----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:55:33]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R32 (155) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.083905679240012 1.780493774064633 4.951770033333328 b -3.083905679240006 1.780493774064633 4.951770033333328 c 0.000000000000003 -3.560987548129271 4.951770033333328 Atomic positions (fractional): *1 Lu 0.17274509301537 0.17274509301537 0.17274509301537 174.967 2 Lu 0.82725490698463 0.82725490698463 0.82725490698463 174.967 *3 C 0.28455972921717 0.00000000000000 0.71544027078283 12.011 4 C 0.00000000000000 0.71544027078283 0.28455972921717 12.011 5 C 0.71544027078283 0.28455972921717 0.00000000000000 12.011 *6 N 0.15895124165296 0.01733129666495 0.59684915454881 14.007 7 N 0.84104875834704 0.40315084545119 0.98266870333505 14.007 8 N 0.40315084545119 0.98266870333506 0.84104875834704 14.007 9 N 0.01733129666495 0.59684915454881 0.15895124165296 14.007 10 N 0.98266870333505 0.84104875834704 0.40315084545119 14.007 11 N 0.59684915454881 0.15895124165296 0.01733129666495 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.167811358480018 0.000000000000000 0.000000000000000 b -3.083905679240009 5.341481322193904 0.000000000000000 c 0.000000000000000 0.000000000000000 14.855310100000001 Atomic positions (fractional): *1 Lu 0.33333333333333 0.66666666666667 0.83941175968204 174.967 > 1 2 Lu 0.33333333333333 0.66666666666667 0.49392157365130 174.967 > 2 3 Lu 0.00000000000000 0.00000000000000 0.17274509301537 174.967 > 1 4 Lu 0.00000000000000 0.00000000000000 0.82725490698463 174.967 > 2 5 Lu 0.66666666666667 0.33333333333333 0.50607842634870 174.967 > 1 6 Lu 0.66666666666667 0.33333333333333 0.16058824031796 174.967 > 2 *7 C 0.28455972921717 0.28455972921717 0.00000000000000 12.011 > 3 8 C 0.66666666666667 0.04877360411616 0.33333333333333 12.011 > 4 9 C 0.71544027078283 0.00000000000000 0.00000000000000 12.011 > 5 10 C 0.95122639588383 0.61789306255050 0.33333333333333 12.011 > 3 11 C 0.33333333333333 0.38210693744950 0.66666666666667 12.011 > 4 12 C 0.38210693744950 0.33333333333333 0.33333333333333 12.011 > 5 13 C 0.61789306255050 0.95122639588383 0.66666666666667 12.011 > 3 14 C 0.00000000000000 0.71544027078283 0.00000000000000 12.011 > 4 15 C 0.04877360411616 0.66666666666667 0.66666666666667 12.011 > 5 *16 N 0.23457401069739 0.32752807640676 0.92437723095557 14.007 > 6 17 N 0.43209265596928 0.42628739904271 0.40895610237776 14.007 > 7 18 N 0.99419474307343 0.56790734403072 0.40895610237776 14.007 > 8 19 N 0.09295406570937 0.76542598930261 0.92437723095557 14.007 > 9 20 N 0.57371260095729 0.00580525692657 0.40895610237776 14.007 > 10 21 N 0.67247192359324 0.90704593429063 0.92437723095557 14.007 > 11 22 N 0.90124067736405 0.66086140974009 0.25771056428890 14.007 > 6 23 N 0.09875932263595 0.75962073237604 0.74228943571110 14.007 > 7 24 N 0.66086140974009 0.90124067736405 0.74228943571110 14.007 > 8 25 N 0.75962073237604 0.09875932263595 0.25771056428890 14.007 > 9 26 N 0.24037926762396 0.33913859025991 0.74228943571110 14.007 > 10 27 N 0.33913859025991 0.24037926762396 0.25771056428890 14.007 > 11 28 N 0.56790734403072 0.99419474307343 0.59104389762224 14.007 > 6 29 N 0.76542598930261 0.09295406570937 0.07562276904443 14.007 > 7 30 N 0.32752807640676 0.23457401069739 0.07562276904443 14.007 > 8 31 N 0.42628739904271 0.43209265596928 0.59104389762224 14.007 > 9 32 N 0.90704593429063 0.67247192359324 0.07562276904443 14.007 > 10 33 N 0.00580525692657 0.57371260095729 0.59104389762224 14.007 > 11 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.335622716960035 0.000000000000000 0.000000000000000 b -6.167811358480018 10.682962644387809 0.000000000000000 c 0.000000000000000 0.000000000000000 14.855310100000001 Atomic positions (fractional): *1 Lu 0.16666666666667 0.33333333333333 0.83941175968204 174.967 > 1 2 Lu 0.66666666666667 0.33333333333333 0.83941175968204 174.967 > 1 3 Lu 0.16666666666667 0.83333333333333 0.83941175968204 174.967 > 1 4 Lu 0.66666666666667 0.83333333333333 0.83941175968204 174.967 > 1 5 Lu 0.16666666666667 0.33333333333333 0.49392157365130 174.967 > 2 6 Lu 0.66666666666667 0.33333333333333 0.49392157365130 174.967 > 2 7 Lu 0.16666666666667 0.83333333333333 0.49392157365130 174.967 > 2 8 Lu 0.66666666666667 0.83333333333333 0.49392157365130 174.967 > 2 9 Lu 0.00000000000000 0.00000000000000 0.17274509301537 174.967 > 1 10 Lu 0.50000000000000 0.00000000000000 0.17274509301537 174.967 > 1 11 Lu 0.00000000000000 0.50000000000000 0.17274509301537 174.967 > 1 12 Lu 0.50000000000000 0.50000000000000 0.17274509301537 174.967 > 1 13 Lu 0.00000000000000 0.00000000000000 0.82725490698463 174.967 > 2 14 Lu 0.50000000000000 0.00000000000000 0.82725490698463 174.967 > 2 15 Lu 0.00000000000000 0.50000000000000 0.82725490698463 174.967 > 2 16 Lu 0.50000000000000 0.50000000000000 0.82725490698463 174.967 > 2 17 Lu 0.33333333333333 0.16666666666667 0.50607842634870 174.967 > 1 18 Lu 0.83333333333333 0.16666666666667 0.50607842634870 174.967 > 1 19 Lu 0.33333333333333 0.66666666666667 0.50607842634870 174.967 > 1 20 Lu 0.83333333333333 0.66666666666667 0.50607842634870 174.967 > 1 21 Lu 0.33333333333333 0.16666666666667 0.16058824031796 174.967 > 2 22 Lu 0.83333333333333 0.16666666666667 0.16058824031796 174.967 > 2 23 Lu 0.33333333333333 0.66666666666667 0.16058824031796 174.967 > 2 24 Lu 0.83333333333333 0.66666666666667 0.16058824031796 174.967 > 2 *25 C 0.14227986460858 0.14227986460858 0.00000000000000 12.011 > 3 26 C 0.64227986460858 0.14227986460858 0.00000000000000 12.011 > 3 27 C 0.14227986460858 0.64227986460858 0.00000000000000 12.011 > 3 28 C 0.64227986460858 0.64227986460858 0.00000000000000 12.011 > 3 29 C 0.33333333333333 0.02438680205808 0.33333333333333 12.011 > 4 30 C 0.83333333333333 0.02438680205808 0.33333333333333 12.011 > 4 31 C 0.33333333333333 0.52438680205808 0.33333333333333 12.011 > 4 32 C 0.83333333333333 0.52438680205808 0.33333333333333 12.011 > 4 33 C 0.35772013539142 0.00000000000000 0.00000000000000 12.011 > 5 34 C 0.85772013539142 0.00000000000000 0.00000000000000 12.011 > 5 35 C 0.35772013539142 0.50000000000000 0.00000000000000 12.011 > 5 36 C 0.85772013539142 0.50000000000000 0.00000000000000 12.011 > 5 37 C 0.47561319794192 0.30894653127525 0.33333333333333 12.011 > 3 38 C 0.97561319794192 0.30894653127525 0.33333333333333 12.011 > 3 39 C 0.47561319794192 0.80894653127525 0.33333333333333 12.011 > 3 40 C 0.97561319794192 0.80894653127525 0.33333333333333 12.011 > 3 41 C 0.16666666666667 0.19105346872475 0.66666666666667 12.011 > 4 42 C 0.66666666666667 0.19105346872475 0.66666666666667 12.011 > 4 43 C 0.16666666666667 0.69105346872475 0.66666666666667 12.011 > 4 44 C 0.66666666666667 0.69105346872475 0.66666666666667 12.011 > 4 45 C 0.19105346872475 0.16666666666667 0.33333333333333 12.011 > 5 46 C 0.69105346872475 0.16666666666667 0.33333333333333 12.011 > 5 47 C 0.19105346872475 0.66666666666667 0.33333333333333 12.011 > 5 48 C 0.69105346872475 0.66666666666667 0.33333333333333 12.011 > 5 49 C 0.30894653127525 0.47561319794192 0.66666666666667 12.011 > 3 50 C 0.80894653127525 0.47561319794192 0.66666666666667 12.011 > 3 51 C 0.30894653127525 0.97561319794192 0.66666666666667 12.011 > 3 52 C 0.80894653127525 0.97561319794192 0.66666666666667 12.011 > 3 53 C 0.00000000000000 0.35772013539142 0.00000000000000 12.011 > 4 54 C 0.50000000000000 0.35772013539142 0.00000000000000 12.011 > 4 55 C 0.00000000000000 0.85772013539142 0.00000000000000 12.011 > 4 56 C 0.50000000000000 0.85772013539142 0.00000000000000 12.011 > 4 57 C 0.02438680205808 0.33333333333333 0.66666666666667 12.011 > 5 58 C 0.52438680205808 0.33333333333333 0.66666666666667 12.011 > 5 59 C 0.02438680205808 0.83333333333333 0.66666666666667 12.011 > 5 60 C 0.52438680205808 0.83333333333333 0.66666666666667 12.011 > 5 *61 N 0.11728700534869 0.16376403820338 0.92437723095557 14.007 > 6 62 N 0.61728700534869 0.16376403820338 0.92437723095557 14.007 > 6 63 N 0.11728700534869 0.66376403820338 0.92437723095557 14.007 > 6 64 N 0.61728700534869 0.66376403820338 0.92437723095557 14.007 > 6 65 N 0.21604632798464 0.21314369952135 0.40895610237776 14.007 > 7 66 N 0.71604632798464 0.21314369952135 0.40895610237776 14.007 > 7 67 N 0.21604632798464 0.71314369952135 0.40895610237776 14.007 > 7 68 N 0.71604632798464 0.71314369952135 0.40895610237776 14.007 > 7 69 N 0.49709737153671 0.28395367201536 0.40895610237776 14.007 > 8 70 N 0.99709737153671 0.28395367201536 0.40895610237776 14.007 > 8 71 N 0.49709737153671 0.78395367201536 0.40895610237776 14.007 > 8 72 N 0.99709737153671 0.78395367201536 0.40895610237776 14.007 > 8 73 N 0.04647703285469 0.38271299465131 0.92437723095557 14.007 > 9 74 N 0.54647703285469 0.38271299465131 0.92437723095557 14.007 > 9 75 N 0.04647703285469 0.88271299465131 0.92437723095557 14.007 > 9 76 N 0.54647703285469 0.88271299465131 0.92437723095557 14.007 > 9 77 N 0.28685630047865 0.00290262846329 0.40895610237776 14.007 > 10 78 N 0.78685630047865 0.00290262846329 0.40895610237776 14.007 > 10 79 N 0.28685630047865 0.50290262846329 0.40895610237776 14.007 > 10 80 N 0.78685630047865 0.50290262846329 0.40895610237776 14.007 > 10 81 N 0.33623596179662 0.45352296714531 0.92437723095557 14.007 > 11 82 N 0.83623596179662 0.45352296714531 0.92437723095557 14.007 > 11 83 N 0.33623596179662 0.95352296714531 0.92437723095557 14.007 > 11 84 N 0.83623596179662 0.95352296714531 0.92437723095557 14.007 > 11 85 N 0.45062033868203 0.33043070487005 0.25771056428890 14.007 > 6 86 N 0.95062033868203 0.33043070487005 0.25771056428890 14.007 > 6 87 N 0.45062033868203 0.83043070487005 0.25771056428890 14.007 > 6 88 N 0.95062033868203 0.83043070487005 0.25771056428890 14.007 > 6 89 N 0.04937966131797 0.37981036618802 0.74228943571110 14.007 > 7 90 N 0.54937966131797 0.37981036618802 0.74228943571110 14.007 > 7 91 N 0.04937966131797 0.87981036618802 0.74228943571110 14.007 > 7 92 N 0.54937966131797 0.87981036618802 0.74228943571110 14.007 > 7 93 N 0.33043070487005 0.45062033868203 0.74228943571110 14.007 > 8 94 N 0.83043070487005 0.45062033868203 0.74228943571110 14.007 > 8 95 N 0.33043070487005 0.95062033868203 0.74228943571110 14.007 > 8 96 N 0.83043070487005 0.95062033868203 0.74228943571110 14.007 > 8 97 N 0.37981036618802 0.04937966131797 0.25771056428890 14.007 > 9 98 N 0.87981036618802 0.04937966131797 0.25771056428890 14.007 > 9 99 N 0.37981036618802 0.54937966131797 0.25771056428890 14.007 > 9 100 N 0.87981036618802 0.54937966131797 0.25771056428890 14.007 > 9 101 N 0.12018963381198 0.16956929512995 0.74228943571110 14.007 > 10 102 N 0.62018963381198 0.16956929512995 0.74228943571110 14.007 > 10 103 N 0.12018963381198 0.66956929512995 0.74228943571110 14.007 > 10 104 N 0.62018963381198 0.66956929512995 0.74228943571110 14.007 > 10 105 N 0.16956929512995 0.12018963381198 0.25771056428890 14.007 > 11 106 N 0.66956929512995 0.12018963381198 0.25771056428890 14.007 > 11 107 N 0.16956929512995 0.62018963381198 0.25771056428890 14.007 > 11 108 N 0.66956929512995 0.62018963381198 0.25771056428890 14.007 > 11 109 N 0.28395367201536 0.49709737153671 0.59104389762224 14.007 > 6 110 N 0.78395367201536 0.49709737153671 0.59104389762224 14.007 > 6 111 N 0.28395367201536 0.99709737153671 0.59104389762224 14.007 > 6 112 N 0.78395367201536 0.99709737153671 0.59104389762224 14.007 > 6 113 N 0.38271299465131 0.04647703285469 0.07562276904443 14.007 > 7 114 N 0.88271299465131 0.04647703285469 0.07562276904443 14.007 > 7 115 N 0.38271299465131 0.54647703285469 0.07562276904443 14.007 > 7 116 N 0.88271299465131 0.54647703285469 0.07562276904443 14.007 > 7 117 N 0.16376403820338 0.11728700534869 0.07562276904443 14.007 > 8 118 N 0.66376403820338 0.11728700534869 0.07562276904443 14.007 > 8 119 N 0.16376403820338 0.61728700534869 0.07562276904443 14.007 > 8 120 N 0.66376403820338 0.61728700534869 0.07562276904443 14.007 > 8 121 N 0.21314369952135 0.21604632798464 0.59104389762224 14.007 > 9 122 N 0.71314369952135 0.21604632798464 0.59104389762224 14.007 > 9 123 N 0.21314369952135 0.71604632798464 0.59104389762224 14.007 > 9 124 N 0.71314369952135 0.71604632798464 0.59104389762224 14.007 > 9 125 N 0.45352296714531 0.33623596179662 0.07562276904443 14.007 > 10 126 N 0.95352296714531 0.33623596179662 0.07562276904443 14.007 > 10 127 N 0.45352296714531 0.83623596179662 0.07562276904443 14.007 > 10 128 N 0.95352296714531 0.83623596179662 0.07562276904443 14.007 > 10 129 N 0.00290262846329 0.28685630047865 0.59104389762224 14.007 > 11 130 N 0.50290262846329 0.28685630047865 0.59104389762224 14.007 > 11 131 N 0.00290262846329 0.78685630047865 0.59104389762224 14.007 > 11 132 N 0.50290262846329 0.78685630047865 0.59104389762224 14.007 > 11 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9796672 0.0000000 0.0000000 0.0000000 2.9796672 0.0000000 0.0000000 0.0000000 5.5552012 -------------------------- Born effective charges -------------------------- 1 Lu 3.2369561 -0.3009044 0.0000000 0.3009044 3.2369561 -0.0000000 0.0000000 -0.0000000 5.5954362 2 Lu 3.2369561 0.3009044 0.0000000 -0.3009044 3.2369561 -0.0000000 0.0000000 -0.0000000 5.5954362 3 C 0.7956532 -0.3638767 1.6567594 -0.3638767 0.3754846 -0.9565305 1.7028350 -0.9831323 4.6076234 4 C 0.7956532 0.3638767 -1.6567594 0.3638767 0.3754846 -0.9565305 -1.7028350 -0.9831323 4.6076234 5 C 0.1654003 -0.0000000 0.0000000 0.0000000 1.0057375 1.9130610 0.0000000 1.9662645 4.6076234 6 N -0.9661182 0.1710054 -1.0738612 0.2209367 -1.7774214 0.6510764 -1.1419624 0.5877439 -4.1689571 7 N -1.4048797 0.4742558 0.0269182 0.4243245 -1.3386599 -1.2555293 -0.0619801 -1.2828403 -4.1689571 8 N -1.7443115 -0.2283534 -1.1007793 -0.2782847 -0.9992280 0.6044528 -1.0799823 0.6950965 -4.1689571 9 N -1.7443115 0.2283534 1.1007793 0.2782847 -0.9992280 0.6044528 1.0799823 0.6950965 -4.1689571 10 N -0.9661182 -0.1710054 1.0738612 -0.2209367 -1.7774214 0.6510764 1.1419624 0.5877439 -4.1689571 11 N -1.4048797 -0.4742558 -0.0269182 -0.4243245 -1.3386599 -1.2555293 0.0619801 -1.2828403 -4.1689571 ---------------------------------------------------------------------------- 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: 396/396 Permutation basis: 8430/8430 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1150 Number of blocks in projector: 534 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 526 Use submatrix version of eigh solver. (1) Block: 526 / 526 (2) Block: 250 / 526 (2) 242 eigenvectors found. (2) Block: 526 / 526 (2) 270 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 518 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1150, 1133), data: False |-- (144, 141), data: True |-- (480, 474), data: True |-- (526, 518), data: False |-- (526, 518), data: False |-- (526, 6), data: (526, 14) @ (14, 6) |-- (276, 270), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 132 / 132 Time (Solver_compr_matrix_reshape): 0.019 Solver_block: 100 / 240 - Time: 1.558 Solver_block: 200 / 240 - Time: 1.600 Solver_block: 240 / 240 - Time: 0.703 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.902 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 396/396 Permutation basis: 8430/8430 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1150 Number of blocks in projector: 534 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 526 Use submatrix version of eigh solver. (1) Block: 526 / 526 (2) Block: 250 / 526 (2) 242 eigenvectors found. (2) Block: 526 / 526 (2) 270 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 518 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 480 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1150, 1133), data: False |-- (144, 141), data: True |-- (480, 474), data: True |-- (526, 518), data: False |-- (526, 518), data: False |-- (526, 6), data: (526, 14) @ (14, 6) |-- (276, 270), data: True |-- (250, 242), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:55:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:55:50]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R32 (155) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.083905679240012 1.780493774064633 4.951770033333328 b -3.083905679240006 1.780493774064633 4.951770033333328 c 0.000000000000003 -3.560987548129271 4.951770033333328 Atomic positions (fractional): 1 Lu 0.17274509301537 0.17274509301537 0.17274509301537 174.967 2 Lu 0.82725490698463 0.82725490698463 0.82725490698463 174.967 3 C 0.28455972921717 0.00000000000000 0.71544027078283 12.011 4 C 0.00000000000000 0.71544027078283 0.28455972921717 12.011 5 C 0.71544027078283 0.28455972921717 0.00000000000000 12.011 6 N 0.15895124165296 0.01733129666495 0.59684915454881 14.007 7 N 0.84104875834704 0.40315084545119 0.98266870333505 14.007 8 N 0.40315084545119 0.98266870333506 0.84104875834704 14.007 9 N 0.01733129666495 0.59684915454881 0.15895124165296 14.007 10 N 0.98266870333505 0.84104875834704 0.40315084545119 14.007 11 N 0.59684915454881 0.15895124165296 0.01733129666495 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.335622716960035 0.000000000000000 0.000000000000000 b -6.167811358480018 10.682962644387809 0.000000000000000 c 0.000000000000000 0.000000000000000 14.855310100000001 Atomic positions (fractional): 1 Lu 0.16666666666667 0.33333333333333 0.83941175968204 174.967 > 1 2 Lu 0.66666666666667 0.33333333333333 0.83941175968204 174.967 > 1 3 Lu 0.16666666666667 0.83333333333333 0.83941175968204 174.967 > 1 4 Lu 0.66666666666667 0.83333333333333 0.83941175968204 174.967 > 1 5 Lu 0.16666666666667 0.33333333333333 0.49392157365130 174.967 > 5 6 Lu 0.66666666666667 0.33333333333333 0.49392157365130 174.967 > 5 7 Lu 0.16666666666667 0.83333333333333 0.49392157365130 174.967 > 5 8 Lu 0.66666666666667 0.83333333333333 0.49392157365130 174.967 > 5 9 Lu 0.00000000000000 0.00000000000000 0.17274509301537 174.967 > 1 10 Lu 0.50000000000000 0.00000000000000 0.17274509301537 174.967 > 1 11 Lu 0.00000000000000 0.50000000000000 0.17274509301537 174.967 > 1 12 Lu 0.50000000000000 0.50000000000000 0.17274509301537 174.967 > 1 13 Lu 0.00000000000000 0.00000000000000 0.82725490698463 174.967 > 5 14 Lu 0.50000000000000 0.00000000000000 0.82725490698463 174.967 > 5 15 Lu 0.00000000000000 0.50000000000000 0.82725490698463 174.967 > 5 16 Lu 0.50000000000000 0.50000000000000 0.82725490698463 174.967 > 5 17 Lu 0.33333333333333 0.16666666666667 0.50607842634870 174.967 > 1 18 Lu 0.83333333333333 0.16666666666667 0.50607842634870 174.967 > 1 19 Lu 0.33333333333333 0.66666666666667 0.50607842634870 174.967 > 1 20 Lu 0.83333333333333 0.66666666666667 0.50607842634870 174.967 > 1 21 Lu 0.33333333333333 0.16666666666667 0.16058824031796 174.967 > 5 22 Lu 0.83333333333333 0.16666666666667 0.16058824031796 174.967 > 5 23 Lu 0.33333333333333 0.66666666666667 0.16058824031796 174.967 > 5 24 Lu 0.83333333333333 0.66666666666667 0.16058824031796 174.967 > 5 25 C 0.14227986460858 0.14227986460858 0.00000000000000 12.011 > 25 26 C 0.64227986460858 0.14227986460858 0.00000000000000 12.011 > 25 27 C 0.14227986460858 0.64227986460858 0.00000000000000 12.011 > 25 28 C 0.64227986460858 0.64227986460858 0.00000000000000 12.011 > 25 29 C 0.33333333333333 0.02438680205808 0.33333333333333 12.011 > 29 30 C 0.83333333333333 0.02438680205808 0.33333333333333 12.011 > 29 31 C 0.33333333333333 0.52438680205808 0.33333333333333 12.011 > 29 32 C 0.83333333333333 0.52438680205808 0.33333333333333 12.011 > 29 33 C 0.35772013539142 0.00000000000000 0.00000000000000 12.011 > 33 34 C 0.85772013539142 0.00000000000000 0.00000000000000 12.011 > 33 35 C 0.35772013539142 0.50000000000000 0.00000000000000 12.011 > 33 36 C 0.85772013539142 0.50000000000000 0.00000000000000 12.011 > 33 37 C 0.47561319794192 0.30894653127525 0.33333333333333 12.011 > 25 38 C 0.97561319794192 0.30894653127525 0.33333333333333 12.011 > 25 39 C 0.47561319794192 0.80894653127525 0.33333333333333 12.011 > 25 40 C 0.97561319794192 0.80894653127525 0.33333333333333 12.011 > 25 41 C 0.16666666666667 0.19105346872475 0.66666666666667 12.011 > 29 42 C 0.66666666666667 0.19105346872475 0.66666666666667 12.011 > 29 43 C 0.16666666666667 0.69105346872475 0.66666666666667 12.011 > 29 44 C 0.66666666666667 0.69105346872475 0.66666666666667 12.011 > 29 45 C 0.19105346872475 0.16666666666667 0.33333333333333 12.011 > 33 46 C 0.69105346872475 0.16666666666667 0.33333333333333 12.011 > 33 47 C 0.19105346872475 0.66666666666667 0.33333333333333 12.011 > 33 48 C 0.69105346872475 0.66666666666667 0.33333333333333 12.011 > 33 49 C 0.30894653127525 0.47561319794192 0.66666666666667 12.011 > 25 50 C 0.80894653127525 0.47561319794192 0.66666666666667 12.011 > 25 51 C 0.30894653127525 0.97561319794192 0.66666666666667 12.011 > 25 52 C 0.80894653127525 0.97561319794192 0.66666666666667 12.011 > 25 53 C 0.00000000000000 0.35772013539142 0.00000000000000 12.011 > 29 54 C 0.50000000000000 0.35772013539142 0.00000000000000 12.011 > 29 55 C 0.00000000000000 0.85772013539142 0.00000000000000 12.011 > 29 56 C 0.50000000000000 0.85772013539142 0.00000000000000 12.011 > 29 57 C 0.02438680205808 0.33333333333333 0.66666666666667 12.011 > 33 58 C 0.52438680205808 0.33333333333333 0.66666666666667 12.011 > 33 59 C 0.02438680205808 0.83333333333333 0.66666666666667 12.011 > 33 60 C 0.52438680205808 0.83333333333333 0.66666666666667 12.011 > 33 61 N 0.11728700534869 0.16376403820338 0.92437723095557 14.007 > 61 62 N 0.61728700534869 0.16376403820338 0.92437723095557 14.007 > 61 63 N 0.11728700534869 0.66376403820338 0.92437723095557 14.007 > 61 64 N 0.61728700534869 0.66376403820338 0.92437723095557 14.007 > 61 65 N 0.21604632798464 0.21314369952135 0.40895610237776 14.007 > 65 66 N 0.71604632798464 0.21314369952135 0.40895610237776 14.007 > 65 67 N 0.21604632798464 0.71314369952135 0.40895610237776 14.007 > 65 68 N 0.71604632798464 0.71314369952135 0.40895610237776 14.007 > 65 69 N 0.49709737153671 0.28395367201536 0.40895610237776 14.007 > 69 70 N 0.99709737153671 0.28395367201536 0.40895610237776 14.007 > 69 71 N 0.49709737153671 0.78395367201536 0.40895610237776 14.007 > 69 72 N 0.99709737153671 0.78395367201536 0.40895610237776 14.007 > 69 73 N 0.04647703285469 0.38271299465131 0.92437723095557 14.007 > 73 74 N 0.54647703285469 0.38271299465131 0.92437723095557 14.007 > 73 75 N 0.04647703285469 0.88271299465131 0.92437723095557 14.007 > 73 76 N 0.54647703285469 0.88271299465131 0.92437723095557 14.007 > 73 77 N 0.28685630047865 0.00290262846329 0.40895610237776 14.007 > 77 78 N 0.78685630047865 0.00290262846329 0.40895610237776 14.007 > 77 79 N 0.28685630047865 0.50290262846329 0.40895610237776 14.007 > 77 80 N 0.78685630047865 0.50290262846329 0.40895610237776 14.007 > 77 81 N 0.33623596179662 0.45352296714531 0.92437723095557 14.007 > 81 82 N 0.83623596179662 0.45352296714531 0.92437723095557 14.007 > 81 83 N 0.33623596179662 0.95352296714531 0.92437723095557 14.007 > 81 84 N 0.83623596179662 0.95352296714531 0.92437723095557 14.007 > 81 85 N 0.45062033868203 0.33043070487005 0.25771056428890 14.007 > 61 86 N 0.95062033868203 0.33043070487005 0.25771056428890 14.007 > 61 87 N 0.45062033868203 0.83043070487005 0.25771056428890 14.007 > 61 88 N 0.95062033868203 0.83043070487005 0.25771056428890 14.007 > 61 89 N 0.04937966131797 0.37981036618802 0.74228943571110 14.007 > 65 90 N 0.54937966131797 0.37981036618802 0.74228943571110 14.007 > 65 91 N 0.04937966131797 0.87981036618802 0.74228943571110 14.007 > 65 92 N 0.54937966131797 0.87981036618802 0.74228943571110 14.007 > 65 93 N 0.33043070487005 0.45062033868203 0.74228943571110 14.007 > 69 94 N 0.83043070487005 0.45062033868203 0.74228943571110 14.007 > 69 95 N 0.33043070487005 0.95062033868203 0.74228943571110 14.007 > 69 96 N 0.83043070487005 0.95062033868203 0.74228943571110 14.007 > 69 97 N 0.37981036618802 0.04937966131797 0.25771056428890 14.007 > 73 98 N 0.87981036618802 0.04937966131797 0.25771056428890 14.007 > 73 99 N 0.37981036618802 0.54937966131797 0.25771056428890 14.007 > 73 100 N 0.87981036618802 0.54937966131797 0.25771056428890 14.007 > 73 101 N 0.12018963381198 0.16956929512995 0.74228943571110 14.007 > 77 102 N 0.62018963381198 0.16956929512995 0.74228943571110 14.007 > 77 103 N 0.12018963381198 0.66956929512995 0.74228943571110 14.007 > 77 104 N 0.62018963381198 0.66956929512995 0.74228943571110 14.007 > 77 105 N 0.16956929512995 0.12018963381198 0.25771056428890 14.007 > 81 106 N 0.66956929512995 0.12018963381198 0.25771056428890 14.007 > 81 107 N 0.16956929512995 0.62018963381198 0.25771056428890 14.007 > 81 108 N 0.66956929512995 0.62018963381198 0.25771056428890 14.007 > 81 109 N 0.28395367201536 0.49709737153671 0.59104389762224 14.007 > 61 110 N 0.78395367201536 0.49709737153671 0.59104389762224 14.007 > 61 111 N 0.28395367201536 0.99709737153671 0.59104389762224 14.007 > 61 112 N 0.78395367201536 0.99709737153671 0.59104389762224 14.007 > 61 113 N 0.38271299465131 0.04647703285469 0.07562276904443 14.007 > 65 114 N 0.88271299465131 0.04647703285469 0.07562276904443 14.007 > 65 115 N 0.38271299465131 0.54647703285469 0.07562276904443 14.007 > 65 116 N 0.88271299465131 0.54647703285469 0.07562276904443 14.007 > 65 117 N 0.16376403820338 0.11728700534869 0.07562276904443 14.007 > 69 118 N 0.66376403820338 0.11728700534869 0.07562276904443 14.007 > 69 119 N 0.16376403820338 0.61728700534869 0.07562276904443 14.007 > 69 120 N 0.66376403820338 0.61728700534869 0.07562276904443 14.007 > 69 121 N 0.21314369952135 0.21604632798464 0.59104389762224 14.007 > 73 122 N 0.71314369952135 0.21604632798464 0.59104389762224 14.007 > 73 123 N 0.21314369952135 0.71604632798464 0.59104389762224 14.007 > 73 124 N 0.71314369952135 0.71604632798464 0.59104389762224 14.007 > 73 125 N 0.45352296714531 0.33623596179662 0.07562276904443 14.007 > 77 126 N 0.95352296714531 0.33623596179662 0.07562276904443 14.007 > 77 127 N 0.45352296714531 0.83623596179662 0.07562276904443 14.007 > 77 128 N 0.95352296714531 0.83623596179662 0.07562276904443 14.007 > 77 129 N 0.00290262846329 0.28685630047865 0.59104389762224 14.007 > 81 130 N 0.50290262846329 0.28685630047865 0.59104389762224 14.007 > 81 131 N 0.00290262846329 0.78685630047865 0.59104389762224 14.007 > 81 132 N 0.50290262846329 0.78685630047865 0.59104389762224 14.007 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9796672 0.0000000 0.0000000 0.0000000 2.9796672 0.0000000 0.0000000 0.0000000 5.5552012 -------------------------- Born effective charges -------------------------- 1 Lu 3.2369561 -0.3009044 0.0000000 0.3009044 3.2369561 -0.0000000 0.0000000 -0.0000000 5.5954362 2 Lu 3.2369561 0.3009044 0.0000000 -0.3009044 3.2369561 -0.0000000 0.0000000 -0.0000000 5.5954362 3 C 0.7956532 -0.3638767 1.6567594 -0.3638767 0.3754846 -0.9565305 1.7028350 -0.9831323 4.6076234 4 C 0.7956532 0.3638767 -1.6567594 0.3638767 0.3754846 -0.9565305 -1.7028350 -0.9831323 4.6076234 5 C 0.1654003 -0.0000000 0.0000000 0.0000000 1.0057375 1.9130610 0.0000000 1.9662645 4.6076234 6 N -0.9661182 0.1710054 -1.0738612 0.2209367 -1.7774214 0.6510764 -1.1419624 0.5877439 -4.1689571 7 N -1.4048797 0.4742558 0.0269182 0.4243245 -1.3386599 -1.2555293 -0.0619801 -1.2828403 -4.1689571 8 N -1.7443115 -0.2283534 -1.1007793 -0.2782847 -0.9992280 0.6044528 -1.0799823 0.6950965 -4.1689571 9 N -1.7443115 0.2283534 1.1007793 0.2782847 -0.9992280 0.6044528 1.0799823 0.6950965 -4.1689571 10 N -0.9661182 -0.1710054 1.0738612 -0.2209367 -1.7774214 0.6510764 1.1419624 0.5877439 -4.1689571 11 N -1.4048797 -0.4742558 -0.0269182 -0.4243245 -1.3386599 -1.2555293 0.0619801 -1.2828403 -4.1689571 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (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 17:56:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:56:04]------------------------- 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: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R32 (155) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.083905679240012 1.780493774064633 4.951770033333328 b -3.083905679240006 1.780493774064633 4.951770033333328 c 0.000000000000003 -3.560987548129271 4.951770033333328 Atomic positions (fractional): 1 Lu 0.17274509301537 0.17274509301537 0.17274509301537 174.967 2 Lu 0.82725490698463 0.82725490698463 0.82725490698463 174.967 3 C 0.28455972921717 0.00000000000000 0.71544027078283 12.011 4 C 0.00000000000000 0.71544027078283 0.28455972921717 12.011 5 C 0.71544027078283 0.28455972921717 0.00000000000000 12.011 6 N 0.15895124165296 0.01733129666495 0.59684915454881 14.007 7 N 0.84104875834704 0.40315084545119 0.98266870333505 14.007 8 N 0.40315084545119 0.98266870333506 0.84104875834704 14.007 9 N 0.01733129666495 0.59684915454881 0.15895124165296 14.007 10 N 0.98266870333505 0.84104875834704 0.40315084545119 14.007 11 N 0.59684915454881 0.15895124165296 0.01733129666495 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.335622716960035 0.000000000000000 0.000000000000000 b -6.167811358480018 10.682962644387809 0.000000000000000 c 0.000000000000000 0.000000000000000 14.855310100000001 Atomic positions (fractional): 1 Lu 0.16666666666667 0.33333333333333 0.83941175968204 174.967 > 1 2 Lu 0.66666666666667 0.33333333333333 0.83941175968204 174.967 > 1 3 Lu 0.16666666666667 0.83333333333333 0.83941175968204 174.967 > 1 4 Lu 0.66666666666667 0.83333333333333 0.83941175968204 174.967 > 1 5 Lu 0.16666666666667 0.33333333333333 0.49392157365130 174.967 > 5 6 Lu 0.66666666666667 0.33333333333333 0.49392157365130 174.967 > 5 7 Lu 0.16666666666667 0.83333333333333 0.49392157365130 174.967 > 5 8 Lu 0.66666666666667 0.83333333333333 0.49392157365130 174.967 > 5 9 Lu 0.00000000000000 0.00000000000000 0.17274509301537 174.967 > 1 10 Lu 0.50000000000000 0.00000000000000 0.17274509301537 174.967 > 1 11 Lu 0.00000000000000 0.50000000000000 0.17274509301537 174.967 > 1 12 Lu 0.50000000000000 0.50000000000000 0.17274509301537 174.967 > 1 13 Lu 0.00000000000000 0.00000000000000 0.82725490698463 174.967 > 5 14 Lu 0.50000000000000 0.00000000000000 0.82725490698463 174.967 > 5 15 Lu 0.00000000000000 0.50000000000000 0.82725490698463 174.967 > 5 16 Lu 0.50000000000000 0.50000000000000 0.82725490698463 174.967 > 5 17 Lu 0.33333333333333 0.16666666666667 0.50607842634870 174.967 > 1 18 Lu 0.83333333333333 0.16666666666667 0.50607842634870 174.967 > 1 19 Lu 0.33333333333333 0.66666666666667 0.50607842634870 174.967 > 1 20 Lu 0.83333333333333 0.66666666666667 0.50607842634870 174.967 > 1 21 Lu 0.33333333333333 0.16666666666667 0.16058824031796 174.967 > 5 22 Lu 0.83333333333333 0.16666666666667 0.16058824031796 174.967 > 5 23 Lu 0.33333333333333 0.66666666666667 0.16058824031796 174.967 > 5 24 Lu 0.83333333333333 0.66666666666667 0.16058824031796 174.967 > 5 25 C 0.14227986460858 0.14227986460858 0.00000000000000 12.011 > 25 26 C 0.64227986460858 0.14227986460858 0.00000000000000 12.011 > 25 27 C 0.14227986460858 0.64227986460858 0.00000000000000 12.011 > 25 28 C 0.64227986460858 0.64227986460858 0.00000000000000 12.011 > 25 29 C 0.33333333333333 0.02438680205808 0.33333333333333 12.011 > 29 30 C 0.83333333333333 0.02438680205808 0.33333333333333 12.011 > 29 31 C 0.33333333333333 0.52438680205808 0.33333333333333 12.011 > 29 32 C 0.83333333333333 0.52438680205808 0.33333333333333 12.011 > 29 33 C 0.35772013539142 0.00000000000000 0.00000000000000 12.011 > 33 34 C 0.85772013539142 0.00000000000000 0.00000000000000 12.011 > 33 35 C 0.35772013539142 0.50000000000000 0.00000000000000 12.011 > 33 36 C 0.85772013539142 0.50000000000000 0.00000000000000 12.011 > 33 37 C 0.47561319794192 0.30894653127525 0.33333333333333 12.011 > 25 38 C 0.97561319794192 0.30894653127525 0.33333333333333 12.011 > 25 39 C 0.47561319794192 0.80894653127525 0.33333333333333 12.011 > 25 40 C 0.97561319794192 0.80894653127525 0.33333333333333 12.011 > 25 41 C 0.16666666666667 0.19105346872475 0.66666666666667 12.011 > 29 42 C 0.66666666666667 0.19105346872475 0.66666666666667 12.011 > 29 43 C 0.16666666666667 0.69105346872475 0.66666666666667 12.011 > 29 44 C 0.66666666666667 0.69105346872475 0.66666666666667 12.011 > 29 45 C 0.19105346872475 0.16666666666667 0.33333333333333 12.011 > 33 46 C 0.69105346872475 0.16666666666667 0.33333333333333 12.011 > 33 47 C 0.19105346872475 0.66666666666667 0.33333333333333 12.011 > 33 48 C 0.69105346872475 0.66666666666667 0.33333333333333 12.011 > 33 49 C 0.30894653127525 0.47561319794192 0.66666666666667 12.011 > 25 50 C 0.80894653127525 0.47561319794192 0.66666666666667 12.011 > 25 51 C 0.30894653127525 0.97561319794192 0.66666666666667 12.011 > 25 52 C 0.80894653127525 0.97561319794192 0.66666666666667 12.011 > 25 53 C 0.00000000000000 0.35772013539142 0.00000000000000 12.011 > 29 54 C 0.50000000000000 0.35772013539142 0.00000000000000 12.011 > 29 55 C 0.00000000000000 0.85772013539142 0.00000000000000 12.011 > 29 56 C 0.50000000000000 0.85772013539142 0.00000000000000 12.011 > 29 57 C 0.02438680205808 0.33333333333333 0.66666666666667 12.011 > 33 58 C 0.52438680205808 0.33333333333333 0.66666666666667 12.011 > 33 59 C 0.02438680205808 0.83333333333333 0.66666666666667 12.011 > 33 60 C 0.52438680205808 0.83333333333333 0.66666666666667 12.011 > 33 61 N 0.11728700534869 0.16376403820338 0.92437723095557 14.007 > 61 62 N 0.61728700534869 0.16376403820338 0.92437723095557 14.007 > 61 63 N 0.11728700534869 0.66376403820338 0.92437723095557 14.007 > 61 64 N 0.61728700534869 0.66376403820338 0.92437723095557 14.007 > 61 65 N 0.21604632798464 0.21314369952135 0.40895610237776 14.007 > 65 66 N 0.71604632798464 0.21314369952135 0.40895610237776 14.007 > 65 67 N 0.21604632798464 0.71314369952135 0.40895610237776 14.007 > 65 68 N 0.71604632798464 0.71314369952135 0.40895610237776 14.007 > 65 69 N 0.49709737153671 0.28395367201536 0.40895610237776 14.007 > 69 70 N 0.99709737153671 0.28395367201536 0.40895610237776 14.007 > 69 71 N 0.49709737153671 0.78395367201536 0.40895610237776 14.007 > 69 72 N 0.99709737153671 0.78395367201536 0.40895610237776 14.007 > 69 73 N 0.04647703285469 0.38271299465131 0.92437723095557 14.007 > 73 74 N 0.54647703285469 0.38271299465131 0.92437723095557 14.007 > 73 75 N 0.04647703285469 0.88271299465131 0.92437723095557 14.007 > 73 76 N 0.54647703285469 0.88271299465131 0.92437723095557 14.007 > 73 77 N 0.28685630047865 0.00290262846329 0.40895610237776 14.007 > 77 78 N 0.78685630047865 0.00290262846329 0.40895610237776 14.007 > 77 79 N 0.28685630047865 0.50290262846329 0.40895610237776 14.007 > 77 80 N 0.78685630047865 0.50290262846329 0.40895610237776 14.007 > 77 81 N 0.33623596179662 0.45352296714531 0.92437723095557 14.007 > 81 82 N 0.83623596179662 0.45352296714531 0.92437723095557 14.007 > 81 83 N 0.33623596179662 0.95352296714531 0.92437723095557 14.007 > 81 84 N 0.83623596179662 0.95352296714531 0.92437723095557 14.007 > 81 85 N 0.45062033868203 0.33043070487005 0.25771056428890 14.007 > 61 86 N 0.95062033868203 0.33043070487005 0.25771056428890 14.007 > 61 87 N 0.45062033868203 0.83043070487005 0.25771056428890 14.007 > 61 88 N 0.95062033868203 0.83043070487005 0.25771056428890 14.007 > 61 89 N 0.04937966131797 0.37981036618802 0.74228943571110 14.007 > 65 90 N 0.54937966131797 0.37981036618802 0.74228943571110 14.007 > 65 91 N 0.04937966131797 0.87981036618802 0.74228943571110 14.007 > 65 92 N 0.54937966131797 0.87981036618802 0.74228943571110 14.007 > 65 93 N 0.33043070487005 0.45062033868203 0.74228943571110 14.007 > 69 94 N 0.83043070487005 0.45062033868203 0.74228943571110 14.007 > 69 95 N 0.33043070487005 0.95062033868203 0.74228943571110 14.007 > 69 96 N 0.83043070487005 0.95062033868203 0.74228943571110 14.007 > 69 97 N 0.37981036618802 0.04937966131797 0.25771056428890 14.007 > 73 98 N 0.87981036618802 0.04937966131797 0.25771056428890 14.007 > 73 99 N 0.37981036618802 0.54937966131797 0.25771056428890 14.007 > 73 100 N 0.87981036618802 0.54937966131797 0.25771056428890 14.007 > 73 101 N 0.12018963381198 0.16956929512995 0.74228943571110 14.007 > 77 102 N 0.62018963381198 0.16956929512995 0.74228943571110 14.007 > 77 103 N 0.12018963381198 0.66956929512995 0.74228943571110 14.007 > 77 104 N 0.62018963381198 0.66956929512995 0.74228943571110 14.007 > 77 105 N 0.16956929512995 0.12018963381198 0.25771056428890 14.007 > 81 106 N 0.66956929512995 0.12018963381198 0.25771056428890 14.007 > 81 107 N 0.16956929512995 0.62018963381198 0.25771056428890 14.007 > 81 108 N 0.66956929512995 0.62018963381198 0.25771056428890 14.007 > 81 109 N 0.28395367201536 0.49709737153671 0.59104389762224 14.007 > 61 110 N 0.78395367201536 0.49709737153671 0.59104389762224 14.007 > 61 111 N 0.28395367201536 0.99709737153671 0.59104389762224 14.007 > 61 112 N 0.78395367201536 0.99709737153671 0.59104389762224 14.007 > 61 113 N 0.38271299465131 0.04647703285469 0.07562276904443 14.007 > 65 114 N 0.88271299465131 0.04647703285469 0.07562276904443 14.007 > 65 115 N 0.38271299465131 0.54647703285469 0.07562276904443 14.007 > 65 116 N 0.88271299465131 0.54647703285469 0.07562276904443 14.007 > 65 117 N 0.16376403820338 0.11728700534869 0.07562276904443 14.007 > 69 118 N 0.66376403820338 0.11728700534869 0.07562276904443 14.007 > 69 119 N 0.16376403820338 0.61728700534869 0.07562276904443 14.007 > 69 120 N 0.66376403820338 0.61728700534869 0.07562276904443 14.007 > 69 121 N 0.21314369952135 0.21604632798464 0.59104389762224 14.007 > 73 122 N 0.71314369952135 0.21604632798464 0.59104389762224 14.007 > 73 123 N 0.21314369952135 0.71604632798464 0.59104389762224 14.007 > 73 124 N 0.71314369952135 0.71604632798464 0.59104389762224 14.007 > 73 125 N 0.45352296714531 0.33623596179662 0.07562276904443 14.007 > 77 126 N 0.95352296714531 0.33623596179662 0.07562276904443 14.007 > 77 127 N 0.45352296714531 0.83623596179662 0.07562276904443 14.007 > 77 128 N 0.95352296714531 0.83623596179662 0.07562276904443 14.007 > 77 129 N 0.00290262846329 0.28685630047865 0.59104389762224 14.007 > 81 130 N 0.50290262846329 0.28685630047865 0.59104389762224 14.007 > 81 131 N 0.00290262846329 0.78685630047865 0.59104389762224 14.007 > 81 132 N 0.50290262846329 0.78685630047865 0.59104389762224 14.007 > 81 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9796672 0.0000000 0.0000000 0.0000000 2.9796672 0.0000000 0.0000000 0.0000000 5.5552012 -------------------------- Born effective charges -------------------------- 1 Lu 3.2369561 -0.3009044 0.0000000 0.3009044 3.2369561 -0.0000000 0.0000000 -0.0000000 5.5954362 2 Lu 3.2369561 0.3009044 0.0000000 -0.3009044 3.2369561 -0.0000000 0.0000000 -0.0000000 5.5954362 3 C 0.7956532 -0.3638767 1.6567594 -0.3638767 0.3754846 -0.9565305 1.7028350 -0.9831323 4.6076234 4 C 0.7956532 0.3638767 -1.6567594 0.3638767 0.3754846 -0.9565305 -1.7028350 -0.9831323 4.6076234 5 C 0.1654003 -0.0000000 0.0000000 0.0000000 1.0057375 1.9130610 0.0000000 1.9662645 4.6076234 6 N -0.9661182 0.1710054 -1.0738612 0.2209367 -1.7774214 0.6510764 -1.1419624 0.5877439 -4.1689571 7 N -1.4048797 0.4742558 0.0269182 0.4243245 -1.3386599 -1.2555293 -0.0619801 -1.2828403 -4.1689571 8 N -1.7443115 -0.2283534 -1.1007793 -0.2782847 -0.9992280 0.6044528 -1.0799823 0.6950965 -4.1689571 9 N -1.7443115 0.2283534 1.1007793 0.2782847 -0.9992280 0.6044528 1.0799823 0.6950965 -4.1689571 10 N -0.9661182 -0.1710054 1.0738612 -0.2209367 -1.7774214 0.6510764 1.1419624 0.5877439 -4.1689571 11 N -1.4048797 -0.4742558 -0.0269182 -0.4243245 -1.3386599 -1.2555293 0.0619801 -1.2828403 -4.1689571 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xxx) -0.00000003 (xxx) -0.00000003 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] 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: 0.76, Number of G-points: 301, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/116) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.893 ( 0.000 0.000 -0.000) 0.000 4.493 ( 0.000 -0.000 0.000) 0.000 4.493 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 6.331 ( 0.000 0.000 -0.000) 0.000 6.795 ( 0.000 -0.000 0.000) 0.000 6.795 ( 0.000 0.000 -0.000) 0.000 8.038 ( 0.000 0.000 0.000) 0.000 9.344 ( 0.000 0.000 0.000) 0.000 9.344 ( 0.000 0.000 0.000) 0.000 9.569 ( 0.000 0.000 -0.000) 0.000 9.569 ( 0.000 0.000 -0.000) 0.000 10.232 ( 0.000 0.000 0.000) 0.000 11.255 ( 0.000 -0.000 -0.000) 0.000 11.255 ( 0.000 -0.000 0.000) 0.000 13.842 ( 0.000 0.000 0.000) 0.000 18.173 ( 0.000 0.000 0.000) 0.000 18.173 ( 0.000 0.000 0.000) 0.000 18.350 ( 0.000 -0.000 0.000) 0.000 19.474 ( 0.000 0.000 -0.000) 0.000 19.474 ( 0.000 -0.000 0.000) 0.000 20.080 ( -0.000 0.000 0.000) 0.000 40.362 ( 0.000 0.000 0.000) 0.000 40.362 ( 0.000 0.000 -0.000) 0.000 40.933 ( -0.000 0.000 0.000) 0.000 62.754 ( 0.000 0.000 -0.000) 0.000 62.754 ( 0.000 0.000 0.000) 0.000 63.135 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/116) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 17.843 10.302 4.324) 21.052 0.444 ( 19.603 11.318 3.243) 22.867 0.979 ( 29.683 17.138 44.469) 56.145 2.109 ( 5.225 3.017 9.049) 10.876 2.927 ( 2.109 1.218 2.772) 3.690 4.394 ( -2.949 -1.703 -9.978) 10.544 4.543 ( -3.579 -2.066 11.821) 12.522 5.058 ( -0.630 -0.364 -11.464) 11.487 5.184 ( 3.084 1.781 3.318) 4.867 6.331 ( 0.561 0.324 -1.606) 1.732 6.760 ( -1.823 -1.053 -3.246) 3.869 7.069 ( 9.879 5.704 -22.050) 24.826 8.558 ( -27.982 -16.155 100.139) 105.222 9.352 ( 0.138 0.080 -0.205) 0.259 9.389 ( 1.906 1.100 -28.116) 28.202 9.751 ( 0.690 0.398 23.946) 23.959 10.133 ( -9.924 -5.729 23.352) 26.012 10.239 ( -0.353 -0.204 1.870) 1.914 11.275 ( 1.541 0.890 1.065) 2.074 12.098 ( 3.997 2.308 -12.301) 13.138 13.810 ( -5.830 -3.366 2.766) 7.278 18.170 ( -0.281 -0.162 -0.270) 0.422 18.310 ( 0.376 0.217 -5.769) 5.785 18.401 ( 0.323 0.187 -1.374) 1.423 19.483 ( 0.866 0.500 -0.060) 1.002 19.891 ( 4.935 2.849 -23.857) 24.528 20.104 ( 2.820 1.628 -3.105) 4.499 40.346 ( 0.220 0.127 -2.922) 2.933 40.398 ( 0.282 0.163 4.489) 4.501 40.916 ( -0.561 -0.324 -2.829) 2.902 62.794 ( 7.996 4.616 -16.589) 18.985 62.926 ( 6.363 3.673 -6.697) 9.941 64.603 ( -69.613 -40.191 214.254) 228.837 ======================= Grid point 2 (3/116) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 14.320 8.268 7.257) 18.058 0.892 ( 19.571 11.300 3.812) 22.918 1.816 ( 23.547 13.595 24.824) 36.817 2.386 ( 13.788 7.961 16.526) 22.948 3.010 ( 2.672 1.542 5.055) 5.922 4.250 ( -4.700 -2.713 -7.241) 9.048 4.509 ( -6.926 -3.999 12.070) 14.480 4.937 ( -2.219 -1.281 -14.711) 14.932 5.298 ( 5.656 3.265 1.590) 6.721 6.333 ( 1.123 0.648 -3.568) 3.796 6.685 ( -3.703 -2.138 -0.456) 4.300 7.139 ( 5.275 3.045 -6.875) 9.185 8.652 ( -13.790 -7.962 60.942) 62.988 9.236 ( 3.229 1.864 -28.884) 29.124 9.390 ( 1.679 0.969 0.920) 2.146 9.910 ( 0.407 0.235 18.861) 18.866 10.066 ( -5.057 -2.919 5.553) 8.057 10.233 ( -0.785 -0.453 0.096) 0.911 11.335 ( 2.754 1.590 2.819) 4.250 12.107 ( 4.247 2.452 -11.027) 12.069 13.655 ( -8.671 -5.006 -1.824) 10.178 18.149 ( -1.491 -0.861 -0.931) 1.957 18.279 ( -0.279 -0.161 -2.462) 2.483 18.400 ( 0.495 0.286 -1.342) 1.459 19.507 ( 1.350 0.780 -0.171) 1.569 19.830 ( -0.040 -0.023 -9.210) 9.210 20.146 ( 2.602 1.502 -2.538) 3.933 40.335 ( 0.194 0.112 -1.911) 1.924 40.439 ( 0.347 0.200 5.309) 5.324 40.875 ( -0.794 -0.458 -4.749) 4.836 62.840 ( 7.060 4.076 -18.008) 19.767 63.093 ( 9.268 5.351 4.748) 11.708 64.512 ( -37.815 -21.832 103.875) 112.679 ======================= Grid point 3 (4/116) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 10.397 6.003 6.247) 13.533 1.329 ( 16.620 9.596 8.063) 20.816 2.278 ( 14.974 8.645 -2.774) 17.512 2.912 ( 16.081 9.284 21.058) 28.076 3.103 ( 3.002 1.733 12.808) 13.268 4.113 ( -4.074 -2.352 -3.320) 5.758 4.417 ( -7.930 -4.579 9.513) 13.204 4.774 ( -3.523 -2.034 -14.763) 15.313 5.434 ( 5.745 3.317 0.873) 6.691 6.322 ( 0.413 0.238 -5.376) 5.397 6.607 ( -3.848 -2.222 2.667) 5.182 7.195 ( 3.085 1.781 -3.848) 5.244 8.772 ( -9.826 -5.673 49.929) 51.202 9.134 ( 5.399 3.117 -29.255) 29.912 9.442 ( 2.273 1.312 1.650) 3.100 9.953 ( -3.855 -2.225 1.324) 4.644 10.056 ( 0.745 0.430 8.816) 8.858 10.213 ( -1.071 -0.618 0.533) 1.346 11.422 ( 2.734 1.578 4.424) 5.435 12.141 ( 6.016 3.473 -11.168) 13.153 13.424 ( -10.761 -6.213 -2.746) 12.725 18.097 ( -2.299 -1.327 -1.252) 2.935 18.271 ( 0.413 0.238 -1.009) 1.116 18.404 ( 0.476 0.275 -0.930) 1.080 19.536 ( 1.379 0.796 -0.236) 1.609 19.771 ( -1.106 -0.639 -4.425) 4.606 20.179 ( 1.743 1.006 -1.593) 2.567 40.328 ( 0.104 0.060 -1.120) 1.126 40.481 ( 0.276 0.159 5.015) 5.025 40.825 ( -0.616 -0.356 -5.071) 5.121 62.865 ( 4.369 2.522 -11.208) 12.291 63.360 ( 13.998 8.082 -2.145) 16.306 64.370 ( -27.669 -15.975 64.501) 71.981 ======================= Grid point 4 (5/116) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 5.540 3.199 3.510) 7.297 1.685 ( 9.938 5.737 9.016) 14.593 2.529 ( 13.252 7.651 -10.011) 18.286 2.995 ( -6.049 -3.493 3.159) 7.666 3.515 ( 13.103 7.565 20.185) 25.226 4.044 ( -1.838 -1.061 0.629) 2.213 4.325 ( -4.284 -2.473 6.935) 8.519 4.590 ( -4.848 -2.799 -12.894) 14.057 5.543 ( 3.579 2.066 0.501) 4.162 6.280 ( -0.882 -0.509 -4.194) 4.316 6.564 ( -1.805 -1.042 2.572) 3.311 7.221 ( 1.341 0.774 -2.376) 2.836 8.889 ( -8.133 -4.695 41.944) 42.983 9.067 ( 6.601 3.811 -30.067) 31.019 9.506 ( 2.291 1.323 1.856) 3.231 9.863 ( -2.799 -1.616 -3.753) 4.953 10.115 ( 0.262 0.151 3.727) 3.739 10.204 ( -0.477 -0.276 2.254) 2.321 11.497 ( 1.384 0.799 3.625) 3.962 12.217 ( 6.518 3.763 -7.975) 10.966 13.182 ( -9.270 -5.352 -1.478) 10.806 18.047 ( -1.523 -0.879 -0.760) 1.916 18.276 ( 0.405 0.234 -0.383) 0.605 18.407 ( 0.290 0.168 -0.457) 0.567 19.561 ( 0.963 0.556 -0.158) 1.123 19.727 ( -0.954 -0.551 -1.887) 2.185 20.199 ( 0.850 0.491 -0.761) 1.242 40.324 ( 0.024 0.014 -0.507) 0.507 40.514 ( 0.110 0.063 3.228) 3.230 40.786 ( -0.260 -0.150 -3.396) 3.409 62.879 ( 2.134 1.232 -5.382) 5.920 63.647 ( 16.250 9.382 -11.583) 22.051 64.188 ( -21.829 -12.603 41.009) 48.136 ======================= Grid point 5 (6/116) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 141 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 -0.000) 0.000 2.687 ( 0.000 0.000 0.000) 0.000 2.881 ( 0.000 0.000 -0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 4.015 ( 0.000 0.000 -0.000) 0.000 4.367 ( -0.000 -0.000 -0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 5.585 ( 0.000 0.000 -0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.555 ( 0.000 0.000 0.000) 0.000 7.226 ( 0.000 0.000 -0.000) 0.000 8.962 ( 0.000 0.000 0.000) 0.000 9.020 ( 0.000 0.000 -0.000) 0.000 9.544 ( 0.000 0.000 0.000) 0.000 9.812 ( 0.000 0.000 -0.000) 0.000 10.126 ( 0.000 0.000 0.000) 0.000 10.211 ( 0.000 0.000 -0.000) 0.000 11.525 ( 0.000 0.000 0.000) 0.000 12.273 ( 0.000 0.000 0.000) 0.000 13.063 ( 0.000 0.000 -0.000) 0.000 18.027 ( 0.000 0.000 -0.000) 0.000 18.280 ( 0.000 0.000 0.000) 0.000 18.409 ( 0.000 0.000 -0.000) 0.000 19.572 ( 0.000 0.000 0.000) 0.000 19.709 ( 0.000 0.000 -0.000) 0.000 20.206 ( 0.000 0.000 0.000) 0.000 40.322 ( 0.000 0.000 0.000) 0.000 40.526 ( 0.000 0.000 0.000) 0.000 40.771 ( 0.000 0.000 0.000) 0.000 62.884 ( 0.000 0.000 -0.000) 0.000 63.842 ( -0.000 -0.000 0.000) 0.000 64.033 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 12 (7/116) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.000 14.838 16.368) 22.092 0.476 ( 0.000 14.284 14.115) 20.081 1.352 ( 0.000 24.881 55.626) 60.937 2.177 ( 0.000 7.050 10.324) 12.502 2.959 ( 0.000 2.928 5.851) 6.543 4.327 ( -0.000 -4.251 -7.720) 8.813 4.636 ( 0.000 -3.315 13.403) 13.807 4.996 ( -0.000 2.372 -14.381) 14.576 5.168 ( -0.000 1.268 -2.061) 2.420 6.304 ( -0.000 -1.207 -3.892) 4.075 6.681 ( -0.000 -0.567 -7.383) 7.404 7.054 ( 0.000 8.274 3.590) 9.020 9.067 ( 0.000 -25.035 47.845) 53.999 9.174 ( -0.000 1.939 -32.750) 32.807 9.370 ( 0.000 0.373 3.280) 3.301 9.895 ( 0.000 -0.793 21.307) 21.322 10.242 ( 0.000 -0.989 3.196) 3.345 10.386 ( 0.000 -28.282 34.202) 44.381 11.251 ( 0.000 -0.494 0.520) 0.718 11.995 ( -0.000 7.176 -14.819) 16.465 13.826 ( 0.000 -8.227 0.137) 8.228 18.171 ( -0.000 -0.236 -0.254) 0.347 18.271 ( -0.000 3.483 -6.510) 7.384 18.382 ( -0.000 -0.379 -2.009) 2.044 19.485 ( -0.000 1.020 0.072) 1.023 19.730 ( -0.000 12.973 -20.414) 24.187 20.104 ( 0.000 1.004 1.959) 2.201 40.333 ( -0.000 1.615 -3.093) 3.489 40.434 ( 0.000 0.202 5.894) 5.897 40.894 ( -0.000 -1.351 -3.570) 3.817 62.665 ( -0.000 5.842 -15.683) 16.736 62.947 ( 0.000 7.425 5.226) 9.079 65.909 ( 0.000 -116.360 157.483) 195.808 ======================= Grid point 13 (8/116) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 10.279 15.539 10.813) 21.541 0.807 ( 10.166 12.450 15.779) 22.525 1.916 ( 6.270 12.910 30.156) 33.397 2.457 ( 7.895 17.199 24.794) 31.191 3.053 ( 1.033 4.264 8.878) 9.903 4.217 ( -1.928 -6.189 -4.935) 8.147 4.649 ( -4.727 -4.910 12.694) 14.408 4.884 ( -3.267 1.975 -15.896) 16.348 5.212 ( 6.232 2.495 -5.251) 8.523 6.265 ( 2.260 -3.206 -6.579) 7.660 6.651 ( 0.498 -1.947 -2.180) 2.965 7.154 ( -0.118 6.520 4.253) 7.785 8.988 ( 2.459 2.468 -32.913) 33.097 9.112 ( -7.751 -10.779 41.227) 43.312 9.405 ( 0.444 1.175 3.900) 4.097 10.011 ( -0.084 -3.360 17.435) 17.756 10.225 ( -8.683 -9.103 13.320) 18.321 10.262 ( -2.886 -2.052 4.850) 6.005 11.300 ( 4.540 0.487 1.340) 4.759 11.983 ( 3.239 3.530 -13.619) 14.437 13.689 ( -5.054 -8.187 -3.573) 10.264 18.155 ( -1.016 -0.982 -0.863) 1.656 18.262 ( 0.247 1.088 -3.429) 3.606 18.374 ( 1.046 -0.035 -2.327) 2.551 19.500 ( 0.585 1.294 -0.088) 1.422 19.739 ( 2.644 4.412 -12.107) 13.154 20.135 ( 0.637 1.354 1.975) 2.478 40.330 ( -0.177 1.521 -1.831) 2.387 40.478 ( 0.014 0.175 6.332) 6.334 40.845 ( -0.624 -1.282 -5.205) 5.397 62.656 ( 5.136 5.103 -16.520) 18.037 63.095 ( 3.706 9.793 4.745) 11.495 65.539 ( -35.805 -60.169 103.048) 124.585 ======================= Grid point 14 (9/116) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 7.114 12.275 11.288) 18.130 1.250 ( 15.261 13.458 13.942) 24.666 2.205 ( 5.381 7.226 6.667) 11.208 2.965 ( 8.457 13.491 21.169) 26.489 3.202 ( 2.542 7.287 19.253) 20.743 4.099 ( -1.976 -6.904 -0.850) 7.231 4.560 ( -7.868 -4.839 5.841) 10.928 4.739 ( -4.200 0.554 -11.620) 12.369 5.326 ( 8.662 3.082 -6.259) 11.122 6.231 ( 3.950 -3.560 -9.260) 10.678 6.615 ( -1.679 -4.303 3.071) 5.547 7.225 ( -1.121 6.168 2.414) 6.718 8.853 ( 5.192 3.295 -33.898) 34.452 9.185 ( -7.987 -6.475 40.897) 42.170 9.460 ( 0.805 2.902 3.958) 4.974 10.004 ( -5.874 -9.356 9.261) 14.415 10.131 ( -2.013 -0.287 5.298) 5.675 10.262 ( -2.404 0.862 5.541) 6.101 11.408 ( 4.796 2.667 2.218) 5.919 11.987 ( 5.666 2.845 -13.807) 15.193 13.475 ( -7.507 -9.022 -4.860) 12.703 18.108 ( -1.913 -1.736 -1.410) 2.943 18.261 ( 0.456 0.937 -1.421) 1.762 18.380 ( 1.309 0.038 -1.877) 2.288 19.525 ( 0.997 1.286 -0.230) 1.643 19.728 ( 1.087 0.855 -7.049) 7.183 20.171 ( 0.691 1.213 1.703) 2.202 40.330 ( -0.360 1.213 -0.701) 1.446 40.519 ( -0.254 -0.128 5.902) 5.909 40.790 ( -0.221 -0.682 -5.723) 5.768 62.689 ( 7.193 4.151 -16.903) 18.833 63.299 ( 5.824 11.600 1.807) 13.106 65.127 ( -32.753 -35.219 71.645) 86.291 ======================= Grid point 15 (10/116) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 1.967 11.749 7.510) 14.082 1.690 ( 10.515 8.805 18.854) 23.315 2.370 ( 7.431 7.694 -6.242) 12.385 3.104 ( -4.442 1.595 5.181) 7.008 3.569 ( 7.171 8.076 23.629) 25.980 4.030 ( -0.503 -7.045 4.757) 8.516 4.425 ( -5.224 -1.104 -0.571) 5.370 4.596 ( -6.461 -0.151 -6.747) 9.343 5.446 ( 7.885 2.133 -6.519) 10.451 6.201 ( 4.280 -1.453 -11.791) 12.628 6.564 ( -2.013 -7.411 7.521) 10.749 7.270 ( -2.043 6.228 1.541) 6.734 8.751 ( 6.680 3.228 -35.012) 35.789 9.261 ( -7.988 -6.117 36.316) 37.684 9.540 ( 0.290 5.288 5.010) 7.290 9.871 ( -4.439 -6.929 2.650) 8.645 10.142 ( -0.413 -1.357 3.899) 4.149 10.265 ( -3.074 1.483 4.592) 5.721 11.507 ( 1.848 3.706 0.246) 4.148 12.058 ( 9.704 3.570 -9.742) 14.206 13.230 ( -7.571 -9.380 -4.246) 12.780 18.054 ( -1.513 -1.463 -1.089) 2.370 18.271 ( 0.460 0.874 -0.505) 1.109 18.389 ( 1.166 -0.102 -1.274) 1.730 19.551 ( 1.007 1.104 -0.185) 1.506 19.704 ( 0.469 -0.243 -4.066) 4.100 20.200 ( 0.276 0.798 1.765) 1.957 40.332 ( -0.505 0.910 0.183) 1.057 40.540 ( -0.758 -0.458 3.349) 3.464 40.757 ( 0.671 -0.030 -3.623) 3.684 62.734 ( 7.644 3.268 -16.068) 18.091 63.508 ( 6.832 12.224 -4.176) 14.613 64.765 ( -28.866 -24.336 50.786) 63.283 ======================= Grid point 16 (11/116) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -4.514 9.995 3.309) 11.455 1.915 ( -3.757 0.065 14.399) 14.881 2.564 ( 12.935 10.550 -8.803) 18.871 3.019 ( -9.543 -1.919 7.370) 12.209 3.779 ( -0.473 -0.823 8.109) 8.165 3.961 ( -1.095 -9.740 2.400) 10.091 4.401 ( -2.364 0.993 -8.626) 8.999 4.476 ( -2.661 6.270 6.837) 9.651 5.519 ( 5.009 0.010 -6.770) 8.422 6.197 ( 5.006 2.284 -12.068) 13.263 6.518 ( -0.713 -9.920 9.761) 13.936 7.300 ( -2.879 5.863 2.644) 7.046 8.647 ( 6.827 2.766 -37.371) 38.090 9.298 ( -7.244 -5.824 28.571) 30.045 9.602 ( -3.128 5.339 1.660) 6.407 9.803 ( 0.125 -5.213 7.403) 9.055 10.143 ( -0.859 -0.951 2.996) 3.258 10.246 ( -3.097 1.353 0.563) 3.426 11.531 ( -0.765 3.302 -4.750) 5.835 12.218 ( 8.371 3.029 -0.419) 8.912 13.035 ( -2.096 -7.063 -3.143) 8.010 18.024 ( -0.205 -0.657 -0.416) 0.804 18.282 ( 0.103 0.636 -0.022) 0.644 18.397 ( 0.888 -0.321 -0.771) 1.219 19.572 ( 0.392 0.709 0.001) 0.811 19.691 ( 0.978 -0.294 -2.133) 2.365 20.218 ( -0.314 0.375 2.073) 2.130 40.334 ( -0.569 0.730 0.840) 1.250 40.531 ( -0.934 -0.496 -0.438) 1.145 40.762 ( 1.178 0.234 0.101) 1.205 62.780 ( 7.238 2.421 -14.065) 16.003 63.681 ( 7.150 11.960 -12.666) 18.830 64.408 ( -26.206 -18.613 35.027) 47.540 ======================= Grid point 17 (12/116) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -10.666 6.191 -0.396) 12.339 1.799 ( -12.632 -4.401 1.971) 13.521 2.732 ( -5.261 0.395 5.982) 7.976 2.956 ( 1.149 3.955 4.162) 5.855 3.570 ( -15.760 -8.042 -11.941) 21.346 3.942 ( 5.668 -6.627 0.220) 8.723 4.300 ( -2.156 4.075 -6.918) 8.313 4.649 ( 3.744 6.480 12.462) 14.536 5.513 ( 1.421 -2.241 -7.139) 7.616 6.251 ( 6.044 5.515 -9.710) 12.697 6.486 ( 0.917 -10.877 9.175) 14.260 7.320 ( -3.865 4.635 4.660) 7.625 8.518 ( 6.302 2.391 -39.699) 40.267 9.313 ( -5.617 -4.558 22.177) 23.327 9.564 ( -4.722 1.669 -0.202) 5.012 9.855 ( 1.740 -2.270 8.805) 9.258 10.126 ( -2.561 0.085 -0.347) 2.586 10.213 ( -1.514 1.275 -0.527) 2.048 11.493 ( -1.829 2.180 -7.218) 7.759 12.306 ( -1.663 -1.759 6.640) 7.068 13.047 ( 10.174 -0.281 -1.718) 10.322 18.031 ( 1.402 0.207 0.286) 1.445 18.285 ( -0.352 0.380 0.306) 0.601 18.401 ( 0.596 -0.521 -0.389) 0.882 19.573 ( -0.707 0.100 0.099) 0.721 19.707 ( 2.234 0.201 -0.538) 2.306 20.225 ( -0.982 0.016 2.523) 2.708 40.339 ( -0.557 0.698 1.305) 1.581 40.500 ( -0.887 -0.443 -2.807) 2.977 40.795 ( 1.310 0.274 2.590) 2.915 62.825 ( 6.323 1.522 -10.867) 12.664 63.785 ( 6.056 11.830 -22.644) 26.256 64.038 ( -22.775 -15.667 21.944) 35.295 ======================= Grid point 18 (13/116) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( -15.145 1.176 -2.689) 15.427 1.502 ( -17.226 -5.567 -1.775) 18.190 2.549 ( -18.817 -6.389 13.251) 23.885 3.013 ( -15.777 -2.759 -12.849) 20.533 3.083 ( -6.851 -0.268 -12.464) 14.226 4.019 ( 9.341 -3.469 1.647) 10.100 4.309 ( 2.941 4.500 -6.544) 8.469 4.852 ( 3.198 5.148 14.115) 15.361 5.433 ( -1.581 -3.707 -7.150) 8.207 6.342 ( 2.984 6.277 -4.787) 8.439 6.478 ( 5.182 -9.699 4.740) 11.975 7.321 ( -5.123 2.795 6.963) 9.086 8.364 ( 5.509 2.037 -40.613) 41.036 9.337 ( -3.160 -2.551 16.230) 16.730 9.506 ( -4.828 0.113 4.824) 6.825 9.883 ( 0.768 -2.883 -2.450) 3.861 10.068 ( -3.100 1.989 -2.441) 4.419 10.220 ( -0.151 0.967 2.157) 2.369 11.422 ( -2.589 0.520 -6.183) 6.724 12.262 ( -5.119 -3.271 7.534) 9.678 13.276 ( 14.465 2.994 0.661) 14.786 18.074 ( 2.627 0.733 0.765) 2.833 18.284 ( -0.505 0.268 0.600) 0.829 18.402 ( 0.375 -0.609 -0.091) 0.721 19.556 ( -1.394 -0.237 0.144) 1.421 19.757 ( 3.220 0.556 0.858) 3.378 20.221 ( -1.704 -0.248 3.007) 3.465 40.346 ( -0.525 0.717 1.648) 1.873 40.459 ( -0.888 -0.442 -3.663) 3.795 40.841 ( 1.391 0.289 3.446) 3.727 62.869 ( 5.175 0.551 -6.058) 7.986 63.630 ( -21.894 -5.187 6.018) 23.291 63.836 ( 7.615 3.064 -28.177) 29.348 ======================= Grid point 19 (14/116) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -18.083 -3.068 -3.332) 18.641 1.139 ( -20.210 -4.469 -0.302) 20.700 2.116 ( -34.140 -7.404 -1.762) 34.978 2.501 ( -17.336 -1.806 -13.055) 21.777 3.036 ( -3.680 0.272 -1.654) 4.044 4.186 ( 10.160 -0.961 4.664) 11.221 4.369 ( 5.115 3.138 -7.079) 9.280 5.027 ( 1.654 3.861 12.252) 12.952 5.309 ( -3.273 -3.739 -6.586) 8.250 6.366 ( -1.528 0.707 0.809) 1.868 6.559 ( 9.185 -2.534 -1.130) 9.595 7.307 ( -5.644 1.134 10.342) 11.837 8.189 ( 3.634 1.125 -37.619) 37.811 9.366 ( -0.968 -0.451 4.261) 4.392 9.500 ( -4.234 -0.572 18.196) 18.691 9.783 ( -1.452 -1.910 -16.702) 16.873 10.050 ( -0.840 1.410 -0.018) 1.641 10.239 ( -0.206 0.591 1.352) 1.490 11.345 ( -2.738 -0.585 -3.015) 4.114 12.206 ( -3.906 -1.742 5.158) 6.700 13.530 ( 12.263 2.221 0.948) 12.499 18.130 ( 2.522 0.560 0.617) 2.656 18.288 ( 0.247 0.366 0.893) 0.996 18.402 ( 0.241 -0.494 0.096) 0.558 19.529 ( -1.662 -0.245 0.104) 1.683 19.831 ( 4.004 0.591 1.864) 4.456 20.206 ( -2.376 -0.328 3.102) 3.921 40.357 ( -0.447 0.650 1.887) 2.045 40.416 ( -0.846 -0.410 -3.317) 3.448 40.887 ( 1.319 0.211 2.649) 2.967 62.930 ( 4.390 -0.267 1.744) 4.731 63.273 ( -19.223 -4.174 2.752) 19.862 63.753 ( 6.231 3.178 -40.699) 41.295 ======================= Grid point 20 (15/116) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( -19.764 0.000 0.000) 19.764 0.771 ( -22.318 0.000 0.000) 22.318 1.413 ( -41.967 0.000 0.000) 41.967 2.217 ( -12.767 0.000 0.000) 12.767 2.963 ( -3.903 0.000 0.000) 3.903 4.359 ( 8.155 -0.000 -0.000) 8.155 4.431 ( 4.445 -0.000 -0.000) 4.445 5.119 ( 0.527 -0.000 -0.000) 0.527 5.196 ( -3.750 0.000 0.000) 3.750 6.348 ( -1.126 0.000 0.000) 1.126 6.678 ( 6.980 -0.000 -0.000) 6.980 7.293 ( -3.616 0.000 0.000) 3.616 8.046 ( -0.417 0.000 0.000) 0.417 9.358 ( -0.767 0.000 0.000) 0.767 9.593 ( -1.192 0.000 0.000) 1.192 9.608 ( -2.875 0.000 0.000) 2.875 10.050 ( 0.179 -0.000 -0.000) 0.179 10.240 ( -0.416 0.000 0.000) 0.416 11.291 ( -2.138 0.000 0.000) 2.138 12.168 ( -2.357 0.000 0.000) 2.357 13.710 ( 8.202 -0.000 -0.000) 8.202 18.164 ( 1.042 -0.000 -0.000) 1.042 18.311 ( 1.607 -0.000 -0.000) 1.607 18.403 ( 0.129 -0.000 -0.000) 0.129 19.501 ( -1.512 0.000 0.000) 1.512 19.915 ( 4.640 -0.000 -0.000) 4.640 20.176 ( -2.807 0.000 0.000) 2.807 40.366 ( -0.208 0.000 0.000) 0.208 40.385 ( -0.726 0.000 0.000) 0.726 40.917 ( 0.965 -0.000 -0.000) 0.965 62.985 ( -13.093 0.000 0.000) 13.093 63.043 ( 4.638 -0.000 -0.000) 4.638 63.595 ( -1.231 0.000 0.000) 1.231 ======================= Grid point 23 (16/116) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.000 11.325 12.666) 16.991 1.025 ( 0.000 19.142 19.735) 27.493 2.133 ( 0.000 7.219 17.944) 19.342 2.789 ( 0.000 22.093 31.203) 38.232 3.177 ( 0.000 7.735 14.627) 16.546 4.139 ( 0.000 -8.382 -2.225) 8.672 4.725 ( 0.000 -5.779 11.494) 12.865 4.838 ( -0.000 3.038 -15.520) 15.814 5.116 ( -0.000 2.540 -10.259) 10.569 6.134 ( -0.000 -8.405 -7.475) 11.248 6.649 ( 0.000 1.666 0.674) 1.797 7.251 ( 0.000 5.382 5.498) 7.694 8.760 ( -0.000 3.594 -35.681) 35.861 9.328 ( 0.000 -4.587 30.728) 31.068 9.443 ( 0.000 1.773 4.548) 4.881 10.079 ( 0.000 -6.460 15.335) 16.640 10.277 ( 0.000 -6.758 4.452) 8.092 10.314 ( 0.000 -5.950 12.325) 13.686 11.264 ( 0.000 0.796 1.488) 1.687 11.899 ( -0.000 3.607 -14.290) 14.738 13.610 ( -0.000 -10.181 -6.023) 11.829 18.146 ( -0.000 -1.743 -1.152) 2.090 18.251 ( -0.000 1.580 -2.741) 3.164 18.348 ( -0.000 0.203 -2.312) 2.321 19.508 ( -0.000 1.361 -0.052) 1.362 19.692 ( -0.000 4.317 -9.103) 10.074 20.161 ( 0.000 1.054 3.215) 3.384 40.339 ( -0.000 2.025 -1.340) 2.428 40.523 ( 0.000 0.156 6.360) 6.362 40.799 ( -0.000 -1.767 -5.656) 5.925 62.554 ( -0.000 4.483 -15.345) 15.986 63.208 ( -0.000 13.983 3.539) 14.424 65.823 ( 0.000 -62.059 77.993) 99.670 ======================= Grid point 24 (17/116) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 10.520 9.869 10.928) 18.097 1.376 ( 3.400 19.849 20.059) 28.424 2.293 ( -0.078 6.031 10.990) 12.537 3.127 ( 1.111 10.895 11.963) 16.219 3.436 ( 1.239 14.679 28.330) 31.931 4.046 ( -0.420 -8.937 1.901) 9.147 4.648 ( -6.930 -1.339 -6.548) 9.628 4.760 ( -3.009 -2.584 1.302) 4.174 5.148 ( 8.459 3.636 -11.799) 14.966 6.029 ( 4.194 -10.208 -7.586) 13.392 6.659 ( -2.340 1.123 2.671) 3.724 7.322 ( -0.876 4.815 3.856) 6.230 8.581 ( 3.134 3.696 -35.381) 35.711 9.448 ( -3.031 -2.790 20.305) 20.719 9.528 ( 0.411 5.076 12.485) 13.483 10.076 ( -4.209 -12.958 16.213) 21.178 10.180 ( -3.575 -3.461 1.339) 5.153 10.354 ( -1.622 0.403 8.114) 8.284 11.349 ( 6.311 2.864 2.028) 7.221 11.847 ( 2.407 2.921 -15.568) 16.022 13.431 ( -3.761 -11.240 -7.156) 13.845 18.106 ( -1.226 -2.276 -1.531) 3.005 18.255 ( 0.386 1.532 -1.425) 2.128 18.346 ( 1.079 0.292 -1.978) 2.272 19.524 ( 0.480 1.327 -0.137) 1.417 19.678 ( 0.799 2.006 -6.419) 6.772 20.193 ( 0.119 0.925 3.183) 3.317 40.348 ( -0.367 1.863 -0.487) 1.960 40.562 ( -0.351 -0.372 5.721) 5.744 40.744 ( 0.032 -1.052 -5.630) 5.728 62.523 ( 3.924 3.523 -15.405) 16.283 63.385 ( 1.644 16.204 1.381) 16.346 65.611 ( -17.783 -45.910 60.666) 78.131 ======================= Grid point 25 (18/116) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 8.820 10.472 9.658) 16.756 1.768 ( 7.221 16.733 19.755) 26.877 2.378 ( -2.173 5.470 2.890) 6.557 3.219 ( -2.948 3.570 2.896) 5.461 3.740 ( 0.144 6.668 19.932) 21.018 4.016 ( 0.243 -5.742 10.187) 11.697 4.476 ( -6.047 1.741 -8.739) 10.769 4.683 ( -5.522 -2.461 3.874) 7.180 5.258 ( 9.990 3.143 -11.920) 15.867 5.976 ( 7.035 -8.958 -8.682) 14.322 6.626 ( -4.538 -1.366 5.187) 7.026 7.372 ( -1.269 5.112 2.778) 5.955 8.447 ( 5.134 2.851 -34.253) 34.753 9.483 ( -3.255 -2.298 13.603) 14.174 9.676 ( -1.613 7.660 13.424) 15.540 9.933 ( -7.703 -12.720 13.683) 20.208 10.158 ( -0.279 -1.649 3.626) 3.993 10.364 ( -3.303 0.562 5.162) 6.154 11.503 ( 4.317 5.880 -0.072) 7.295 11.855 ( 9.021 2.586 -12.223) 15.410 13.197 ( -5.384 -11.971 -6.881) 14.820 18.053 ( -1.324 -1.939 -1.287) 2.677 18.270 ( 0.509 1.342 -0.549) 1.536 18.357 ( 1.380 0.032 -1.505) 2.042 19.546 ( 0.856 1.206 -0.110) 1.483 19.665 ( 0.662 0.480 -4.311) 4.388 20.222 ( -0.004 0.700 2.888) 2.972 40.355 ( -0.629 1.482 0.405) 1.661 40.570 ( -1.270 -1.125 2.266) 2.831 40.720 ( 1.178 0.147 -2.628) 2.883 62.532 ( 6.402 2.669 -15.605) 17.077 63.563 ( 1.406 16.096 -1.851) 16.263 65.264 ( -23.474 -32.409 46.417) 61.285 ======================= Grid point 26 (19/116) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -2.010 12.534 6.689) 14.349 2.115 ( -1.783 3.656 23.169) 23.523 2.415 ( 7.122 10.840 -9.804) 16.259 3.169 ( -5.551 -1.208 1.999) 6.022 3.840 ( -0.819 -1.717 8.896) 9.097 3.971 ( -7.337 -9.210 7.656) 14.045 4.403 ( -2.637 3.756 -5.678) 7.300 4.633 ( -3.555 4.645 6.855) 9.012 5.347 ( 8.199 0.812 -11.971) 14.532 5.976 ( 9.170 -5.378 -9.922) 14.542 6.568 ( -4.802 -3.667 7.954) 9.989 7.415 ( -1.763 5.070 3.104) 6.200 8.330 ( 5.434 1.629 -32.573) 33.063 9.487 ( -4.171 -2.489 12.427) 13.343 9.716 ( -5.112 3.100 -3.910) 7.144 9.878 ( -3.249 -5.142 24.759) 25.495 10.167 ( -0.316 -0.980 3.945) 4.077 10.326 ( -4.450 0.214 1.426) 4.678 11.545 ( -1.220 5.558 -8.166) 9.953 12.060 ( 15.029 4.693 0.167) 15.746 12.962 ( -3.669 -11.683 -6.104) 13.683 18.017 ( -0.432 -1.154 -0.724) 1.429 18.287 ( 0.287 1.054 -0.028) 1.093 18.369 ( 1.283 -0.319 -1.073) 1.702 19.571 ( 0.801 1.031 0.122) 1.311 19.654 ( 0.896 -0.216 -2.797) 2.945 20.244 ( -0.269 0.433 2.617) 2.667 40.361 ( -0.759 1.140 1.159) 1.794 40.538 ( -1.437 -0.975 -1.295) 2.166 40.743 ( 1.757 0.391 0.673) 1.922 62.566 ( 7.828 1.947 -15.157) 17.170 63.693 ( 0.156 13.897 -5.635) 14.997 64.877 ( -25.541 -22.632 33.329) 47.701 ======================= Grid point 27 (20/116) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -11.831 10.139 2.329) 15.755 2.023 ( -15.255 -2.817 6.139) 16.684 2.714 ( 12.843 9.918 1.010) 16.258 3.080 ( -5.438 -2.021 5.502) 7.996 3.706 ( -15.623 -8.424 -2.333) 17.902 3.834 ( -1.102 -5.479 1.955) 5.921 4.334 ( -3.217 2.446 -5.159) 6.553 4.757 ( 1.650 7.772 12.073) 14.453 5.369 ( 5.343 -2.261 -12.107) 13.426 6.046 ( 11.269 -1.451 -9.016) 14.505 6.514 ( -4.138 -4.521 8.619) 10.576 7.448 ( -2.547 3.993 3.999) 6.199 8.214 ( 4.427 0.776 -28.796) 29.144 9.471 ( -4.781 -1.970 10.698) 11.882 9.627 ( -3.006 -0.666 -2.481) 3.954 9.943 ( -4.133 -0.874 15.873) 16.425 10.168 ( -1.915 0.243 0.438) 1.980 10.264 ( -3.197 0.129 1.345) 3.471 11.500 ( -2.165 3.765 -8.708) 9.731 12.327 ( 6.065 3.545 6.936) 9.873 12.836 ( 7.399 -7.475 -5.726) 11.976 18.011 ( 0.993 -0.341 -0.147) 1.060 18.297 ( -0.158 0.730 0.261) 0.791 18.378 ( 1.069 -0.562 -0.725) 1.409 19.586 ( -0.277 0.562 0.197) 0.657 19.661 ( 2.276 -0.169 -1.470) 2.715 20.257 ( -0.605 0.201 2.305) 2.391 40.368 ( -0.764 0.937 1.617) 2.019 40.495 ( -1.307 -0.687 -2.463) 2.872 40.785 ( 1.944 0.295 1.718) 2.611 62.618 ( 8.503 1.263 -13.235) 15.782 63.748 ( -1.243 10.074 -8.795) 13.431 64.463 ( -26.443 -14.778 21.070) 36.899 ======================= Grid point 28 (21/116) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -17.951 4.155 -0.213) 18.427 1.746 ( -17.666 -2.378 0.719) 17.840 2.845 ( -7.580 -0.683 9.583) 12.237 3.076 ( -0.413 2.162 1.360) 2.587 3.262 ( -24.362 -3.442 -11.301) 27.075 3.828 ( 7.377 -3.943 -0.502) 8.379 4.298 ( -0.768 1.877 -2.536) 3.247 4.947 ( 2.750 5.885 12.229) 13.848 5.326 ( 2.754 -3.829 -10.471) 11.484 6.186 ( 12.209 0.909 -5.938) 13.607 6.463 ( -3.536 -3.749 5.980) 7.894 7.456 ( -3.425 2.083 4.222) 5.822 8.107 ( 2.453 0.366 -20.243) 20.394 9.440 ( -3.958 -0.703 5.108) 6.500 9.588 ( -0.864 -0.706 2.377) 2.626 9.910 ( -6.774 -1.419 3.300) 7.668 10.121 ( -2.745 1.052 -1.756) 3.424 10.257 ( -1.006 0.371 3.197) 3.372 11.438 ( -2.733 1.468 -4.909) 5.807 12.359 ( -4.932 -1.214 4.268) 6.634 13.018 ( 18.490 -0.148 -1.336) 18.539 18.039 ( 2.408 0.135 0.190) 2.419 18.299 ( -0.515 0.377 0.301) 0.706 18.384 ( 0.838 -0.475 -0.366) 1.031 19.577 ( -1.152 0.073 0.063) 1.156 19.704 ( 3.532 0.113 -0.323) 3.549 20.259 ( -0.992 0.044 1.645) 1.922 40.375 ( -0.673 0.726 1.587) 1.870 40.452 ( -1.285 -0.517 -2.304) 2.688 40.831 ( 2.044 0.181 1.493) 2.537 62.691 ( 8.633 0.558 -8.509) 12.135 63.727 ( -2.483 5.282 -9.264) 10.949 64.034 ( -26.165 -7.541 10.002) 29.009 ======================= Grid point 29 (22/116) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -20.128 0.000 0.000) 20.128 1.437 ( -18.989 0.000 0.000) 18.989 2.664 ( -34.026 0.000 0.000) 34.026 2.702 ( -14.513 0.000 0.000) 14.513 3.093 ( -3.143 0.000 0.000) 3.143 3.991 ( 13.190 -0.000 -0.000) 13.190 4.307 ( 1.975 -0.000 -0.000) 1.975 5.073 ( 2.269 -0.000 -0.000) 2.269 5.280 ( -0.206 0.000 0.000) 0.206 6.367 ( 11.652 -0.000 -0.000) 11.652 6.411 ( -2.883 0.000 0.000) 2.883 7.425 ( -3.949 0.000 0.000) 3.949 8.052 ( 0.358 -0.000 -0.000) 0.358 9.402 ( -2.361 0.000 0.000) 2.361 9.605 ( 0.525 -0.000 -0.000) 0.525 9.778 ( -7.519 0.000 0.000) 7.519 10.083 ( -2.124 0.000 0.000) 2.124 10.257 ( -0.706 0.000 0.000) 0.706 11.379 ( -3.019 0.000 0.000) 3.019 12.283 ( -4.717 0.000 0.000) 4.717 13.309 ( 16.457 -0.000 -0.000) 16.457 18.087 ( 3.097 -0.000 -0.000) 3.097 18.293 ( -0.380 0.000 0.000) 0.380 18.392 ( 0.570 -0.000 -0.000) 0.570 19.555 ( -1.548 0.000 0.000) 1.548 19.768 ( 4.252 -0.000 -0.000) 4.252 20.245 ( -1.480 0.000 0.000) 1.480 40.377 ( -0.492 0.000 0.000) 0.492 40.418 ( -1.244 0.000 0.000) 1.244 40.870 ( 1.879 -0.000 -0.000) 1.879 62.802 ( 8.457 -0.000 -0.000) 8.457 63.621 ( -24.018 0.000 0.000) 24.018 63.664 ( -3.058 0.000 0.000) 3.058 ======================= Grid point 34 (23/116) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 0.000 7.634 8.360) 11.321 1.694 ( 0.000 21.205 22.299) 30.772 2.436 ( 0.000 6.251 12.071) 13.594 3.260 ( 0.000 6.844 4.047) 7.951 3.755 ( 0.000 11.628 23.305) 26.044 3.995 ( 0.000 -5.702 7.589) 9.493 4.656 ( -0.000 2.390 -12.763) 12.985 4.772 ( 0.000 -6.755 7.865) 10.368 5.024 ( -0.000 5.174 -12.544) 13.569 5.841 ( -0.000 -12.542 -4.892) 13.463 6.718 ( 0.000 2.552 2.268) 3.414 7.387 ( 0.000 3.109 3.105) 4.394 8.355 ( -0.000 3.607 -33.969) 34.160 9.526 ( 0.000 -0.033 6.591) 6.591 9.707 ( 0.000 7.335 17.617) 19.083 10.101 ( 0.000 -14.834 18.941) 24.058 10.182 ( 0.000 -3.679 0.939) 3.797 10.422 ( 0.000 0.205 6.941) 6.944 11.337 ( 0.000 4.200 3.166) 5.260 11.749 ( -0.000 3.095 -17.017) 17.296 13.295 ( -0.000 -12.596 -8.625) 15.266 18.082 ( -0.000 -2.564 -1.575) 3.009 18.259 ( -0.000 1.732 -0.998) 1.999 18.329 ( -0.000 0.476 -1.610) 1.679 19.531 ( -0.000 1.120 -0.083) 1.123 19.652 ( -0.000 1.659 -4.932) 5.204 20.222 ( 0.000 0.690 3.242) 3.315 40.367 ( -0.000 1.883 -0.132) 1.888 40.594 ( 0.000 -1.099 4.022) 4.170 40.700 ( -0.000 -0.456 -4.252) 4.276 62.423 ( -0.000 2.518 -13.516) 13.748 63.544 ( -0.000 18.600 -0.175) 18.601 65.693 ( 0.000 -42.359 48.348) 64.279 ======================= Grid point 35 (24/116) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 12.100 5.775 6.051) 14.710 2.042 ( 0.167 20.382 21.083) 29.325 2.538 ( -4.312 6.014 9.074) 11.709 3.291 ( -2.200 1.246 -1.959) 3.198 3.849 ( -0.137 -5.598 8.087) 9.836 4.110 ( -1.377 5.795 13.752) 14.987 4.553 ( -5.561 4.841 -6.191) 9.628 4.751 ( -1.921 -5.461 7.409) 9.403 5.060 ( 7.179 5.226 -12.837) 15.609 5.736 ( 4.557 -11.639 -3.727) 13.043 6.724 ( -3.481 1.421 2.673) 4.613 7.434 ( 0.220 2.725 2.888) 3.977 8.189 ( 2.602 2.587 -30.600) 30.819 9.559 ( -0.818 0.013 5.183) 5.247 9.858 ( -2.260 10.095 3.625) 10.961 10.045 ( -5.379 -16.015 26.207) 31.180 10.169 ( -0.038 -1.344 3.401) 3.657 10.442 ( -2.154 -0.285 3.926) 4.487 11.481 ( 6.854 7.142 3.896) 10.638 11.679 ( 3.128 2.350 -16.019) 16.490 13.091 ( -2.692 -13.064 -8.661) 15.904 18.043 ( -0.747 -2.107 -1.281) 2.576 18.273 ( 0.361 1.518 -0.453) 1.625 18.330 ( 0.815 0.250 -1.228) 1.495 19.544 ( 0.533 0.918 -0.026) 1.062 19.638 ( 0.229 0.814 -3.475) 3.576 20.248 ( -0.023 0.496 2.742) 2.787 40.381 ( -0.361 1.568 0.438) 1.667 40.582 ( -0.969 -1.773 -0.582) 2.103 40.695 ( 0.957 0.523 0.047) 1.092 62.383 ( 3.038 1.667 -11.946) 12.439 63.708 ( -0.471 17.670 -2.084) 17.799 65.525 ( -11.735 -32.394 36.998) 50.556 ======================= Grid point 36 (25/116) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 14.546 5.072 4.478) 16.042 2.348 ( -0.583 14.424 20.157) 24.793 2.509 ( -9.914 7.299 -0.495) 12.322 3.197 ( -3.167 -5.405 -4.293) 7.594 3.860 ( 1.259 -4.440 5.784) 7.400 4.099 ( -8.304 -1.911 4.130) 9.469 4.507 ( -6.817 4.701 1.051) 8.347 4.751 ( -0.194 1.300 8.953) 9.049 5.136 ( 7.713 2.753 -13.938) 16.166 5.719 ( 7.953 -8.060 -4.131) 12.054 6.678 ( -5.265 -0.115 3.930) 6.571 7.485 ( 0.137 2.649 3.264) 4.206 8.072 ( 3.872 1.162 -25.107) 25.431 9.571 ( -1.401 -0.282 4.371) 4.599 9.807 ( -7.384 0.266 -2.576) 7.825 10.073 ( -3.310 -2.846 22.733) 23.149 10.192 ( -0.099 -0.734 5.746) 5.793 10.399 ( -4.025 -0.915 0.228) 4.134 11.559 ( -1.383 5.387 -10.068) 11.502 11.845 ( 17.222 5.425 2.607) 18.243 12.861 ( -3.813 -12.337 -7.561) 14.964 18.008 ( -0.555 -1.260 -0.767) 1.576 18.291 ( 0.432 1.138 -0.005) 1.217 18.340 ( 1.099 -0.151 -0.906) 1.432 19.566 ( 1.047 0.764 0.188) 1.310 19.627 ( 0.222 0.116 -2.293) 2.306 20.267 ( -0.108 0.307 2.051) 2.077 40.391 ( -0.570 1.155 1.017) 1.641 40.539 ( -1.252 -1.199 -2.046) 2.681 40.726 ( 1.512 0.384 1.264) 2.008 62.388 ( 5.142 1.020 -9.972) 11.266 63.816 ( -2.157 13.484 -3.459) 14.087 65.232 ( -18.835 -21.088 25.119) 37.821 ======================= Grid point 37 (26/116) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 0.718 4.850 2.618) 5.558 2.303 ( -16.186 -0.486 3.949) 16.668 2.634 ( 7.157 11.855 4.054) 14.429 3.085 ( 0.479 -6.261 -2.082) 6.615 3.825 ( -6.136 -3.510 0.277) 7.074 3.936 ( -10.737 -2.577 3.884) 11.705 4.407 ( -7.103 1.641 -1.583) 7.460 4.884 ( 1.837 5.689 13.035) 14.341 5.155 ( 6.356 -2.072 -14.848) 16.283 5.794 ( 10.998 -3.128 -3.344) 11.913 6.613 ( -5.395 -0.801 3.608) 6.539 7.523 ( -0.712 1.790 2.688) 3.307 8.003 ( 3.845 0.248 -15.421) 15.896 9.572 ( -1.681 -0.005 4.045) 4.380 9.667 ( -6.721 -1.329 -1.688) 7.056 10.122 ( -4.021 -0.271 12.834) 13.452 10.204 ( -2.864 0.817 0.659) 3.050 10.318 ( -3.109 -1.193 -0.299) 3.343 11.512 ( -1.743 2.745 -6.459) 7.231 12.236 ( 18.315 7.331 6.362) 20.729 12.651 ( -2.488 -10.343 -6.801) 12.626 17.994 ( 0.340 -0.447 -0.263) 0.620 18.306 ( 0.155 0.656 0.188) 0.700 18.350 ( 1.135 -0.348 -0.543) 1.306 19.593 ( 0.744 0.731 0.700) 1.256 19.619 ( 0.993 -0.408 -1.598) 1.925 20.277 ( -0.252 0.136 1.193) 1.227 40.398 ( -0.636 0.713 1.149) 1.494 40.496 ( -1.359 -0.633 -1.711) 2.275 40.764 ( 1.919 0.182 0.908) 2.131 62.435 ( 6.604 0.497 -6.433) 9.233 63.840 ( -3.843 6.946 -3.154) 8.542 64.868 ( -23.443 -9.942 12.411) 28.328 ======================= Grid point 38 (27/116) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( -14.233 0.000 0.000) 14.233 2.030 ( -17.920 0.000 0.000) 17.920 2.851 ( 8.547 -0.000 -0.000) 8.547 3.082 ( 2.133 -0.000 -0.000) 2.133 3.585 ( -19.647 0.000 0.000) 19.647 3.791 ( -5.654 0.000 0.000) 5.654 4.327 ( -2.998 0.000 0.000) 2.998 5.009 ( 0.683 -0.000 -0.000) 0.683 5.170 ( 6.876 -0.000 -0.000) 6.876 5.963 ( 12.578 -0.000 -0.000) 12.578 6.537 ( -4.858 0.000 0.000) 4.858 7.522 ( -1.845 0.000 0.000) 1.845 8.003 ( 2.773 -0.000 -0.000) 2.773 9.538 ( -6.216 0.000 0.000) 6.216 9.585 ( 0.233 -0.000 -0.000) 0.233 10.063 ( -9.321 0.000 0.000) 9.321 10.151 ( -1.538 0.000 0.000) 1.538 10.289 ( -1.242 0.000 0.000) 1.242 11.470 ( -2.356 0.000 0.000) 2.356 12.464 ( -6.105 0.000 0.000) 6.105 12.671 ( 22.021 -0.000 -0.000) 22.021 18.007 ( 1.508 -0.000 -0.000) 1.508 18.308 ( -0.275 0.000 0.000) 0.275 18.365 ( 1.073 -0.000 -0.000) 1.073 19.594 ( -0.831 0.000 0.000) 0.831 19.649 ( 3.002 -0.000 -0.000) 3.002 20.276 ( -0.509 0.000 0.000) 0.509 40.396 ( -0.628 0.000 0.000) 0.628 40.463 ( -1.459 0.000 0.000) 1.459 40.802 ( 2.182 -0.000 -0.000) 2.182 62.530 ( 7.767 -0.000 -0.000) 7.767 63.790 ( -4.472 0.000 0.000) 4.472 64.460 ( -26.087 0.000 0.000) 26.087 ======================= Grid point 45 (28/116) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 0.000 3.133 3.120) 4.421 2.374 ( 0.000 18.820 21.266) 28.398 2.702 ( 0.000 7.021 7.610) 10.355 3.269 ( -0.000 -4.680 -6.028) 7.631 3.822 ( 0.000 -6.273 4.227) 7.565 4.240 ( 0.000 3.542 3.130) 4.727 4.632 ( -0.000 5.209 0.329) 5.220 4.754 ( 0.000 -2.816 4.878) 5.632 4.989 ( -0.000 5.270 -7.340) 9.036 5.579 ( 0.000 -10.534 -0.608) 10.551 6.782 ( 0.000 1.473 1.314) 1.974 7.470 ( 0.000 1.492 3.747) 4.033 8.003 ( -0.000 1.756 -24.670) 24.733 9.593 ( 0.000 0.206 2.959) 2.967 9.954 ( -0.000 5.124 -3.809) 6.385 10.140 ( 0.000 -7.426 19.000) 20.399 10.193 ( 0.000 -2.809 12.541) 12.852 10.474 ( 0.000 -0.699 1.008) 1.227 11.506 ( 0.000 5.607 3.984) 6.879 11.586 ( -0.000 4.334 -13.208) 13.901 12.934 ( -0.000 -12.159 -8.452) 14.808 18.023 ( -0.000 -1.678 -0.976) 1.941 18.281 ( -0.000 1.329 -0.248) 1.352 18.319 ( -0.000 0.157 -0.830) 0.845 19.547 ( -0.000 0.584 0.010) 0.584 19.624 ( -0.000 0.623 -2.329) 2.411 20.268 ( 0.000 0.312 2.018) 2.042 40.401 ( 0.000 1.297 0.568) 1.416 40.562 ( -0.000 -1.596 -2.219) 2.733 40.699 ( 0.000 0.473 1.541) 1.612 62.303 ( -0.000 0.921 -8.291) 8.341 63.855 ( -0.000 15.114 -2.498) 15.319 65.558 ( 0.000 -24.846 25.972) 35.943 ======================= Grid point 46 (29/116) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 13.453 1.574 1.388) 13.616 2.649 ( -3.118 9.254 22.224) 24.275 2.742 ( -6.954 12.755 -3.178) 14.871 3.122 ( -2.368 -11.682 -7.594) 14.133 3.815 ( 2.213 -3.029 1.820) 4.169 4.216 ( -4.939 0.253 -0.622) 4.984 4.677 ( -4.150 4.462 3.694) 7.126 4.756 ( 2.117 -2.649 3.122) 4.609 5.018 ( 2.371 4.159 -6.016) 7.688 5.533 ( 4.393 -6.081 -0.401) 7.512 6.771 ( -3.328 0.565 1.150) 3.566 7.516 ( 0.673 0.990 3.704) 3.892 7.894 ( 2.136 0.636 -15.275) 15.436 9.604 ( -0.617 0.021 1.547) 1.665 9.908 ( -5.671 0.212 -1.288) 5.819 10.167 ( -0.205 -0.867 3.839) 3.941 10.275 ( -1.063 -1.301 16.031) 16.119 10.437 ( -2.812 -0.858 -2.987) 4.191 11.530 ( 1.635 1.534 -8.721) 9.005 11.693 ( 9.546 5.880 4.427) 12.054 12.767 ( -2.419 -8.245 -5.585) 10.248 18.002 ( -0.408 -0.828 -0.483) 1.042 18.294 ( 0.358 0.828 0.015) 0.902 18.320 ( 0.579 -0.107 -0.504) 0.775 19.557 ( 0.686 0.314 0.060) 0.757 19.616 ( -0.052 0.234 -1.176) 1.201 20.280 ( -0.020 0.150 1.073) 1.084 40.413 ( -0.253 0.776 0.631) 1.032 40.531 ( -0.656 -0.875 -1.609) 1.945 40.718 ( 0.788 0.214 0.991) 1.284 62.285 ( 2.396 0.411 -4.623) 5.224 63.939 ( -1.799 8.528 -1.951) 8.931 65.432 ( -9.644 -12.863 13.470) 20.973 ======================= Grid point 47 (30/116) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( 16.829 -0.000 -0.000) 16.829 2.563 ( -13.688 0.000 0.000) 13.688 2.773 ( -8.238 0.000 0.000) 8.238 2.987 ( 2.808 -0.000 -0.000) 2.808 3.845 ( 1.365 -0.000 -0.000) 1.365 4.101 ( -8.900 0.000 0.000) 8.900 4.564 ( -10.489 0.000 0.000) 10.489 4.882 ( 9.529 -0.000 -0.000) 9.529 5.027 ( -0.413 0.000 0.000) 0.413 5.607 ( 8.399 -0.000 -0.000) 8.399 6.708 ( -5.064 0.000 0.000) 5.064 7.544 ( 0.313 -0.000 -0.000) 0.313 7.890 ( 3.531 -0.000 -0.000) 3.531 9.597 ( -0.769 0.000 0.000) 0.769 9.786 ( -8.202 0.000 0.000) 8.202 10.175 ( -0.127 0.000 0.000) 0.127 10.326 ( -0.883 0.000 0.000) 0.883 10.329 ( -6.382 0.000 0.000) 6.382 11.520 ( -0.378 0.000 0.000) 0.378 11.975 ( 18.566 -0.000 -0.000) 18.566 12.647 ( -4.583 0.000 0.000) 4.583 17.990 ( -0.246 0.000 0.000) 0.246 18.305 ( 0.409 -0.000 -0.000) 0.409 18.330 ( 0.937 -0.000 -0.000) 0.937 19.576 ( 1.469 -0.000 -0.000) 1.469 19.610 ( -0.254 0.000 0.000) 0.254 20.284 ( -0.078 0.000 0.000) 0.078 40.414 ( -0.419 0.000 0.000) 0.419 40.507 ( -1.109 0.000 0.000) 1.109 40.741 ( 1.440 -0.000 -0.000) 1.440 62.327 ( 4.467 -0.000 -0.000) 4.467 63.928 ( -3.535 0.000 0.000) 3.535 65.196 ( -17.459 0.000 0.000) 17.459 ======================= Grid point 58 (31/116) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -0.000 0.000 0.000) 0.000 2.812 ( 0.000 -0.000 0.000) 0.000 2.937 ( -0.000 -0.000 -0.000) 0.000 2.965 ( -0.000 0.000 0.000) 0.000 3.784 ( -0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.688 ( -0.000 0.000 0.000) 0.000 4.792 ( 0.000 0.000 0.000) 0.000 5.003 ( -0.000 0.000 -0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 7.530 ( -0.000 0.000 -0.000) 0.000 7.824 ( 0.000 0.000 0.000) 0.000 9.614 ( 0.000 0.000 0.000) 0.000 9.955 ( -0.000 0.000 -0.000) 0.000 10.174 ( -0.000 0.000 0.000) 0.000 10.341 ( 0.000 -0.000 0.000) 0.000 10.441 ( -0.000 0.000 -0.000) 0.000 11.479 ( -0.000 0.000 -0.000) 0.000 11.670 ( -0.000 0.000 -0.000) 0.000 12.726 ( -0.000 0.000 0.000) 0.000 18.000 ( -0.000 0.000 0.000) 0.000 18.295 ( 0.000 0.000 0.000) 0.000 18.313 ( -0.000 0.000 0.000) 0.000 19.552 ( 0.000 0.000 0.000) 0.000 19.614 ( -0.000 0.000 -0.000) 0.000 20.285 ( 0.000 -0.000 0.000) 0.000 40.421 ( 0.000 0.000 0.000) 0.000 40.526 ( 0.000 0.000 0.000) 0.000 40.716 ( -0.000 0.000 -0.000) 0.000 62.253 ( 0.000 0.000 0.000) 0.000 63.990 ( -0.000 0.000 0.000) 0.000 65.494 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 116 (32/116) ======================= q-point: ( 0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.000 -0.000 24.834) 24.834 0.523 ( 0.000 -0.000 24.210) 24.210 1.569 ( 0.000 -0.000 70.992) 70.992 2.173 ( 0.000 -0.000 8.747) 8.747 2.979 ( 0.000 -0.000 8.390) 8.390 4.324 ( -0.000 0.000 -4.758) 4.758 4.764 ( 0.000 -0.000 14.557) 14.557 4.873 ( -0.000 0.000 -16.039) 16.039 5.110 ( -0.000 0.000 -8.712) 8.712 6.290 ( -0.000 0.000 -3.850) 3.850 6.626 ( -0.000 0.000 -3.472) 3.472 7.058 ( 0.000 -0.000 12.468) 12.468 8.920 ( -0.000 0.000 -35.683) 35.683 9.324 ( 0.000 -0.000 0.276) 0.276 9.433 ( 0.000 -0.000 6.143) 6.143 10.033 ( 0.000 -0.000 18.321) 18.321 10.267 ( 0.000 -0.000 3.563) 3.563 10.939 ( -0.000 0.000 -15.542) 15.542 11.456 ( 0.000 -0.000 4.380) 4.380 11.742 ( 0.000 -0.000 2.898) 2.898 13.911 ( -0.000 0.000 -7.702) 7.702 18.160 ( -0.000 0.000 -0.843) 0.843 18.178 ( -0.000 0.000 -0.054) 0.054 18.371 ( -0.000 0.000 -2.718) 2.718 19.467 ( -0.000 0.000 -0.222) 0.222 19.482 ( 0.000 -0.000 0.406) 0.406 20.126 ( 0.000 -0.000 4.327) 4.327 40.294 ( -0.000 0.000 -2.075) 2.075 40.470 ( 0.000 -0.000 5.859) 5.859 40.893 ( -0.000 0.000 -3.764) 3.764 62.517 ( -0.000 0.000 -12.528) 12.528 62.911 ( 0.000 -0.000 4.960) 4.960 68.046 ( 0.000 -0.000 1.458) 1.458 ======================= Grid point 117 (33/116) ======================= q-point: ( 0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 7.602 4.389 21.657) 23.369 0.792 ( 8.673 5.007 21.188) 23.436 2.026 ( 2.919 1.685 34.162) 34.328 2.413 ( 11.674 6.740 34.768) 37.289 3.069 ( 2.031 1.173 11.492) 11.729 4.267 ( -2.904 -1.677 -2.170) 3.994 4.746 ( -2.076 -1.198 -15.704) 15.886 4.822 ( -3.390 -1.957 12.031) 12.652 5.095 ( 5.574 3.218 -12.256) 13.843 6.256 ( -0.210 -0.121 -5.377) 5.382 6.637 ( 1.855 1.071 -1.385) 2.551 7.145 ( 0.392 0.226 9.836) 9.847 8.707 ( 2.865 1.654 -36.279) 36.429 9.328 ( -0.400 -0.231 5.619) 5.638 9.461 ( -1.419 -0.819 8.984) 9.132 10.141 ( -0.468 -0.270 14.562) 14.572 10.285 ( -1.041 -0.601 4.237) 4.404 10.631 ( -18.917 -10.922 6.756) 22.864 11.348 ( -3.416 -1.972 5.835) 7.043 11.841 ( 4.270 2.465 -8.415) 9.753 13.771 ( -6.393 -3.691 -7.509) 10.530 18.160 ( -0.557 -0.322 -0.791) 1.019 18.207 ( 2.508 1.448 -2.938) 4.126 18.353 ( 0.468 0.270 -2.951) 3.000 19.482 ( 0.793 0.458 -0.097) 0.921 19.570 ( 6.730 3.886 -6.040) 9.842 20.155 ( -0.209 -0.121 5.050) 5.055 40.297 ( 0.966 0.557 -1.248) 1.673 40.515 ( 0.385 0.222 6.099) 6.115 40.839 ( -1.915 -1.106 -4.734) 5.225 62.478 ( 4.191 2.420 -13.723) 14.552 62.997 ( 5.163 2.981 2.528) 6.475 67.180 ( -65.824 -38.004 51.228) 91.659 ======================= Grid point 118 (34/116) ======================= q-point: ( 0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 10.111 5.838 15.820) 19.661 1.164 ( 14.556 8.404 19.024) 25.385 2.211 ( 1.565 0.904 13.627) 13.747 2.943 ( 10.783 6.225 28.426) 31.033 3.238 ( 5.346 3.086 21.879) 22.733 4.185 ( -3.849 -2.222 1.276) 4.624 4.573 ( -3.525 -2.035 -16.121) 16.627 4.785 ( -6.991 -4.036 10.234) 13.035 5.176 ( 9.457 5.460 -13.336) 17.237 6.206 ( -0.284 -0.164 -8.286) 8.293 6.670 ( 0.823 0.475 2.096) 2.301 7.198 ( -0.463 -0.267 6.589) 6.610 8.557 ( 5.400 3.118 -35.204) 35.752 9.392 ( 1.303 0.753 9.642) 9.759 9.493 ( -1.860 -1.074 10.480) 10.698 10.193 ( -2.961 -1.710 7.109) 7.889 10.260 ( -5.632 -3.252 7.598) 10.002 10.351 ( -11.760 -6.790 15.986) 20.975 11.376 ( 2.999 1.731 0.506) 3.499 11.853 ( 4.141 2.391 -11.047) 12.038 13.560 ( -8.061 -4.654 -7.984) 12.263 18.124 ( -1.907 -1.101 -1.444) 2.633 18.232 ( 1.519 0.877 -1.853) 2.552 18.356 ( 1.352 0.780 -2.650) 3.076 19.504 ( 1.250 0.722 -0.167) 1.453 19.640 ( 3.951 2.281 -6.920) 8.289 20.186 ( -0.044 -0.026 4.834) 4.834 40.311 ( 0.720 0.415 -0.130) 0.841 40.562 ( -0.112 -0.064 6.015) 6.016 40.765 ( -1.283 -0.741 -5.557) 5.751 62.498 ( 6.460 3.730 -15.351) 17.068 63.150 ( 7.875 4.547 -0.351) 9.100 66.265 ( -53.859 -31.096 60.289) 86.617 ======================= Grid point 119 (35/116) ======================= q-point: ( 0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 5.675 3.277 10.630) 12.488 1.658 ( 17.215 9.939 20.859) 28.814 2.288 ( 0.064 0.037 3.720) 3.721 3.139 ( -0.646 -0.373 8.642) 8.675 3.613 ( 8.924 5.152 27.490) 29.358 4.145 ( -2.130 -1.230 7.267) 7.672 4.398 ( -2.724 -1.573 -13.379) 13.743 4.655 ( -9.927 -5.731 5.070) 12.534 5.302 ( 9.988 5.766 -13.365) 17.653 6.134 ( 0.159 0.092 -11.631) 11.632 6.696 ( -1.227 -0.709 6.435) 6.589 7.225 ( -0.204 -0.118 4.586) 4.592 8.453 ( 6.194 3.576 -33.979) 34.723 9.493 ( 2.392 1.381 6.144) 6.736 9.516 ( -3.376 -1.949 13.028) 13.598 10.060 ( -10.335 -5.967 11.149) 16.332 10.239 ( -3.488 -2.014 10.479) 11.226 10.291 ( -3.739 -2.159 6.423) 7.739 11.440 ( 3.166 1.828 -4.491) 5.791 11.920 ( 8.698 5.022 -7.285) 12.407 13.324 ( -8.662 -5.001 -7.626) 12.577 18.070 ( -1.946 -1.123 -1.359) 2.626 18.253 ( 1.176 0.679 -0.659) 1.510 18.370 ( 1.408 0.813 -2.078) 2.639 19.532 ( 1.398 0.807 -0.160) 1.622 19.660 ( 1.941 1.121 -5.256) 5.714 20.216 ( -0.084 -0.048 4.276) 4.277 40.325 ( 0.303 0.175 0.949) 1.011 40.576 ( -1.649 -0.952 2.986) 3.542 40.728 ( 0.909 0.525 -3.253) 3.418 62.544 ( 7.528 4.346 -16.273) 18.449 63.315 ( 8.543 4.933 -4.541) 10.860 65.606 ( -43.002 -24.827 51.146) 71.285 ======================= Grid point 120 (36/116) ======================= q-point: ( 0.50 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 1.113 0.642 5.998) 6.134 2.067 ( -1.448 -0.836 24.944) 25.000 2.333 ( 12.480 7.205 -8.455) 16.708 3.119 ( -5.524 -3.189 7.784) 10.064 3.864 ( 0.414 0.239 13.675) 13.684 4.121 ( -6.109 -3.527 4.530) 8.383 4.351 ( 0.666 0.385 -3.983) 4.057 4.452 ( -5.199 -3.002 2.092) 6.358 5.408 ( 7.667 4.427 -13.071) 15.787 6.077 ( 2.707 1.563 -12.914) 13.287 6.699 ( -3.252 -1.878 8.731) 9.505 7.260 ( 0.487 0.281 5.095) 5.126 8.355 ( 5.306 3.063 -32.889) 33.455 9.507 ( -3.367 -1.944 7.056) 8.057 9.564 ( -0.350 -0.202 6.285) 6.298 9.967 ( -6.151 -3.551 14.957) 16.558 10.228 ( -4.484 -2.589 9.957) 11.223 10.240 ( -2.435 -1.406 0.052) 2.813 11.442 ( 1.663 0.960 -9.158) 9.357 12.126 ( 11.362 6.560 0.424) 13.126 13.104 ( -6.457 -3.728 -6.761) 10.064 18.031 ( -0.860 -0.496 -0.767) 1.255 18.272 ( 0.733 0.423 -0.041) 0.847 18.386 ( 1.108 0.640 -1.520) 1.986 19.559 ( 1.074 0.620 -0.042) 1.240 19.664 ( 1.427 0.824 -3.515) 3.882 20.238 ( -0.361 -0.208 3.828) 3.850 40.337 ( -0.074 -0.043 1.801) 1.803 40.541 ( -1.788 -1.033 -1.010) 2.299 40.751 ( 1.718 0.992 0.356) 2.016 62.603 ( 7.931 4.579 -16.051) 18.479 63.445 ( 7.783 4.493 -9.900) 13.370 65.058 ( -36.557 -21.106 39.683) 57.936 ======================= Grid point 121 (37/116) ======================= q-point: (-0.40 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( -3.920 -2.263 2.198) 5.032 1.941 ( -13.201 -7.622 4.370) 15.858 2.672 ( 12.294 7.098 5.840) 15.351 3.035 ( -6.821 -3.938 10.016) 12.742 3.712 ( -19.276 -11.129 -2.033) 22.350 4.045 ( -1.350 -0.779 0.454) 1.624 4.199 ( -2.080 -1.201 -5.958) 6.424 4.623 ( 7.641 4.412 11.848) 14.772 5.446 ( 3.772 2.178 -12.703) 13.430 6.090 ( 6.412 3.702 -12.560) 14.580 6.675 ( -4.227 -2.441 8.577) 9.869 7.310 ( 0.180 0.104 6.865) 6.868 8.239 ( 3.684 2.127 -29.938) 30.239 9.466 ( -3.527 -2.036 3.849) 5.603 9.576 ( -1.984 -1.146 6.351) 6.751 9.967 ( -3.200 -1.848 10.526) 11.155 10.139 ( -4.352 -2.513 -1.635) 5.285 10.233 ( -1.963 -1.134 7.480) 7.816 11.406 ( 1.066 0.616 -9.558) 9.637 12.338 ( 4.272 2.467 5.100) 7.095 13.009 ( 3.241 1.871 -5.441) 6.604 18.026 ( 0.720 0.416 -0.086) 0.836 18.282 ( 0.201 0.116 0.266) 0.353 18.397 ( 0.716 0.413 -1.136) 1.405 19.572 ( 0.078 0.045 -0.078) 0.120 19.684 ( 2.186 1.262 -1.874) 3.144 20.251 ( -0.751 -0.434 3.434) 3.541 40.347 ( -0.288 -0.166 2.391) 2.414 40.494 ( -1.401 -0.809 -2.382) 2.879 40.797 ( 1.755 1.013 1.585) 2.573 62.672 ( 7.904 4.563 -14.188) 16.870 63.511 ( 6.010 3.470 -15.451) 16.938 64.548 ( -32.064 -18.512 29.009) 47.036 ======================= Grid point 122 (38/116) ======================= q-point: (-0.30 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -8.711 -5.029 0.208) 10.061 1.634 ( -15.731 -9.082 -0.725) 18.179 2.762 ( -9.014 -5.205 10.969) 15.122 3.040 ( -0.132 -0.076 6.951) 6.953 3.128 ( -27.276 -15.748 -11.356) 33.480 4.049 ( 3.729 2.153 -4.251) 6.051 4.203 ( 2.907 1.678 0.150) 3.360 4.862 ( 6.087 3.514 13.472) 15.195 5.403 ( 0.082 0.047 -12.130) 12.130 6.171 ( 8.342 4.816 -12.341) 15.655 6.639 ( -3.718 -2.147 6.991) 8.204 7.352 ( -1.065 -0.615 7.807) 7.903 8.120 ( 1.780 1.027 -21.797) 21.894 9.417 ( -2.280 -1.316 0.794) 2.749 9.583 ( -2.069 -1.194 9.684) 9.974 9.897 ( -4.628 -2.672 -7.908) 9.545 10.075 ( -2.399 -1.385 5.726) 6.361 10.245 ( -1.213 -0.700 5.636) 5.808 11.364 ( 0.255 0.147 -7.123) 7.129 12.351 ( -4.160 -2.402 2.979) 5.653 13.178 ( 12.566 7.255 -1.609) 14.599 18.059 ( 2.135 1.232 0.411) 2.499 18.285 ( -0.137 -0.079 0.406) 0.436 18.402 ( 0.396 0.229 -0.985) 1.086 19.562 ( -0.813 -0.469 -0.118) 0.946 19.734 ( 3.149 1.818 -0.639) 3.692 20.251 ( -1.191 -0.688 2.720) 3.048 40.357 ( -0.326 -0.188 2.832) 2.857 40.449 ( -1.233 -0.712 -2.477) 2.857 40.845 ( 1.717 0.991 1.451) 2.457 62.757 ( 7.585 4.379 -9.707) 13.074 63.486 ( 2.038 1.177 -19.050) 19.195 64.075 ( -26.351 -15.214 20.517) 36.699 ======================= Grid point 123 (39/116) ======================= q-point: (-0.20 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -12.866 -7.428 0.050) 14.856 1.263 ( -17.523 -10.117 -2.528) 20.391 2.381 ( -33.180 -19.157 -5.745) 38.742 2.566 ( -14.208 -8.203 9.851) 19.136 3.062 ( -3.175 -1.833 4.281) 5.636 4.148 ( 8.251 4.764 -7.736) 12.272 4.306 ( 4.380 2.529 6.673) 8.373 5.052 ( 3.427 1.979 11.493) 12.155 5.295 ( -2.391 -1.380 -11.687) 12.008 6.259 ( 6.587 3.803 -11.251) 13.580 6.624 ( -0.812 -0.469 4.191) 4.294 7.359 ( -2.168 -1.251 3.105) 3.988 8.054 ( -0.064 -0.037 1.339) 1.341 9.381 ( -1.116 -0.644 -0.771) 1.501 9.617 ( -0.497 -0.287 4.107) 4.147 9.711 ( -5.158 -2.978 -8.616) 10.474 10.075 ( -1.721 -0.993 6.049) 6.367 10.251 ( -0.767 -0.443 2.326) 2.489 11.321 ( -0.736 -0.425 -4.064) 4.152 12.259 ( -4.212 -2.432 -1.453) 5.076 13.449 ( 11.898 6.869 -0.158) 13.740 18.115 ( 2.484 1.434 0.383) 2.894 18.286 ( 0.190 0.110 0.342) 0.406 18.401 ( 0.195 0.113 -1.168) 1.190 19.538 ( -1.279 -0.738 -0.064) 1.478 19.807 ( 3.815 2.202 -0.471) 4.430 20.233 ( -1.714 -0.989 0.730) 2.109 40.371 ( -0.286 -0.165 3.143) 3.160 40.410 ( -1.071 -0.618 -1.526) 1.964 40.886 ( 1.463 0.844 -0.178) 1.698 62.873 ( 7.033 4.061 -3.520) 8.851 63.317 ( -8.103 -4.678 -11.867) 15.111 63.748 ( -13.537 -7.816 17.498) 23.464 ======================= Grid point 124 (40/116) ======================= q-point: (-0.10 0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -15.892 -9.175 1.107) 18.384 0.838 ( -19.824 -11.445 -3.480) 23.154 1.696 ( -31.685 -18.293 18.589) 41.038 2.324 ( -13.519 -7.805 10.729) 18.942 3.002 ( -4.207 -2.429 4.147) 6.387 4.265 ( 7.313 4.222 -9.281) 12.548 4.469 ( 4.503 2.600 11.487) 12.609 5.132 ( -1.774 -1.024 -5.448) 5.821 5.175 ( -0.657 -0.379 -1.251) 1.463 6.298 ( 3.027 1.747 -7.122) 7.933 6.660 ( 2.577 1.488 -0.667) 3.050 7.258 ( -5.529 -3.192 -10.245) 12.072 8.262 ( 6.204 3.582 54.222) 54.693 9.355 ( -0.082 -0.047 -4.862) 4.862 9.449 ( -3.658 -2.112 -22.167) 22.566 9.744 ( -0.009 -0.005 18.620) 18.620 10.089 ( -0.190 -0.110 7.257) 7.261 10.247 ( -0.430 -0.248 0.958) 1.079 11.278 ( -1.171 -0.676 -2.302) 2.670 12.153 ( -2.913 -1.682 -7.783) 8.478 13.667 ( 8.374 4.835 -0.324) 9.675 18.158 ( 1.229 0.710 -0.075) 1.422 18.300 ( 1.039 0.600 -1.039) 1.588 18.393 ( 0.022 0.013 -1.886) 1.886 19.509 ( -1.325 -0.765 0.004) 1.531 19.875 ( 3.077 1.776 -4.870) 6.029 20.175 ( -2.932 -1.693 -3.851) 5.127 40.370 ( -0.770 -0.444 -1.181) 1.478 40.401 ( -0.298 -0.172 4.451) 4.465 40.901 ( 0.922 0.532 -3.146) 3.322 62.899 ( -1.838 -1.061 -20.013) 20.125 63.080 ( -9.151 -5.283 6.688) 12.505 63.929 ( 11.454 6.613 78.096) 79.208 ======================= Grid point 127 (41/116) ======================= q-point: ( 0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 5.509 20.645) 21.367 0.922 ( 0.000 8.037 23.966) 25.278 2.188 ( 0.000 1.976 16.469) 16.587 2.712 ( 0.000 12.063 46.366) 47.909 3.169 ( 0.000 3.992 16.797) 17.265 4.255 ( 0.000 -4.437 0.505) 4.466 4.655 ( -0.000 1.934 -18.081) 18.184 4.921 ( 0.000 -3.604 13.467) 13.941 4.966 ( -0.000 3.026 -16.541) 16.816 6.201 ( -0.000 -3.428 -5.729) 6.676 6.633 ( 0.000 0.970 2.325) 2.519 7.225 ( 0.000 2.258 8.306) 8.607 8.456 ( -0.000 2.701 -36.168) 36.269 9.366 ( 0.000 3.716 2.776) 4.639 9.520 ( 0.000 -0.881 8.820) 8.864 10.222 ( 0.000 -2.001 10.973) 11.154 10.328 ( 0.000 -0.031 6.243) 6.243 10.663 ( 0.000 -9.988 -2.072) 10.201 11.357 ( 0.000 -7.354 3.985) 8.365 11.787 ( -0.000 -0.123 -4.711) 4.713 13.711 ( -0.000 -6.165 -10.645) 12.302 18.160 ( -0.000 -0.302 -0.843) 0.896 18.188 ( -0.000 2.319 -2.211) 3.204 18.329 ( -0.000 0.060 -2.968) 2.968 19.485 ( -0.000 1.130 -0.083) 1.133 19.536 ( -0.000 5.288 -3.429) 6.302 20.191 ( 0.000 -0.427 5.679) 5.695 40.296 ( -0.000 1.572 -0.275) 1.596 40.556 ( 0.000 0.564 5.815) 5.843 40.805 ( -0.000 -2.301 -5.252) 5.734 62.384 ( -0.000 3.108 -12.445) 12.827 63.016 ( -0.000 7.340 0.401) 7.351 67.452 ( 0.000 -57.489 31.318) 65.466 ======================= Grid point 128 (42/116) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 8.114 7.395 17.622) 20.762 1.211 ( 4.716 11.377 21.260) 24.569 2.312 ( -0.225 2.603 13.587) 13.836 3.083 ( 2.498 5.967 22.705) 23.608 3.406 ( 2.660 9.131 31.310) 32.722 4.204 ( -1.310 -5.772 3.376) 6.814 4.517 ( -3.978 1.890 -17.420) 17.968 4.916 ( -3.348 -4.093 7.502) 9.179 4.970 ( 6.991 3.757 -13.425) 15.595 6.123 ( 0.759 -5.217 -7.068) 8.817 6.673 ( 0.834 0.360 4.360) 4.453 7.281 ( -1.694 2.582 5.870) 6.633 8.279 ( 3.549 3.485 -33.798) 34.162 9.439 ( 0.740 5.951 2.775) 6.607 9.571 ( -0.527 -0.363 9.120) 9.143 10.246 ( -1.111 -3.432 6.091) 7.079 10.347 ( -3.215 -0.974 6.546) 7.358 10.527 ( -6.423 -9.285 9.383) 14.680 11.340 ( 2.067 -0.806 -0.610) 2.301 11.751 ( 1.841 -1.701 -6.362) 6.838 13.539 ( -3.939 -6.845 -11.311) 13.795 18.131 ( -1.433 -1.437 -1.425) 2.480 18.209 ( 1.270 2.028 -1.753) 2.966 18.322 ( 1.105 0.588 -2.515) 2.809 19.499 ( 0.435 1.269 -0.081) 1.344 19.578 ( 2.298 3.623 -4.480) 6.203 20.223 ( -0.231 -0.481 5.588) 5.613 40.315 ( 0.242 1.503 0.628) 1.647 40.601 ( 0.122 0.284 5.406) 5.415 40.736 ( -1.030 -1.945 -5.447) 5.875 62.359 ( 3.197 3.372 -12.401) 13.243 63.123 ( 3.153 10.330 -2.378) 11.059 66.908 ( -28.476 -48.429 40.148) 69.052 ======================= Grid point 129 (43/116) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 3.264 9.279 13.761) 16.915 1.607 ( 14.930 12.154 16.855) 25.588 2.384 ( -3.975 0.665 11.154) 11.860 3.222 ( -1.082 0.908 10.056) 10.155 3.757 ( 3.275 7.260 26.642) 27.807 4.181 ( 0.887 -4.641 8.015) 9.304 4.357 ( -4.316 1.725 -13.085) 13.886 4.813 ( -9.704 -6.031 7.728) 13.794 5.071 ( 11.536 5.956 -17.249) 21.588 6.033 ( 0.965 -4.507 -9.821) 10.848 6.715 ( 0.668 -2.422 6.966) 7.405 7.308 ( -2.428 3.616 4.500) 6.262 8.171 ( 5.439 3.241 -30.225) 30.881 9.517 ( 0.313 4.786 1.379) 4.991 9.616 ( -1.218 0.988 7.202) 7.371 10.195 ( -5.175 -4.357 5.668) 8.825 10.304 ( -3.580 -4.767 8.442) 10.335 10.440 ( -6.187 -5.047 12.983) 15.241 11.380 ( 2.683 4.293 -7.582) 9.117 11.776 ( 7.730 0.180 -2.885) 8.253 13.317 ( -5.538 -7.363 -11.036) 14.376 18.078 ( -1.755 -1.636 -1.476) 2.817 18.238 ( 1.237 1.540 -0.753) 2.114 18.337 ( 1.650 0.748 -2.124) 2.792 19.522 ( 0.935 1.286 -0.080) 1.592 19.608 ( 1.930 1.958 -4.325) 5.124 20.250 ( -0.324 -0.475 4.999) 5.032 40.337 ( 0.065 1.067 1.580) 1.908 40.609 ( -1.973 -1.663 1.058) 2.788 40.698 ( 1.201 0.536 -1.641) 2.104 62.377 ( 5.279 3.345 -12.364) 13.854 63.259 ( 3.869 11.713 -6.033) 13.732 66.265 ( -33.947 -37.803 40.939) 65.249 ======================= Grid point 130 (44/116) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( -3.259 9.840 8.842) 13.625 2.101 ( 19.444 11.322 9.726) 24.513 2.328 ( -9.919 -2.743 10.129) 14.440 3.229 ( -4.113 -1.873 7.375) 8.649 3.940 ( -0.114 -1.129 11.988) 12.042 4.182 ( -3.439 -5.431 0.353) 6.438 4.319 ( 1.558 1.570 5.472) 5.902 4.619 ( -11.814 -0.497 3.875) 12.443 5.195 ( 10.888 4.916 -16.957) 20.742 5.953 ( 2.425 -1.658 -11.933) 12.289 6.736 ( -0.241 -5.849 9.162) 10.872 7.341 ( -1.956 4.866 4.457) 6.883 8.097 ( 5.108 2.285 -25.410) 26.019 9.544 ( -1.492 2.174 -0.518) 2.687 9.638 ( -1.828 0.847 3.665) 4.182 10.120 ( -5.630 -3.940 11.597) 13.480 10.256 ( -2.919 -3.592 2.875) 5.449 10.381 ( -6.079 -3.853 11.552) 13.611 11.381 ( 0.477 4.745 -10.884) 11.883 11.982 ( 13.926 4.475 2.817) 14.896 13.086 ( -5.055 -7.447 -10.429) 13.775 18.032 ( -1.005 -1.125 -0.999) 1.809 18.266 ( 0.854 1.120 -0.061) 1.409 18.357 ( 1.606 0.551 -1.730) 2.424 19.550 ( 1.049 1.206 0.013) 1.598 19.623 ( 1.595 1.018 -3.409) 3.899 20.270 ( -0.440 -0.526 4.167) 4.223 40.357 ( -0.242 0.600 2.406) 2.492 40.551 ( -2.062 -1.494 -1.949) 3.206 40.735 ( 1.898 0.961 0.909) 2.314 62.424 ( 6.613 3.210 -11.327) 13.503 63.372 ( 2.855 11.779 -10.125) 15.792 65.654 ( -33.851 -30.690 35.547) 57.890 ======================= Grid point 131 (45/116) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -8.913 8.160 4.255) 12.812 2.114 ( -12.761 -4.050 -1.402) 13.462 2.585 ( 15.045 7.695 14.080) 21.996 3.175 ( -5.729 -2.735 7.991) 10.206 3.890 ( -10.232 -9.458 1.788) 14.048 4.007 ( -7.163 -10.448 1.177) 12.723 4.262 ( -5.122 1.239 -1.737) 5.549 4.676 ( 3.011 9.046 12.555) 15.765 5.272 ( 7.883 2.440 -16.263) 18.237 5.936 ( 5.625 2.430 -12.994) 14.367 6.720 ( -1.377 -7.938 9.276) 12.286 7.391 ( -1.471 4.695 4.438) 6.626 8.040 ( 3.530 1.321 -16.591) 17.014 9.507 ( -3.085 0.952 -2.736) 4.232 9.631 ( -1.299 -1.020 3.136) 3.544 10.077 ( -6.036 -2.596 7.749) 10.160 10.176 ( -3.245 -1.620 -1.161) 3.809 10.336 ( -4.302 -3.589 10.362) 11.780 11.359 ( -0.268 4.499 -8.123) 9.289 12.285 ( 11.259 5.227 5.683) 13.652 12.906 ( 0.794 -5.236 -9.965) 11.285 18.015 ( 0.408 -0.314 -0.418) 0.663 18.285 ( 0.291 0.743 0.264) 0.840 18.374 ( 1.283 0.224 -1.399) 1.911 19.572 ( 0.304 0.839 -0.129) 0.902 19.642 ( 2.288 0.834 -2.068) 3.195 20.281 ( -0.645 -0.625 3.104) 3.231 40.373 ( -0.506 0.242 2.955) 3.007 40.496 ( -1.648 -1.008 -2.074) 2.835 40.781 ( 2.077 0.900 0.685) 2.365 62.501 ( 7.481 3.052 -8.195) 11.508 63.430 ( 0.981 10.971 -13.594) 17.497 65.066 ( -32.419 -25.930 28.152) 50.159 ======================= Grid point 132 (46/116) ======================= q-point: (-0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( -13.369 4.632 2.032) 14.294 1.820 ( -16.255 -5.509 -1.439) 17.223 2.853 ( 0.842 1.341 2.341) 2.827 3.128 ( -3.692 -1.017 10.309) 10.997 3.435 ( -26.809 -14.972 5.295) 31.159 3.903 ( 3.882 -5.685 -5.877) 9.052 4.244 ( -1.177 3.413 2.708) 4.513 4.910 ( 4.649 6.633 12.874) 15.210 5.276 ( 4.133 0.146 -14.579) 15.154 6.002 ( 8.090 6.583 -14.081) 17.523 6.672 ( -1.648 -8.650 7.652) 11.666 7.427 ( -1.880 3.105 2.271) 4.282 8.030 ( 1.846 0.611 -0.014) 1.944 9.442 ( -2.758 0.485 -3.865) 4.773 9.623 ( -0.214 -1.474 1.200) 1.913 9.936 ( -8.295 -1.957 -4.458) 9.618 10.145 ( -2.152 -1.411 6.203) 6.715 10.305 ( -2.640 -2.430 5.088) 6.226 11.349 ( -1.160 3.925 -3.608) 5.456 12.398 ( -2.662 -1.167 0.387) 2.932 12.978 ( 15.311 2.623 -4.522) 16.179 18.034 ( 1.967 0.419 -0.033) 2.012 18.292 ( -0.236 0.429 0.308) 0.578 18.384 ( 0.894 0.006 -1.221) 1.514 19.572 ( -0.661 0.270 -0.348) 0.795 19.688 ( 3.335 1.091 -0.899) 3.623 20.277 ( -0.998 -0.749 1.526) 1.971 40.385 ( -0.555 -0.047 3.073) 3.123 40.451 ( -1.440 -0.711 -1.347) 2.096 40.826 ( 2.125 0.812 -0.332) 2.299 62.620 ( 8.034 2.948 -1.849) 8.756 63.427 ( -1.462 9.566 -14.555) 17.479 64.506 ( -29.164 -21.900 22.023) 42.604 ======================= Grid point 133 (47/116) ======================= q-point: (-0.20 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( -16.715 0.323 2.129) 16.853 1.478 ( -18.556 -5.239 -0.700) 19.294 2.602 ( -19.840 -5.658 -14.873) 25.433 2.972 ( -25.163 -10.893 26.109) 37.862 3.147 ( -3.996 -2.374 8.791) 9.944 3.958 ( 10.632 0.829 -7.654) 13.127 4.318 ( 3.076 1.696 7.457) 8.242 5.077 ( 3.259 0.294 2.550) 4.149 5.234 ( -0.002 2.290 -6.893) 7.263 6.115 ( 7.768 9.368 -14.072) 18.604 6.621 ( -0.110 -7.949 5.831) 9.859 7.403 ( -3.580 0.677 -2.524) 4.433 8.148 ( 2.491 0.491 26.500) 26.622 9.375 ( -1.489 0.385 -7.841) 7.990 9.574 ( -2.549 -1.382 -10.082) 10.491 9.795 ( -4.656 -0.360 4.674) 6.607 10.137 ( -2.197 -2.356 6.492) 7.247 10.273 ( -1.301 -1.405 0.489) 1.976 11.340 ( -2.482 3.109 -0.385) 3.996 12.284 ( -4.981 -2.179 -6.097) 8.170 13.267 ( 16.173 4.113 -1.442) 16.750 18.081 ( 2.942 0.657 -0.140) 3.018 18.291 ( -0.375 0.202 0.005) 0.426 18.387 ( 0.482 0.092 -1.244) 1.337 19.554 ( -1.262 -0.087 -0.278) 1.296 19.753 ( 3.903 1.171 -0.980) 4.191 20.251 ( -1.701 -0.902 -0.954) 2.149 40.390 ( -0.502 -0.815 0.931) 1.335 40.425 ( -1.132 -0.049 2.040) 2.333 40.856 ( 1.789 0.606 -2.348) 3.013 62.785 ( 7.053 2.969 2.926) 8.193 63.376 ( -5.120 6.578 -6.084) 10.320 64.063 ( -18.934 -15.742 23.852) 34.282 ======================= Grid point 134 (48/116) ======================= q-point: (-0.10 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( -18.422 -1.389 5.038) 19.149 1.119 ( -21.305 -3.217 2.501) 21.691 2.133 ( -22.627 -4.819 4.401) 23.549 2.677 ( -22.974 -6.973 25.332) 34.902 3.097 ( -5.133 -2.819 7.559) 9.562 4.104 ( 9.675 3.174 -6.834) 12.263 4.467 ( 6.306 -0.325 11.287) 12.933 5.027 ( 0.839 -5.193 -13.603) 14.585 5.248 ( -3.083 5.294 1.537) 6.316 6.219 ( 4.551 8.298 -10.794) 14.355 6.614 ( 2.686 -3.976 2.962) 5.639 7.291 ( -6.279 -2.202 -3.503) 7.520 8.521 ( 9.733 1.094 54.096) 54.976 9.248 ( -2.264 0.418 -25.993) 26.095 9.441 ( -4.169 -0.888 -1.416) 4.491 9.842 ( 1.601 1.475 11.404) 11.610 10.124 ( -0.555 -3.144 5.962) 6.762 10.252 ( -0.195 -0.892 0.427) 1.008 11.320 ( -3.516 2.913 0.575) 4.602 12.137 ( -4.338 -0.562 -11.072) 11.904 13.521 ( 12.590 2.230 -2.049) 12.949 18.129 ( 2.576 0.198 -0.665) 2.668 18.285 ( -0.021 -0.083 -1.146) 1.150 18.384 ( -0.049 0.561 -1.598) 1.694 19.528 ( -1.553 -0.227 -0.171) 1.579 19.806 ( 2.723 0.672 -4.460) 5.269 20.189 ( -2.940 -0.929 -2.931) 4.254 40.367 ( -0.777 -1.186 -1.075) 1.779 40.441 ( -0.374 0.074 5.333) 5.346 40.860 ( 1.134 0.344 -4.819) 4.963 62.834 ( -2.215 2.572 -12.909) 13.348 63.271 ( -12.201 -2.467 7.536) 14.551 64.202 ( 17.865 -0.571 65.879) 68.261 ======================= Grid point 138 (49/116) ======================= q-point: ( 0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 0.000 4.325 15.369) 15.966 1.467 ( 0.000 16.861 20.942) 26.886 2.442 ( 0.000 4.327 13.801) 14.464 3.231 ( 0.000 2.897 13.737) 14.039 3.710 ( 0.000 11.079 31.867) 33.738 4.175 ( 0.000 -7.764 4.869) 9.164 4.479 ( -0.000 4.499 -15.938) 16.561 4.792 ( -0.000 4.282 -18.417) 18.908 4.998 ( 0.000 -5.372 10.970) 12.215 6.006 ( -0.000 -8.694 -5.303) 10.184 6.709 ( 0.000 1.139 5.090) 5.216 7.354 ( 0.000 2.714 4.153) 4.961 8.068 ( -0.000 3.885 -29.991) 30.241 9.513 ( -0.000 7.225 1.330) 7.347 9.636 ( 0.000 1.844 7.086) 7.321 10.255 ( 0.000 -4.143 4.739) 6.295 10.408 ( 0.000 -1.911 5.696) 6.008 10.549 ( 0.000 -6.841 8.054) 10.567 11.306 ( -0.000 1.042 -2.499) 2.707 11.671 ( -0.000 -4.687 -3.413) 5.798 13.415 ( -0.000 -8.101 -13.238) 15.519 18.116 ( -0.000 -2.194 -1.598) 2.715 18.210 ( -0.000 2.573 -1.405) 2.932 18.304 ( -0.000 0.828 -1.928) 2.098 19.508 ( -0.000 1.301 -0.018) 1.301 19.567 ( -0.000 3.417 -3.679) 5.022 20.256 ( 0.000 -0.799 5.370) 5.429 40.335 ( 0.000 1.695 1.319) 2.148 40.636 ( 0.000 -0.107 4.252) 4.253 40.689 ( -0.000 -1.780 -4.902) 5.216 62.288 ( -0.000 2.936 -10.170) 10.585 63.195 ( -0.000 14.801 -4.933) 15.602 66.897 ( 0.000 -49.986 33.706) 60.288 ======================= Grid point 139 (50/116) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 10.636 3.577 12.344) 16.682 1.767 ( 0.073 19.363 15.877) 25.041 2.550 ( -3.353 3.224 13.164) 13.961 3.312 ( -1.223 -0.429 9.415) 9.504 3.961 ( -1.055 3.617 18.514) 18.893 4.153 ( 1.107 -4.181 4.765) 6.435 4.395 ( -3.688 5.683 -7.306) 9.964 4.803 ( 8.341 4.054 -15.429) 18.002 4.972 ( -4.805 -4.079 7.379) 9.704 5.896 ( 1.200 -8.912 -5.542) 10.563 6.747 ( -0.600 -0.399 5.931) 5.975 7.397 ( -0.967 3.256 3.534) 4.902 7.947 ( 3.105 3.398 -24.187) 24.622 9.575 ( -0.447 4.545 0.856) 4.647 9.692 ( -1.203 4.499 2.317) 5.202 10.235 ( -1.310 -3.807 3.933) 5.628 10.385 ( -3.882 -3.656 6.643) 8.519 10.530 ( -2.324 -5.811 8.684) 10.704 11.338 ( 2.446 7.069 -7.280) 10.438 11.646 ( 4.702 -4.782 2.090) 7.024 13.222 ( -2.517 -8.845 -13.606) 16.423 18.074 ( -1.097 -2.172 -1.508) 2.863 18.233 ( 0.855 2.228 -0.735) 2.498 18.310 ( 0.966 0.902 -1.550) 2.037 19.523 ( 0.432 1.313 0.008) 1.383 19.580 ( 0.875 2.381 -3.316) 4.175 20.280 ( -0.173 -0.954 4.673) 4.773 40.361 ( -0.038 1.330 2.037) 2.433 40.612 ( -1.281 -2.386 -2.696) 3.822 40.686 ( 0.906 0.875 1.580) 2.020 62.273 ( 2.479 2.515 -8.238) 8.963 63.313 ( 0.884 17.282 -8.365) 19.220 66.530 ( -16.217 -43.879 32.047) 56.704 ======================= Grid point 140 (51/116) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 9.234 5.290 10.025) 14.620 2.042 ( 3.838 18.123 4.947) 19.174 2.552 ( -8.504 -0.068 12.728) 15.308 3.308 ( -3.171 -4.446 7.646) 9.396 4.007 ( -1.034 -5.091 8.039) 9.572 4.137 ( -1.099 -1.611 -4.260) 4.685 4.424 ( -2.407 5.431 6.768) 9.005 4.812 ( -5.420 -1.440 5.488) 7.847 4.960 ( 7.318 4.928 -13.241) 15.911 5.809 ( 2.484 -6.191 -7.487) 10.028 6.758 ( -1.346 -3.572 7.351) 8.283 7.437 ( -1.089 4.365 2.700) 5.247 7.900 ( 4.385 2.282 -15.457) 16.228 9.591 ( -1.665 3.119 -1.756) 3.948 9.698 ( -2.809 2.457 -0.657) 3.790 10.207 ( -1.733 -2.532 4.687) 5.602 10.321 ( -5.393 -2.536 4.670) 7.571 10.476 ( -3.478 -6.095 6.495) 9.562 11.377 ( -0.310 7.858 -7.090) 10.588 11.809 ( 13.755 0.915 6.433) 15.212 12.996 ( -3.553 -9.215 -13.113) 16.416 18.029 ( -0.978 -1.583 -1.052) 2.138 18.264 ( 0.884 1.670 -0.094) 1.892 18.327 ( 1.358 0.677 -1.345) 2.028 19.547 ( 0.914 1.311 0.132) 1.604 19.592 ( 0.929 1.425 -2.745) 3.229 20.295 ( -0.285 -1.043 3.651) 3.808 40.385 ( -0.219 0.776 2.649) 2.769 40.551 ( -1.544 -1.634 -2.497) 3.360 40.722 ( 1.399 0.748 1.012) 1.881 62.304 ( 4.385 2.200 -5.555) 7.411 63.418 ( -0.040 17.923 -12.128) 21.641 66.023 ( -23.879 -37.153 28.549) 52.589 ======================= Grid point 141 (52/116) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( -5.887 9.781 6.375) 13.076 2.214 ( -2.256 5.935 -7.728) 10.002 2.561 ( 3.477 2.088 15.490) 16.012 3.254 ( -2.767 -6.832 8.445) 11.210 3.924 ( -6.795 -6.680 -1.026) 9.584 4.050 ( -3.698 -7.192 -0.441) 8.099 4.384 ( -8.314 0.987 3.305) 9.002 4.845 ( -1.511 7.342 14.439) 16.269 5.039 ( 9.225 3.006 -16.954) 19.534 5.777 ( 5.375 -0.989 -9.514) 10.972 6.731 ( -2.168 -6.603 7.044) 9.895 7.474 ( -0.959 4.439 0.432) 4.562 7.928 ( 4.151 1.491 -1.598) 4.692 9.552 ( -3.445 3.942 -7.407) 9.071 9.657 ( -2.261 -2.022 1.706) 3.480 10.185 ( -2.846 -0.941 -2.327) 3.795 10.222 ( -6.074 -1.303 4.971) 7.956 10.403 ( -2.886 -5.672 3.938) 7.483 11.399 ( -1.794 6.536 -0.585) 6.803 12.149 ( 16.976 5.961 6.739) 19.213 12.770 ( -2.405 -8.908 -12.892) 15.854 18.004 ( -0.033 -0.789 -0.531) 0.952 18.289 ( 0.474 1.160 0.237) 1.275 18.346 ( 1.327 0.312 -1.122) 1.765 19.576 ( 0.620 1.372 0.177) 1.516 19.603 ( 1.534 0.663 -1.874) 2.511 20.300 ( -0.442 -1.104 2.312) 2.600 40.403 ( -0.438 0.175 2.741) 2.781 40.501 ( -1.524 -0.941 -1.409) 2.279 40.758 ( 1.848 0.666 -0.174) 1.972 62.385 ( 6.053 2.033 -0.940) 6.454 63.477 ( -1.712 17.242 -15.051) 22.951 65.458 ( -27.236 -31.506 22.999) 47.575 ======================= Grid point 142 (53/116) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( -14.489 7.958 2.808) 16.767 2.027 ( -14.550 -1.429 -2.983) 14.922 2.802 ( 8.754 2.197 2.057) 9.257 3.222 ( -1.486 -6.417 10.736) 12.595 3.662 ( -12.723 -7.998 -2.636) 15.257 3.864 ( -8.986 -7.296 1.699) 11.699 4.326 ( -3.565 1.719 4.407) 5.923 4.982 ( 1.501 2.834 0.778) 3.300 5.117 ( 6.979 4.637 -2.428) 8.724 5.844 ( 8.308 5.950 -10.944) 14.973 6.661 ( -2.364 -8.679 4.991) 10.287 7.487 ( -1.537 2.886 -1.470) 3.585 8.050 ( 3.766 1.080 15.851) 16.328 9.462 ( -3.771 3.187 -11.176) 12.218 9.617 ( -1.259 -2.499 0.981) 2.966 10.030 ( -7.924 -0.506 -7.003) 10.587 10.205 ( -2.124 -1.710 6.573) 7.116 10.330 ( -2.022 -3.983 -0.155) 4.470 11.431 ( -2.946 5.280 4.270) 7.402 12.433 ( -0.589 2.804 0.606) 2.929 12.677 ( 15.996 -2.709 -7.851) 18.023 18.007 ( 1.298 -0.109 -0.223) 1.321 18.302 ( -0.113 0.639 0.191) 0.677 18.361 ( 1.088 0.175 -0.849) 1.391 19.584 ( -0.527 0.791 -0.495) 1.072 19.640 ( 2.897 0.727 -0.415) 3.016 20.290 ( -0.775 -1.130 0.586) 1.490 40.407 ( -0.566 -0.649 1.367) 1.616 40.468 ( -1.434 -0.217 0.876) 1.694 40.791 ( 2.081 0.591 -1.510) 2.638 62.531 ( 7.666 2.050 6.022) 9.962 63.488 ( -3.079 15.820 -15.163) 22.129 64.875 ( -27.302 -26.638 17.570) 41.997 ======================= Grid point 143 (54/116) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -18.116 2.684 2.813) 18.528 1.738 ( -17.012 -2.045 0.652) 17.147 2.745 ( -11.924 -0.988 -11.663) 16.709 3.209 ( -1.593 -6.773 8.949) 11.335 3.417 ( -16.979 -7.271 19.076) 26.553 3.771 ( 5.624 0.846 -3.556) 6.707 4.344 ( 0.171 0.167 6.498) 6.502 4.956 ( 2.906 -3.977 -12.743) 13.662 5.281 ( 1.800 6.890 7.399) 10.269 5.998 ( 8.741 12.240 -11.050) 18.663 6.574 ( -0.790 -9.713 3.910) 10.500 7.450 ( -3.437 0.213 -2.361) 4.175 8.298 ( 5.438 0.515 34.601) 35.029 9.333 ( -3.408 2.042 -18.584) 19.004 9.572 ( -2.617 -0.476 -1.487) 3.047 9.881 ( -4.712 -0.711 -1.563) 5.015 10.183 ( -2.302 -3.065 3.355) 5.094 10.271 ( -1.029 -2.111 -0.279) 2.365 11.450 ( -4.242 3.799 5.737) 8.083 12.305 ( -5.939 -0.751 -9.607) 11.320 12.994 ( 19.508 2.603 -0.918) 19.702 18.037 ( 2.447 0.125 -0.371) 2.478 18.300 ( -0.574 0.068 -0.184) 0.606 18.373 ( 0.705 0.515 -0.643) 1.085 19.572 ( -1.075 0.325 -0.408) 1.195 19.697 ( 3.357 0.741 -0.486) 3.472 20.259 ( -1.437 -1.066 -1.310) 2.218 40.389 ( -0.680 -1.345 -0.416) 1.563 40.464 ( -1.021 0.220 3.531) 3.682 40.812 ( 1.780 0.463 -3.206) 3.696 62.736 ( 7.161 2.452 8.446) 11.341 63.498 ( -2.644 13.593 -5.981) 15.085 64.353 ( -20.981 -21.637 17.357) 34.780 ======================= Grid point 144 (55/116) ======================= q-point: (-0.10 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -18.011 -0.339 5.992) 18.985 1.466 ( -18.540 0.281 6.716) 19.721 2.412 ( -16.623 0.330 -6.489) 17.848 3.123 ( -11.268 -5.129 9.437) 15.567 3.242 ( -12.641 -4.555 23.873) 27.395 3.937 ( 10.454 3.864 -1.793) 11.289 4.425 ( 4.913 -2.401 8.559) 10.157 4.855 ( 1.855 -5.348 -14.778) 15.825 5.366 ( -2.916 6.253 1.636) 7.091 6.169 ( 4.965 13.210 -10.757) 17.745 6.537 ( 3.502 -7.299 4.813) 9.418 7.349 ( -5.514 -2.763 -1.582) 6.367 8.707 ( 9.932 -1.141 49.240) 50.245 9.128 ( -4.393 2.344 -29.187) 29.609 9.508 ( -4.416 -0.336 1.839) 4.796 9.864 ( 2.424 0.251 2.302) 3.352 10.133 ( -1.287 -2.814 1.061) 3.271 10.254 ( -0.428 -1.988 3.448) 4.003 11.440 ( -5.063 2.856 4.545) 7.379 12.140 ( -5.558 1.783 -12.745) 14.018 13.286 ( 15.538 0.709 -2.403) 15.738 18.077 ( 2.850 -0.217 -0.938) 3.008 18.284 ( -0.773 -0.262 -0.739) 1.101 18.383 ( 0.123 0.993 -0.928) 1.365 19.551 ( -1.492 0.121 -0.294) 1.525 19.744 ( 2.497 0.457 -2.716) 3.718 20.208 ( -2.191 -0.699 -1.762) 2.898 40.360 ( -0.734 -1.459 -0.743) 1.795 40.483 ( -0.354 0.075 4.899) 4.912 40.811 ( 1.015 0.348 -4.955) 5.070 62.825 ( -1.445 3.910 -8.513) 9.479 63.508 ( -11.499 2.162 4.456) 12.521 64.268 ( 13.187 -9.344 45.243) 48.043 ======================= Grid point 149 (56/116) ======================= q-point: ( 0.40 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 0.000 0.653 9.589) 9.611 2.066 ( 0.000 21.517 12.469) 24.869 2.702 ( 0.000 3.658 11.877) 12.428 3.367 ( 0.000 -3.695 9.010) 9.738 4.007 ( 0.000 -9.617 4.320) 10.543 4.192 ( 0.000 3.394 3.835) 5.121 4.458 ( -0.000 9.583 -4.377) 10.535 4.676 ( -0.000 6.429 -11.798) 13.436 5.030 ( 0.000 -5.149 9.035) 10.399 5.767 ( 0.000 -10.525 -2.407) 10.797 6.790 ( 0.000 0.013 4.726) 4.726 7.453 ( 0.000 2.775 3.088) 4.152 7.817 ( -0.000 3.184 -15.566) 15.888 9.617 ( 0.000 2.083 1.030) 2.324 9.757 ( -0.000 7.178 -3.809) 8.126 10.233 ( 0.000 -3.564 3.099) 4.723 10.429 ( 0.000 -2.418 4.938) 5.498 10.533 ( 0.000 -5.471 2.730) 6.114 11.356 ( -0.000 10.346 -4.875) 11.437 11.582 ( 0.000 -6.708 7.896) 10.361 13.060 ( -0.000 -9.322 -14.435) 17.183 18.052 ( -0.000 -2.218 -1.315) 2.578 18.244 ( -0.000 2.344 -0.473) 2.391 18.302 ( -0.000 0.926 -1.024) 1.380 19.531 ( -0.000 1.091 -0.001) 1.091 19.576 ( -0.000 2.286 -2.555) 3.429 20.300 ( 0.000 -1.290 3.892) 4.101 40.388 ( 0.000 1.056 2.465) 2.682 40.579 ( -0.000 -2.008 -3.125) 3.715 40.699 ( 0.000 0.635 1.550) 1.675 62.231 ( -0.000 1.955 -4.582) 4.982 63.421 ( -0.000 20.583 -11.600) 23.627 66.440 ( 0.000 -43.048 26.613) 50.610 ======================= Grid point 150 (57/116) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 12.503 -0.432 7.160) 14.415 2.300 ( -3.542 21.374 3.311) 21.917 2.752 ( -5.635 1.541 9.143) 10.850 3.353 ( -2.622 -9.117 10.268) 13.979 3.938 ( 1.979 -9.037 -0.024) 9.251 4.186 ( -4.109 1.902 -1.394) 4.738 4.534 ( 0.577 8.388 -1.564) 8.552 4.723 ( 5.085 5.940 -9.839) 12.568 5.013 ( -3.728 -2.621 9.430) 10.474 5.668 ( 1.422 -9.062 -2.924) 9.627 6.802 ( -1.622 -1.604 4.700) 5.224 7.489 ( -0.110 3.028 -0.579) 3.084 7.805 ( 2.567 2.455 -1.609) 3.899 9.624 ( -1.073 1.433 -1.318) 2.223 9.759 ( -2.676 5.589 -7.155) 9.465 10.215 ( -0.375 -2.670 1.082) 2.905 10.409 ( -3.571 -0.378 1.702) 3.974 10.471 ( -1.156 -6.349 -0.395) 6.466 11.441 ( -0.250 9.211 0.379) 9.222 11.666 ( 9.114 -2.386 10.169) 13.863 12.865 ( -1.956 -8.478 -13.388) 15.967 18.020 ( -0.591 -1.600 -0.865) 1.912 18.268 ( 0.586 1.884 -0.053) 1.973 18.310 ( 0.662 0.707 -0.783) 1.246 19.545 ( 0.636 0.918 -0.027) 1.117 19.584 ( 0.211 1.861 -1.783) 2.586 20.308 ( -0.127 -1.485 2.843) 3.210 40.412 ( -0.138 0.455 2.647) 2.689 40.540 ( -0.722 -1.257 -1.918) 2.404 40.715 ( 0.697 0.455 0.204) 0.857 62.247 ( 2.222 1.625 -0.712) 2.844 63.524 ( -0.891 21.580 -15.172) 26.395 66.120 ( -11.446 -38.824 21.748) 45.949 ======================= Grid point 151 (58/116) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 15.475 -0.537 5.294) 16.364 2.360 ( -8.438 14.444 -7.986) 18.537 2.705 ( -7.420 2.578 6.656) 10.296 3.267 ( -2.701 -13.833 12.396) 18.770 3.905 ( 1.882 -6.602 -0.775) 6.909 4.083 ( -7.949 0.277 -3.909) 8.863 4.540 ( -6.011 2.740 -0.179) 6.608 4.809 ( 8.592 4.013 -11.299) 14.751 5.036 ( -2.198 2.671 13.000) 13.452 5.621 ( 4.646 -3.776 -5.705) 8.270 6.764 ( -3.443 -4.140 3.793) 6.587 7.503 ( 0.343 2.855 -3.401) 4.454 7.919 ( 3.715 1.918 13.467) 14.101 9.584 ( -2.951 4.027 -9.261) 10.521 9.695 ( -3.514 0.612 -3.318) 4.871 10.177 ( -1.149 -1.484 -4.880) 5.228 10.326 ( -4.371 -1.731 -1.713) 5.004 10.396 ( -2.291 -4.302 1.347) 5.056 11.517 ( -2.090 5.046 8.421) 10.037 11.947 ( 17.385 2.731 5.551) 18.453 12.668 ( -3.817 -5.499 -10.876) 12.770 17.996 ( -0.376 -0.754 -0.358) 0.916 18.293 ( 0.578 1.225 0.186) 1.368 18.324 ( 0.979 0.429 -0.575) 1.214 19.569 ( 1.435 0.707 -0.078) 1.602 19.592 ( -0.022 1.462 -0.885) 1.709 20.306 ( -0.283 -1.568 1.555) 2.226 40.424 ( -0.392 -0.420 1.737) 1.829 40.511 ( -1.079 -0.365 0.162) 1.150 40.733 ( 1.343 0.407 -1.083) 1.772 62.327 ( 4.539 1.455 4.324) 6.436 63.584 ( -2.502 20.746 -17.858) 27.488 65.658 ( -18.778 -33.565 15.918) 41.625 ======================= Grid point 152 (59/116) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( -0.074 -0.482 2.598) 2.644 2.214 ( -11.818 3.475 -7.990) 14.683 2.703 ( 3.292 2.236 0.072) 3.981 3.207 ( -0.274 -12.395 12.230) 17.415 3.795 ( -10.355 -0.878 -2.704) 10.738 3.917 ( -4.878 -3.954 -4.783) 7.893 4.455 ( -6.415 -0.456 5.574) 8.511 4.855 ( 4.422 -0.451 -13.529) 14.241 5.177 ( 2.570 5.459 14.693) 15.884 5.695 ( 9.038 5.099 -6.521) 12.256 6.667 ( -4.463 -6.332 1.534) 7.898 7.507 ( -0.146 1.448 -2.592) 2.972 8.134 ( 4.596 1.357 25.820) 26.261 9.472 ( -4.817 5.463 -18.447) 19.833 9.636 ( -2.130 -1.335 0.853) 2.655 10.060 ( -4.399 -1.771 -10.348) 11.383 10.252 ( -1.648 -4.000 1.083) 4.459 10.331 ( -3.103 -1.385 0.709) 3.472 11.577 ( -3.306 2.603 10.954) 11.735 12.301 ( 20.654 -1.845 -2.590) 20.897 12.514 ( -5.228 3.923 -4.034) 7.681 17.991 ( 0.387 -0.054 -0.052) 0.394 18.308 ( 0.148 0.371 0.011) 0.399 18.343 ( 1.057 0.556 -0.180) 1.207 19.591 ( 0.387 0.381 -0.937) 1.083 19.610 ( 1.391 1.247 0.720) 2.002 20.290 ( -0.573 -1.531 0.102) 1.638 40.412 ( -0.706 -1.189 0.041) 1.383 40.501 ( -1.161 0.218 2.344) 2.624 40.752 ( 1.772 0.424 -2.007) 2.711 62.484 ( 7.070 1.383 10.461) 12.702 63.597 ( -3.415 18.758 -17.784) 26.073 65.116 ( -22.489 -28.245 9.931) 37.446 ======================= Grid point 153 (60/116) ======================= q-point: (-0.20 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -13.057 -3.519 1.515) 13.607 1.970 ( -13.318 -1.060 -2.822) 13.655 2.787 ( 1.061 1.379 -4.810) 5.115 3.149 ( 0.399 -11.630 4.380) 12.434 3.641 ( -7.317 2.592 4.427) 8.936 3.787 ( -4.336 -2.109 0.340) 4.834 4.413 ( -3.451 -1.412 7.612) 8.477 4.789 ( 1.789 -4.222 -12.456) 13.274 5.362 ( 2.794 5.439 8.790) 10.708 5.908 ( 10.506 12.824 -4.629) 17.212 6.536 ( -3.525 -7.982 0.193) 8.728 7.477 ( -2.143 -1.166 -1.877) 3.078 8.444 ( 6.644 0.303 36.897) 37.492 9.286 ( -5.471 4.443 -25.613) 26.566 9.612 ( -1.633 1.046 1.132) 2.246 9.901 ( -3.894 -3.741 -6.857) 8.728 10.189 ( -1.606 -3.095 -1.823) 3.934 10.289 ( -2.049 -1.286 2.819) 3.715 11.597 ( -4.325 0.240 9.268) 10.231 12.311 ( -2.117 -1.150 -11.347) 11.600 12.728 ( 15.658 6.466 2.786) 17.168 18.006 ( 1.274 0.218 -0.145) 1.301 18.306 ( -0.359 -0.271 -0.215) 0.499 18.365 ( 0.873 0.915 -0.020) 1.264 19.587 ( -0.590 0.243 -0.409) 0.758 19.656 ( 2.365 0.929 0.326) 2.562 20.260 ( -1.039 -1.318 -1.086) 1.999 40.385 ( -0.821 -1.500 -0.540) 1.793 40.505 ( -0.934 0.208 3.003) 3.152 40.768 ( 1.594 0.460 -2.701) 3.170 62.705 ( 7.530 1.684 11.623) 13.951 63.618 ( -1.023 16.215 -9.760) 18.954 64.565 ( -21.031 -23.687 7.121) 32.466 ======================= Grid point 154 (61/116) ======================= q-point: (-0.10 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.621 ( -14.848 -6.234 3.782) 16.541 1.776 ( -11.871 -0.091 7.748) 14.176 2.618 ( -14.302 3.171 -10.392) 17.961 3.114 ( 3.301 -9.883 3.626) 11.032 3.591 ( -9.607 -0.033 15.750) 18.449 3.842 ( 6.973 4.555 3.148) 8.904 4.408 ( -0.650 -2.806 6.433) 7.049 4.684 ( 1.521 -5.678 -11.816) 13.197 5.465 ( -0.844 5.504 1.151) 5.686 6.159 ( 5.687 15.944 -7.493) 18.512 6.441 ( 2.180 -8.471 4.056) 9.642 7.389 ( -4.323 -4.015 -0.979) 5.981 8.845 ( 9.692 -1.817 43.452) 44.557 9.038 ( -5.917 4.202 -31.982) 32.795 9.599 ( -4.090 0.413 4.121) 5.821 9.806 ( 1.928 -2.611 -4.633) 5.657 10.135 ( -1.061 -1.050 -0.671) 1.637 10.271 ( -0.898 -2.610 3.959) 4.826 11.568 ( -4.647 -0.995 5.199) 7.044 12.186 ( -5.960 4.508 -10.481) 12.872 13.028 ( 15.026 1.928 -0.916) 15.177 18.031 ( 1.867 -0.030 -0.597) 1.960 18.291 ( -0.747 -0.391 -0.361) 0.917 18.385 ( 0.372 1.136 -0.397) 1.260 19.572 ( -1.142 0.132 -0.221) 1.171 19.699 ( 1.983 0.671 -1.227) 2.426 20.222 ( -1.376 -0.814 -0.824) 1.799 40.354 ( -0.718 -1.476 -0.385) 1.686 40.516 ( -0.253 -0.035 3.172) 3.183 40.772 ( 0.726 0.532 -3.323) 3.442 62.831 ( -0.014 3.741 -4.396) 5.772 63.721 ( -5.889 8.620 -0.187) 10.441 64.238 ( 3.520 -17.442 25.232) 30.875 ======================= Grid point 160 (62/116) ======================= q-point: ( 0.50 0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 0.000 -2.442 5.726) 6.225 2.505 ( -0.000 16.449 -7.949) 18.269 2.875 ( 0.000 3.278 7.555) 8.235 3.345 ( 0.000 -15.488 13.338) 20.440 3.832 ( -0.000 -6.155 -2.615) 6.688 4.237 ( -0.000 1.744 0.142) 1.750 4.535 ( -0.000 7.553 -10.458) 12.900 4.731 ( -0.000 7.289 -3.609) 8.133 5.072 ( 0.000 -2.868 9.309) 9.741 5.556 ( 0.000 -9.128 -1.792) 9.302 6.831 ( 0.000 -1.487 3.468) 3.774 7.492 ( -0.000 2.077 -5.011) 5.424 7.851 ( 0.000 2.359 14.090) 14.286 9.634 ( -0.000 0.691 -1.849) 1.974 9.772 ( -0.000 7.208 -14.003) 15.749 10.190 ( -0.000 -2.312 -2.505) 3.409 10.389 ( -0.000 -4.619 -7.118) 8.485 10.458 ( 0.000 -1.221 2.930) 3.175 11.549 ( 0.000 7.745 6.051) 9.829 11.630 ( 0.000 -4.062 11.292) 12.000 12.736 ( -0.000 -4.391 -10.403) 11.292 18.008 ( -0.000 -1.036 -0.463) 1.135 18.280 ( -0.000 1.577 0.144) 1.583 18.307 ( -0.000 0.554 -0.406) 0.687 19.546 ( -0.000 0.635 -0.186) 0.662 19.592 ( -0.000 1.855 -0.810) 2.024 20.310 ( 0.000 -1.781 1.921) 2.619 40.430 ( 0.000 -0.298 2.015) 2.037 40.530 ( -0.000 -0.417 -0.203) 0.464 40.710 ( -0.000 0.259 -0.969) 1.004 62.252 ( 0.000 1.301 3.504) 3.738 63.628 ( -0.000 22.528 -18.500) 29.151 65.979 ( 0.000 -36.455 15.036) 39.434 ======================= Grid point 161 (63/116) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.609 ( 13.277 -3.386 4.271) 14.352 2.482 ( -4.010 5.803 -17.724) 19.076 2.896 ( -6.844 3.202 1.766) 7.760 3.262 ( -2.278 -15.801 17.116) 23.405 3.799 ( 2.716 -2.847 -3.037) 4.970 4.201 ( -6.584 1.456 -1.370) 6.881 4.570 ( 3.133 5.563 -8.861) 10.922 4.733 ( -1.631 2.731 -4.071) 5.166 5.135 ( 1.431 -0.772 12.164) 12.272 5.487 ( 2.918 -3.785 -4.680) 6.689 6.809 ( -3.107 -2.821 2.435) 4.852 7.482 ( 1.023 1.548 -4.501) 4.868 8.020 ( 2.058 1.720 24.367) 24.514 9.602 ( -2.484 3.263 -8.589) 9.518 9.711 ( -1.805 5.062 -14.562) 15.522 10.132 ( -0.700 -1.924 -7.776) 8.041 10.292 ( -0.912 -5.864 -3.031) 6.664 10.443 ( -2.536 -0.206 0.769) 2.658 11.649 ( -0.704 2.696 9.958) 10.340 11.741 ( 10.405 -4.113 6.476) 12.927 12.656 ( -2.560 3.293 -4.897) 6.433 17.997 ( -0.370 -0.173 0.014) 0.409 18.296 ( 0.368 0.716 0.132) 0.816 18.315 ( 0.526 0.573 0.028) 0.779 19.555 ( 0.709 0.390 -0.187) 0.830 19.605 ( -0.049 1.657 0.062) 1.659 20.301 ( -0.150 -1.926 0.906) 2.134 40.431 ( -0.326 -1.050 0.690) 1.298 40.531 ( -0.541 0.331 1.790) 1.900 40.709 ( 0.742 0.221 -1.753) 1.916 62.322 ( 2.644 1.061 7.921) 8.417 63.687 ( -1.666 21.069 -20.838) 29.680 65.658 ( -9.276 -31.452 7.622) 33.666 ======================= Grid point 162 (64/116) ======================= q-point: (-0.30 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 15.827 -5.485 1.613) 16.828 2.293 ( -5.811 -1.155 -17.931) 18.884 2.746 ( -6.946 -6.336 -0.368) 9.409 3.235 ( -3.633 -5.903 14.997) 16.522 3.793 ( 2.427 -1.845 -6.179) 6.890 4.028 ( -12.057 1.464 -6.408) 13.733 4.562 ( -3.624 -0.716 1.814) 4.116 4.715 ( 2.461 -0.100 -8.630) 8.974 5.252 ( 3.214 -0.580 12.862) 13.270 5.568 ( 9.008 7.359 -3.643) 12.189 6.709 ( -5.937 -4.311 0.339) 7.345 7.488 ( 1.134 0.242 -2.491) 2.748 8.270 ( 3.972 0.781 31.624) 31.882 9.473 ( -5.663 7.539 -24.877) 26.604 9.651 ( -0.769 1.272 -5.006) 5.222 10.020 ( -2.707 -3.886 -8.781) 9.977 10.220 ( -0.658 -4.918 -0.111) 4.963 10.391 ( -3.502 -0.012 -0.501) 3.538 11.700 ( -1.247 -1.786 8.019) 8.310 11.949 ( 15.689 -5.493 3.097) 16.909 12.655 ( -4.275 11.719 0.233) 12.476 17.994 ( -0.331 0.559 0.337) 0.731 18.304 ( 0.344 -0.204 -0.050) 0.403 18.335 ( 0.853 0.800 0.452) 1.254 19.572 ( 1.139 0.009 -0.212) 1.158 19.623 ( -0.015 1.577 0.877) 1.805 20.282 ( -0.370 -1.901 -0.096) 1.939 40.412 ( -0.744 -1.380 -0.109) 1.572 40.537 ( -0.911 0.421 2.000) 2.238 40.717 ( 1.357 0.340 -1.476) 2.034 62.468 ( 5.771 0.808 12.558) 13.844 63.692 ( -2.605 17.814 -20.531) 27.307 65.209 ( -15.953 -25.239 -0.119) 29.858 ======================= Grid point 163 (65/116) ======================= q-point: (-0.20 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.924 ( 1.351 -10.671 -1.843) 10.913 2.064 ( -5.859 -4.350 -12.299) 14.301 2.679 ( 6.103 -7.316 5.483) 10.993 3.170 ( -8.116 -3.141 3.138) 9.251 3.760 ( 0.733 0.509 -6.958) 7.015 3.823 ( -8.601 1.838 -3.508) 9.469 4.503 ( -3.472 -3.082 4.917) 6.763 4.668 ( -0.081 -3.243 -6.497) 7.262 5.393 ( 4.479 2.100 6.608) 8.255 5.837 ( 11.709 13.066 1.721) 17.629 6.553 ( -6.811 -5.124 -1.770) 8.705 7.472 ( -0.669 -2.365 -1.332) 2.796 8.586 ( 6.307 -0.357 36.543) 37.085 9.243 ( -6.640 7.028 -33.177) 34.557 9.642 ( 0.445 2.605 -2.207) 3.444 9.869 ( -4.028 -6.566 -4.288) 8.816 10.170 ( -0.761 -2.799 -0.785) 3.005 10.331 ( -2.837 -0.793 -0.507) 2.989 11.685 ( -1.893 -4.427 4.255) 6.425 12.147 ( 11.319 -4.029 1.062) 12.061 12.741 ( -1.121 14.252 1.839) 14.414 18.001 ( 0.000 0.861 0.321) 0.918 18.303 ( 0.031 -0.620 -0.014) 0.621 18.361 ( 0.930 0.967 0.414) 1.403 19.584 ( 0.641 -0.374 -0.152) 0.758 19.649 ( 0.595 1.598 1.094) 2.027 20.254 ( -0.621 -1.654 -0.664) 1.887 40.382 ( -0.969 -1.516 -0.312) 1.826 40.535 ( -0.800 0.159 0.882) 1.201 40.737 ( 1.299 0.547 -0.532) 1.507 62.679 ( 7.407 0.871 13.371) 15.310 63.689 ( 0.028 13.640 -13.932) 19.498 64.689 ( -18.904 -19.746 -5.853) 27.956 ======================= Grid point 164 (66/116) ======================= q-point: (-0.10 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -7.574 -13.118 0.000) 15.147 1.904 ( -2.462 -4.264 0.000) 4.924 2.759 ( -0.875 -1.516 0.000) 1.751 2.995 ( -3.550 -6.150 -0.000) 7.101 3.746 ( -0.351 -0.607 0.000) 0.701 3.795 ( 3.279 5.679 -0.000) 6.557 4.461 ( -1.275 -2.208 0.000) 2.549 4.572 ( -3.352 -5.805 0.000) 6.703 5.502 ( 2.219 3.843 -0.000) 4.438 6.168 ( 9.190 15.917 0.000) 18.379 6.391 ( -3.854 -6.675 -0.000) 7.708 7.402 ( -2.945 -5.101 -0.000) 5.891 8.932 ( 2.220 3.845 0.000) 4.439 8.972 ( -0.118 -0.205 -0.000) 0.236 9.689 ( 2.436 4.219 0.000) 4.872 9.719 ( -4.270 -7.396 -0.000) 8.540 10.137 ( -0.551 -0.955 0.000) 1.103 10.280 ( -1.379 -2.388 -0.000) 2.757 11.620 ( -2.505 -4.339 0.000) 5.010 12.236 ( 0.881 1.527 0.000) 1.763 12.893 ( 5.011 8.679 -0.000) 10.022 18.013 ( 0.388 0.672 -0.000) 0.776 18.294 ( -0.358 -0.620 0.000) 0.716 18.386 ( 0.624 1.080 -0.000) 1.247 19.583 ( -0.222 -0.385 0.000) 0.444 19.680 ( 0.801 1.387 -0.000) 1.602 20.226 ( -0.649 -1.124 0.000) 1.298 40.352 ( -0.808 -1.400 0.000) 1.617 40.529 ( -0.103 -0.179 0.000) 0.206 40.757 ( 0.431 0.747 0.000) 0.863 62.834 ( 1.685 2.918 0.000) 3.369 63.819 ( 6.127 10.612 0.000) 12.254 64.203 ( -11.095 -19.218 -0.000) 22.191 ======================= Grid point 172 (67/116) ======================= q-point: (-0.40 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 0.000 -5.121 3.119) 5.996 2.380 ( -0.000 -2.843 -23.303) 23.476 2.909 ( -0.000 -10.993 -3.666) 11.588 3.317 ( 0.000 -3.312 18.699) 18.990 3.734 ( -0.000 -0.726 -5.710) 5.756 4.262 ( -0.000 -0.555 -2.568) 2.628 4.532 ( -0.000 6.937 -8.162) 10.712 4.744 ( -0.000 -0.442 -3.238) 3.268 5.177 ( 0.000 -4.340 13.187) 13.883 5.412 ( -0.000 3.172 -5.896) 6.695 6.827 ( 0.000 -2.943 1.990) 3.552 7.454 ( -0.000 0.734 -3.443) 3.521 8.202 ( 0.000 0.691 30.753) 30.761 9.606 ( -0.000 5.117 -10.591) 11.762 9.638 ( -0.000 6.157 -25.060) 25.805 10.064 ( -0.000 -2.962 -7.198) 7.784 10.239 ( 0.000 -5.604 1.096) 5.710 10.459 ( -0.000 -0.115 -1.915) 1.918 11.587 ( -0.000 -4.055 -6.187) 7.397 11.779 ( 0.000 -4.543 21.727) 22.197 12.737 ( -0.000 11.485 0.624) 11.502 18.004 ( 0.000 0.714 0.445) 0.842 18.296 ( 0.000 -0.124 0.037) 0.129 18.319 ( 0.000 0.689 0.627) 0.931 19.551 ( -0.000 0.129 -0.049) 0.138 19.624 ( 0.000 1.612 0.855) 1.824 20.287 ( 0.000 -2.164 0.320) 2.188 40.425 ( 0.000 -1.328 0.252) 1.352 40.554 ( 0.000 0.663 1.763) 1.884 40.693 ( -0.000 0.168 -1.279) 1.290 62.371 ( 0.000 0.667 10.858) 10.878 63.740 ( -0.000 18.269 -22.549) 29.020 65.483 ( 0.000 -25.407 -2.037) 25.489 ======================= Grid point 173 (68/116) ======================= q-point: (-0.30 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 12.505 -7.467 0.641) 14.579 2.153 ( -0.921 -8.927 -22.909) 24.604 2.724 ( -3.359 -14.725 -1.543) 15.182 3.379 ( -4.136 -2.279 13.524) 14.324 3.701 ( 1.430 2.397 -9.253) 9.665 4.126 ( -6.557 -4.454 -11.984) 14.368 4.559 ( 1.109 3.075 -7.157) 7.868 4.703 ( -2.984 -0.862 3.731) 4.855 5.233 ( 4.087 -5.450 9.271) 11.505 5.519 ( 6.219 12.401 0.366) 13.878 6.767 ( -4.662 -3.680 0.505) 5.961 7.450 ( 1.255 -0.539 -2.112) 2.515 8.442 ( 2.377 -0.546 34.352) 34.439 9.444 ( -4.961 10.460 -37.122) 38.885 9.609 ( 1.691 1.133 -6.855) 7.151 9.978 ( -2.015 -3.879 -4.120) 6.007 10.197 ( -1.051 -4.236 2.333) 4.949 10.419 ( -1.863 -0.433 -3.870) 4.317 11.564 ( 7.671 -5.450 -7.663) 12.136 11.884 ( 1.349 -5.300 21.039) 21.738 12.858 ( -2.894 15.685 3.126) 16.253 18.015 ( -0.503 1.481 0.762) 1.740 18.295 ( 0.258 -0.604 0.099) 0.664 18.335 ( 0.537 0.563 0.938) 1.218 19.556 ( 0.605 -0.231 0.085) 0.653 19.647 ( -0.093 1.606 1.616) 2.280 20.266 ( -0.160 -2.247 -0.143) 2.258 40.409 ( -0.525 -1.460 0.103) 1.555 40.560 ( -0.540 0.530 -0.690) 1.024 40.701 ( 0.731 0.390 1.208) 1.465 62.485 ( 3.461 0.216 13.574) 14.010 63.726 ( -1.137 12.915 -21.572) 25.168 65.165 ( -8.443 -16.907 -12.622) 22.726 ======================= Grid point 174 (69/116) ======================= q-point: (-0.20 -0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 12.222 -11.673 -3.461) 17.252 1.911 ( 1.227 -12.100 -17.387) 21.219 2.573 ( 1.082 -12.593 5.202) 13.668 3.303 ( -7.310 -4.885 2.437) 9.124 3.694 ( 0.507 2.255 -8.762) 9.061 3.884 ( -4.450 -2.704 -14.418) 15.330 4.501 ( -2.139 -1.266 -6.517) 6.975 4.696 ( -3.449 -0.410 9.027) 9.673 5.344 ( 6.620 -0.322 4.070) 7.777 5.807 ( 10.279 13.657 6.301) 18.217 6.624 ( -7.741 -3.535 -1.770) 8.692 7.440 ( 0.477 -3.103 -1.078) 3.319 8.727 ( 4.855 -1.391 34.903) 35.267 9.174 ( -6.399 9.026 -42.023) 43.455 9.604 ( 2.091 0.311 -5.566) 5.954 9.876 ( -4.039 -3.820 0.037) 5.559 10.159 ( -1.120 -2.541 1.324) 3.076 10.349 ( -2.281 -1.023 -4.499) 5.147 11.590 ( 6.217 -5.258 -6.140) 10.198 12.021 ( 5.751 -4.521 16.279) 17.847 12.964 ( -5.196 16.252 2.788) 17.289 18.025 ( -0.866 1.782 0.802) 2.138 18.294 ( 0.273 -0.853 0.279) 0.938 18.358 ( 0.872 0.680 0.862) 1.402 19.565 ( 0.889 -0.670 0.195) 1.130 19.673 ( -0.158 1.809 1.954) 2.667 20.240 ( -0.230 -2.092 -0.148) 2.110 40.383 ( -0.964 -1.525 0.067) 1.805 40.541 ( -0.483 0.140 -2.742) 2.788 40.735 ( 0.748 0.704 3.106) 3.271 62.664 ( 6.331 0.060 14.097) 15.453 63.677 ( 0.734 6.385 -15.913) 17.162 64.734 ( -14.944 -9.273 -21.822) 28.026 ======================= Grid point 183 (70/116) ======================= q-point: (-0.30 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 0.000 -9.712 -0.796) 9.745 1.888 ( -0.000 -14.933 -21.880) 26.490 2.589 ( 0.000 -15.242 -2.206) 15.401 3.417 ( 0.000 -9.506 2.614) 9.859 3.704 ( -0.000 7.431 -3.265) 8.116 3.962 ( -0.000 -12.624 -22.331) 25.652 4.547 ( -0.000 6.543 -9.994) 11.946 4.792 ( 0.000 0.637 12.472) 12.488 5.187 ( 0.000 -4.965 5.512) 7.419 5.617 ( 0.000 14.387 6.053) 15.608 6.774 ( 0.000 -4.104 0.023) 4.104 7.416 ( -0.000 -1.497 -2.079) 2.562 8.645 ( 0.000 -1.795 35.024) 35.070 9.301 ( -0.000 11.467 -47.140) 48.515 9.559 ( -0.000 -0.847 -3.888) 3.979 9.945 ( -0.000 -1.540 -3.827) 4.125 10.198 ( 0.000 -2.958 4.086) 5.044 10.391 ( -0.000 -1.042 -6.343) 6.428 11.402 ( -0.000 -4.817 -5.442) 7.268 11.961 ( 0.000 -5.873 19.434) 20.302 13.063 ( -0.000 16.658 4.437) 17.239 18.044 ( 0.000 2.309 1.051) 2.537 18.287 ( 0.000 -0.825 0.274) 0.869 18.342 ( 0.000 0.235 1.386) 1.406 19.548 ( 0.000 -0.565 0.216) 0.605 19.677 ( 0.000 1.630 2.572) 3.045 20.244 ( 0.000 -2.529 -0.025) 2.529 40.401 ( 0.000 -1.532 0.315) 1.564 40.551 ( -0.000 0.375 -4.115) 4.132 40.721 ( 0.000 0.699 4.516) 4.569 62.548 ( 0.000 -0.421 14.234) 14.240 63.679 ( -0.000 5.196 -19.820) 20.490 64.999 ( -0.000 -4.946 -26.950) 27.401 ======================= Grid point 184 (71/116) ======================= q-point: (-0.20 -0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 10.382 -12.562 -3.273) 16.622 1.617 ( 2.530 -17.871 -16.377) 24.371 2.447 ( 1.384 -14.329 0.788) 14.417 3.289 ( -1.543 -10.856 -5.042) 12.069 3.555 ( -0.880 -17.044 -24.851) 30.147 3.854 ( -0.540 9.596 -1.754) 9.770 4.512 ( -2.868 5.246 -10.182) 11.808 4.847 ( -4.662 -0.385 15.051) 15.761 5.246 ( 6.629 -1.125 2.602) 7.210 5.855 ( 5.996 13.653 9.681) 17.778 6.689 ( -5.058 -3.591 -1.577) 6.400 7.388 ( 0.765 -3.663 -1.554) 4.052 8.877 ( 2.458 -1.752 32.002) 32.144 9.043 ( -3.941 9.630 -47.851) 48.970 9.531 ( 1.370 -2.320 -3.804) 4.662 9.898 ( -1.671 0.490 -3.807) 4.186 10.181 ( -2.196 -2.070 2.944) 4.216 10.325 ( -0.993 -1.404 -6.706) 6.923 11.394 ( 6.538 -3.387 -4.247) 8.500 12.039 ( 1.401 -5.412 16.738) 17.647 13.215 ( -3.732 15.783 3.932) 16.688 18.068 ( -0.913 2.604 1.076) 2.962 18.284 ( 0.238 -0.866 0.549) 1.053 18.358 ( 0.581 0.252 1.475) 1.605 19.548 ( 0.542 -0.952 0.290) 1.133 19.711 ( -0.242 1.856 3.229) 3.732 20.221 ( 0.052 -2.610 0.508) 2.660 40.384 ( -0.643 -1.553 0.460) 1.743 40.519 ( -0.132 0.077 -5.294) 5.297 40.766 ( 0.170 0.966 5.487) 5.574 62.671 ( 3.905 -0.773 14.159) 14.707 63.574 ( 0.955 -2.445 -15.187) 15.412 64.702 ( -8.992 4.858 -40.012) 41.297 ======================= Grid point 194 (72/116) ======================= q-point: (-0.20 -0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.000 -14.645 -2.909) 14.931 1.310 ( -0.000 -20.913 -11.702) 23.965 2.284 ( 0.000 -16.394 -1.875) 16.501 3.054 ( -0.000 -24.518 -23.229) 33.775 3.244 ( -0.000 -10.234 -16.746) 19.625 3.982 ( 0.000 10.641 5.404) 11.934 4.521 ( -0.000 6.535 -12.073) 13.729 4.999 ( 0.000 -1.497 16.521) 16.589 5.182 ( 0.000 -0.234 0.397) 0.461 6.000 ( 0.000 12.071 11.558) 16.712 6.687 ( -0.000 -3.314 -1.540) 3.654 7.330 ( 0.000 -4.832 -1.332) 5.012 8.825 ( -0.000 11.345 -53.991) 55.170 9.057 ( 0.000 -3.108 32.057) 32.208 9.472 ( -0.000 -3.401 -2.322) 4.118 9.884 ( -0.000 2.461 -8.151) 8.514 10.198 ( -0.000 -1.545 -1.786) 2.361 10.277 ( -0.000 -1.173 -4.261) 4.420 11.295 ( -0.000 -2.076 -1.051) 2.327 12.083 ( 0.000 -5.286 14.380) 15.321 13.414 ( -0.000 14.229 3.506) 14.654 18.109 ( 0.000 2.818 0.947) 2.973 18.280 ( 0.000 -0.513 0.871) 1.011 18.366 ( 0.000 -0.015 1.975) 1.975 19.535 ( 0.000 -1.252 0.238) 1.275 19.758 ( 0.000 1.992 4.524) 4.943 20.199 ( 0.000 -3.068 1.502) 3.416 40.379 ( 0.000 -1.500 0.803) 1.701 40.480 ( -0.000 -0.055 -6.042) 6.042 40.814 ( 0.000 1.170 5.822) 5.938 62.722 ( 0.000 -1.454 14.091) 14.166 63.414 ( -0.000 -8.759 -12.714) 15.439 64.552 ( -0.000 16.006 -57.675) 59.855 ======================= Grid point 229 (73/116) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 0.000 -0.000 23.713) 23.713 0.990 ( 0.000 -0.000 21.682) 21.682 2.250 ( 0.000 -0.000 10.864) 10.864 2.938 ( 0.000 -0.000 44.114) 44.114 3.271 ( 0.000 -0.000 26.311) 26.311 4.308 ( 0.000 -0.000 2.911) 2.911 4.517 ( -0.000 0.000 -18.131) 18.131 4.801 ( -0.000 0.000 -20.032) 20.032 5.050 ( 0.000 -0.000 12.762) 12.762 6.195 ( -0.000 0.000 -4.695) 4.695 6.648 ( 0.000 -0.000 4.643) 4.643 7.263 ( 0.000 -0.000 7.507) 7.507 8.188 ( -0.000 0.000 -34.459) 34.459 9.335 ( 0.000 -0.000 0.149) 0.149 9.583 ( 0.000 -0.000 8.384) 8.384 10.315 ( 0.000 -0.000 9.763) 9.763 10.375 ( 0.000 -0.000 7.008) 7.008 10.672 ( -0.000 0.000 -10.178) 10.178 11.397 ( -0.000 0.000 -10.465) 10.465 11.829 ( 0.000 -0.000 5.659) 5.659 13.682 ( -0.000 0.000 -14.783) 14.783 18.141 ( -0.000 0.000 -0.891) 0.891 18.171 ( -0.000 0.000 -0.533) 0.533 18.306 ( -0.000 0.000 -3.369) 3.369 19.465 ( 0.000 -0.000 0.017) 0.017 19.489 ( 0.000 -0.000 0.213) 0.213 20.236 ( 0.000 -0.000 6.076) 6.076 40.285 ( 0.000 -0.000 1.361) 1.361 40.587 ( 0.000 -0.000 5.358) 5.358 40.792 ( -0.000 0.000 -5.933) 5.933 62.280 ( -0.000 0.000 -10.107) 10.107 62.944 ( -0.000 0.000 -1.843) 1.843 68.086 ( 0.000 -0.000 2.411) 2.411 ======================= Grid point 230 (74/116) ======================= q-point: ( 0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 4.351 2.512 21.305) 21.890 1.216 ( 5.838 3.371 19.918) 21.027 2.354 ( 2.191 1.265 11.408) 11.685 3.182 ( 1.372 0.792 21.545) 21.603 3.538 ( 3.458 1.996 38.092) 38.300 4.298 ( -2.755 -1.591 2.911) 4.312 4.391 ( -1.044 -0.603 -15.136) 15.184 4.740 ( 7.242 4.181 -20.260) 21.918 5.080 ( -4.694 -2.710 10.664) 11.963 6.140 ( -2.129 -1.229 -5.044) 5.611 6.696 ( 1.220 0.704 6.004) 6.167 7.303 ( -0.629 -0.363 5.559) 5.606 8.007 ( 3.506 2.024 -30.178) 30.449 9.369 ( 2.925 1.689 -0.613) 3.433 9.636 ( -0.442 -0.255 8.438) 8.453 10.344 ( -2.476 -1.430 6.397) 7.007 10.397 ( -2.229 -1.287 5.548) 6.116 10.621 ( -0.332 -0.192 -1.862) 1.901 11.307 ( -0.119 -0.068 -12.339) 12.339 11.812 ( -3.948 -2.279 5.557) 7.188 13.533 ( -3.805 -2.197 -15.472) 16.084 18.139 ( -0.816 -0.471 -1.150) 1.486 18.171 ( 1.320 0.762 -1.089) 1.873 18.293 ( 0.899 0.519 -2.776) 2.963 19.479 ( 0.906 0.523 -0.124) 1.053 19.512 ( 2.193 1.266 -1.132) 2.774 20.271 ( -0.507 -0.293 5.955) 5.984 40.307 ( 0.664 0.383 2.309) 2.433 40.628 ( 0.541 0.312 4.648) 4.690 40.730 ( -1.771 -1.023 -5.775) 6.126 62.242 ( 2.320 1.339 -8.905) 9.299 62.978 ( 4.691 2.708 -4.532) 7.062 67.739 ( -31.459 -18.163 14.545) 39.130 ======================= Grid point 231 (75/116) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 4.020 2.321 16.029) 16.687 1.537 ( 13.415 7.745 16.068) 22.318 2.461 ( -0.495 -0.286 12.060) 12.074 3.303 ( -0.884 -0.510 13.584) 13.622 3.851 ( 3.699 2.136 27.419) 27.749 4.217 ( -0.782 -0.451 -11.788) 11.823 4.332 ( -1.849 -1.067 8.131) 8.406 4.818 ( 11.688 6.748 -20.329) 24.401 4.984 ( -9.995 -5.771 7.785) 13.922 6.034 ( -3.573 -2.063 -7.342) 8.422 6.777 ( 1.772 1.023 7.558) 7.830 7.313 ( -1.301 -0.751 4.338) 4.591 7.926 ( 5.465 3.155 -24.044) 24.859 9.433 ( 3.613 2.086 -2.814) 5.032 9.675 ( -1.060 -0.612 7.769) 7.865 10.297 ( -4.708 -2.718 4.778) 7.238 10.369 ( -2.730 -1.576 2.224) 3.858 10.606 ( -3.680 -2.125 7.684) 8.781 11.250 ( 2.984 1.723 -13.642) 14.071 11.795 ( -0.001 -0.001 6.318) 6.318 13.327 ( -5.499 -3.175 -14.983) 16.273 18.094 ( -2.038 -1.176 -1.427) 2.752 18.206 ( 2.116 1.222 -0.744) 2.554 18.305 ( 1.618 0.934 -2.207) 2.892 19.501 ( 1.213 0.700 -0.052) 1.402 19.551 ( 2.390 1.380 -2.540) 3.751 20.296 ( -0.768 -0.443 5.395) 5.467 40.339 ( 0.602 0.347 3.023) 3.101 40.637 ( -2.518 -1.454 -2.143) 3.612 40.682 ( 1.195 0.690 0.706) 1.550 62.255 ( 3.958 2.285 -7.837) 9.072 63.065 ( 6.830 3.943 -7.977) 11.218 67.083 ( -39.957 -23.069 25.838) 52.880 ======================= Grid point 232 (76/116) ======================= q-point: ( 0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.524 ( 0.825 0.476 9.765) 9.811 1.960 ( 16.331 9.428 7.103) 20.150 2.481 ( -5.202 -3.003 15.095) 16.246 3.330 ( -3.875 -2.237 10.312) 11.241 4.031 ( 0.575 0.332 12.331) 12.349 4.147 ( 0.445 0.257 -8.984) 8.999 4.418 ( 2.150 1.241 16.481) 16.667 4.736 ( -15.090 -8.712 2.345) 17.582 4.956 ( 11.670 6.738 -18.199) 22.645 5.907 ( -2.394 -1.382 -9.456) 9.852 6.856 ( -0.072 -0.041 8.670) 8.671 7.319 ( -0.163 -0.094 3.272) 3.278 7.908 ( 5.129 2.961 -15.647) 16.730 9.468 ( 2.266 1.308 -6.412) 6.925 9.693 ( -1.809 -1.044 6.845) 7.157 10.232 ( -4.512 -2.605 6.561) 8.378 10.298 ( -3.929 -2.268 -2.389) 5.127 10.555 ( -6.235 -3.600 9.647) 12.037 11.240 ( 3.441 1.987 -10.544) 11.268 11.930 ( 8.289 4.786 6.909) 11.804 13.102 ( -5.941 -3.430 -14.438) 15.985 18.045 ( -1.589 -0.917 -1.103) 2.141 18.245 ( 1.658 0.957 -0.085) 1.916 18.329 ( 1.768 1.021 -1.929) 2.809 19.530 ( 1.410 0.814 -0.033) 1.628 19.580 ( 1.975 1.140 -2.667) 3.509 20.311 ( -0.911 -0.526 4.418) 4.542 40.371 ( 0.213 0.123 3.601) 3.610 40.563 ( -2.334 -1.348 -2.813) 3.896 40.723 ( 1.630 0.941 1.040) 2.150 62.307 ( 5.164 2.982 -5.671) 8.229 63.150 ( 6.896 3.982 -11.634) 14.098 66.393 ( -40.498 -23.382 28.039) 54.525 ======================= Grid point 233 (77/116) ======================= q-point: ( 0.60 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( -2.496 -1.441 4.813) 5.610 2.142 ( -2.760 -1.594 -5.038) 5.962 2.603 ( 7.426 4.287 20.556) 22.273 3.290 ( -5.567 -3.214 9.553) 11.515 4.039 ( -4.565 -2.635 -1.745) 5.552 4.090 ( -3.985 -2.301 1.524) 4.847 4.371 ( -15.299 -8.833 -0.466) 17.672 4.639 ( 5.496 3.173 18.582) 19.636 5.072 ( 10.060 5.808 -18.451) 21.803 5.821 ( 1.251 0.722 -11.807) 11.895 6.876 ( -3.259 -1.882 7.684) 8.556 7.354 ( 1.582 0.914 1.740) 2.523 7.943 ( 3.990 2.304 -2.305) 5.152 9.446 ( 0.665 0.384 -9.135) 9.168 9.688 ( -2.360 -1.362 4.990) 5.685 10.143 ( -6.607 -3.815 -3.317) 8.319 10.217 ( -2.281 -1.317 4.301) 5.044 10.476 ( -5.956 -3.438 6.480) 9.449 11.255 ( 2.387 1.378 -3.765) 4.666 12.212 ( 12.067 6.967 6.719) 15.469 12.892 ( -3.693 -2.132 -14.409) 15.027 18.017 ( -0.357 -0.206 -0.603) 0.731 18.274 ( 0.927 0.535 0.292) 1.109 18.352 ( 1.489 0.860 -1.688) 2.410 19.557 ( 0.979 0.565 -0.306) 1.171 19.608 ( 2.192 1.266 -1.802) 3.107 20.314 ( -1.090 -0.629 3.009) 3.262 40.396 ( -0.240 -0.139 3.889) 3.899 40.502 ( -1.820 -1.051 -1.844) 2.796 40.764 ( 1.889 1.091 -0.244) 2.195 62.406 ( 6.223 3.593 -1.252) 7.293 63.202 ( 5.883 3.397 -14.178) 15.722 65.712 ( -38.889 -22.453 24.875) 51.335 ======================= Grid point 234 (78/116) ======================= q-point: (-0.30 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( -5.889 -3.400 2.808) 7.357 1.930 ( -12.501 -7.217 -1.572) 14.520 2.858 ( 2.465 1.423 4.915) 5.680 3.239 ( -4.605 -2.659 12.408) 13.499 3.766 ( -20.367 -11.759 7.352) 24.640 3.930 ( -5.539 -3.198 -7.530) 9.880 4.241 ( -0.445 -0.257 6.658) 6.678 4.896 ( 6.989 4.035 14.712) 16.780 5.132 ( 6.238 3.602 -16.511) 18.014 5.806 ( 5.802 3.350 -15.196) 16.607 6.827 ( -4.830 -2.788 5.143) 7.586 7.394 ( 1.103 0.637 0.244) 1.297 8.066 ( 3.537 2.042 16.433) 16.933 9.383 ( 0.033 0.019 -11.656) 11.656 9.655 ( -2.612 -1.508 -0.032) 3.017 9.958 ( -6.829 -3.943 -4.516) 9.087 10.216 ( -1.761 -1.017 6.884) 7.178 10.388 ( -4.760 -2.748 1.842) 5.797 11.287 ( 1.132 0.654 1.137) 1.733 12.407 ( 0.111 0.064 -0.639) 0.652 12.852 ( 10.464 6.041 -8.764) 14.927 18.023 ( 1.165 0.673 -0.275) 1.373 18.289 ( 0.234 0.135 0.336) 0.432 18.368 ( 0.979 0.565 -1.556) 1.923 19.565 ( 0.109 0.063 -0.582) 0.596 19.655 ( 2.898 1.673 -0.881) 3.460 20.302 ( -1.430 -0.826 1.064) 1.964 40.412 ( -0.526 -0.304 3.366) 3.420 40.460 ( -1.425 -0.823 -0.186) 1.656 40.799 ( 1.971 1.138 -1.800) 2.901 62.564 ( 7.110 4.105 5.055) 9.642 63.222 ( 4.787 2.764 -12.466) 13.636 65.057 ( -35.377 -20.425 20.578) 45.741 ======================= Grid point 235 (79/116) ======================= q-point: (-0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -9.790 -5.652 2.079) 11.494 1.625 ( -15.665 -9.044 3.358) 18.397 2.661 ( -15.061 -8.696 -9.576) 19.853 3.259 ( -5.147 -2.972 13.081) 14.368 3.410 ( -22.635 -13.068 26.773) 37.416 3.855 ( 5.745 3.317 -11.006) 12.850 4.339 ( 3.852 2.224 9.742) 10.709 5.083 ( 3.864 2.231 -6.215) 7.650 5.132 ( 1.890 1.091 0.040) 2.183 5.869 ( 9.727 5.616 -16.062) 19.600 6.752 ( -4.422 -2.553 3.108) 5.978 7.391 ( -1.440 -0.831 -0.389) 1.708 8.341 ( 5.423 3.131 38.195) 38.705 9.276 ( -0.715 -0.413 -20.410) 20.427 9.558 ( -4.088 -2.360 -4.789) 6.725 9.848 ( -2.793 -1.612 4.747) 5.738 10.221 ( -2.311 -1.335 6.550) 7.073 10.304 ( -2.819 -1.627 -0.851) 3.364 11.308 ( -0.460 -0.266 2.343) 2.403 12.279 ( -5.439 -3.140 -10.452) 12.194 13.131 ( 15.353 8.864 -2.768) 17.943 18.060 ( 2.330 1.345 -0.405) 2.720 18.290 ( -0.241 -0.139 0.058) 0.285 18.373 ( 0.469 0.271 -1.644) 1.731 19.556 ( -0.604 -0.349 -0.447) 0.829 19.716 ( 3.193 1.843 -1.226) 3.885 20.264 ( -2.080 -1.201 -1.209) 2.689 40.408 ( -1.019 -0.588 -0.032) 1.177 40.451 ( -0.617 -0.356 4.400) 4.458 40.820 ( 1.591 0.918 -3.896) 4.307 62.738 ( 4.907 2.833 0.583) 5.697 63.294 ( 5.601 3.234 5.903) 8.757 64.512 ( -25.629 -14.797 22.119) 36.947 ======================= Grid point 240 (80/116) ======================= q-point: ( 0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.000 1.069 18.674) 18.704 1.371 ( 0.000 8.375 19.920) 21.609 2.440 ( 0.000 4.332 11.400) 12.196 3.310 ( 0.000 0.468 17.131) 17.137 3.798 ( 0.000 3.865 34.763) 34.977 4.290 ( -0.000 0.966 -12.363) 12.401 4.334 ( 0.000 -2.447 0.055) 2.448 4.578 ( -0.000 4.027 -17.673) 18.126 5.156 ( 0.000 -3.623 8.530) 9.268 6.104 ( -0.000 -4.854 -2.691) 5.550 6.735 ( 0.000 0.626 6.850) 6.879 7.347 ( 0.000 0.997 3.927) 4.051 7.817 ( -0.000 3.085 -23.971) 24.168 9.370 ( -0.000 5.417 -2.951) 6.168 9.692 ( 0.000 -0.683 8.276) 8.304 10.370 ( 0.000 -4.028 4.506) 6.044 10.454 ( 0.000 -1.028 4.125) 4.251 10.605 ( -0.000 1.757 -0.476) 1.820 11.209 ( -0.000 1.474 -16.447) 16.513 11.844 ( 0.000 -7.448 8.389) 11.218 13.421 ( -0.000 -3.741 -17.536) 17.931 18.139 ( -0.000 -0.619 -1.155) 1.310 18.159 ( -0.000 1.091 -0.943) 1.442 18.273 ( -0.000 0.898 -2.350) 2.516 19.482 ( -0.000 1.391 -0.171) 1.402 19.504 ( -0.000 1.487 -0.638) 1.618 20.310 ( 0.000 -0.734 5.635) 5.683 40.328 ( 0.000 0.790 3.436) 3.525 40.655 ( 0.000 0.549 3.622) 3.664 40.692 ( -0.000 -1.787 -5.621) 5.898 62.188 ( -0.000 1.717 -6.241) 6.473 62.951 ( -0.000 6.944 -6.820) 9.733 67.824 ( 0.000 -29.979 10.718) 31.837 ======================= Grid point 241 (81/116) ======================= q-point: ( 0.40 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 7.289 2.570 15.586) 17.397 1.589 ( 1.011 10.350 15.256) 18.463 2.563 ( -0.292 4.038 11.625) 12.310 3.409 ( -1.009 -0.906 14.283) 14.347 4.021 ( -0.627 2.961 19.817) 20.047 4.171 ( -3.568 1.639 -10.816) 11.506 4.364 ( 3.821 -2.554 5.790) 7.392 4.580 ( 7.404 5.498 -15.877) 18.360 5.118 ( -6.153 -4.579 6.188) 9.855 6.011 ( -2.497 -6.640 -2.603) 7.557 6.800 ( 1.583 0.000 7.570) 7.734 7.369 ( -1.462 1.782 2.130) 3.139 7.747 ( 3.586 3.446 -14.921) 15.728 9.409 ( 1.016 6.867 -6.534) 9.533 9.732 ( -0.575 -1.268 7.598) 7.724 10.340 ( -1.712 -4.350 3.000) 5.554 10.427 ( -3.513 -0.648 0.961) 3.699 10.637 ( 0.825 -1.112 2.183) 2.585 11.144 ( 1.858 5.172 -14.233) 15.257 11.826 ( -0.296 -7.025 10.822) 12.906 13.242 ( -2.327 -4.665 -17.737) 18.487 18.101 ( -1.514 -1.728 -1.375) 2.677 18.186 ( 1.573 2.065 -0.658) 2.678 18.279 ( 1.013 1.160 -1.745) 2.327 19.497 ( 0.455 1.349 -0.054) 1.425 19.523 ( 1.226 1.635 -1.443) 2.501 20.334 ( -0.417 -1.034 4.967) 5.090 40.362 ( 0.196 0.688 4.090) 4.152 40.628 ( -1.252 -1.842 -4.580) 5.092 40.685 ( 0.583 0.620 2.163) 2.325 62.188 ( 1.978 2.031 -3.873) 4.800 62.997 ( 2.441 9.584 -9.900) 13.994 67.440 ( -19.402 -33.086 16.560) 41.778 ======================= Grid point 242 (82/116) ======================= q-point: ( 0.50 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -1.079 7.395 11.087) 13.370 1.843 ( 11.723 7.339 7.176) 15.582 2.633 ( -3.737 0.500 12.195) 12.764 3.443 ( -3.583 -2.709 11.929) 12.747 4.070 ( 0.082 2.298 -5.388) 5.858 4.135 ( -1.253 -0.731 6.924) 7.074 4.459 ( 2.822 -2.875 9.059) 9.914 4.676 ( 10.384 7.073 -17.816) 21.801 4.969 ( -11.298 -3.688 6.473) 13.533 5.876 ( -3.435 -5.908 -4.318) 8.084 6.875 ( 1.929 -2.492 8.020) 8.617 7.368 ( -1.735 3.336 -0.903) 3.867 7.788 ( 4.886 2.971 -2.581) 6.274 9.424 ( 0.371 6.077 -11.378) 12.905 9.751 ( -1.261 -2.127 6.972) 7.397 10.284 ( -2.136 -3.428 0.466) 4.066 10.350 ( -5.252 -0.924 -0.060) 5.333 10.609 ( -1.626 -4.326 -0.259) 4.629 11.183 ( 2.688 7.843 -5.181) 9.777 11.891 ( 5.460 -2.297 11.279) 12.740 13.028 ( -3.477 -5.316 -17.357) 18.483 18.051 ( -1.506 -1.522 -1.088) 2.402 18.230 ( 1.707 1.809 -0.158) 2.492 18.299 ( 1.467 1.138 -1.515) 2.396 19.521 ( 0.918 1.364 0.016) 1.644 19.549 ( 1.458 1.361 -1.816) 2.698 20.344 ( -0.693 -1.213 3.939) 4.179 40.398 ( 0.040 0.325 4.416) 4.428 40.562 ( -1.624 -1.462 -3.083) 3.779 40.714 ( 1.075 0.675 0.440) 1.343 62.239 ( 3.775 2.352 -0.620) 4.490 63.060 ( 2.845 10.710 -13.313) 17.321 66.859 ( -28.621 -32.262 19.935) 47.512 ======================= Grid point 243 (83/116) ======================= q-point: ( 0.60 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -7.636 8.915 5.187) 12.833 2.102 ( 6.786 3.130 -0.559) 7.494 2.667 ( 0.785 -1.373 13.836) 13.926 3.417 ( -5.054 -3.406 11.525) 13.037 4.023 ( -3.897 -3.932 -3.377) 6.484 4.145 ( 0.167 -2.496 1.727) 3.040 4.433 ( -5.069 -5.314 -1.389) 7.474 4.801 ( 7.011 7.582 -4.813) 11.393 4.874 ( -2.813 2.404 5.556) 6.676 5.748 ( -1.557 -3.021 -8.057) 8.744 6.902 ( -0.024 -5.852 6.141) 8.482 7.377 ( -0.366 4.773 -1.941) 5.166 7.924 ( 4.906 2.667 11.556) 12.834 9.381 ( -0.236 4.536 -15.784) 16.425 9.740 ( -2.318 -3.205 5.415) 6.705 10.176 ( -5.179 -2.268 -7.827) 9.655 10.283 ( -3.254 -1.247 5.564) 6.565 10.520 ( -2.712 -5.066 -1.806) 6.023 11.277 ( 0.186 7.029 3.899) 8.041 12.115 ( 12.289 3.440 8.980) 15.604 12.802 ( -3.320 -5.483 -17.458) 18.597 18.016 ( -0.650 -0.891 -0.640) 1.275 18.268 ( 1.115 1.238 0.255) 1.685 18.324 ( 1.539 0.958 -1.426) 2.307 19.549 ( 0.797 1.313 -0.273) 1.560 19.575 ( 1.889 1.118 -1.274) 2.538 20.341 ( -0.962 -1.346 2.497) 2.996 40.426 ( -0.302 -0.197 4.006) 4.023 40.510 ( -1.543 -0.947 -1.227) 2.187 40.739 ( 1.564 0.800 -1.219) 2.139 62.351 ( 5.639 2.783 4.438) 7.697 63.105 ( 2.336 10.824 -15.532) 19.075 66.198 ( -32.462 -30.297 18.937) 48.274 ======================= Grid point 244 (84/116) ======================= q-point: (-0.30 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -10.747 7.574 2.786) 13.440 2.058 ( -9.247 -3.011 -0.255) 9.728 2.826 ( 6.889 -1.081 5.834) 9.092 3.388 ( -5.277 -2.322 13.616) 14.786 3.809 ( -6.443 -10.504 -8.040) 14.713 4.047 ( -8.825 -8.336 2.848) 12.469 4.329 ( -4.354 1.293 6.309) 7.774 4.915 ( 6.094 2.124 -11.750) 13.406 5.002 ( 3.869 8.195 12.911) 15.774 5.675 ( 2.150 2.218 -13.074) 13.434 6.852 ( -1.738 -7.591 3.089) 8.378 7.411 ( -0.070 3.981 -0.623) 4.030 8.160 ( 5.653 2.715 26.429) 27.163 9.292 ( -0.445 3.191 -20.338) 20.592 9.684 ( -3.515 -3.603 1.163) 5.166 10.010 ( -6.166 -1.836 -5.022) 8.162 10.276 ( -1.638 -1.084 5.943) 6.259 10.410 ( -2.969 -4.874 -2.659) 6.296 11.360 ( -2.423 5.649 7.939) 10.040 12.388 ( 4.628 2.764 1.975) 5.741 12.642 ( 8.027 -1.144 -14.112) 16.276 18.008 ( 0.685 -0.126 -0.367) 0.787 18.291 ( 0.328 0.699 0.323) 0.837 18.345 ( 1.217 0.650 -1.318) 1.908 19.563 ( 0.127 0.867 -0.637) 1.083 19.618 ( 2.655 1.258 -0.493) 2.979 20.320 ( -1.376 -1.467 0.684) 2.124 40.433 ( -0.639 -0.910 1.403) 1.790 40.483 ( -1.246 -0.313 2.284) 2.621 40.762 ( 1.825 0.893 -2.730) 3.403 62.533 ( 7.046 3.332 9.201) 12.059 63.143 ( 2.752 10.427 -12.304) 16.361 65.512 ( -32.492 -27.498 15.830) 45.414 ======================= Grid point 245 (85/116) ======================= q-point: (-0.20 0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( -14.015 4.692 1.838) 14.893 1.837 ( -13.836 -5.493 6.747) 16.344 2.761 ( -10.806 -6.424 -5.665) 13.789 3.394 ( -4.383 -4.052 13.766) 15.004 3.661 ( 3.351 -5.156 -2.419) 6.608 3.811 ( -13.191 -7.797 11.651) 19.249 4.376 ( 1.074 2.048 9.017) 9.309 4.920 ( 4.579 -1.468 -13.994) 14.797 5.200 ( 1.053 6.332 9.152) 11.179 5.700 ( 6.672 9.144 -14.806) 18.638 6.764 ( -1.689 -7.686 1.611) 8.032 7.424 ( -1.703 1.578 0.306) 2.342 8.526 ( 8.411 3.003 41.009) 41.970 9.138 ( -1.913 1.507 -27.307) 27.415 9.587 ( -4.064 -1.960 -1.166) 4.660 9.909 ( -3.185 -1.571 2.359) 4.263 10.261 ( -2.171 -3.269 0.224) 3.931 10.321 ( -1.594 -2.432 2.274) 3.691 11.404 ( -4.587 4.565 7.282) 9.742 12.260 ( -6.007 -2.861 -14.129) 15.618 12.905 ( 18.474 5.879 -2.323) 19.526 18.029 ( 1.998 0.443 -0.520) 2.111 18.296 ( -0.366 0.206 0.053) 0.423 18.357 ( 0.653 0.503 -1.277) 1.520 19.562 ( -0.522 0.392 -0.487) 0.815 19.672 ( 2.942 1.267 -0.857) 3.316 20.277 ( -1.997 -1.535 -0.953) 2.693 40.413 ( -0.837 -1.207 -0.201) 1.482 40.491 ( -0.666 -0.105 4.529) 4.579 40.774 ( 1.481 0.804 -4.272) 4.593 62.699 ( 3.198 3.682 -1.352) 5.061 63.299 ( 8.351 9.381 10.031) 16.074 64.889 ( -25.983 -22.330 15.804) 37.730 ======================= Grid point 251 (86/116) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 0.000 -0.282 13.036) 13.040 1.807 ( 0.000 14.247 12.155) 18.727 2.692 ( 0.000 5.449 10.595) 11.914 3.499 ( 0.000 -2.061 13.717) 13.871 4.129 ( 0.000 2.466 0.918) 2.631 4.208 ( -0.000 -4.434 -6.359) 7.752 4.269 ( -0.000 6.827 0.072) 6.827 4.511 ( -0.000 2.186 -2.113) 3.040 5.166 ( 0.000 -3.671 3.986) 5.419 5.950 ( 0.000 -9.783 0.939) 9.828 6.836 ( 0.000 -0.350 7.005) 7.014 7.405 ( -0.000 2.922 -2.085) 3.589 7.692 ( -0.000 3.466 -1.489) 3.772 9.421 ( -0.000 9.268 -11.871) 15.060 9.769 ( 0.000 -2.074 6.687) 7.002 10.325 ( 0.000 -4.165 0.468) 4.192 10.452 ( -0.000 -0.891 -0.750) 1.165 10.614 ( -0.000 -2.631 -1.721) 3.144 11.118 ( -0.000 9.723 -8.046) 12.620 11.830 ( 0.000 -9.254 14.109) 16.873 13.087 ( -0.000 -5.593 -18.702) 19.520 18.086 ( -0.000 -2.305 -1.330) 2.661 18.192 ( -0.000 2.724 -0.442) 2.760 18.273 ( -0.000 1.381 -1.184) 1.819 19.507 ( -0.000 1.430 -0.006) 1.430 19.521 ( -0.000 1.821 -1.304) 2.240 20.356 ( 0.000 -1.510 4.220) 4.482 40.397 ( 0.000 0.547 4.687) 4.718 40.591 ( -0.000 -1.728 -3.884) 4.251 40.696 ( 0.000 0.486 0.819) 0.953 62.175 ( -0.000 1.963 -0.485) 2.022 63.014 ( -0.000 13.475 -12.601) 18.449 67.360 ( 0.000 -37.419 14.757) 40.224 ======================= Grid point 252 (87/116) ======================= q-point: ( 0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 10.318 -0.667 9.996) 14.381 1.979 ( -3.789 15.418 5.480) 16.796 2.774 ( -3.130 2.396 8.435) 9.310 3.550 ( -2.256 -3.394 13.688) 14.282 4.050 ( -1.781 -0.480 -7.603) 7.824 4.183 ( -0.357 -3.095 3.343) 4.570 4.386 ( 6.249 5.639 -5.785) 10.213 4.546 ( 2.506 3.296 -3.267) 5.274 5.117 ( -4.914 -1.955 4.441) 6.906 5.839 ( -2.566 -10.343 0.668) 10.678 6.880 ( 0.697 -2.112 6.705) 7.064 7.400 ( -0.653 3.859 -5.523) 6.769 7.787 ( 2.743 3.314 12.283) 13.015 9.402 ( -0.723 9.195 -18.470) 20.645 9.784 ( -0.414 -3.161 6.014) 6.807 10.267 ( -1.362 -3.262 -4.196) 5.486 10.411 ( -2.858 -0.890 -0.487) 3.033 10.561 ( -0.226 -4.389 -3.402) 5.558 11.221 ( 2.523 12.587 -0.195) 12.839 11.869 ( 2.672 -7.253 15.740) 17.535 12.894 ( -1.635 -5.978 -18.314) 19.334 18.048 ( -0.921 -1.982 -0.993) 2.400 18.225 ( 1.101 2.503 -0.113) 2.737 18.285 ( 0.706 1.291 -0.907) 1.729 19.524 ( 0.507 1.306 0.022) 1.401 19.536 ( 0.594 1.844 -1.288) 2.326 20.363 ( -0.355 -1.824 3.233) 3.729 40.432 ( -0.071 0.052 4.664) 4.665 40.549 ( -0.716 -1.206 -2.334) 2.723 40.705 ( 0.524 0.439 -0.818) 1.066 62.220 ( 2.152 2.066 3.263) 4.421 63.062 ( 0.524 15.533 -15.800) 22.163 66.987 ( -13.646 -37.818 14.743) 42.823 ======================= Grid point 253 (88/116) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 9.665 1.756 7.598) 12.419 2.053 ( -3.617 12.924 -1.637) 13.520 2.748 ( -5.019 -2.143 5.429) 7.698 3.544 ( -4.584 -5.310 14.485) 16.094 4.016 ( 2.619 -1.834 -6.098) 6.885 4.103 ( -5.619 -8.116 1.460) 9.979 4.459 ( 0.397 4.126 -4.222) 5.916 4.618 ( 7.703 6.313 -10.582) 14.532 5.086 ( -4.531 2.201 11.529) 12.581 5.694 ( -2.699 -8.121 -3.816) 9.370 6.888 ( -0.746 -5.268 4.745) 7.129 7.403 ( 0.407 4.744 -4.089) 6.276 7.994 ( 4.156 3.255 22.910) 23.511 9.320 ( -1.345 7.961 -24.250) 25.559 9.772 ( -1.526 -4.536 5.061) 6.966 10.162 ( -2.819 -1.990 -8.940) 9.583 10.357 ( -3.026 -1.104 2.579) 4.126 10.481 ( -1.566 -5.044 -2.873) 6.012 11.398 ( 1.396 12.002 6.334) 13.642 12.012 ( 9.239 -2.500 12.764) 15.954 12.680 ( -3.071 -5.578 -17.479) 18.603 18.013 ( -0.751 -1.288 -0.532) 1.583 18.265 ( 1.127 1.841 0.172) 2.166 18.305 ( 1.048 1.079 -0.811) 1.709 19.550 ( 1.170 1.332 0.115) 1.776 19.554 ( 0.619 1.573 -1.108) 2.021 20.354 ( -0.713 -2.006 1.970) 2.901 40.451 ( -0.441 -0.837 2.712) 2.873 40.521 ( -0.941 -0.385 0.688) 1.228 40.712 ( 1.111 0.576 -2.207) 2.537 62.333 ( 4.668 2.322 7.988) 9.539 63.103 ( 0.223 16.183 -17.912) 24.140 66.437 ( -22.091 -36.331 13.042) 44.475 ======================= Grid point 254 (89/116) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( -10.043 10.329 2.151) 14.566 2.128 ( 0.425 0.670 -0.426) 0.901 2.719 ( 4.165 -3.898 2.413) 6.194 3.519 ( -3.511 -7.573 15.601) 17.694 3.822 ( -12.462 -6.576 -7.965) 16.186 4.009 ( 1.866 -8.054 -2.947) 8.777 4.465 ( -3.518 4.015 4.387) 6.910 4.730 ( 7.696 3.745 -11.944) 14.694 5.172 ( -1.298 5.907 15.859) 16.973 5.582 ( 1.133 -0.872 -10.175) 10.275 6.821 ( -2.238 -7.828 1.876) 8.355 7.440 ( 0.693 4.066 -1.382) 4.350 8.290 ( 5.915 3.048 32.376) 33.052 9.187 ( -1.444 6.439 -28.727) 29.475 9.713 ( -3.224 -4.801 2.098) 6.152 10.037 ( -3.618 -1.603 -6.228) 7.379 10.330 ( -2.038 -1.327 3.872) 4.573 10.380 ( -2.252 -5.167 -2.699) 6.249 11.545 ( -2.829 8.606 10.830) 14.119 12.290 ( 16.210 2.564 6.469) 17.640 12.457 ( -4.598 -3.980 -16.922) 17.981 17.996 ( 0.070 -0.532 -0.246) 0.590 18.294 ( 0.527 1.071 0.220) 1.214 18.327 ( 1.077 0.877 -0.712) 1.561 19.568 ( 0.140 1.341 -0.660) 1.501 19.589 ( 2.008 1.213 0.042) 2.347 20.328 ( -1.162 -2.049 0.535) 2.416 40.439 ( -0.776 -1.359 0.276) 1.589 40.519 ( -0.947 -0.106 3.245) 3.382 40.723 ( 1.520 0.821 -2.928) 3.400 62.518 ( 6.653 2.847 10.928) 13.107 63.146 ( 1.347 15.662 -14.414) 21.327 65.790 ( -26.047 -33.593 9.767) 43.616 ======================= Grid point 255 (90/116) ======================= q-point: (-0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( -14.520 8.010 1.219) 16.627 2.030 ( -9.001 -3.843 5.931) 11.444 2.769 ( 0.696 -4.312 -2.642) 5.105 3.435 ( -2.581 -13.942 1.264) 14.236 3.616 ( -4.133 2.772 4.341) 6.603 3.921 ( -1.960 -9.083 3.872) 10.067 4.479 ( -3.465 1.241 9.354) 10.052 4.753 ( 3.577 -1.051 -11.341) 11.938 5.315 ( -0.417 4.976 9.138) 10.413 5.613 ( 6.022 11.407 -10.670) 16.740 6.713 ( -1.710 -9.176 0.598) 9.353 7.464 ( -0.889 1.776 -0.013) 1.986 8.676 ( 8.699 2.636 37.035) 38.134 9.006 ( -2.215 4.028 -29.221) 29.580 9.627 ( -3.298 -2.015 0.195) 3.870 9.944 ( -2.714 -2.867 -0.140) 3.950 10.252 ( -3.228 -4.634 -2.685) 6.253 10.340 ( -0.323 -1.875 3.899) 4.338 11.609 ( -6.073 5.349 10.343) 13.133 12.231 ( -5.811 -1.285 -17.106) 18.112 12.640 ( 18.370 4.659 1.495) 19.010 18.002 ( 1.128 0.020 -0.345) 1.180 18.304 ( -0.227 0.316 -0.003) 0.389 18.346 ( 0.773 0.908 -0.621) 1.345 19.573 ( -0.413 0.885 -0.375) 1.046 19.636 ( 2.383 1.133 -0.332) 2.660 20.286 ( -1.652 -1.857 -0.503) 2.535 40.412 ( -0.820 -1.520 -0.135) 1.732 40.526 ( -0.602 -0.238 3.172) 3.237 40.734 ( 1.221 0.972 -3.143) 3.509 62.683 ( 2.679 4.649 -1.337) 5.529 63.320 ( 9.100 12.657 6.972) 17.077 65.135 ( -23.888 -29.053 8.001) 38.454 ======================= Grid point 262 (91/116) ======================= q-point: ( 0.50 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 0.000 -3.090 8.056) 8.629 2.181 ( -0.000 14.940 -0.038) 14.940 2.872 ( 0.000 1.909 5.163) 5.505 3.632 ( 0.000 -4.477 15.361) 16.000 3.962 ( -0.000 -8.812 -7.999) 11.901 4.191 ( -0.000 4.224 0.871) 4.313 4.343 ( -0.000 4.196 -7.792) 8.850 4.563 ( -0.000 5.558 -1.446) 5.743 5.156 ( 0.000 -0.978 2.101) 2.317 5.763 ( 0.000 -12.723 1.771) 12.846 6.900 ( 0.000 -2.170 5.882) 6.270 7.396 ( -0.000 3.691 -6.503) 7.478 7.920 ( 0.000 3.642 23.178) 23.463 9.352 ( -0.000 10.639 -26.729) 28.769 9.787 ( 0.000 -4.425 4.773) 6.508 10.211 ( -0.000 -2.873 -7.062) 7.624 10.410 ( -0.000 -2.045 -1.754) 2.694 10.513 ( 0.000 -3.348 -1.017) 3.499 11.330 ( -0.000 14.201 1.393) 14.269 11.891 ( 0.000 -8.317 19.293) 21.009 12.734 ( -0.000 -4.963 -17.047) 17.755 18.031 ( -0.000 -1.839 -0.729) 1.978 18.241 ( -0.000 2.605 0.139) 2.609 18.287 ( -0.000 1.226 -0.544) 1.341 19.528 ( -0.000 1.010 -0.335) 1.064 19.546 ( -0.000 2.253 -0.579) 2.327 20.365 ( 0.000 -2.246 2.430) 3.309 40.459 ( 0.000 -0.734 3.432) 3.510 40.537 ( 0.000 -0.443 -0.067) 0.448 40.694 ( -0.000 0.357 -2.112) 2.142 62.254 ( 0.000 2.023 6.709) 7.007 63.103 ( -0.000 18.256 -18.879) 26.262 66.815 ( 0.000 -39.993 11.354) 41.574 ======================= Grid point 263 (92/116) ======================= q-point: ( 0.60 0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 12.018 -3.153 5.877) 13.744 2.245 ( -4.033 10.600 -5.949) 12.807 2.860 ( -6.071 0.887 1.860) 6.411 3.645 ( -3.322 -10.134 15.717) 18.994 3.863 ( 3.472 -6.343 -6.547) 9.755 4.175 ( -6.331 -1.199 -0.349) 6.453 4.396 ( 6.611 7.314 -7.513) 12.395 4.597 ( -0.919 6.763 -3.286) 7.575 5.184 ( 1.259 2.086 4.993) 5.556 5.623 ( -2.359 -12.354 -1.517) 12.668 6.898 ( -1.737 -3.861 4.333) 6.059 7.401 ( 1.096 3.834 -4.355) 5.905 8.154 ( 2.273 3.505 30.232) 30.520 9.238 ( -1.331 10.662 -33.069) 34.771 9.767 ( -0.241 -5.773 3.658) 6.839 10.122 ( -1.673 -2.161 -7.802) 8.267 10.371 ( -0.520 -3.293 -0.270) 3.345 10.466 ( -2.090 -2.513 -0.562) 3.317 11.501 ( 4.110 12.715 0.897) 13.393 11.972 ( 2.755 -7.095 19.559) 20.988 12.580 ( -2.158 -1.571 -14.013) 14.265 18.009 ( -0.481 -1.148 -0.308) 1.282 18.271 ( 0.610 2.036 0.256) 2.140 18.299 ( 0.514 1.047 -0.293) 1.203 19.541 ( 0.709 0.927 -0.283) 1.200 19.566 ( 0.130 2.242 -0.222) 2.257 20.353 ( -0.400 -2.473 1.509) 2.924 40.459 ( -0.389 -1.377 0.865) 1.672 40.543 ( -0.410 0.018 2.677) 2.708 40.686 ( 0.618 0.584 -2.618) 2.752 62.353 ( 2.844 2.107 10.218) 10.814 63.142 ( -0.290 19.230 -20.994) 28.471 66.414 ( -10.624 -39.719 7.705) 41.831 ======================= Grid point 264 (93/116) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 14.813 -2.983 3.370) 15.482 2.192 ( -5.001 4.298 -6.793) 9.467 2.743 ( -8.020 0.899 -0.552) 8.089 3.571 ( -3.999 -14.660 14.177) 20.782 3.823 ( 3.350 -5.425 -9.183) 11.179 3.985 ( -11.591 -1.588 -2.621) 11.989 4.537 ( 5.009 5.238 -0.217) 7.250 4.622 ( 0.143 4.449 -4.102) 6.054 5.314 ( 2.914 5.864 10.858) 12.680 5.474 ( 0.336 -5.958 -7.894) 9.896 6.820 ( -4.317 -6.123 1.660) 7.673 7.442 ( 1.917 3.145 -1.592) 4.012 8.459 ( 4.587 2.890 34.388) 34.812 9.072 ( -1.971 9.388 -35.636) 36.905 9.715 ( -1.511 -5.868 1.594) 6.265 10.025 ( -2.157 -1.950 -5.006) 5.789 10.329 ( -0.637 -5.249 1.269) 5.438 10.393 ( -3.350 -1.157 -1.322) 3.783 11.679 ( 4.065 7.324 0.973) 8.433 12.109 ( 7.378 -5.466 13.115) 16.010 12.459 ( -4.399 5.369 -9.032) 11.391 17.993 ( -0.364 -0.348 0.009) 0.504 18.296 ( 0.558 1.035 0.048) 1.176 18.319 ( 0.749 1.079 0.048) 1.314 19.563 ( 1.119 0.751 -0.176) 1.359 19.588 ( 0.251 2.142 0.108) 2.159 20.327 ( -0.857 -2.469 0.552) 2.671 40.439 ( -0.751 -1.463 0.064) 1.646 40.549 ( -0.656 -0.313 1.829) 1.968 40.694 ( 1.081 1.045 -1.444) 2.084 62.520 ( 5.459 2.532 11.445) 12.931 63.183 ( 0.756 18.456 -18.059) 25.833 65.854 ( -17.567 -37.562 3.329) 41.601 ======================= Grid point 265 (94/116) ======================= q-point: (-0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( -1.491 -2.582 -0.000) 2.981 2.101 ( -2.148 -3.720 0.000) 4.295 2.697 ( 1.417 2.455 0.000) 2.835 3.380 ( -8.352 -14.466 0.000) 16.704 3.753 ( -1.330 -2.304 -0.000) 2.661 3.836 ( -2.303 -3.988 0.000) 4.605 4.580 ( -1.581 -2.739 0.000) 3.162 4.652 ( 1.488 2.578 0.000) 2.977 5.388 ( -0.048 -0.083 -0.000) 0.095 5.574 ( 8.024 13.898 0.000) 16.048 6.682 ( -4.609 -7.983 -0.000) 9.218 7.480 ( 0.587 1.016 0.000) 1.173 8.764 ( 2.874 4.978 0.000) 5.748 8.923 ( 2.000 3.465 -0.000) 4.001 9.647 ( -1.633 -2.829 -0.000) 3.266 9.949 ( -2.186 -3.786 0.000) 4.372 10.249 ( -3.016 -5.224 -0.000) 6.032 10.347 ( -0.699 -1.211 -0.000) 1.399 11.749 ( -0.145 -0.252 0.000) 0.291 12.205 ( -0.250 -0.434 -0.000) 0.501 12.497 ( 5.788 10.025 -0.000) 11.576 17.991 ( 0.139 0.241 -0.000) 0.278 18.308 ( 0.100 0.173 0.000) 0.199 18.342 ( 0.687 1.190 -0.000) 1.374 19.582 ( 0.341 0.591 0.000) 0.682 19.618 ( 1.043 1.807 0.000) 2.087 20.289 ( -1.230 -2.131 0.000) 2.460 40.411 ( -0.911 -1.578 0.000) 1.823 40.542 ( -0.308 -0.533 0.000) 0.615 40.717 ( 0.769 1.331 0.000) 1.537 62.679 ( 2.815 4.876 0.000) 5.631 63.330 ( 8.223 14.242 -0.000) 16.445 65.221 ( -19.395 -33.593 0.000) 38.789 ======================= Grid point 274 (95/116) ======================= q-point: (-0.40 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 0.000 -4.566 4.304) 6.275 2.272 ( -0.000 1.846 -11.387) 11.535 2.943 ( -0.000 2.398 -0.527) 2.456 3.631 ( 0.000 -14.795 9.123) 17.382 3.761 ( -0.000 -4.468 -1.506) 4.715 4.235 ( -0.000 0.278 -3.637) 3.648 4.360 ( -0.000 7.409 -2.450) 7.803 4.658 ( -0.000 6.850 -1.969) 7.128 5.206 ( -0.000 4.093 1.331) 4.305 5.511 ( 0.000 -13.505 -0.964) 13.539 6.911 ( 0.000 -3.663 3.878) 5.334 7.394 ( -0.000 3.177 -3.404) 4.656 8.383 ( 0.000 3.075 33.477) 33.618 9.113 ( -0.000 12.028 -38.904) 40.720 9.729 ( 0.000 -6.734 2.429) 7.159 10.069 ( -0.000 -2.376 -5.876) 6.339 10.339 ( 0.000 -3.840 0.585) 3.885 10.461 ( -0.000 -1.782 -1.390) 2.260 11.527 ( -0.000 5.880 -5.967) 8.378 12.043 ( 0.000 -6.387 23.734) 24.579 12.541 ( -0.000 5.975 -8.573) 10.449 18.004 ( 0.000 -0.481 0.014) 0.482 18.285 ( -0.000 1.439 0.131) 1.445 18.304 ( -0.000 1.124 0.298) 1.163 19.542 ( -0.000 0.782 -0.058) 0.784 19.586 ( -0.000 2.451 0.064) 2.452 20.341 ( 0.000 -2.726 1.061) 2.925 40.452 ( 0.000 -1.411 0.213) 1.427 40.561 ( 0.000 -0.269 1.305) 1.332 40.675 ( -0.000 0.975 -0.833) 1.282 62.422 ( 0.000 2.003 11.740) 11.909 63.181 ( -0.000 20.271 -23.199) 30.808 66.155 ( 0.000 -40.482 2.274) 40.546 ======================= Grid point 275 (96/116) ======================= q-point: (-0.30 -0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 12.493 -5.476 1.930) 13.777 2.164 ( -0.803 -5.166 -11.441) 12.579 2.881 ( -6.306 -1.003 -1.648) 6.595 3.577 ( -0.558 -9.525 10.428) 14.134 3.676 ( -1.018 -6.616 -7.811) 10.287 4.122 ( -7.970 -1.872 -4.939) 9.561 4.455 ( 5.393 3.587 -4.888) 8.115 4.701 ( -1.891 4.779 4.341) 6.727 5.295 ( 5.364 5.818 -9.884) 12.662 5.415 ( 0.393 -5.765 10.669) 12.133 6.857 ( -4.370 -4.795 1.790) 6.730 7.422 ( 2.080 2.224 -1.631) 3.455 8.648 ( 2.286 2.860 28.248) 28.484 8.949 ( -1.305 10.419 -34.973) 36.515 9.677 ( -0.155 -6.398 1.112) 6.496 10.003 ( -1.016 -2.526 -3.700) 4.593 10.306 ( -0.794 -4.391 2.283) 5.013 10.411 ( -2.061 -1.689 -3.140) 4.119 11.560 ( 7.058 0.160 -9.524) 11.855 12.141 ( 0.250 -6.301 21.807) 22.700 12.571 ( -3.148 13.946 -3.459) 14.709 18.001 ( -0.392 0.358 0.297) 0.609 18.296 ( 0.332 0.522 -0.148) 0.636 18.323 ( 0.365 1.222 0.811) 1.512 19.554 ( 0.658 0.521 0.181) 0.859 19.611 ( -0.052 2.569 0.332) 2.591 20.317 ( -0.458 -2.725 0.642) 2.837 40.436 ( -0.505 -1.394 0.107) 1.487 40.552 ( -0.190 -0.557 -1.972) 2.058 40.696 ( 0.404 1.359 2.233) 2.645 62.547 ( 3.153 2.319 11.030) 11.704 63.216 ( 0.644 19.128 -20.999) 28.412 65.705 ( -8.461 -38.857 -3.401) 39.912 ======================= Grid point 285 (97/116) ======================= q-point: (-0.30 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 0.000 -7.157 0.281) 7.163 2.009 ( -0.000 -11.010 -11.383) 15.837 2.864 ( 0.000 -10.120 0.104) 10.121 3.527 ( -0.000 -0.712 -13.076) 13.095 3.652 ( 0.000 -6.292 13.145) 14.573 4.070 ( -0.000 -10.903 -13.589) 17.422 4.395 ( -0.000 2.687 -7.752) 8.204 4.819 ( 0.000 5.195 11.308) 12.444 5.204 ( -0.000 2.730 -13.042) 13.324 5.487 ( 0.000 3.987 15.786) 16.281 6.864 ( 0.000 -4.924 0.864) 5.000 7.407 ( -0.000 1.217 -1.569) 1.986 8.709 ( -0.000 10.017 -31.123) 32.695 8.940 ( 0.000 1.690 20.240) 20.311 9.626 ( 0.000 -5.954 1.135) 6.061 9.959 ( -0.000 -2.974 -3.565) 4.643 10.296 ( 0.000 -3.338 2.544) 4.197 10.383 ( -0.000 -2.646 -3.907) 4.719 11.420 ( -0.000 -2.105 -9.167) 9.406 12.213 ( 0.000 -7.004 18.200) 19.501 12.748 ( -0.000 18.191 1.333) 18.239 18.015 ( 0.000 1.267 0.506) 1.364 18.295 ( -0.000 0.078 -0.193) 0.208 18.339 ( 0.000 1.026 1.289) 1.647 19.554 ( 0.000 0.198 0.378) 0.427 19.641 ( -0.000 2.915 0.695) 2.996 20.300 ( 0.000 -2.777 0.759) 2.878 40.429 ( 0.000 -1.329 0.191) 1.343 40.525 ( -0.000 -0.561 -4.261) 4.298 40.730 ( 0.000 1.512 4.241) 4.502 62.612 ( 0.000 2.602 8.687) 9.068 63.241 ( -0.000 17.361 -19.889) 26.400 65.367 ( 0.000 -37.380 -10.212) 38.750 ======================= Grid point 342 (98/116) ======================= q-point: ( 0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 0.000 -0.000 16.726) 16.726 1.416 ( 0.000 -0.000 19.945) 19.945 2.468 ( 0.000 -0.000 10.739) 10.739 3.425 ( 0.000 -0.000 17.368) 17.368 3.989 ( 0.000 -0.000 28.774) 28.774 4.175 ( -0.000 0.000 -15.113) 15.113 4.304 ( -0.000 0.000 -15.948) 15.948 4.498 ( 0.000 -0.000 3.810) 3.810 5.236 ( 0.000 -0.000 4.362) 4.362 6.149 ( 0.000 -0.000 1.404) 1.404 6.776 ( 0.000 -0.000 7.471) 7.471 7.359 ( 0.000 -0.000 1.070) 1.070 7.653 ( -0.000 0.000 -14.029) 14.029 9.290 ( -0.000 0.000 -6.017) 6.017 9.756 ( 0.000 -0.000 8.325) 8.325 10.423 ( 0.000 -0.000 0.349) 0.349 10.541 ( -0.000 0.000 -2.870) 2.870 10.542 ( 0.000 -0.000 9.083) 9.083 11.066 ( -0.000 0.000 -19.999) 19.999 11.972 ( 0.000 -0.000 8.605) 8.605 13.327 ( -0.000 0.000 -19.912) 19.912 18.126 ( -0.000 0.000 -0.562) 0.562 18.157 ( -0.000 0.000 -0.821) 0.821 18.246 ( -0.000 0.000 -2.404) 2.404 19.468 ( 0.000 -0.000 0.213) 0.213 19.490 ( -0.000 0.000 -0.063) 0.063 20.354 ( 0.000 -0.000 5.181) 5.181 40.349 ( 0.000 -0.000 4.895) 4.895 40.670 ( -0.000 0.000 -5.705) 5.705 40.671 ( 0.000 -0.000 2.555) 2.555 62.141 ( -0.000 0.000 -2.988) 2.988 62.838 ( -0.000 0.000 -8.495) 8.495 68.137 ( 0.000 -0.000 2.466) 2.466 ======================= Grid point 343 (99/116) ======================= q-point: ( 0.40 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 3.615 2.087 14.829) 15.406 1.578 ( 2.710 1.564 15.519) 15.831 2.578 ( 2.866 1.655 10.454) 10.965 3.529 ( -1.233 -0.712 16.014) 16.078 4.045 ( -1.858 -1.072 -10.760) 10.972 4.150 ( -0.295 -0.171 13.616) 13.621 4.282 ( 8.520 4.919 -16.630) 19.322 4.540 ( -0.501 -0.289 9.700) 9.717 5.208 ( -4.248 -2.453 0.706) 4.956 6.108 ( -5.205 -3.005 2.985) 6.711 6.843 ( 1.498 0.865 7.948) 8.134 7.350 ( -0.071 -0.041 -3.537) 3.538 7.640 ( 3.110 1.795 -0.555) 3.633 9.271 ( 2.906 1.678 -10.686) 11.200 9.802 ( -0.729 -0.421 7.921) 7.965 10.393 ( -1.662 -0.959 -3.647) 4.121 10.468 ( -4.049 -2.338 2.543) 5.322 10.643 ( 2.000 1.154 2.880) 3.691 10.972 ( 3.445 1.989 -15.294) 15.803 11.989 ( -3.518 -2.031 10.967) 11.695 13.166 ( -2.139 -1.235 -20.268) 20.418 18.117 ( -1.381 -0.797 -0.973) 1.869 18.155 ( 1.364 0.788 -0.540) 1.665 18.247 ( 1.270 0.733 -1.704) 2.248 19.479 ( 0.810 0.468 0.094) 0.940 19.499 ( 0.885 0.511 -0.427) 1.108 20.379 ( -0.621 -0.359 4.451) 4.508 40.388 ( 0.223 0.129 5.564) 5.570 40.620 ( -1.173 -0.677 -4.767) 4.956 40.688 ( 0.437 0.252 1.081) 1.193 62.147 ( 1.536 0.887 -0.104) 1.777 62.819 ( 3.848 2.222 -10.870) 11.743 67.935 ( -19.578 -11.303 6.321) 23.474 ======================= Grid point 344 (100/116) ======================= q-point: ( 0.50 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -0.070 -0.041 9.722) 9.722 1.792 ( 9.618 5.553 9.736) 14.770 2.698 ( 0.978 0.565 10.793) 10.852 3.572 ( -3.859 -2.228 12.698) 13.457 3.982 ( 2.339 1.351 -6.981) 7.485 4.195 ( -1.552 -0.896 6.439) 6.684 4.396 ( 12.012 6.935 -17.668) 22.462 4.597 ( -1.454 -0.839 10.041) 10.181 5.070 ( -7.835 -4.523 0.274) 9.051 5.975 ( -8.343 -4.817 2.313) 9.907 6.940 ( 2.063 1.191 7.823) 8.178 7.314 ( -0.110 -0.063 -5.643) 5.644 7.763 ( 4.593 2.652 11.229) 12.418 9.251 ( 3.505 2.024 -16.896) 17.374 9.831 ( -1.527 -0.882 7.723) 7.922 10.303 ( -2.905 -1.677 -8.257) 8.912 10.398 ( -4.213 -2.432 3.613) 6.059 10.639 ( -1.476 -0.852 -3.932) 4.285 11.039 ( 7.386 4.264 -2.247) 8.819 12.009 ( -1.399 -0.808 13.201) 13.299 12.969 ( -3.520 -2.032 -19.967) 20.377 18.070 ( -1.985 -1.146 -0.924) 2.471 18.198 ( 2.406 1.389 -0.226) 2.788 18.269 ( 1.586 0.916 -1.293) 2.242 19.501 ( 1.188 0.686 0.013) 1.371 19.519 ( 1.386 0.800 -0.893) 1.833 20.387 ( -1.095 -0.632 3.443) 3.668 40.430 ( 0.039 0.023 5.655) 5.655 40.563 ( -1.487 -0.859 -3.169) 3.604 40.703 ( 0.749 0.432 -0.666) 1.092 62.209 ( 3.261 1.882 3.537) 5.166 62.841 ( 5.510 3.181 -13.700) 15.106 67.440 ( -30.655 -17.699 11.224) 37.135 ======================= Grid point 345 (101/116) ======================= q-point: ( 0.60 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -2.430 -1.403 4.417) 5.233 2.051 ( 8.018 4.629 3.958) 10.069 2.768 ( -0.301 -0.174 11.058) 11.064 3.549 ( -5.021 -2.899 11.152) 12.569 4.018 ( 1.581 0.913 -2.411) 3.024 4.186 ( -1.228 -0.709 1.186) 1.849 4.492 ( -1.052 -0.607 -11.414) 11.479 4.596 ( 6.476 3.739 -6.305) 9.782 4.963 ( -4.229 -2.442 11.838) 12.805 5.792 ( -8.393 -4.846 -1.859) 9.868 7.002 ( -0.991 -0.572 4.470) 4.615 7.298 ( 2.074 1.197 -3.186) 3.985 7.982 ( 5.366 3.098 22.032) 22.887 9.190 ( 3.204 1.850 -22.796) 23.094 9.830 ( -3.334 -1.925 6.326) 7.405 10.163 ( -4.103 -2.369 -9.657) 10.757 10.344 ( -3.045 -1.758 4.255) 5.520 10.560 ( -2.952 -1.704 -4.310) 5.495 11.208 ( 6.221 3.592 5.580) 9.096 12.129 ( 4.925 2.844 11.944) 13.229 12.748 ( -4.350 -2.511 -20.208) 20.823 18.027 ( -1.356 -0.783 -0.560) 1.663 18.247 ( 2.007 1.159 0.132) 2.321 18.296 ( 1.632 0.942 -1.232) 2.252 19.527 ( 1.211 0.699 -0.288) 1.428 19.548 ( 1.804 1.041 -0.695) 2.196 20.378 ( -1.514 -0.874 2.080) 2.717 40.460 ( -0.558 -0.322 4.184) 4.233 40.519 ( -1.212 -0.700 -0.427) 1.464 40.713 ( 1.193 0.689 -2.321) 2.699 62.340 ( 5.199 3.001 8.373) 10.302 62.868 ( 6.186 3.571 -15.136) 16.737 66.792 ( -36.110 -20.848 12.493) 43.527 ======================= Grid point 346 (102/116) ======================= q-point: (-0.30 0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -3.727 -2.152 1.822) 4.673 2.122 ( -3.598 -2.078 3.100) 5.184 2.872 ( 3.364 1.942 6.941) 7.954 3.516 ( -5.169 -2.985 11.860) 13.278 3.904 ( -8.820 -5.092 -8.137) 13.036 4.160 ( -3.236 -1.868 2.533) 4.514 4.361 ( -2.372 -1.369 -0.022) 2.739 4.744 ( 9.645 5.569 -11.537) 16.036 5.033 ( 1.333 0.770 16.752) 16.823 5.606 ( -4.902 -2.830 -9.105) 10.721 6.958 ( -3.841 -2.218 0.141) 4.437 7.353 ( 2.964 1.711 0.634) 3.481 8.297 ( 6.832 3.944 32.737) 33.674 9.084 ( 2.605 1.504 -27.494) 27.658 9.757 ( -5.706 -3.295 0.932) 6.655 10.025 ( -3.966 -2.290 -3.048) 5.501 10.325 ( -1.441 -0.832 3.743) 4.096 10.460 ( -3.901 -2.252 -2.827) 5.318 11.353 ( 2.085 1.203 9.690) 9.985 12.354 ( 6.275 3.623 5.518) 9.108 12.534 ( 0.563 0.325 -19.187) 19.198 18.007 ( -0.188 -0.108 -0.339) 0.402 18.281 ( 0.997 0.576 0.344) 1.202 18.322 ( 1.452 0.838 -1.282) 2.110 19.546 ( 0.783 0.452 -0.503) 1.034 19.590 ( 2.361 1.363 -0.319) 2.744 20.349 ( -1.975 -1.141 0.460) 2.327 40.454 ( -1.125 -0.649 0.333) 1.341 40.512 ( -0.812 -0.469 3.863) 3.975 40.724 ( 1.551 0.896 -3.488) 3.921 62.528 ( 5.718 3.301 7.700) 10.143 62.936 ( 8.716 5.032 -6.757) 12.122 66.070 ( -37.345 -21.561 10.777) 44.448 ======================= Grid point 353 (103/116) ======================= q-point: ( 0.40 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 0.000 -0.329 13.172) 13.176 1.704 ( 0.000 5.848 12.404) 13.713 2.654 ( 0.000 5.003 9.259) 10.524 3.635 ( 0.000 -2.053 15.444) 15.580 4.014 ( -0.000 3.338 -9.947) 10.492 4.107 ( -0.000 3.383 -16.627) 16.968 4.243 ( 0.000 0.909 7.149) 7.206 4.597 ( 0.000 -3.236 11.436) 11.885 5.215 ( -0.000 -1.801 -3.405) 3.852 6.137 ( 0.000 -6.981 5.889) 9.133 6.887 ( 0.000 0.322 7.909) 7.915 7.322 ( -0.000 1.922 -7.299) 7.548 7.678 ( 0.000 2.280 12.809) 13.010 9.190 ( -0.000 4.710 -16.793) 17.441 9.852 ( 0.000 -1.253 7.503) 7.606 10.353 ( -0.000 -1.456 -8.192) 8.320 10.494 ( 0.000 -2.924 1.998) 3.542 10.644 ( 0.000 -1.854 0.856) 2.042 10.900 ( -0.000 7.535 -7.961) 10.962 12.058 ( 0.000 -4.940 12.530) 13.468 13.026 ( -0.000 -2.362 -20.957) 21.090 18.116 ( -0.000 -1.529 -0.944) 1.797 18.147 ( -0.000 1.420 -0.335) 1.459 18.237 ( -0.000 1.484 -1.267) 1.951 19.481 ( -0.000 1.045 0.103) 1.050 19.495 ( -0.000 0.686 -0.330) 0.761 20.406 ( 0.000 -0.868 3.665) 3.766 40.428 ( 0.000 0.138 6.215) 6.217 40.591 ( -0.000 -1.037 -4.012) 4.144 40.690 ( -0.000 0.331 -0.416) 0.532 62.154 ( 0.000 1.259 3.053) 3.302 62.752 ( -0.000 5.768 -12.427) 13.700 67.973 ( 0.000 -20.233 4.794) 20.793 ======================= Grid point 354 (104/116) ======================= q-point: ( 0.50 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 6.092 0.813 10.004) 11.741 1.813 ( -1.808 6.529 6.722) 9.544 2.769 ( 0.551 4.039 8.097) 9.065 3.690 ( -2.444 -2.587 12.548) 13.043 3.948 ( -1.327 3.636 -6.405) 7.483 4.162 ( 9.572 4.719 -12.234) 16.235 4.257 ( -1.566 1.680 -0.302) 2.316 4.636 ( 0.308 -6.046 9.430) 11.206 5.135 ( -4.204 -0.451 -4.203) 5.962 6.054 ( -5.381 -9.417 5.579) 12.197 6.956 ( 1.857 -0.648 7.462) 7.717 7.290 ( -0.437 2.835 -7.358) 7.897 7.843 ( 2.598 3.001 22.061) 22.415 9.114 ( 1.218 5.730 -24.169) 24.869 9.883 ( -0.335 -2.121 7.395) 7.701 10.259 ( -1.772 -1.591 -10.858) 11.116 10.456 ( -2.778 -2.746 2.526) 4.652 10.607 ( -0.315 -3.091 -2.947) 4.283 11.004 ( 4.527 10.087 0.443) 11.065 12.093 ( -0.721 -4.925 15.160) 15.956 12.846 ( -1.557 -3.188 -20.669) 20.971 18.079 ( -1.387 -1.860 -0.796) 2.453 18.179 ( 1.633 2.173 -0.151) 2.723 18.252 ( 0.891 1.461 -0.857) 1.914 19.497 ( 0.523 1.275 0.021) 1.378 19.506 ( 0.713 0.887 -0.488) 1.238 20.413 ( -0.571 -1.264 2.702) 3.037 40.470 ( -0.106 -0.183 5.988) 5.992 40.553 ( -0.673 -0.861 -2.396) 2.634 40.688 ( 0.379 0.330 -2.065) 2.125 62.216 ( 2.112 1.857 6.564) 7.141 62.742 ( 1.797 7.808 -14.575) 16.632 67.665 ( -15.026 -25.775 6.661) 30.570 ======================= Grid point 355 (105/116) ======================= q-point: ( 0.60 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( -6.158 7.561 3.224) 10.271 1.957 ( 10.799 1.765 4.672) 11.898 2.827 ( -1.073 -1.205 6.286) 6.489 3.684 ( -4.864 -1.477 11.175) 12.276 3.978 ( 3.342 1.339 -2.564) 4.420 4.194 ( -0.904 1.553 -4.152) 4.524 4.329 ( 8.083 4.090 -8.455) 12.392 4.572 ( -3.017 -6.840 -0.361) 7.484 5.083 ( -2.515 3.310 3.934) 5.724 5.870 ( -8.677 -10.286 2.113) 13.622 7.003 ( 0.552 -3.562 3.831) 5.261 7.285 ( 0.936 4.659 -3.739) 6.047 8.107 ( 4.531 3.513 29.714) 30.262 9.007 ( 1.697 5.486 -30.076) 30.619 9.891 ( -1.899 -3.533 6.516) 7.651 10.132 ( -2.708 -1.612 -9.823) 10.316 10.402 ( -2.979 -1.840 2.519) 4.314 10.543 ( -1.470 -3.500 -2.578) 4.589 11.210 ( 6.217 10.728 3.981) 13.023 12.165 ( 1.906 -2.850 15.459) 15.835 12.638 ( -3.061 -3.698 -20.533) 21.086 18.036 ( -1.311 -1.459 -0.415) 2.005 18.229 ( 1.951 2.031 -0.032) 2.817 18.277 ( 1.134 1.251 -0.662) 1.814 19.520 ( 0.737 1.320 -0.221) 1.528 19.528 ( 1.336 1.063 -0.310) 1.735 20.400 ( -1.120 -1.563 1.513) 2.447 40.487 ( -0.816 -1.114 1.817) 2.282 40.536 ( -0.564 -0.105 2.567) 2.631 40.683 ( 0.864 0.535 -3.349) 3.499 62.349 ( 4.612 2.521 10.307) 11.570 62.756 ( 2.868 9.004 -15.166) 17.869 67.125 ( -25.044 -28.637 7.137) 38.707 ======================= Grid point 356 (106/116) ======================= q-point: ( 0.70 0.40 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( -8.699 8.414 0.212) 12.104 2.140 ( 4.648 0.421 3.766) 5.997 2.836 ( 3.102 -4.623 4.132) 6.933 3.669 ( -5.697 -0.658 11.942) 13.248 3.913 ( -6.346 -6.922 -8.639) 12.760 4.153 ( -0.214 -6.215 0.137) 6.220 4.367 ( 1.653 4.929 -3.382) 6.202 4.593 ( 7.460 4.099 -4.360) 9.563 5.151 ( -0.214 5.321 9.088) 10.533 5.632 ( -8.569 -8.507 -3.176) 12.485 6.955 ( -1.785 -5.485 -0.697) 5.810 7.351 ( 2.160 4.624 0.513) 5.130 8.452 ( 6.620 3.921 34.524) 35.371 8.874 ( 2.078 4.734 -31.412) 31.834 9.816 ( -5.439 -4.676 0.602) 7.198 10.039 ( -1.787 -1.644 -1.841) 3.047 10.364 ( -2.142 -0.880 1.768) 2.913 10.462 ( -2.147 -4.203 -1.210) 4.872 11.428 ( 3.170 9.424 7.432) 12.413 12.321 ( 7.599 0.718 11.162) 13.523 12.401 ( -4.440 -3.713 -21.310) 22.082 18.007 ( -0.568 -0.825 -0.177) 1.017 18.273 ( 1.342 1.345 0.121) 1.904 18.302 ( 1.128 1.096 -0.688) 1.717 19.540 ( 0.577 1.145 -0.302) 1.317 19.565 ( 1.965 1.260 -0.089) 2.336 20.367 ( -1.690 -1.767 0.205) 2.454 40.463 ( -1.006 -1.150 -0.036) 1.529 40.548 ( -0.768 -0.366 3.645) 3.743 40.685 ( 1.324 0.928 -3.282) 3.659 62.514 ( 4.097 3.115 3.366) 6.150 62.849 ( 7.797 9.978 -1.783) 12.788 66.439 ( -30.365 -29.216 5.208) 42.459 ======================= Grid point 364 (107/116) ======================= q-point: ( 0.50 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 0.000 -2.529 7.667) 8.073 1.954 ( -0.000 10.054 2.667) 10.402 2.854 ( 0.000 4.155 4.785) 6.337 3.768 ( 0.000 -1.435 11.865) 11.951 3.957 ( -0.000 0.545 -12.007) 12.019 4.060 ( -0.000 7.468 -0.921) 7.525 4.271 ( -0.000 2.094 -4.337) 4.815 4.625 ( 0.000 -8.486 7.737) 11.483 5.136 ( -0.000 1.400 -5.423) 5.600 6.031 ( 0.000 -12.553 4.685) 13.398 6.980 ( 0.000 -1.566 6.977) 7.151 7.276 ( -0.000 3.984 -6.945) 8.007 8.028 ( 0.000 3.626 29.418) 29.640 8.981 ( -0.000 7.502 -31.472) 32.353 9.906 ( 0.000 -3.532 6.933) 7.781 10.189 ( -0.000 -1.197 -10.376) 10.445 10.461 ( 0.000 -3.490 1.208) 3.694 10.566 ( -0.000 -3.104 -1.157) 3.312 11.081 ( -0.000 12.673 1.126) 12.723 12.156 ( 0.000 -6.111 17.920) 18.933 12.689 ( -0.000 -3.601 -19.882) 20.205 18.065 ( 0.000 -2.250 -0.686) 2.352 18.189 ( -0.000 2.839 0.131) 2.842 18.256 ( -0.000 1.639 -0.509) 1.716 19.505 ( -0.000 1.230 -0.372) 1.285 19.508 ( -0.000 1.397 0.004) 1.397 20.419 ( 0.000 -1.741 1.879) 2.562 40.501 ( 0.000 -1.168 3.217) 3.423 40.545 ( 0.000 -0.052 1.271) 1.272 40.669 ( -0.000 0.312 -3.376) 3.391 62.269 ( 0.000 2.082 9.201) 9.434 62.714 ( -0.000 10.662 -16.003) 19.229 67.552 ( 0.000 -31.548 5.000) 31.942 ======================= Grid point 365 (108/116) ======================= q-point: ( 0.60 0.50 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 9.738 -2.210 4.506) 10.955 2.017 ( -4.745 10.765 -0.993) 11.806 2.876 ( -2.635 -0.374 1.407) 3.011 3.824 ( -3.236 -0.348 12.285) 12.709 3.885 ( 2.505 -1.888 -8.764) 9.308 4.180 ( 5.355 7.906 -2.633) 9.905 4.258 ( -0.927 0.075 -1.733) 1.967 4.556 ( -2.808 -6.462 1.138) 7.137 5.136 ( 1.065 3.699 -1.538) 4.146 5.883 ( -5.066 -14.084 1.624) 15.055 6.997 ( -0.696 -3.410 4.162) 5.425 7.287 ( 1.273 5.033 -3.893) 6.489 8.299 ( 2.555 3.895 33.620) 33.941 8.831 ( 0.572 7.848 -35.368) 36.233 9.909 ( -0.313 -5.386 5.777) 7.904 10.099 ( -1.973 -0.914 -7.737) 8.037 10.424 ( -0.962 -2.873 0.317) 3.046 10.523 ( -1.407 -3.366 -0.308) 3.661 11.250 ( 4.818 13.536 0.589) 14.380 12.226 ( 0.081 -5.654 19.278) 20.091 12.514 ( -1.919 -2.899 -18.437) 18.762 18.035 ( -0.739 -1.837 -0.310) 2.004 18.227 ( 1.026 2.701 0.162) 2.894 18.273 ( 0.575 1.451 -0.241) 1.580 19.519 ( 0.652 1.144 -0.261) 1.342 19.526 ( 0.357 1.762 0.016) 1.798 20.405 ( -0.614 -2.053 0.953) 2.346 40.490 ( -0.518 -1.504 0.130) 1.596 40.566 ( -0.297 -0.146 3.813) 3.827 40.653 ( 0.520 0.755 -3.349) 3.472 62.382 ( 2.757 2.374 10.715) 11.316 62.723 ( 1.230 12.289 -15.369) 19.717 67.163 ( -12.278 -34.968 3.243) 37.203 ======================= Grid point 366 (109/116) ======================= q-point: (-0.30 -0.50 -0.70) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 2.383 4.127 0.000) 4.765 2.012 ( 3.585 6.209 -0.000) 7.170 2.794 ( -3.149 -5.454 0.000) 6.298 3.829 ( -2.844 -4.926 0.000) 5.688 3.834 ( -0.685 -1.186 -0.000) 1.370 4.118 ( -6.870 -11.900 0.000) 13.741 4.364 ( 6.350 10.998 0.000) 12.700 4.533 ( 1.886 3.267 -0.000) 3.772 5.216 ( 3.328 5.765 0.000) 6.657 5.653 ( -7.301 -12.646 -0.000) 14.602 6.937 ( -3.034 -5.256 0.000) 6.069 7.358 ( 2.759 4.779 0.000) 5.519 8.578 ( 2.653 4.595 -0.000) 5.306 8.729 ( 3.642 6.308 0.000) 7.283 9.844 ( -3.562 -6.169 -0.000) 7.123 10.036 ( -0.821 -1.421 0.000) 1.641 10.390 ( -0.877 -1.518 -0.000) 1.753 10.450 ( -2.650 -4.589 0.000) 5.299 11.481 ( 7.321 12.681 0.000) 14.643 12.285 ( -2.081 -3.604 -0.000) 4.162 12.353 ( -0.865 -1.499 0.000) 1.731 18.008 ( -0.671 -1.162 0.000) 1.342 18.268 ( 1.134 1.964 0.000) 2.268 18.296 ( 0.736 1.275 0.000) 1.472 19.542 ( 0.763 1.322 0.000) 1.527 19.552 ( 0.946 1.638 0.000) 1.892 20.373 ( -1.256 -2.175 0.000) 2.511 40.466 ( -0.809 -1.401 0.000) 1.617 40.568 ( -0.441 -0.764 -0.000) 0.882 40.664 ( 0.808 1.400 0.000) 1.617 62.506 ( 2.302 3.988 -0.000) 4.605 62.829 ( 6.810 11.795 0.000) 13.619 66.567 ( -20.772 -35.979 0.000) 41.544 ======================= Grid point 376 (110/116) ======================= q-point: (-0.40 -0.40 -0.70) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 0.000 -3.770 1.989) 4.263 2.130 ( -0.000 8.236 -3.717) 9.036 2.903 ( -0.000 0.483 -2.416) 2.464 3.766 ( -0.000 -4.499 -10.188) 11.137 3.924 ( 0.000 -2.656 11.468) 11.771 4.173 ( -0.000 5.684 -4.180) 7.055 4.294 ( 0.000 0.927 6.573) 6.638 4.549 ( 0.000 -0.597 -0.014) 0.597 5.127 ( -0.000 3.029 -4.438) 5.373 5.789 ( 0.000 -15.446 0.033) 15.446 7.005 ( 0.000 -3.337 3.653) 4.948 7.295 ( -0.000 4.863 -3.023) 5.727 8.523 ( 0.000 4.024 18.409) 18.843 8.681 ( -0.000 8.778 -21.313) 23.050 9.883 ( 0.000 -6.977 3.217) 7.683 10.069 ( -0.000 -1.012 -3.624) 3.763 10.396 ( 0.000 -3.071 -1.017) 3.235 10.510 ( 0.000 -3.187 0.735) 3.271 11.318 ( -0.000 11.855 -3.465) 12.351 12.312 ( 0.000 -5.579 21.411) 22.126 12.404 ( -0.000 0.198 -14.642) 14.643 18.023 ( 0.000 -1.571 -0.092) 1.574 18.246 ( -0.000 2.674 0.243) 2.685 18.282 ( -0.000 1.445 0.149) 1.453 19.523 ( -0.000 1.136 -0.003) 1.136 19.542 ( -0.000 2.136 0.038) 2.137 20.394 ( 0.000 -2.322 0.376) 2.352 40.481 ( 0.000 -1.511 0.079) 1.513 40.575 ( -0.000 -0.852 -1.229) 1.496 40.650 ( 0.000 1.496 1.286) 1.973 62.449 ( 0.000 2.705 8.133) 8.571 62.737 ( -0.000 13.621 -12.315) 18.363 66.921 ( 0.000 -39.233 -0.556) 39.237 ======================= Grid point 457 (111/116) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 0.000 -0.000 11.196) 11.196 1.736 ( 0.000 -0.000 10.641) 10.641 2.658 ( 0.000 -0.000 7.226) 7.226 3.771 ( 0.000 -0.000 16.817) 16.817 3.922 ( -0.000 0.000 -9.666) 9.666 3.952 ( -0.000 0.000 -13.783) 13.783 4.268 ( 0.000 -0.000 0.353) 0.353 4.708 ( 0.000 -0.000 12.858) 12.858 5.196 ( -0.000 0.000 -7.753) 7.753 6.253 ( 0.000 -0.000 7.109) 7.109 6.935 ( 0.000 -0.000 8.089) 8.089 7.253 ( -0.000 0.000 -7.722) 7.722 7.774 ( 0.000 -0.000 22.116) 22.116 9.015 ( -0.000 0.000 -22.958) 22.958 9.913 ( 0.000 -0.000 7.342) 7.342 10.295 ( -0.000 0.000 -12.025) 12.025 10.542 ( 0.000 -0.000 2.407) 2.407 10.714 ( 0.000 -0.000 7.106) 7.106 10.742 ( -0.000 0.000 -9.638) 9.638 12.185 ( 0.000 -0.000 12.783) 12.783 12.904 ( -0.000 0.000 -21.303) 21.303 18.120 ( -0.000 0.000 -0.002) 0.002 18.140 ( -0.000 0.000 -0.828) 0.828 18.210 ( -0.000 0.000 -1.102) 1.102 19.473 ( 0.000 -0.000 0.326) 0.326 19.487 ( -0.000 0.000 -0.272) 0.272 20.436 ( 0.000 -0.000 2.823) 2.823 40.472 ( 0.000 -0.000 6.765) 6.765 40.575 ( -0.000 0.000 -3.394) 3.394 40.679 ( -0.000 0.000 -1.803) 1.803 62.171 ( 0.000 -0.000 5.867) 5.867 62.618 ( -0.000 0.000 -12.675) 12.675 68.179 ( 0.000 -0.000 1.548) 1.548 ======================= Grid point 458 (112/116) ======================= q-point: ( 0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 1.853 1.070 8.175) 8.450 1.801 ( 0.888 0.513 5.583) 5.676 2.750 ( 3.857 2.227 5.775) 7.293 3.808 ( -3.696 -2.134 5.403) 6.885 3.870 ( 1.631 0.941 -1.205) 2.236 3.998 ( 7.201 4.158 -5.777) 10.125 4.239 ( -0.832 -0.480 -4.686) 4.783 4.782 ( -1.531 -0.884 12.272) 12.399 5.104 ( -2.596 -1.499 -9.452) 9.916 6.225 ( -6.555 -3.785 5.800) 9.536 7.004 ( 1.321 0.763 7.832) 7.979 7.209 ( 0.565 0.326 -7.652) 7.680 7.974 ( 2.419 1.396 29.087) 29.221 8.867 ( 2.441 1.409 -29.587) 29.721 9.956 ( -0.540 -0.312 7.555) 7.580 10.200 ( -1.180 -0.681 -11.857) 11.935 10.523 ( -3.335 -1.926 2.939) 4.844 10.634 ( -2.297 -1.326 -2.950) 3.967 10.870 ( 7.531 4.348 1.892) 8.899 12.251 ( -2.142 -1.237 15.207) 15.407 12.744 ( -1.667 -0.962 -20.794) 20.883 18.103 ( -1.778 -1.026 -0.361) 2.084 18.148 ( 1.649 0.952 -0.273) 1.923 18.224 ( 1.419 0.819 -0.633) 1.757 19.483 ( 0.637 0.368 0.254) 0.778 19.491 ( 0.616 0.356 -0.341) 0.789 20.444 ( -0.717 -0.414 1.865) 2.040 40.515 ( -0.258 -0.149 6.126) 6.133 40.550 ( -0.508 -0.293 -1.625) 1.728 40.665 ( 0.261 0.151 -3.349) 3.362 62.240 ( 1.948 1.124 8.885) 9.165 62.563 ( 2.799 1.616 -13.694) 14.070 68.020 ( -15.292 -8.829 2.304) 17.808 ======================= Grid point 459 (113/116) ======================= q-point: ( 0.60 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( -2.466 -1.424 1.226) 3.100 1.935 ( 7.527 4.346 4.162) 9.636 2.860 ( 2.270 1.311 4.329) 5.061 3.772 ( -2.892 -1.670 7.153) 7.894 3.938 ( 3.947 2.279 -1.224) 4.719 4.085 ( 3.952 2.282 -7.054) 8.401 4.235 ( 4.234 2.444 -2.332) 5.416 4.717 ( -9.359 -5.403 0.568) 10.821 5.050 ( 1.700 0.981 0.782) 2.113 6.056 ( -11.440 -6.605 2.741) 13.491 7.062 ( -0.762 -0.440 2.210) 2.379 7.199 ( 3.094 1.787 -2.413) 4.312 8.264 ( 4.577 2.643 34.008) 34.416 8.720 ( 3.730 2.154 -33.691) 33.965 9.981 ( -2.484 -1.434 6.126) 6.764 10.094 ( -1.500 -0.866 -8.083) 8.267 10.456 ( -3.790 -2.188 1.791) 4.728 10.574 ( -2.202 -1.271 -1.773) 3.100 11.074 ( 9.978 5.761 2.265) 11.742 12.312 ( -1.970 -1.138 16.917) 17.069 12.550 ( -3.381 -1.952 -20.717) 21.082 18.059 ( -1.936 -1.118 -0.116) 2.238 18.194 ( 2.543 1.468 -0.231) 2.945 18.253 ( 1.483 0.856 -0.301) 1.738 19.501 ( 0.958 0.553 0.044) 1.107 19.509 ( 1.255 0.725 -0.211) 1.464 20.430 ( -1.390 -0.802 0.768) 1.779 40.510 ( -1.274 -0.736 -0.144) 1.478 40.564 ( -0.196 -0.113 4.953) 4.958 40.648 ( 0.710 0.410 -4.248) 4.327 62.375 ( 3.872 2.236 10.295) 11.224 62.554 ( 5.254 3.033 -11.894) 13.351 67.575 ( -26.814 -15.481 2.623) 31.073 ======================= Grid point 469 (114/116) ======================= q-point: ( 0.50 0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 0.000 -1.024 5.976) 6.063 1.843 ( -0.000 3.407 1.109) 3.583 2.783 ( 0.000 5.292 2.746) 5.962 3.828 ( 0.000 0.831 1.379) 1.610 3.858 ( -0.000 2.074 -6.886) 7.191 3.991 ( 0.000 1.349 8.861) 8.963 4.203 ( -0.000 0.866 -7.233) 7.285 4.843 ( 0.000 -5.853 11.436) 12.846 5.056 ( -0.000 0.912 -10.118) 10.159 6.256 ( 0.000 -7.657 3.284) 8.332 7.046 ( 0.000 -0.232 7.572) 7.576 7.167 ( -0.000 2.208 -7.394) 7.717 8.183 ( 0.000 2.395 33.611) 33.697 8.657 ( -0.000 3.459 -34.070) 34.245 10.002 ( 0.000 -1.390 7.879) 8.001 10.131 ( -0.000 -0.358 -10.337) 10.343 10.546 ( 0.000 -3.987 2.223) 4.565 10.609 ( -0.000 -2.440 -2.050) 3.187 10.885 ( -0.000 8.825 1.228) 8.910 12.355 ( 0.000 -2.742 17.103) 17.322 12.607 ( -0.000 -1.974 -19.740) 19.838 18.103 ( 0.000 -2.045 -0.348) 2.074 18.144 ( -0.000 1.847 0.053) 1.848 18.221 ( -0.000 1.673 -0.321) 1.703 19.485 ( 0.000 0.750 0.260) 0.794 19.489 ( -0.000 0.643 -0.303) 0.710 20.453 ( 0.000 -0.896 0.961) 1.313 40.534 ( -0.000 -1.033 -0.404) 1.109 40.564 ( 0.000 0.256 5.583) 5.589 40.638 ( -0.000 0.177 -4.565) 4.568 62.301 ( 0.000 1.660 10.814) 10.941 62.479 ( -0.000 4.202 -13.494) 14.133 68.031 ( 0.000 -17.016 1.127) 17.054 ======================= Grid point 470 (115/116) ======================= q-point: (-0.40 -0.50 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 1.296 2.244 0.000) 2.591 1.862 ( 1.483 2.569 -0.000) 2.966 2.857 ( 1.820 3.152 0.000) 3.640 3.842 ( 0.418 0.725 0.000) 0.837 3.871 ( 0.905 1.567 -0.000) 1.809 4.053 ( 1.914 3.316 0.000) 3.829 4.203 ( 1.679 2.909 0.000) 3.358 4.761 ( -5.993 -10.380 0.000) 11.985 5.052 ( 2.032 3.519 0.000) 4.063 6.129 ( -6.118 -10.597 0.000) 12.236 7.067 ( -1.063 -1.842 -0.000) 2.127 7.179 ( 2.344 4.059 0.000) 4.687 8.441 ( 1.474 2.554 -0.000) 2.949 8.499 ( 3.013 5.219 0.000) 6.027 10.022 ( -1.654 -2.865 -0.000) 3.308 10.067 ( -0.176 -0.305 0.000) 0.352 10.489 ( -2.204 -3.817 0.000) 4.408 10.575 ( -1.259 -2.181 -0.000) 2.518 11.028 ( 5.798 10.042 0.000) 11.596 12.434 ( -2.096 -3.630 0.000) 4.191 12.443 ( -1.272 -2.204 -0.000) 2.545 18.071 ( -1.153 -1.997 0.000) 2.306 18.178 ( 1.385 2.399 0.000) 2.770 18.244 ( 0.877 1.518 0.000) 1.753 19.498 ( 0.526 0.911 -0.000) 1.052 19.501 ( 0.600 1.039 0.000) 1.200 20.440 ( -0.741 -1.284 0.000) 1.483 40.516 ( -0.671 -1.161 0.000) 1.341 40.593 ( -0.280 -0.485 -0.000) 0.560 40.619 ( 0.519 0.899 0.000) 1.038 62.394 ( 1.113 1.927 -0.000) 2.226 62.482 ( 3.727 6.455 0.000) 7.454 67.730 ( -13.688 -23.708 0.000) 27.376 ======================= Grid point 580 (116/116) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 7.39e-05 7.39e-05 7.39e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( -0.000 0.000 -2.769) 2.769 1.815 ( 0.000 -0.000 2.769) 2.769 2.734 ( 0.000 -0.000 0.000) 0.000 3.812 ( -0.000 0.000 -0.098) 0.098 3.812 ( 0.000 -0.000 0.098) 0.098 4.040 ( -0.000 0.000 -0.000) 0.000 4.157 ( 0.000 -0.000 0.000) 0.000 4.975 ( -0.000 0.000 -12.944) 12.944 4.975 ( 0.000 -0.000 12.944) 12.944 6.341 ( 0.000 -0.000 0.000) 0.000 7.097 ( -0.000 0.000 -7.868) 7.868 7.097 ( 0.000 -0.000 7.868) 7.868 8.392 ( -0.000 0.000 -35.136) 35.136 8.392 ( 0.000 -0.000 35.136) 35.136 10.070 ( -0.000 0.000 -8.971) 8.971 10.070 ( 0.000 -0.000 8.971) 8.971 10.616 ( -0.000 0.000 -4.585) 4.585 10.616 ( 0.000 -0.000 4.585) 4.585 10.792 ( -0.000 0.000 -0.000) 0.000 12.487 ( 0.000 -0.000 0.000) 0.000 12.509 ( -0.000 0.000 -0.000) 0.000 18.126 ( -0.000 0.000 -0.529) 0.529 18.126 ( 0.000 -0.000 0.529) 0.529 18.200 ( 0.000 -0.000 0.000) 0.000 19.480 ( -0.000 0.000 -0.352) 0.352 19.480 ( 0.000 -0.000 0.352) 0.352 20.465 ( -0.000 0.000 -0.000) 0.000 40.540 ( 0.000 -0.000 0.000) 0.000 40.602 ( -0.000 0.000 -5.594) 5.594 40.602 ( 0.000 -0.000 5.594) 5.594 62.359 ( -0.000 0.000 -11.982) 11.982 62.359 ( 0.000 -0.000 11.982) 11.982 68.195 ( 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 3/33000 10.0 322.026 322.026 461.213 0.000 -0.000 -0.000 3/33000 20.0 117.376 117.376 145.439 0.000 -0.000 -0.000 3/33000 30.0 57.594 57.594 71.813 0.000 -0.000 -0.000 3/33000 40.0 35.182 35.182 45.575 0.000 -0.000 -0.000 3/33000 50.0 24.634 24.634 33.204 0.000 -0.000 -0.000 3/33000 60.0 18.740 18.740 26.155 0.000 -0.000 -0.000 3/33000 70.0 15.029 15.029 21.621 0.000 -0.000 -0.000 3/33000 80.0 12.497 12.497 18.470 0.000 -0.000 -0.000 3/33000 90.0 10.669 10.669 16.156 0.000 -0.000 -0.000 3/33000 100.0 9.294 9.294 14.386 0.000 -0.000 -0.000 3/33000 110.0 8.227 8.227 12.986 0.000 -0.000 -0.000 3/33000 120.0 7.376 7.376 11.849 0.000 -0.000 -0.000 3/33000 130.0 6.685 6.685 10.904 0.000 -0.000 -0.000 3/33000 140.0 6.112 6.112 10.104 0.000 -0.000 -0.000 3/33000 150.0 5.630 5.630 9.418 0.000 -0.000 -0.000 3/33000 160.0 5.220 5.220 8.822 0.000 -0.000 -0.000 3/33000 170.0 4.866 4.866 8.298 0.000 -0.000 -0.000 3/33000 180.0 4.558 4.558 7.834 0.000 -0.000 -0.000 3/33000 190.0 4.287 4.287 7.420 0.000 -0.000 -0.000 3/33000 200.0 4.048 4.048 7.047 0.000 -0.000 -0.000 3/33000 210.0 3.834 3.834 6.711 0.000 -0.000 -0.000 3/33000 220.0 3.642 3.642 6.406 0.000 -0.000 -0.000 3/33000 230.0 3.469 3.469 6.127 0.000 -0.000 -0.000 3/33000 240.0 3.312 3.312 5.871 0.000 -0.000 -0.000 3/33000 250.0 3.169 3.169 5.637 0.000 -0.000 -0.000 3/33000 260.0 3.039 3.039 5.420 0.000 -0.000 -0.000 3/33000 270.0 2.919 2.919 5.220 0.000 -0.000 -0.000 3/33000 280.0 2.808 2.808 5.034 0.000 -0.000 -0.000 3/33000 290.0 2.705 2.705 4.861 0.000 -0.000 -0.000 3/33000 300.0 2.611 2.611 4.700 -0.000 -0.000 -0.000 3/33000 310.0 2.522 2.522 4.550 -0.000 -0.000 -0.000 3/33000 320.0 2.440 2.440 4.409 -0.000 -0.000 -0.000 3/33000 330.0 2.363 2.363 4.277 -0.000 -0.000 -0.000 3/33000 340.0 2.291 2.291 4.153 -0.000 -0.000 -0.000 3/33000 350.0 2.224 2.224 4.037 -0.000 -0.000 -0.000 3/33000 360.0 2.161 2.161 3.927 -0.000 -0.000 -0.000 3/33000 370.0 2.101 2.101 3.824 -0.000 -0.000 -0.000 3/33000 380.0 2.045 2.045 3.726 -0.000 -0.000 -0.000 3/33000 390.0 1.992 1.992 3.634 -0.000 -0.000 -0.000 3/33000 400.0 1.942 1.942 3.546 -0.000 -0.000 -0.000 3/33000 410.0 1.895 1.895 3.464 -0.000 -0.000 -0.000 3/33000 420.0 1.850 1.850 3.385 -0.000 -0.000 -0.000 3/33000 430.0 1.807 1.807 3.311 -0.000 -0.000 -0.000 3/33000 440.0 1.767 1.767 3.240 -0.000 -0.000 -0.000 3/33000 450.0 1.729 1.729 3.172 -0.000 -0.000 -0.000 3/33000 460.0 1.692 1.692 3.108 -0.000 -0.000 -0.000 3/33000 470.0 1.657 1.657 3.047 -0.000 -0.000 -0.000 3/33000 480.0 1.624 1.624 2.988 -0.000 -0.000 -0.000 3/33000 490.0 1.592 1.592 2.933 -0.000 -0.000 -0.000 3/33000 500.0 1.562 1.562 2.879 -0.000 -0.000 -0.000 3/33000 510.0 1.533 1.533 2.828 -0.000 -0.000 -0.000 3/33000 520.0 1.505 1.505 2.779 -0.000 -0.000 -0.000 3/33000 530.0 1.478 1.478 2.732 -0.000 -0.000 -0.000 3/33000 540.0 1.453 1.453 2.687 -0.000 -0.000 -0.000 3/33000 550.0 1.428 1.428 2.644 -0.000 -0.000 -0.000 3/33000 560.0 1.405 1.405 2.603 -0.000 -0.000 -0.000 3/33000 570.0 1.382 1.382 2.563 -0.000 -0.000 -0.000 3/33000 580.0 1.360 1.360 2.524 -0.000 -0.000 -0.000 3/33000 590.0 1.339 1.339 2.487 -0.000 -0.000 -0.000 3/33000 600.0 1.319 1.319 2.452 -0.000 -0.000 -0.000 3/33000 610.0 1.299 1.299 2.417 -0.000 -0.000 -0.000 3/33000 620.0 1.280 1.280 2.384 -0.000 -0.000 -0.000 3/33000 630.0 1.262 1.262 2.352 -0.000 -0.000 -0.000 3/33000 640.0 1.245 1.245 2.321 -0.000 -0.000 -0.000 3/33000 650.0 1.228 1.228 2.291 -0.000 -0.000 -0.000 3/33000 660.0 1.211 1.211 2.262 -0.000 -0.000 -0.000 3/33000 670.0 1.195 1.195 2.233 -0.000 -0.000 -0.000 3/33000 680.0 1.180 1.180 2.206 -0.000 -0.000 -0.000 3/33000 690.0 1.165 1.165 2.180 -0.000 -0.000 -0.000 3/33000 700.0 1.150 1.150 2.154 -0.000 -0.000 -0.000 3/33000 710.0 1.136 1.136 2.129 -0.000 -0.000 -0.000 3/33000 720.0 1.122 1.122 2.104 -0.000 -0.000 -0.000 3/33000 730.0 1.109 1.109 2.081 -0.000 -0.000 -0.000 3/33000 740.0 1.096 1.096 2.058 -0.000 -0.000 -0.000 3/33000 750.0 1.083 1.083 2.035 -0.000 -0.000 -0.000 3/33000 760.0 1.071 1.071 2.013 -0.000 -0.000 -0.000 3/33000 770.0 1.059 1.059 1.992 -0.000 -0.000 -0.000 3/33000 780.0 1.047 1.047 1.971 -0.000 -0.000 -0.000 3/33000 790.0 1.036 1.036 1.951 -0.000 -0.000 -0.000 3/33000 800.0 1.025 1.025 1.931 -0.000 -0.000 -0.000 3/33000 810.0 1.014 1.014 1.912 -0.000 -0.000 -0.000 3/33000 820.0 1.003 1.003 1.893 -0.000 -0.000 -0.000 3/33000 830.0 0.993 0.993 1.875 -0.000 -0.000 -0.000 3/33000 840.0 0.983 0.983 1.857 -0.000 -0.000 -0.000 3/33000 850.0 0.973 0.973 1.839 -0.000 -0.000 -0.000 3/33000 860.0 0.963 0.963 1.822 -0.000 -0.000 -0.000 3/33000 870.0 0.954 0.954 1.805 -0.000 -0.000 -0.000 3/33000 880.0 0.944 0.944 1.788 -0.000 -0.000 -0.000 3/33000 890.0 0.935 0.935 1.772 -0.000 -0.000 -0.000 3/33000 900.0 0.926 0.926 1.756 -0.000 -0.000 -0.000 3/33000 910.0 0.918 0.918 1.741 -0.000 -0.000 -0.000 3/33000 920.0 0.909 0.909 1.725 -0.000 -0.000 -0.000 3/33000 930.0 0.901 0.901 1.710 -0.000 -0.000 -0.000 3/33000 940.0 0.893 0.893 1.696 -0.000 -0.000 -0.000 3/33000 950.0 0.885 0.885 1.681 -0.000 -0.000 -0.000 3/33000 960.0 0.877 0.877 1.667 -0.000 -0.000 -0.000 3/33000 970.0 0.869 0.869 1.653 -0.000 -0.000 -0.000 3/33000 980.0 0.862 0.862 1.639 -0.000 -0.000 -0.000 3/33000 990.0 0.854 0.854 1.626 -0.000 -0.000 -0.000 3/33000 1000.0 0.847 0.847 1.613 -0.000 -0.000 -0.000 3/33000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:56:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|