 -0.000) 4.219 6.740 ( 5.147 -4.467 0.000) 6.815 7.099 ( 0.655 -1.451 0.000) 1.592 7.337 ( 1.609 1.531 0.000) 2.221 7.555 ( -3.169 -1.309 -0.000) 3.428 7.763 ( 2.713 -3.902 0.000) 4.753 7.809 ( -1.431 -1.680 0.000) 2.207 7.985 ( 0.118 1.232 -0.000) 1.238 8.205 ( 2.236 5.731 -0.000) 6.152 8.384 ( 5.595 7.430 -0.000) 9.301 8.415 ( 2.010 -6.982 0.000) 7.265 8.598 ( -1.530 -1.486 -0.000) 2.133 8.758 ( -7.067 -3.083 -0.000) 7.710 9.155 ( 1.837 -1.982 0.000) 2.703 9.231 ( -1.694 0.028 -0.000) 1.694 ======================= Grid point 59 (33/71) ======================= q-point: ( 0.08 0.08 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 0.000 -0.084) 0.084 1.458 ( 0.000 -0.000 0.232) 0.232 1.475 ( 0.000 0.000 0.410) 0.410 1.791 ( 0.000 0.000 6.147) 6.147 1.828 ( 0.000 0.000 5.165) 5.165 2.182 ( 0.000 0.000 -3.646) 3.646 2.221 ( 0.000 0.000 0.424) 0.424 2.436 ( -0.000 0.000 -1.256) 1.256 2.566 ( 0.000 0.000 -1.306) 1.306 2.688 ( 0.000 0.000 -4.935) 4.935 2.761 ( 0.000 0.000 2.806) 2.806 2.902 ( 0.000 0.000 6.474) 6.474 3.170 ( 0.000 0.000 1.908) 1.908 3.232 ( 0.000 0.000 1.051) 1.051 3.513 ( -0.000 -0.000 1.633) 1.633 3.538 ( 0.000 0.000 5.072) 5.072 3.755 ( 0.000 0.000 0.893) 0.893 4.105 ( 0.000 0.000 0.440) 0.440 4.297 ( 0.000 0.000 -2.509) 2.509 5.177 ( 0.000 0.000 -3.606) 3.606 5.207 ( -0.000 0.000 -2.318) 2.318 5.372 ( 0.000 0.000 3.714) 3.714 5.891 ( 0.000 0.000 -7.334) 7.334 5.940 ( 0.000 0.000 -6.141) 6.141 6.237 ( 0.000 0.000 -0.254) 0.254 6.443 ( 0.000 0.000 -5.550) 5.550 6.554 ( 0.000 0.000 -1.378) 1.378 6.703 ( 0.000 -0.000 2.893) 2.893 6.759 ( 0.000 0.000 -5.233) 5.233 7.079 ( 0.000 0.000 -1.568) 1.568 7.400 ( 0.000 0.000 3.992) 3.992 7.558 ( 0.000 0.000 3.780) 3.780 7.794 ( 0.000 0.000 -0.013) 0.013 7.830 ( 0.000 0.000 3.337) 3.337 8.021 ( 0.000 0.000 2.382) 2.382 8.274 ( 0.000 0.000 3.658) 3.658 8.406 ( 0.000 0.000 0.050) 0.050 8.545 ( 0.000 0.000 1.845) 1.845 8.554 ( -0.000 -0.000 0.446) 0.446 8.715 ( 0.000 0.000 5.008) 5.008 9.146 ( 0.000 -0.000 -3.085) 3.085 9.147 ( -0.000 0.000 -5.608) 5.608 ======================= Grid point 61 (34/71) ======================= q-point: ( 0.08 0.25 -0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( 0.568 -0.276 -0.095) 0.639 1.429 ( -2.852 -1.408 0.448) 3.212 1.471 ( -0.255 1.261 -0.216) 1.305 1.793 ( -9.567 -9.751 5.339) 14.667 1.953 ( -3.193 -5.094 7.976) 9.988 2.101 ( -1.219 4.303 -3.057) 5.417 2.288 ( 2.056 5.632 0.517) 6.018 2.464 ( 8.504 -0.659 -3.113) 9.080 2.543 ( -1.130 4.488 -5.622) 7.282 2.608 ( 5.134 1.017 1.052) 5.339 2.835 ( 4.306 -3.680 -0.115) 5.665 3.020 ( -2.133 0.632 4.958) 5.435 3.197 ( -1.324 0.390 4.265) 4.483 3.341 ( 0.269 -4.054 4.084) 5.760 3.457 ( -3.556 -8.181 7.811) 11.857 3.638 ( 3.924 0.408 -0.225) 3.951 3.912 ( 0.006 5.552 -0.338) 5.562 4.112 ( 4.359 4.472 -1.616) 6.451 4.193 ( -1.237 -2.129 -3.421) 4.215 4.973 ( -9.172 0.781 -3.092) 9.711 5.207 ( 1.496 -1.003 -2.265) 2.894 5.435 ( 1.300 -2.180 -0.308) 2.557 5.738 ( 0.480 -1.415 -5.920) 6.106 5.925 ( 6.149 -0.373 -1.640) 6.374 6.202 ( -1.367 -0.390 -1.813) 2.304 6.352 ( -0.855 0.901 -4.299) 4.475 6.463 ( -0.258 -2.863 -3.658) 4.652 6.629 ( -3.935 0.555 -0.405) 3.995 6.798 ( 1.941 1.287 3.097) 3.875 7.047 ( 1.078 1.270 -3.561) 3.931 7.473 ( -3.210 -1.467 5.922) 6.894 7.644 ( -1.008 -0.027 4.863) 4.967 7.696 ( -4.245 3.876 -4.471) 7.283 7.935 ( 6.457 0.359 -0.918) 6.532 8.063 ( -2.347 -1.156 3.565) 4.422 8.289 ( -6.180 -1.627 3.739) 7.404 8.444 ( -1.016 -5.753 2.985) 6.560 8.509 ( -0.215 3.878 3.351) 5.130 8.626 ( 1.484 1.544 -0.691) 2.251 8.851 ( 2.552 2.686 2.905) 4.708 9.046 ( 0.217 2.140 -4.010) 4.550 9.081 ( 2.890 -2.089 -4.340) 5.617 ======================= Grid point 65 (35/71) ======================= q-point: ( 0.08 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -0.658 0.877 0.172) 1.110 1.326 ( 5.546 5.988 -2.149) 8.440 1.464 ( 0.165 0.803 -0.933) 1.242 1.544 ( 4.761 12.616 -3.484) 13.927 1.710 ( 6.084 7.976 -4.050) 10.818 2.172 ( -2.325 -1.163 0.817) 2.725 2.348 ( -1.974 -8.286 2.833) 8.977 2.512 ( 2.770 0.577 -4.346) 5.186 2.573 ( -0.523 -4.361 -0.706) 4.449 2.699 ( -1.506 8.208 -1.096) 8.417 2.849 ( 0.868 1.642 -3.700) 4.140 2.883 ( -0.242 -0.443 -1.198) 1.300 3.101 ( -4.370 -0.395 -2.840) 5.227 3.282 ( 0.417 4.690 1.569) 4.963 3.504 ( -6.163 1.007 0.726) 6.287 3.684 ( -5.130 1.793 -3.534) 6.482 3.918 ( 1.143 -5.213 1.431) 5.525 4.161 ( 3.596 1.415 0.815) 3.949 4.282 ( -7.617 -2.639 0.949) 8.117 4.807 ( 12.254 0.129 2.115) 12.436 5.296 ( -1.254 -0.290 3.309) 3.550 5.475 ( -2.644 7.970 0.073) 8.398 5.857 ( -0.635 0.860 4.862) 4.979 6.145 ( -5.666 1.479 4.976) 7.685 6.235 ( -1.376 1.690 1.853) 2.860 6.403 ( 2.211 1.070 4.126) 4.802 6.444 ( 7.411 3.124 3.315) 8.699 6.599 ( 1.966 -3.597 -0.184) 4.104 6.806 ( -5.208 -2.303 -1.569) 5.907 7.081 ( 1.497 -2.158 -0.508) 2.675 7.297 ( 5.975 1.775 -2.652) 6.774 7.599 ( -1.507 -1.257 0.708) 2.086 7.684 ( 2.552 -4.004 0.947) 4.842 7.883 ( 1.697 -0.487 -6.471) 6.707 8.067 ( -3.823 -1.926 -2.500) 4.958 8.160 ( 1.798 3.817 0.144) 4.222 8.317 ( 4.345 10.343 -2.400) 11.472 8.440 ( -2.187 -6.161 -5.500) 8.544 8.665 ( -3.112 -3.993 -0.018) 5.062 8.876 ( -2.571 -1.115 -0.877) 2.936 9.085 ( 2.078 -2.872 2.262) 4.205 9.214 ( -1.028 -0.239 3.783) 3.927 ======================= Grid point 66 (36/71) ======================= q-point: ( 0.08 -0.08 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -0.620 0.402 -0.000) 0.739 1.375 ( -2.768 -6.350 0.000) 6.927 1.464 ( -0.870 -0.327 -0.000) 0.929 1.623 ( -11.056 -6.377 -0.000) 12.763 1.821 ( -5.974 -1.157 -0.000) 6.085 2.209 ( 4.764 1.154 0.000) 4.901 2.272 ( 3.809 1.852 0.000) 4.235 2.444 ( 6.120 0.939 0.000) 6.191 2.604 ( -3.428 0.333 -0.000) 3.444 2.655 ( -2.527 0.245 -0.000) 2.539 2.727 ( 4.726 -2.774 0.000) 5.480 2.906 ( -3.578 3.174 -0.000) 4.783 3.191 ( -4.834 -5.136 0.000) 7.054 3.220 ( -1.006 3.170 -0.000) 3.325 3.365 ( -6.727 6.433 -0.000) 9.308 3.702 ( -3.379 5.407 -0.000) 6.376 3.767 ( 8.313 3.555 0.000) 9.041 4.086 ( 4.240 -0.668 0.000) 4.293 4.320 ( -0.606 0.076 -0.000) 0.611 5.054 ( 1.659 -10.631 0.000) 10.759 5.309 ( 0.468 1.561 -0.000) 1.630 5.379 ( -7.982 5.659 -0.000) 9.784 5.985 ( -2.275 1.369 -0.000) 2.655 6.061 ( 2.350 4.280 -0.000) 4.883 6.235 ( -2.011 -0.412 -0.000) 2.053 6.427 ( 2.628 -4.629 0.000) 5.323 6.567 ( -1.717 -7.484 0.000) 7.678 6.647 ( -2.037 3.109 -0.000) 3.716 6.836 ( 0.455 1.254 -0.000) 1.334 7.064 ( 1.514 -2.362 0.000) 2.806 7.299 ( -0.198 -5.518 0.000) 5.522 7.587 ( 0.624 4.978 -0.000) 5.017 7.742 ( 1.185 -3.557 0.000) 3.749 7.787 ( 3.454 -0.253 0.000) 3.463 7.968 ( -1.110 -0.816 -0.000) 1.378 8.164 ( -2.814 -3.807 0.000) 4.734 8.451 ( -11.885 -5.126 -0.000) 12.943 8.521 ( 5.509 -0.472 0.000) 5.530 8.566 ( 5.672 8.921 -0.000) 10.571 8.744 ( 3.090 5.146 -0.000) 6.002 9.166 ( 1.690 -1.760 0.000) 2.440 9.205 ( 0.004 0.449 -0.000) 0.449 ======================= Grid point 70 (37/71) ======================= q-point: ( 0.08 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -0.676 0.462 0.373) 0.900 1.392 ( 1.433 -0.228 0.803) 1.658 1.427 ( 0.514 -1.603 0.027) 1.684 1.783 ( 6.690 4.937 2.385) 8.650 1.939 ( 1.408 -2.405 4.897) 5.635 2.032 ( 1.531 2.136 -1.150) 2.868 2.278 ( -1.905 -2.569 -2.840) 4.277 2.422 ( -1.439 -2.025 -0.960) 2.663 2.588 ( -2.171 -1.029 -4.275) 4.904 2.730 ( -3.781 0.031 0.130) 3.783 2.947 ( 1.465 1.597 -4.016) 4.564 3.025 ( -2.196 3.020 -4.269) 5.672 3.216 ( -2.655 2.859 -1.965) 4.369 3.452 ( 0.801 1.703 1.482) 2.395 3.501 ( 2.087 2.362 -0.624) 3.213 3.672 ( 3.335 -1.907 0.560) 3.882 3.914 ( -9.658 5.198 -0.182) 10.970 4.106 ( 1.457 -2.076 5.392) 5.959 4.238 ( -5.168 0.938 -1.580) 5.485 4.761 ( 9.967 -0.213 2.790) 10.352 5.174 ( 0.310 -4.624 2.639) 5.333 5.541 ( -1.601 4.666 5.242) 7.198 5.815 ( -0.537 4.312 5.115) 6.711 6.051 ( -4.953 -2.331 3.950) 6.750 6.195 ( 0.444 0.694 3.615) 3.708 6.321 ( 0.401 -3.709 2.021) 4.243 6.465 ( 1.626 4.903 -1.049) 5.271 6.576 ( 1.071 0.099 1.314) 1.698 6.844 ( -2.527 0.962 -2.975) 4.020 7.005 ( 1.173 -1.517 2.999) 3.560 7.346 ( 6.837 -3.452 -4.594) 8.931 7.489 ( 1.498 -9.252 1.085) 9.435 7.679 ( -0.051 2.762 -3.159) 4.196 7.982 ( 1.310 -2.388 -3.620) 4.531 8.023 ( -1.958 -2.965 -0.793) 3.641 8.252 ( 1.910 3.525 0.132) 4.012 8.379 ( 1.965 -2.688 -3.570) 4.882 8.510 ( -1.950 -1.275 -0.335) 2.354 8.747 ( -1.347 8.556 -1.927) 8.873 8.883 ( -3.012 0.116 -1.587) 3.406 8.994 ( 1.880 -1.318 1.496) 2.740 9.140 ( -1.093 -0.972 1.309) 1.963 ======================= Grid point 71 (38/71) ======================= q-point: ( 0.08 -0.25 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -0.862 0.720 0.243) 1.149 1.409 ( -0.405 -3.226 -0.488) 3.288 1.445 ( 1.939 0.399 -0.073) 1.981 1.840 ( -2.719 2.549 -3.711) 5.259 1.957 ( -2.191 2.471 -1.934) 3.827 2.068 ( 3.562 0.180 0.832) 3.662 2.209 ( 0.967 -0.618 -0.245) 1.173 2.417 ( 0.038 -4.053 -1.584) 4.352 2.571 ( 3.040 -1.801 4.171) 5.466 2.657 ( -3.557 1.760 0.894) 4.068 2.816 ( -3.661 -1.697 -6.824) 7.928 2.953 ( 2.248 2.215 -3.438) 4.667 3.158 ( 1.147 6.662 -0.030) 6.760 3.333 ( -5.216 1.304 -2.880) 6.099 3.548 ( -0.757 1.664 -0.152) 1.835 3.712 ( -2.299 9.687 -2.004) 10.155 3.810 ( -5.031 -1.785 1.461) 5.535 4.020 ( -3.561 -3.096 0.797) 4.785 4.284 ( 3.700 0.594 0.946) 3.864 4.973 ( 5.059 -4.856 2.201) 7.350 5.247 ( 1.961 -1.753 1.914) 3.253 5.543 ( -6.439 6.493 1.273) 9.233 5.915 ( 0.162 3.008 6.291) 6.975 6.023 ( -4.476 1.961 4.890) 6.914 6.250 ( -0.730 0.819 1.121) 1.568 6.366 ( -0.159 -5.221 3.697) 6.399 6.575 ( 2.693 -4.466 0.409) 5.231 6.668 ( 0.546 2.718 3.333) 4.335 6.739 ( 1.670 3.523 -0.625) 3.949 7.051 ( 0.747 -2.964 -0.232) 3.065 7.319 ( -0.048 -5.471 -1.928) 5.801 7.609 ( 2.480 2.256 -3.124) 4.582 7.668 ( 5.082 -3.847 1.767) 6.614 7.836 ( -2.737 -2.178 -5.713) 6.699 7.985 ( 1.585 -1.687 -3.087) 3.858 8.257 ( -1.529 -3.568 -2.757) 4.762 8.379 ( 3.385 3.278 1.241) 4.872 8.503 ( 4.187 0.706 -2.572) 4.964 8.688 ( -2.740 5.645 -2.379) 6.711 8.735 ( -4.826 0.220 -1.913) 5.196 9.087 ( 1.823 -1.590 3.489) 4.245 9.176 ( -0.260 -1.008 2.749) 2.940 ======================= Grid point 73 (39/71) ======================= q-point: ( 0.08 -0.08 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -2.623 -0.543 -0.000) 2.679 1.015 ( -13.032 -13.014 -0.000) 18.418 1.126 ( -17.308 -8.546 -0.000) 19.302 1.475 ( -1.190 -1.072 -0.000) 1.602 1.630 ( -3.500 -4.355 0.000) 5.587 2.006 ( -28.669 -11.717 -0.000) 30.971 2.293 ( 1.280 0.592 0.000) 1.410 2.525 ( 3.610 3.154 0.000) 4.794 2.623 ( 2.887 0.739 0.000) 2.980 2.704 ( 1.119 -0.838 0.000) 1.399 2.708 ( -0.031 0.578 -0.000) 0.579 2.836 ( 4.491 2.402 0.000) 5.092 3.172 ( 2.173 5.352 -0.000) 5.777 3.421 ( 8.817 2.952 0.000) 9.298 3.542 ( 2.409 6.622 -0.000) 7.046 3.733 ( -4.512 6.098 -0.000) 7.586 3.947 ( 8.983 -0.757 0.000) 9.015 4.190 ( 4.384 0.863 0.000) 4.468 4.268 ( -4.679 0.430 -0.000) 4.699 4.793 ( -0.273 -14.381 0.000) 14.384 5.236 ( -13.099 4.807 -0.000) 13.953 5.378 ( 0.195 0.228 -0.000) 0.300 6.023 ( 1.156 3.365 -0.000) 3.558 6.151 ( -3.565 1.887 -0.000) 4.034 6.189 ( 1.965 -1.144 0.000) 2.274 6.333 ( -4.393 -5.969 0.000) 7.411 6.506 ( 1.510 1.447 0.000) 2.092 6.551 ( 0.700 -1.965 0.000) 2.086 6.918 ( 0.488 3.563 -0.000) 3.596 7.053 ( 0.886 -2.097 0.000) 2.277 7.157 ( -0.707 -5.122 0.000) 5.171 7.621 ( -1.628 -7.099 0.000) 7.284 7.687 ( -1.505 3.071 -0.000) 3.420 7.809 ( -0.180 -0.792 0.000) 0.812 7.941 ( -7.708 2.685 -0.000) 8.162 8.132 ( -2.279 -3.210 0.000) 3.937 8.200 ( 4.896 1.271 0.000) 5.058 8.605 ( 3.588 -1.012 0.000) 3.728 8.831 ( 3.122 5.609 -0.000) 6.420 8.872 ( 4.143 2.873 0.000) 5.042 9.145 ( 1.962 -2.986 0.000) 3.573 9.238 ( -0.429 1.529 -0.000) 1.588 ======================= Grid point 76 (40/71) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -0.700 0.680 0.218) 0.999 1.305 ( 3.959 -1.666 6.628) 7.898 1.339 ( 3.173 -5.598 6.810) 9.369 1.594 ( -0.896 -1.461 7.742) 7.929 1.725 ( 6.988 -3.467 8.351) 11.427 2.080 ( 0.683 -1.927 -3.068) 3.687 2.345 ( -0.035 1.541 -1.526) 2.170 2.541 ( -1.102 0.175 -3.848) 4.006 2.643 ( -3.223 0.385 -2.270) 3.961 2.737 ( 4.441 -0.587 -0.942) 4.578 2.971 ( 0.478 -2.023 14.863) 15.008 3.117 ( -2.672 3.560 -3.466) 5.641 3.173 ( -3.879 1.928 6.522) 7.829 3.273 ( 1.303 -0.747 -2.942) 3.303 3.675 ( -2.887 4.459 0.673) 5.355 3.763 ( 0.263 2.147 -6.600) 6.945 3.919 ( -1.603 -4.269 -2.470) 5.186 4.070 ( -0.239 2.627 0.660) 2.719 4.319 ( -5.860 5.177 0.066) 7.820 4.675 ( 4.966 -4.248 1.397) 6.683 5.029 ( 5.175 -4.937 2.185) 7.479 5.511 ( -2.060 2.311 4.493) 5.456 5.822 ( -4.264 2.183 1.153) 4.927 5.939 ( 2.754 0.002 2.070) 3.445 6.168 ( -0.080 1.049 0.972) 1.433 6.225 ( -0.108 -3.116 0.040) 3.118 6.412 ( 2.858 -3.380 6.500) 7.864 6.698 ( -5.970 6.639 -4.143) 9.842 6.907 ( -0.921 1.251 -0.702) 1.705 7.010 ( 2.022 1.834 -2.582) 3.758 7.240 ( 5.080 -6.995 3.587) 9.360 7.404 ( 5.229 -6.748 -10.043) 13.181 7.781 ( -2.317 1.347 -0.088) 2.681 7.918 ( 2.574 0.091 3.672) 4.485 7.983 ( 1.816 -2.589 1.843) 3.660 8.259 ( -1.036 -1.373 0.086) 1.722 8.429 ( 0.764 1.555 2.686) 3.197 8.491 ( -0.205 0.489 -3.459) 3.500 8.856 ( -3.175 3.102 -0.128) 4.441 8.934 ( -1.734 -0.902 -2.406) 3.100 9.051 ( 0.378 2.720 -3.207) 4.223 9.130 ( -1.443 0.259 -1.047) 1.801 ======================= Grid point 77 (41/71) ======================= q-point: ( 0.08 0.58 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( -0.440 0.695 0.330) 0.886 1.371 ( -0.980 -1.172 -0.453) 1.594 1.439 ( 1.689 -0.786 0.551) 1.943 1.738 ( -2.019 -5.894 5.567) 8.355 1.942 ( -5.485 -1.657 -3.709) 6.826 2.124 ( 5.754 -3.923 8.517) 11.002 2.293 ( 4.911 4.066 -2.903) 7.005 2.372 ( -2.105 1.210 -6.682) 7.109 2.539 ( -1.274 2.501 -0.091) 2.809 2.764 ( 1.181 3.697 -3.290) 5.088 2.942 ( -2.291 -1.111 -5.980) 6.499 3.044 ( -0.142 0.871 -3.342) 3.456 3.223 ( -4.882 4.621 3.988) 7.816 3.419 ( 0.714 -2.244 0.977) 2.550 3.531 ( -1.222 -3.745 -3.065) 4.991 3.722 ( -0.885 -2.001 -1.997) 2.962 3.878 ( 1.094 3.924 3.611) 5.444 4.028 ( -7.839 8.994 1.745) 12.058 4.281 ( 2.754 0.155 0.712) 2.849 4.766 ( 0.212 -9.307 2.765) 9.711 5.192 ( 5.747 -0.449 2.235) 6.183 5.546 ( -5.263 1.821 5.321) 7.702 5.793 ( -4.699 0.798 6.798) 8.302 6.065 ( 2.083 5.228 2.095) 6.005 6.213 ( -0.639 -0.346 2.945) 3.033 6.235 ( 0.697 -1.290 1.713) 2.255 6.475 ( -0.802 -2.742 0.012) 2.857 6.639 ( -0.925 0.239 2.231) 2.427 6.860 ( 0.187 3.748 -2.048) 4.275 6.998 ( -0.560 -1.452 1.009) 1.855 7.259 ( 2.725 -6.804 -5.848) 9.376 7.531 ( 8.973 -2.198 2.927) 9.691 7.709 ( -0.638 -0.609 -3.125) 3.247 7.940 ( -0.443 1.688 -4.919) 5.220 8.022 ( 2.964 -0.737 -1.183) 3.275 8.234 ( -1.716 -2.889 -1.352) 3.622 8.418 ( -0.365 0.713 -0.363) 0.880 8.546 ( 6.577 0.931 -0.274) 6.648 8.749 ( -7.832 -0.326 -2.721) 8.297 8.853 ( -1.428 2.844 -0.426) 3.211 8.999 ( -0.488 -0.172 1.190) 1.297 9.136 ( 1.576 0.637 0.736) 1.853 ======================= Grid point 78 (42/71) ======================= q-point: ( 0.08 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -0.880 0.750 -0.115) 1.162 1.268 ( -7.131 -5.284 -2.402) 9.195 1.464 ( -0.231 -0.127 -0.113) 0.287 1.564 ( -15.402 -4.819 -5.706) 17.117 1.722 ( -5.108 -6.372 -0.291) 8.171 2.244 ( -0.112 0.479 -0.073) 0.497 2.347 ( 4.933 4.633 -3.478) 7.609 2.428 ( 5.858 -1.636 2.927) 6.750 2.609 ( 2.300 -1.403 1.612) 3.139 2.698 ( -1.296 3.332 -3.730) 5.167 2.760 ( -1.465 1.947 -4.566) 5.175 2.918 ( -8.644 -4.462 -4.809) 10.852 3.167 ( -4.238 2.868 1.684) 5.388 3.281 ( 1.258 1.321 -0.009) 1.825 3.556 ( 0.495 4.908 -2.717) 5.632 3.726 ( 4.141 1.469 1.588) 4.672 3.866 ( -3.071 3.109 -0.140) 4.372 4.075 ( 4.028 3.757 2.798) 6.178 4.330 ( 0.103 -0.039 -0.460) 0.473 4.799 ( -1.320 -11.839 1.721) 12.037 5.317 ( 2.216 0.824 1.665) 2.891 5.470 ( -8.954 2.924 1.475) 9.534 5.901 ( -1.586 1.027 9.384) 9.573 6.127 ( -1.048 6.183 4.716) 7.847 6.208 ( -2.154 -2.132 0.871) 3.154 6.332 ( 3.649 1.164 0.802) 3.913 6.482 ( 0.187 -5.017 -1.977) 5.396 6.585 ( -4.899 -3.721 3.194) 6.932 6.891 ( 1.557 4.927 0.825) 5.233 7.026 ( 1.643 -1.852 0.077) 2.477 7.201 ( 0.254 -4.762 -3.173) 5.727 7.645 ( 0.637 -1.871 -1.388) 2.416 7.713 ( 2.655 -2.423 -0.591) 3.643 7.822 ( 0.949 1.969 -4.591) 5.085 8.036 ( 1.323 2.997 -1.719) 3.699 8.138 ( -1.463 -0.974 -2.347) 2.932 8.347 ( -10.089 -4.182 -1.009) 10.968 8.563 ( 3.272 -0.313 -4.661) 5.704 8.707 ( 8.575 1.704 -0.570) 8.761 8.837 ( -0.201 3.774 0.296) 3.791 9.068 ( 0.912 -1.701 3.880) 4.333 9.201 ( 1.178 1.201 2.240) 2.801 ======================= Grid point 79 (43/71) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( -4.504 0.274 -0.000) 4.512 0.871 ( -19.125 3.010 -0.000) 19.361 1.030 ( -18.792 -0.495 -0.000) 18.799 1.460 ( -4.092 0.012 -0.000) 4.092 1.565 ( -2.705 -1.629 -0.000) 3.158 1.884 ( -30.187 -0.656 -0.000) 30.195 2.304 ( 0.947 0.384 0.000) 1.021 2.575 ( 3.476 1.480 0.000) 3.778 2.618 ( 2.452 -0.747 0.000) 2.563 2.629 ( 4.207 -3.218 0.000) 5.296 2.778 ( -1.767 2.784 -0.000) 3.297 2.891 ( 3.414 2.030 0.000) 3.972 3.256 ( 3.644 0.110 0.000) 3.646 3.379 ( 7.833 -2.000 0.000) 8.084 3.607 ( 2.719 -1.089 0.000) 2.929 3.772 ( -0.992 -6.569 0.000) 6.643 3.965 ( 6.320 5.706 0.000) 8.514 4.154 ( 0.951 -4.251 0.000) 4.356 4.362 ( -0.549 4.766 -0.000) 4.798 4.614 ( -2.351 1.202 -0.000) 2.640 5.270 ( -12.362 -2.282 -0.000) 12.571 5.382 ( -1.058 0.169 -0.000) 1.072 5.996 ( 2.869 -4.664 0.000) 5.476 6.157 ( -2.494 -0.630 -0.000) 2.573 6.213 ( -3.127 4.388 -0.000) 5.388 6.323 ( -2.042 2.351 -0.000) 3.114 6.449 ( -3.087 -4.498 0.000) 5.456 6.634 ( 7.026 5.812 0.000) 9.118 6.952 ( 2.045 -1.899 0.000) 2.790 7.048 ( -5.466 3.030 -0.000) 6.250 7.104 ( 3.092 0.772 0.000) 3.187 7.550 ( -3.577 0.613 -0.000) 3.629 7.724 ( -2.765 -0.010 -0.000) 2.765 7.809 ( 1.394 1.073 0.000) 1.759 7.946 ( -13.548 -2.090 -0.000) 13.709 8.096 ( 1.442 0.199 0.000) 1.456 8.223 ( 7.272 0.528 0.000) 7.291 8.555 ( 5.267 -3.014 0.000) 6.068 8.866 ( 4.636 -2.500 0.000) 5.267 8.908 ( 3.090 0.587 0.000) 3.145 9.126 ( 2.055 1.479 0.000) 2.532 9.256 ( -1.014 0.211 -0.000) 1.036 ======================= Grid point 81 (44/71) ======================= q-point: ( 0.17 0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 0.000 0.000 -0.875) 0.875 0.887 ( -0.000 -0.000 20.310) 20.310 0.887 ( -0.000 -0.000 20.310) 20.310 1.552 ( -0.000 -0.000 1.633) 1.633 1.552 ( -0.000 -0.000 1.633) 1.633 1.779 ( -0.000 -0.000 35.864) 35.864 2.156 ( 0.000 0.000 -5.330) 5.330 2.669 ( 0.000 0.000 -2.026) 2.026 2.687 ( 0.000 0.000 -0.871) 0.871 2.687 ( 0.000 0.000 -0.871) 0.871 2.852 ( -0.000 -0.000 2.743) 2.743 3.093 ( -0.000 -0.000 5.804) 5.804 3.333 ( 0.000 0.000 -4.277) 4.277 3.333 ( 0.000 0.000 -4.277) 4.277 3.698 ( -0.000 -0.000 0.146) 0.146 3.963 ( -0.000 -0.000 3.332) 3.332 3.969 ( 0.000 0.000 -3.761) 3.761 3.969 ( 0.000 0.000 -3.761) 3.761 4.549 ( -0.000 -0.000 0.278) 0.278 4.549 ( -0.000 -0.000 0.278) 0.278 4.751 ( -0.000 -0.000 4.789) 4.789 5.464 ( -0.000 -0.000 4.694) 4.694 5.938 ( 0.000 0.000 -4.745) 4.745 5.938 ( 0.000 0.000 -4.745) 4.745 6.172 ( -0.000 -0.000 4.636) 4.636 6.207 ( 0.000 0.000 -1.105) 1.105 6.207 ( 0.000 0.000 -1.105) 1.105 6.938 ( -0.000 -0.000 3.499) 3.499 6.997 ( 0.000 0.000 -1.660) 1.660 6.997 ( 0.000 0.000 -1.660) 1.660 7.086 ( 0.000 0.000 -3.269) 3.269 7.453 ( 0.000 0.000 -10.813) 10.813 7.765 ( -0.000 -0.000 8.912) 8.912 7.765 ( -0.000 -0.000 8.912) 8.912 7.837 ( -0.000 -0.000 0.063) 0.063 8.266 ( -0.000 -0.000 2.438) 2.438 8.423 ( 0.000 0.000 -1.929) 1.929 8.573 ( 0.000 0.000 -3.510) 3.510 8.968 ( 0.000 0.000 -2.458) 2.458 8.968 ( 0.000 0.000 -2.458) 2.458 9.099 ( 0.000 0.000 -0.419) 0.419 9.219 ( 0.000 0.000 -1.751) 1.751 ======================= Grid point 82 (45/71) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -0.648 0.009 -0.142) 0.663 1.255 ( 2.628 -0.487 10.845) 11.170 1.301 ( 5.806 0.585 8.191) 10.057 1.614 ( -0.561 2.484 6.086) 6.597 1.649 ( 3.082 -2.874 8.564) 9.545 2.063 ( 2.126 0.350 -3.840) 4.404 2.361 ( 3.184 -0.593 3.991) 5.140 2.533 ( -2.903 0.742 -3.160) 4.355 2.657 ( -0.949 0.350 -3.783) 3.916 2.718 ( 4.951 -0.919 -0.265) 5.042 2.959 ( -0.107 0.415 14.412) 14.418 3.168 ( -3.518 -0.483 -5.224) 6.317 3.193 ( -3.299 0.879 -0.380) 3.435 3.264 ( -0.324 -0.228 3.002) 3.028 3.715 ( -1.255 -0.974 -2.469) 2.936 3.776 ( -5.526 -0.907 -4.688) 7.303 3.894 ( 2.203 2.551 -1.621) 3.741 4.081 ( 3.958 -0.881 -0.506) 4.087 4.429 ( -9.754 0.757 2.029) 9.991 4.579 ( 0.660 -0.750 1.732) 1.999 4.977 ( 9.404 -0.037 2.522) 9.737 5.536 ( -2.921 -0.099 5.271) 6.027 5.837 ( -5.104 0.742 1.116) 5.277 5.943 ( 4.521 -0.982 0.971) 4.728 6.184 ( -1.063 -1.185 1.250) 2.024 6.206 ( 1.111 1.911 0.270) 2.227 6.372 ( 4.160 0.160 7.609) 8.674 6.783 ( -9.694 0.387 -4.769) 10.811 6.924 ( -1.340 -0.435 -1.682) 2.194 6.996 ( -0.351 -2.431 -0.945) 2.631 7.161 ( 6.109 1.597 1.528) 6.496 7.341 ( 9.988 0.437 -9.529) 13.812 7.796 ( -3.449 0.491 1.030) 3.633 7.924 ( 1.967 -2.096 3.342) 4.408 7.953 ( 3.926 1.292 2.426) 4.792 8.242 ( -1.196 0.963 -1.359) 2.050 8.421 ( 0.662 -0.997 0.668) 1.371 8.520 ( -1.847 -0.003 -0.558) 1.929 8.904 ( -1.785 -1.738 -1.660) 2.994 8.925 ( -0.565 2.911 -0.816) 3.076 9.047 ( -3.102 -1.241 -3.047) 4.522 9.150 ( 0.140 0.341 -2.584) 2.610 ======================= Grid point 83 (46/71) ======================= q-point: ( 0.17 0.50 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.328 -0.026 0.282) 0.434 1.369 ( -1.178 0.763 -0.152) 1.412 1.424 ( 1.791 -0.382 1.240) 2.212 1.689 ( -4.539 1.446 4.132) 6.306 1.930 ( -5.277 0.161 -1.721) 5.553 2.038 ( 4.943 -2.916 7.716) 9.616 2.321 ( 2.493 -1.628 -4.122) 5.085 2.415 ( 0.266 2.378 -2.878) 3.743 2.581 ( 1.925 1.566 -3.953) 4.667 2.796 ( 2.819 -1.240 -1.231) 3.317 2.927 ( -2.657 0.261 -5.992) 6.560 3.050 ( -2.217 -0.362 -4.761) 5.264 3.270 ( -3.611 -1.444 2.025) 4.385 3.417 ( -3.653 2.520 2.774) 5.234 3.458 ( -0.025 -0.838 1.244) 1.500 3.680 ( 0.963 -2.310 -4.468) 5.121 3.978 ( -0.802 5.005 4.468) 6.757 4.116 ( -1.001 -3.665 0.261) 3.808 4.311 ( -3.601 1.934 2.594) 4.841 4.623 ( -0.265 -0.952 1.960) 2.196 5.181 ( 6.036 -0.643 2.666) 6.630 5.561 ( -5.638 -0.284 5.663) 7.996 5.810 ( -4.612 0.725 6.275) 7.822 6.106 ( 4.189 -0.427 3.883) 5.728 6.211 ( 0.564 -1.553 2.803) 3.254 6.262 ( 1.122 4.001 2.136) 4.672 6.456 ( -4.360 0.728 -1.573) 4.692 6.596 ( -1.698 -3.354 -0.623) 3.811 6.888 ( 0.422 -1.499 -0.648) 1.687 6.989 ( -0.289 0.735 2.787) 2.897 7.220 ( 4.287 3.382 -5.097) 7.470 7.495 ( 10.138 -1.254 1.011) 10.265 7.693 ( -2.729 -0.951 -3.316) 4.399 7.956 ( 1.018 0.426 -4.718) 4.846 8.033 ( 3.615 1.138 -0.317) 3.803 8.219 ( -0.993 1.042 -0.685) 1.594 8.388 ( -0.418 -2.412 -1.626) 2.939 8.551 ( 3.502 -1.202 0.360) 3.720 8.760 ( -8.851 0.533 -3.593) 9.567 8.889 ( -1.712 1.547 0.394) 2.341 8.985 ( 1.617 -1.066 0.567) 2.018 9.149 ( 1.759 0.289 0.340) 1.815 ======================= Grid point 84 (47/71) ======================= q-point: ( 0.17 -0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -0.890 0.072 -0.023) 0.893 1.227 ( -10.423 2.226 -3.086) 11.096 1.462 ( -1.695 -0.134 0.403) 1.748 1.507 ( -13.962 -0.641 -6.238) 15.306 1.649 ( -5.607 -0.437 -1.285) 5.769 2.221 ( -0.531 -2.252 0.120) 2.317 2.387 ( 8.381 -2.019 3.550) 9.323 2.433 ( -1.195 4.065 -4.563) 6.227 2.588 ( 3.204 -0.707 -2.311) 4.014 2.736 ( -10.033 -1.389 -3.762) 10.805 2.791 ( 0.726 2.806 -1.630) 3.325 2.886 ( -1.277 0.810 -3.432) 3.751 3.199 ( -0.622 -2.543 1.264) 2.907 3.270 ( -1.127 -0.133 0.698) 1.333 3.576 ( 2.614 -1.555 -1.693) 3.481 3.752 ( 5.709 -0.195 1.517) 5.910 3.910 ( -5.203 1.007 -0.090) 5.301 4.133 ( 0.628 -0.626 1.045) 1.371 4.359 ( 0.725 2.093 1.372) 2.605 4.640 ( -1.434 -0.374 1.370) 2.019 5.317 ( 1.834 -0.675 2.449) 3.133 5.502 ( -8.745 0.109 2.239) 9.027 5.890 ( -0.960 -2.060 6.904) 7.268 6.191 ( -1.680 1.007 3.074) 3.645 6.232 ( -4.177 2.944 3.071) 5.962 6.355 ( -0.255 0.005 1.313) 1.338 6.417 ( 0.831 -2.427 2.622) 3.668 6.542 ( 1.577 1.912 -1.029) 2.683 6.906 ( 1.739 -3.715 0.066) 4.103 7.049 ( 0.826 2.754 0.936) 3.024 7.173 ( 0.125 3.328 -4.254) 5.402 7.610 ( -0.704 -0.528 -1.381) 1.637 7.682 ( 4.398 -1.357 1.810) 4.946 7.851 ( 0.481 1.315 -5.871) 6.036 8.084 ( 3.198 1.327 -0.644) 3.521 8.150 ( -0.687 1.037 -2.534) 2.823 8.280 ( -12.655 -1.562 -1.548) 12.845 8.513 ( 4.697 -4.076 -6.808) 9.220 8.717 ( 6.178 -1.204 1.655) 6.508 8.884 ( -0.056 1.177 0.469) 1.268 9.056 ( 2.371 0.544 1.843) 3.052 9.219 ( 0.970 0.461 2.900) 3.093 ======================= Grid point 93 (48/71) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.760 ( -0.171 -0.207 0.251) 0.367 1.367 ( 3.222 5.197 2.666) 6.670 1.463 ( 1.607 1.892 -0.260) 2.496 1.590 ( 10.391 8.806 8.597) 16.107 1.834 ( 5.293 7.238 6.901) 11.315 2.162 ( 2.003 -2.024 -2.643) 3.885 2.379 ( -3.262 -1.639 -2.149) 4.236 2.484 ( -4.296 -4.272 -0.948) 6.133 2.592 ( -3.512 -0.982 -4.901) 6.109 2.673 ( -2.919 -2.980 1.327) 4.378 2.843 ( -2.800 -3.794 3.119) 5.653 3.015 ( 7.202 4.434 11.001) 13.876 3.097 ( 3.978 5.539 1.838) 7.063 3.261 ( -0.977 -0.692 4.189) 4.356 3.487 ( -1.485 -7.236 2.551) 7.815 3.673 ( -4.616 -2.528 -0.203) 5.267 3.980 ( -1.840 -0.154 1.442) 2.343 4.075 ( -2.443 2.679 -5.705) 6.759 4.254 ( 0.323 -3.963 -1.782) 4.357 4.932 ( 5.406 6.091 -4.310) 9.214 5.164 ( 3.298 1.773 0.024) 3.744 5.418 ( -0.710 -0.252 1.048) 1.291 5.736 ( -1.376 -1.130 -4.768) 5.090 5.932 ( -2.735 -1.235 -3.004) 4.246 6.190 ( 1.363 0.921 -1.237) 2.058 6.346 ( 1.798 0.613 -3.386) 3.883 6.430 ( 2.058 1.031 -1.286) 2.637 6.616 ( 0.436 1.435 -0.135) 1.506 6.839 ( -2.169 -2.610 0.719) 3.469 7.061 ( -2.104 0.366 -3.245) 3.884 7.376 ( 3.232 6.517 5.183) 8.932 7.670 ( 1.103 -0.858 1.635) 2.151 7.774 ( 4.898 -4.087 -4.000) 7.530 7.901 ( -5.209 4.063 0.991) 6.680 8.010 ( 2.706 2.970 4.893) 6.331 8.227 ( 1.506 3.253 3.473) 4.991 8.347 ( 4.582 1.666 4.517) 6.647 8.606 ( -1.857 -2.637 0.629) 3.286 8.707 ( -0.830 -5.587 -1.950) 5.975 8.896 ( -3.998 -2.056 1.629) 4.782 9.042 ( -3.679 1.663 -2.941) 4.995 9.100 ( 0.553 -2.958 -3.904) 4.930 ======================= Grid point 94 (49/71) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( -0.003 -0.593 -0.018) 0.593 1.431 ( -0.226 3.077 0.408) 3.112 1.467 ( 0.411 0.392 0.097) 0.577 1.859 ( -2.311 9.530 -0.703) 9.832 2.014 ( 4.844 5.394 5.467) 9.080 2.114 ( -2.680 2.336 -7.410) 8.218 2.307 ( 1.923 -4.428 -0.263) 4.835 2.392 ( -2.931 -7.931 2.946) 8.954 2.462 ( 0.461 0.452 1.137) 1.307 2.633 ( 0.856 -7.062 -0.932) 7.174 2.835 ( -0.207 -5.376 -0.426) 5.397 3.079 ( -0.083 1.563 -1.228) 1.989 3.212 ( 0.265 2.275 2.218) 3.188 3.434 ( -1.800 -3.944 -3.268) 5.429 3.598 ( -0.622 3.300 0.096) 3.359 3.618 ( 2.459 -1.983 0.533) 3.204 3.877 ( 0.976 7.337 -1.565) 7.565 4.025 ( -2.264 -1.090 6.625) 7.085 4.202 ( 0.829 -5.546 -3.713) 6.725 4.937 ( -0.054 8.800 0.071) 8.800 5.191 ( 0.312 -1.765 -0.797) 1.962 5.423 ( 0.049 -0.512 0.241) 0.568 5.665 ( -0.533 -0.825 0.559) 1.130 5.920 ( 0.595 -4.995 0.575) 5.063 6.184 ( 0.119 1.499 -0.937) 1.772 6.294 ( -1.456 0.866 1.092) 2.015 6.437 ( 0.989 -2.348 -0.896) 2.701 6.630 ( -0.146 3.595 -0.527) 3.636 6.837 ( 0.127 -1.884 0.229) 1.902 6.994 ( 0.354 -0.114 0.592) 0.699 7.539 ( 1.318 7.082 3.341) 7.940 7.629 ( -2.051 1.815 -1.772) 3.262 7.743 ( -0.419 0.878 -4.240) 4.350 7.885 ( 0.883 -6.458 3.336) 7.322 8.100 ( -0.220 2.787 0.101) 2.798 8.328 ( 2.462 7.395 0.474) 7.809 8.486 ( -6.561 1.025 -0.238) 6.645 8.551 ( 4.613 -1.924 -0.108) 5.000 8.637 ( -0.269 -2.983 -2.773) 4.081 8.861 ( 0.355 0.222 0.760) 0.868 8.983 ( -0.703 0.003 2.855) 2.940 9.053 ( 0.334 -4.859 -1.848) 5.210 ======================= Grid point 98 (50/71) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -0.624 1.082 -0.000) 1.249 1.302 ( 6.037 7.707 -0.000) 9.790 1.436 ( 1.070 7.825 -0.000) 7.898 1.517 ( 4.692 7.066 -0.000) 8.482 1.674 ( 4.975 7.826 -0.000) 9.274 2.176 ( -1.478 -1.491 0.000) 2.100 2.368 ( -1.596 -5.066 0.000) 5.311 2.502 ( -1.642 -5.574 0.000) 5.811 2.540 ( 4.754 1.582 0.000) 5.010 2.666 ( 0.158 12.724 -0.000) 12.725 2.816 ( 0.158 -0.743 0.000) 0.760 2.886 ( 0.070 -2.356 0.000) 2.357 3.069 ( -6.596 -4.426 -0.000) 7.944 3.304 ( -0.050 6.066 -0.000) 6.066 3.528 ( -4.715 -0.433 -0.000) 4.735 3.631 ( -7.047 4.723 -0.000) 8.483 3.932 ( 1.396 -5.335 0.000) 5.515 4.165 ( 2.252 0.177 0.000) 2.259 4.291 ( -6.920 -1.466 -0.000) 7.073 4.830 ( 12.412 0.099 0.000) 12.413 5.335 ( -0.650 -1.939 0.000) 2.045 5.471 ( -4.715 11.228 -0.000) 12.178 5.911 ( -0.298 -0.138 -0.000) 0.328 6.195 ( -2.727 2.736 -0.000) 3.863 6.266 ( -4.802 0.881 -0.000) 4.882 6.451 ( 2.638 0.579 0.000) 2.701 6.494 ( 8.728 4.328 0.000) 9.742 6.590 ( 3.225 -4.535 0.000) 5.565 6.789 ( -6.544 -2.900 -0.000) 7.158 7.063 ( 1.908 -2.523 0.000) 3.163 7.274 ( 5.764 3.011 0.000) 6.503 7.631 ( -3.102 -2.615 -0.000) 4.057 7.677 ( 3.798 -2.528 0.000) 4.562 7.801 ( 1.595 -2.080 0.000) 2.621 8.032 ( -3.365 -1.372 -0.000) 3.634 8.168 ( 1.988 3.507 -0.000) 4.031 8.300 ( 2.894 13.885 -0.000) 14.183 8.369 ( 0.179 -7.629 0.000) 7.632 8.662 ( -4.298 -5.216 0.000) 6.759 8.868 ( -3.300 -1.012 -0.000) 3.452 9.110 ( 2.464 -3.064 0.000) 3.932 9.257 ( -0.588 -0.845 0.000) 1.029 ======================= Grid point 100 (51/71) ======================= q-point: ( 0.17 0.17 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.000 0.000 -0.078) 0.078 1.463 ( 0.000 0.000 0.320) 0.320 1.477 ( 0.000 0.000 -0.195) 0.195 1.924 ( 0.000 0.000 5.925) 5.925 1.959 ( 0.000 0.000 7.131) 7.131 2.145 ( -0.000 -0.000 0.442) 0.442 2.236 ( 0.000 0.000 1.033) 1.033 2.366 ( -0.000 0.000 -5.748) 5.748 2.542 ( 0.000 0.000 -1.189) 1.189 2.567 ( 0.000 0.000 -5.768) 5.768 2.781 ( 0.000 0.000 -0.586) 0.586 3.034 ( 0.000 0.000 5.013) 5.013 3.248 ( 0.000 -0.000 4.572) 4.572 3.279 ( 0.000 0.000 3.669) 3.669 3.582 ( 0.000 -0.000 5.931) 5.931 3.595 ( -0.000 0.000 -0.554) 0.554 3.835 ( 0.000 0.000 7.721) 7.721 4.097 ( 0.000 0.000 -1.998) 1.998 4.204 ( 0.000 0.000 -6.723) 6.723 5.094 ( 0.000 0.000 -3.927) 3.927 5.168 ( 0.000 0.000 -1.625) 1.625 5.419 ( 0.000 0.000 0.633) 0.633 5.733 ( 0.000 0.000 -7.217) 7.217 5.858 ( 0.000 0.000 -0.891) 0.891 6.225 ( 0.000 0.000 -1.105) 1.105 6.345 ( 0.000 0.000 -3.752) 3.752 6.468 ( 0.000 0.000 -5.928) 5.928 6.690 ( -0.000 0.000 -1.442) 1.442 6.770 ( 0.000 0.000 3.536) 3.536 7.028 ( 0.000 0.000 -3.105) 3.105 7.509 ( 0.000 0.000 6.620) 6.620 7.653 ( 0.000 0.000 5.171) 5.171 7.756 ( 0.000 0.000 -3.931) 3.931 7.849 ( 0.000 0.000 -1.387) 1.387 8.094 ( 0.000 0.000 3.834) 3.834 8.382 ( 0.000 0.000 6.677) 6.677 8.438 ( 0.000 0.000 2.704) 2.704 8.555 ( 0.000 0.000 -0.676) 0.676 8.556 ( -0.000 -0.000 -0.597) 0.597 8.838 ( 0.000 0.000 6.402) 6.402 9.012 ( 0.000 -0.000 -6.980) 6.980 9.068 ( 0.000 0.000 -4.440) 4.440 ======================= Grid point 106 (52/71) ======================= q-point: ( 0.17 -0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -1.008 0.747 -0.000) 1.255 1.402 ( -0.644 -3.059 0.000) 3.126 1.444 ( 2.100 0.540 0.000) 2.168 1.794 ( -3.654 3.657 -0.000) 5.169 1.932 ( -3.968 6.425 -0.000) 7.551 2.087 ( 5.627 -3.458 0.000) 6.604 2.222 ( 0.719 -1.494 0.000) 1.658 2.373 ( 0.590 -3.429 0.000) 3.479 2.614 ( 3.667 0.494 0.000) 3.700 2.681 ( -3.065 -1.378 -0.000) 3.361 2.740 ( -4.479 -4.760 0.000) 6.536 2.913 ( 1.785 4.241 -0.000) 4.602 3.150 ( 4.785 8.458 -0.000) 9.718 3.313 ( -7.447 -0.509 -0.000) 7.464 3.542 ( -3.332 1.543 -0.000) 3.672 3.698 ( -2.409 11.045 -0.000) 11.304 3.825 ( -6.291 -0.548 -0.000) 6.315 4.024 ( -1.788 -1.932 0.000) 2.633 4.292 ( 3.170 -0.315 0.000) 3.185 4.995 ( 5.035 -4.749 0.000) 6.921 5.268 ( 1.741 -2.451 0.000) 3.006 5.552 ( -7.870 8.386 -0.000) 11.500 5.982 ( 2.855 4.058 -0.000) 4.962 6.088 ( -5.293 0.180 -0.000) 5.296 6.261 ( -1.146 0.761 -0.000) 1.376 6.416 ( -0.434 -4.650 0.000) 4.670 6.562 ( 2.310 -6.731 0.000) 7.117 6.684 ( -2.742 3.541 -0.000) 4.478 6.767 ( 6.271 3.788 0.000) 7.326 7.038 ( 1.777 -4.219 0.000) 4.577 7.311 ( -1.465 -4.229 0.000) 4.476 7.573 ( 1.016 2.130 -0.000) 2.360 7.684 ( 5.105 -4.212 0.000) 6.618 7.768 ( -1.136 -1.195 0.000) 1.649 7.948 ( 1.454 -2.725 0.000) 3.088 8.228 ( -2.096 -3.760 0.000) 4.305 8.410 ( 6.298 5.156 0.000) 8.139 8.457 ( 1.683 0.287 0.000) 1.707 8.657 ( -3.398 2.694 -0.000) 4.336 8.721 ( -4.784 2.844 -0.000) 5.566 9.123 ( 2.826 -1.231 0.000) 3.082 9.207 ( -0.253 -2.212 0.000) 2.227 ======================= Grid point 112 (53/71) ======================= q-point: ( 0.17 -0.33 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -0.690 0.648 0.426) 1.038 1.393 ( 2.125 1.394 -0.285) 2.558 1.426 ( -0.475 -2.122 -0.183) 2.182 1.807 ( 4.381 10.462 -0.029) 11.342 1.883 ( 4.149 8.281 -3.547) 9.918 2.126 ( -4.570 -3.783 2.670) 6.506 2.211 ( -0.948 -3.620 -0.808) 3.829 2.431 ( -0.782 -6.486 -1.938) 6.814 2.518 ( 2.557 -0.143 0.018) 2.561 2.737 ( -3.334 -3.145 0.186) 4.587 2.866 ( 0.584 -0.382 -3.959) 4.021 2.911 ( -0.150 0.077 -4.589) 4.592 3.149 ( -1.700 8.529 -4.095) 9.612 3.455 ( -5.218 6.723 0.611) 8.532 3.518 ( 1.708 0.795 1.415) 2.356 3.706 ( 5.455 -0.918 1.243) 5.669 3.915 ( -10.040 4.254 0.224) 10.907 4.174 ( 3.863 0.621 -0.335) 3.927 4.234 ( -9.593 -0.590 2.242) 9.869 4.815 ( 10.221 0.274 2.213) 10.461 5.229 ( 0.037 -5.221 2.346) 5.724 5.640 ( -3.103 7.626 3.941) 9.127 5.904 ( -0.129 3.285 3.241) 4.616 6.145 ( -6.097 -1.913 5.198) 8.237 6.267 ( -0.183 1.422 2.496) 2.879 6.366 ( 0.485 -4.081 2.996) 5.085 6.481 ( 4.740 0.864 1.978) 5.208 6.598 ( 3.907 3.502 0.988) 5.339 6.794 ( -4.726 0.877 -1.826) 5.142 7.025 ( 1.097 -3.333 -1.561) 3.841 7.289 ( 5.158 -2.687 -0.047) 5.816 7.524 ( 2.547 -6.739 1.401) 7.339 7.630 ( 0.050 -0.182 -1.380) 1.392 7.851 ( 1.238 -1.836 -7.420) 7.744 7.989 ( -1.522 -4.346 -2.857) 5.419 8.244 ( 2.754 -0.185 -0.617) 2.829 8.318 ( 0.716 1.806 -2.159) 2.905 8.503 ( -2.859 1.013 -0.214) 3.040 8.694 ( -0.338 8.383 -2.995) 8.908 8.858 ( -4.248 -0.518 -0.801) 4.354 9.034 ( 2.856 -1.926 2.015) 3.990 9.182 ( -0.082 -3.043 2.360) 3.852 ======================= Grid point 113 (54/71) ======================= q-point: ( 0.17 -0.17 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( -1.186 0.716 -0.000) 1.385 1.243 ( -8.799 -5.903 -0.000) 10.595 1.453 ( -6.139 -0.904 -0.000) 6.206 1.509 ( -10.378 -4.276 -0.000) 11.224 1.721 ( -6.257 -6.230 -0.000) 8.830 2.241 ( 1.507 0.027 0.000) 1.507 2.308 ( 1.963 2.421 -0.000) 3.117 2.459 ( 5.867 0.562 0.000) 5.894 2.590 ( -1.958 -1.876 -0.000) 2.712 2.679 ( 2.660 0.693 0.000) 2.749 2.730 ( 0.003 3.827 -0.000) 3.827 2.866 ( -10.649 -4.374 -0.000) 11.513 3.178 ( -1.081 3.793 -0.000) 3.944 3.290 ( 1.242 1.080 0.000) 1.646 3.525 ( -0.335 5.538 -0.000) 5.548 3.744 ( 5.165 1.940 0.000) 5.517 3.864 ( -4.562 4.006 -0.000) 6.072 4.107 ( 4.101 3.169 0.000) 5.183 4.319 ( -0.339 0.149 -0.000) 0.371 4.817 ( -1.655 -12.004 0.000) 12.117 5.333 ( 2.942 0.837 0.000) 3.059 5.487 ( -10.616 4.282 -0.000) 11.447 6.020 ( -1.067 0.944 -0.000) 1.425 6.167 ( 0.521 3.864 -0.000) 3.899 6.226 ( -2.981 1.183 -0.000) 3.207 6.366 ( 4.814 -0.359 0.000) 4.827 6.424 ( -2.474 -4.711 0.000) 5.322 6.635 ( -3.996 -4.398 0.000) 5.943 6.900 ( 1.112 4.656 -0.000) 4.787 7.015 ( 2.764 -2.053 0.000) 3.443 7.174 ( -0.861 -5.540 0.000) 5.607 7.626 ( 0.868 -2.956 0.000) 3.080 7.701 ( 1.106 2.207 -0.000) 2.469 7.775 ( 1.749 -0.973 0.000) 2.001 8.010 ( 2.895 3.779 -0.000) 4.761 8.114 ( -1.215 -1.018 -0.000) 1.585 8.349 ( -14.184 -4.704 -0.000) 14.944 8.498 ( 5.790 -2.289 0.000) 6.226 8.702 ( 8.436 4.281 0.000) 9.460 8.839 ( 0.281 3.915 -0.000) 3.925 9.112 ( 1.305 -2.957 0.000) 3.232 9.227 ( 1.612 1.460 0.000) 2.175 ======================= Grid point 117 (55/71) ======================= q-point: ( 0.17 0.50 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -0.449 0.464 0.416) 0.768 1.378 ( 0.164 -0.563 1.508) 1.619 1.404 ( 1.482 -1.116 1.073) 2.143 1.780 ( -2.248 -3.075 8.651) 9.452 1.899 ( 6.259 0.147 7.640) 9.878 2.060 ( 2.517 -3.007 1.401) 4.164 2.259 ( -1.908 3.073 -4.728) 5.953 2.433 ( -3.024 1.364 -6.140) 6.979 2.591 ( -2.177 0.169 -3.168) 3.848 2.702 ( 3.367 -1.394 -2.250) 4.283 2.987 ( -1.535 1.311 -6.381) 6.693 3.035 ( 0.465 -0.348 -8.525) 8.545 3.329 ( 2.229 0.692 6.030) 6.466 3.348 ( -3.592 0.837 8.200) 8.991 3.599 ( -4.576 1.363 -6.842) 8.343 3.707 ( 3.969 4.295 1.755) 6.105 3.910 ( -4.892 -3.503 1.319) 6.160 4.105 ( 3.387 0.270 2.440) 4.183 4.331 ( -9.588 8.303 1.195) 12.740 4.727 ( 4.430 -3.860 3.419) 6.798 5.076 ( 4.714 -4.261 2.492) 6.826 5.631 ( -3.113 3.777 7.330) 8.814 5.883 ( -2.956 1.738 4.484) 5.645 6.004 ( 2.132 -1.582 3.632) 4.499 6.213 ( 0.028 0.987 3.578) 3.712 6.249 ( -0.230 -2.198 2.283) 3.178 6.513 ( -2.668 -0.162 1.661) 3.147 6.634 ( 0.141 4.798 -0.255) 4.806 6.872 ( -1.112 1.726 -2.661) 3.362 6.989 ( 1.166 -0.173 0.038) 1.179 7.209 ( 2.884 -9.342 -5.167) 11.059 7.339 ( 8.194 -4.653 3.038) 9.901 7.736 ( -1.711 2.468 -4.009) 5.009 7.937 ( 0.852 -0.850 -2.504) 2.778 7.975 ( 0.902 -1.959 -2.177) 3.065 8.235 ( 1.757 -3.416 -2.671) 4.679 8.416 ( 2.162 2.637 -1.212) 3.619 8.502 ( -3.553 1.735 1.796) 4.343 8.862 ( -2.261 2.558 -0.166) 3.418 8.898 ( -3.528 0.721 -1.329) 3.838 9.001 ( 1.205 1.727 -1.214) 2.430 9.102 ( 1.109 -2.197 -1.060) 2.680 ======================= Grid point 118 (56/71) ======================= q-point: ( 0.17 -0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -0.747 0.698 0.289) 1.062 1.359 ( -2.436 -1.440 -0.537) 2.881 1.446 ( 1.631 -0.250 0.173) 1.659 1.809 ( -7.400 -4.210 0.642) 8.538 1.873 ( -9.601 -4.036 -1.525) 10.526 2.206 ( 6.411 6.410 -0.512) 9.080 2.235 ( 2.937 2.297 -3.330) 4.999 2.332 ( 2.314 -3.633 2.612) 5.037 2.544 ( 2.146 -1.190 0.517) 2.508 2.707 ( 0.957 2.967 -1.577) 3.494 2.783 ( -1.604 -0.595 -8.005) 8.186 2.984 ( 2.355 0.257 -1.901) 3.038 3.293 ( -7.628 1.861 -0.552) 7.871 3.340 ( -3.980 3.439 -1.402) 5.444 3.548 ( 1.807 -1.675 0.409) 2.498 3.692 ( -3.811 -3.829 0.242) 5.408 3.943 ( 2.182 6.582 2.030) 7.225 4.076 ( -9.467 7.830 2.197) 12.480 4.288 ( 3.700 0.558 -0.097) 3.743 4.821 ( -0.493 -9.736 2.318) 10.021 5.230 ( 5.624 -0.074 1.429) 5.803 5.645 ( -7.791 3.269 3.852) 9.286 5.955 ( -2.903 0.754 8.249) 8.777 6.107 ( 3.363 5.029 1.772) 6.304 6.248 ( -1.819 -0.952 0.776) 2.194 6.289 ( -1.177 -0.399 3.758) 3.958 6.485 ( 0.428 -3.570 -0.243) 3.604 6.666 ( -2.974 -3.187 1.377) 4.571 6.848 ( 2.682 6.065 0.753) 6.674 6.996 ( 1.548 -1.937 -2.078) 3.235 7.192 ( 0.100 -5.863 -0.354) 5.874 7.582 ( 8.405 -3.143 1.167) 9.049 7.644 ( 0.677 -0.316 -2.266) 2.386 7.826 ( -0.922 0.686 -5.504) 5.623 7.967 ( 3.973 0.148 -3.809) 5.506 8.191 ( -1.617 -1.853 -2.344) 3.397 8.415 ( -0.655 -0.911 0.580) 1.263 8.540 ( 6.832 2.977 -0.744) 7.489 8.675 ( -10.005 -1.263 -3.675) 10.733 8.847 ( -0.853 4.653 -0.410) 4.748 9.052 ( 0.998 -2.278 3.050) 3.935 9.159 ( 2.923 -0.016 1.313) 3.204 ======================= Grid point 119 (57/71) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -1.242 0.229 -0.000) 1.263 1.195 ( -12.279 2.329 -0.000) 12.498 1.426 ( -18.938 -0.846 -0.000) 18.957 1.472 ( 0.977 0.148 0.000) 0.988 1.640 ( -5.548 -1.423 -0.000) 5.728 2.213 ( -0.464 -1.988 0.000) 2.041 2.360 ( -1.829 2.167 -0.000) 2.835 2.474 ( 4.921 1.350 0.000) 5.103 2.541 ( 3.744 -2.308 0.000) 4.398 2.688 ( -10.500 -1.377 -0.000) 10.590 2.776 ( 0.756 2.388 -0.000) 2.504 2.862 ( 0.567 2.434 -0.000) 2.499 3.210 ( 7.398 -4.786 0.000) 8.811 3.280 ( -7.115 1.635 -0.000) 7.301 3.559 ( 2.528 -0.518 0.000) 2.580 3.768 ( 4.673 -2.132 0.000) 5.137 3.906 ( -4.940 0.990 -0.000) 5.038 4.144 ( 0.648 -0.814 0.000) 1.040 4.369 ( 0.251 2.589 -0.000) 2.601 4.657 ( -1.810 -0.144 -0.000) 1.816 5.341 ( 2.556 0.035 0.000) 2.557 5.528 ( -10.597 -0.479 -0.000) 10.608 5.965 ( 0.183 -4.707 0.000) 4.711 6.217 ( -3.138 1.240 -0.000) 3.374 6.285 ( -3.720 3.684 -0.000) 5.235 6.373 ( -1.627 1.330 -0.000) 2.102 6.445 ( 5.014 1.878 0.000) 5.354 6.535 ( -0.502 -1.670 0.000) 1.743 6.907 ( 2.170 -4.337 0.000) 4.850 7.043 ( 3.158 1.846 0.000) 3.658 7.134 ( -2.978 4.381 -0.000) 5.298 7.598 ( -0.325 1.168 -0.000) 1.212 7.718 ( 4.152 -2.582 0.000) 4.889 7.765 ( 0.643 1.536 -0.000) 1.665 8.066 ( 5.675 0.819 0.000) 5.734 8.124 ( -1.690 1.727 -0.000) 2.416 8.279 ( -17.063 -1.431 -0.000) 17.123 8.426 ( 6.197 -4.383 0.000) 7.590 8.732 ( 7.327 -1.548 0.000) 7.489 8.888 ( 0.082 0.938 -0.000) 0.942 9.078 ( 2.556 0.082 0.000) 2.557 9.253 ( 1.487 0.909 0.000) 1.743 ======================= Grid point 122 (58/71) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 0.000 0.000 -0.648) 0.648 1.227 ( -0.000 -0.000 12.684) 12.684 1.227 ( -0.000 -0.000 12.684) 12.684 1.623 ( -0.000 -0.000 6.578) 6.578 1.623 ( -0.000 -0.000 6.578) 6.578 2.029 ( 0.000 0.000 -4.254) 4.254 2.322 ( -0.000 -0.000 12.606) 12.606 2.580 ( 0.000 0.000 -5.844) 5.844 2.659 ( 0.000 0.000 -2.002) 2.002 2.659 ( 0.000 0.000 -2.002) 2.002 2.967 ( -0.000 -0.000 11.567) 11.567 3.211 ( 0.000 0.000 -8.183) 8.183 3.211 ( 0.000 0.000 -8.183) 8.183 3.283 ( -0.000 -0.000 12.027) 12.027 3.731 ( -0.000 -0.000 3.126) 3.126 3.856 ( 0.000 0.000 -7.240) 7.240 3.856 ( 0.000 0.000 -7.240) 7.240 4.021 ( -0.000 -0.000 2.425) 2.425 4.572 ( -0.000 -0.000 2.191) 2.191 4.572 ( -0.000 -0.000 2.191) 2.191 4.840 ( -0.000 -0.000 4.003) 4.003 5.569 ( -0.000 -0.000 6.232) 6.232 5.893 ( -0.000 -0.000 0.307) 0.307 5.893 ( -0.000 -0.000 0.307) 0.307 6.202 ( -0.000 -0.000 0.565) 0.565 6.202 ( -0.000 -0.000 0.565) 0.565 6.314 ( -0.000 -0.000 9.394) 9.394 6.955 ( 0.000 0.000 -2.453) 2.453 6.955 ( 0.000 0.000 -2.453) 2.453 6.973 ( 0.000 0.000 -1.172) 1.172 7.055 ( 0.000 0.000 -0.955) 0.955 7.213 ( 0.000 0.000 -9.827) 9.827 7.843 ( 0.000 0.000 -0.331) 0.331 7.907 ( -0.000 -0.000 4.673) 4.673 7.907 ( -0.000 -0.000 4.673) 4.673 8.241 ( 0.000 0.000 -4.357) 4.357 8.408 ( -0.000 -0.000 0.718) 0.718 8.560 ( -0.000 -0.000 1.202) 1.202 8.925 ( 0.000 0.000 -1.474) 1.474 8.925 ( 0.000 0.000 -1.474) 1.474 9.069 ( 0.000 0.000 -2.067) 2.067 9.157 ( 0.000 0.000 -4.696) 4.696 ======================= Grid point 123 (59/71) ======================= q-point: ( 0.25 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -0.333 -0.006 0.337) 0.474 1.373 ( 0.276 0.002 2.104) 2.122 1.388 ( 1.582 -0.003 1.928) 2.494 1.769 ( -3.584 2.313 7.855) 8.939 1.871 ( 4.753 -2.989 11.829) 13.094 2.016 ( 3.001 0.615 -0.457) 3.097 2.305 ( -2.319 -0.708 -5.351) 5.874 2.458 ( -3.106 0.954 -4.564) 5.603 2.581 ( -1.429 0.328 -3.910) 4.176 2.693 ( 6.314 -0.534 -2.278) 6.734 2.988 ( -2.697 0.161 -8.710) 9.119 3.044 ( 1.880 -0.172 -9.076) 9.271 3.273 ( 4.788 0.213 9.703) 10.822 3.435 ( -7.350 -0.578 8.046) 10.913 3.611 ( -6.822 2.468 -4.625) 8.603 3.705 ( -2.179 -4.089 -2.996) 5.517 3.926 ( 5.000 4.008 4.869) 8.048 4.078 ( 3.013 -2.182 -0.234) 3.728 4.484 ( -10.819 1.119 3.207) 11.339 4.629 ( -0.284 -0.830 3.121) 3.242 5.030 ( 8.386 -0.113 2.768) 8.832 5.668 ( -4.589 -0.297 7.817) 9.070 5.898 ( -3.360 0.435 4.267) 5.449 5.990 ( 5.467 -0.090 3.030) 6.251 6.218 ( -0.986 -0.254 2.320) 2.534 6.243 ( 0.971 0.493 3.508) 3.673 6.521 ( -0.454 1.183 6.221) 6.348 6.672 ( -7.591 -1.773 -5.528) 9.556 6.891 ( -0.745 -0.608 -1.565) 1.837 6.991 ( 1.152 -0.742 -0.084) 1.373 7.110 ( 6.333 2.815 -4.296) 8.154 7.282 ( 9.422 -1.010 2.221) 9.733 7.760 ( -3.440 -0.186 -4.076) 5.337 7.932 ( 0.602 -0.830 -3.230) 3.389 7.961 ( 2.796 1.144 -1.267) 3.276 8.197 ( 3.078 0.396 -3.121) 4.401 8.415 ( -0.872 -1.189 -0.417) 1.532 8.546 ( -3.190 0.359 1.908) 3.734 8.884 ( -3.026 -0.421 -0.595) 3.113 8.928 ( -0.275 2.740 0.944) 2.911 8.983 ( -3.022 -2.664 -3.170) 5.126 9.093 ( 3.552 0.559 -2.288) 4.262 ======================= Grid point 124 (60/71) ======================= q-point: ( 0.25 -0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -0.597 0.061 0.381) 0.711 1.356 ( -3.120 1.140 -0.721) 3.399 1.437 ( 1.798 -0.533 0.272) 1.895 1.752 ( -8.170 -0.131 1.968) 8.404 1.839 ( -12.026 0.319 -4.435) 12.822 2.204 ( 5.491 -2.954 3.490) 7.146 2.244 ( 2.211 -2.218 -0.551) 3.180 2.381 ( 3.640 5.632 -0.837) 6.758 2.512 ( 2.429 -1.750 -2.755) 4.068 2.759 ( 3.985 1.369 -1.669) 4.532 2.808 ( -0.215 2.891 -5.418) 6.145 2.957 ( 0.002 -2.587 -3.145) 4.072 3.228 ( -7.727 -4.927 -3.974) 9.989 3.454 ( -9.802 3.865 3.455) 11.089 3.526 ( 1.827 0.087 0.687) 1.954 3.635 ( 3.205 -0.761 0.193) 3.299 4.049 ( -3.399 3.354 2.235) 5.272 4.118 ( 0.197 -4.055 -0.194) 4.064 4.361 ( -3.490 2.108 1.982) 4.534 4.666 ( -1.228 -0.964 2.035) 2.565 5.231 ( 6.221 -0.037 2.021) 6.541 5.672 ( -7.868 -0.259 4.746) 9.192 5.934 ( -2.817 -2.331 4.987) 6.183 6.188 ( 5.503 2.897 3.771) 7.273 6.258 ( 0.931 0.626 2.417) 2.664 6.319 ( -2.089 2.181 2.480) 3.908 6.452 ( -3.553 0.375 1.688) 3.952 6.578 ( -2.949 -3.482 -0.805) 4.634 6.880 ( 0.850 -3.097 -0.257) 3.222 7.014 ( 2.621 1.485 -2.034) 3.635 7.154 ( 1.565 4.272 0.115) 4.551 7.527 ( 8.829 -1.854 1.353) 9.123 7.637 ( -0.451 -0.410 -1.525) 1.642 7.832 ( 0.939 0.224 -6.574) 6.644 7.990 ( 4.957 1.452 -3.462) 6.219 8.189 ( -0.163 1.511 -1.847) 2.392 8.363 ( -1.290 -3.471 -0.521) 3.740 8.554 ( 0.060 -1.681 -0.175) 1.691 8.689 ( -7.988 1.507 -3.233) 8.748 8.893 ( -0.812 0.365 -0.028) 0.891 9.010 ( 2.151 -0.937 1.592) 2.836 9.174 ( 3.638 0.875 1.719) 4.118 ======================= Grid point 140 (61/71) ======================= q-point: ( 0.25 -0.75 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 0.000 -0.000 0.000) 0.000 1.470 ( 0.000 -0.000 0.000) 0.000 1.471 ( 0.000 -0.000 -0.000) 0.000 1.987 ( 0.000 -0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.207 ( 0.000 0.000 -0.000) 0.000 2.242 ( -0.000 0.000 0.000) 0.000 2.250 ( 0.000 -0.000 0.000) 0.000 2.504 ( 0.000 0.000 -0.000) 0.000 2.527 ( -0.000 -0.000 0.000) 0.000 2.770 ( 0.000 -0.000 0.000) 0.000 3.081 ( 0.000 -0.000 0.000) 0.000 3.296 ( -0.000 -0.000 0.000) 0.000 3.333 ( 0.000 -0.000 0.000) 0.000 3.570 ( 0.000 -0.000 0.000) 0.000 3.684 ( 0.000 0.000 -0.000) 0.000 3.997 ( 0.000 0.000 -0.000) 0.000 4.008 ( -0.000 -0.000 0.000) 0.000 4.101 ( 0.000 -0.000 0.000) 0.000 5.051 ( 0.000 -0.000 0.000) 0.000 5.149 ( 0.000 -0.000 0.000) 0.000 5.418 ( 0.000 -0.000 0.000) 0.000 5.654 ( 0.000 -0.000 0.000) 0.000 5.868 ( 0.000 -0.000 0.000) 0.000 6.205 ( 0.000 -0.000 0.000) 0.000 6.307 ( 0.000 -0.000 0.000) 0.000 6.399 ( 0.000 -0.000 0.000) 0.000 6.679 ( 0.000 -0.000 0.000) 0.000 6.815 ( 0.000 -0.000 0.000) 0.000 6.987 ( 0.000 -0.000 0.000) 0.000 7.633 ( -0.000 -0.000 -0.000) 0.000 7.659 ( 0.000 -0.000 0.000) 0.000 7.725 ( 0.000 -0.000 0.000) 0.000 7.815 ( 0.000 -0.000 0.000) 0.000 8.136 ( 0.000 -0.000 0.000) 0.000 8.480 ( 0.000 0.000 -0.000) 0.000 8.487 ( -0.000 -0.000 0.000) 0.000 8.526 ( 0.000 -0.000 0.000) 0.000 8.536 ( 0.000 0.000 0.000) 0.000 8.928 ( -0.000 0.000 0.000) 0.000 8.929 ( 0.000 -0.000 -0.000) 0.000 8.996 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 146 (62/71) ======================= q-point: ( 0.25 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -0.744 0.727 -0.000) 1.040 1.389 ( 2.411 1.992 0.000) 3.127 1.423 ( -0.747 -2.172 0.000) 2.296 1.791 ( 1.837 13.284 -0.000) 13.411 1.863 ( 6.843 9.435 -0.000) 11.656 2.111 ( -4.780 -3.849 -0.000) 6.137 2.246 ( -2.065 -5.830 0.000) 6.185 2.388 ( -1.507 -5.142 0.000) 5.358 2.533 ( 4.557 -0.467 0.000) 4.581 2.738 ( -1.920 -4.908 0.000) 5.271 2.820 ( -0.903 -2.726 0.000) 2.872 2.871 ( 0.543 0.403 0.000) 0.676 3.101 ( -1.404 10.907 -0.000) 10.997 3.463 ( -6.588 3.908 -0.000) 7.660 3.536 ( 1.984 2.794 -0.000) 3.427 3.717 ( 4.762 1.553 0.000) 5.009 3.918 ( -9.438 3.532 -0.000) 10.078 4.160 ( 0.207 1.489 -0.000) 1.504 4.263 ( -6.959 -0.762 -0.000) 7.001 4.838 ( 10.167 0.365 0.000) 10.173 5.253 ( -0.001 -5.531 0.000) 5.531 5.680 ( -4.428 9.233 -0.000) 10.240 5.937 ( 0.578 2.455 -0.000) 2.522 6.206 ( -5.094 -2.491 -0.000) 5.670 6.286 ( -0.991 0.780 -0.000) 1.261 6.439 ( -1.855 -0.932 -0.000) 2.076 6.472 ( 5.589 -3.895 0.000) 6.812 6.618 ( 6.914 5.516 0.000) 8.844 6.775 ( -5.305 1.122 -0.000) 5.422 6.995 ( 1.662 -3.995 0.000) 4.327 7.299 ( 4.755 -0.863 0.000) 4.833 7.539 ( 1.594 -6.738 0.000) 6.924 7.620 ( 0.066 -1.970 0.000) 1.971 7.760 ( 1.466 -1.099 0.000) 1.832 7.950 ( -1.004 -4.784 0.000) 4.888 8.238 ( 3.119 -4.648 0.000) 5.598 8.296 ( 0.332 6.498 -0.000) 6.506 8.502 ( -3.468 1.897 -0.000) 3.953 8.658 ( -0.027 7.802 -0.000) 7.802 8.851 ( -4.657 -0.376 -0.000) 4.672 9.057 ( 3.279 -1.989 0.000) 3.836 9.209 ( 0.246 -3.887 0.000) 3.895 ======================= Grid point 153 (63/71) ======================= q-point: ( 0.25 -0.25 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -0.930 0.740 -0.000) 1.188 1.353 ( -2.883 -1.528 -0.000) 3.263 1.447 ( 1.745 -0.156 0.000) 1.752 1.790 ( -12.480 -2.351 -0.000) 12.700 1.880 ( -7.997 -6.218 -0.000) 10.130 2.169 ( 5.182 5.732 -0.000) 7.727 2.236 ( 3.778 2.056 0.000) 4.301 2.338 ( 4.225 0.125 0.000) 4.227 2.568 ( 2.637 -5.024 0.000) 5.674 2.686 ( -2.305 0.592 -0.000) 2.380 2.698 ( 2.174 2.574 -0.000) 3.369 2.968 ( 3.041 0.348 0.000) 3.061 3.251 ( -8.184 -1.631 -0.000) 8.345 3.356 ( -2.987 7.659 -0.000) 8.221 3.546 ( -0.977 -1.466 0.000) 1.762 3.704 ( -3.806 -3.587 -0.000) 5.230 3.961 ( 2.179 7.065 -0.000) 7.394 4.099 ( -9.354 7.563 -0.000) 12.029 4.284 ( 3.418 0.825 0.000) 3.517 4.845 ( -0.748 -9.732 0.000) 9.760 5.245 ( 5.434 0.020 0.000) 5.434 5.684 ( -8.823 4.286 -0.000) 9.809 6.056 ( -1.225 0.094 -0.000) 1.229 6.116 ( 4.061 3.853 0.000) 5.598 6.258 ( -1.422 0.519 -0.000) 1.513 6.354 ( -3.282 -0.873 -0.000) 3.396 6.456 ( -0.081 -2.926 0.000) 2.927 6.691 ( -1.909 -3.812 0.000) 4.263 6.863 ( 3.105 6.023 -0.000) 6.776 6.959 ( 2.269 -3.241 0.000) 3.956 7.199 ( -1.812 -5.448 0.000) 5.741 7.577 ( 5.568 -2.390 0.000) 6.060 7.630 ( 3.722 -0.221 0.000) 3.729 7.769 ( -0.793 0.306 -0.000) 0.850 7.917 ( 4.609 0.065 0.000) 4.610 8.165 ( -1.434 -1.672 0.000) 2.203 8.428 ( -0.252 -2.197 0.000) 2.212 8.524 ( 5.848 4.303 0.000) 7.261 8.636 ( -10.414 -1.101 -0.000) 10.472 8.842 ( -0.690 4.927 -0.000) 4.975 9.086 ( 1.540 -3.157 0.000) 3.512 9.175 ( 3.412 0.002 0.000) 3.412 ======================= Grid point 158 (64/71) ======================= q-point: ( 0.25 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -0.510 0.466 0.520) 0.865 1.390 ( -0.933 -0.694 0.112) 1.169 1.411 ( 1.488 -0.036 -0.004) 1.489 1.892 ( -0.559 -1.155 3.506) 3.733 1.997 ( -2.452 1.657 1.013) 3.129 2.101 ( 3.795 2.337 2.964) 5.352 2.191 ( -0.953 0.308 -3.453) 3.596 2.345 ( -2.435 -0.579 -1.863) 3.120 2.525 ( 0.918 -0.111 -2.225) 2.409 2.661 ( 2.379 -3.102 -1.888) 4.341 2.833 ( -2.677 -2.166 -7.270) 8.044 2.906 ( 4.320 -0.030 -4.067) 5.933 3.363 ( -1.929 10.032 -0.899) 10.256 3.453 ( -0.327 -2.629 1.983) 3.309 3.527 ( -6.120 -0.712 -0.655) 6.196 3.766 ( 3.287 2.971 4.159) 6.077 3.929 ( -5.939 0.174 -0.618) 5.974 4.153 ( 5.527 -2.732 2.067) 6.503 4.361 ( -12.457 10.939 1.471) 16.643 4.791 ( 4.410 -3.609 2.554) 6.245 5.121 ( 4.233 -4.410 1.829) 6.381 5.771 ( -4.485 4.974 5.825) 8.876 5.966 ( 1.280 2.545 2.984) 4.125 6.071 ( 0.133 -4.495 3.109) 5.467 6.281 ( -1.400 -0.457 1.956) 2.448 6.318 ( 0.068 0.280 5.032) 5.040 6.502 ( -3.658 1.777 -0.831) 4.150 6.675 ( 2.923 2.012 2.302) 4.230 6.826 ( -1.537 2.635 -1.533) 3.414 6.959 ( 1.561 -2.733 -2.847) 4.244 7.192 ( 1.316 -6.236 2.482) 6.840 7.393 ( 8.146 -5.032 1.940) 9.769 7.648 ( -0.931 1.330 -4.028) 4.343 7.839 ( 0.401 0.665 -5.600) 5.653 7.911 ( 0.795 -3.065 -3.940) 5.055 8.175 ( 2.667 -3.606 -2.645) 5.207 8.407 ( 1.184 2.674 0.004) 2.924 8.525 ( -4.089 2.914 0.569) 5.053 8.818 ( -3.607 1.810 -3.159) 5.125 8.887 ( -3.125 3.640 -0.244) 4.803 9.014 ( 3.127 -0.398 1.692) 3.578 9.101 ( 2.055 -4.126 0.718) 4.665 ======================= Grid point 159 (65/71) ======================= q-point: ( 0.33 -0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( -0.745 0.135 -0.000) 0.757 1.348 ( -3.733 1.134 -0.000) 3.902 1.439 ( 1.914 -0.657 0.000) 2.024 1.759 ( -13.181 0.348 -0.000) 13.186 1.802 ( -10.190 -1.047 -0.000) 10.243 2.182 ( 2.168 -2.155 0.000) 3.057 2.280 ( 5.944 -0.358 0.000) 5.955 2.391 ( 3.826 3.808 0.000) 5.398 2.476 ( 1.997 -2.260 0.000) 3.016 2.744 ( 4.913 2.217 0.000) 5.390 2.746 ( 0.336 3.750 -0.000) 3.765 2.930 ( 0.992 -3.464 0.000) 3.603 3.181 ( -8.776 -4.764 -0.000) 9.986 3.491 ( -5.773 3.741 -0.000) 6.879 3.529 ( -4.602 0.339 -0.000) 4.615 3.644 ( 4.828 -0.777 0.000) 4.890 4.070 ( -4.641 2.735 -0.000) 5.387 4.113 ( 0.864 -4.432 0.000) 4.515 4.381 ( -3.773 2.410 -0.000) 4.477 4.689 ( -1.474 -0.978 -0.000) 1.769 5.252 ( 6.235 0.336 0.000) 6.244 5.723 ( -8.786 -0.092 -0.000) 8.787 5.982 ( -1.548 -4.576 0.000) 4.831 6.225 ( 7.381 4.396 0.000) 8.591 6.292 ( -0.996 0.932 -0.000) 1.364 6.354 ( -1.743 1.771 -0.000) 2.485 6.474 ( -4.250 3.901 -0.000) 5.769 6.573 ( -2.630 -5.932 0.000) 6.489 6.877 ( 0.682 -4.462 0.000) 4.514 6.973 ( 3.730 2.204 0.000) 4.332 7.169 ( -0.619 4.325 -0.000) 4.369 7.536 ( 7.079 -1.053 0.000) 7.156 7.634 ( 2.904 -0.181 0.000) 2.910 7.752 ( 0.110 -1.093 0.000) 1.098 7.944 ( 5.616 1.673 0.000) 5.860 8.168 ( 0.269 1.943 -0.000) 1.962 8.360 ( -1.218 -4.181 0.000) 4.355 8.550 ( -3.794 -1.205 -0.000) 3.981 8.653 ( -5.491 1.413 -0.000) 5.670 8.892 ( -0.560 0.288 -0.000) 0.630 9.029 ( 2.251 -1.200 0.000) 2.551 9.194 ( 4.339 1.180 0.000) 4.497 ======================= Grid point 163 (66/71) ======================= q-point: ( 0.33 0.33 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -0.000 -0.000 0.259) 0.259 1.369 ( -0.000 -0.000 2.910) 2.910 1.369 ( -0.000 -0.000 2.910) 2.910 1.821 ( -0.000 -0.000 11.881) 11.881 1.821 ( -0.000 -0.000 11.881) 11.881 1.953 ( 0.000 0.000 -3.109) 3.109 2.349 ( 0.000 0.000 -5.366) 5.366 2.507 ( 0.000 0.000 -1.801) 1.801 2.602 ( 0.000 0.000 -3.945) 3.945 2.602 ( 0.000 0.000 -3.945) 3.945 3.018 ( 0.000 0.000 -10.515) 10.515 3.018 ( 0.000 0.000 -10.515) 10.515 3.216 ( -0.000 -0.000 9.935) 9.935 3.536 ( -0.000 -0.000 12.165) 12.165 3.717 ( 0.000 0.000 -6.019) 6.019 3.717 ( 0.000 0.000 -6.019) 6.019 3.831 ( -0.000 -0.000 7.089) 7.089 4.050 ( -0.000 -0.000 0.300) 0.300 4.632 ( -0.000 -0.000 3.561) 3.561 4.632 ( -0.000 -0.000 3.561) 3.561 4.909 ( -0.000 -0.000 2.993) 2.993 5.720 ( -0.000 -0.000 8.891) 8.891 5.930 ( -0.000 -0.000 2.611) 2.611 5.930 ( -0.000 -0.000 2.611) 2.611 6.233 ( -0.000 -0.000 2.721) 2.721 6.233 ( -0.000 -0.000 2.721) 2.721 6.514 ( -0.000 -0.000 9.703) 9.703 6.834 ( 0.000 0.000 -10.810) 10.810 6.907 ( 0.000 0.000 -2.163) 2.163 6.907 ( 0.000 0.000 -2.163) 2.163 7.025 ( -0.000 -0.000 1.020) 1.020 7.185 ( -0.000 -0.000 2.756) 2.756 7.800 ( 0.000 0.000 -4.203) 4.203 7.933 ( 0.000 0.000 -1.935) 1.935 7.933 ( 0.000 0.000 -1.935) 1.935 8.149 ( 0.000 0.000 -4.233) 4.233 8.423 ( -0.000 -0.000 0.520) 0.520 8.595 ( -0.000 -0.000 1.993) 1.993 8.921 ( -0.000 -0.000 1.107) 1.107 8.921 ( -0.000 -0.000 1.107) 1.107 9.024 ( 0.000 0.000 -3.590) 3.590 9.044 ( 0.000 0.000 -5.030) 5.030 ======================= Grid point 164 (67/71) ======================= q-point: ( 0.33 0.50 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -0.374 0.013 0.560) 0.674 1.388 ( -0.683 0.477 0.049) 0.835 1.406 ( 1.148 -0.441 0.231) 1.251 1.871 ( -3.720 0.510 2.575) 4.553 2.017 ( -3.969 0.944 1.268) 4.272 2.079 ( 4.914 -2.495 6.307) 8.376 2.221 ( 0.120 0.226 -2.646) 2.659 2.376 ( -3.736 1.009 -2.664) 4.698 2.501 ( -0.654 -0.484 -3.780) 3.867 2.639 ( 7.031 0.235 -2.510) 7.470 2.826 ( -1.037 1.850 -6.473) 6.811 2.890 ( 4.299 -1.677 -5.571) 7.234 3.379 ( 1.144 -0.861 1.720) 2.238 3.485 ( -7.489 -3.315 -0.648) 8.216 3.583 ( -3.238 7.316 -0.472) 8.014 3.716 ( -5.659 -4.465 4.082) 8.283 4.007 ( 4.244 4.288 0.566) 6.060 4.084 ( 3.057 -3.391 2.128) 5.037 4.542 ( -11.433 1.188 2.251) 11.713 4.688 ( -0.846 -1.003 2.448) 2.777 5.079 ( 8.385 0.097 1.934) 8.606 5.816 ( -6.315 -0.248 6.125) 8.801 5.976 ( -0.853 -2.070 3.023) 3.762 6.042 ( 6.440 2.410 2.015) 7.165 6.283 ( -1.645 0.874 3.782) 4.216 6.321 ( 1.313 -0.716 3.463) 3.772 6.565 ( -6.754 3.098 -1.071) 7.507 6.632 ( -2.498 -3.870 1.494) 4.843 6.869 ( 0.110 -1.225 -0.524) 1.337 6.943 ( 4.375 1.134 -3.450) 5.686 7.120 ( 1.963 1.706 3.452) 4.322 7.332 ( 8.906 -1.005 2.244) 9.239 7.664 ( -1.967 -0.064 -4.709) 5.104 7.836 ( -1.300 -0.939 -5.181) 5.423 7.899 ( 3.744 1.313 -4.196) 5.775 8.135 ( 4.108 0.103 -2.570) 4.847 8.412 ( -1.865 -0.941 0.036) 2.090 8.576 ( -3.667 0.238 1.066) 3.826 8.845 ( -4.994 0.960 -3.225) 6.022 8.929 ( -2.927 0.189 -0.484) 2.973 8.972 ( 1.437 -1.803 1.499) 2.750 9.077 ( 5.598 0.859 0.356) 5.675 ======================= Grid point 192 (68/71) ======================= q-point: ( 0.33 -0.33 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( -0.594 0.502 -0.000) 0.777 1.390 ( -1.193 -0.802 -0.000) 1.437 1.410 ( 1.670 0.215 0.000) 1.684 1.937 ( 1.751 -2.767 0.000) 3.274 1.988 ( -5.008 5.142 -0.000) 7.178 2.113 ( -0.404 4.194 -0.000) 4.213 2.173 ( 0.396 -0.232 0.000) 0.459 2.320 ( -1.722 -0.795 -0.000) 1.897 2.520 ( 2.891 -1.859 0.000) 3.437 2.634 ( 2.486 -3.777 0.000) 4.522 2.757 ( -3.464 -2.305 -0.000) 4.161 2.865 ( 5.628 -0.746 0.000) 5.677 3.348 ( -2.584 10.837 -0.000) 11.141 3.465 ( -2.670 -1.540 -0.000) 3.082 3.528 ( -3.021 -1.972 -0.000) 3.607 3.837 ( 3.772 5.803 -0.000) 6.922 3.895 ( -7.068 -1.940 -0.000) 7.329 4.175 ( 4.893 -2.459 0.000) 5.476 4.377 ( -13.240 11.445 -0.000) 17.501 4.817 ( 4.443 -3.432 0.000) 5.614 5.140 ( 4.020 -4.591 0.000) 6.102 5.833 ( -5.544 5.425 -0.000) 7.756 5.993 ( 3.396 3.011 0.000) 4.539 6.107 ( 0.177 -5.988 0.000) 5.990 6.298 ( -2.268 0.970 -0.000) 2.467 6.397 ( 1.672 -2.424 0.000) 2.945 6.481 ( -4.946 3.469 -0.000) 6.042 6.700 ( 2.443 0.524 0.000) 2.499 6.815 ( -0.508 3.731 -0.000) 3.766 6.922 ( 1.252 -2.823 0.000) 3.088 7.229 ( 0.368 -5.670 0.000) 5.682 7.411 ( 7.838 -4.574 0.000) 9.075 7.605 ( -0.286 0.064 -0.000) 0.293 7.774 ( 0.936 2.051 -0.000) 2.254 7.861 ( 0.471 -3.788 0.000) 3.817 8.147 ( 2.647 -3.692 0.000) 4.542 8.408 ( 1.381 2.725 -0.000) 3.055 8.529 ( -4.755 3.250 -0.000) 5.760 8.781 ( -3.387 2.115 -0.000) 3.993 8.884 ( -3.289 3.601 -0.000) 4.877 9.034 ( 3.790 -0.572 0.000) 3.833 9.112 ( 2.098 -4.844 0.000) 5.279 ======================= Grid point 199 (69/71) ======================= q-point: ( 0.42 -0.42 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -0.436 0.027 -0.000) 0.437 1.388 ( -0.878 0.528 -0.000) 1.024 1.407 ( 1.143 -0.510 0.000) 1.251 1.895 ( -1.439 0.162 -0.000) 1.448 2.019 ( -8.796 0.180 -0.000) 8.798 2.145 ( 2.358 -1.475 0.000) 2.782 2.190 ( 1.079 0.140 0.000) 1.088 2.361 ( -1.884 0.991 -0.000) 2.129 2.461 ( -0.080 -0.433 0.000) 0.440 2.611 ( 7.311 0.306 0.000) 7.317 2.759 ( -0.760 2.572 -0.000) 2.682 2.834 ( 5.507 -2.302 0.000) 5.969 3.386 ( -3.276 -1.465 -0.000) 3.589 3.480 ( -4.041 -2.105 -0.000) 4.556 3.574 ( -1.502 5.118 -0.000) 5.334 3.776 ( -9.336 -2.812 -0.000) 9.751 3.991 ( 6.585 2.413 0.000) 7.013 4.117 ( 1.860 -1.639 0.000) 2.480 4.565 ( -11.680 1.255 -0.000) 11.748 4.714 ( -0.951 -1.139 0.000) 1.484 5.100 ( 8.459 0.233 0.000) 8.462 5.880 ( -6.760 0.073 -0.000) 6.761 6.006 ( -0.168 -3.801 0.000) 3.805 6.065 ( 6.619 3.607 0.000) 7.538 6.329 ( -1.503 0.978 -0.000) 1.793 6.358 ( 0.918 -0.542 0.000) 1.066 6.556 ( -3.185 1.488 -0.000) 3.516 6.651 ( -5.095 -1.721 -0.000) 5.378 6.866 ( 0.555 -3.138 0.000) 3.187 6.903 ( 2.933 2.352 0.000) 3.759 7.163 ( 1.290 1.863 -0.000) 2.266 7.357 ( 8.648 -1.058 0.000) 8.713 7.611 ( -0.289 0.184 -0.000) 0.343 7.776 ( -2.067 -1.727 -0.000) 2.693 7.847 ( 3.861 1.775 0.000) 4.249 8.108 ( 4.209 0.144 0.000) 4.212 8.413 ( -2.009 -0.973 -0.000) 2.232 8.587 ( -3.965 0.308 -0.000) 3.977 8.806 ( -4.772 0.698 -0.000) 4.823 8.924 ( -2.972 -0.089 -0.000) 2.974 8.991 ( 1.430 -1.452 0.000) 2.038 9.085 ( 6.148 0.999 0.000) 6.228 ======================= Grid point 204 (70/71) ======================= q-point: ( 0.42 0.42 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.000 -0.000 0.605) 0.605 1.394 ( -0.000 -0.000 0.293) 0.293 1.394 ( -0.000 -0.000 0.293) 0.293 1.907 ( 0.000 0.000 -1.499) 1.499 2.028 ( -0.000 -0.000 7.887) 7.887 2.028 ( -0.000 -0.000 7.887) 7.887 2.244 ( 0.000 0.000 -4.140) 4.140 2.475 ( 0.000 0.000 -1.343) 1.343 2.511 ( 0.000 0.000 -4.379) 4.379 2.511 ( 0.000 0.000 -4.379) 4.379 2.838 ( 0.000 0.000 -6.769) 6.769 2.838 ( 0.000 0.000 -6.769) 6.769 3.336 ( -0.000 -0.000 2.964) 2.964 3.629 ( 0.000 0.000 -2.820) 2.820 3.629 ( 0.000 0.000 -2.820) 2.820 3.735 ( -0.000 -0.000 8.364) 8.364 3.951 ( -0.000 -0.000 1.496) 1.496 4.054 ( -0.000 -0.000 1.875) 1.875 4.697 ( -0.000 -0.000 2.591) 2.591 4.697 ( -0.000 -0.000 2.591) 2.591 4.958 ( -0.000 -0.000 1.777) 1.777 5.897 ( -0.000 -0.000 7.882) 7.882 5.971 ( -0.000 -0.000 1.354) 1.354 5.971 ( -0.000 -0.000 1.354) 1.354 6.302 ( -0.000 -0.000 3.634) 3.634 6.302 ( -0.000 -0.000 3.634) 3.634 6.636 ( 0.000 0.000 -1.962) 1.962 6.687 ( -0.000 -0.000 0.814) 0.814 6.876 ( 0.000 0.000 -0.930) 0.930 6.876 ( 0.000 0.000 -0.930) 0.930 7.081 ( -0.000 -0.000 3.737) 3.737 7.239 ( -0.000 -0.000 2.345) 2.345 7.691 ( 0.000 0.000 -5.860) 5.860 7.858 ( 0.000 0.000 -4.471) 4.471 7.858 ( 0.000 0.000 -4.471) 4.471 8.081 ( 0.000 0.000 -2.554) 2.554 8.429 ( -0.000 -0.000 0.196) 0.196 8.632 ( -0.000 -0.000 1.537) 1.537 8.908 ( 0.000 0.000 -5.315) 5.315 8.955 ( -0.000 -0.000 1.817) 1.817 8.955 ( -0.000 -0.000 1.817) 1.817 9.003 ( 0.000 0.000 -1.135) 1.135 ======================= Grid point 240 (71/71) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( -0.000 -0.000 0.000) 0.000 1.396 ( -0.000 -0.000 0.000) 0.000 1.396 ( -0.000 -0.000 0.000) 0.000 1.892 ( -0.000 -0.000 0.000) 0.000 2.108 ( -0.000 -0.000 0.000) 0.000 2.108 ( -0.000 -0.000 0.000) 0.000 2.201 ( -0.000 -0.000 0.000) 0.000 2.461 ( -0.000 -0.000 0.000) 0.000 2.464 ( -0.000 -0.000 0.000) 0.000 2.464 ( -0.000 -0.000 0.000) 0.000 2.768 ( -0.000 -0.000 0.000) 0.000 2.768 ( -0.000 -0.000 0.000) 0.000 3.362 ( -0.000 -0.000 0.000) 0.000 3.602 ( -0.000 -0.000 0.000) 0.000 3.602 ( -0.000 -0.000 0.000) 0.000 3.863 ( -0.000 -0.000 0.000) 0.000 3.903 ( 0.000 0.000 -0.000) 0.000 4.092 ( -0.000 -0.000 0.000) 0.000 4.724 ( -0.000 -0.000 0.000) 0.000 4.724 ( -0.000 -0.000 0.000) 0.000 4.976 ( -0.000 -0.000 0.000) 0.000 5.984 ( -0.000 -0.000 0.000) 0.000 5.984 ( -0.000 -0.000 0.000) 0.000 5.985 ( -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 6.589 ( -0.000 -0.000 0.000) 0.000 6.720 ( -0.000 -0.000 0.000) 0.000 6.868 ( -0.000 -0.000 0.000) 0.000 6.868 ( -0.000 -0.000 0.000) 0.000 7.127 ( -0.000 -0.000 0.000) 0.000 7.267 ( -0.000 -0.000 0.000) 0.000 7.621 ( -0.000 -0.000 0.000) 0.000 7.805 ( -0.000 -0.000 0.000) 0.000 7.805 ( -0.000 -0.000 0.000) 0.000 8.054 ( -0.000 -0.000 0.000) 0.000 8.431 ( -0.000 -0.000 0.000) 0.000 8.649 ( -0.000 -0.000 0.000) 0.000 8.851 ( -0.000 -0.000 0.000) 0.000 8.976 ( -0.000 -0.000 0.000) 0.000 8.976 ( -0.000 -0.000 0.000) 0.000 8.991 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/18144 10.0 60.423 60.423 84.563 -0.000 -0.000 -0.000 3/18144 20.0 17.757 17.757 18.953 -0.000 -0.000 -0.000 3/18144 30.0 9.109 9.109 9.405 -0.000 -0.000 -0.000 3/18144 40.0 5.841 5.841 6.052 -0.000 -0.000 -0.000 3/18144 50.0 4.229 4.229 4.393 -0.000 -0.000 -0.000 3/18144 60.0 3.294 3.294 3.416 -0.000 -0.000 -0.000 3/18144 70.0 2.692 2.692 2.782 -0.000 -0.000 -0.000 3/18144 80.0 2.277 2.277 2.342 -0.000 -0.000 -0.000 3/18144 90.0 1.975 1.975 2.021 -0.000 -0.000 -0.000 3/18144 100.0 1.746 1.746 1.778 -0.000 -0.000 -0.000 3/18144 110.0 1.566 1.566 1.589 -0.000 0.000 -0.000 3/18144 120.0 1.421 1.421 1.436 -0.000 0.000 -0.000 3/18144 130.0 1.302 1.302 1.311 -0.000 0.000 -0.000 3/18144 140.0 1.202 1.202 1.207 -0.000 0.000 -0.000 3/18144 150.0 1.116 1.116 1.119 -0.000 0.000 -0.000 3/18144 160.0 1.043 1.043 1.043 -0.000 0.000 -0.000 3/18144 170.0 0.979 0.979 0.977 -0.000 0.000 -0.000 3/18144 180.0 0.922 0.922 0.919 -0.000 0.000 -0.000 3/18144 190.0 0.872 0.872 0.868 -0.000 0.000 -0.000 3/18144 200.0 0.827 0.827 0.822 -0.000 0.000 -0.000 3/18144 210.0 0.787 0.787 0.781 -0.000 0.000 -0.000 3/18144 220.0 0.750 0.750 0.744 -0.000 0.000 -0.000 3/18144 230.0 0.717 0.717 0.711 -0.000 0.000 -0.000 3/18144 240.0 0.687 0.687 0.680 -0.000 0.000 -0.000 3/18144 250.0 0.659 0.659 0.652 -0.000 0.000 -0.000 3/18144 260.0 0.633 0.633 0.626 -0.000 0.000 -0.000 3/18144 270.0 0.610 0.610 0.602 -0.000 0.000 -0.000 3/18144 280.0 0.588 0.588 0.580 -0.000 0.000 -0.000 3/18144 290.0 0.567 0.567 0.560 -0.000 0.000 -0.000 3/18144 300.0 0.548 0.548 0.541 -0.000 0.000 -0.000 3/18144 310.0 0.530 0.530 0.523 -0.000 0.000 -0.000 3/18144 320.0 0.514 0.514 0.506 -0.000 0.000 -0.000 3/18144 330.0 0.498 0.498 0.491 -0.000 0.000 -0.000 3/18144 340.0 0.483 0.483 0.476 -0.000 0.000 -0.000 3/18144 350.0 0.469 0.469 0.462 -0.000 0.000 -0.000 3/18144 360.0 0.456 0.456 0.449 -0.000 0.000 -0.000 3/18144 370.0 0.444 0.444 0.437 -0.000 0.000 -0.000 3/18144 380.0 0.432 0.432 0.426 -0.000 0.000 -0.000 3/18144 390.0 0.421 0.421 0.415 -0.000 0.000 -0.000 3/18144 400.0 0.411 0.411 0.404 -0.000 0.000 -0.000 3/18144 410.0 0.401 0.401 0.394 -0.000 0.000 -0.000 3/18144 420.0 0.391 0.391 0.385 -0.000 0.000 -0.000 3/18144 430.0 0.382 0.382 0.376 -0.000 0.000 -0.000 3/18144 440.0 0.373 0.373 0.367 -0.000 0.000 -0.000 3/18144 450.0 0.365 0.365 0.359 -0.000 0.000 -0.000 3/18144 460.0 0.357 0.357 0.351 -0.000 0.000 -0.000 3/18144 470.0 0.349 0.349 0.343 -0.000 0.000 -0.000 3/18144 480.0 0.342 0.342 0.336 -0.000 0.000 -0.000 3/18144 490.0 0.335 0.335 0.329 -0.000 0.000 -0.000 3/18144 500.0 0.328 0.328 0.323 -0.000 0.000 -0.000 3/18144 510.0 0.322 0.322 0.316 -0.000 0.000 -0.000 3/18144 520.0 0.316 0.316 0.310 -0.000 0.000 -0.000 3/18144 530.0 0.310 0.310 0.304 -0.000 0.000 -0.000 3/18144 540.0 0.304 0.304 0.299 -0.000 0.000 -0.000 3/18144 550.0 0.298 0.298 0.293 -0.000 0.000 -0.000 3/18144 560.0 0.293 0.293 0.288 -0.000 0.000 -0.000 3/18144 570.0 0.288 0.288 0.283 -0.000 0.000 -0.000 3/18144 580.0 0.283 0.283 0.278 -0.000 0.000 -0.000 3/18144 590.0 0.278 0.278 0.273 -0.000 0.000 -0.000 3/18144 600.0 0.274 0.274 0.269 -0.000 0.000 -0.000 3/18144 610.0 0.269 0.269 0.264 -0.000 0.000 -0.000 3/18144 620.0 0.265 0.265 0.260 -0.000 0.000 -0.000 3/18144 630.0 0.261 0.261 0.256 -0.000 0.000 -0.000 3/18144 640.0 0.257 0.257 0.252 -0.000 0.000 -0.000 3/18144 650.0 0.253 0.253 0.248 -0.000 0.000 -0.000 3/18144 660.0 0.249 0.249 0.244 -0.000 0.000 -0.000 3/18144 670.0 0.245 0.245 0.241 -0.000 0.000 -0.000 3/18144 680.0 0.241 0.241 0.237 -0.000 0.000 -0.000 3/18144 690.0 0.238 0.238 0.234 -0.000 0.000 -0.000 3/18144 700.0 0.235 0.235 0.230 -0.000 0.000 -0.000 3/18144 710.0 0.231 0.231 0.227 -0.000 0.000 -0.000 3/18144 720.0 0.228 0.228 0.224 -0.000 0.000 -0.000 3/18144 730.0 0.225 0.225 0.221 -0.000 0.000 -0.000 3/18144 740.0 0.222 0.222 0.218 -0.000 0.000 -0.000 3/18144 750.0 0.219 0.219 0.215 -0.000 0.000 -0.000 3/18144 760.0 0.216 0.216 0.212 -0.000 0.000 -0.000 3/18144 770.0 0.213 0.213 0.209 -0.000 0.000 -0.000 3/18144 780.0 0.211 0.211 0.207 -0.000 0.000 -0.000 3/18144 790.0 0.208 0.208 0.204 -0.000 0.000 -0.000 3/18144 800.0 0.205 0.205 0.201 -0.000 0.000 -0.000 3/18144 810.0 0.203 0.203 0.199 -0.000 0.000 -0.000 3/18144 820.0 0.200 0.200 0.197 -0.000 0.000 -0.000 3/18144 830.0 0.198 0.198 0.194 -0.000 0.000 -0.000 3/18144 840.0 0.196 0.196 0.192 -0.000 0.000 -0.000 3/18144 850.0 0.193 0.193 0.190 -0.000 0.000 -0.000 3/18144 860.0 0.191 0.191 0.187 -0.000 0.000 -0.000 3/18144 870.0 0.189 0.189 0.185 -0.000 0.000 -0.000 3/18144 880.0 0.187 0.187 0.183 -0.000 0.000 -0.000 3/18144 890.0 0.185 0.185 0.181 -0.000 0.000 -0.000 3/18144 900.0 0.182 0.182 0.179 -0.000 0.000 -0.000 3/18144 910.0 0.180 0.180 0.177 -0.000 0.000 -0.000 3/18144 920.0 0.179 0.179 0.175 -0.000 0.000 -0.000 3/18144 930.0 0.177 0.177 0.173 -0.000 0.000 -0.000 3/18144 940.0 0.175 0.175 0.171 -0.000 0.000 -0.000 3/18144 950.0 0.173 0.173 0.170 -0.000 0.000 -0.000 3/18144 960.0 0.171 0.171 0.168 -0.000 0.000 -0.000 3/18144 970.0 0.169 0.169 0.166 -0.000 0.000 -0.000 3/18144 980.0 0.168 0.168 0.164 -0.000 0.000 -0.000 3/18144 990.0 0.166 0.166 0.163 -0.000 0.000 -0.000 3/18144 1000.0 0.164 0.164 0.161 -0.000 0.000 -0.000 3/18144 Thermal conductivity related properties were written into "kappa-m6612.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:32:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|