----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:18:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.768815020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.019331200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.515753159999999 Atomic positions (fractional): *1 Cu 0.24478880547148 0.28178410530888 0.43023227656036 63.546 2 Cu 0.74478880547148 0.71821589469112 0.93023227656036 63.546 3 Cu 0.75521119452852 0.28178410530888 0.43023227656036 63.546 4 Cu 0.25521119452852 0.71821589469112 0.93023227656036 63.546 *5 Sb 0.50000000000000 0.07299027871350 0.05020956725414 121.760 6 Sb 0.00000000000000 0.92700972128650 0.55020956725414 121.760 *7 Sb 0.50000000000000 0.48887156934475 0.66449325578144 121.760 8 Sb 0.00000000000000 0.51112843065525 0.16449325578144 121.760 *9 Pb 0.50000000000000 0.92543124466892 0.49718534020718 207.200 10 Pb 0.00000000000000 0.07456875533108 0.99718534020718 207.200 *11 Pb 0.50000000000000 0.56664061705428 0.18435405672349 207.200 12 Pb 0.00000000000000 0.43335938294572 0.68435405672349 207.200 *13 S 0.00000000000000 0.76659166092942 0.80048210460527 32.065 *14 S 0.00000000000000 0.23572540560337 0.29295180429560 32.065 *15 S 0.26452280562077 0.56972917456816 0.48181903296177 32.065 16 S 0.50000000000000 0.76427459439663 0.79295180429560 32.065 17 S 0.23547719437923 0.43027082543184 0.98181903296177 32.065 *18 S 0.76241511062389 0.10881440684434 0.64641394104431 32.065 19 S 0.73547719437923 0.56972917456816 0.48181903296177 32.065 20 S 0.23758488937611 0.10881440684434 0.64641394104431 32.065 21 S 0.76452280562077 0.43027082543184 0.98181903296177 32.065 22 S 0.26241511062389 0.89118559315566 0.14641394104431 32.065 23 S 0.50000000000000 0.23340833907058 0.30048210460527 32.065 24 S 0.73758488937611 0.89118559315566 0.14641394104431 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.768815020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.019331200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.515753159999999 Atomic positions (fractional): *1 Cu 0.24478880547148 0.28178410530888 0.43023227656036 63.546 > 1 2 Cu 0.74478880547148 0.71821589469112 0.93023227656036 63.546 > 2 3 Cu 0.75521119452852 0.28178410530888 0.43023227656036 63.546 > 3 4 Cu 0.25521119452852 0.71821589469112 0.93023227656036 63.546 > 4 *5 Sb 0.50000000000000 0.07299027871350 0.05020956725414 121.760 > 5 6 Sb 0.00000000000000 0.92700972128650 0.55020956725414 121.760 > 6 *7 Sb 0.50000000000000 0.48887156934475 0.66449325578144 121.760 > 7 8 Sb 0.00000000000000 0.51112843065525 0.16449325578144 121.760 > 8 *9 Pb 0.50000000000000 0.92543124466892 0.49718534020718 207.200 > 9 10 Pb 0.00000000000000 0.07456875533108 0.99718534020718 207.200 > 10 *11 Pb 0.50000000000000 0.56664061705428 0.18435405672349 207.200 > 11 12 Pb 0.00000000000000 0.43335938294572 0.68435405672349 207.200 > 12 *13 S 0.00000000000000 0.76659166092942 0.80048210460527 32.065 > 13 *14 S 0.00000000000000 0.23572540560337 0.29295180429560 32.065 > 14 *15 S 0.26452280562077 0.56972917456816 0.48181903296177 32.065 > 15 16 S 0.50000000000000 0.76427459439663 0.79295180429560 32.065 > 16 17 S 0.23547719437923 0.43027082543184 0.98181903296177 32.065 > 17 *18 S 0.76241511062389 0.10881440684434 0.64641394104431 32.065 > 18 19 S 0.73547719437923 0.56972917456816 0.48181903296177 32.065 > 19 20 S 0.23758488937611 0.10881440684434 0.64641394104431 32.065 > 20 21 S 0.76452280562077 0.43027082543184 0.98181903296177 32.065 > 21 22 S 0.26241511062389 0.89118559315566 0.14641394104431 32.065 > 22 23 S 0.50000000000000 0.23340833907058 0.30048210460527 32.065 > 23 24 S 0.73758488937611 0.89118559315566 0.14641394104431 32.065 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.537630040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.038662400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.515753159999999 Atomic positions (fractional): *1 Cu 0.12239440273574 0.14089205265444 0.43023227656036 63.546 > 1 2 Cu 0.62239440273574 0.14089205265444 0.43023227656036 63.546 > 1 3 Cu 0.12239440273574 0.64089205265444 0.43023227656036 63.546 > 1 4 Cu 0.62239440273574 0.64089205265444 0.43023227656036 63.546 > 1 5 Cu 0.37239440273574 0.35910794734556 0.93023227656036 63.546 > 2 6 Cu 0.87239440273574 0.35910794734556 0.93023227656036 63.546 > 2 7 Cu 0.37239440273574 0.85910794734556 0.93023227656036 63.546 > 2 8 Cu 0.87239440273574 0.85910794734556 0.93023227656036 63.546 > 2 9 Cu 0.37760559726426 0.14089205265444 0.43023227656036 63.546 > 3 10 Cu 0.87760559726426 0.14089205265444 0.43023227656036 63.546 > 3 11 Cu 0.37760559726426 0.64089205265444 0.43023227656036 63.546 > 3 12 Cu 0.87760559726426 0.64089205265444 0.43023227656036 63.546 > 3 13 Cu 0.12760559726426 0.35910794734556 0.93023227656036 63.546 > 4 14 Cu 0.62760559726426 0.35910794734556 0.93023227656036 63.546 > 4 15 Cu 0.12760559726426 0.85910794734556 0.93023227656036 63.546 > 4 16 Cu 0.62760559726426 0.85910794734556 0.93023227656036 63.546 > 4 *17 Sb 0.25000000000000 0.03649513935675 0.05020956725414 121.760 > 5 18 Sb 0.75000000000000 0.03649513935675 0.05020956725414 121.760 > 5 19 Sb 0.25000000000000 0.53649513935675 0.05020956725414 121.760 > 5 20 Sb 0.75000000000000 0.53649513935675 0.05020956725414 121.760 > 5 21 Sb 0.00000000000000 0.46350486064325 0.55020956725414 121.760 > 6 22 Sb 0.50000000000000 0.46350486064325 0.55020956725414 121.760 > 6 23 Sb 0.00000000000000 0.96350486064325 0.55020956725414 121.760 > 6 24 Sb 0.50000000000000 0.96350486064325 0.55020956725414 121.760 > 6 *25 Sb 0.25000000000000 0.24443578467237 0.66449325578144 121.760 > 7 26 Sb 0.75000000000000 0.24443578467237 0.66449325578144 121.760 > 7 27 Sb 0.25000000000000 0.74443578467237 0.66449325578144 121.760 > 7 28 Sb 0.75000000000000 0.74443578467237 0.66449325578144 121.760 > 7 29 Sb 0.00000000000000 0.25556421532763 0.16449325578144 121.760 > 8 30 Sb 0.50000000000000 0.25556421532763 0.16449325578144 121.760 > 8 31 Sb 0.00000000000000 0.75556421532763 0.16449325578144 121.760 > 8 32 Sb 0.50000000000000 0.75556421532763 0.16449325578144 121.760 > 8 *33 Pb 0.25000000000000 0.46271562233446 0.49718534020718 207.200 > 9 34 Pb 0.75000000000000 0.46271562233446 0.49718534020718 207.200 > 9 35 Pb 0.25000000000000 0.96271562233446 0.49718534020718 207.200 > 9 36 Pb 0.75000000000000 0.96271562233446 0.49718534020718 207.200 > 9 37 Pb 0.00000000000000 0.03728437766554 0.99718534020718 207.200 > 10 38 Pb 0.50000000000000 0.03728437766554 0.99718534020718 207.200 > 10 39 Pb 0.00000000000000 0.53728437766554 0.99718534020718 207.200 > 10 40 Pb 0.50000000000000 0.53728437766554 0.99718534020718 207.200 > 10 *41 Pb 0.25000000000000 0.28332030852714 0.18435405672349 207.200 > 11 42 Pb 0.75000000000000 0.28332030852714 0.18435405672349 207.200 > 11 43 Pb 0.25000000000000 0.78332030852714 0.18435405672349 207.200 > 11 44 Pb 0.75000000000000 0.78332030852714 0.18435405672349 207.200 > 11 45 Pb 0.00000000000000 0.21667969147286 0.68435405672349 207.200 > 12 46 Pb 0.50000000000000 0.21667969147286 0.68435405672349 207.200 > 12 47 Pb 0.00000000000000 0.71667969147286 0.68435405672349 207.200 > 12 48 Pb 0.50000000000000 0.71667969147286 0.68435405672349 207.200 > 12 *49 S 0.00000000000000 0.38329583046471 0.80048210460527 32.065 > 13 50 S 0.50000000000000 0.38329583046471 0.80048210460527 32.065 > 13 51 S 0.00000000000000 0.88329583046471 0.80048210460527 32.065 > 13 52 S 0.50000000000000 0.88329583046471 0.80048210460527 32.065 > 13 *53 S 0.00000000000000 0.11786270280168 0.29295180429560 32.065 > 14 54 S 0.50000000000000 0.11786270280168 0.29295180429560 32.065 > 14 55 S 0.00000000000000 0.61786270280168 0.29295180429560 32.065 > 14 56 S 0.50000000000000 0.61786270280168 0.29295180429560 32.065 > 14 *57 S 0.13226140281038 0.28486458728408 0.48181903296177 32.065 > 15 58 S 0.63226140281038 0.28486458728408 0.48181903296177 32.065 > 15 59 S 0.13226140281038 0.78486458728408 0.48181903296177 32.065 > 15 60 S 0.63226140281038 0.78486458728408 0.48181903296177 32.065 > 15 61 S 0.25000000000000 0.38213729719832 0.79295180429560 32.065 > 16 62 S 0.75000000000000 0.38213729719832 0.79295180429560 32.065 > 16 63 S 0.25000000000000 0.88213729719832 0.79295180429560 32.065 > 16 64 S 0.75000000000000 0.88213729719832 0.79295180429560 32.065 > 16 65 S 0.11773859718962 0.21513541271592 0.98181903296177 32.065 > 17 66 S 0.61773859718962 0.21513541271592 0.98181903296177 32.065 > 17 67 S 0.11773859718962 0.71513541271592 0.98181903296177 32.065 > 17 68 S 0.61773859718962 0.71513541271592 0.98181903296177 32.065 > 17 *69 S 0.38120755531194 0.05440720342217 0.64641394104431 32.065 > 18 70 S 0.88120755531194 0.05440720342217 0.64641394104431 32.065 > 18 71 S 0.38120755531194 0.55440720342217 0.64641394104431 32.065 > 18 72 S 0.88120755531194 0.55440720342217 0.64641394104431 32.065 > 18 73 S 0.36773859718962 0.28486458728408 0.48181903296177 32.065 > 19 74 S 0.86773859718962 0.28486458728408 0.48181903296177 32.065 > 19 75 S 0.36773859718962 0.78486458728408 0.48181903296177 32.065 > 19 76 S 0.86773859718962 0.78486458728408 0.48181903296177 32.065 > 19 77 S 0.11879244468806 0.05440720342217 0.64641394104431 32.065 > 20 78 S 0.61879244468806 0.05440720342217 0.64641394104431 32.065 > 20 79 S 0.11879244468806 0.55440720342217 0.64641394104431 32.065 > 20 80 S 0.61879244468806 0.55440720342217 0.64641394104431 32.065 > 20 81 S 0.38226140281038 0.21513541271592 0.98181903296177 32.065 > 21 82 S 0.88226140281038 0.21513541271592 0.98181903296177 32.065 > 21 83 S 0.38226140281038 0.71513541271592 0.98181903296177 32.065 > 21 84 S 0.88226140281038 0.71513541271592 0.98181903296177 32.065 > 21 85 S 0.13120755531194 0.44559279657783 0.14641394104431 32.065 > 22 86 S 0.63120755531194 0.44559279657783 0.14641394104431 32.065 > 22 87 S 0.13120755531194 0.94559279657783 0.14641394104431 32.065 > 22 88 S 0.63120755531194 0.94559279657783 0.14641394104431 32.065 > 22 89 S 0.25000000000000 0.11670416953529 0.30048210460527 32.065 > 23 90 S 0.75000000000000 0.11670416953529 0.30048210460527 32.065 > 23 91 S 0.25000000000000 0.61670416953529 0.30048210460527 32.065 > 23 92 S 0.75000000000000 0.61670416953529 0.30048210460527 32.065 > 23 93 S 0.36879244468806 0.44559279657783 0.14641394104431 32.065 > 24 94 S 0.86879244468806 0.44559279657783 0.14641394104431 32.065 > 24 95 S 0.36879244468806 0.94559279657783 0.14641394104431 32.065 > 24 96 S 0.86879244468806 0.94559279657783 0.14641394104431 32.065 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.3219611 0.0000000 0.0000000 0.0000000 12.5174060 0.0000000 0.0000000 0.0000000 12.4871734 -------------------------- Born effective charges -------------------------- 1 Cu 0.4198576 0.0455490 -0.0826583 0.0684720 0.7118384 -0.3728712 0.0753063 -0.1753432 0.0930204 2 Cu 0.4198576 -0.0455490 -0.0826583 -0.0684720 0.7118384 0.3728712 0.0753063 0.1753432 0.0930204 3 Cu 0.4198576 -0.0455490 0.0826583 -0.0684720 0.7118384 -0.3728712 -0.0753063 -0.1753432 0.0930204 4 Cu 0.4198576 0.0455490 0.0826583 0.0684720 0.7118384 0.3728712 -0.0753063 0.1753432 0.0930204 5 Sb 2.9722027 -0.0000000 0.0000000 0.0000000 3.2812824 0.7333683 0.0000000 1.1685022 2.1819418 6 Sb 2.9722027 -0.0000000 0.0000000 0.0000000 3.2812824 -0.7333683 0.0000000 -1.1685022 2.1819418 7 Sb 3.7032005 -0.0000000 0.0000000 0.0000000 2.5335592 1.1438147 0.0000000 0.7276086 3.3995189 8 Sb 3.7032005 -0.0000000 0.0000000 0.0000000 2.5335592 -1.1438147 0.0000000 -0.7276086 3.3995189 9 Pb 3.7421660 -0.0000000 0.0000000 0.0000000 3.8912307 -1.1023140 0.0000000 -0.9255805 3.7778591 10 Pb 3.7421660 -0.0000000 0.0000000 0.0000000 3.8912307 1.1023140 0.0000000 0.9255805 3.7778591 11 Pb 4.4148778 -0.0000000 0.0000000 0.0000000 4.3938387 -0.5808146 0.0000000 -0.7194731 4.1799488 12 Pb 4.4148778 -0.0000000 0.0000000 0.0000000 4.3938387 0.5808146 0.0000000 0.7194731 4.1799488 13 S -0.9699301 -0.0000000 0.0000000 0.0000000 -3.7656632 -0.1180584 0.0000000 -0.5463056 -2.5884950 14 S -1.1116418 -0.0000000 0.0000000 0.0000000 -2.7605710 -0.1159179 0.0000000 0.6253918 -2.5188044 15 S -3.6037178 -0.0753353 0.1531925 -0.4374381 -2.1177897 -0.0119800 0.0815955 0.4322911 -2.7253219 16 S -1.1116418 -0.0000000 0.0000000 0.0000000 -2.7605710 0.1159179 0.0000000 -0.6253918 -2.5188044 17 S -3.6037178 -0.0753353 -0.1531925 -0.4374381 -2.1177897 0.0119800 -0.0815955 -0.4322911 -2.7253219 18 S -3.1915774 -0.1113349 -0.4052582 -0.0741295 -2.3808871 -0.6182092 -0.5906982 0.0122533 -1.5836831 19 S -3.6037178 0.0753353 -0.1531925 0.4374381 -2.1177897 -0.0119800 -0.0815955 0.4322911 -2.7253219 20 S -3.1915774 0.1113349 0.4052582 0.0741295 -2.3808871 -0.6182092 0.5906982 0.0122533 -1.5836831 21 S -3.6037178 0.0753353 0.1531925 0.4374381 -2.1177897 0.0119800 0.0815955 -0.4322911 -2.7253219 22 S -3.1915774 0.1113349 -0.4052582 0.0741295 -2.3808871 0.6182092 -0.5906982 -0.0122533 -1.5836831 23 S -0.9699301 -0.0000000 0.0000000 0.0000000 -3.7656632 0.1180584 0.0000000 0.5463056 -2.5884950 24 S -3.1915774 -0.1113349 0.4052582 -0.0741295 -2.3808871 0.6182092 0.5906982 -0.0122533 -1.5836831 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2736 Number of blocks in projector: 2736 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 136 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 504 Use submatrix version of eigh solver. (1) Block: 504 / 504 (2) Block: 250 / 504 (2) 244 eigenvectors found. (2) Block: 504 / 504 (2) 249 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 5 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 504 Use submatrix version of eigh solver. (1) Block: 504 / 504 (2) Block: 250 / 504 (2) 244 eigenvectors found. (2) Block: 504 / 504 (2) 248 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (2736, 2679), data: False |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (504, 498), data: False |-- (504, 498), data: False |-- (504, 6), data: (504, 12) @ (12, 6) |-- (254, 248), data: True |-- (250, 244), data: True |-- (504, 498), data: False |-- (504, 498), data: False |-- (504, 5), data: (504, 11) @ (11, 5) |-- (254, 249), data: True |-- (250, 244), data: True |-- (648, 630), data: False |-- (648, 12), data: (648, 30) @ (30, 12) |-- (148, 136), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.653 Solver_block: 200 / 720 - Time: 0.562 Solver_block: 300 / 720 - Time: 0.560 Solver_block: 400 / 720 - Time: 0.558 Solver_block: 500 / 720 - Time: 0.557 Solver_block: 600 / 720 - Time: 0.559 Solver_block: 700 / 720 - Time: 0.563 Solver_block: 720 / 720 - Time: 0.219 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.343 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2736 Number of blocks in projector: 2736 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 136 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 504 Use submatrix version of eigh solver. (1) Block: 504 / 504 (2) Block: 250 / 504 (2) 244 eigenvectors found. (2) Block: 504 / 504 (2) 249 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 5 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 504 Use submatrix version of eigh solver. (1) Block: 504 / 504 (2) Block: 250 / 504 (2) 244 eigenvectors found. (2) Block: 504 / 504 (2) 248 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 498 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 360 Use standard eigh solver. Tree of FC basis block matrices: - (2736, 2679), data: False |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (504, 498), data: False |-- (504, 498), data: False |-- (504, 6), data: (504, 12) @ (12, 6) |-- (254, 248), data: True |-- (250, 244), data: True |-- (504, 498), data: False |-- (504, 498), data: False |-- (504, 5), data: (504, 11) @ (11, 5) |-- (254, 249), data: True |-- (250, 244), data: True |-- (648, 630), data: False |-- (648, 12), data: (648, 30) @ (30, 12) |-- (148, 136), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:18:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:18:50]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.768815020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.019331200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.515753159999999 Atomic positions (fractional): 1 Cu 0.24478880547148 0.28178410530888 0.43023227656036 63.546 2 Cu 0.74478880547148 0.71821589469112 0.93023227656036 63.546 3 Cu 0.75521119452852 0.28178410530888 0.43023227656036 63.546 4 Cu 0.25521119452852 0.71821589469112 0.93023227656036 63.546 5 Sb 0.50000000000000 0.07299027871350 0.05020956725414 121.760 6 Sb 0.00000000000000 0.92700972128650 0.55020956725414 121.760 7 Sb 0.50000000000000 0.48887156934475 0.66449325578144 121.760 8 Sb 0.00000000000000 0.51112843065525 0.16449325578144 121.760 9 Pb 0.50000000000000 0.92543124466892 0.49718534020718 207.200 10 Pb 0.00000000000000 0.07456875533108 0.99718534020718 207.200 11 Pb 0.50000000000000 0.56664061705428 0.18435405672349 207.200 12 Pb 0.00000000000000 0.43335938294572 0.68435405672349 207.200 13 S 0.00000000000000 0.76659166092942 0.80048210460527 32.065 14 S 0.00000000000000 0.23572540560337 0.29295180429560 32.065 15 S 0.26452280562077 0.56972917456816 0.48181903296177 32.065 16 S 0.50000000000000 0.76427459439663 0.79295180429560 32.065 17 S 0.23547719437923 0.43027082543184 0.98181903296177 32.065 18 S 0.76241511062389 0.10881440684434 0.64641394104431 32.065 19 S 0.73547719437923 0.56972917456816 0.48181903296177 32.065 20 S 0.23758488937611 0.10881440684434 0.64641394104431 32.065 21 S 0.76452280562077 0.43027082543184 0.98181903296177 32.065 22 S 0.26241511062389 0.89118559315566 0.14641394104431 32.065 23 S 0.50000000000000 0.23340833907058 0.30048210460527 32.065 24 S 0.73758488937611 0.89118559315566 0.14641394104431 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.537630040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.038662400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.515753159999999 Atomic positions (fractional): 1 Cu 0.12239440273574 0.14089205265444 0.43023227656036 63.546 > 1 2 Cu 0.62239440273574 0.14089205265444 0.43023227656036 63.546 > 1 3 Cu 0.12239440273574 0.64089205265444 0.43023227656036 63.546 > 1 4 Cu 0.62239440273574 0.64089205265444 0.43023227656036 63.546 > 1 5 Cu 0.37239440273574 0.35910794734556 0.93023227656036 63.546 > 5 6 Cu 0.87239440273574 0.35910794734556 0.93023227656036 63.546 > 5 7 Cu 0.37239440273574 0.85910794734556 0.93023227656036 63.546 > 5 8 Cu 0.87239440273574 0.85910794734556 0.93023227656036 63.546 > 5 9 Cu 0.37760559726426 0.14089205265444 0.43023227656036 63.546 > 9 10 Cu 0.87760559726426 0.14089205265444 0.43023227656036 63.546 > 9 11 Cu 0.37760559726426 0.64089205265444 0.43023227656036 63.546 > 9 12 Cu 0.87760559726426 0.64089205265444 0.43023227656036 63.546 > 9 13 Cu 0.12760559726426 0.35910794734556 0.93023227656036 63.546 > 13 14 Cu 0.62760559726426 0.35910794734556 0.93023227656036 63.546 > 13 15 Cu 0.12760559726426 0.85910794734556 0.93023227656036 63.546 > 13 16 Cu 0.62760559726426 0.85910794734556 0.93023227656036 63.546 > 13 17 Sb 0.25000000000000 0.03649513935675 0.05020956725414 121.760 > 17 18 Sb 0.75000000000000 0.03649513935675 0.05020956725414 121.760 > 17 19 Sb 0.25000000000000 0.53649513935675 0.05020956725414 121.760 > 17 20 Sb 0.75000000000000 0.53649513935675 0.05020956725414 121.760 > 17 21 Sb 0.00000000000000 0.46350486064325 0.55020956725414 121.760 > 21 22 Sb 0.50000000000000 0.46350486064325 0.55020956725414 121.760 > 21 23 Sb 0.00000000000000 0.96350486064325 0.55020956725414 121.760 > 21 24 Sb 0.50000000000000 0.96350486064325 0.55020956725414 121.760 > 21 25 Sb 0.25000000000000 0.24443578467237 0.66449325578144 121.760 > 25 26 Sb 0.75000000000000 0.24443578467237 0.66449325578144 121.760 > 25 27 Sb 0.25000000000000 0.74443578467237 0.66449325578144 121.760 > 25 28 Sb 0.75000000000000 0.74443578467237 0.66449325578144 121.760 > 25 29 Sb 0.00000000000000 0.25556421532763 0.16449325578144 121.760 > 29 30 Sb 0.50000000000000 0.25556421532763 0.16449325578144 121.760 > 29 31 Sb 0.00000000000000 0.75556421532763 0.16449325578144 121.760 > 29 32 Sb 0.50000000000000 0.75556421532763 0.16449325578144 121.760 > 29 33 Pb 0.25000000000000 0.46271562233446 0.49718534020718 207.200 > 33 34 Pb 0.75000000000000 0.46271562233446 0.49718534020718 207.200 > 33 35 Pb 0.25000000000000 0.96271562233446 0.49718534020718 207.200 > 33 36 Pb 0.75000000000000 0.96271562233446 0.49718534020718 207.200 > 33 37 Pb 0.00000000000000 0.03728437766554 0.99718534020718 207.200 > 37 38 Pb 0.50000000000000 0.03728437766554 0.99718534020718 207.200 > 37 39 Pb 0.00000000000000 0.53728437766554 0.99718534020718 207.200 > 37 40 Pb 0.50000000000000 0.53728437766554 0.99718534020718 207.200 > 37 41 Pb 0.25000000000000 0.28332030852714 0.18435405672349 207.200 > 41 42 Pb 0.75000000000000 0.28332030852714 0.18435405672349 207.200 > 41 43 Pb 0.25000000000000 0.78332030852714 0.18435405672349 207.200 > 41 44 Pb 0.75000000000000 0.78332030852714 0.18435405672349 207.200 > 41 45 Pb 0.00000000000000 0.21667969147286 0.68435405672349 207.200 > 45 46 Pb 0.50000000000000 0.21667969147286 0.68435405672349 207.200 > 45 47 Pb 0.00000000000000 0.71667969147286 0.68435405672349 207.200 > 45 48 Pb 0.50000000000000 0.71667969147286 0.68435405672349 207.200 > 45 49 S 0.00000000000000 0.38329583046471 0.80048210460527 32.065 > 49 50 S 0.50000000000000 0.38329583046471 0.80048210460527 32.065 > 49 51 S 0.00000000000000 0.88329583046471 0.80048210460527 32.065 > 49 52 S 0.50000000000000 0.88329583046471 0.80048210460527 32.065 > 49 53 S 0.00000000000000 0.11786270280168 0.29295180429560 32.065 > 53 54 S 0.50000000000000 0.11786270280168 0.29295180429560 32.065 > 53 55 S 0.00000000000000 0.61786270280168 0.29295180429560 32.065 > 53 56 S 0.50000000000000 0.61786270280168 0.29295180429560 32.065 > 53 57 S 0.13226140281038 0.28486458728408 0.48181903296177 32.065 > 57 58 S 0.63226140281038 0.28486458728408 0.48181903296177 32.065 > 57 59 S 0.13226140281038 0.78486458728408 0.48181903296177 32.065 > 57 60 S 0.63226140281038 0.78486458728408 0.48181903296177 32.065 > 57 61 S 0.25000000000000 0.38213729719832 0.79295180429560 32.065 > 61 62 S 0.75000000000000 0.38213729719832 0.79295180429560 32.065 > 61 63 S 0.25000000000000 0.88213729719832 0.79295180429560 32.065 > 61 64 S 0.75000000000000 0.88213729719832 0.79295180429560 32.065 > 61 65 S 0.11773859718962 0.21513541271592 0.98181903296177 32.065 > 65 66 S 0.61773859718962 0.21513541271592 0.98181903296177 32.065 > 65 67 S 0.11773859718962 0.71513541271592 0.98181903296177 32.065 > 65 68 S 0.61773859718962 0.71513541271592 0.98181903296177 32.065 > 65 69 S 0.38120755531194 0.05440720342217 0.64641394104431 32.065 > 69 70 S 0.88120755531194 0.05440720342217 0.64641394104431 32.065 > 69 71 S 0.38120755531194 0.55440720342217 0.64641394104431 32.065 > 69 72 S 0.88120755531194 0.55440720342217 0.64641394104431 32.065 > 69 73 S 0.36773859718962 0.28486458728408 0.48181903296177 32.065 > 73 74 S 0.86773859718962 0.28486458728408 0.48181903296177 32.065 > 73 75 S 0.36773859718962 0.78486458728408 0.48181903296177 32.065 > 73 76 S 0.86773859718962 0.78486458728408 0.48181903296177 32.065 > 73 77 S 0.11879244468806 0.05440720342217 0.64641394104431 32.065 > 77 78 S 0.61879244468806 0.05440720342217 0.64641394104431 32.065 > 77 79 S 0.11879244468806 0.55440720342217 0.64641394104431 32.065 > 77 80 S 0.61879244468806 0.55440720342217 0.64641394104431 32.065 > 77 81 S 0.38226140281038 0.21513541271592 0.98181903296177 32.065 > 81 82 S 0.88226140281038 0.21513541271592 0.98181903296177 32.065 > 81 83 S 0.38226140281038 0.71513541271592 0.98181903296177 32.065 > 81 84 S 0.88226140281038 0.71513541271592 0.98181903296177 32.065 > 81 85 S 0.13120755531194 0.44559279657783 0.14641394104431 32.065 > 85 86 S 0.63120755531194 0.44559279657783 0.14641394104431 32.065 > 85 87 S 0.13120755531194 0.94559279657783 0.14641394104431 32.065 > 85 88 S 0.63120755531194 0.94559279657783 0.14641394104431 32.065 > 85 89 S 0.25000000000000 0.11670416953529 0.30048210460527 32.065 > 89 90 S 0.75000000000000 0.11670416953529 0.30048210460527 32.065 > 89 91 S 0.25000000000000 0.61670416953529 0.30048210460527 32.065 > 89 92 S 0.75000000000000 0.61670416953529 0.30048210460527 32.065 > 89 93 S 0.36879244468806 0.44559279657783 0.14641394104431 32.065 > 93 94 S 0.86879244468806 0.44559279657783 0.14641394104431 32.065 > 93 95 S 0.36879244468806 0.94559279657783 0.14641394104431 32.065 > 93 96 S 0.86879244468806 0.94559279657783 0.14641394104431 32.065 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.3219611 0.0000000 0.0000000 0.0000000 12.5174060 0.0000000 0.0000000 0.0000000 12.4871734 -------------------------- Born effective charges -------------------------- 1 Cu 0.4198576 0.0455490 -0.0826583 0.0684720 0.7118384 -0.3728712 0.0753063 -0.1753432 0.0930204 2 Cu 0.4198576 -0.0455490 -0.0826583 -0.0684720 0.7118384 0.3728712 0.0753063 0.1753432 0.0930204 3 Cu 0.4198576 -0.0455490 0.0826583 -0.0684720 0.7118384 -0.3728712 -0.0753063 -0.1753432 0.0930204 4 Cu 0.4198576 0.0455490 0.0826583 0.0684720 0.7118384 0.3728712 -0.0753063 0.1753432 0.0930204 5 Sb 2.9722027 -0.0000000 0.0000000 0.0000000 3.2812824 0.7333683 0.0000000 1.1685022 2.1819418 6 Sb 2.9722027 -0.0000000 0.0000000 0.0000000 3.2812824 -0.7333683 0.0000000 -1.1685022 2.1819418 7 Sb 3.7032005 -0.0000000 0.0000000 0.0000000 2.5335592 1.1438147 0.0000000 0.7276086 3.3995189 8 Sb 3.7032005 -0.0000000 0.0000000 0.0000000 2.5335592 -1.1438147 0.0000000 -0.7276086 3.3995189 9 Pb 3.7421660 -0.0000000 0.0000000 0.0000000 3.8912307 -1.1023140 0.0000000 -0.9255805 3.7778591 10 Pb 3.7421660 -0.0000000 0.0000000 0.0000000 3.8912307 1.1023140 0.0000000 0.9255805 3.7778591 11 Pb 4.4148778 -0.0000000 0.0000000 0.0000000 4.3938387 -0.5808146 0.0000000 -0.7194731 4.1799488 12 Pb 4.4148778 -0.0000000 0.0000000 0.0000000 4.3938387 0.5808146 0.0000000 0.7194731 4.1799488 13 S -0.9699301 -0.0000000 0.0000000 0.0000000 -3.7656632 -0.1180584 0.0000000 -0.5463056 -2.5884950 14 S -1.1116418 -0.0000000 0.0000000 0.0000000 -2.7605710 -0.1159179 0.0000000 0.6253918 -2.5188044 15 S -3.6037178 -0.0753353 0.1531925 -0.4374381 -2.1177897 -0.0119800 0.0815955 0.4322911 -2.7253219 16 S -1.1116418 -0.0000000 0.0000000 0.0000000 -2.7605710 0.1159179 0.0000000 -0.6253918 -2.5188044 17 S -3.6037178 -0.0753353 -0.1531925 -0.4374381 -2.1177897 0.0119800 -0.0815955 -0.4322911 -2.7253219 18 S -3.1915774 -0.1113349 -0.4052582 -0.0741295 -2.3808871 -0.6182092 -0.5906982 0.0122533 -1.5836831 19 S -3.6037178 0.0753353 -0.1531925 0.4374381 -2.1177897 -0.0119800 -0.0815955 0.4322911 -2.7253219 20 S -3.1915774 0.1113349 0.4052582 0.0741295 -2.3808871 -0.6182092 0.5906982 0.0122533 -1.5836831 21 S -3.6037178 0.0753353 0.1531925 0.4374381 -2.1177897 0.0119800 0.0815955 -0.4322911 -2.7253219 22 S -3.1915774 0.1113349 -0.4052582 0.0741295 -2.3808871 0.6182092 -0.5906982 -0.0122533 -1.5836831 23 S -0.9699301 -0.0000000 0.0000000 0.0000000 -3.7656632 0.1180584 0.0000000 0.5463056 -2.5884950 24 S -3.1915774 -0.1113349 0.4052582 -0.0741295 -2.3808871 0.6182092 0.5906982 -0.0122533 -1.5836831 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000003 (xzx) -0.00000003 (xzx) -0.00000003 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 21:19:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:19:15]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmn2_1 (31) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.768815020000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.019331200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.515753159999999 Atomic positions (fractional): 1 Cu 0.24478880547148 0.28178410530888 0.43023227656036 63.546 2 Cu 0.74478880547148 0.71821589469112 0.93023227656036 63.546 3 Cu 0.75521119452852 0.28178410530888 0.43023227656036 63.546 4 Cu 0.25521119452852 0.71821589469112 0.93023227656036 63.546 5 Sb 0.50000000000000 0.07299027871350 0.05020956725414 121.760 6 Sb 0.00000000000000 0.92700972128650 0.55020956725414 121.760 7 Sb 0.50000000000000 0.48887156934475 0.66449325578144 121.760 8 Sb 0.00000000000000 0.51112843065525 0.16449325578144 121.760 9 Pb 0.50000000000000 0.92543124466892 0.49718534020718 207.200 10 Pb 0.00000000000000 0.07456875533108 0.99718534020718 207.200 11 Pb 0.50000000000000 0.56664061705428 0.18435405672349 207.200 12 Pb 0.00000000000000 0.43335938294572 0.68435405672349 207.200 13 S 0.00000000000000 0.76659166092942 0.80048210460527 32.065 14 S 0.00000000000000 0.23572540560337 0.29295180429560 32.065 15 S 0.26452280562077 0.56972917456816 0.48181903296177 32.065 16 S 0.50000000000000 0.76427459439663 0.79295180429560 32.065 17 S 0.23547719437923 0.43027082543184 0.98181903296177 32.065 18 S 0.76241511062389 0.10881440684434 0.64641394104431 32.065 19 S 0.73547719437923 0.56972917456816 0.48181903296177 32.065 20 S 0.23758488937611 0.10881440684434 0.64641394104431 32.065 21 S 0.76452280562077 0.43027082543184 0.98181903296177 32.065 22 S 0.26241511062389 0.89118559315566 0.14641394104431 32.065 23 S 0.50000000000000 0.23340833907058 0.30048210460527 32.065 24 S 0.73758488937611 0.89118559315566 0.14641394104431 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.537630040000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.038662400000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.515753159999999 Atomic positions (fractional): 1 Cu 0.12239440273574 0.14089205265444 0.43023227656036 63.546 > 1 2 Cu 0.62239440273574 0.14089205265444 0.43023227656036 63.546 > 1 3 Cu 0.12239440273574 0.64089205265444 0.43023227656036 63.546 > 1 4 Cu 0.62239440273574 0.64089205265444 0.43023227656036 63.546 > 1 5 Cu 0.37239440273574 0.35910794734556 0.93023227656036 63.546 > 5 6 Cu 0.87239440273574 0.35910794734556 0.93023227656036 63.546 > 5 7 Cu 0.37239440273574 0.85910794734556 0.93023227656036 63.546 > 5 8 Cu 0.87239440273574 0.85910794734556 0.93023227656036 63.546 > 5 9 Cu 0.37760559726426 0.14089205265444 0.43023227656036 63.546 > 9 10 Cu 0.87760559726426 0.14089205265444 0.43023227656036 63.546 > 9 11 Cu 0.37760559726426 0.64089205265444 0.43023227656036 63.546 > 9 12 Cu 0.87760559726426 0.64089205265444 0.43023227656036 63.546 > 9 13 Cu 0.12760559726426 0.35910794734556 0.93023227656036 63.546 > 13 14 Cu 0.62760559726426 0.35910794734556 0.93023227656036 63.546 > 13 15 Cu 0.12760559726426 0.85910794734556 0.93023227656036 63.546 > 13 16 Cu 0.62760559726426 0.85910794734556 0.93023227656036 63.546 > 13 17 Sb 0.25000000000000 0.03649513935675 0.05020956725414 121.760 > 17 18 Sb 0.75000000000000 0.03649513935675 0.05020956725414 121.760 > 17 19 Sb 0.25000000000000 0.53649513935675 0.05020956725414 121.760 > 17 20 Sb 0.75000000000000 0.53649513935675 0.05020956725414 121.760 > 17 21 Sb 0.00000000000000 0.46350486064325 0.55020956725414 121.760 > 21 22 Sb 0.50000000000000 0.46350486064325 0.55020956725414 121.760 > 21 23 Sb 0.00000000000000 0.96350486064325 0.55020956725414 121.760 > 21 24 Sb 0.50000000000000 0.96350486064325 0.55020956725414 121.760 > 21 25 Sb 0.25000000000000 0.24443578467237 0.66449325578144 121.760 > 25 26 Sb 0.75000000000000 0.24443578467237 0.66449325578144 121.760 > 25 27 Sb 0.25000000000000 0.74443578467237 0.66449325578144 121.760 > 25 28 Sb 0.75000000000000 0.74443578467237 0.66449325578144 121.760 > 25 29 Sb 0.00000000000000 0.25556421532763 0.16449325578144 121.760 > 29 30 Sb 0.50000000000000 0.25556421532763 0.16449325578144 121.760 > 29 31 Sb 0.00000000000000 0.75556421532763 0.16449325578144 121.760 > 29 32 Sb 0.50000000000000 0.75556421532763 0.16449325578144 121.760 > 29 33 Pb 0.25000000000000 0.46271562233446 0.49718534020718 207.200 > 33 34 Pb 0.75000000000000 0.46271562233446 0.49718534020718 207.200 > 33 35 Pb 0.25000000000000 0.96271562233446 0.49718534020718 207.200 > 33 36 Pb 0.75000000000000 0.96271562233446 0.49718534020718 207.200 > 33 37 Pb 0.00000000000000 0.03728437766554 0.99718534020718 207.200 > 37 38 Pb 0.50000000000000 0.03728437766554 0.99718534020718 207.200 > 37 39 Pb 0.00000000000000 0.53728437766554 0.99718534020718 207.200 > 37 40 Pb 0.50000000000000 0.53728437766554 0.99718534020718 207.200 > 37 41 Pb 0.25000000000000 0.28332030852714 0.18435405672349 207.200 > 41 42 Pb 0.75000000000000 0.28332030852714 0.18435405672349 207.200 > 41 43 Pb 0.25000000000000 0.78332030852714 0.18435405672349 207.200 > 41 44 Pb 0.75000000000000 0.78332030852714 0.18435405672349 207.200 > 41 45 Pb 0.00000000000000 0.21667969147286 0.68435405672349 207.200 > 45 46 Pb 0.50000000000000 0.21667969147286 0.68435405672349 207.200 > 45 47 Pb 0.00000000000000 0.71667969147286 0.68435405672349 207.200 > 45 48 Pb 0.50000000000000 0.71667969147286 0.68435405672349 207.200 > 45 49 S 0.00000000000000 0.38329583046471 0.80048210460527 32.065 > 49 50 S 0.50000000000000 0.38329583046471 0.80048210460527 32.065 > 49 51 S 0.00000000000000 0.88329583046471 0.80048210460527 32.065 > 49 52 S 0.50000000000000 0.88329583046471 0.80048210460527 32.065 > 49 53 S 0.00000000000000 0.11786270280168 0.29295180429560 32.065 > 53 54 S 0.50000000000000 0.11786270280168 0.29295180429560 32.065 > 53 55 S 0.00000000000000 0.61786270280168 0.29295180429560 32.065 > 53 56 S 0.50000000000000 0.61786270280168 0.29295180429560 32.065 > 53 57 S 0.13226140281038 0.28486458728408 0.48181903296177 32.065 > 57 58 S 0.63226140281038 0.28486458728408 0.48181903296177 32.065 > 57 59 S 0.13226140281038 0.78486458728408 0.48181903296177 32.065 > 57 60 S 0.63226140281038 0.78486458728408 0.48181903296177 32.065 > 57 61 S 0.25000000000000 0.38213729719832 0.79295180429560 32.065 > 61 62 S 0.75000000000000 0.38213729719832 0.79295180429560 32.065 > 61 63 S 0.25000000000000 0.88213729719832 0.79295180429560 32.065 > 61 64 S 0.75000000000000 0.88213729719832 0.79295180429560 32.065 > 61 65 S 0.11773859718962 0.21513541271592 0.98181903296177 32.065 > 65 66 S 0.61773859718962 0.21513541271592 0.98181903296177 32.065 > 65 67 S 0.11773859718962 0.71513541271592 0.98181903296177 32.065 > 65 68 S 0.61773859718962 0.71513541271592 0.98181903296177 32.065 > 65 69 S 0.38120755531194 0.05440720342217 0.64641394104431 32.065 > 69 70 S 0.88120755531194 0.05440720342217 0.64641394104431 32.065 > 69 71 S 0.38120755531194 0.55440720342217 0.64641394104431 32.065 > 69 72 S 0.88120755531194 0.55440720342217 0.64641394104431 32.065 > 69 73 S 0.36773859718962 0.28486458728408 0.48181903296177 32.065 > 73 74 S 0.86773859718962 0.28486458728408 0.48181903296177 32.065 > 73 75 S 0.36773859718962 0.78486458728408 0.48181903296177 32.065 > 73 76 S 0.86773859718962 0.78486458728408 0.48181903296177 32.065 > 73 77 S 0.11879244468806 0.05440720342217 0.64641394104431 32.065 > 77 78 S 0.61879244468806 0.05440720342217 0.64641394104431 32.065 > 77 79 S 0.11879244468806 0.55440720342217 0.64641394104431 32.065 > 77 80 S 0.61879244468806 0.55440720342217 0.64641394104431 32.065 > 77 81 S 0.38226140281038 0.21513541271592 0.98181903296177 32.065 > 81 82 S 0.88226140281038 0.21513541271592 0.98181903296177 32.065 > 81 83 S 0.38226140281038 0.71513541271592 0.98181903296177 32.065 > 81 84 S 0.88226140281038 0.71513541271592 0.98181903296177 32.065 > 81 85 S 0.13120755531194 0.44559279657783 0.14641394104431 32.065 > 85 86 S 0.63120755531194 0.44559279657783 0.14641394104431 32.065 > 85 87 S 0.13120755531194 0.94559279657783 0.14641394104431 32.065 > 85 88 S 0.63120755531194 0.94559279657783 0.14641394104431 32.065 > 85 89 S 0.25000000000000 0.11670416953529 0.30048210460527 32.065 > 89 90 S 0.75000000000000 0.11670416953529 0.30048210460527 32.065 > 89 91 S 0.25000000000000 0.61670416953529 0.30048210460527 32.065 > 89 92 S 0.75000000000000 0.61670416953529 0.30048210460527 32.065 > 89 93 S 0.36879244468806 0.44559279657783 0.14641394104431 32.065 > 93 94 S 0.86879244468806 0.44559279657783 0.14641394104431 32.065 > 93 95 S 0.36879244468806 0.94559279657783 0.14641394104431 32.065 > 93 96 S 0.86879244468806 0.94559279657783 0.14641394104431 32.065 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.3219611 0.0000000 0.0000000 0.0000000 12.5174060 0.0000000 0.0000000 0.0000000 12.4871734 -------------------------- Born effective charges -------------------------- 1 Cu 0.4198576 0.0455490 -0.0826583 0.0684720 0.7118384 -0.3728712 0.0753063 -0.1753432 0.0930204 2 Cu 0.4198576 -0.0455490 -0.0826583 -0.0684720 0.7118384 0.3728712 0.0753063 0.1753432 0.0930204 3 Cu 0.4198576 -0.0455490 0.0826583 -0.0684720 0.7118384 -0.3728712 -0.0753063 -0.1753432 0.0930204 4 Cu 0.4198576 0.0455490 0.0826583 0.0684720 0.7118384 0.3728712 -0.0753063 0.1753432 0.0930204 5 Sb 2.9722027 -0.0000000 0.0000000 0.0000000 3.2812824 0.7333683 0.0000000 1.1685022 2.1819418 6 Sb 2.9722027 -0.0000000 0.0000000 0.0000000 3.2812824 -0.7333683 0.0000000 -1.1685022 2.1819418 7 Sb 3.7032005 -0.0000000 0.0000000 0.0000000 2.5335592 1.1438147 0.0000000 0.7276086 3.3995189 8 Sb 3.7032005 -0.0000000 0.0000000 0.0000000 2.5335592 -1.1438147 0.0000000 -0.7276086 3.3995189 9 Pb 3.7421660 -0.0000000 0.0000000 0.0000000 3.8912307 -1.1023140 0.0000000 -0.9255805 3.7778591 10 Pb 3.7421660 -0.0000000 0.0000000 0.0000000 3.8912307 1.1023140 0.0000000 0.9255805 3.7778591 11 Pb 4.4148778 -0.0000000 0.0000000 0.0000000 4.3938387 -0.5808146 0.0000000 -0.7194731 4.1799488 12 Pb 4.4148778 -0.0000000 0.0000000 0.0000000 4.3938387 0.5808146 0.0000000 0.7194731 4.1799488 13 S -0.9699301 -0.0000000 0.0000000 0.0000000 -3.7656632 -0.1180584 0.0000000 -0.5463056 -2.5884950 14 S -1.1116418 -0.0000000 0.0000000 0.0000000 -2.7605710 -0.1159179 0.0000000 0.6253918 -2.5188044 15 S -3.6037178 -0.0753353 0.1531925 -0.4374381 -2.1177897 -0.0119800 0.0815955 0.4322911 -2.7253219 16 S -1.1116418 -0.0000000 0.0000000 0.0000000 -2.7605710 0.1159179 0.0000000 -0.6253918 -2.5188044 17 S -3.6037178 -0.0753353 -0.1531925 -0.4374381 -2.1177897 0.0119800 -0.0815955 -0.4322911 -2.7253219 18 S -3.1915774 -0.1113349 -0.4052582 -0.0741295 -2.3808871 -0.6182092 -0.5906982 0.0122533 -1.5836831 19 S -3.6037178 0.0753353 -0.1531925 0.4374381 -2.1177897 -0.0119800 -0.0815955 0.4322911 -2.7253219 20 S -3.1915774 0.1113349 0.4052582 0.0741295 -2.3808871 -0.6182092 0.5906982 0.0122533 -1.5836831 21 S -3.6037178 0.0753353 0.1531925 0.4374381 -2.1177897 0.0119800 0.0815955 -0.4322911 -2.7253219 22 S -3.1915774 0.1113349 -0.4052582 0.0741295 -2.3808871 0.6182092 -0.5906982 -0.0122533 -1.5836831 23 S -0.9699301 -0.0000000 0.0000000 0.0000000 -3.7656632 0.1180584 0.0000000 0.5463056 -2.5884950 24 S -3.1915774 -0.1113349 0.4052582 -0.0741295 -2.3808871 0.6182092 0.5906982 -0.0122533 -1.5836831 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000003 (xzx) -0.00000003 (xzx) -0.00000003 (xxz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 6 ] 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: 0.51, Number of G-points: 291, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/64) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 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 1.022 ( 0.000 0.000 0.000) 0.000 1.093 ( 0.000 0.000 0.000) 0.000 1.166 ( 0.000 0.000 0.000) 0.000 1.310 ( 0.000 0.000 -0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 -0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.751 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 -0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.989 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 -0.000) 0.000 2.049 ( 0.000 0.000 -0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 0.000) 0.000 2.228 ( 0.000 0.000 -0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.466 ( 0.000 0.000 0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.606 ( 0.000 0.000 -0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 -0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 3.164 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 -0.000) 0.000 3.288 ( 0.000 0.000 -0.000) 0.000 4.204 ( 0.000 0.000 -0.000) 0.000 4.461 ( 0.000 0.000 0.000) 0.000 4.915 ( 0.000 0.000 -0.000) 0.000 4.961 ( 0.000 0.000 0.000) 0.000 5.035 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 -0.000) 0.000 5.426 ( 0.000 0.000 0.000) 0.000 5.710 ( 0.000 0.000 0.000) 0.000 6.091 ( 0.000 0.000 0.000) 0.000 6.179 ( 0.000 0.000 0.000) 0.000 6.252 ( 0.000 0.000 0.000) 0.000 6.278 ( 0.000 0.000 0.000) 0.000 6.303 ( 0.000 0.000 0.000) 0.000 6.652 ( 0.000 0.000 0.000) 0.000 7.065 ( 0.000 0.000 0.000) 0.000 7.123 ( 0.000 0.000 0.000) 0.000 7.215 ( 0.000 0.000 0.000) 0.000 7.280 ( 0.000 0.000 -0.000) 0.000 7.304 ( 0.000 0.000 0.000) 0.000 7.520 ( 0.000 0.000 0.000) 0.000 7.962 ( 0.000 0.000 0.000) 0.000 8.007 ( 0.000 0.000 -0.000) 0.000 8.164 ( 0.000 0.000 0.000) 0.000 8.185 ( 0.000 0.000 0.000) 0.000 8.273 ( 0.000 0.000 0.000) 0.000 8.354 ( 0.000 0.000 0.000) 0.000 8.388 ( 0.000 0.000 -0.000) 0.000 8.467 ( 0.000 0.000 0.000) 0.000 8.543 ( 0.000 0.000 0.000) 0.000 8.771 ( 0.000 0.000 -0.000) 0.000 9.017 ( 0.000 0.000 0.000) 0.000 9.127 ( 0.000 0.000 0.000) 0.000 9.319 ( 0.000 0.000 -0.000) 0.000 9.387 ( 0.000 0.000 -0.000) 0.000 9.544 ( 0.000 0.000 -0.000) 0.000 9.777 ( 0.000 0.000 0.000) 0.000 9.915 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/64) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 15.165 0.000 0.000) 15.165 0.381 ( 17.232 0.000 0.000) 17.232 0.750 ( 31.964 0.000 0.000) 31.964 1.116 ( -1.216 0.000 0.000) 1.216 1.144 ( 8.463 0.000 0.000) 8.463 1.296 ( 11.879 0.000 0.000) 11.879 1.341 ( 0.985 0.000 0.000) 0.985 1.381 ( 4.492 0.000 0.000) 4.492 1.411 ( -0.296 0.000 0.000) 0.296 1.475 ( 1.255 0.000 0.000) 1.255 1.481 ( 0.689 0.000 0.000) 0.689 1.623 ( 8.754 0.000 0.000) 8.754 1.640 ( 1.427 0.000 0.000) 1.427 1.749 ( 0.313 0.000 0.000) 0.313 1.758 ( 18.319 0.000 0.000) 18.319 1.831 ( -1.548 0.000 0.000) 1.548 1.881 ( 1.862 0.000 0.000) 1.862 1.987 ( 0.484 0.000 0.000) 0.484 2.004 ( -0.058 0.000 0.000) 0.058 2.066 ( 0.964 0.000 0.000) 0.964 2.185 ( -0.213 0.000 0.000) 0.213 2.208 ( -1.119 0.000 0.000) 1.119 2.208 ( -1.899 0.000 0.000) 1.899 2.257 ( 1.721 0.000 0.000) 1.721 2.352 ( -0.419 0.000 0.000) 0.419 2.396 ( -2.301 0.000 0.000) 2.301 2.486 ( 1.467 0.000 0.000) 1.467 2.585 ( -1.103 0.000 0.000) 1.103 2.600 ( -3.884 0.000 0.000) 3.884 2.637 ( 0.940 0.000 0.000) 0.940 2.814 ( -1.638 0.000 0.000) 1.638 2.816 ( -0.884 0.000 0.000) 0.884 3.167 ( 0.531 0.000 0.000) 0.531 3.304 ( 1.893 0.000 0.000) 1.893 4.129 ( -6.686 0.000 0.000) 6.686 4.243 ( 11.783 0.000 0.000) 11.783 4.412 ( -2.948 0.000 0.000) 2.948 5.007 ( 8.282 0.000 0.000) 8.282 5.038 ( -0.368 0.000 0.000) 0.368 5.306 ( 1.643 0.000 0.000) 1.643 5.345 ( 0.120 0.000 0.000) 0.120 5.450 ( 2.140 0.000 0.000) 2.140 5.769 ( 4.868 0.000 0.000) 4.868 6.082 ( -0.424 0.000 0.000) 0.424 6.181 ( -5.987 0.000 0.000) 5.987 6.205 ( 0.800 0.000 0.000) 0.800 6.267 ( -1.247 0.000 0.000) 1.247 6.312 ( 0.626 0.000 0.000) 0.626 6.611 ( -3.491 0.000 0.000) 3.491 7.067 ( 0.356 0.000 0.000) 0.356 7.153 ( 1.930 0.000 0.000) 1.930 7.186 ( -5.825 0.000 0.000) 5.825 7.216 ( -2.796 0.000 0.000) 2.796 7.289 ( -1.192 0.000 0.000) 1.192 7.953 ( -3.161 0.000 0.000) 3.161 7.970 ( -0.576 0.000 0.000) 0.576 8.005 ( 3.432 0.000 0.000) 3.432 8.167 ( 0.256 0.000 0.000) 0.256 8.345 ( 3.472 0.000 0.000) 3.472 8.389 ( 1.144 0.000 0.000) 1.144 8.390 ( 4.583 0.000 0.000) 4.583 8.472 ( 0.729 0.000 0.000) 0.729 8.522 ( -0.899 0.000 0.000) 0.899 8.732 ( -3.485 0.000 0.000) 3.485 8.745 ( 6.402 0.000 0.000) 6.402 9.000 ( -1.450 0.000 0.000) 1.450 9.120 ( -0.905 0.000 0.000) 0.905 9.304 ( -1.480 0.000 0.000) 1.480 9.385 ( -0.069 0.000 0.000) 0.069 9.526 ( -1.690 0.000 0.000) 1.690 9.781 ( 0.358 0.000 0.000) 0.358 9.901 ( -1.220 0.000 0.000) 1.220 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 13.075 0.000 0.000) 13.075 0.725 ( 14.457 0.000 0.000) 14.457 1.050 ( -4.649 0.000 0.000) 4.649 1.196 ( -4.908 0.000 0.000) 4.908 1.305 ( 13.083 0.000 0.000) 13.083 1.360 ( 0.879 0.000 0.000) 0.879 1.438 ( 6.877 0.000 0.000) 6.877 1.502 ( 7.095 0.000 0.000) 7.095 1.517 ( 6.428 0.000 0.000) 6.428 1.570 ( 10.424 0.000 0.000) 10.424 1.591 ( 7.126 0.000 0.000) 7.126 1.651 ( 0.607 0.000 0.000) 0.607 1.674 ( -2.368 0.000 0.000) 2.368 1.742 ( 0.134 0.000 0.000) 0.134 1.869 ( -1.472 0.000 0.000) 1.472 1.872 ( 2.329 0.000 0.000) 2.329 1.986 ( 2.689 0.000 0.000) 2.689 2.032 ( 1.347 0.000 0.000) 1.347 2.038 ( 0.025 0.000 0.000) 0.025 2.151 ( -2.735 0.000 0.000) 2.735 2.156 ( -2.365 0.000 0.000) 2.365 2.181 ( -1.052 0.000 0.000) 1.052 2.297 ( 0.790 0.000 0.000) 0.790 2.327 ( -3.352 0.000 0.000) 3.352 2.332 ( 17.545 0.000 0.000) 17.545 2.359 ( 4.460 0.000 0.000) 4.460 2.450 ( -7.537 0.000 0.000) 7.537 2.515 ( 0.464 0.000 0.000) 0.464 2.555 ( -1.386 0.000 0.000) 1.386 2.701 ( 2.960 0.000 0.000) 2.960 2.771 ( -1.904 0.000 0.000) 1.904 2.792 ( -1.228 0.000 0.000) 1.228 3.209 ( 4.255 0.000 0.000) 4.255 3.385 ( 4.863 0.000 0.000) 4.863 3.954 ( -7.662 0.000 0.000) 7.662 4.197 ( -10.389 0.000 0.000) 10.389 4.613 ( 14.114 0.000 0.000) 14.114 4.993 ( -4.051 0.000 0.000) 4.051 5.247 ( 12.958 0.000 0.000) 12.958 5.344 ( 1.694 0.000 0.000) 1.694 5.359 ( 0.860 0.000 0.000) 0.860 5.505 ( 2.388 0.000 0.000) 2.388 5.848 ( 0.914 0.000 0.000) 0.914 6.014 ( -8.942 0.000 0.000) 8.942 6.100 ( 2.174 0.000 0.000) 2.174 6.222 ( -2.853 0.000 0.000) 2.853 6.287 ( 8.060 0.000 0.000) 8.060 6.336 ( 1.747 0.000 0.000) 1.747 6.529 ( -3.126 0.000 0.000) 3.126 6.960 ( -13.630 0.000 0.000) 13.630 7.085 ( 1.357 0.000 0.000) 1.357 7.174 ( -2.213 0.000 0.000) 2.213 7.198 ( 2.041 0.000 0.000) 2.041 7.263 ( -1.161 0.000 0.000) 1.161 7.902 ( -1.327 0.000 0.000) 1.327 7.933 ( -2.225 0.000 0.000) 2.225 8.102 ( 5.133 0.000 0.000) 5.133 8.218 ( 2.883 0.000 0.000) 2.883 8.386 ( -0.098 0.000 0.000) 0.098 8.389 ( 1.514 0.000 0.000) 1.514 8.460 ( -1.467 0.000 0.000) 1.467 8.509 ( 3.997 0.000 0.000) 3.997 8.555 ( 2.974 0.000 0.000) 2.974 8.634 ( -4.846 0.000 0.000) 4.846 8.893 ( 6.067 0.000 0.000) 6.067 8.967 ( -1.286 0.000 0.000) 1.286 9.103 ( 0.044 0.000 0.000) 0.044 9.252 ( -3.427 0.000 0.000) 3.427 9.390 ( 0.702 0.000 0.000) 0.702 9.476 ( -2.718 0.000 0.000) 2.718 9.795 ( 1.030 0.000 0.000) 1.030 9.866 ( -1.906 0.000 0.000) 1.906 ======================= Grid point 3 (4/64) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -7.707 0.000 0.000) 7.707 0.874 ( 7.707 0.000 0.000) 7.707 1.023 ( -9.222 0.000 0.000) 9.222 1.023 ( 9.222 0.000 0.000) 9.222 1.369 ( -0.188 0.000 0.000) 0.188 1.369 ( 0.188 0.000 0.000) 0.188 1.545 ( -2.921 0.000 0.000) 2.921 1.545 ( 2.921 0.000 0.000) 2.921 1.645 ( -0.042 0.000 0.000) 0.042 1.645 ( 0.042 0.000 0.000) 0.042 1.684 ( -0.338 0.000 0.000) 0.338 1.684 ( 0.338 0.000 0.000) 0.338 1.794 ( -2.539 0.000 0.000) 2.539 1.794 ( 2.539 0.000 0.000) 2.539 1.833 ( -8.182 0.000 0.000) 8.182 1.833 ( 8.182 0.000 0.000) 8.182 2.011 ( -0.550 0.000 0.000) 0.550 2.011 ( 0.550 0.000 0.000) 0.550 2.100 ( -6.316 0.000 0.000) 6.316 2.100 ( 6.316 0.000 0.000) 6.316 2.128 ( -0.495 0.000 0.000) 0.495 2.128 ( 0.495 0.000 0.000) 0.495 2.274 ( -0.454 0.000 0.000) 0.454 2.274 ( 0.454 0.000 0.000) 0.454 2.368 ( -0.888 0.000 0.000) 0.888 2.368 ( 0.888 0.000 0.000) 0.888 2.523 ( -0.515 0.000 0.000) 0.515 2.523 ( 0.515 0.000 0.000) 0.515 2.665 ( -7.213 0.000 0.000) 7.213 2.665 ( 7.213 0.000 0.000) 7.213 2.768 ( -0.977 0.000 0.000) 0.977 2.768 ( 0.977 0.000 0.000) 0.977 3.364 ( -7.975 0.000 0.000) 7.975 3.364 ( 7.975 0.000 0.000) 7.975 3.959 ( -9.139 0.000 0.000) 9.139 3.959 ( 9.139 0.000 0.000) 9.139 4.859 ( -8.665 0.000 0.000) 8.665 4.859 ( 8.665 0.000 0.000) 8.665 5.365 ( -0.454 0.000 0.000) 0.454 5.365 ( 0.454 0.000 0.000) 0.454 5.485 ( -6.433 0.000 0.000) 6.433 5.485 ( 6.433 0.000 0.000) 6.433 5.862 ( -3.172 0.000 0.000) 3.172 5.862 ( 3.172 0.000 0.000) 3.172 6.156 ( -2.988 0.000 0.000) 2.988 6.156 ( 2.988 0.000 0.000) 2.988 6.383 ( -1.865 0.000 0.000) 1.865 6.383 ( 1.865 0.000 0.000) 1.865 6.640 ( -14.489 0.000 0.000) 14.489 6.640 ( 14.489 0.000 0.000) 14.489 7.124 ( -2.239 0.000 0.000) 2.239 7.124 ( 2.239 0.000 0.000) 2.239 7.236 ( -1.466 0.000 0.000) 1.466 7.236 ( 1.466 0.000 0.000) 1.466 7.897 ( -0.852 0.000 0.000) 0.852 7.897 ( 0.852 0.000 0.000) 0.852 8.205 ( -3.819 0.000 0.000) 3.819 8.205 ( 3.819 0.000 0.000) 3.819 8.414 ( -0.301 0.000 0.000) 0.301 8.414 ( 0.301 0.000 0.000) 0.301 8.469 ( -4.596 0.000 0.000) 4.596 8.469 ( 4.596 0.000 0.000) 4.596 8.599 ( -0.556 0.000 0.000) 0.556 8.599 ( 0.556 0.000 0.000) 0.556 8.954 ( -0.297 0.000 0.000) 0.297 8.954 ( 0.297 0.000 0.000) 0.297 9.160 ( -4.682 0.000 0.000) 4.682 9.160 ( 4.682 0.000 0.000) 4.682 9.421 ( -2.151 0.000 0.000) 2.151 9.421 ( 2.151 0.000 0.000) 2.151 9.825 ( -1.758 0.000 0.000) 1.758 9.825 ( 1.758 0.000 0.000) 1.758 ======================= Grid point 7 (5/64) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 0.000 15.543 0.000) 15.543 0.368 ( 0.000 16.994 0.000) 16.994 0.568 ( 0.000 26.491 0.000) 26.491 1.031 ( 0.000 0.818 0.000) 0.818 1.071 ( 0.000 -2.129 0.000) 2.129 1.178 ( 0.000 0.598 0.000) 0.598 1.258 ( 0.000 -5.409 0.000) 5.409 1.285 ( 0.000 -3.113 0.000) 3.113 1.363 ( 0.000 -0.340 0.000) 0.340 1.402 ( 0.000 -5.383 0.000) 5.383 1.508 ( 0.000 5.477 0.000) 5.477 1.546 ( 0.000 3.251 0.000) 3.251 1.563 ( 0.000 0.902 0.000) 0.902 1.684 ( 0.000 1.007 0.000) 1.007 1.717 ( 0.000 -3.031 0.000) 3.031 1.844 ( 0.000 1.483 0.000) 1.483 1.867 ( 0.000 -0.990 0.000) 0.990 2.022 ( 0.000 2.006 0.000) 2.006 2.034 ( 0.000 -1.347 0.000) 1.347 2.119 ( 0.000 -0.353 0.000) 0.353 2.169 ( 0.000 -1.096 0.000) 1.096 2.223 ( 0.000 -0.049 0.000) 0.049 2.244 ( 0.000 -1.828 0.000) 1.828 2.267 ( 0.000 1.149 0.000) 1.149 2.359 ( 0.000 -0.980 0.000) 0.980 2.386 ( 0.000 -1.122 0.000) 1.122 2.449 ( 0.000 -0.774 0.000) 0.774 2.567 ( 0.000 0.834 0.000) 0.834 2.609 ( 0.000 -1.135 0.000) 1.135 2.692 ( 0.000 1.897 0.000) 1.897 2.760 ( 0.000 -5.055 0.000) 5.055 2.834 ( 0.000 -2.316 0.000) 2.316 3.198 ( 0.000 2.796 0.000) 2.796 3.264 ( 0.000 4.843 0.000) 4.843 3.457 ( 0.000 1.503 0.000) 1.503 4.213 ( 0.000 -1.066 0.000) 1.066 4.452 ( 0.000 -0.866 0.000) 0.866 4.875 ( 0.000 -6.806 0.000) 6.806 4.946 ( 0.000 2.707 0.000) 2.707 5.065 ( 0.000 1.568 0.000) 1.568 5.316 ( 0.000 -2.618 0.000) 2.618 5.627 ( 0.000 -5.586 0.000) 5.586 5.829 ( 0.000 -0.493 0.000) 0.493 6.041 ( 0.000 -2.795 0.000) 2.795 6.185 ( 0.000 0.609 0.000) 0.609 6.280 ( 0.000 0.098 0.000) 0.098 6.292 ( 0.000 -1.838 0.000) 1.838 6.560 ( 0.000 -6.535 0.000) 6.535 6.959 ( 0.000 1.389 0.000) 1.389 7.057 ( 0.000 -0.561 0.000) 0.561 7.113 ( 0.000 -0.859 0.000) 0.859 7.215 ( 0.000 -0.056 0.000) 0.056 7.277 ( 0.000 -2.026 0.000) 2.026 7.322 ( 0.000 1.959 0.000) 1.959 7.526 ( 0.000 0.562 0.000) 0.562 7.981 ( 0.000 1.677 0.000) 1.677 8.061 ( 0.000 0.427 0.000) 0.427 8.139 ( 0.000 -2.126 0.000) 2.126 8.192 ( 0.000 0.444 0.000) 0.444 8.265 ( 0.000 -1.729 0.000) 1.729 8.330 ( 0.000 -0.308 0.000) 0.308 8.407 ( 0.000 0.737 0.000) 0.737 8.458 ( 0.000 -0.782 0.000) 0.782 8.558 ( 0.000 1.396 0.000) 1.396 8.860 ( 0.000 2.403 0.000) 2.403 9.023 ( 0.000 0.513 0.000) 0.513 9.125 ( 0.000 -0.245 0.000) 0.245 9.309 ( 0.000 -5.082 0.000) 5.082 9.477 ( 0.000 2.064 0.000) 2.064 9.664 ( 0.000 -1.947 0.000) 1.947 9.773 ( 0.000 -0.946 0.000) 0.946 9.936 ( 0.000 1.683 0.000) 1.683 ======================= Grid point 8 (6/64) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 11.386 10.084 0.000) 15.209 0.527 ( 10.704 13.415 0.000) 17.162 0.881 ( 23.171 11.418 0.000) 25.831 1.128 ( 1.511 0.852 0.000) 1.735 1.164 ( 8.466 1.514 0.000) 8.600 1.238 ( 3.366 -4.730 0.000) 5.805 1.277 ( 8.493 -3.137 0.000) 9.053 1.362 ( 0.087 -3.032 0.000) 3.033 1.398 ( 4.454 -1.709 0.000) 4.770 1.486 ( 0.251 3.516 0.000) 3.525 1.522 ( 4.068 0.409 0.000) 4.088 1.602 ( 6.064 -1.084 0.000) 6.160 1.645 ( 2.647 0.906 0.000) 2.798 1.709 ( 0.573 -3.448 0.000) 3.496 1.784 ( 13.413 2.394 0.000) 13.625 1.834 ( 0.754 0.079 0.000) 0.758 1.879 ( 0.642 0.276 0.000) 0.699 2.014 ( -2.008 -1.585 0.000) 2.558 2.019 ( -0.875 1.363 0.000) 1.620 2.036 ( 0.943 1.369 0.000) 1.662 2.173 ( -1.375 -2.587 0.000) 2.930 2.202 ( -1.962 -1.347 0.000) 2.380 2.226 ( 0.556 2.298 0.000) 2.364 2.287 ( 1.303 0.978 0.000) 1.629 2.356 ( -0.237 -0.594 0.000) 0.640 2.386 ( -0.203 0.481 0.000) 0.522 2.460 ( 0.659 -1.148 0.000) 1.324 2.572 ( -1.244 -0.214 0.000) 1.263 2.621 ( 1.515 0.238 0.000) 1.533 2.652 ( -3.526 0.864 0.000) 3.631 2.728 ( -1.478 -4.473 0.000) 4.711 2.832 ( -0.146 -1.315 0.000) 1.324 3.200 ( 0.442 2.660 0.000) 2.696 3.346 ( 0.981 3.536 0.000) 3.670 3.951 ( 29.656 -13.014 0.000) 32.385 4.143 ( -4.827 -1.007 0.000) 4.931 4.387 ( -5.525 -1.428 0.000) 5.707 4.932 ( 4.346 -4.003 0.000) 5.909 4.980 ( 3.599 -5.996 0.000) 6.993 5.158 ( 5.840 2.367 0.000) 6.301 5.321 ( 1.469 -1.930 0.000) 2.425 5.578 ( -3.208 -2.405 0.000) 4.010 5.796 ( -1.830 -1.006 0.000) 2.088 6.043 ( 0.352 -2.349 0.000) 2.375 6.157 ( -2.608 0.537 0.000) 2.662 6.221 ( -4.173 -0.186 0.000) 4.177 6.310 ( 0.872 -1.318 0.000) 1.580 6.517 ( -3.835 -1.130 0.000) 3.998 6.627 ( -9.031 14.715 0.000) 17.266 7.053 ( -0.123 -1.121 0.000) 1.128 7.128 ( 0.641 -1.587 0.000) 1.712 7.199 ( -2.022 0.105 0.000) 2.025 7.232 ( -5.028 0.984 0.000) 5.123 7.271 ( -1.561 -1.293 0.000) 2.027 7.850 ( 8.407 -7.314 0.000) 11.143 7.980 ( -2.271 1.023 0.000) 2.491 8.029 ( 2.008 1.538 0.000) 2.529 8.140 ( -0.356 -1.958 0.000) 1.990 8.279 ( 3.901 -4.260 0.000) 5.776 8.345 ( 5.038 -5.505 0.000) 7.462 8.414 ( 5.512 1.265 0.000) 5.656 8.433 ( 2.605 -2.549 0.000) 3.644 8.493 ( 2.822 0.714 0.000) 2.911 8.579 ( 3.595 -0.067 0.000) 3.595 8.826 ( -2.504 2.666 0.000) 3.658 9.006 ( -1.461 0.562 0.000) 1.566 9.109 ( -1.402 -0.694 0.000) 1.565 9.270 ( -3.278 -4.675 0.000) 5.709 9.459 ( -0.984 3.440 0.000) 3.578 9.594 ( -3.809 2.580 0.000) 4.601 9.773 ( 0.340 -0.683 0.000) 0.763 9.915 ( -1.597 1.385 0.000) 2.114 ======================= Grid point 9 (7/64) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 13.021 6.129 0.000) 14.391 0.767 ( 11.433 8.079 0.000) 13.999 1.104 ( -2.610 4.110 0.000) 4.869 1.202 ( -3.192 0.688 0.000) 3.266 1.278 ( 2.978 -3.750 0.000) 4.789 1.325 ( 4.357 -1.452 0.000) 4.592 1.433 ( 3.270 -1.012 0.000) 3.423 1.466 ( 12.604 -0.253 0.000) 12.606 1.523 ( 7.274 -1.255 0.000) 7.382 1.575 ( 5.363 1.072 0.000) 5.469 1.578 ( 6.088 -2.234 0.000) 6.485 1.626 ( 0.437 -2.317 0.000) 2.358 1.676 ( 0.757 1.069 0.000) 1.310 1.746 ( 0.807 0.155 0.000) 0.821 1.864 ( -1.975 -0.368 0.000) 2.009 1.897 ( 1.867 1.051 0.000) 2.143 1.967 ( 3.471 -2.401 0.000) 4.220 2.004 ( 0.875 -1.994 0.000) 2.178 2.014 ( 0.916 0.269 0.000) 0.955 2.115 ( -3.015 -2.809 0.000) 4.120 2.155 ( -2.310 -1.173 0.000) 2.591 2.215 ( 0.468 2.762 0.000) 2.801 2.290 ( 3.436 -0.308 0.000) 3.450 2.326 ( 7.504 -1.009 0.000) 7.572 2.341 ( -0.857 -0.072 0.000) 0.860 2.381 ( -0.746 2.265 0.000) 2.385 2.464 ( -0.318 0.625 0.000) 0.701 2.513 ( -1.406 0.948 0.000) 1.696 2.583 ( 0.779 2.528 0.000) 2.646 2.685 ( 0.934 -1.733 0.000) 1.968 2.717 ( 1.705 -2.592 0.000) 3.103 2.833 ( 0.251 1.450 0.000) 1.472 3.236 ( 3.685 2.273 0.000) 4.329 3.394 ( 3.547 0.819 0.000) 3.640 3.957 ( -7.587 0.372 0.000) 7.596 4.183 ( -10.219 -1.245 0.000) 10.294 4.543 ( 18.848 -5.806 0.000) 19.722 4.975 ( -2.605 -1.304 0.000) 2.913 5.127 ( 11.003 -8.124 0.000) 13.677 5.252 ( 3.894 -5.106 0.000) 6.421 5.391 ( 2.468 1.797 0.000) 3.053 5.545 ( -0.256 0.946 0.000) 0.980 5.753 ( -1.283 -7.001 0.000) 7.118 6.016 ( -6.028 -1.634 0.000) 6.245 6.088 ( -1.187 0.216 0.000) 1.207 6.139 ( -2.821 -2.278 0.000) 3.626 6.360 ( 4.161 -0.308 0.000) 4.172 6.474 ( -0.002 -0.658 0.000) 0.658 6.543 ( -0.157 12.838 0.000) 12.839 6.976 ( -11.001 0.975 0.000) 11.044 7.083 ( 0.059 -0.090 0.000) 0.108 7.165 ( -2.431 -1.032 0.000) 2.640 7.181 ( 1.404 -0.968 0.000) 1.705 7.244 ( -1.198 -1.576 0.000) 1.980 7.899 ( -0.395 -0.495 0.000) 0.633 7.938 ( -1.942 0.355 0.000) 1.975 8.105 ( 4.383 0.489 0.000) 4.411 8.188 ( 3.063 -2.384 0.000) 3.881 8.328 ( 2.304 -3.207 0.000) 3.949 8.413 ( 1.369 -0.396 0.000) 1.425 8.448 ( 0.234 -1.776 0.000) 1.791 8.533 ( 1.889 -0.321 0.000) 1.916 8.543 ( 3.728 2.218 0.000) 4.337 8.639 ( -1.376 0.796 0.000) 1.590 8.842 ( 5.306 -2.629 0.000) 5.921 8.969 ( -1.729 0.257 0.000) 1.748 9.073 ( -1.378 -1.912 0.000) 2.357 9.187 ( -4.310 -5.090 0.000) 6.669 9.453 ( 0.413 3.821 0.000) 3.844 9.527 ( -2.684 3.183 0.000) 4.163 9.790 ( 1.218 -0.442 0.000) 1.295 9.873 ( -2.219 0.683 0.000) 2.322 ======================= Grid point 10 (8/64) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -1.578 6.625 0.000) 6.810 0.960 ( 1.578 6.625 0.000) 6.810 1.049 ( -4.322 3.170 0.000) 5.360 1.049 ( 4.322 3.170 0.000) 5.360 1.325 ( -0.232 -3.432 0.000) 3.439 1.325 ( 0.232 -3.432 0.000) 3.439 1.513 ( -2.446 -2.903 0.000) 3.796 1.513 ( 2.446 -2.903 0.000) 3.796 1.618 ( -0.019 -2.620 0.000) 2.620 1.618 ( 0.019 -2.620 0.000) 2.620 1.678 ( -1.666 -0.090 0.000) 1.668 1.678 ( 1.666 -0.090 0.000) 1.668 1.787 ( -3.930 -0.421 0.000) 3.953 1.787 ( 3.930 -0.421 0.000) 3.953 1.848 ( -7.470 0.750 0.000) 7.508 1.848 ( 7.470 0.750 0.000) 7.508 1.994 ( -1.067 -1.783 0.000) 2.078 1.994 ( 1.067 -1.783 0.000) 2.078 2.085 ( -0.911 -1.414 0.000) 1.682 2.085 ( 0.911 -1.414 0.000) 1.682 2.147 ( -6.423 1.598 0.000) 6.619 2.147 ( 6.423 1.598 0.000) 6.619 2.277 ( -0.492 0.580 0.000) 0.761 2.277 ( 0.492 0.580 0.000) 0.761 2.378 ( -0.261 0.481 0.000) 0.547 2.378 ( 0.261 0.481 0.000) 0.547 2.494 ( -0.638 -1.311 0.000) 1.458 2.494 ( 0.638 -1.311 0.000) 1.458 2.677 ( -1.669 -0.370 0.000) 1.710 2.677 ( 1.669 -0.370 0.000) 1.710 2.797 ( -4.573 3.052 0.000) 5.498 2.797 ( 4.573 3.052 0.000) 5.498 3.373 ( -7.049 0.845 0.000) 7.099 3.373 ( 7.049 0.845 0.000) 7.099 3.951 ( -8.491 -0.725 0.000) 8.522 3.951 ( 8.491 -0.725 0.000) 8.522 4.840 ( -9.591 -1.631 0.000) 9.729 4.840 ( 9.591 -1.631 0.000) 9.729 5.316 ( -0.200 -3.949 0.000) 3.954 5.316 ( 0.200 -3.949 0.000) 3.954 5.446 ( -7.155 -3.898 0.000) 8.148 5.446 ( 7.155 -3.898 0.000) 8.148 5.840 ( -8.213 -1.500 0.000) 8.349 5.840 ( 8.213 -1.500 0.000) 8.349 6.095 ( -0.408 -2.764 0.000) 2.794 6.095 ( 0.408 -2.764 0.000) 2.794 6.438 ( -1.770 0.418 0.000) 1.819 6.438 ( 1.770 0.418 0.000) 1.819 6.700 ( -10.284 6.703 0.000) 12.276 6.700 ( 10.284 6.703 0.000) 12.276 7.113 ( -1.187 -1.102 0.000) 1.620 7.113 ( 1.187 -1.102 0.000) 1.620 7.215 ( -1.271 -1.525 0.000) 1.985 7.215 ( 1.271 -1.525 0.000) 1.985 7.903 ( -0.428 0.260 0.000) 0.500 7.903 ( 0.428 0.260 0.000) 0.500 8.188 ( -1.651 -1.283 0.000) 2.091 8.188 ( 1.651 -1.283 0.000) 2.091 8.408 ( -2.477 -1.346 0.000) 2.819 8.408 ( 2.477 -1.346 0.000) 2.819 8.474 ( -4.381 0.907 0.000) 4.474 8.474 ( 4.381 0.907 0.000) 4.474 8.614 ( -0.934 1.606 0.000) 1.858 8.614 ( 0.934 1.606 0.000) 1.858 8.935 ( -1.874 -1.856 0.000) 2.637 8.935 ( 1.874 -1.856 0.000) 2.637 9.093 ( -1.126 -4.480 0.000) 4.619 9.093 ( 1.126 -4.480 0.000) 4.619 9.477 ( -0.315 3.658 0.000) 3.672 9.477 ( 0.315 3.658 0.000) 3.672 9.826 ( -2.041 0.050 0.000) 2.042 9.826 ( 2.041 0.050 0.000) 2.042 ======================= Grid point 14 (9/64) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 0.000 12.314 0.000) 12.314 0.689 ( 0.000 13.707 0.000) 13.707 0.996 ( 0.000 -5.283 0.000) 5.283 1.011 ( 0.000 8.663 0.000) 8.663 1.050 ( 0.000 0.791 0.000) 0.791 1.161 ( 0.000 -2.518 0.000) 2.518 1.202 ( 0.000 2.380 0.000) 2.380 1.224 ( 0.000 -1.834 0.000) 1.834 1.336 ( 0.000 4.427 0.000) 4.427 1.375 ( 0.000 0.832 0.000) 0.832 1.551 ( 0.000 -1.533 0.000) 1.533 1.583 ( 0.000 0.089 0.000) 0.089 1.584 ( 0.000 0.242 0.000) 0.242 1.705 ( 0.000 5.240 0.000) 5.240 1.724 ( 0.000 0.842 0.000) 0.842 1.844 ( 0.000 -1.157 0.000) 1.157 1.898 ( 0.000 3.516 0.000) 3.516 1.998 ( 0.000 -1.746 0.000) 1.746 2.020 ( 0.000 -2.985 0.000) 2.985 2.100 ( 0.000 -5.849 0.000) 5.849 2.134 ( 0.000 -1.849 0.000) 1.849 2.184 ( 0.000 -1.493 0.000) 1.493 2.197 ( 0.000 -2.076 0.000) 2.076 2.215 ( 0.000 -4.353 0.000) 4.353 2.345 ( 0.000 1.648 0.000) 1.648 2.424 ( 0.000 1.723 0.000) 1.723 2.453 ( 0.000 1.638 0.000) 1.638 2.588 ( 0.000 1.720 0.000) 1.720 2.611 ( 0.000 1.342 0.000) 1.342 2.643 ( 0.000 -5.443 0.000) 5.443 2.717 ( 0.000 0.096 0.000) 0.096 2.766 ( 0.000 -3.929 0.000) 3.929 3.255 ( 0.000 2.189 0.000) 2.189 3.394 ( 0.000 6.613 0.000) 6.613 3.491 ( 0.000 1.431 0.000) 1.431 4.189 ( 0.000 -1.047 0.000) 1.047 4.427 ( 0.000 -1.281 0.000) 1.281 4.713 ( 0.000 -7.680 0.000) 7.680 5.008 ( 0.000 2.632 0.000) 2.632 5.086 ( 0.000 0.488 0.000) 0.488 5.261 ( 0.000 -2.177 0.000) 2.177 5.531 ( 0.000 -2.983 0.000) 2.983 5.746 ( 0.000 -6.044 0.000) 6.044 6.043 ( 0.000 2.610 0.000) 2.610 6.201 ( 0.000 0.779 0.000) 0.779 6.209 ( 0.000 -5.036 0.000) 5.036 6.282 ( 0.000 0.126 0.000) 0.126 6.451 ( 0.000 -3.792 0.000) 3.792 6.985 ( 0.000 0.902 0.000) 0.902 7.052 ( 0.000 0.271 0.000) 0.271 7.095 ( 0.000 -0.692 0.000) 0.692 7.212 ( 0.000 -0.189 0.000) 0.189 7.229 ( 0.000 -2.134 0.000) 2.134 7.345 ( 0.000 0.163 0.000) 0.163 7.541 ( 0.000 0.731 0.000) 0.731 8.025 ( 0.000 2.431 0.000) 2.431 8.078 ( 0.000 1.029 0.000) 1.029 8.090 ( 0.000 -2.135 0.000) 2.135 8.196 ( 0.000 -0.080 0.000) 0.080 8.202 ( 0.000 -3.449 0.000) 3.449 8.352 ( 0.000 1.718 0.000) 1.718 8.410 ( 0.000 -0.464 0.000) 0.464 8.438 ( 0.000 -1.017 0.000) 1.017 8.593 ( 0.000 1.657 0.000) 1.657 8.925 ( 0.000 3.512 0.000) 3.512 9.034 ( 0.000 0.466 0.000) 0.466 9.119 ( 0.000 -0.223 0.000) 0.223 9.202 ( 0.000 -4.827 0.000) 4.827 9.503 ( 0.000 0.468 0.000) 0.468 9.627 ( 0.000 -1.260 0.000) 1.260 9.750 ( 0.000 -1.117 0.000) 1.117 9.970 ( 0.000 1.298 0.000) 1.298 ======================= Grid point 15 (10/64) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 4.165 11.632 0.000) 12.355 0.793 ( 10.606 11.401 0.000) 15.571 1.065 ( 4.942 -0.507 0.000) 4.968 1.132 ( 4.381 -2.940 0.000) 5.276 1.149 ( 7.243 2.234 0.000) 7.580 1.177 ( 7.298 -3.854 0.000) 8.253 1.233 ( 5.036 -1.497 0.000) 5.254 1.348 ( 4.171 5.348 0.000) 6.783 1.392 ( 6.386 2.348 0.000) 6.804 1.498 ( 4.823 1.081 0.000) 4.943 1.550 ( -0.045 -2.223 0.000) 2.224 1.587 ( 5.647 0.063 0.000) 5.648 1.647 ( 0.059 3.070 0.000) 3.071 1.695 ( -0.996 0.579 0.000) 1.152 1.803 ( 3.451 -3.469 0.000) 4.893 1.846 ( 7.283 2.841 0.000) 7.818 1.907 ( 0.644 2.088 0.000) 2.185 1.963 ( -0.142 0.129 0.000) 0.192 2.033 ( -0.570 -0.206 0.000) 0.606 2.084 ( -1.128 -5.168 0.000) 5.289 2.115 ( -0.198 1.261 0.000) 1.276 2.162 ( -1.451 -1.942 0.000) 2.424 2.205 ( 2.032 -4.644 0.000) 5.070 2.232 ( 0.704 -4.027 0.000) 4.088 2.359 ( 0.815 2.365 0.000) 2.502 2.434 ( 0.719 1.248 0.000) 1.441 2.476 ( 2.059 2.862 0.000) 3.526 2.579 ( -0.804 0.912 0.000) 1.216 2.611 ( -1.922 -4.230 0.000) 4.646 2.629 ( 1.238 1.355 0.000) 1.836 2.679 ( -2.558 -0.719 0.000) 2.657 2.779 ( 0.903 -3.404 0.000) 3.522 3.254 ( 0.212 2.047 0.000) 2.058 3.422 ( -0.981 3.104 0.000) 3.256 3.814 ( 27.657 -1.678 0.000) 27.708 4.130 ( -5.219 -0.404 0.000) 5.235 4.355 ( -6.489 -1.485 0.000) 6.657 4.806 ( 7.687 -6.280 0.000) 9.926 4.934 ( -1.247 -0.425 0.000) 1.317 5.194 ( -1.210 0.153 0.000) 1.219 5.297 ( 8.762 0.028 0.000) 8.762 5.503 ( -2.126 -3.038 0.000) 3.708 5.715 ( -2.997 -5.243 0.000) 6.039 6.031 ( -1.310 1.226 0.000) 1.794 6.179 ( -2.325 0.972 0.000) 2.520 6.200 ( -1.514 -2.622 0.000) 3.028 6.235 ( -2.192 -3.429 0.000) 4.070 6.469 ( 1.037 -1.234 0.000) 1.612 6.876 ( -6.655 7.549 0.000) 10.064 7.031 ( -1.144 -0.745 0.000) 1.365 7.098 ( -0.089 -1.313 0.000) 1.316 7.190 ( -1.608 -0.676 0.000) 1.744 7.219 ( -1.143 -1.387 0.000) 1.797 7.265 ( -4.863 0.104 0.000) 4.864 7.737 ( 11.228 -3.182 0.000) 11.670 8.010 ( -3.177 1.788 0.000) 3.646 8.066 ( 2.497 2.079 0.000) 3.250 8.097 ( -1.385 -2.168 0.000) 2.572 8.197 ( 2.943 -3.828 0.000) 4.828 8.258 ( 3.843 -2.439 0.000) 4.552 8.412 ( 0.966 -0.507 0.000) 1.091 8.445 ( 5.380 1.509 0.000) 5.588 8.499 ( 5.128 -0.287 0.000) 5.136 8.606 ( 1.435 1.749 0.000) 2.263 8.892 ( -2.928 3.537 0.000) 4.592 9.020 ( -1.256 0.607 0.000) 1.395 9.092 ( -2.489 -0.787 0.000) 2.610 9.164 ( -3.239 -4.900 0.000) 5.873 9.501 ( -0.019 0.905 0.000) 0.905 9.608 ( -1.534 -0.190 0.000) 1.546 9.756 ( 0.611 -0.874 0.000) 1.067 9.946 ( -2.007 1.302 0.000) 2.392 ======================= Grid point 16 (11/64) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 9.323 6.689 0.000) 11.474 0.998 ( 8.197 10.041 0.000) 12.962 1.153 ( 1.675 -0.071 0.000) 1.676 1.173 ( 3.709 -5.090 0.000) 6.298 1.232 ( -1.841 1.662 0.000) 2.480 1.320 ( 3.120 0.771 0.000) 3.214 1.407 ( 6.772 -2.075 0.000) 7.082 1.443 ( 0.533 -1.410 0.000) 1.507 1.512 ( 0.889 -2.383 0.000) 2.543 1.539 ( 3.184 0.638 0.000) 3.248 1.602 ( 4.054 3.051 0.000) 5.074 1.612 ( 8.423 1.256 0.000) 8.516 1.691 ( 1.387 0.334 0.000) 1.427 1.735 ( 2.390 -1.066 0.000) 2.617 1.825 ( 0.216 -5.382 0.000) 5.386 1.871 ( -1.500 -0.010 0.000) 1.500 1.945 ( -0.126 -0.791 0.000) 0.801 1.985 ( -3.135 -0.812 0.000) 3.239 2.030 ( 3.156 0.350 0.000) 3.175 2.082 ( -0.462 1.515 0.000) 1.584 2.135 ( -1.495 -0.659 0.000) 1.634 2.228 ( -0.030 -1.876 0.000) 1.876 2.258 ( 6.187 -4.145 0.000) 7.447 2.287 ( 5.910 -1.229 0.000) 6.037 2.352 ( -1.370 2.359 0.000) 2.727 2.432 ( -1.971 2.096 0.000) 2.878 2.496 ( -1.147 2.281 0.000) 2.553 2.522 ( -3.132 -1.078 0.000) 3.312 2.642 ( -0.245 -1.691 0.000) 1.708 2.659 ( 4.031 3.844 0.000) 5.569 2.680 ( 6.224 -0.513 0.000) 6.245 2.836 ( 4.708 -1.207 0.000) 4.860 3.283 ( 3.119 1.778 0.000) 3.590 3.415 ( 0.984 1.010 0.000) 1.410 3.971 ( -7.489 0.920 0.000) 7.545 4.152 ( -10.587 -1.483 0.000) 10.690 4.428 ( 23.667 -4.212 0.000) 24.039 4.954 ( -0.558 -0.850 0.000) 1.017 5.004 ( 10.767 -3.268 0.000) 11.252 5.143 ( 0.972 -5.025 0.000) 5.118 5.400 ( -3.298 -0.871 0.000) 3.412 5.553 ( 3.752 0.295 0.000) 3.764 5.615 ( -1.633 -5.280 0.000) 5.527 5.967 ( -5.099 -1.936 0.000) 5.454 6.111 ( -2.971 0.565 0.000) 3.024 6.124 ( -3.514 0.879 0.000) 3.622 6.277 ( 4.509 -5.173 0.000) 6.862 6.465 ( -1.924 -0.228 0.000) 1.938 6.795 ( -0.368 9.196 0.000) 9.203 6.983 ( -4.513 -0.269 0.000) 4.521 7.076 ( -1.145 -0.838 0.000) 1.418 7.142 ( -3.673 -0.659 0.000) 3.731 7.174 ( 0.187 0.148 0.000) 0.238 7.215 ( -1.020 -0.880 0.000) 1.347 7.874 ( 1.718 -1.582 0.000) 2.335 7.943 ( -2.920 0.056 0.000) 2.921 8.127 ( 2.585 1.554 0.000) 3.016 8.138 ( 4.386 -2.020 0.000) 4.829 8.255 ( 3.565 -3.631 0.000) 5.089 8.356 ( 3.317 -3.124 0.000) 4.557 8.432 ( 1.961 -0.033 0.000) 1.961 8.544 ( 2.088 1.112 0.000) 2.365 8.599 ( 3.770 2.334 0.000) 4.434 8.660 ( 2.371 0.890 0.000) 2.532 8.831 ( -1.054 1.340 0.000) 1.705 8.978 ( -3.236 0.510 0.000) 3.276 9.026 ( -2.514 -2.769 0.000) 3.739 9.085 ( -3.723 -3.964 0.000) 5.438 9.509 ( 0.762 1.531 0.000) 1.710 9.571 ( -1.813 1.083 0.000) 2.112 9.780 ( 1.708 -0.424 0.000) 1.760 9.891 ( -2.939 0.890 0.000) 3.071 ======================= Grid point 17 (12/64) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -2.934 3.043 0.000) 4.227 1.057 ( 2.934 3.043 0.000) 4.227 1.176 ( -0.361 5.392 0.000) 5.404 1.176 ( 0.361 5.392 0.000) 5.404 1.270 ( -2.340 0.108 0.000) 2.342 1.270 ( 2.340 0.108 0.000) 2.342 1.445 ( -0.435 -2.891 0.000) 2.923 1.445 ( 0.435 -2.891 0.000) 2.923 1.551 ( -1.230 -3.485 0.000) 3.695 1.551 ( 1.230 -3.485 0.000) 3.695 1.683 ( -2.232 0.704 0.000) 2.340 1.683 ( 2.232 0.704 0.000) 2.340 1.781 ( -4.413 -0.072 0.000) 4.413 1.781 ( 4.413 -0.072 0.000) 4.413 1.843 ( -4.768 -1.549 0.000) 5.013 1.843 ( 4.768 -1.549 0.000) 5.013 1.936 ( -1.370 -3.156 0.000) 3.441 1.936 ( 1.370 -3.156 0.000) 3.441 2.062 ( -2.725 -0.633 0.000) 2.797 2.062 ( 2.725 -0.633 0.000) 2.797 2.176 ( -5.883 1.079 0.000) 5.981 2.176 ( 5.883 1.079 0.000) 5.981 2.300 ( -1.259 0.995 0.000) 1.605 2.300 ( 1.259 0.995 0.000) 1.605 2.382 ( -1.671 0.473 0.000) 1.737 2.382 ( 1.671 0.473 0.000) 1.737 2.485 ( -0.261 -0.231 0.000) 0.349 2.485 ( 0.261 -0.231 0.000) 0.349 2.654 ( -0.847 -1.104 0.000) 1.391 2.654 ( 0.847 -1.104 0.000) 1.391 2.866 ( -4.190 2.846 0.000) 5.065 2.866 ( 4.190 2.846 0.000) 5.065 3.394 ( -5.210 0.976 0.000) 5.300 3.394 ( 5.210 0.976 0.000) 5.300 3.933 ( -6.583 -0.832 0.000) 6.636 3.933 ( 6.583 -0.832 0.000) 6.636 4.802 ( -11.823 -1.739 0.000) 11.950 4.802 ( 11.823 -1.739 0.000) 11.950 5.238 ( -0.015 -2.939 0.000) 2.939 5.238 ( 0.015 -2.939 0.000) 2.939 5.348 ( -8.358 -4.449 0.000) 9.469 5.348 ( 8.358 -4.449 0.000) 9.469 5.808 ( -9.447 -1.498 0.000) 9.565 5.808 ( 9.447 -1.498 0.000) 9.565 6.080 ( -0.026 1.011 0.000) 1.012 6.080 ( 0.026 1.011 0.000) 1.012 6.387 ( -3.999 -3.662 0.000) 5.422 6.387 ( 3.999 -3.662 0.000) 5.422 6.856 ( -2.851 6.270 0.000) 6.888 6.856 ( 2.851 6.270 0.000) 6.888 7.085 ( -0.704 -1.221 0.000) 1.409 7.085 ( 0.704 -1.221 0.000) 1.409 7.192 ( -0.796 -0.550 0.000) 0.968 7.192 ( 0.796 -0.550 0.000) 0.968 7.896 ( -1.311 -0.889 0.000) 1.584 7.896 ( 1.311 -0.889 0.000) 1.584 8.168 ( -0.380 -0.468 0.000) 0.603 8.168 ( 0.380 -0.468 0.000) 0.603 8.357 ( -2.781 -2.763 0.000) 3.920 8.357 ( 2.781 -2.763 0.000) 3.920 8.506 ( -4.159 1.603 0.000) 4.457 8.506 ( 4.159 1.603 0.000) 4.457 8.662 ( -1.141 2.600 0.000) 2.840 8.662 ( 1.141 2.600 0.000) 2.840 8.884 ( -4.127 -2.576 0.000) 4.865 8.884 ( 4.127 -2.576 0.000) 4.865 9.020 ( -0.426 -2.316 0.000) 2.355 9.020 ( 0.426 -2.316 0.000) 2.355 9.534 ( -0.355 1.654 0.000) 1.692 9.534 ( 0.355 1.654 0.000) 1.692 9.829 ( -2.728 0.208 0.000) 2.736 9.829 ( 2.728 0.208 0.000) 2.736 ======================= Grid point 21 (13/64) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 -0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 -0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.528 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 -0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 -0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.949 ( 0.000 0.000 0.000) 0.000 1.980 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.108 ( 0.000 0.000 0.000) 0.000 2.155 ( 0.000 0.000 0.000) 0.000 2.157 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.476 ( 0.000 0.000 0.000) 0.000 2.549 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 -0.000 0.000) 0.000 2.673 ( 0.000 -0.000 0.000) 0.000 2.688 ( 0.000 0.000 0.000) 0.000 2.707 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 4.177 ( 0.000 0.000 0.000) 0.000 4.411 ( 0.000 0.000 0.000) 0.000 4.619 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.238 ( 0.000 0.000 0.000) 0.000 5.506 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 6.111 ( 0.000 0.000 0.000) 0.000 6.120 ( 0.000 -0.000 0.000) 0.000 6.211 ( 0.000 0.000 0.000) 0.000 6.284 ( 0.000 0.000 0.000) 0.000 6.407 ( 0.000 0.000 0.000) 0.000 6.994 ( 0.000 0.000 0.000) 0.000 7.059 ( 0.000 0.000 0.000) 0.000 7.088 ( 0.000 0.000 0.000) 0.000 7.204 ( 0.000 0.000 0.000) 0.000 7.209 ( 0.000 0.000 0.000) 0.000 7.343 ( 0.000 0.000 0.000) 0.000 7.550 ( 0.000 0.000 0.000) 0.000 8.063 ( 0.000 0.000 0.000) 0.000 8.065 ( 0.000 -0.000 0.000) 0.000 8.092 ( 0.000 0.000 0.000) 0.000 8.154 ( 0.000 0.000 0.000) 0.000 8.194 ( 0.000 0.000 0.000) 0.000 8.382 ( 0.000 0.000 0.000) 0.000 8.394 ( 0.000 0.000 0.000) 0.000 8.425 ( 0.000 0.000 0.000) 0.000 8.613 ( 0.000 0.000 0.000) 0.000 8.975 ( 0.000 0.000 0.000) 0.000 9.039 ( 0.000 0.000 0.000) 0.000 9.117 ( 0.000 0.000 0.000) 0.000 9.139 ( 0.000 0.000 0.000) 0.000 9.505 ( 0.000 0.000 0.000) 0.000 9.615 ( 0.000 0.000 0.000) 0.000 9.737 ( 0.000 0.000 0.000) 0.000 9.984 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 23 (14/64) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 3.048 0.000 0.000) 3.048 0.948 ( 2.611 0.000 0.000) 2.611 0.993 ( 7.948 0.000 0.000) 7.948 1.042 ( 11.973 -0.000 0.000) 11.973 1.142 ( 1.852 -0.000 0.000) 1.852 1.181 ( 8.644 0.000 0.000) 8.644 1.199 ( 1.985 0.000 0.000) 1.985 1.378 ( 8.110 0.000 0.000) 8.110 1.456 ( 4.120 -0.000 0.000) 4.120 1.495 ( -0.654 0.000 0.000) 0.654 1.590 ( 6.555 0.000 0.000) 6.555 1.625 ( 1.233 -0.000 0.000) 1.233 1.705 ( -0.591 0.000 0.000) 0.591 1.715 ( -1.730 0.000 0.000) 1.730 1.732 ( -2.771 -0.000 0.000) 2.771 1.884 ( 6.913 0.000 0.000) 6.913 1.899 ( 2.842 0.000 0.000) 2.842 1.986 ( 6.746 0.000 0.000) 6.746 1.992 ( -0.470 -0.000 0.000) 0.470 2.021 ( 3.294 0.000 0.000) 3.294 2.079 ( -2.720 0.000 0.000) 2.720 2.153 ( 0.004 0.000 0.000) 0.004 2.165 ( -0.061 0.000 0.000) 0.061 2.183 ( -0.304 0.000 0.000) 0.304 2.414 ( 1.007 0.000 0.000) 1.007 2.444 ( 0.531 0.000 0.000) 0.531 2.492 ( 1.141 -0.000 0.000) 1.141 2.549 ( 1.397 0.000 0.000) 1.397 2.619 ( -0.244 -0.000 0.000) 0.244 2.641 ( -3.714 0.000 0.000) 3.714 2.690 ( 2.212 0.000 0.000) 2.212 2.712 ( -0.284 0.000 0.000) 0.284 3.276 ( 0.049 0.000 0.000) 0.049 3.456 ( -1.878 0.000 0.000) 1.878 3.809 ( 24.794 -0.000 0.000) 24.794 4.126 ( -4.672 0.000 0.000) 4.672 4.337 ( -6.814 0.000 0.000) 6.814 4.731 ( 9.331 0.000 0.000) 9.331 4.931 ( -2.290 0.000 0.000) 2.290 5.188 ( -4.516 0.000 0.000) 4.516 5.301 ( 12.102 0.000 0.000) 12.102 5.475 ( -2.774 0.000 0.000) 2.774 5.647 ( -2.023 0.000 0.000) 2.023 6.065 ( -4.058 0.000 0.000) 4.058 6.133 ( 1.269 0.000 0.000) 1.269 6.198 ( -1.092 0.000 0.000) 1.092 6.207 ( -5.122 0.000 0.000) 5.122 6.458 ( 2.567 0.000 0.000) 2.567 6.953 ( -3.242 0.000 0.000) 3.242 7.026 ( -2.420 0.000 0.000) 2.420 7.079 ( -0.810 0.000 0.000) 0.810 7.185 ( -1.095 0.000 0.000) 1.095 7.200 ( -1.113 0.000 0.000) 1.113 7.264 ( -4.491 0.000 0.000) 4.491 7.707 ( 10.347 0.000 0.000) 10.347 8.045 ( -4.747 0.000 0.000) 4.747 8.059 ( -1.169 -0.000 0.000) 1.169 8.109 ( 3.545 0.000 0.000) 3.545 8.133 ( 2.120 -0.000 0.000) 2.120 8.234 ( 3.277 0.000 0.000) 3.277 8.406 ( 0.555 0.000 0.000) 0.555 8.468 ( 5.157 -0.000 0.000) 5.157 8.488 ( 6.161 0.000 0.000) 6.161 8.628 ( 1.415 -0.000 0.000) 1.415 8.943 ( -2.936 -0.000 0.000) 2.936 9.025 ( -1.237 0.000 0.000) 1.237 9.090 ( -4.340 0.000 0.000) 4.340 9.094 ( -2.022 0.000 0.000) 2.022 9.508 ( 0.349 -0.000 0.000) 0.349 9.606 ( -0.870 0.000 0.000) 0.870 9.745 ( 0.839 0.000 0.000) 0.839 9.961 ( -2.063 0.000 0.000) 2.063 ======================= Grid point 25 (15/64) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 5.497 0.000 0.000) 5.497 1.066 ( 7.386 0.000 0.000) 7.386 1.119 ( 0.456 0.000 0.000) 0.456 1.144 ( 4.102 -0.000 0.000) 4.102 1.293 ( 6.028 0.000 0.000) 6.028 1.326 ( 3.379 0.000 0.000) 3.379 1.331 ( 6.610 -0.000 0.000) 6.610 1.455 ( -0.649 0.000 0.000) 0.649 1.492 ( -0.796 -0.000 0.000) 0.796 1.522 ( 1.806 0.000 0.000) 1.806 1.629 ( 0.759 0.000 0.000) 0.759 1.696 ( 3.455 -0.000 0.000) 3.455 1.703 ( 1.611 0.000 0.000) 1.611 1.719 ( 2.212 -0.000 0.000) 2.212 1.731 ( 5.180 0.000 0.000) 5.180 1.886 ( -1.948 -0.000 0.000) 1.948 1.888 ( -2.425 0.000 0.000) 2.425 1.975 ( -5.213 -0.000 0.000) 5.213 2.068 ( 3.494 -0.000 0.000) 3.494 2.095 ( -2.344 0.000 0.000) 2.344 2.139 ( -1.556 0.000 0.000) 1.556 2.170 ( 6.220 -0.000 0.000) 6.220 2.215 ( 2.843 0.000 0.000) 2.843 2.269 ( 9.330 0.000 0.000) 9.330 2.395 ( -2.745 0.000 0.000) 2.745 2.464 ( 1.060 0.000 0.000) 1.060 2.482 ( -1.499 -0.000 0.000) 1.499 2.529 ( -6.125 0.000 0.000) 6.125 2.622 ( 0.592 0.000 0.000) 0.592 2.664 ( 2.013 0.000 0.000) 2.013 2.735 ( 8.293 -0.000 0.000) 8.293 2.803 ( 7.902 0.000 0.000) 7.902 3.302 ( 3.016 0.000 0.000) 3.016 3.427 ( -0.162 0.000 0.000) 0.162 3.984 ( -7.337 0.000 0.000) 7.337 4.134 ( -11.383 0.000 0.000) 11.383 4.384 ( 24.626 -0.000 0.000) 24.626 4.936 ( 4.626 0.000 0.000) 4.626 4.988 ( 8.181 -0.000 0.000) 8.181 5.077 ( -1.760 0.000 0.000) 1.760 5.384 ( -5.271 0.000 0.000) 5.271 5.547 ( -8.322 0.000 0.000) 8.322 5.568 ( 11.722 -0.000 0.000) 11.722 5.948 ( -6.467 0.000 0.000) 6.467 6.117 ( -2.626 0.000 0.000) 2.626 6.137 ( -1.796 0.000 0.000) 1.796 6.216 ( 4.045 0.000 0.000) 4.045 6.459 ( -3.170 0.000 0.000) 3.170 6.899 ( -0.792 -0.000 0.000) 0.792 6.974 ( -2.397 0.000 0.000) 2.397 7.061 ( -0.498 0.000 0.000) 0.498 7.139 ( -3.912 0.000 0.000) 3.912 7.176 ( 0.213 0.000 0.000) 0.213 7.208 ( -1.137 0.000 0.000) 1.137 7.854 ( 2.353 0.000 0.000) 2.353 7.943 ( -4.016 0.000 0.000) 4.016 8.114 ( 5.230 0.000 0.000) 5.230 8.160 ( 0.498 0.000 0.000) 0.498 8.201 ( 5.388 0.000 0.000) 5.388 8.322 ( 3.238 0.000 0.000) 3.238 8.432 ( 2.581 0.000 0.000) 2.581 8.559 ( 2.258 0.000 0.000) 2.258 8.624 ( 5.490 0.000 0.000) 5.490 8.671 ( 2.350 -0.000 0.000) 2.350 8.860 ( -3.874 -0.000 0.000) 3.874 8.969 ( -6.097 0.000 0.000) 6.097 8.998 ( -1.192 0.000 0.000) 1.192 9.040 ( -2.627 0.000 0.000) 2.627 9.523 ( 1.013 -0.000 0.000) 1.013 9.581 ( -1.371 0.000 0.000) 1.371 9.775 ( 2.025 0.000 0.000) 2.025 9.902 ( -3.239 0.000 0.000) 3.239 ======================= Grid point 27 (16/64) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( -3.239 0.000 0.000) 3.239 1.097 ( 3.239 0.000 0.000) 3.239 1.185 ( -1.197 0.000 0.000) 1.197 1.185 ( 1.197 0.000 0.000) 1.197 1.335 ( -1.207 0.000 0.000) 1.207 1.335 ( 1.207 0.000 0.000) 1.207 1.412 ( -2.347 0.000 0.000) 2.347 1.412 ( 2.347 0.000 0.000) 2.347 1.498 ( -2.445 0.000 0.000) 2.445 1.498 ( 2.445 0.000 0.000) 2.445 1.703 ( -3.159 0.000 0.000) 3.159 1.703 ( 3.159 0.000 0.000) 3.159 1.788 ( -3.165 0.000 0.000) 3.165 1.788 ( 3.165 0.000 0.000) 3.165 1.799 ( -6.168 0.000 0.000) 6.168 1.799 ( 6.168 0.000 0.000) 6.168 1.900 ( -4.031 0.000 0.000) 4.031 1.900 ( 4.031 0.000 0.000) 4.031 2.056 ( -2.033 0.000 0.000) 2.033 2.056 ( 2.033 0.000 0.000) 2.033 2.189 ( -3.833 0.000 0.000) 3.833 2.189 ( 3.833 0.000 0.000) 3.833 2.306 ( -3.645 0.000 0.000) 3.645 2.306 ( 3.645 0.000 0.000) 3.645 2.398 ( -3.741 0.000 0.000) 3.741 2.398 ( 3.741 0.000 0.000) 3.741 2.475 ( -0.265 0.000 0.000) 0.265 2.475 ( 0.265 0.000 0.000) 0.265 2.644 ( -1.406 0.000 0.000) 1.406 2.644 ( 1.406 0.000 0.000) 1.406 2.898 ( -1.749 0.000 0.000) 1.749 2.898 ( 1.749 0.000 0.000) 1.749 3.406 ( -4.379 0.000 0.000) 4.379 3.406 ( 4.379 0.000 0.000) 4.379 3.923 ( -4.924 0.000 0.000) 4.924 3.923 ( 4.924 0.000 0.000) 4.924 4.782 ( -13.027 0.000 0.000) 13.027 4.782 ( 13.027 0.000 0.000) 13.027 5.206 ( -2.424 0.000 0.000) 2.424 5.206 ( 2.424 0.000 0.000) 2.424 5.297 ( -9.312 0.000 0.000) 9.312 5.297 ( 9.312 0.000 0.000) 9.312 5.789 ( -8.694 0.000 0.000) 8.694 5.789 ( 8.694 0.000 0.000) 8.694 6.101 ( -0.906 0.000 0.000) 0.906 6.101 ( 0.906 0.000 0.000) 0.906 6.339 ( -6.738 0.000 0.000) 6.738 6.339 ( 6.738 0.000 0.000) 6.738 6.922 ( -2.280 0.000 0.000) 2.280 6.922 ( 2.280 0.000 0.000) 2.280 7.073 ( -1.831 0.000 0.000) 1.831 7.073 ( 1.831 0.000 0.000) 1.831 7.188 ( -0.817 0.000 0.000) 0.817 7.188 ( 0.817 0.000 0.000) 0.817 7.883 ( -1.609 0.000 0.000) 1.609 7.883 ( 1.609 0.000 0.000) 1.609 8.165 ( -0.277 0.000 0.000) 0.277 8.165 ( 0.277 0.000 0.000) 0.277 8.323 ( -3.555 0.000 0.000) 3.555 8.323 ( 3.555 0.000 0.000) 3.555 8.524 ( -4.951 0.000 0.000) 4.951 8.524 ( 4.951 0.000 0.000) 4.951 8.696 ( -0.920 0.000 0.000) 0.920 8.696 ( 0.920 0.000 0.000) 0.920 8.851 ( -3.738 0.000 0.000) 3.738 8.851 ( 3.738 0.000 0.000) 3.738 8.996 ( -1.122 0.000 0.000) 1.122 8.996 ( 1.122 0.000 0.000) 1.122 9.550 ( -1.439 0.000 0.000) 1.439 9.550 ( 1.439 0.000 0.000) 1.439 9.831 ( -3.112 0.000 0.000) 3.112 9.831 ( 3.112 0.000 0.000) 3.112 ======================= Grid point 49 (17/64) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 0.000 0.000 13.311) 13.311 0.350 ( 0.000 0.000 16.977) 16.977 0.431 ( 0.000 0.000 21.611) 21.611 0.993 ( 0.000 0.000 -3.018) 3.018 1.104 ( 0.000 0.000 1.115) 1.115 1.155 ( 0.000 0.000 -1.812) 1.812 1.280 ( 0.000 0.000 -3.485) 3.485 1.284 ( 0.000 0.000 -2.386) 2.386 1.405 ( 0.000 0.000 0.789) 0.789 1.420 ( 0.000 0.000 -0.820) 0.820 1.489 ( 0.000 0.000 0.073) 0.073 1.504 ( 0.000 0.000 0.867) 0.867 1.512 ( 0.000 0.000 -0.122) 0.122 1.772 ( 0.000 0.000 -2.572) 2.572 1.782 ( 0.000 0.000 2.302) 2.302 1.830 ( 0.000 0.000 -2.283) 2.283 1.875 ( 0.000 0.000 4.196) 4.196 1.991 ( 0.000 0.000 -2.701) 2.701 2.029 ( 0.000 0.000 2.210) 2.210 2.064 ( 0.000 0.000 1.516) 1.516 2.142 ( 0.000 0.000 -2.378) 2.378 2.207 ( 0.000 0.000 -1.345) 1.345 2.249 ( 0.000 0.000 0.278) 0.278 2.279 ( 0.000 0.000 3.014) 3.014 2.406 ( 0.000 0.000 0.089) 0.089 2.429 ( 0.000 0.000 0.807) 0.807 2.442 ( 0.000 0.000 -2.256) 2.256 2.550 ( 0.000 0.000 -0.164) 0.164 2.587 ( 0.000 0.000 -1.836) 1.836 2.645 ( 0.000 0.000 -2.113) 2.113 2.831 ( 0.000 0.000 -0.112) 0.112 2.843 ( 0.000 0.000 -0.062) 0.062 3.292 ( 0.000 0.000 1.523) 1.523 3.305 ( 0.000 0.000 1.468) 1.468 3.364 ( 0.000 0.000 14.954) 14.954 4.222 ( 0.000 0.000 1.839) 1.839 4.448 ( 0.000 0.000 -1.610) 1.610 4.944 ( 0.000 0.000 -9.428) 9.428 4.988 ( 0.000 0.000 2.679) 2.679 5.211 ( 0.000 0.000 6.329) 6.329 5.316 ( 0.000 0.000 -2.958) 2.958 5.438 ( 0.000 0.000 1.262) 1.262 6.004 ( 0.000 0.000 -4.446) 4.446 6.171 ( 0.000 0.000 3.185) 3.185 6.183 ( 0.000 0.000 0.415) 0.415 6.208 ( 0.000 0.000 -4.323) 4.323 6.269 ( 0.000 0.000 -0.923) 0.923 6.298 ( 0.000 0.000 -0.529) 0.529 6.675 ( 0.000 0.000 2.016) 2.016 7.126 ( 0.000 0.000 0.272) 0.272 7.194 ( 0.000 0.000 -6.675) 6.675 7.205 ( 0.000 0.000 -0.986) 0.986 7.277 ( 0.000 0.000 1.668) 1.668 7.335 ( 0.000 0.000 1.222) 1.222 7.554 ( 0.000 0.000 3.313) 3.313 7.939 ( 0.000 0.000 -2.381) 2.381 8.031 ( 0.000 0.000 2.256) 2.256 8.170 ( 0.000 0.000 0.654) 0.654 8.263 ( 0.000 0.000 -1.783) 1.783 8.271 ( 0.000 0.000 -0.422) 0.422 8.347 ( 0.000 0.000 -0.410) 0.410 8.386 ( 0.000 0.000 -0.293) 0.293 8.554 ( 0.000 0.000 2.052) 2.052 8.716 ( 0.000 0.000 2.500) 2.500 8.758 ( 0.000 0.000 -1.315) 1.315 9.026 ( 0.000 0.000 0.911) 0.911 9.121 ( 0.000 0.000 -0.599) 0.599 9.230 ( 0.000 0.000 -7.561) 7.561 9.432 ( 0.000 0.000 1.284) 1.284 9.570 ( 0.000 0.000 1.163) 1.163 9.798 ( 0.000 0.000 2.143) 2.143 9.971 ( 0.000 0.000 -0.713) 0.713 ======================= Grid point 50 (18/64) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 9.090 0.000 10.532) 13.912 0.494 ( 10.342 0.000 11.633) 15.566 0.798 ( 28.440 0.000 4.715) 28.829 1.098 ( -0.925 0.000 -2.128) 2.321 1.124 ( 8.672 0.000 -2.020) 8.904 1.278 ( 1.782 0.000 -4.124) 4.493 1.317 ( 11.357 0.000 1.717) 11.486 1.383 ( -0.255 0.000 -1.152) 1.179 1.389 ( 6.219 0.000 -0.136) 6.220 1.484 ( -0.478 0.000 0.034) 0.479 1.491 ( -0.403 0.000 0.561) 0.691 1.630 ( 9.340 0.000 0.169) 9.341 1.660 ( 7.989 0.000 -0.111) 7.989 1.760 ( -2.099 0.000 0.451) 2.147 1.765 ( 10.866 0.000 0.648) 10.885 1.820 ( 0.462 0.000 -0.391) 0.605 1.921 ( 1.634 0.000 2.709) 3.164 1.983 ( -1.829 0.000 0.928) 2.051 1.992 ( 0.675 0.000 -1.600) 1.737 2.098 ( 3.136 0.000 3.136) 4.435 2.130 ( -1.334 0.000 -3.464) 3.712 2.207 ( 0.129 0.000 -0.896) 0.906 2.216 ( -2.178 0.000 0.398) 2.215 2.292 ( 0.913 0.000 2.808) 2.953 2.349 ( -1.827 0.000 -0.155) 1.833 2.409 ( -1.645 0.000 1.436) 2.184 2.462 ( 1.421 0.000 -2.202) 2.620 2.574 ( -0.204 0.000 -0.885) 0.908 2.594 ( -2.622 0.000 -0.699) 2.713 2.609 ( 0.582 0.000 -2.670) 2.732 2.813 ( -1.561 0.000 -0.113) 1.565 2.817 ( -1.146 0.000 0.035) 1.147 3.220 ( -0.386 0.000 4.505) 4.522 3.316 ( 1.443 0.000 1.067) 1.795 4.052 ( 30.435 0.000 -7.065) 31.244 4.148 ( -6.620 0.000 1.874) 6.880 4.391 ( -4.350 0.000 -1.655) 4.654 4.962 ( 1.035 0.000 -7.712) 7.781 5.059 ( 6.779 0.000 3.193) 7.494 5.285 ( 4.823 0.000 2.920) 5.638 5.323 ( 0.742 0.000 -2.191) 2.314 5.461 ( 2.009 0.000 1.114) 2.297 5.901 ( -4.797 0.000 3.766) 6.099 6.096 ( -0.850 0.000 2.614) 2.749 6.156 ( -4.965 0.000 -2.759) 5.680 6.209 ( 1.088 0.000 0.576) 1.231 6.253 ( -1.341 0.000 -1.204) 1.802 6.302 ( 0.602 0.000 -0.920) 1.099 6.631 ( -3.493 0.000 2.212) 4.135 7.108 ( -6.646 0.000 -5.948) 8.919 7.119 ( -2.215 0.000 1.693) 2.787 7.180 ( 1.279 0.000 4.324) 4.509 7.214 ( -0.643 0.000 -1.416) 1.555 7.313 ( -1.602 0.000 1.884) 2.473 7.864 ( 8.925 0.000 -6.883) 11.271 7.954 ( -2.316 0.000 -0.562) 2.383 7.999 ( 2.234 0.000 -0.011) 2.234 8.155 ( -1.977 0.000 -0.871) 2.161 8.305 ( 6.262 0.000 -4.406) 7.657 8.328 ( 2.864 0.000 -1.559) 3.261 8.400 ( 5.251 0.000 0.958) 5.337 8.463 ( 3.030 0.000 0.039) 3.030 8.559 ( -0.445 0.000 2.543) 2.582 8.711 ( 2.435 0.000 -0.168) 2.440 8.723 ( -3.167 0.000 -0.977) 3.315 9.006 ( -1.708 0.000 0.575) 1.803 9.108 ( -1.222 0.000 -0.876) 1.503 9.213 ( -1.573 0.000 -7.581) 7.743 9.424 ( -0.303 0.000 2.384) 2.403 9.555 ( -1.423 0.000 1.467) 2.043 9.800 ( 0.268 0.000 1.990) 2.008 9.930 ( -2.454 0.000 1.106) 2.691 ======================= Grid point 51 (19/64) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 10.731 0.000 4.114) 11.492 0.751 ( 11.836 0.000 2.776) 12.158 1.052 ( -3.449 0.000 0.061) 3.450 1.171 ( -3.938 0.000 -2.261) 4.541 1.314 ( 11.287 0.000 0.408) 11.294 1.346 ( 0.849 0.000 -1.103) 1.392 1.381 ( 7.006 0.000 -3.159) 7.685 1.495 ( 6.789 0.000 -0.885) 6.846 1.510 ( 3.813 0.000 -1.074) 3.962 1.585 ( 6.318 0.000 -0.017) 6.318 1.587 ( 11.043 0.000 1.821) 11.193 1.666 ( -2.685 0.000 -2.191) 3.465 1.697 ( 1.563 0.000 2.592) 3.027 1.754 ( 1.350 0.000 2.239) 2.615 1.878 ( 2.284 0.000 -0.479) 2.333 1.887 ( -1.948 0.000 1.200) 2.288 1.952 ( 0.984 0.000 -2.149) 2.364 2.035 ( 1.945 0.000 0.431) 1.993 2.052 ( 1.707 0.000 1.042) 2.000 2.088 ( -2.265 0.000 -4.252) 4.818 2.159 ( -2.421 0.000 0.382) 2.451 2.191 ( -2.264 0.000 -0.106) 2.266 2.301 ( -0.010 0.000 -1.739) 1.739 2.302 ( -0.641 0.000 0.570) 0.858 2.355 ( 11.795 0.000 1.584) 11.901 2.395 ( 5.522 0.000 3.332) 6.450 2.461 ( -3.353 0.000 0.198) 3.359 2.505 ( -1.293 0.000 -0.283) 1.323 2.555 ( -0.967 0.000 0.057) 0.969 2.689 ( 4.164 0.000 -1.317) 4.367 2.774 ( -1.695 0.000 0.172) 1.704 2.792 ( -1.203 0.000 -0.107) 1.208 3.247 ( 3.683 0.000 3.442) 5.041 3.385 ( 4.577 0.000 -0.020) 4.577 3.973 ( -7.946 0.000 1.879) 8.165 4.180 ( -9.997 0.000 -1.627) 10.128 4.601 ( 16.762 0.000 -0.353) 16.766 4.958 ( -1.982 0.000 -3.568) 4.082 5.255 ( 9.854 0.000 0.170) 9.855 5.347 ( 1.235 0.000 -1.156) 1.692 5.371 ( 3.669 0.000 3.535) 5.095 5.511 ( 2.044 0.000 0.580) 2.124 5.859 ( -0.700 0.000 0.670) 0.969 6.010 ( -7.977 0.000 -0.598) 7.999 6.111 ( 1.596 0.000 1.089) 1.932 6.211 ( -2.536 0.000 -1.029) 2.737 6.292 ( 7.774 0.000 0.563) 7.795 6.334 ( 2.386 0.000 -0.222) 2.397 6.545 ( -3.767 0.000 1.771) 4.162 6.905 ( -12.179 0.000 -4.763) 13.077 7.097 ( 0.239 0.000 0.665) 0.707 7.177 ( -2.523 0.000 -0.684) 2.614 7.225 ( 2.098 0.000 2.868) 3.554 7.285 ( -1.011 0.000 2.313) 2.524 7.895 ( -1.841 0.000 -0.679) 1.962 7.913 ( -1.427 0.000 -1.786) 2.286 8.095 ( 5.161 0.000 -0.631) 5.200 8.176 ( 2.766 0.000 -3.121) 4.171 8.378 ( 2.121 0.000 -0.970) 2.332 8.402 ( 2.301 0.000 0.034) 2.301 8.485 ( -1.751 0.000 2.889) 3.378 8.514 ( 3.341 0.000 0.416) 3.366 8.551 ( 2.316 0.000 0.050) 2.316 8.636 ( -3.948 0.000 0.245) 3.956 8.833 ( 6.725 0.000 -4.809) 8.268 8.965 ( -1.827 0.000 -0.364) 1.863 9.076 ( -1.330 0.000 -1.756) 2.203 9.161 ( -3.254 0.000 -7.372) 8.059 9.429 ( 0.866 0.000 2.900) 3.026 9.513 ( -2.368 0.000 2.223) 3.248 9.812 ( 0.868 0.000 1.596) 1.817 9.881 ( -2.142 0.000 1.049) 2.385 ======================= Grid point 52 (20/64) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( -4.470 0.000 -0.025) 4.470 0.877 ( 4.470 0.000 -0.025) 4.470 1.032 ( -6.012 0.000 1.121) 6.116 1.032 ( 6.012 0.000 1.121) 6.116 1.348 ( -0.003 0.000 -1.735) 1.735 1.348 ( 0.003 0.000 -1.735) 1.735 1.519 ( -3.470 0.000 -2.578) 4.323 1.519 ( 3.470 0.000 -2.578) 4.323 1.629 ( -1.006 0.000 -0.596) 1.169 1.629 ( 1.006 0.000 -0.596) 1.169 1.697 ( -2.611 0.000 1.281) 2.909 1.697 ( 2.611 0.000 1.281) 2.909 1.821 ( -1.164 0.000 0.496) 1.266 1.821 ( 1.164 0.000 0.495) 1.266 1.834 ( -6.470 0.000 1.036) 6.552 1.834 ( 6.470 0.000 1.036) 6.552 2.021 ( -1.712 0.000 -0.273) 1.733 2.021 ( 1.712 0.000 -0.273) 1.733 2.041 ( -2.227 0.000 -4.026) 4.601 2.041 ( 2.227 0.000 -4.026) 4.601 2.131 ( -0.505 0.000 0.882) 1.017 2.131 ( 0.505 0.000 0.882) 1.017 2.279 ( -0.045 0.000 -0.018) 0.049 2.279 ( 0.045 0.000 -0.018) 0.049 2.401 ( -1.427 0.000 2.654) 3.013 2.401 ( 1.427 0.000 2.654) 3.013 2.513 ( -0.476 0.000 -0.847) 0.971 2.513 ( 0.476 0.000 -0.847) 0.971 2.678 ( -6.405 0.000 1.173) 6.512 2.678 ( 6.405 0.000 1.173) 6.512 2.768 ( -0.909 0.000 0.006) 0.909 2.768 ( 0.909 0.000 0.006) 0.909 3.383 ( -6.572 0.000 1.716) 6.792 3.383 ( 6.572 0.000 1.716) 6.792 3.955 ( -7.965 0.000 -0.342) 7.972 3.955 ( 7.965 0.000 -0.342) 7.972 4.859 ( -7.696 0.000 -0.017) 7.696 4.859 ( 7.696 0.000 -0.017) 7.696 5.358 ( -0.227 0.000 -0.684) 0.720 5.358 ( 0.227 0.000 -0.684) 0.720 5.496 ( -4.841 0.000 0.935) 4.931 5.496 ( 4.841 0.000 0.935) 4.931 5.871 ( -3.317 0.000 0.882) 3.433 5.871 ( 3.318 0.000 0.882) 3.433 6.154 ( -1.520 0.000 -0.193) 1.532 6.154 ( 1.520 0.000 -0.193) 1.532 6.395 ( -2.182 0.000 1.131) 2.458 6.395 ( 2.182 0.000 1.131) 2.458 6.616 ( -12.182 0.000 -2.137) 12.368 6.616 ( 12.182 0.000 -2.137) 12.368 7.124 ( -1.762 0.000 -0.366) 1.800 7.124 ( 1.762 0.000 -0.366) 1.800 7.262 ( -1.287 0.000 2.581) 2.884 7.262 ( 1.287 0.000 2.581) 2.884 7.883 ( -0.246 0.000 -1.347) 1.369 7.883 ( 0.246 0.000 -1.347) 1.369 8.187 ( -1.835 0.000 -1.600) 2.435 8.187 ( 1.835 0.000 -1.600) 2.435 8.422 ( -1.105 0.000 0.457) 1.196 8.422 ( 1.105 0.000 0.457) 1.196 8.479 ( -3.735 0.000 1.225) 3.930 8.479 ( 3.735 0.000 1.225) 3.930 8.603 ( -0.510 0.000 0.473) 0.696 8.603 ( 0.510 0.000 0.473) 0.696 8.932 ( -1.705 0.000 -2.737) 3.225 8.932 ( 1.705 0.000 -2.737) 3.225 9.086 ( -1.047 0.000 -5.247) 5.350 9.086 ( 1.047 0.000 -5.247) 5.350 9.462 ( -0.648 0.000 2.875) 2.947 9.462 ( 0.648 0.000 2.875) 2.947 9.839 ( -1.668 0.000 1.187) 2.048 9.839 ( 1.668 0.000 1.187) 2.048 ======================= Grid point 56 (21/64) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 0.000 10.485 2.740) 10.838 0.420 ( 0.000 11.557 7.260) 13.648 0.803 ( 0.000 19.130 14.948) 24.277 1.003 ( 0.000 0.723 -2.847) 2.937 1.083 ( 0.000 -1.890 1.090) 2.182 1.140 ( 0.000 -1.350 -3.210) 3.483 1.255 ( 0.000 -2.719 -2.505) 3.697 1.279 ( 0.000 -1.873 0.557) 1.954 1.385 ( 0.000 -4.119 -2.192) 4.666 1.387 ( 0.000 -0.198 1.967) 1.977 1.444 ( 0.000 1.382 -1.999) 2.431 1.536 ( 0.000 2.791 -0.920) 2.939 1.590 ( 0.000 2.709 0.120) 2.712 1.694 ( 0.000 -1.094 0.311) 1.137 1.736 ( 0.000 -4.014 2.051) 4.508 1.846 ( 0.000 0.058 -1.614) 1.615 1.888 ( 0.000 1.417 4.126) 4.362 2.040 ( 0.000 -1.872 0.758) 2.019 2.046 ( 0.000 2.845 0.769) 2.947 2.084 ( 0.000 3.239 -2.137) 3.881 2.137 ( 0.000 -0.909 -2.231) 2.409 2.180 ( 0.000 -1.816 -3.225) 3.701 2.226 ( 0.000 -2.146 -0.379) 2.179 2.310 ( 0.000 0.365 2.542) 2.568 2.376 ( 0.000 -1.174 -0.747) 1.391 2.396 ( 0.000 -1.570 1.643) 2.272 2.444 ( 0.000 -0.185 0.047) 0.191 2.564 ( 0.000 0.700 -0.601) 0.922 2.595 ( 0.000 -0.036 -1.540) 1.540 2.670 ( 0.000 1.863 -2.105) 2.810 2.774 ( 0.000 -4.235 1.141) 4.386 2.842 ( 0.000 -1.524 0.587) 1.633 3.227 ( 0.000 0.374 2.541) 2.569 3.416 ( 0.000 4.889 14.955) 15.734 3.418 ( 0.000 3.518 -2.413) 4.266 4.222 ( 0.000 -0.466 1.396) 1.471 4.438 ( 0.000 -0.808 -1.427) 1.640 4.880 ( 0.000 -5.744 -1.405) 5.913 5.005 ( 0.000 1.423 -4.522) 4.740 5.091 ( 0.000 -2.164 11.017) 11.227 5.279 ( 0.000 -3.195 -3.386) 4.656 5.568 ( 0.000 2.022 -3.229) 3.810 5.819 ( 0.000 -8.394 -1.673) 8.559 6.049 ( 0.000 -2.046 0.678) 2.156 6.189 ( 0.000 0.604 0.408) 0.729 6.270 ( 0.000 0.139 -0.880) 0.891 6.285 ( 0.000 -1.559 -0.565) 1.658 6.561 ( 0.000 2.070 -3.882) 4.400 6.666 ( 0.000 7.083 -7.357) 10.212 7.116 ( 0.000 -0.815 0.326) 0.878 7.147 ( 0.000 -4.210 -3.800) 5.671 7.203 ( 0.000 -0.165 -1.096) 1.109 7.260 ( 0.000 -0.684 1.542) 1.687 7.337 ( 0.000 0.088 0.611) 0.618 7.562 ( 0.000 0.762 3.516) 3.598 7.959 ( 0.000 1.796 -2.302) 2.920 8.054 ( 0.000 1.552 0.953) 1.822 8.145 ( 0.000 -2.201 0.566) 2.273 8.231 ( 0.000 -2.019 0.033) 2.020 8.252 ( 0.000 -2.347 -1.286) 2.676 8.335 ( 0.000 0.149 0.532) 0.553 8.401 ( 0.000 0.695 -0.537) 0.879 8.557 ( 0.000 -1.146 4.786) 4.921 8.588 ( 0.000 -2.161 5.216) 5.645 8.839 ( 0.000 3.471 -1.967) 3.989 9.031 ( 0.000 0.432 0.821) 0.927 9.119 ( 0.000 -0.208 -0.557) 0.595 9.246 ( 0.000 -2.683 -7.909) 8.352 9.423 ( 0.000 1.703 -0.452) 1.762 9.621 ( 0.000 1.169 -2.455) 2.719 9.799 ( 0.000 -0.164 2.399) 2.405 9.953 ( 0.000 -0.492 0.247) 0.551 ======================= Grid point 57 (22/64) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 11.991 4.357 0.990) 12.796 0.697 ( 10.404 9.613 9.257) 16.922 0.935 ( 16.940 11.249 5.168) 20.981 1.105 ( 1.496 0.186 -2.494) 2.914 1.143 ( 8.022 1.386 -1.860) 8.351 1.240 ( 4.209 -3.284 -0.688) 5.383 1.297 ( 7.233 -2.124 1.913) 7.777 1.359 ( 0.353 -3.528 -0.308) 3.559 1.381 ( 5.652 -1.205 -2.335) 6.233 1.419 ( 1.116 1.813 -1.846) 2.818 1.566 ( 1.836 1.261 0.799) 2.366 1.600 ( 8.387 -1.157 0.378) 8.475 1.660 ( 3.644 0.411 0.981) 3.796 1.719 ( -0.075 -3.154 0.108) 3.157 1.763 ( 9.951 0.722 -0.362) 9.984 1.834 ( 1.856 0.376 -0.548) 1.972 1.918 ( 1.861 0.871 3.392) 3.966 1.994 ( -2.461 -0.240 -0.187) 2.480 2.028 ( -1.388 1.427 0.076) 1.992 2.081 ( 1.771 0.039 2.555) 3.109 2.132 ( -0.398 -0.048 -3.762) 3.784 2.187 ( -1.307 -1.945 -0.289) 2.361 2.213 ( 0.689 0.090 -1.555) 1.703 2.314 ( -0.233 -0.549 2.140) 2.221 2.363 ( -0.867 0.960 0.132) 1.300 2.389 ( 0.284 -0.762 0.239) 0.848 2.453 ( 0.976 0.052 0.125) 0.985 2.566 ( -0.796 0.101 -0.851) 1.169 2.606 ( 0.756 -0.521 -2.323) 2.497 2.635 ( -2.515 1.966 -0.912) 3.320 2.742 ( -1.610 -3.737 1.279) 4.265 2.834 ( -0.509 -0.872 0.119) 1.017 3.226 ( 0.341 1.091 2.443) 2.697 3.358 ( -0.145 3.165 0.833) 3.276 3.950 ( 30.148 -5.562 2.609) 30.767 4.153 ( -5.606 -0.070 1.479) 5.799 4.374 ( -5.418 -1.294 -1.331) 5.728 4.929 ( 2.917 -3.197 -3.816) 5.769 5.013 ( 3.175 -4.016 2.696) 5.786 5.180 ( 5.379 -1.727 4.208) 7.044 5.298 ( 2.381 -1.848 -2.016) 3.626 5.558 ( -0.704 1.458 -1.097) 1.956 5.791 ( -1.810 -6.813 -0.834) 7.098 6.043 ( -0.521 -2.346 -0.170) 2.409 6.163 ( -2.532 0.867 0.582) 2.739 6.221 ( -3.517 0.077 0.020) 3.518 6.296 ( 0.699 -0.746 -1.075) 1.484 6.497 ( -3.786 9.246 -3.861) 10.711 6.600 ( -3.291 1.778 0.950) 3.860 7.077 ( -4.415 -2.271 -2.686) 5.645 7.116 ( -1.516 -0.878 -0.851) 1.947 7.175 ( -0.893 -0.252 1.245) 1.552 7.225 ( -0.927 0.469 -0.061) 1.040 7.308 ( -1.964 -0.433 2.266) 3.030 7.798 ( 10.110 -4.389 -3.214) 11.481 7.969 ( -1.727 1.172 -1.264) 2.440 8.021 ( 1.491 1.616 -0.264) 2.214 8.137 ( -1.839 -1.456 -0.334) 2.369 8.261 ( 5.047 -3.265 -2.038) 6.347 8.299 ( 3.105 -3.108 -2.442) 5.026 8.403 ( 5.183 0.642 0.867) 5.294 8.470 ( 3.495 0.053 0.184) 3.500 8.563 ( -0.844 -0.464 5.102) 5.192 8.601 ( 3.396 -1.842 2.801) 4.772 8.805 ( -2.579 3.429 -1.857) 4.675 9.012 ( -1.736 0.469 0.454) 1.855 9.101 ( -1.663 -0.622 -0.791) 1.943 9.213 ( -2.556 -2.405 -6.471) 7.361 9.424 ( 0.125 1.685 -0.088) 1.692 9.595 ( -1.912 1.538 -0.725) 2.559 9.799 ( 0.114 -0.274 2.299) 2.318 9.928 ( -1.880 0.190 0.570) 1.973 ======================= Grid point 58 (23/64) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 13.058 2.504 -1.764) 13.412 0.878 ( 7.978 9.045 5.561) 13.280 1.093 ( -1.923 2.811 -1.237) 3.624 1.184 ( -3.341 1.176 -1.707) 3.931 1.257 ( 3.447 -3.894 -0.388) 5.214 1.350 ( 2.164 -1.269 0.587) 2.576 1.387 ( 6.710 0.555 -3.913) 7.788 1.451 ( 8.959 -1.583 -0.755) 9.129 1.503 ( 4.519 -0.784 -1.834) 4.939 1.561 ( 8.906 -1.194 1.523) 9.114 1.607 ( 2.758 -0.690 0.521) 2.890 1.666 ( 2.958 0.079 2.249) 3.717 1.691 ( 0.826 0.064 1.265) 1.512 1.744 ( 2.034 0.007 0.377) 2.068 1.871 ( -1.352 -0.803 0.290) 1.599 1.891 ( 1.562 -0.172 -0.604) 1.683 1.941 ( -0.117 -1.474 -1.681) 2.239 2.018 ( 1.898 -1.135 1.527) 2.687 2.034 ( 1.020 -0.434 0.829) 1.385 2.110 ( -1.212 0.796 -2.777) 3.133 2.135 ( -2.092 -1.623 1.118) 2.874 2.205 ( -1.055 1.518 -1.105) 2.154 2.290 ( 1.479 -0.770 -1.069) 1.981 2.306 ( 4.744 -0.421 0.342) 4.775 2.358 ( 2.281 -0.167 0.737) 2.403 2.394 ( 0.343 0.539 1.161) 1.326 2.476 ( 0.481 0.168 0.793) 0.943 2.521 ( -2.041 1.348 0.584) 2.515 2.576 ( 2.383 2.687 -0.385) 3.612 2.679 ( 2.363 -1.118 -0.569) 2.675 2.727 ( 0.896 -2.217 0.846) 2.537 2.829 ( 0.132 1.362 -0.519) 1.464 3.262 ( 3.641 1.248 2.337) 4.503 3.393 ( 3.322 0.670 -0.167) 3.393 3.976 ( -7.902 0.357 1.867) 8.127 4.169 ( -10.033 -0.955 -1.319) 10.164 4.549 ( 19.450 -4.297 1.160) 19.953 4.947 ( -1.693 -0.779 -3.082) 3.602 5.159 ( 9.314 -6.802 2.564) 11.815 5.270 ( 3.713 -5.637 1.779) 6.981 5.380 ( 3.426 0.859 -0.487) 3.566 5.547 ( -0.832 1.261 0.093) 1.513 5.762 ( -0.122 -7.201 0.914) 7.259 5.993 ( -5.536 -2.458 -2.070) 6.401 6.100 ( -1.890 0.335 1.106) 2.215 6.152 ( -2.469 -1.350 1.079) 3.014 6.346 ( 4.378 0.179 -0.985) 4.491 6.478 ( 2.037 4.520 -0.848) 5.030 6.536 ( -2.358 5.334 0.813) 5.889 6.920 ( -10.210 1.147 -4.903) 11.384 7.088 ( -0.101 -0.860 0.348) 0.934 7.163 ( -1.946 -1.322 -0.831) 2.495 7.217 ( 0.980 -0.418 3.051) 3.231 7.273 ( -1.277 -0.999 2.961) 3.376 7.877 ( -0.324 -1.153 -1.985) 2.318 7.924 ( -1.979 0.311 -1.470) 2.485 8.101 ( 4.333 0.627 -0.439) 4.400 8.161 ( 3.272 -1.274 -2.129) 4.106 8.332 ( 2.607 -3.388 -0.095) 4.276 8.389 ( 3.096 -2.128 -2.118) 4.313 8.473 ( 0.369 -1.251 2.235) 2.588 8.533 ( 2.316 -0.334 -0.144) 2.344 8.559 ( 1.272 3.171 2.034) 3.976 8.649 ( -1.060 1.260 0.941) 1.896 8.808 ( 4.425 -1.114 -2.878) 5.395 8.965 ( -2.354 0.003 -0.637) 2.439 9.053 ( -2.473 -1.612 -1.582) 3.349 9.154 ( -2.756 -2.032 -3.970) 5.243 9.429 ( 0.416 1.574 0.249) 1.647 9.553 ( -1.799 2.007 0.883) 2.836 9.809 ( 0.910 -0.283 1.728) 1.973 9.883 ( -2.204 0.286 0.726) 2.338 ======================= Grid point 59 (24/64) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -0.000 2.791 -3.208) 4.252 0.966 ( 0.000 5.117 -2.335) 5.625 1.046 ( 0.000 3.735 1.766) 4.131 1.105 ( 0.000 5.298 3.277) 6.229 1.276 ( 0.000 -4.089 -1.677) 4.420 1.350 ( 0.000 -1.562 -0.726) 1.723 1.473 ( 0.000 -3.924 -3.097) 4.999 1.499 ( 0.000 -1.627 -2.046) 2.614 1.593 ( 0.000 -1.405 -0.957) 1.700 1.625 ( 0.000 -3.018 0.923) 3.156 1.688 ( -0.000 0.178 0.861) 0.879 1.701 ( 0.000 0.391 2.137) 2.173 1.795 ( 0.000 -0.708 -0.467) 0.848 1.798 ( -0.000 -1.762 1.175) 2.118 1.846 ( 0.000 0.630 -0.195) 0.660 1.860 ( -0.000 0.552 0.931) 1.082 1.977 ( -0.000 -1.705 -0.691) 1.839 1.985 ( 0.000 -1.900 -2.301) 2.984 2.080 ( 0.000 -0.033 -0.552) 0.553 2.096 ( -0.000 -0.753 -1.157) 1.381 2.122 ( -0.000 1.225 -2.000) 2.345 2.128 ( 0.000 2.995 1.852) 3.521 2.282 ( 0.000 0.659 0.524) 0.842 2.286 ( -0.000 0.123 0.005) 0.123 2.397 ( -0.000 -0.068 2.348) 2.349 2.403 ( 0.000 -0.936 1.290) 1.594 2.481 ( 0.000 -0.756 -0.656) 1.001 2.498 ( 0.000 -1.018 -0.039) 1.019 2.683 ( 0.000 -0.688 0.739) 1.009 2.684 ( -0.000 -0.376 0.544) 0.662 2.798 ( 0.000 2.994 0.095) 2.995 2.799 ( 0.000 2.987 0.109) 2.989 3.386 ( -0.000 0.296 1.223) 1.258 3.391 ( 0.000 0.618 1.429) 1.557 3.948 ( -0.000 -0.565 -0.197) 0.598 3.949 ( 0.000 -0.593 -0.193) 0.624 4.837 ( -0.000 -1.662 -0.022) 1.662 4.846 ( 0.000 -1.417 0.188) 1.429 5.301 ( 0.000 -3.740 -0.436) 3.765 5.330 ( 0.000 -3.162 0.335) 3.179 5.451 ( -0.000 -3.796 0.849) 3.890 5.466 ( 0.000 -3.465 1.454) 3.758 5.838 ( -0.000 -2.641 0.163) 2.646 5.845 ( 0.000 -2.011 0.200) 2.021 6.084 ( 0.000 -2.390 0.183) 2.397 6.123 ( 0.000 -1.724 1.501) 2.285 6.421 ( 0.000 -0.825 -0.602) 1.022 6.469 ( 0.000 2.083 2.037) 2.914 6.611 ( -0.000 3.587 -5.352) 6.442 6.717 ( 0.000 7.348 -1.065) 7.425 7.100 ( -0.000 -1.534 -0.437) 1.595 7.124 ( 0.000 -0.731 -0.523) 0.899 7.245 ( -0.000 -1.334 3.369) 3.623 7.246 ( 0.000 -1.001 2.695) 2.874 7.872 ( 0.000 -0.050 -2.273) 2.274 7.894 ( 0.000 -0.250 -1.580) 1.600 8.161 ( 0.000 -0.911 -1.228) 1.529 8.197 ( 0.000 -0.260 -0.511) 0.573 8.385 ( 0.000 -2.588 -0.758) 2.697 8.412 ( -0.000 -2.186 -0.783) 2.322 8.489 ( -0.000 0.868 2.055) 2.230 8.494 ( 0.000 1.180 1.224) 1.700 8.601 ( 0.000 1.598 -0.411) 1.650 8.639 ( 0.000 2.177 1.715) 2.771 8.895 ( -0.000 -2.643 -4.148) 4.918 8.922 ( 0.000 -1.458 -1.749) 2.277 9.019 ( 0.000 -2.200 -2.431) 3.279 9.116 ( 0.000 -1.204 -1.924) 2.270 9.436 ( 0.000 1.322 0.253) 1.346 9.530 ( 0.000 2.479 1.538) 2.917 9.838 ( -0.000 -0.089 1.018) 1.022 9.839 ( 0.000 0.035 1.208) 1.208 ======================= Grid point 63 (25/64) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 0.000 15.899 -7.116) 17.419 0.661 ( 0.000 10.870 2.919) 11.255 0.987 ( 0.000 -3.835 -1.187) 4.015 1.049 ( 0.000 -0.179 0.129) 0.221 1.061 ( 0.000 1.283 1.694) 2.125 1.124 ( 0.000 -2.976 -2.060) 3.620 1.187 ( 0.000 -2.104 -0.849) 2.269 1.200 ( 0.000 -1.878 -2.228) 2.914 1.398 ( 0.000 0.874 2.147) 2.318 1.409 ( 0.000 9.538 5.756) 11.140 1.488 ( 0.000 1.966 -4.172) 4.612 1.572 ( 0.000 0.536 -1.028) 1.159 1.625 ( 0.000 -3.103 2.142) 3.770 1.674 ( 0.000 3.332 -1.713) 3.747 1.713 ( 0.000 1.113 -0.664) 1.296 1.849 ( 0.000 0.435 0.181) 0.471 1.938 ( 0.000 3.247 3.462) 4.747 1.999 ( 0.000 -1.781 0.336) 1.813 2.043 ( 0.000 -2.970 1.848) 3.498 2.099 ( 0.000 -2.438 -2.167) 3.262 2.110 ( 0.000 -5.866 0.349) 5.876 2.148 ( 0.000 -1.212 -2.185) 2.498 2.195 ( 0.000 2.052 -0.161) 2.058 2.243 ( 0.000 -4.086 1.149) 4.244 2.354 ( 0.000 -0.004 0.043) 0.044 2.401 ( 0.000 0.722 -1.711) 1.857 2.470 ( 0.000 2.201 1.851) 2.876 2.585 ( 0.000 -2.047 -2.579) 3.293 2.587 ( 0.000 2.123 -0.531) 2.189 2.688 ( 0.000 -2.276 4.052) 4.648 2.694 ( 0.000 -0.048 -2.136) 2.136 2.787 ( 0.000 -3.365 1.980) 3.904 3.259 ( 0.000 1.766 0.585) 1.861 3.467 ( 0.000 1.499 -2.328) 2.769 3.545 ( 0.000 6.435 14.620) 15.973 4.207 ( 0.000 -0.670 1.911) 2.025 4.417 ( 0.000 -1.028 -1.034) 1.458 4.733 ( 0.000 -7.251 1.561) 7.417 5.041 ( 0.000 1.801 -4.929) 5.248 5.097 ( 0.000 1.300 7.973) 8.078 5.202 ( 0.000 -3.653 -5.250) 6.395 5.545 ( 0.000 -1.788 1.445) 2.298 5.675 ( 0.000 -6.082 -5.402) 8.135 6.052 ( 0.000 1.986 0.184) 1.994 6.205 ( 0.000 0.769 0.385) 0.859 6.213 ( 0.000 -4.386 0.842) 4.466 6.274 ( 0.000 0.190 -0.755) 0.778 6.500 ( 0.000 -3.248 3.943) 5.109 6.824 ( 0.000 5.408 -10.428) 11.747 7.058 ( 0.000 -3.871 -3.780) 5.410 7.099 ( 0.000 -0.654 0.412) 0.773 7.198 ( 0.000 -0.295 -1.301) 1.334 7.245 ( 0.000 -0.585 1.688) 1.786 7.332 ( 0.000 -0.597 -0.916) 1.094 7.582 ( 0.000 0.962 3.965) 4.080 8.008 ( 0.000 2.786 -1.948) 3.400 8.084 ( 0.000 1.284 0.641) 1.435 8.094 ( 0.000 -2.228 0.379) 2.260 8.182 ( 0.000 -3.756 -1.793) 4.162 8.198 ( 0.000 -1.166 -0.442) 1.247 8.356 ( 0.000 1.473 0.417) 1.531 8.405 ( 0.000 -0.352 -0.454) 0.575 8.515 ( 0.000 -1.554 7.069) 7.238 8.605 ( 0.000 1.426 1.454) 2.036 8.918 ( 0.000 4.027 -1.082) 4.170 9.041 ( 0.000 0.392 0.652) 0.761 9.114 ( 0.000 -0.187 -0.475) 0.510 9.155 ( 0.000 -4.832 -4.912) 6.890 9.466 ( 0.000 1.809 -1.747) 2.515 9.610 ( 0.000 -1.401 -2.022) 2.460 9.786 ( 0.000 -0.818 2.987) 3.097 9.960 ( 0.000 0.722 -0.951) 1.194 ======================= Grid point 64 (26/64) ======================= q-point: ( 0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( 5.543 12.619 -6.239) 15.129 0.882 ( 11.336 8.354 4.746) 14.860 1.056 ( 3.563 -3.964 -2.230) 5.777 1.098 ( 1.798 -2.317 -2.458) 3.827 1.132 ( 7.907 1.408 -1.433) 8.158 1.189 ( 5.094 -3.476 0.108) 6.169 1.228 ( 7.653 -3.091 1.162) 8.335 1.356 ( 7.706 -0.096 -1.411) 7.834 1.424 ( 2.779 9.322 4.597) 10.759 1.469 ( 0.961 3.066 -2.908) 4.334 1.554 ( 7.002 -1.035 0.880) 7.133 1.601 ( 1.000 -0.974 0.419) 1.457 1.656 ( 2.450 1.025 1.575) 3.088 1.690 ( 0.036 0.431 -0.469) 0.638 1.784 ( 6.746 -0.704 -1.587) 6.966 1.831 ( 1.944 0.631 0.047) 2.045 1.956 ( -0.301 0.610 -0.265) 0.730 1.969 ( 0.856 1.360 3.545) 3.892 2.033 ( -0.267 -0.958 0.563) 1.143 2.080 ( -0.647 -3.234 -0.290) 3.311 2.121 ( 0.238 -3.096 -0.591) 3.161 2.143 ( -0.249 1.123 -0.224) 1.172 2.215 ( 2.339 -1.592 -0.178) 2.834 2.250 ( 0.297 -3.285 2.012) 3.864 2.349 ( 0.048 0.716 -0.918) 1.165 2.409 ( 0.519 0.811 -1.991) 2.212 2.492 ( 2.079 2.138 1.344) 3.272 2.570 ( -1.373 -0.591 -1.825) 2.359 2.585 ( -0.361 -0.532 -1.256) 1.411 2.658 ( -1.477 0.503 0.350) 1.599 2.684 ( -0.675 -1.089 2.167) 2.517 2.790 ( 0.382 -3.010 1.134) 3.240 3.259 ( 0.273 1.614 0.669) 1.768 3.419 ( -1.731 2.260 -0.728) 2.938 3.899 ( 25.433 0.185 8.810) 26.916 4.149 ( -5.169 -0.171 1.949) 5.527 4.346 ( -6.400 -1.271 -0.962) 6.596 4.821 ( 7.225 -5.852 0.857) 9.337 4.975 ( -1.237 -0.016 2.446) 2.742 5.151 ( -0.795 -2.050 -3.140) 3.834 5.277 ( 7.552 -0.052 -1.280) 7.660 5.538 ( -0.187 -1.553 3.082) 3.456 5.658 ( -1.669 -5.640 -4.488) 7.398 6.026 ( -2.526 0.589 -0.940) 2.759 6.187 ( -1.850 1.194 0.720) 2.317 6.204 ( -1.123 -2.284 1.058) 2.756 6.249 ( -1.248 -2.153 0.787) 2.610 6.497 ( -0.314 -1.492 2.482) 2.913 6.771 ( -3.532 7.267 -7.830) 11.251 7.020 ( -2.911 -3.043 -3.849) 5.705 7.093 ( -0.873 -1.024 -0.183) 1.359 7.171 ( -1.975 -0.065 -1.122) 2.272 7.227 ( -0.878 -0.077 1.719) 1.932 7.297 ( -2.271 -0.670 1.929) 3.054 7.730 ( 9.336 -1.919 0.120) 9.531 8.002 ( -3.046 1.936 -1.242) 3.817 8.057 ( 1.725 1.783 -0.588) 2.549 8.102 ( -1.421 -1.750 0.168) 2.261 8.185 ( 3.332 -3.871 -1.164) 5.238 8.235 ( 3.086 -2.242 -1.889) 4.256 8.418 ( 3.238 0.512 0.687) 3.350 8.466 ( 3.952 -0.147 0.508) 3.987 8.545 ( 3.442 -0.560 5.448) 6.468 8.620 ( 1.559 1.648 1.391) 2.661 8.883 ( -3.076 3.961 -1.166) 5.148 9.022 ( -1.798 0.332 -0.049) 1.829 9.083 ( -2.779 -1.212 -1.216) 3.267 9.134 ( -1.727 -3.900 -2.708) 5.052 9.469 ( 0.290 1.991 -1.600) 2.571 9.597 ( -1.081 -0.893 -1.513) 2.063 9.787 ( 0.208 -0.670 2.673) 2.763 9.940 ( -1.727 0.738 -0.658) 1.990 ======================= Grid point 65 (27/64) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 10.229 6.948 -5.301) 13.454 1.042 ( 3.120 4.155 -0.438) 5.214 1.108 ( 3.662 -1.456 -1.883) 4.367 1.165 ( 3.050 -2.675 -0.510) 4.089 1.236 ( -0.224 2.508 0.603) 2.589 1.314 ( 3.310 -0.790 -1.718) 3.812 1.394 ( 4.930 -0.792 -0.574) 5.026 1.442 ( 2.308 -1.486 -0.628) 2.816 1.486 ( 2.191 1.421 -1.135) 2.847 1.559 ( 3.285 0.669 1.614) 3.720 1.605 ( 4.322 1.699 1.131) 4.780 1.653 ( 4.708 -0.263 2.409) 5.295 1.708 ( 3.792 0.934 1.370) 4.138 1.739 ( 2.213 -0.995 0.631) 2.507 1.814 ( 0.148 -4.714 -0.373) 4.731 1.892 ( -1.403 0.565 1.214) 1.940 1.927 ( -0.753 0.394 -1.506) 1.729 1.990 ( -1.230 -2.083 0.715) 2.522 2.027 ( 0.927 0.146 -0.217) 0.963 2.104 ( 0.265 -0.156 1.221) 1.260 2.132 ( -1.095 0.244 -0.039) 1.122 2.217 ( 1.384 -1.873 -0.065) 2.330 2.269 ( 2.840 -0.791 -0.395) 2.975 2.297 ( 6.117 -0.998 1.347) 6.342 2.343 ( -0.948 1.020 -0.747) 1.580 2.418 ( -0.518 1.412 -1.038) 1.827 2.499 ( -2.079 1.291 -0.031) 2.448 2.515 ( -2.440 -1.660 -0.838) 3.068 2.642 ( 2.320 0.501 0.238) 2.386 2.661 ( 3.362 1.216 0.287) 3.587 2.702 ( 4.537 0.696 1.870) 4.957 2.834 ( 4.198 -0.886 -0.241) 4.297 3.291 ( 3.279 1.287 0.835) 3.620 3.408 ( 1.135 0.666 -0.719) 1.500 3.989 ( -7.844 0.830 1.745) 8.078 4.145 ( -10.587 -1.238 -0.769) 10.687 4.463 ( 21.969 -3.178 3.626) 22.492 4.933 ( -0.859 -0.618 -2.506) 2.720 5.049 ( 9.347 -2.991 3.923) 10.569 5.151 ( 3.179 -5.539 1.198) 6.498 5.374 ( -0.450 -1.185 -2.009) 2.376 5.551 ( -3.638 -1.127 -1.275) 4.016 5.630 ( 4.333 -3.917 2.364) 6.301 5.938 ( -5.598 -2.004 -2.523) 6.459 6.128 ( -3.065 1.638 1.600) 3.826 6.149 ( -2.698 0.706 2.173) 3.535 6.286 ( 4.120 -4.410 0.940) 6.107 6.474 ( -2.135 -0.732 0.936) 2.444 6.727 ( -0.066 7.705 -5.549) 9.495 6.933 ( -5.236 -0.391 -5.043) 7.280 7.069 ( -0.688 -0.770 -0.258) 1.065 7.129 ( -2.163 -1.562 -1.200) 2.925 7.217 ( 0.164 0.328 3.275) 3.295 7.257 ( -1.366 -0.308 3.577) 3.842 7.849 ( 1.664 -1.328 -2.114) 3.000 7.927 ( -3.306 0.105 -1.652) 3.697 8.123 ( 2.566 1.228 -0.483) 2.886 8.133 ( 4.663 -0.988 -0.487) 4.791 8.254 ( 3.325 -3.765 -0.170) 5.025 8.325 ( 3.567 -2.975 -2.540) 5.294 8.453 ( 1.439 -0.513 1.809) 2.368 8.542 ( 1.875 0.723 -0.309) 2.033 8.624 ( 2.937 2.611 2.448) 4.630 8.677 ( 2.496 1.028 1.515) 3.095 8.817 ( -1.493 1.892 -1.386) 2.780 8.957 ( -4.231 -1.248 -2.338) 4.993 9.022 ( -2.223 -0.915 0.060) 2.405 9.091 ( -2.000 -3.070 0.116) 3.665 9.479 ( 0.557 2.407 -1.614) 2.951 9.570 ( -1.215 -0.222 -0.636) 1.389 9.801 ( 1.177 -0.386 1.819) 2.201 9.892 ( -2.558 0.496 -0.012) 2.606 ======================= Grid point 66 (28/64) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 2.982 -5.567) 6.315 1.028 ( 0.000 1.218 -5.257) 5.397 1.165 ( 0.000 2.869 -0.183) 2.875 1.208 ( 0.000 2.362 1.326) 2.709 1.228 ( 0.000 2.678 -0.315) 2.696 1.322 ( 0.000 0.380 0.242) 0.451 1.399 ( 0.000 -2.365 -1.689) 2.906 1.459 ( 0.000 -2.641 -0.658) 2.722 1.561 ( 0.000 -1.374 0.270) 1.400 1.564 ( -0.000 -1.536 2.013) 2.532 1.683 ( -0.000 -0.224 0.492) 0.541 1.705 ( 0.000 -0.770 2.154) 2.287 1.773 ( 0.000 0.289 -0.522) 0.597 1.785 ( -0.000 -0.645 0.056) 0.648 1.851 ( 0.000 -0.332 1.110) 1.159 1.856 ( -0.000 -0.954 0.446) 1.053 1.937 ( -0.000 -2.519 0.474) 2.563 1.942 ( 0.000 -2.125 -0.141) 2.129 2.057 ( 0.000 -0.575 -0.078) 0.580 2.061 ( -0.000 -1.169 0.297) 1.206 2.162 ( 0.000 1.337 -0.797) 1.556 2.194 ( 0.000 1.763 1.039) 2.046 2.290 ( 0.000 -0.044 -0.483) 0.485 2.297 ( -0.000 1.105 -0.990) 1.483 2.388 ( -1.664 0.079 0.618) 1.777 2.388 ( 1.664 0.110 0.598) 1.772 2.479 ( 0.000 -0.501 -0.440) 0.667 2.487 ( 0.000 -0.509 0.042) 0.511 2.660 ( -0.000 -0.853 0.839) 1.196 2.666 ( 0.000 -0.847 0.864) 1.210 2.865 ( -0.000 2.726 -0.109) 2.728 2.865 ( 0.000 2.783 -0.105) 2.785 3.395 ( -0.000 0.568 0.348) 0.666 3.404 ( 0.000 0.509 0.641) 0.818 3.934 ( -0.000 -0.680 0.124) 0.692 3.935 ( 0.000 -0.622 0.154) 0.641 4.800 ( -0.000 -1.550 0.134) 1.555 4.809 ( 0.000 -1.804 0.350) 1.838 5.233 ( 0.000 -2.292 0.346) 2.318 5.257 ( 0.000 -3.223 0.947) 3.359 5.359 ( -0.000 -4.018 1.419) 4.261 5.373 ( 0.000 -4.522 1.889) 4.900 5.790 ( -0.000 -1.762 -1.262) 2.168 5.797 ( 0.000 -2.163 -1.298) 2.522 6.089 ( 0.000 2.187 1.770) 2.813 6.119 ( 0.000 0.902 2.555) 2.709 6.371 ( 0.000 -2.837 -0.463) 2.875 6.419 ( 0.000 -4.447 1.962) 4.861 6.748 ( 0.000 6.816 -6.815) 9.639 6.846 ( 0.000 3.650 -3.325) 4.938 7.070 ( -0.000 -1.085 -0.596) 1.238 7.094 ( 0.000 -1.828 -0.683) 1.951 7.230 ( -0.000 0.020 3.740) 3.740 7.234 ( 0.000 -0.047 3.460) 3.460 7.872 ( -0.000 -0.239 -2.228) 2.241 7.875 ( 0.000 -1.140 -2.054) 2.349 8.154 ( 0.000 0.218 -0.476) 0.523 8.185 ( 0.000 -0.694 0.629) 0.937 8.323 ( 0.000 -2.687 -2.053) 3.382 8.350 ( -0.000 -3.195 -1.209) 3.416 8.506 ( -0.000 0.840 0.519) 0.987 8.519 ( 0.000 0.811 0.474) 0.939 8.662 ( 0.000 3.484 0.424) 3.510 8.692 ( -0.000 2.586 2.350) 3.494 8.843 ( -0.000 -1.964 -3.343) 3.877 8.878 ( 0.000 -2.558 -1.081) 2.777 8.997 ( 0.000 -0.054 0.047) 0.071 9.065 ( 0.000 -2.842 1.512) 3.219 9.487 ( 0.000 2.739 -1.881) 3.322 9.554 ( 0.000 -0.087 -0.065) 0.108 9.837 ( -0.000 0.042 0.749) 0.751 9.840 ( 0.000 0.027 0.924) 0.924 ======================= Grid point 70 (29/64) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.000 0.000 0.917) 0.917 0.869 ( 0.000 0.000 0.691) 0.691 0.870 ( 0.000 0.000 -6.138) 6.138 0.923 ( 0.000 -0.000 -3.910) 3.910 1.053 ( 0.000 0.000 -0.506) 0.506 1.090 ( 0.000 0.000 -3.493) 3.493 1.179 ( 0.000 0.000 0.304) 0.304 1.182 ( 0.000 0.000 -2.467) 2.467 1.410 ( 0.000 0.000 2.251) 2.251 1.524 ( 0.000 0.000 -1.546) 1.546 1.528 ( 0.000 0.000 0.184) 0.184 1.572 ( 0.000 0.000 -0.595) 0.595 1.666 ( 0.000 -0.000 1.558) 1.558 1.705 ( 0.000 0.000 -0.706) 0.706 1.748 ( 0.000 0.000 -1.230) 1.230 1.861 ( 0.000 -0.000 -0.750) 0.750 1.909 ( 0.000 0.000 5.879) 5.879 1.969 ( 0.000 0.000 0.654) 0.654 2.005 ( 0.000 0.000 3.580) 3.580 2.042 ( 0.000 0.000 2.334) 2.334 2.055 ( 0.000 0.000 -3.215) 3.215 2.127 ( 0.000 0.000 -1.887) 1.887 2.192 ( 0.000 0.000 1.449) 1.449 2.213 ( 0.000 0.000 1.327) 1.327 2.407 ( 0.000 0.000 -2.221) 2.221 2.413 ( 0.000 0.000 0.225) 0.225 2.491 ( 0.000 0.000 1.440) 1.440 2.509 ( 0.000 -0.000 -3.970) 3.970 2.634 ( 0.000 -0.000 0.747) 0.747 2.676 ( 0.000 0.000 -2.994) 2.994 2.710 ( 0.000 -0.000 3.625) 3.625 2.719 ( 0.000 0.000 2.921) 2.921 3.280 ( 0.000 0.000 0.207) 0.207 3.483 ( 0.000 0.000 -2.463) 2.463 3.625 ( 0.000 0.000 14.360) 14.360 4.200 ( 0.000 0.000 2.256) 2.256 4.404 ( 0.000 0.000 -0.741) 0.741 4.643 ( 0.000 0.000 2.163) 2.163 5.066 ( 0.000 0.000 -2.327) 2.327 5.114 ( 0.000 0.000 6.835) 6.835 5.155 ( 0.000 0.000 -8.186) 8.186 5.535 ( 0.000 0.000 3.400) 3.400 5.594 ( 0.000 0.000 -6.207) 6.207 6.092 ( 0.000 0.000 -2.065) 2.065 6.151 ( 0.000 -0.000 3.077) 3.077 6.214 ( 0.000 0.000 0.369) 0.369 6.277 ( 0.000 0.000 -0.675) 0.675 6.461 ( 0.000 0.000 4.480) 4.480 6.888 ( 0.000 0.000 -8.830) 8.830 7.007 ( 0.000 0.000 -4.914) 4.914 7.092 ( 0.000 0.000 0.449) 0.449 7.194 ( 0.000 0.000 -1.397) 1.397 7.240 ( 0.000 0.000 2.195) 2.195 7.322 ( 0.000 0.000 -1.565) 1.565 7.593 ( 0.000 0.000 4.224) 4.224 8.054 ( 0.000 0.000 -1.315) 1.315 8.068 ( 0.000 0.000 0.302) 0.302 8.100 ( 0.000 0.000 0.619) 0.619 8.126 ( 0.000 0.000 -2.422) 2.422 8.185 ( 0.000 0.000 -0.935) 0.935 8.382 ( 0.000 0.000 0.004) 0.004 8.392 ( 0.000 0.000 -0.185) 0.185 8.498 ( 0.000 0.000 6.796) 6.796 8.623 ( 0.000 0.000 1.185) 1.185 8.979 ( 0.000 0.000 0.029) 0.029 9.045 ( 0.000 0.000 0.574) 0.574 9.086 ( 0.000 0.000 -5.274) 5.274 9.112 ( 0.000 0.000 -0.435) 0.435 9.487 ( 0.000 0.000 -0.927) 0.927 9.590 ( 0.000 0.000 -2.304) 2.304 9.776 ( 0.000 0.000 3.178) 3.178 9.969 ( 0.000 0.000 -1.398) 1.398 ======================= Grid point 72 (30/64) ======================= q-point: ( 0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 1.962 0.000 -6.214) 6.517 0.901 ( 2.925 -0.000 -5.002) 5.794 1.020 ( 8.675 0.000 1.878) 8.876 1.064 ( 3.575 -0.000 -0.941) 3.697 1.101 ( 9.690 0.000 -0.118) 9.691 1.179 ( 8.618 0.000 -0.091) 8.619 1.182 ( 2.567 -0.000 -0.431) 2.603 1.354 ( 9.067 0.000 -2.333) 9.362 1.492 ( 2.471 0.000 2.200) 3.308 1.503 ( 0.148 0.000 0.826) 0.840 1.575 ( 7.392 0.000 -1.129) 7.478 1.643 ( 1.925 -0.000 2.170) 2.901 1.698 ( -0.216 0.000 -0.579) 0.618 1.703 ( -1.807 0.000 -1.814) 2.561 1.748 ( 0.077 0.000 1.261) 1.264 1.877 ( 2.176 -0.000 -1.679) 2.749 1.884 ( 4.372 0.000 0.500) 4.400 2.007 ( -1.913 -0.000 0.380) 1.951 2.009 ( 1.874 0.000 1.969) 2.718 2.061 ( 0.284 -0.000 -0.104) 0.303 2.063 ( 6.411 0.000 3.770) 7.437 2.142 ( 1.029 0.000 -0.338) 1.083 2.180 ( -1.494 0.000 0.943) 1.767 2.217 ( 0.765 0.000 2.485) 2.600 2.406 ( 0.426 0.000 -1.984) 2.029 2.428 ( 0.667 0.000 -0.608) 0.903 2.461 ( -0.985 -0.000 -3.300) 3.444 2.548 ( 3.053 0.000 0.241) 3.063 2.629 ( -3.738 -0.000 -1.755) 4.129 2.631 ( -0.181 0.000 0.884) 0.902 2.718 ( 1.391 -0.000 2.728) 3.062 2.724 ( -0.096 0.000 1.726) 1.728 3.278 ( 0.124 0.000 0.292) 0.317 3.443 ( -2.149 0.000 -1.547) 2.648 3.911 ( 22.427 -0.000 10.182) 24.630 4.148 ( -4.768 0.000 2.126) 5.220 4.330 ( -6.785 0.000 -0.717) 6.823 4.749 ( 8.826 0.000 1.600) 8.970 4.981 ( -1.700 0.000 4.054) 4.396 5.122 ( -3.011 0.000 -6.483) 7.148 5.278 ( 8.408 0.000 -1.496) 8.540 5.526 ( -0.094 0.000 4.999) 5.000 5.588 ( -0.939 0.000 -5.319) 5.401 6.042 ( -4.372 0.000 -2.233) 4.909 6.161 ( 1.169 0.000 2.838) 3.069 6.204 ( -0.970 0.000 0.634) 1.159 6.229 ( -3.789 0.000 1.509) 4.078 6.482 ( 1.111 0.000 2.281) 2.537 6.855 ( -2.507 0.000 -8.157) 8.533 6.974 ( -2.565 0.000 -4.839) 5.476 7.081 ( -0.957 0.000 0.139) 0.967 7.171 ( -2.175 0.000 -2.198) 3.092 7.227 ( -0.711 0.000 2.970) 3.054 7.287 ( -1.982 0.000 1.519) 2.497 7.712 ( 8.331 -0.000 1.075) 8.400 8.034 ( -4.953 0.000 -1.458) 5.164 8.065 ( -1.269 0.000 0.412) 1.334 8.110 ( 3.515 0.000 0.166) 3.519 8.114 ( 2.523 -0.000 -1.652) 3.016 8.212 ( 2.804 0.000 -1.996) 3.442 8.422 ( 1.669 0.000 1.103) 2.000 8.466 ( 4.995 0.000 -0.219) 5.000 8.539 ( 4.444 0.000 5.182) 6.826 8.640 ( 1.606 0.000 1.254) 2.038 8.943 ( -3.255 -0.000 -0.326) 3.272 9.017 ( -2.912 0.000 -2.094) 3.586 9.058 ( -1.978 0.000 -1.841) 2.702 9.094 ( -1.610 0.000 0.027) 1.610 9.493 ( 0.504 0.000 -0.895) 1.027 9.583 ( -0.702 0.000 -2.106) 2.220 9.779 ( 0.351 0.000 2.787) 2.809 9.949 ( -1.776 0.000 -1.115) 2.097 ======================= Grid point 74 (31/64) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 5.307 0.000 -6.376) 8.296 0.994 ( 4.327 -0.000 -6.952) 8.188 1.108 ( 3.153 0.000 -0.365) 3.174 1.150 ( 3.894 -0.000 1.157) 4.062 1.300 ( 5.367 0.000 -0.139) 5.369 1.306 ( 4.678 -0.000 -1.707) 4.980 1.343 ( 4.760 0.000 0.955) 4.854 1.435 ( -1.128 0.000 -1.866) 2.180 1.517 ( 0.965 -0.000 1.624) 1.889 1.551 ( 3.026 0.000 2.591) 3.984 1.642 ( -0.677 0.000 1.185) 1.365 1.688 ( 3.641 -0.000 -0.046) 3.641 1.718 ( 2.973 0.000 -0.589) 3.031 1.728 ( 2.014 0.000 0.880) 2.198 1.735 ( 3.851 0.000 2.283) 4.477 1.892 ( -0.766 0.000 0.090) 0.771 1.920 ( -1.588 0.000 2.803) 3.221 1.958 ( -4.042 0.000 -1.533) 4.323 2.057 ( 2.645 -0.000 -0.840) 2.775 2.096 ( -1.457 0.000 0.630) 1.588 2.138 ( -0.589 0.000 0.105) 0.598 2.170 ( 3.396 -0.000 0.354) 3.414 2.251 ( 2.419 0.000 2.619) 3.565 2.286 ( 8.025 0.000 1.308) 8.131 2.385 ( -2.306 0.000 -0.946) 2.492 2.448 ( -1.012 0.000 -3.277) 3.430 2.456 ( 1.385 -0.000 -0.589) 1.505 2.523 ( -5.131 0.000 -0.724) 5.182 2.635 ( 0.609 0.000 1.111) 1.267 2.668 ( 2.951 0.000 0.416) 2.980 2.746 ( 6.866 0.000 1.054) 6.947 2.809 ( 7.016 0.000 0.472) 7.032 3.305 ( 3.074 0.000 0.417) 3.102 3.416 ( 0.167 0.000 -1.139) 1.151 4.001 ( -7.719 0.000 1.591) 7.881 4.129 ( -11.206 0.000 -0.503) 11.218 4.430 ( 22.202 0.000 4.567) 22.667 4.923 ( 1.720 0.000 -1.806) 2.494 5.037 ( 7.487 -0.000 4.562) 8.767 5.071 ( 2.676 0.000 -0.131) 2.679 5.357 ( -2.010 0.000 -2.225) 2.998 5.523 ( -6.141 0.000 -2.317) 6.563 5.603 ( 7.557 0.000 3.262) 8.231 5.918 ( -6.663 0.000 -2.594) 7.150 6.152 ( -2.651 0.000 2.898) 3.928 6.161 ( -1.807 0.000 2.253) 2.888 6.227 ( 4.124 0.000 1.315) 4.328 6.464 ( -3.502 0.000 0.458) 3.532 6.819 ( -0.091 0.000 -6.651) 6.652 6.914 ( -2.972 0.000 -5.357) 6.126 7.060 ( -0.653 0.000 -0.294) 0.717 7.112 ( -2.866 0.000 -1.892) 3.434 7.222 ( 0.289 0.000 3.710) 3.722 7.255 ( -1.090 0.000 3.422) 3.591 7.833 ( 2.163 0.000 -1.736) 2.774 7.928 ( -4.189 0.000 -1.529) 4.459 8.115 ( 4.889 0.000 0.079) 4.889 8.154 ( 1.150 0.000 -0.671) 1.331 8.201 ( 4.928 0.000 0.030) 4.928 8.291 ( 3.169 0.000 -2.587) 4.091 8.448 ( 1.807 0.000 1.482) 2.337 8.550 ( 2.024 0.000 -0.738) 2.154 8.653 ( 4.906 0.000 2.767) 5.632 8.687 ( 2.474 -0.000 1.389) 2.837 8.855 ( -4.078 -0.000 -0.616) 4.124 8.925 ( -5.070 0.000 -3.490) 6.155 9.022 ( -1.247 0.000 1.381) 1.861 9.051 ( -2.175 0.000 0.889) 2.350 9.509 ( 1.007 -0.000 -0.999) 1.418 9.562 ( -1.183 0.000 -1.699) 2.070 9.797 ( 1.386 0.000 1.804) 2.275 9.898 ( -2.777 0.000 -0.383) 2.803 ======================= Grid point 76 (32/64) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -1.336 -1.748 -6.749) 7.099 1.014 ( 1.336 1.748 -6.749) 7.099 1.191 ( -0.813 -1.744 -0.074) 1.926 1.191 ( 0.813 1.744 -0.074) 1.926 1.330 ( -0.002 -3.462 -0.400) 3.485 1.330 ( 0.002 3.462 -0.400) 3.485 1.390 ( -0.603 -2.735 -1.680) 3.266 1.390 ( 0.603 2.735 -1.680) 3.266 1.553 ( -1.643 -0.183 4.255) 4.565 1.553 ( 1.643 0.183 4.255) 4.565 1.692 ( -2.680 -0.103 -0.879) 2.823 1.692 ( 2.680 0.103 -0.879) 2.823 1.782 ( -0.090 -0.643 0.370) 0.748 1.782 ( 0.090 0.643 0.370) 0.748 1.831 ( -3.203 -0.038 1.704) 3.628 1.831 ( 3.203 0.038 1.704) 3.628 1.911 ( -1.347 -0.323 1.121) 1.782 1.911 ( 1.347 0.323 1.121) 1.782 2.053 ( -0.597 -0.020 0.073) 0.602 2.053 ( 0.597 0.020 0.073) 0.602 2.189 ( -2.551 -0.931 -0.004) 2.716 2.189 ( 2.551 0.931 -0.004) 2.716 2.301 ( -2.371 -0.451 -0.621) 2.492 2.301 ( 2.371 0.451 -0.621) 2.492 2.400 ( -2.131 -0.424 -0.036) 2.174 2.400 ( 2.131 0.424 -0.036) 2.174 2.468 ( -0.081 -0.605 -0.410) 0.735 2.468 ( 0.081 0.605 -0.410) 0.735 2.656 ( -1.212 -0.076 1.091) 1.632 2.656 ( 1.212 0.076 1.091) 1.632 2.896 ( -1.680 -0.001 -0.190) 1.691 2.896 ( 1.680 0.001 -0.190) 1.691 3.406 ( -3.760 -0.067 0.020) 3.761 3.406 ( 3.760 0.067 0.020) 3.761 3.927 ( -4.236 -0.001 0.336) 4.249 3.927 ( 4.236 0.001 0.336) 4.249 4.785 ( -11.235 -0.011 0.302) 11.240 4.785 ( 11.235 0.011 0.302) 11.240 5.214 ( -3.051 -0.203 0.756) 3.150 5.214 ( 3.051 0.203 0.756) 3.150 5.317 ( -9.049 -0.028 1.862) 9.238 5.317 ( 9.049 0.028 1.862) 9.238 5.771 ( -7.247 -0.006 -1.589) 7.419 5.771 ( 7.247 0.006 -1.589) 7.419 6.130 ( -0.190 -0.679 2.658) 2.750 6.130 ( 0.190 0.679 2.658) 2.750 6.346 ( -5.887 -0.527 0.787) 5.963 6.346 ( 5.887 0.527 0.787) 5.963 6.851 ( -1.120 -2.516 -5.965) 6.570 6.851 ( 1.120 2.516 -5.965) 6.570 7.065 ( -0.846 -0.507 -0.847) 1.300 7.065 ( 0.846 0.507 -0.847) 1.300 7.235 ( -0.768 -0.053 3.790) 3.867 7.235 ( 0.768 0.053 3.790) 3.867 7.864 ( -1.792 -0.026 -1.798) 2.538 7.864 ( 1.792 0.026 -1.798) 2.538 8.167 ( -0.014 -0.928 0.221) 0.954 8.167 ( 0.014 0.928 0.221) 0.954 8.302 ( -2.203 -0.527 -1.754) 2.865 8.302 ( 2.203 0.527 -1.754) 2.865 8.521 ( -4.072 -0.112 -0.266) 4.082 8.521 ( 4.072 0.112 -0.266) 4.082 8.717 ( -0.178 -0.964 1.637) 1.909 8.717 ( 0.178 0.964 1.637) 1.909 8.831 ( -1.861 -0.881 -1.625) 2.623 8.831 ( 1.861 0.881 -1.625) 2.623 9.015 ( -0.178 -1.737 1.532) 2.323 9.015 ( 0.178 1.737 1.532) 2.323 9.534 ( -0.472 -1.577 -1.296) 2.095 9.534 ( 0.472 1.577 -1.296) 2.095 9.839 ( -2.515 -0.012 0.643) 2.596 9.839 ( 2.515 0.012 0.643) 2.596 ======================= Grid point 98 (33/64) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.000 0.000 12.174) 12.174 0.650 ( 0.000 0.000 13.423) 13.423 0.823 ( 0.000 0.000 16.766) 16.766 0.899 ( 0.000 0.000 -6.672) 6.672 1.084 ( 0.000 0.000 -4.311) 4.311 1.135 ( 0.000 0.000 1.959) 1.959 1.229 ( 0.000 0.000 -1.615) 1.615 1.230 ( 0.000 0.000 -2.813) 2.813 1.399 ( 0.000 0.000 -1.517) 1.517 1.429 ( 0.000 0.000 1.564) 1.564 1.483 ( 0.000 0.000 -0.728) 0.728 1.484 ( 0.000 0.000 -3.297) 3.297 1.537 ( 0.000 0.000 3.235) 3.235 1.736 ( 0.000 0.000 -4.409) 4.409 1.736 ( 0.000 0.000 -1.570) 1.570 1.819 ( 0.000 0.000 -3.375) 3.375 1.947 ( 0.000 0.000 1.619) 1.619 1.974 ( 0.000 0.000 5.183) 5.183 2.051 ( 0.000 0.000 -0.325) 0.325 2.097 ( 0.000 0.000 -2.174) 2.174 2.110 ( 0.000 0.000 3.394) 3.394 2.201 ( 0.000 0.000 0.711) 0.711 2.246 ( 0.000 0.000 -0.747) 0.747 2.302 ( 0.000 0.000 -2.433) 2.433 2.411 ( 0.000 0.000 0.876) 0.876 2.423 ( 0.000 0.000 1.894) 1.894 2.453 ( 0.000 0.000 1.540) 1.540 2.534 ( 0.000 0.000 -1.307) 1.307 2.539 ( 0.000 0.000 -2.983) 2.983 2.592 ( 0.000 0.000 -3.159) 3.159 2.830 ( 0.000 0.000 0.135) 0.135 2.841 ( 0.000 0.000 -0.228) 0.228 3.325 ( 0.000 0.000 1.527) 1.527 3.333 ( 0.000 0.000 1.170) 1.170 3.757 ( 0.000 0.000 23.829) 23.829 4.272 ( 0.000 0.000 3.129) 3.129 4.403 ( 0.000 0.000 -2.895) 2.895 4.667 ( 0.000 0.000 -18.555) 18.555 5.059 ( 0.000 0.000 4.412) 4.412 5.243 ( 0.000 0.000 -4.307) 4.307 5.364 ( 0.000 0.000 8.066) 8.066 5.469 ( 0.000 0.000 1.543) 1.543 5.933 ( 0.000 0.000 -1.988) 1.988 6.091 ( 0.000 0.000 -7.217) 7.217 6.196 ( 0.000 0.000 0.891) 0.891 6.222 ( 0.000 0.000 2.122) 2.122 6.245 ( 0.000 0.000 -1.406) 1.406 6.282 ( 0.000 0.000 -1.092) 1.092 6.743 ( 0.000 0.000 5.056) 5.056 7.038 ( 0.000 0.000 -8.731) 8.731 7.135 ( 0.000 0.000 0.712) 0.712 7.180 ( 0.000 0.000 -1.394) 1.394 7.315 ( 0.000 0.000 1.866) 1.866 7.349 ( 0.000 0.000 0.228) 0.228 7.643 ( 0.000 0.000 5.577) 5.577 7.869 ( 0.000 0.000 -4.735) 4.735 8.087 ( 0.000 0.000 3.337) 3.337 8.189 ( 0.000 0.000 1.237) 1.237 8.216 ( 0.000 0.000 -2.854) 2.854 8.251 ( 0.000 0.000 -1.549) 1.549 8.348 ( 0.000 0.000 0.515) 0.515 8.377 ( 0.000 0.000 -0.602) 0.602 8.609 ( 0.000 0.000 3.263) 3.263 8.722 ( 0.000 0.000 -2.259) 2.259 8.786 ( 0.000 0.000 4.713) 4.713 9.050 ( 0.000 0.000 1.421) 1.421 9.065 ( 0.000 0.000 -8.709) 8.709 9.104 ( 0.000 0.000 -1.123) 1.123 9.469 ( 0.000 0.000 2.382) 2.382 9.565 ( 0.000 0.000 -1.579) 1.579 9.853 ( 0.000 0.000 3.159) 3.159 9.949 ( 0.000 0.000 -1.533) 1.533 ======================= Grid point 99 (34/64) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 2.792 0.000 9.516) 9.917 0.732 ( 5.240 0.000 9.712) 11.035 0.932 ( 17.702 0.000 8.044) 19.444 1.041 ( 0.078 0.000 -2.027) 2.028 1.067 ( 10.581 0.000 -3.692) 11.206 1.212 ( 1.709 0.000 -2.486) 3.017 1.353 ( 11.446 0.000 1.529) 11.548 1.376 ( 0.415 0.000 -0.221) 0.471 1.380 ( 8.825 0.000 -0.681) 8.852 1.456 ( -0.874 0.000 -2.960) 3.086 1.498 ( -1.308 0.000 1.130) 1.728 1.610 ( 5.005 0.000 -2.261) 5.492 1.664 ( 9.194 0.000 0.912) 9.239 1.732 ( 2.195 0.000 -2.571) 3.380 1.760 ( 8.637 0.000 -0.288) 8.642 1.832 ( 1.459 0.000 -0.655) 1.599 1.948 ( 1.499 0.000 -0.786) 1.692 1.975 ( 0.205 0.000 2.136) 2.146 2.011 ( -3.006 0.000 1.337) 3.290 2.074 ( -1.958 0.000 -2.267) 2.995 2.166 ( 4.168 0.000 3.320) 5.329 2.197 ( -0.216 0.000 0.048) 0.221 2.224 ( -1.095 0.000 0.580) 1.239 2.329 ( 1.268 0.000 -0.439) 1.342 2.363 ( -3.143 0.000 2.076) 3.767 2.422 ( 1.008 0.000 -0.589) 1.167 2.445 ( -0.937 0.000 1.624) 1.875 2.532 ( -0.118 0.000 -4.746) 4.747 2.555 ( 0.717 0.000 -0.822) 1.090 2.579 ( -0.629 0.000 -1.039) 1.215 2.811 ( -1.577 0.000 -0.001) 1.577 2.816 ( -1.496 0.000 -0.110) 1.500 3.301 ( -0.823 0.000 3.142) 3.248 3.337 ( 0.618 0.000 0.757) 0.978 4.107 ( 22.741 0.000 10.468) 25.035 4.197 ( -6.515 0.000 3.008) 7.176 4.352 ( -3.086 0.000 -2.017) 3.687 4.743 ( 5.908 0.000 -14.194) 15.375 5.120 ( 5.335 0.000 3.424) 6.339 5.266 ( 2.021 0.000 -3.434) 3.985 5.401 ( 2.940 0.000 6.858) 7.461 5.488 ( 1.610 0.000 1.331) 2.089 5.907 ( -2.064 0.000 -0.322) 2.089 6.067 ( -2.575 0.000 -6.047) 6.572 6.158 ( -1.956 0.000 2.641) 3.286 6.228 ( -1.489 0.000 -1.369) 2.023 6.230 ( 1.084 0.000 1.451) 1.811 6.281 ( 0.546 0.000 -1.132) 1.256 6.701 ( -3.635 0.000 4.972) 6.159 6.972 ( -5.817 0.000 -7.654) 9.614 7.128 ( -1.119 0.000 0.264) 1.150 7.176 ( -0.698 0.000 -2.075) 2.189 7.278 ( -0.624 0.000 4.287) 4.332 7.342 ( -0.521 0.000 0.719) 0.888 7.796 ( 8.783 0.000 -0.079) 8.784 7.910 ( 1.997 0.000 -3.485) 4.016 8.024 ( -2.278 0.000 2.316) 3.249 8.128 ( -4.018 0.000 -2.066) 4.518 8.256 ( 5.277 0.000 -0.827) 5.342 8.292 ( 2.764 0.000 -1.875) 3.340 8.424 ( 5.628 0.000 1.323) 5.782 8.462 ( 4.459 0.000 -0.364) 4.474 8.615 ( 0.747 0.000 2.836) 2.932 8.697 ( -2.216 0.000 -1.595) 2.730 8.750 ( -2.502 0.000 4.059) 4.768 9.002 ( -3.329 0.000 -3.461) 4.802 9.068 ( -0.644 0.000 -4.298) 4.346 9.088 ( -1.493 0.000 -1.174) 1.899 9.471 ( 0.254 0.000 2.536) 2.548 9.557 ( -0.689 0.000 -1.114) 1.310 9.851 ( -0.199 0.000 2.823) 2.830 9.930 ( -1.567 0.000 -0.869) 1.792 ======================= Grid point 100 (35/64) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 5.924 0.000 4.034) 7.168 0.818 ( 4.155 0.000 2.882) 5.056 1.053 ( 0.632 0.000 0.567) 0.849 1.127 ( -2.096 0.000 -1.836) 2.787 1.311 ( 6.871 0.000 0.276) 6.876 1.325 ( 1.450 0.000 -0.922) 1.719 1.372 ( 4.833 0.000 0.988) 4.933 1.461 ( 5.374 0.000 -2.610) 5.974 1.484 ( 4.620 0.000 -0.588) 4.657 1.578 ( 2.196 0.000 -2.397) 3.251 1.620 ( 9.351 0.000 1.016) 9.406 1.620 ( 5.147 0.000 -0.422) 5.164 1.729 ( 3.752 0.000 0.969) 3.875 1.789 ( 0.854 0.000 -0.804) 1.173 1.851 ( 0.942 0.000 0.110) 0.949 1.901 ( -1.379 0.000 0.271) 1.406 1.932 ( -3.082 0.000 0.080) 3.083 2.009 ( -2.295 0.000 -2.962) 3.747 2.054 ( 1.956 0.000 0.254) 1.972 2.059 ( 1.602 0.000 -0.499) 1.678 2.178 ( -1.059 0.000 1.200) 1.600 2.182 ( -1.706 0.000 -0.345) 1.740 2.283 ( 0.175 0.000 0.466) 0.498 2.320 ( -1.542 0.000 0.958) 1.816 2.386 ( 5.482 0.000 1.441) 5.669 2.436 ( 0.231 0.000 -2.084) 2.097 2.467 ( 6.815 0.000 3.305) 7.575 2.516 ( -1.426 0.000 0.622) 1.556 2.561 ( 1.374 0.000 0.847) 1.614 2.650 ( 6.582 0.000 -2.562) 7.063 2.776 ( -1.386 0.000 0.096) 1.389 2.787 ( -1.198 0.000 -0.353) 1.249 3.318 ( 3.004 0.000 3.217) 4.402 3.382 ( 3.833 0.000 -0.412) 3.855 4.022 ( -8.601 0.000 2.981) 9.103 4.138 ( -9.654 0.000 -2.533) 9.981 4.630 ( 16.918 0.000 3.561) 17.289 4.860 ( 3.705 0.000 -6.124) 7.157 5.260 ( 6.600 0.000 0.669) 6.634 5.317 ( 2.356 0.000 -1.736) 2.926 5.462 ( 2.463 0.000 4.592) 5.210 5.524 ( 1.205 0.000 0.529) 1.316 5.873 ( -0.652 0.000 1.166) 1.336 5.980 ( -4.988 0.000 -2.565) 5.609 6.138 ( -0.123 0.000 1.505) 1.510 6.188 ( -2.037 0.000 -1.146) 2.337 6.307 ( 6.826 0.000 0.865) 6.881 6.329 ( 3.897 0.000 -0.293) 3.908 6.600 ( -5.360 0.000 3.820) 6.582 6.800 ( -10.056 0.000 -5.670) 11.545 7.102 ( -0.690 0.000 0.100) 0.697 7.146 ( -1.921 0.000 -2.011) 2.781 7.295 ( 1.389 0.000 3.505) 3.770 7.332 ( -0.383 0.000 1.860) 1.899 7.877 ( -0.863 0.000 -1.511) 1.740 7.877 ( -2.640 0.000 -0.980) 2.816 8.083 ( 4.919 0.000 -0.368) 4.933 8.122 ( 2.841 0.000 -2.302) 3.657 8.360 ( 3.490 0.000 -0.652) 3.550 8.380 ( 4.635 0.000 -1.568) 4.893 8.522 ( 2.032 0.000 0.318) 2.057 8.524 ( 2.115 0.000 0.430) 2.158 8.603 ( -2.365 0.000 5.092) 5.615 8.646 ( -1.633 0.000 0.784) 1.811 8.755 ( 3.472 0.000 -2.508) 4.283 8.921 ( -4.030 0.000 -5.543) 6.853 9.040 ( -1.590 0.000 -2.944) 3.345 9.047 ( -2.007 0.000 -1.231) 2.355 9.482 ( 0.830 0.000 2.427) 2.565 9.536 ( -1.265 0.000 0.111) 1.270 9.849 ( 0.160 0.000 1.959) 1.966 9.893 ( -1.732 0.000 0.020) 1.732 ======================= Grid point 101 (36/64) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -0.465 0.000 -1.064) 1.161 0.864 ( 0.465 0.000 -1.064) 1.161 1.069 ( -0.753 0.000 2.313) 2.432 1.069 ( 0.753 0.000 2.313) 2.432 1.323 ( -0.000 0.000 -0.276) 0.276 1.323 ( 0.000 0.000 -0.276) 0.276 1.453 ( -2.819 0.000 -3.908) 4.818 1.453 ( 2.819 0.000 -3.908) 4.818 1.627 ( -1.095 0.000 0.449) 1.184 1.627 ( 1.095 0.000 0.449) 1.184 1.733 ( -3.412 0.000 1.210) 3.621 1.733 ( 3.412 0.000 1.210) 3.621 1.797 ( -1.256 0.000 -0.899) 1.544 1.797 ( 1.256 0.000 -0.899) 1.544 1.866 ( -0.075 0.000 1.237) 1.239 1.866 ( 0.075 0.000 1.237) 1.239 1.953 ( -2.086 0.000 -3.238) 3.851 1.953 ( 2.086 0.000 -3.238) 3.851 2.015 ( -0.000 0.000 -1.543) 1.543 2.015 ( 0.000 0.000 -1.543) 1.543 2.157 ( -0.070 0.000 1.249) 1.251 2.157 ( 0.070 0.000 1.249) 1.251 2.292 ( -1.029 0.000 1.668) 1.960 2.292 ( 1.029 0.000 1.668) 1.960 2.431 ( -0.815 0.000 -0.196) 0.839 2.431 ( 0.815 0.000 -0.196) 0.839 2.508 ( -0.441 0.000 0.626) 0.766 2.508 ( 0.441 0.000 0.626) 0.766 2.703 ( -3.863 0.000 1.073) 4.009 2.703 ( 3.863 0.000 1.073) 4.009 2.767 ( -0.637 0.000 -0.123) 0.648 2.767 ( 0.637 0.000 -0.123) 0.648 3.417 ( -3.439 0.000 1.446) 3.730 3.417 ( 3.439 0.000 1.446) 3.730 3.948 ( -4.647 0.000 -0.268) 4.655 3.948 ( 4.647 0.000 -0.268) 4.655 4.858 ( -4.662 0.000 0.003) 4.662 4.858 ( 4.662 0.000 0.003) 4.662 5.344 ( -0.242 0.000 -0.594) 0.641 5.344 ( 0.242 0.000 -0.594) 0.641 5.515 ( -1.912 0.000 0.833) 2.085 5.515 ( 1.912 0.000 0.833) 2.085 5.891 ( -2.599 0.000 0.945) 2.766 5.891 ( 2.599 0.000 0.945) 2.766 6.150 ( -0.487 0.000 -0.150) 0.509 6.150 ( 0.487 0.000 -0.150) 0.509 6.423 ( -2.492 0.000 1.593) 2.958 6.423 ( 2.492 0.000 1.593) 2.958 6.572 ( -7.239 0.000 -2.062) 7.527 6.572 ( 7.239 0.000 -2.062) 7.527 7.108 ( -1.044 0.000 -0.962) 1.419 7.108 ( 1.044 0.000 -0.962) 1.419 7.320 ( -0.634 0.000 2.738) 2.810 7.320 ( 0.634 0.000 2.738) 2.810 7.851 ( -0.066 0.000 -1.619) 1.620 7.851 ( 0.066 0.000 -1.619) 1.620 8.155 ( -0.454 0.000 -1.331) 1.407 8.155 ( 0.454 0.000 -1.331) 1.407 8.421 ( -0.746 0.000 -0.397) 0.845 8.421 ( 0.746 0.000 -0.397) 0.845 8.520 ( -0.141 0.000 2.574) 2.577 8.520 ( 0.141 0.000 2.574) 2.577 8.619 ( -0.951 0.000 1.183) 1.518 8.619 ( 0.951 0.000 1.183) 1.518 8.838 ( -2.470 0.000 -5.929) 6.423 8.838 ( 2.470 0.000 -5.929) 6.423 9.020 ( -0.007 0.000 -1.567) 1.567 9.020 ( 0.007 0.000 -1.567) 1.567 9.506 ( -0.432 0.000 1.545) 1.604 9.506 ( 0.432 0.000 1.545) 1.604 9.862 ( -1.041 0.000 0.921) 1.390 9.862 ( 1.041 0.000 0.921) 1.390 ======================= Grid point 105 (37/64) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.000 -5.481 15.176) 16.135 0.590 ( 0.000 6.383 9.468) 11.418 0.917 ( 0.000 1.495 -6.009) 6.192 0.993 ( 0.000 2.259 -3.405) 4.086 1.105 ( 0.000 6.828 5.593) 8.827 1.111 ( 0.000 -2.060 1.776) 2.720 1.202 ( 0.000 -2.467 -2.751) 3.695 1.250 ( 0.000 -0.939 -2.434) 2.609 1.356 ( 0.000 -1.097 0.597) 1.249 1.431 ( 0.000 0.550 2.414) 2.475 1.452 ( 0.000 -0.562 1.198) 1.323 1.513 ( 0.000 2.043 -1.484) 2.525 1.578 ( 0.000 1.213 -0.572) 1.341 1.670 ( 0.000 -1.104 -2.554) 2.782 1.780 ( 0.000 0.248 1.082) 1.110 1.819 ( 0.000 0.181 -1.158) 1.172 1.981 ( 0.000 0.556 4.572) 4.606 2.002 ( 0.000 5.428 -2.167) 5.844 2.064 ( 0.000 0.932 -1.456) 1.728 2.074 ( 0.000 -2.184 2.858) 3.597 2.095 ( 0.000 -0.843 -1.753) 1.945 2.162 ( 0.000 -2.825 1.144) 3.048 2.219 ( 0.000 -2.677 -0.697) 2.766 2.282 ( 0.000 -2.453 -4.567) 5.184 2.405 ( 0.000 0.014 2.853) 2.853 2.424 ( 0.000 -1.103 1.841) 2.146 2.472 ( 0.000 1.837 2.647) 3.222 2.535 ( 0.000 -0.009 -2.161) 2.161 2.546 ( 0.000 0.072 -3.297) 3.298 2.617 ( 0.000 1.988 -3.148) 3.723 2.802 ( 0.000 -1.814 1.636) 2.443 2.848 ( 0.000 -0.238 -0.179) 0.298 3.284 ( 0.000 -1.099 3.024) 3.218 3.379 ( 0.000 1.874 -1.802) 2.599 3.805 ( 0.000 4.401 23.376) 23.787 4.268 ( 0.000 -0.367 3.128) 3.149 4.397 ( 0.000 -0.502 -2.723) 2.768 4.685 ( 0.000 1.365 -17.113) 17.168 5.013 ( 0.000 -4.031 3.882) 5.596 5.199 ( 0.000 -3.973 -4.595) 6.074 5.298 ( 0.000 -3.041 9.377) 9.858 5.525 ( 0.000 1.732 -2.259) 2.847 5.806 ( 0.000 -8.125 1.999) 8.367 6.031 ( 0.000 -2.211 -3.563) 4.193 6.202 ( 0.000 0.561 0.847) 1.016 6.248 ( 0.000 0.267 -1.321) 1.347 6.283 ( 0.000 0.556 0.746) 0.930 6.413 ( 0.000 9.241 -6.589) 11.350 6.704 ( 0.000 -2.633 5.450) 6.053 7.007 ( 0.000 -2.926 -8.706) 9.184 7.127 ( 0.000 -0.700 0.807) 1.069 7.176 ( 0.000 -0.361 -1.521) 1.563 7.300 ( 0.000 -1.166 1.916) 2.243 7.341 ( 0.000 -0.802 -0.136) 0.814 7.656 ( 0.000 1.180 5.826) 5.944 7.889 ( 0.000 1.863 -4.791) 5.140 8.092 ( 0.000 0.399 2.556) 2.587 8.161 ( 0.000 -2.410 1.086) 2.644 8.201 ( 0.000 -1.270 -2.461) 2.770 8.220 ( 0.000 -2.844 -1.794) 3.362 8.350 ( 0.000 0.501 0.943) 1.067 8.388 ( 0.000 0.597 -0.828) 1.020 8.620 ( 0.000 1.107 3.432) 3.606 8.715 ( 0.000 -1.567 4.510) 4.774 8.799 ( 0.000 2.462 -0.545) 2.521 9.053 ( 0.000 0.245 1.298) 1.321 9.067 ( 0.000 -0.595 -9.240) 9.259 9.103 ( 0.000 -0.106 -1.046) 1.051 9.457 ( 0.000 -0.356 2.797) 2.820 9.572 ( 0.000 0.117 -2.666) 2.669 9.853 ( 0.000 -0.134 2.874) 2.877 9.941 ( 0.000 -0.596 -1.325) 1.453 ======================= Grid point 106 (38/64) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 5.471 -4.447 11.139) 13.182 0.835 ( 10.556 4.753 4.296) 12.348 0.991 ( 6.394 1.525 -2.985) 7.220 1.058 ( 6.706 1.647 -1.663) 7.102 1.126 ( 5.554 3.432 1.737) 6.756 1.200 ( 3.603 -0.225 -2.906) 4.635 1.306 ( 2.123 -3.907 -0.249) 4.453 1.358 ( 9.830 0.437 1.332) 9.929 1.378 ( 4.333 -0.548 1.146) 4.515 1.421 ( 1.474 -0.345 1.203) 1.933 1.546 ( 0.453 0.640 -1.563) 1.749 1.605 ( 5.731 0.548 -1.319) 5.907 1.675 ( 5.726 0.880 0.704) 5.836 1.698 ( 6.795 -0.599 -0.830) 6.871 1.792 ( 5.015 0.519 1.479) 5.254 1.830 ( 2.079 -0.148 0.599) 2.168 1.960 ( -1.837 0.079 -0.385) 1.878 1.998 ( 0.793 3.107 -1.807) 3.681 2.008 ( -2.338 -0.259 1.049) 2.575 2.078 ( -1.397 0.568 -0.890) 1.751 2.136 ( 3.020 -1.936 2.764) 4.528 2.171 ( 1.316 -1.432 -0.556) 2.022 2.201 ( -0.726 -2.236 0.183) 2.358 2.319 ( 2.302 -1.899 -3.000) 4.231 2.368 ( -2.666 -0.281 2.130) 3.425 2.414 ( -0.262 0.462 2.358) 2.417 2.479 ( 0.448 1.929 1.513) 2.492 2.526 ( -0.556 -0.662 -4.083) 4.174 2.550 ( -0.007 0.384 -1.374) 1.427 2.613 ( 0.039 1.902 -1.604) 2.488 2.774 ( -1.800 -1.820 1.878) 3.175 2.831 ( -1.229 -0.073 -0.585) 1.363 3.283 ( 0.176 -0.688 2.971) 3.055 3.362 ( -0.556 1.477 -0.653) 1.708 4.108 ( 20.211 0.636 12.551) 23.800 4.201 ( -5.133 0.254 3.333) 6.125 4.338 ( -4.063 -1.034 -1.934) 4.617 4.752 ( 5.267 0.733 -13.340) 14.361 5.072 ( 5.075 -4.251 3.575) 7.524 5.222 ( 2.115 -4.192 -2.942) 5.541 5.336 ( 3.145 -2.871 7.098) 8.277 5.536 ( 0.724 1.261 -2.027) 2.495 5.795 ( -0.668 -7.422 2.597) 7.892 6.010 ( -1.969 -2.756 -3.809) 5.097 6.179 ( -2.077 0.933 1.019) 2.495 6.217 ( -2.323 0.682 -0.610) 2.497 6.288 ( 0.743 0.963 0.748) 1.428 6.402 ( -0.152 8.581 -4.672) 9.772 6.670 ( -2.880 -2.047 5.348) 6.410 6.952 ( -4.815 -1.950 -7.859) 9.420 7.117 ( -1.206 -0.969 0.366) 1.590 7.164 ( -1.103 -1.047 -1.799) 2.355 7.278 ( -0.486 -0.053 3.573) 3.606 7.338 ( -0.300 -0.481 0.605) 0.829 7.779 ( 7.380 -1.183 1.404) 7.605 7.919 ( 1.011 0.928 -3.684) 3.931 8.034 ( -1.550 0.792 1.513) 2.307 8.119 ( -3.575 -0.878 -1.787) 4.092 8.226 ( 4.685 -2.582 -0.780) 5.406 8.260 ( 2.896 -2.779 -1.737) 4.374 8.427 ( 5.337 0.348 1.356) 5.517 8.466 ( 4.409 0.182 -0.472) 4.438 8.628 ( 0.861 1.300 2.802) 3.207 8.697 ( -1.386 -0.726 4.573) 4.833 8.767 ( -2.470 2.519 -0.781) 3.614 9.001 ( -3.594 -0.398 -4.077) 5.449 9.066 ( -1.087 -0.351 -2.568) 2.811 9.094 ( -0.734 0.415 -2.286) 2.437 9.459 ( 0.224 -0.372 2.798) 2.832 9.566 ( -0.585 0.207 -2.133) 2.221 9.850 ( -0.287 -0.208 2.634) 2.658 9.924 ( -1.365 -0.389 -0.912) 1.687 ======================= Grid point 107 (39/64) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( 8.928 -1.538 3.761) 9.809 0.916 ( 1.238 4.078 -2.878) 5.143 1.092 ( 1.769 3.210 2.184) 4.266 1.155 ( -0.245 2.162 -1.191) 2.480 1.259 ( 2.271 -3.815 0.037) 4.440 1.292 ( 1.799 -2.858 -3.373) 4.773 1.375 ( 4.303 0.542 0.869) 4.423 1.434 ( 6.240 -0.256 -1.089) 6.339 1.488 ( 5.044 -1.024 0.257) 5.153 1.559 ( 4.052 -1.294 -2.065) 4.729 1.633 ( 7.347 1.424 1.951) 7.733 1.674 ( 5.172 3.024 -0.444) 6.008 1.732 ( 1.374 -0.247 2.201) 2.607 1.763 ( 2.150 -0.878 0.839) 2.469 1.865 ( 0.474 0.621 -0.436) 0.895 1.884 ( -0.840 -1.381 -0.234) 1.633 1.926 ( -2.679 -0.690 0.376) 2.792 2.008 ( -0.584 -0.834 -2.325) 2.538 2.058 ( 0.604 0.952 0.998) 1.506 2.066 ( 1.301 0.976 -0.751) 1.792 2.161 ( -0.956 -1.592 0.552) 1.938 2.175 ( -0.764 0.231 -1.549) 1.742 2.279 ( 2.260 -0.952 0.625) 2.531 2.327 ( 0.076 0.416 0.647) 0.773 2.370 ( 2.503 -1.709 1.085) 3.219 2.420 ( 1.936 -0.136 1.355) 2.367 2.481 ( 0.120 0.569 -0.467) 0.746 2.510 ( -1.496 -1.053 -1.535) 2.388 2.594 ( 6.026 3.425 2.040) 7.225 2.663 ( 4.333 0.377 -1.129) 4.494 2.748 ( -0.059 -1.152 1.382) 1.800 2.811 ( -0.189 1.068 -1.306) 1.698 3.314 ( 3.386 -0.191 2.696) 4.333 3.384 ( 2.997 0.155 -0.801) 3.106 4.025 ( -8.626 0.261 2.912) 9.108 4.134 ( -9.866 -0.419 -2.243) 10.126 4.606 ( 17.188 -1.954 4.752) 17.940 4.856 ( 3.153 -0.359 -6.045) 6.828 5.206 ( 6.731 -4.213 2.236) 8.250 5.284 ( 3.270 -3.572 -1.033) 4.952 5.411 ( 3.382 -3.002 3.742) 5.869 5.537 ( -1.045 -0.298 -1.401) 1.773 5.795 ( 1.014 -5.788 2.757) 6.490 5.941 ( -4.376 -3.368 -3.229) 6.397 6.127 ( -2.152 0.548 1.563) 2.716 6.168 ( -1.992 0.111 0.208) 2.006 6.339 ( 4.245 0.915 0.585) 4.381 6.431 ( 2.989 5.726 -3.105) 7.166 6.593 ( -3.921 0.187 4.416) 5.908 6.811 ( -7.969 0.828 -5.933) 9.970 7.090 ( -0.792 -1.130 0.041) 1.380 7.131 ( -1.827 -1.341 -2.004) 3.025 7.288 ( 1.028 -0.367 3.620) 3.781 7.329 ( -0.550 -0.421 2.064) 2.177 7.842 ( -0.855 -1.704 -1.058) 2.180 7.885 ( -2.531 -0.291 -2.285) 3.422 8.092 ( 4.314 0.807 -0.253) 4.396 8.121 ( 3.389 -0.070 -1.764) 3.821 8.324 ( 3.706 -3.124 -0.457) 4.869 8.348 ( 4.430 -2.906 -1.732) 5.574 8.510 ( 1.563 -0.792 1.264) 2.161 8.531 ( 2.047 -0.015 -0.056) 2.048 8.623 ( -2.362 2.500 3.950) 5.238 8.675 ( -0.220 2.331 1.874) 2.999 8.753 ( 2.224 0.195 -2.065) 3.042 8.916 ( -3.906 -0.669 -5.143) 6.492 9.028 ( -2.012 -0.275 -0.456) 2.081 9.073 ( -1.141 1.164 -2.952) 3.373 9.466 ( 0.423 -0.556 2.714) 2.803 9.550 ( -0.779 0.533 -1.057) 1.417 9.846 ( 0.120 -0.288 1.860) 1.886 9.890 ( -1.675 -0.212 -0.156) 1.695 ======================= Grid point 108 (40/64) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 0.551 -1.274) 1.388 0.904 ( 0.000 1.399 -3.370) 3.649 1.089 ( 0.000 3.998 2.505) 4.718 1.157 ( 0.000 4.931 1.221) 5.080 1.266 ( 0.000 -3.894 0.353) 3.910 1.307 ( 0.000 -2.404 -2.418) 3.410 1.417 ( 0.000 -1.981 -2.266) 3.010 1.444 ( 0.000 -0.373 -3.081) 3.104 1.595 ( 0.000 -1.543 1.141) 1.920 1.648 ( 0.000 -1.813 0.792) 1.979 1.727 ( 0.000 0.305 3.062) 3.078 1.744 ( 0.000 0.873 1.335) 1.596 1.754 ( 0.000 -0.737 -2.735) 2.832 1.807 ( 0.000 -1.661 -0.166) 1.669 1.846 ( 0.000 0.842 0.253) 0.879 1.883 ( -0.000 -0.522 0.784) 0.941 1.942 ( -0.000 0.306 -1.263) 1.299 1.965 ( 0.000 -1.160 -0.533) 1.277 2.045 ( 0.000 4.260 -2.310) 4.846 2.059 ( 0.000 2.419 -2.208) 3.275 2.116 ( -0.000 -2.194 0.967) 2.398 2.158 ( 0.000 -0.468 0.033) 0.469 2.294 ( 0.000 -0.445 1.212) 1.292 2.312 ( 0.000 1.286 2.394) 2.718 2.406 ( 0.000 -2.177 -0.788) 2.315 2.435 ( 0.000 -0.458 0.623) 0.773 2.483 ( 0.000 -0.654 0.768) 1.008 2.493 ( 0.000 -0.920 -0.252) 0.954 2.698 ( 0.000 -0.623 0.829) 1.037 2.701 ( -0.000 -0.847 0.842) 1.194 2.799 ( 0.000 2.949 0.008) 2.949 2.800 ( -0.000 2.947 -0.021) 2.947 3.412 ( 0.000 -0.378 1.203) 1.262 3.418 ( 0.000 -0.067 1.055) 1.058 3.945 ( -0.000 -0.283 -0.112) 0.304 3.945 ( 0.000 -0.320 -0.145) 0.351 4.839 ( -0.000 -1.489 0.228) 1.506 4.847 ( 0.000 -1.271 -0.060) 1.272 5.300 ( 0.000 -2.826 0.377) 2.851 5.327 ( 0.000 -2.264 -0.543) 2.328 5.473 ( -0.000 -3.300 1.269) 3.536 5.492 ( 0.000 -2.872 0.843) 2.994 5.845 ( -0.000 -4.088 0.386) 4.107 5.848 ( 0.000 -3.776 0.127) 3.778 6.103 ( 0.000 -0.684 1.570) 1.713 6.144 ( 0.000 -0.127 0.430) 0.448 6.416 ( 0.000 -1.565 0.198) 1.578 6.491 ( 0.000 2.913 -2.517) 3.850 6.543 ( 0.000 0.808 1.547) 1.746 6.675 ( 0.000 6.130 -2.872) 6.770 7.088 ( -0.000 -1.511 -0.703) 1.667 7.102 ( 0.000 -1.007 -1.350) 1.684 7.307 ( -0.000 -0.575 3.015) 3.070 7.316 ( 0.000 -0.698 3.066) 3.144 7.827 ( 0.000 -0.800 -1.860) 2.024 7.851 ( 0.000 -0.992 -2.504) 2.693 8.145 ( 0.000 -0.061 -0.332) 0.338 8.173 ( 0.000 0.659 -1.519) 1.656 8.378 ( 0.000 -3.480 -0.053) 3.480 8.394 ( -0.000 -2.733 -0.867) 2.868 8.521 ( 0.000 0.403 1.476) 1.530 8.534 ( 0.000 -0.602 1.980) 2.069 8.602 ( 0.000 2.217 0.969) 2.420 8.677 ( 0.000 2.985 1.718) 3.445 8.795 ( -0.000 -1.547 -4.769) 5.013 8.863 ( 0.000 0.086 -4.151) 4.152 9.002 ( 0.000 -0.171 0.196) 0.260 9.057 ( 0.000 1.562 -2.861) 3.260 9.473 ( 0.000 -0.817 2.582) 2.709 9.539 ( 0.000 0.870 -0.434) 0.972 9.857 ( -0.000 -0.315 0.814) 0.873 9.861 ( 0.000 -0.181 0.772) 0.793 ======================= Grid point 112 (41/64) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 0.000 7.321 1.788) 7.537 0.742 ( 0.000 7.463 5.097) 9.038 0.921 ( 0.000 -6.715 -11.939) 13.698 0.940 ( 0.000 -0.108 -3.658) 3.660 1.062 ( 0.000 -2.133 1.238) 2.467 1.148 ( 0.000 -2.224 -2.842) 3.609 1.154 ( 0.000 -4.373 2.322) 4.951 1.220 ( 0.000 -0.257 1.862) 1.880 1.413 ( 0.000 5.127 -0.850) 5.197 1.450 ( 0.000 1.050 2.918) 3.101 1.514 ( 0.000 5.784 2.248) 6.206 1.546 ( 0.000 0.949 -1.667) 1.918 1.607 ( 0.000 1.795 -1.678) 2.457 1.672 ( 0.000 -0.004 -0.786) 0.786 1.750 ( 0.000 -0.790 4.860) 4.924 1.850 ( 0.000 1.548 0.054) 1.549 1.984 ( 0.000 -0.450 1.151) 1.236 2.033 ( 0.000 -1.954 1.099) 2.242 2.059 ( 0.000 -1.305 -0.470) 1.388 2.079 ( 0.000 0.285 1.852) 1.873 2.107 ( 0.000 -0.300 1.009) 1.053 2.139 ( 0.000 -2.139 -0.772) 2.274 2.170 ( 0.000 5.161 -2.197) 5.609 2.228 ( 0.000 -2.390 -2.613) 3.541 2.362 ( 0.000 -3.685 1.724) 4.068 2.391 ( 0.000 -0.916 1.256) 1.555 2.513 ( 0.000 0.284 0.656) 0.714 2.515 ( 0.000 -3.594 -4.364) 5.654 2.558 ( 0.000 3.240 -0.988) 3.388 2.648 ( 0.000 0.547 -2.319) 2.383 2.772 ( 0.000 -0.533 3.934) 3.970 2.826 ( 0.000 -1.691 1.454) 2.230 3.283 ( 0.000 0.640 1.968) 2.070 3.407 ( 0.000 0.867 -3.547) 3.652 3.919 ( 0.000 5.698 22.256) 22.974 4.261 ( 0.000 -0.215 3.397) 3.403 4.386 ( 0.000 -0.509 -2.264) 2.321 4.696 ( 0.000 -1.121 -9.670) 9.734 4.937 ( 0.000 -1.571 -1.525) 2.189 5.094 ( 0.000 -5.658 -5.420) 7.835 5.260 ( 0.000 -0.976 7.485) 7.548 5.505 ( 0.000 -2.899 -5.908) 6.581 5.687 ( 0.000 -2.930 7.669) 8.210 6.015 ( 0.000 0.315 -4.524) 4.535 6.216 ( 0.000 0.718 0.749) 1.037 6.255 ( 0.000 0.370 -1.095) 1.155 6.262 ( 0.000 -1.904 4.303) 4.705 6.521 ( 0.000 0.807 -5.064) 5.128 6.694 ( 0.000 2.203 0.681) 2.306 6.934 ( 0.000 -3.453 -7.659) 8.401 7.112 ( 0.000 -0.584 0.926) 1.095 7.167 ( 0.000 -0.443 -1.698) 1.755 7.277 ( 0.000 -0.840 1.369) 1.606 7.316 ( 0.000 -1.441 -0.756) 1.628 7.686 ( 0.000 1.484 6.426) 6.596 7.941 ( 0.000 2.876 -5.019) 5.785 8.103 ( 0.000 0.636 1.299) 1.446 8.105 ( 0.000 -2.520 0.702) 2.616 8.146 ( 0.000 -3.798 -1.613) 4.127 8.174 ( 0.000 -1.186 -1.842) 2.190 8.367 ( 0.000 0.943 0.621) 1.129 8.393 ( 0.000 -0.058 -0.661) 0.663 8.647 ( 0.000 1.100 4.096) 4.241 8.677 ( 0.000 -1.478 7.063) 7.216 8.874 ( 0.000 4.073 -3.128) 5.135 9.027 ( 0.000 -2.941 -7.364) 7.930 9.058 ( 0.000 0.223 1.069) 1.093 9.101 ( 0.000 -0.093 -0.900) 0.905 9.467 ( 0.000 1.142 1.498) 1.884 9.560 ( 0.000 -1.145 -2.712) 2.944 9.845 ( 0.000 -0.571 2.803) 2.860 9.934 ( 0.000 -0.051 -1.700) 1.701 ======================= Grid point 113 (42/64) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 5.357 5.576 2.065) 8.003 0.891 ( 2.169 -3.473 -8.616) 9.540 0.979 ( 10.979 1.621 1.318) 11.176 1.077 ( 9.241 -0.468 -1.425) 9.362 1.121 ( 3.672 0.085 0.525) 3.711 1.189 ( 1.460 -2.119 -0.693) 2.665 1.258 ( 7.731 -2.943 1.583) 8.423 1.326 ( 9.024 -1.861 -1.060) 9.275 1.419 ( 1.344 4.039 -0.872) 4.345 1.508 ( 0.531 7.201 1.242) 7.326 1.555 ( 3.353 1.200 0.201) 3.567 1.615 ( 6.226 -0.875 1.596) 6.486 1.675 ( 2.279 0.198 -0.306) 2.308 1.709 ( 5.384 0.132 1.287) 5.537 1.775 ( 4.810 -0.630 1.995) 5.246 1.849 ( 1.294 0.607 1.255) 1.902 1.934 ( -3.037 -1.454 -1.285) 3.604 1.992 ( -2.029 -0.948 -1.216) 2.548 2.076 ( -0.148 1.417 1.228) 1.881 2.082 ( -0.669 -0.705 1.331) 1.648 2.118 ( 3.218 0.049 1.277) 3.463 2.146 ( 0.314 -0.743 0.524) 0.962 2.188 ( 2.419 3.077 -2.308) 4.544 2.271 ( 2.791 -1.879 -1.279) 3.599 2.347 ( -1.304 -1.892 1.670) 2.841 2.394 ( 0.466 -1.326 1.417) 1.996 2.485 ( -0.604 -3.056 -3.282) 4.525 2.532 ( -0.872 1.299 -2.614) 3.047 2.565 ( 1.654 1.430 0.914) 2.370 2.641 ( -0.327 0.535 -1.401) 1.535 2.752 ( -1.325 0.050 3.592) 3.829 2.813 ( -0.877 -1.492 0.770) 1.894 3.283 ( 0.261 0.551 1.856) 1.953 3.386 ( -1.225 0.816 -2.510) 2.909 4.143 ( 15.132 2.386 14.314) 20.965 4.206 ( -3.063 0.201 4.458) 5.413 4.317 ( -5.620 -0.877 -1.763) 5.955 4.762 ( 5.080 -0.221 -9.378) 10.668 4.984 ( 4.379 -2.761 1.264) 5.328 5.112 ( 1.934 -5.659 -2.348) 6.425 5.297 ( 2.984 -1.204 3.958) 5.101 5.511 ( 0.371 -2.899 -5.686) 6.393 5.685 ( 0.066 -2.597 7.509) 7.946 5.977 ( -3.374 -0.548 -4.381) 5.556 6.202 ( -1.215 1.096 0.878) 1.857 6.234 ( -1.693 0.741 0.366) 1.883 6.276 ( 1.011 -1.648 3.488) 3.988 6.508 ( -1.111 1.190 -4.137) 4.446 6.670 ( -1.726 2.393 0.576) 3.006 6.898 ( -3.096 -2.858 -7.412) 8.526 7.096 ( -1.458 -0.861 0.437) 1.748 7.141 ( -1.984 -0.974 -1.734) 2.809 7.276 ( 0.153 -0.087 2.460) 2.467 7.320 ( 0.186 -1.037 0.385) 1.122 7.763 ( 5.051 -0.241 3.355) 6.069 7.948 ( -1.142 1.680 -4.201) 4.667 8.055 ( -0.418 1.213 0.466) 1.365 8.096 ( -2.282 -1.104 -0.838) 2.670 8.164 ( 3.764 -3.130 -0.543) 4.926 8.197 ( 2.930 -2.671 -1.827) 4.365 8.436 ( 4.309 0.417 1.035) 4.451 8.465 ( 4.403 -0.220 -0.324) 4.421 8.661 ( 1.377 1.384 3.110) 3.672 8.677 ( 0.359 -0.717 6.603) 6.651 8.841 ( -2.806 3.959 -2.831) 5.618 8.976 ( -3.774 -2.086 -5.461) 6.958 9.059 ( -0.661 -0.169 0.128) 0.694 9.095 ( -0.524 -0.244 -1.218) 1.348 9.469 ( 0.187 1.160 1.390) 1.820 9.556 ( -0.375 -1.039 -2.376) 2.620 9.841 ( -0.307 -0.539 2.569) 2.643 9.920 ( -1.225 -0.034 -1.424) 1.879 ======================= Grid point 114 (43/64) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 9.234 3.015 -0.595) 9.732 0.920 ( 1.070 -3.442 -8.080) 8.847 1.142 ( 4.114 -1.384 1.194) 4.502 1.164 ( 2.101 0.690 1.496) 2.669 1.235 ( 1.575 1.193 -1.747) 2.638 1.257 ( 1.810 1.552 -2.404) 3.386 1.393 ( 3.653 -0.661 0.449) 3.739 1.435 ( 2.516 -3.259 -0.325) 4.130 1.468 ( 4.094 3.325 -0.201) 5.278 1.558 ( 4.165 2.249 -1.915) 5.106 1.667 ( 3.454 0.043 3.701) 5.063 1.688 ( 4.146 0.617 1.323) 4.396 1.732 ( 3.488 0.443 1.739) 3.922 1.766 ( 1.568 -0.498 1.692) 2.360 1.826 ( 0.373 -3.223 1.258) 3.480 1.888 ( -0.845 0.729 -1.887) 2.192 1.911 ( -0.557 -0.425 0.524) 0.875 1.984 ( 0.500 -1.127 -1.675) 2.079 2.052 ( -1.078 -0.153 2.682) 2.895 2.116 ( 0.750 0.843 0.636) 1.295 2.133 ( 0.307 0.102 -0.298) 0.440 2.213 ( 0.262 2.316 -1.888) 2.999 2.249 ( 2.948 -0.719 0.005) 3.034 2.314 ( -0.993 -1.633 -1.677) 2.543 2.342 ( 3.061 -0.209 2.536) 3.981 2.417 ( 1.191 -0.423 1.046) 1.641 2.478 ( -0.365 -2.167 -2.097) 3.038 2.495 ( -1.597 0.440 -1.091) 1.983 2.652 ( 3.680 1.027 0.686) 3.882 2.666 ( 3.754 0.693 0.132) 3.820 2.747 ( 2.681 1.248 2.564) 3.913 2.823 ( 2.928 0.006 -0.949) 3.078 3.315 ( 3.302 0.268 1.603) 3.681 3.386 ( 1.760 -0.028 -1.552) 2.347 4.033 ( -8.685 0.512 2.569) 9.071 4.122 ( -10.351 -0.686 -1.601) 10.497 4.567 ( 16.584 -1.428 6.742) 17.959 4.849 ( 1.794 -0.180 -5.920) 6.189 5.121 ( 7.862 -3.244 3.123) 9.060 5.188 ( 5.144 -4.793 1.363) 7.162 5.354 ( 1.619 -2.331 0.963) 2.997 5.498 ( -2.302 -2.885 -3.765) 5.272 5.703 ( 1.888 -2.380 4.629) 5.537 5.878 ( -5.487 -2.124 -3.554) 6.874 6.165 ( -2.010 2.479 1.940) 3.735 6.190 ( -2.001 1.465 1.469) 2.883 6.318 ( 3.031 -2.358 2.604) 4.640 6.480 ( -1.496 -0.421 -1.852) 2.417 6.641 ( -0.755 3.643 -1.202) 3.910 6.815 ( -4.126 -0.795 -6.455) 7.702 7.064 ( -1.093 -1.053 -0.108) 1.522 7.097 ( -1.908 -1.659 -1.745) 3.072 7.286 ( 0.728 0.176 3.270) 3.355 7.318 ( -0.455 -0.484 2.122) 2.223 7.816 ( 0.116 -0.786 -0.784) 1.116 7.881 ( -3.589 0.045 -2.872) 4.596 8.112 ( 2.921 0.865 -0.414) 3.075 8.120 ( 4.593 0.271 -0.732) 4.659 8.249 ( 3.645 -3.514 -0.123) 5.065 8.279 ( 3.904 -3.076 -1.804) 5.287 8.491 ( 1.010 -0.777 1.795) 2.202 8.533 ( 1.492 0.104 -0.532) 1.587 8.682 ( 0.183 2.591 2.923) 3.910 8.718 ( 2.494 1.036 3.001) 4.037 8.779 ( -1.768 2.546 -2.290) 3.854 8.889 ( -3.712 -1.871 -4.346) 6.014 9.032 ( -1.536 0.627 0.892) 1.883 9.079 ( -0.832 -0.512 -1.172) 1.526 9.475 ( 0.287 1.201 1.121) 1.667 9.546 ( -0.492 -0.870 -1.679) 1.954 9.838 ( 0.192 -0.434 1.750) 1.814 9.886 ( -1.729 -0.103 -0.652) 1.851 ======================= Grid point 115 (44/64) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.000 0.717 -3.387) 3.462 0.914 ( 0.000 -0.765 -5.312) 5.367 1.166 ( 0.000 0.801 0.624) 1.015 1.218 ( -0.000 -0.898 -0.341) 0.961 1.223 ( 0.000 2.683 -0.479) 2.725 1.270 ( 0.000 1.358 -3.814) 4.048 1.405 ( 0.000 -0.316 1.149) 1.191 1.440 ( 0.000 -1.530 -0.924) 1.788 1.566 ( 0.000 -0.093 0.617) 0.624 1.605 ( -0.000 -0.051 1.226) 1.227 1.699 ( -0.000 -1.825 0.672) 1.945 1.744 ( 0.000 -2.018 0.167) 2.025 1.774 ( 0.000 0.155 1.510) 1.517 1.785 ( 0.000 1.817 0.897) 2.027 1.860 ( 0.000 -1.444 0.027) 1.444 1.879 ( -0.000 1.347 1.419) 1.956 1.935 ( -0.000 -1.844 -0.756) 1.993 1.939 ( 0.000 -0.619 -0.020) 0.620 2.072 ( 0.000 -0.047 1.671) 1.672 2.079 ( -0.000 -0.291 1.415) 1.444 2.147 ( 0.000 3.165 -0.832) 3.273 2.187 ( 0.000 2.872 -2.062) 3.535 2.275 ( 0.000 -0.510 -0.646) 0.823 2.288 ( 0.000 -2.922 0.188) 2.928 2.393 ( -0.000 0.816 0.351) 0.889 2.407 ( 0.000 -1.718 0.615) 1.824 2.473 ( 0.000 -0.844 -0.101) 0.850 2.484 ( 0.000 -0.463 -0.461) 0.653 2.682 ( -0.000 -0.527 1.134) 1.250 2.685 ( 0.000 -0.428 0.921) 1.016 2.862 ( -0.000 2.530 -0.167) 2.535 2.863 ( 0.000 2.576 -0.171) 2.581 3.405 ( -0.000 -0.193 0.564) 0.596 3.414 ( 0.000 -0.305 0.263) 0.403 3.937 ( -0.000 -0.349 0.176) 0.391 3.938 ( 0.000 -0.314 0.160) 0.353 4.806 ( 0.000 -1.442 0.369) 1.489 4.813 ( -0.000 -1.656 0.090) 1.659 5.248 ( 0.000 -1.937 0.953) 2.159 5.269 ( 0.000 -2.843 0.201) 2.851 5.394 ( -0.000 -3.493 1.825) 3.941 5.409 ( 0.000 -4.161 1.440) 4.403 5.767 ( -0.000 -2.662 -0.894) 2.808 5.770 ( 0.000 -2.856 -1.183) 3.091 6.139 ( 0.000 3.199 2.876) 4.302 6.166 ( 0.000 1.645 1.863) 2.485 6.372 ( 0.000 -1.897 0.780) 2.051 6.451 ( 0.000 -3.976 0.292) 3.987 6.636 ( 0.000 5.086 -3.069) 5.940 6.759 ( 0.000 1.144 -5.120) 5.246 7.055 ( 0.000 -1.291 -0.670) 1.454 7.071 ( 0.000 -1.681 -1.310) 2.131 7.303 ( -0.000 0.120 3.007) 3.009 7.304 ( 0.000 -0.244 3.153) 3.162 7.822 ( -0.000 0.077 -2.326) 2.328 7.828 ( 0.000 -0.795 -2.404) 2.532 8.150 ( 0.000 0.543 0.106) 0.553 8.182 ( 0.000 0.138 -0.956) 0.966 8.299 ( 0.000 -3.374 -0.185) 3.379 8.325 ( 0.000 -3.371 -1.120) 3.552 8.518 ( -0.000 -0.484 0.526) 0.715 8.523 ( 0.000 -0.249 0.055) 0.255 8.675 ( 0.000 3.746 1.034) 3.886 8.742 ( 0.000 2.884 2.036) 3.531 8.774 ( -0.000 -0.548 -2.766) 2.819 8.847 ( 0.000 -1.411 -1.996) 2.444 9.011 ( 0.000 1.074 1.232) 1.635 9.068 ( 0.000 -0.560 -1.007) 1.153 9.479 ( 0.000 1.229 0.927) 1.539 9.539 ( 0.000 -0.809 -1.270) 1.506 9.851 ( -0.000 -0.221 0.565) 0.607 9.855 ( 0.000 -0.318 0.458) 0.558 ======================= Grid point 119 (45/64) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.000 0.000 -8.335) 8.335 0.748 ( 0.000 -0.000 -10.614) 10.614 0.872 ( 0.000 -0.000 1.413) 1.413 0.888 ( 0.000 0.000 1.007) 1.007 1.044 ( 0.000 0.000 -0.124) 0.124 1.103 ( 0.000 0.000 3.153) 3.153 1.122 ( 0.000 0.000 -3.381) 3.381 1.208 ( 0.000 0.000 0.731) 0.731 1.464 ( 0.000 0.000 2.964) 2.964 1.487 ( 0.000 0.000 -0.100) 0.100 1.548 ( 0.000 0.000 1.856) 1.856 1.554 ( 0.000 0.000 -1.322) 1.322 1.672 ( 0.000 0.000 -3.918) 3.918 1.672 ( 0.000 -0.000 -2.587) 2.587 1.748 ( 0.000 0.000 3.733) 3.733 1.855 ( 0.000 0.000 -0.477) 0.477 1.977 ( 0.000 0.000 0.353) 0.353 2.006 ( 0.000 0.000 -1.750) 1.750 2.042 ( 0.000 0.000 7.062) 7.062 2.089 ( 0.000 0.000 1.750) 1.750 2.095 ( 0.000 0.000 4.611) 4.611 2.107 ( 0.000 0.000 0.210) 0.210 2.195 ( 0.000 0.000 -0.963) 0.963 2.234 ( 0.000 0.000 0.834) 0.834 2.381 ( 0.000 0.000 0.408) 0.408 2.389 ( 0.000 0.000 -2.368) 2.368 2.406 ( 0.000 -0.000 -5.955) 5.955 2.511 ( 0.000 0.000 -0.963) 0.963 2.613 ( 0.000 0.000 -1.955) 1.955 2.640 ( 0.000 0.000 -0.303) 0.303 2.786 ( 0.000 -0.000 3.345) 3.345 2.788 ( 0.000 0.000 3.508) 3.508 3.293 ( 0.000 0.000 1.338) 1.338 3.416 ( 0.000 0.000 -4.046) 4.046 3.991 ( 0.000 0.000 21.649) 21.649 4.260 ( 0.000 0.000 3.580) 3.580 4.379 ( 0.000 0.000 -1.911) 1.911 4.665 ( 0.000 0.000 -2.820) 2.820 4.956 ( 0.000 0.000 -9.188) 9.188 5.002 ( 0.000 0.000 -4.064) 4.064 5.250 ( 0.000 0.000 6.080) 6.080 5.464 ( 0.000 0.000 -6.403) 6.403 5.662 ( 0.000 0.000 9.614) 9.614 6.021 ( 0.000 0.000 -5.441) 5.441 6.225 ( 0.000 0.000 0.698) 0.698 6.238 ( 0.000 0.000 5.830) 5.830 6.260 ( 0.000 0.000 -0.962) 0.962 6.515 ( 0.000 0.000 -1.938) 1.938 6.733 ( 0.000 0.000 -3.680) 3.680 6.891 ( 0.000 0.000 -6.370) 6.370 7.106 ( 0.000 0.000 0.956) 0.956 7.162 ( 0.000 0.000 -1.753) 1.753 7.269 ( 0.000 0.000 0.919) 0.919 7.297 ( 0.000 0.000 -0.968) 0.968 7.704 ( 0.000 0.000 6.831) 6.831 7.984 ( 0.000 0.000 -5.833) 5.833 8.075 ( 0.000 0.000 0.411) 0.411 8.093 ( 0.000 0.000 -0.779) 0.779 8.112 ( 0.000 0.000 0.675) 0.675 8.160 ( 0.000 0.000 -1.520) 1.520 8.382 ( 0.000 0.000 0.054) 0.054 8.388 ( 0.000 0.000 -0.221) 0.221 8.653 ( 0.000 0.000 7.989) 7.989 8.667 ( 0.000 0.000 3.415) 3.415 8.956 ( 0.000 0.000 -2.748) 2.748 8.957 ( 0.000 -0.000 -6.947) 6.947 9.061 ( 0.000 0.000 0.965) 0.965 9.100 ( 0.000 0.000 -0.833) 0.833 9.486 ( 0.000 0.000 0.663) 0.663 9.541 ( 0.000 0.000 -2.310) 2.310 9.838 ( 0.000 0.000 2.913) 2.913 9.934 ( 0.000 0.000 -2.074) 2.074 ======================= Grid point 121 (46/64) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 2.012 0.000 -6.178) 6.498 0.752 ( 2.479 -0.000 -8.527) 8.880 1.045 ( 7.048 0.000 0.434) 7.061 1.047 ( 10.597 -0.000 0.893) 10.635 1.122 ( 5.526 -0.000 0.455) 5.544 1.183 ( 1.281 0.000 -0.747) 1.483 1.200 ( 9.987 0.000 2.408) 10.273 1.304 ( 9.409 0.000 -2.374) 9.704 1.492 ( 0.860 0.000 -0.334) 0.922 1.529 ( 1.853 0.000 1.701) 2.515 1.594 ( 7.870 0.000 1.917) 8.100 1.636 ( -1.421 0.000 -3.566) 3.839 1.681 ( 2.720 0.000 -0.700) 2.809 1.712 ( 4.878 0.000 2.280) 5.385 1.766 ( 3.039 0.000 1.309) 3.309 1.851 ( 0.385 0.000 -1.119) 1.183 1.901 ( -2.059 0.000 1.146) 2.356 1.982 ( -2.430 0.000 -2.093) 3.207 2.071 ( -0.152 0.000 3.959) 3.962 2.087 ( 0.766 0.000 1.365) 1.565 2.107 ( 3.181 -0.000 1.134) 3.377 2.181 ( 4.552 0.000 3.318) 5.633 2.192 ( -0.343 -0.000 0.324) 0.472 2.258 ( 2.225 0.000 1.242) 2.548 2.372 ( 0.565 0.000 -0.382) 0.682 2.374 ( -1.955 -0.000 -4.690) 5.082 2.406 ( 0.664 0.000 -1.461) 1.605 2.535 ( 1.104 0.000 -3.385) 3.561 2.596 ( -0.469 0.000 0.291) 0.552 2.639 ( 0.075 0.000 -0.240) 0.251 2.774 ( -1.027 -0.000 2.723) 2.910 2.778 ( -0.393 0.000 2.766) 2.794 3.292 ( 0.157 0.000 1.260) 1.270 3.395 ( -1.439 0.000 -3.188) 3.498 4.175 ( 10.231 0.000 13.126) 16.642 4.210 ( 0.230 0.000 6.652) 6.656 4.306 ( -6.602 0.000 -1.746) 6.828 4.749 ( 6.495 0.000 -4.547) 7.928 4.980 ( 2.437 0.000 -5.042) 5.600 5.027 ( 2.566 0.000 -0.443) 2.604 5.284 ( 2.607 0.000 2.627) 3.701 5.471 ( 0.419 0.000 -6.008) 6.023 5.664 ( 0.336 0.000 8.809) 8.816 5.974 ( -4.153 0.000 -4.927) 6.444 6.216 ( -0.229 0.000 1.244) 1.265 6.246 ( -1.470 0.000 0.093) 1.473 6.249 ( 0.534 -0.000 5.380) 5.407 6.509 ( -0.699 0.000 -1.933) 2.056 6.709 ( -1.649 0.000 -3.846) 4.184 6.860 ( -2.604 0.000 -6.324) 6.840 7.086 ( -1.578 0.000 0.430) 1.636 7.130 ( -2.460 0.000 -1.884) 3.099 7.275 ( 0.539 0.000 1.876) 1.952 7.306 ( 0.580 0.000 0.351) 0.678 7.763 ( 3.976 0.000 4.106) 5.716 7.972 ( -2.895 0.000 -4.839) 5.639 8.071 ( -1.328 0.000 0.288) 1.358 8.089 ( 0.832 0.000 -0.747) 1.118 8.116 ( 3.395 0.000 0.462) 3.426 8.168 ( 2.627 0.000 -2.261) 3.466 8.441 ( 3.421 0.000 0.848) 3.524 8.462 ( 4.740 0.000 -0.219) 4.745 8.666 ( 1.483 0.000 6.760) 6.921 8.681 ( 1.318 0.000 2.942) 3.224 8.916 ( -3.421 -0.000 -2.628) 4.314 8.920 ( -3.025 0.000 -6.018) 6.735 9.058 ( -0.338 0.000 0.843) 0.908 9.091 ( -0.844 0.000 -0.427) 0.946 9.489 ( 0.267 0.000 0.471) 0.542 9.538 ( -0.327 0.000 -2.104) 2.130 9.834 ( -0.257 0.000 2.634) 2.646 9.920 ( -1.248 0.000 -1.791) 2.183 ======================= Grid point 123 (47/64) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 5.680 0.000 -5.139) 7.660 0.842 ( 4.564 -0.000 -7.240) 8.558 1.114 ( 2.820 0.000 1.057) 3.012 1.169 ( 2.543 -0.000 0.035) 2.543 1.280 ( 3.808 0.000 -0.742) 3.880 1.288 ( 4.354 -0.000 -0.712) 4.411 1.354 ( 4.364 0.000 0.228) 4.370 1.390 ( -0.670 0.000 -2.192) 2.292 1.534 ( 3.605 0.000 0.320) 3.619 1.579 ( 1.035 0.000 -0.538) 1.167 1.683 ( 6.141 0.000 1.845) 6.413 1.703 ( 3.741 0.000 1.047) 3.885 1.724 ( -1.176 0.000 2.711) 2.955 1.754 ( 1.796 0.000 1.496) 2.338 1.781 ( 2.021 0.000 2.071) 2.894 1.878 ( 0.844 0.000 -1.568) 1.780 1.929 ( -2.474 -0.000 -1.023) 2.677 1.957 ( 1.079 0.000 -0.187) 1.095 2.061 ( 0.243 0.000 1.890) 1.906 2.113 ( 0.422 0.000 0.323) 0.532 2.154 ( 0.842 0.000 1.757) 1.948 2.191 ( 0.075 0.000 1.865) 1.867 2.289 ( -0.550 0.000 0.175) 0.577 2.291 ( 3.025 0.000 -1.338) 3.308 2.375 ( 2.055 0.000 -2.865) 3.526 2.378 ( -0.520 -0.000 0.471) 0.702 2.447 ( 2.702 0.000 -0.215) 2.710 2.499 ( -2.906 0.000 -1.730) 3.382 2.657 ( 1.380 0.000 1.018) 1.715 2.675 ( 4.167 0.000 0.167) 4.170 2.775 ( 4.129 0.000 1.814) 4.510 2.816 ( 4.909 0.000 0.093) 4.910 3.319 ( 3.036 0.000 1.044) 3.210 3.385 ( 1.186 0.000 -1.916) 2.254 4.040 ( -8.661 0.000 2.240) 8.946 4.113 ( -10.663 0.000 -1.186) 10.728 4.552 ( 15.723 0.000 7.559) 17.445 4.848 ( 1.081 0.000 -5.799) 5.899 5.089 ( 7.637 0.000 1.911) 7.872 5.126 ( 6.861 0.000 3.105) 7.530 5.327 ( 0.699 0.000 0.194) 0.725 5.461 ( -2.154 0.000 -3.888) 4.445 5.683 ( 1.554 0.000 4.638) 4.891 5.857 ( -6.256 0.000 -3.625) 7.231 6.204 ( -1.835 -0.000 2.040) 2.744 6.206 ( -1.015 0.000 1.742) 2.016 6.281 ( 3.043 0.000 4.554) 5.477 6.468 ( -3.443 0.000 -0.893) 3.557 6.692 ( 0.497 0.000 -4.722) 4.748 6.793 ( -3.311 0.000 -6.357) 7.168 7.053 ( -1.167 0.000 -0.270) 1.198 7.077 ( -2.163 0.000 -1.561) 2.668 7.290 ( 0.736 0.000 2.832) 2.926 7.312 ( -0.085 0.000 1.993) 1.995 7.808 ( 0.363 0.000 -0.369) 0.518 7.883 ( -4.017 0.000 -2.934) 4.974 8.116 ( 4.295 0.000 0.060) 4.296 8.136 ( 2.569 0.000 -0.975) 2.747 8.204 ( 4.391 0.000 0.335) 4.404 8.243 ( 3.280 0.000 -1.996) 3.839 8.482 ( 0.855 0.000 1.803) 1.996 8.534 ( 1.443 0.000 -0.894) 1.698 8.719 ( 1.771 -0.405 1.971) 2.680 8.719 ( 2.610 0.405 3.431) 4.330 8.833 ( -3.302 -0.000 -1.646) 3.689 8.846 ( -3.297 0.000 -4.172) 5.317 9.046 ( -0.645 0.000 1.094) 1.270 9.065 ( -1.404 0.000 0.388) 1.457 9.497 ( 0.548 0.000 -0.067) 0.552 9.527 ( -0.650 0.000 -1.566) 1.695 9.833 ( 0.286 0.000 1.724) 1.748 9.885 ( -1.822 0.000 -0.942) 2.052 ======================= Grid point 125 (48/64) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -0.806 -1.096 -5.577) 5.740 0.884 ( 0.806 1.096 -5.577) 5.740 1.180 ( -1.458 -1.160 -0.779) 2.019 1.180 ( 1.458 1.160 -0.779) 2.019 1.313 ( -0.016 -2.356 -1.303) 2.692 1.313 ( 0.016 2.356 -1.303) 2.692 1.372 ( -0.032 -1.876 -0.041) 1.876 1.372 ( 0.032 1.876 -0.041) 1.876 1.609 ( -0.300 -2.201 0.554) 2.290 1.609 ( 0.300 2.201 0.554) 2.290 1.696 ( -0.452 -2.100 1.955) 2.905 1.696 ( 0.452 2.100 1.955) 2.905 1.792 ( -0.763 -1.090 -0.020) 1.331 1.792 ( 0.763 1.090 -0.020) 1.331 1.858 ( -1.809 -1.683 1.529) 2.906 1.858 ( 1.809 1.683 1.529) 2.906 1.925 ( -2.533 -0.271 -0.285) 2.563 1.925 ( 2.533 0.271 -0.285) 2.563 2.079 ( -1.998 -0.003 2.545) 3.236 2.079 ( 1.998 0.003 2.545) 3.236 2.189 ( -0.692 -1.860 0.070) 1.986 2.189 ( 0.692 1.860 0.070) 1.986 2.277 ( -0.870 -0.593 -1.826) 2.108 2.277 ( 0.870 0.593 -1.826) 2.108 2.391 ( -0.366 -0.571 -0.726) 0.993 2.391 ( 0.366 0.571 -0.726) 0.993 2.468 ( -0.004 -0.735 0.224) 0.769 2.468 ( 0.004 0.735 0.224) 0.769 2.680 ( -0.923 -0.042 1.175) 1.495 2.680 ( 0.923 0.042 1.175) 1.495 2.891 ( -1.205 -0.001 -0.282) 1.237 2.891 ( 1.205 0.001 -0.282) 1.237 3.406 ( -2.149 -0.096 0.006) 2.151 3.406 ( 2.149 0.096 0.006) 2.151 3.934 ( -2.413 -0.002 0.325) 2.434 3.934 ( 2.413 0.002 0.325) 2.434 4.791 ( -6.439 -0.016 0.294) 6.446 4.791 ( 6.439 0.016 0.294) 6.446 5.230 ( -2.584 -0.171 0.699) 2.682 5.230 ( 2.584 0.171 0.699) 2.682 5.358 ( -5.890 -0.040 1.904) 6.190 5.358 ( 5.890 0.040 1.904) 6.190 5.740 ( -4.036 -0.000 -1.335) 4.251 5.740 ( 4.036 0.000 -1.335) 4.251 6.186 ( -0.084 -0.411 2.580) 2.614 6.186 ( 0.084 0.411 2.580) 2.614 6.372 ( -3.449 -1.772 1.818) 4.283 6.372 ( 3.449 1.772 1.818) 4.283 6.728 ( -0.892 -3.285 -5.885) 6.799 6.728 ( 0.892 3.285 -5.885) 6.799 7.046 ( -0.301 -0.411 -0.920) 1.052 7.046 ( 0.301 0.411 -0.920) 1.052 7.304 ( -0.551 -0.025 2.813) 2.867 7.304 ( 0.551 0.025 2.813) 2.867 7.822 ( -1.557 -0.009 -2.092) 2.607 7.822 ( 1.557 0.009 -2.092) 2.607 8.170 ( -0.003 -1.203 -0.052) 1.204 8.170 ( 0.003 1.203 -0.052) 1.204 8.273 ( -0.443 -1.020 -0.929) 1.449 8.273 ( 0.443 1.020 -0.929) 1.449 8.516 ( -2.323 -0.053 -0.212) 2.333 8.516 ( 2.323 0.053 -0.212) 2.333 8.738 ( -0.086 -2.123 0.239) 2.138 8.738 ( 0.086 2.123 0.239) 2.138 8.808 ( -0.022 -2.330 -0.413) 2.367 8.808 ( 0.022 2.330 -0.413) 2.367 9.042 ( -0.074 -1.638 1.026) 1.934 9.042 ( 0.074 1.638 1.026) 1.934 9.512 ( -0.163 -1.636 -0.818) 1.837 9.512 ( 0.163 1.636 -0.818) 1.837 9.850 ( -1.298 -0.026 0.361) 1.347 9.850 ( 1.298 0.026 0.361) 1.347 ======================= Grid point 147 (49/64) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 0.000 0.000 -9.977) 9.977 0.734 ( 0.000 0.000 9.977) 9.977 0.870 ( 0.000 0.000 -8.654) 8.654 0.870 ( 0.000 0.000 8.654) 8.654 1.167 ( 0.000 0.000 -7.447) 7.447 1.167 ( 0.000 0.000 7.447) 7.447 1.179 ( 0.000 0.000 -2.453) 2.453 1.179 ( 0.000 0.000 2.453) 2.453 1.396 ( 0.000 0.000 -2.970) 2.970 1.396 ( 0.000 0.000 2.970) 2.970 1.461 ( 0.000 0.000 -1.521) 1.521 1.461 ( 0.000 0.000 1.521) 1.521 1.627 ( 0.000 0.000 -5.452) 5.452 1.627 ( 0.000 0.000 5.452) 5.452 1.745 ( 0.000 0.000 -2.216) 2.216 1.745 ( 0.000 0.000 2.216) 2.216 2.014 ( 0.000 0.000 -3.323) 3.323 2.014 ( 0.000 0.000 3.323) 3.323 2.052 ( 0.000 0.000 -2.758) 2.758 2.052 ( 0.000 0.000 2.758) 2.758 2.205 ( 0.000 0.000 -5.942) 5.942 2.205 ( 0.000 0.000 5.942) 5.942 2.224 ( 0.000 0.000 -1.336) 1.336 2.224 ( 0.000 0.000 1.336) 1.336 2.455 ( 0.000 0.000 -2.082) 2.082 2.455 ( 0.000 0.000 2.082) 2.082 2.476 ( 0.000 0.000 -3.198) 3.198 2.476 ( 0.000 0.000 3.198) 3.198 2.534 ( 0.000 0.000 -2.167) 2.167 2.534 ( 0.000 0.000 2.167) 2.167 2.835 ( 0.000 0.000 -0.302) 0.302 2.835 ( 0.000 0.000 0.302) 0.302 3.343 ( 0.000 0.000 -0.247) 0.247 3.343 ( 0.000 0.000 0.247) 0.247 4.240 ( 0.000 0.000 -24.276) 24.276 4.240 ( 0.000 0.000 24.276) 24.276 4.339 ( 0.000 0.000 -3.496) 3.496 4.339 ( 0.000 0.000 3.496) 3.496 5.152 ( 0.000 0.000 -4.854) 4.854 5.152 ( 0.000 0.000 4.854) 4.854 5.472 ( 0.000 0.000 -2.229) 2.229 5.472 ( 0.000 0.000 2.229) 2.229 5.959 ( 0.000 0.000 -4.948) 4.948 5.959 ( 0.000 0.000 4.948) 4.948 6.218 ( 0.000 0.000 -1.323) 1.323 6.218 ( 0.000 0.000 1.323) 1.323 6.257 ( 0.000 0.000 -1.485) 1.485 6.257 ( 0.000 0.000 1.485) 1.485 6.871 ( 0.000 0.000 -7.883) 7.883 6.871 ( 0.000 0.000 7.883) 7.883 7.154 ( 0.000 0.000 -1.194) 1.194 7.154 ( 0.000 0.000 1.194) 1.194 7.343 ( 0.000 0.000 -0.905) 0.905 7.343 ( 0.000 0.000 0.905) 0.905 7.760 ( 0.000 0.000 -6.082) 6.082 7.760 ( 0.000 0.000 6.082) 6.082 8.155 ( 0.000 0.000 -3.399) 3.399 8.155 ( 0.000 0.000 3.399) 3.399 8.218 ( 0.000 0.000 -1.665) 1.665 8.218 ( 0.000 0.000 1.665) 1.665 8.363 ( 0.000 0.000 -0.815) 0.815 8.363 ( 0.000 0.000 0.815) 0.815 8.671 ( 0.000 0.000 -2.927) 2.927 8.671 ( 0.000 0.000 2.927) 2.927 8.905 ( 0.000 0.000 -7.337) 7.337 8.905 ( 0.000 0.000 7.337) 7.337 9.079 ( 0.000 0.000 -1.450) 1.450 9.079 ( 0.000 0.000 1.450) 1.450 9.520 ( 0.000 0.000 -2.680) 2.680 9.520 ( 0.000 0.000 2.680) 2.680 9.910 ( 0.000 0.000 -2.494) 2.494 9.910 ( 0.000 0.000 2.494) 2.494 ======================= Grid point 149 (50/64) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 0.429 0.000 -3.219) 3.247 0.802 ( 0.429 0.000 3.219) 3.247 0.991 ( 12.529 0.000 -2.992) 12.881 0.991 ( 12.529 0.000 2.992) 12.881 1.145 ( 2.270 0.000 -6.348) 6.742 1.145 ( 2.270 0.000 6.348) 6.742 1.362 ( 6.195 0.000 -0.738) 6.239 1.362 ( 6.195 0.000 0.738) 6.239 1.393 ( 5.301 0.000 -2.156) 5.722 1.393 ( 5.301 0.000 2.156) 5.722 1.551 ( -0.538 0.000 -3.512) 3.553 1.551 ( -0.538 0.000 3.512) 3.553 1.688 ( 6.107 0.000 -1.635) 6.322 1.688 ( 6.107 0.000 1.635) 6.322 1.781 ( 8.009 0.000 -2.556) 8.407 1.781 ( 8.009 0.000 2.556) 8.407 1.979 ( -1.900 0.000 -1.843) 2.647 1.979 ( -1.900 0.000 1.843) 2.647 2.035 ( -1.871 0.000 -1.646) 2.492 2.035 ( -1.871 0.000 1.646) 2.492 2.202 ( -0.568 0.000 -0.011) 0.568 2.202 ( -0.568 0.000 0.011) 0.568 2.268 ( 3.703 0.000 -4.161) 5.570 2.268 ( 3.703 0.000 4.161) 5.570 2.430 ( -2.399 0.000 -3.614) 4.338 2.430 ( -2.399 0.000 3.614) 4.338 2.450 ( -0.163 0.000 -0.332) 0.370 2.450 ( -0.163 0.000 0.332) 0.370 2.557 ( 0.945 0.000 -0.999) 1.375 2.557 ( 0.945 0.000 0.999) 1.375 2.813 ( -1.649 0.000 -0.155) 1.656 2.813 ( -1.649 0.000 0.155) 1.656 3.338 ( -0.101 0.000 -0.764) 0.770 3.338 ( -0.101 0.000 0.764) 0.770 4.251 ( -5.203 0.000 -1.260) 5.353 4.251 ( -5.203 0.000 1.260) 5.353 4.440 ( 13.290 0.000 -14.810) 19.899 4.440 ( 13.290 0.000 14.810) 19.899 5.193 ( 3.553 0.000 -3.884) 5.264 5.193 ( 3.553 0.000 3.884) 5.264 5.492 ( 1.550 0.000 -1.784) 2.363 5.492 ( 1.550 0.000 1.784) 2.363 5.949 ( -1.064 0.000 -4.913) 5.027 5.949 ( -1.064 0.000 4.913) 5.027 6.198 ( -1.515 0.000 -1.690) 2.270 6.198 ( -1.515 0.000 1.690) 2.270 6.258 ( 0.758 0.000 -1.300) 1.505 6.258 ( 0.758 0.000 1.300) 1.505 6.823 ( -4.403 0.000 -7.242) 8.476 6.823 ( -4.403 0.000 7.242) 8.476 7.142 ( -1.134 0.000 -1.251) 1.688 7.142 ( -1.134 0.000 1.251) 1.688 7.335 ( -0.171 0.000 -1.541) 1.551 7.335 ( -0.171 0.000 1.541) 1.551 7.837 ( 4.979 0.000 -3.513) 6.094 7.837 ( 4.979 0.000 3.513) 6.094 8.077 ( -3.810 0.000 -2.887) 4.780 8.077 ( -3.810 0.000 2.887) 4.780 8.261 ( 3.608 0.000 -1.111) 3.775 8.261 ( 3.608 0.000 1.111) 3.775 8.448 ( 5.353 0.000 -1.019) 5.449 8.448 ( 5.353 0.000 1.019) 5.449 8.662 ( -0.594 0.000 -1.991) 2.078 8.662 ( -0.594 0.000 1.991) 2.078 8.865 ( -3.335 0.000 -7.391) 8.109 8.865 ( -3.335 0.000 7.391) 8.109 9.064 ( -1.319 0.000 -1.133) 1.739 9.064 ( -1.319 0.000 1.133) 1.739 9.521 ( 0.028 0.000 -2.392) 2.392 9.521 ( 0.028 0.000 2.392) 2.392 9.900 ( -0.820 0.000 -2.104) 2.258 9.900 ( -0.820 0.000 2.104) 2.258 ======================= Grid point 151 (51/64) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 1.785 0.000 -1.674) 2.448 0.827 ( 1.785 0.000 1.674) 2.448 1.090 ( 0.647 0.000 -2.429) 2.514 1.090 ( 0.647 0.000 2.429) 2.514 1.317 ( 3.380 0.000 -0.061) 3.380 1.317 ( 3.380 0.000 0.061) 3.380 1.402 ( 3.606 0.000 -2.704) 4.507 1.402 ( 3.606 0.000 2.704) 4.507 1.514 ( 3.733 0.000 -3.114) 4.861 1.514 ( 3.733 0.000 3.114) 4.861 1.627 ( 8.313 0.000 -0.150) 8.314 1.627 ( 8.313 0.000 0.150) 8.314 1.749 ( 3.459 0.000 -1.531) 3.783 1.749 ( 3.459 0.000 1.531) 3.783 1.885 ( -1.049 0.000 -1.831) 2.111 1.885 ( -1.049 0.000 1.831) 2.111 1.958 ( -3.957 0.000 -2.229) 4.542 1.958 ( -3.957 0.000 2.229) 4.542 2.051 ( 1.821 0.000 -0.103) 1.824 2.051 ( 1.821 0.000 0.103) 1.824 2.185 ( -1.028 0.000 -0.317) 1.076 2.185 ( -1.028 0.000 0.317) 1.076 2.315 ( 0.545 0.000 -1.727) 1.811 2.315 ( 0.545 0.000 1.727) 1.811 2.406 ( 0.035 0.000 -0.816) 0.817 2.406 ( 0.035 0.000 0.816) 0.817 2.511 ( 3.127 0.000 -1.241) 3.364 2.511 ( 3.127 0.000 1.241) 3.364 2.597 ( 6.146 0.000 -2.587) 6.669 2.597 ( 6.146 0.000 2.587) 6.669 2.780 ( -1.245 0.000 -0.315) 1.284 2.780 ( -1.245 0.000 0.315) 1.284 3.364 ( 3.129 0.000 -1.543) 3.489 3.364 ( 3.129 0.000 1.543) 3.489 4.083 ( -9.288 0.000 -3.088) 9.788 4.083 ( -9.288 0.000 3.088) 9.788 4.733 ( 11.221 0.000 -6.437) 12.936 4.733 ( 11.221 0.000 6.437) 12.936 5.283 ( 4.205 0.000 -1.610) 4.503 5.283 ( 4.205 0.000 1.610) 4.503 5.521 ( 0.730 0.000 -1.285) 1.478 5.521 ( 0.730 0.000 1.285) 1.478 5.918 ( -1.459 0.000 -3.269) 3.580 5.918 ( -1.459 0.000 3.269) 3.580 6.165 ( -1.365 0.000 -1.253) 1.853 6.165 ( -1.365 0.000 1.253) 1.853 6.321 ( 5.454 0.000 -0.505) 5.477 6.321 ( 5.454 0.000 0.505) 5.477 6.691 ( -7.597 0.000 -5.285) 9.254 6.691 ( -7.597 0.000 5.285) 9.254 7.113 ( -1.308 0.000 -1.134) 1.731 7.113 ( -1.308 0.000 1.134) 1.731 7.342 ( 0.587 0.000 -1.034) 1.189 7.342 ( 0.587 0.000 1.034) 1.189 7.864 ( -2.043 0.000 -0.159) 2.049 7.864 ( -2.043 0.000 0.159) 2.049 8.088 ( 3.842 0.000 -1.018) 3.974 8.088 ( 3.842 0.000 1.018) 3.974 8.358 ( 4.693 0.000 -0.499) 4.720 8.358 ( 4.693 0.000 0.499) 4.720 8.526 ( 1.653 0.000 -0.061) 1.654 8.526 ( 1.653 0.000 0.061) 1.654 8.662 ( 0.267 0.000 -0.240) 0.359 8.662 ( 0.267 0.000 0.240) 0.359 8.785 ( -3.220 0.000 -6.267) 7.046 8.785 ( -3.220 0.000 6.267) 7.046 9.029 ( -1.719 0.000 -0.579) 1.814 9.029 ( -1.719 0.000 0.579) 1.814 9.521 ( 0.022 0.000 -1.476) 1.476 9.521 ( 0.022 0.000 1.476) 1.476 9.881 ( -0.828 0.000 -1.184) 1.445 9.881 ( -0.828 0.000 1.184) 1.445 ======================= Grid point 153 (52/64) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 0.000 0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.097 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.639 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.820 ( -0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 -0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.916 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.418 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 4.858 ( 0.000 0.000 0.000) 0.000 4.858 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 0.000) 0.000 5.338 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 6.443 ( 0.000 0.000 0.000) 0.000 6.443 ( 0.000 0.000 0.000) 0.000 6.548 ( 0.000 0.000 0.000) 0.000 6.548 ( 0.000 0.000 0.000) 0.000 7.097 ( 0.000 0.000 0.000) 0.000 7.097 ( 0.000 0.000 0.000) 0.000 7.350 ( 0.000 0.000 0.000) 0.000 7.350 ( 0.000 0.000 0.000) 0.000 7.833 ( 0.000 0.000 0.000) 0.000 7.833 ( 0.000 0.000 0.000) 0.000 8.141 ( 0.000 0.000 0.000) 0.000 8.141 ( 0.000 0.000 0.000) 0.000 8.416 ( 0.000 0.000 0.000) 0.000 8.416 ( 0.000 0.000 0.000) 0.000 8.552 ( 0.000 0.000 0.000) 0.000 8.552 ( 0.000 0.000 0.000) 0.000 8.642 ( 0.000 0.000 0.000) 0.000 8.642 ( 0.000 0.000 0.000) 0.000 8.760 ( 0.000 0.000 0.000) 0.000 8.760 ( 0.000 0.000 0.000) 0.000 9.006 ( 0.000 0.000 0.000) 0.000 9.006 ( 0.000 0.000 0.000) 0.000 9.522 ( 0.000 0.000 0.000) 0.000 9.522 ( 0.000 0.000 0.000) 0.000 9.871 ( 0.000 0.000 0.000) 0.000 9.871 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 161 (53/64) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 0.000 3.235 -8.646) 9.231 0.771 ( 0.000 3.235 8.646) 9.231 0.792 ( 0.000 -5.958 -13.900) 15.123 0.792 ( 0.000 -5.958 13.900) 15.123 1.152 ( 0.000 -2.311 -2.313) 3.270 1.152 ( 0.000 -2.311 2.313) 3.270 1.204 ( 0.000 2.113 -2.907) 3.594 1.204 ( 0.000 2.113 2.907) 3.594 1.423 ( 0.000 0.958 -4.393) 4.496 1.423 ( 0.000 0.958 4.393) 4.496 1.477 ( 0.000 1.340 -2.168) 2.549 1.477 ( 0.000 1.340 2.168) 2.549 1.605 ( 0.000 0.593 -3.374) 3.425 1.605 ( 0.000 0.593 3.374) 3.425 1.791 ( 0.000 2.951 -1.055) 3.134 1.791 ( 0.000 2.951 1.055) 3.134 2.019 ( 0.000 1.045 -2.665) 2.862 2.019 ( 0.000 1.045 2.665) 2.862 2.048 ( 0.000 -0.756 -2.546) 2.656 2.048 ( 0.000 -0.756 2.546) 2.656 2.174 ( 0.000 -1.965 -5.950) 6.266 2.174 ( 0.000 -1.965 5.950) 6.266 2.194 ( 0.000 -2.656 -1.687) 3.147 2.194 ( 0.000 -2.656 1.687) 3.147 2.465 ( 0.000 -0.013 -3.107) 3.107 2.465 ( 0.000 -0.013 3.107) 3.107 2.477 ( 0.000 -0.606 -3.412) 3.465 2.477 ( 0.000 -0.606 3.412) 3.465 2.551 ( 0.000 1.916 -3.432) 3.931 2.551 ( 0.000 1.916 3.432) 3.931 2.832 ( 0.000 -0.214 -1.308) 1.326 2.832 ( 0.000 -0.214 1.308) 1.326 3.339 ( 0.000 -0.279 -2.449) 2.465 3.339 ( 0.000 -0.279 2.449) 2.465 4.277 ( 0.000 3.303 -23.545) 23.776 4.277 ( 0.000 3.303 23.545) 23.776 4.335 ( 0.000 -0.313 -3.459) 3.473 4.335 ( 0.000 -0.313 3.459) 3.473 5.104 ( 0.000 -4.374 -4.998) 6.642 5.104 ( 0.000 -4.374 4.998) 6.642 5.446 ( 0.000 -2.395 -5.823) 6.297 5.446 ( 0.000 -2.395 5.823) 6.297 5.911 ( 0.000 -2.969 -7.429) 8.000 5.911 ( 0.000 -2.969 7.429) 8.000 6.222 ( 0.000 0.438 -1.236) 1.312 6.222 ( 0.000 0.438 1.236) 1.312 6.321 ( 0.000 4.194 -3.158) 5.250 6.321 ( 0.000 4.194 3.158) 5.250 6.838 ( 0.000 -2.700 -8.059) 8.500 6.838 ( 0.000 -2.700 8.059) 8.500 7.148 ( 0.000 -0.543 -1.313) 1.421 7.148 ( 0.000 -0.543 1.313) 1.421 7.330 ( 0.000 -1.196 -1.064) 1.601 7.330 ( 0.000 -1.196 1.064) 1.601 7.778 ( 0.000 1.604 -6.286) 6.488 7.778 ( 0.000 1.604 6.286) 6.488 8.147 ( 0.000 -0.617 -2.938) 3.002 8.147 ( 0.000 -0.617 2.938) 3.002 8.187 ( 0.000 -2.705 -1.535) 3.110 8.187 ( 0.000 -2.705 1.535) 3.110 8.370 ( 0.000 0.543 -0.989) 1.129 8.370 ( 0.000 0.543 0.989) 1.129 8.693 ( 0.000 1.781 -3.650) 4.062 8.693 ( 0.000 1.781 3.650) 4.062 8.898 ( 0.000 -0.568 -7.844) 7.865 8.898 ( 0.000 -0.568 7.844) 7.865 9.079 ( 0.000 0.048 -1.342) 1.343 9.079 ( 0.000 0.048 1.342) 1.343 9.516 ( 0.000 -0.363 -3.060) 3.082 9.516 ( 0.000 -0.363 3.060) 3.082 9.905 ( 0.000 -0.459 -2.283) 2.328 9.905 ( 0.000 -0.459 2.283) 2.328 ======================= Grid point 163 (54/64) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 0.819 -3.336 -10.413) 10.965 0.766 ( 0.819 -3.336 10.413) 10.965 0.994 ( 13.085 0.819 -3.855) 13.666 0.994 ( 13.085 0.819 3.855) 13.666 1.158 ( 2.023 0.770 -1.246) 2.498 1.158 ( 2.023 0.770 1.246) 2.498 1.339 ( 6.011 -1.415 -2.272) 6.580 1.339 ( 6.011 -1.415 2.272) 6.580 1.424 ( 3.234 0.555 -1.959) 3.822 1.424 ( 3.234 0.555 1.959) 3.822 1.552 ( 1.427 1.893 -2.753) 3.633 1.552 ( 1.427 1.893 2.753) 3.633 1.690 ( 7.978 0.274 -0.542) 8.001 1.690 ( 7.978 0.274 0.542) 8.001 1.818 ( 5.240 2.485 -1.775) 6.065 1.818 ( 5.240 2.485 1.775) 6.065 1.963 ( -3.082 -1.009 -1.756) 3.688 1.963 ( -3.082 -1.009 1.756) 3.688 2.046 ( -0.807 1.138 -2.278) 2.671 2.046 ( -0.807 1.138 2.278) 2.671 2.171 ( -0.501 -2.563 -0.775) 2.724 2.171 ( -0.501 -2.563 0.775) 2.724 2.241 ( 3.859 -1.863 -4.133) 5.954 2.241 ( 3.859 -1.863 4.133) 5.954 2.434 ( -1.823 -0.192 -4.305) 4.678 2.434 ( -1.823 -0.192 4.305) 4.678 2.466 ( -0.712 0.731 -2.376) 2.586 2.466 ( -0.712 0.731 2.376) 2.586 2.571 ( 1.302 1.356 -2.435) 3.076 2.571 ( 1.302 1.356 2.435) 3.076 2.809 ( -1.717 -0.254 -1.559) 2.333 2.809 ( -1.717 -0.254 1.559) 2.333 3.334 ( -0.101 -0.284 -2.122) 2.144 3.334 ( -0.101 -0.284 2.122) 2.144 4.254 ( -5.634 0.273 -2.450) 6.149 4.254 ( -5.634 0.273 2.450) 6.149 4.451 ( 12.477 1.183 -15.801) 20.168 4.451 ( 12.477 1.183 15.801) 20.168 5.149 ( 3.866 -4.066 -4.060) 6.925 5.149 ( 3.866 -4.066 4.060) 6.925 5.462 ( 1.273 -2.681 -5.307) 6.081 5.462 ( 1.273 -2.681 5.307) 6.081 5.898 ( -1.172 -3.292 -6.778) 7.626 5.898 ( -1.172 -3.292 6.778) 7.626 6.200 ( -1.875 0.681 -1.042) 2.251 6.200 ( -1.875 0.681 1.042) 2.251 6.327 ( 0.872 4.204 -2.986) 5.230 6.327 ( 0.872 4.204 2.986) 5.230 6.798 ( -3.596 -2.072 -7.499) 8.571 6.798 ( -3.596 -2.072 7.499) 8.571 7.132 ( -1.387 -0.895 -1.251) 2.071 7.132 ( -1.387 -0.895 1.251) 2.071 7.329 ( 0.191 -0.591 -1.530) 1.651 7.329 ( 0.191 -0.591 1.530) 1.651 7.838 ( 3.702 0.287 -4.123) 5.548 7.838 ( 3.702 0.287 4.123) 5.548 8.074 ( -3.220 -0.221 -2.426) 4.038 8.074 ( -3.220 -0.221 2.426) 4.038 8.231 ( 3.551 -2.619 -1.080) 4.542 8.231 ( 3.551 -2.619 1.080) 4.542 8.451 ( 5.120 0.230 -1.036) 5.228 8.451 ( 5.120 0.230 1.036) 5.228 8.685 ( -0.468 1.991 -2.869) 3.524 8.685 ( -0.468 1.991 2.869) 3.524 8.861 ( -3.065 -0.355 -7.586) 8.190 8.861 ( -3.065 -0.355 7.586) 8.190 9.067 ( -1.104 0.274 -1.056) 1.552 9.067 ( -1.104 0.274 1.056) 1.552 9.516 ( 0.033 -0.367 -2.840) 2.864 9.516 ( 0.033 -0.367 2.840) 2.864 9.895 ( -0.789 -0.428 -1.975) 2.170 9.895 ( -0.789 -0.428 1.975) 2.170 ======================= Grid point 165 (55/64) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 2.939 -1.210 -6.283) 7.041 0.813 ( 2.939 -1.210 6.283) 7.041 1.132 ( 1.429 3.232 -1.401) 3.801 1.132 ( 1.429 3.232 1.401) 3.801 1.258 ( 2.520 -3.927 -0.756) 4.727 1.258 ( 2.520 -3.927 0.756) 4.727 1.403 ( 2.192 0.348 -1.858) 2.894 1.403 ( 2.192 0.348 1.858) 2.894 1.513 ( 5.840 -0.931 -2.136) 6.287 1.513 ( 5.840 -0.931 2.136) 6.287 1.662 ( 6.848 2.781 -1.012) 7.460 1.662 ( 6.848 2.781 1.012) 7.460 1.762 ( 2.113 0.893 -0.890) 2.461 1.762 ( 2.113 0.893 0.890) 2.461 1.872 ( -1.097 -0.729 -0.967) 1.634 1.872 ( -1.097 -0.729 0.967) 1.634 1.957 ( -1.880 -0.482 -2.466) 3.138 1.957 ( -1.880 -0.482 2.466) 3.138 2.065 ( 1.071 1.602 -0.632) 2.028 2.065 ( 1.071 1.602 0.632) 2.028 2.160 ( -0.710 -1.826 -0.445) 2.010 2.160 ( -0.710 -1.826 0.445) 2.010 2.309 ( 1.808 -1.035 -1.847) 2.784 2.309 ( 1.808 -1.035 1.847) 2.784 2.414 ( -0.477 0.270 -2.384) 2.447 2.414 ( -0.477 0.270 2.384) 2.447 2.481 ( 1.884 -1.211 -1.190) 2.536 2.481 ( 1.884 -1.211 1.190) 2.536 2.634 ( 5.818 2.075 -1.813) 6.437 2.634 ( 5.818 2.075 1.813) 6.437 2.780 ( -0.463 0.234 -1.728) 1.804 2.780 ( -0.463 0.234 1.728) 1.804 3.359 ( 3.052 -0.425 -1.823) 3.580 3.359 ( 3.052 -0.425 1.823) 3.580 4.083 ( -9.405 0.006 -2.916) 9.847 4.083 ( -9.405 0.006 2.916) 9.847 4.725 ( 10.597 -0.642 -6.893) 12.658 4.725 ( 10.597 -0.642 6.893) 12.658 5.249 ( 4.818 -3.048 -2.152) 6.094 5.249 ( 4.818 -3.048 2.152) 6.094 5.488 ( 0.817 -2.977 -3.516) 4.679 5.488 ( 0.817 -2.977 3.516) 4.679 5.867 ( -1.465 -3.991 -4.144) 5.937 5.867 ( -1.465 -3.991 4.144) 5.937 6.156 ( -1.805 0.720 -1.234) 2.302 6.156 ( -1.805 0.720 1.234) 2.302 6.372 ( 3.452 2.627 -2.635) 5.075 6.372 ( 3.452 2.627 2.635) 5.075 6.695 ( -5.547 0.320 -5.753) 7.998 6.695 ( -5.547 0.320 5.753) 7.998 7.099 ( -1.378 -1.213 -1.076) 2.128 7.099 ( -1.378 -1.213 1.076) 2.128 7.338 ( 0.502 -0.339 -1.180) 1.326 7.338 ( 0.502 -0.339 1.180) 1.326 7.846 ( -2.217 -1.266 -1.392) 2.908 7.846 ( -2.217 -1.266 1.392) 2.908 8.096 ( 3.908 0.594 -0.731) 4.020 8.096 ( 3.908 0.594 0.731) 4.020 8.325 ( 4.469 -2.945 -0.645) 5.391 8.325 ( 4.469 -2.945 0.645) 5.391 8.526 ( 1.626 -0.148 -0.506) 1.709 8.526 ( 1.626 -0.148 0.506) 1.709 8.680 ( -0.550 1.917 -1.881) 2.741 8.680 ( -0.550 1.917 1.881) 2.741 8.793 ( -2.214 0.510 -6.024) 6.438 8.793 ( -2.214 0.510 6.024) 6.438 9.037 ( -1.509 0.725 -1.099) 2.003 9.037 ( -1.509 0.725 1.099) 2.003 9.517 ( 0.035 -0.368 -2.243) 2.273 9.517 ( 0.035 -0.368 2.243) 2.273 9.877 ( -0.813 -0.390 -1.165) 1.473 9.877 ( -0.813 -0.390 1.165) 1.473 ======================= Grid point 167 (56/64) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 0.177 -1.561) 1.571 0.853 ( 0.000 0.177 1.561) 1.571 1.139 ( 0.000 3.342 -2.377) 4.101 1.139 ( 0.000 3.342 2.377) 4.101 1.280 ( 0.000 -4.302 -0.867) 4.389 1.280 ( 0.000 -4.302 0.867) 4.389 1.400 ( 0.000 0.810 -0.890) 1.203 1.400 ( 0.000 0.810 0.890) 1.203 1.632 ( 0.000 -1.493 -2.242) 2.694 1.632 ( 0.000 -1.493 2.242) 2.694 1.731 ( 0.000 0.185 -1.143) 1.158 1.731 ( 0.000 0.185 1.143) 1.158 1.797 ( 0.000 0.049 -2.569) 2.569 1.797 ( -0.000 0.049 2.569) 2.569 1.862 ( 0.000 -0.448 -2.091) 2.138 1.862 ( -0.000 -0.448 2.091) 2.138 1.949 ( 0.000 0.561 -1.167) 1.295 1.949 ( 0.000 0.561 1.167) 1.295 2.025 ( 0.000 3.940 -0.672) 3.997 2.025 ( 0.000 3.940 0.672) 3.997 2.141 ( 0.000 -2.087 -1.337) 2.479 2.141 ( -0.000 -2.087 1.337) 2.479 2.326 ( 0.000 -0.435 -1.396) 1.462 2.326 ( 0.000 -0.435 1.396) 1.462 2.415 ( 0.000 -0.293 -1.859) 1.882 2.415 ( 0.000 -0.293 1.859) 1.882 2.493 ( 0.000 -1.427 -0.078) 1.429 2.493 ( 0.000 -1.427 0.078) 1.429 2.709 ( 0.000 -0.772 -0.107) 0.779 2.709 ( 0.000 -0.772 0.107) 0.779 2.799 ( 0.000 2.957 -0.014) 2.957 2.799 ( 0.000 2.957 0.014) 2.957 3.426 ( 0.000 -0.519 -0.203) 0.557 3.426 ( 0.000 -0.519 0.203) 0.557 3.944 ( 0.000 -0.171 -0.005) 0.171 3.944 ( 0.000 -0.171 0.005) 0.171 4.844 ( 0.000 -1.309 -0.216) 1.327 4.844 ( 0.000 -1.309 0.216) 1.327 5.313 ( 0.000 -2.133 -0.785) 2.273 5.313 ( 0.000 -2.133 0.785) 2.273 5.494 ( 0.000 -2.831 -0.615) 2.897 5.494 ( 0.000 -2.831 0.615) 2.897 5.849 ( 0.000 -4.669 -0.038) 4.670 5.849 ( 0.000 -4.669 0.038) 4.670 6.135 ( 0.000 0.560 -1.340) 1.452 6.135 ( 0.000 0.560 1.340) 1.452 6.435 ( 0.000 -1.018 -1.983) 2.229 6.435 ( 0.000 -1.018 1.983) 2.229 6.609 ( 0.000 4.105 -3.784) 5.583 6.609 ( 0.000 4.105 3.784) 5.583 7.083 ( 0.000 -1.279 -0.376) 1.334 7.083 ( 0.000 -1.279 0.376) 1.334 7.344 ( 0.000 -0.447 -0.390) 0.593 7.344 ( 0.000 -0.447 0.390) 0.593 7.815 ( 0.000 -1.254 -0.749) 1.460 7.815 ( 0.000 -1.254 0.749) 1.460 8.149 ( 0.000 0.553 -0.759) 0.939 8.149 ( 0.000 0.553 0.759) 0.939 8.381 ( 0.000 -3.097 -0.382) 3.120 8.381 ( 0.000 -3.097 0.382) 3.120 8.545 ( 0.000 -0.931 -0.690) 1.159 8.545 ( 0.000 -0.931 0.690) 1.159 8.654 ( 0.000 1.916 -3.640) 4.113 8.654 ( 0.000 1.916 3.640) 4.113 8.782 ( 0.000 1.381 -3.282) 3.561 8.782 ( 0.000 1.381 3.282) 3.561 9.017 ( 0.000 0.950 -1.345) 1.647 9.017 ( 0.000 0.950 1.345) 1.647 9.517 ( 0.000 -0.366 -1.787) 1.824 9.517 ( 0.000 -0.366 1.787) 1.824 9.867 ( 0.000 -0.378 -0.131) 0.400 9.867 ( 0.000 -0.378 0.131) 0.400 ======================= Grid point 175 (57/64) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 0.000 -4.714 -12.029) 12.920 0.672 ( 0.000 -4.714 12.029) 12.920 0.849 ( 0.000 3.643 -5.425) 6.535 0.849 ( 0.000 3.643 5.425) 6.535 1.097 ( 0.000 -2.612 -2.269) 3.460 1.097 ( 0.000 -2.612 2.269) 3.460 1.202 ( 0.000 -2.019 -2.526) 3.234 1.202 ( 0.000 -2.019 2.526) 3.234 1.467 ( 0.000 4.360 -4.683) 6.398 1.467 ( 0.000 4.360 4.683) 6.398 1.505 ( 0.000 1.135 -2.551) 2.792 1.505 ( 0.000 1.135 2.551) 2.792 1.635 ( 0.000 0.530 -2.714) 2.765 1.635 ( 0.000 0.530 2.714) 2.765 1.834 ( 0.000 0.348 -2.534) 2.558 1.834 ( 0.000 0.348 2.534) 2.558 2.012 ( 0.000 -2.195 -1.696) 2.774 2.012 ( 0.000 -2.195 1.696) 2.774 2.079 ( 0.000 4.335 -3.083) 5.319 2.079 ( 0.000 4.335 3.083) 5.319 2.139 ( 0.000 -1.195 -1.378) 1.824 2.139 ( 0.000 -1.195 1.378) 1.824 2.157 ( 0.000 0.215 -4.271) 4.277 2.157 ( 0.000 0.215 4.271) 4.277 2.426 ( 0.000 -4.325 -4.347) 6.133 2.426 ( 0.000 -4.325 4.347) 6.133 2.450 ( 0.000 -1.024 -4.253) 4.375 2.450 ( 0.000 -1.024 4.253) 4.375 2.599 ( 0.000 2.042 -2.820) 3.482 2.599 ( 0.000 2.042 2.820) 3.482 2.828 ( 0.000 -0.242 -1.470) 1.490 2.828 ( 0.000 -0.242 1.470) 1.490 3.337 ( 0.000 0.115 -3.385) 3.387 3.337 ( 0.000 0.115 3.385) 3.387 4.330 ( 0.000 -0.139 -3.353) 3.356 4.330 ( 0.000 -0.139 3.353) 3.356 4.362 ( 0.000 4.239 -21.591) 22.003 4.362 ( 0.000 4.239 21.591) 22.003 4.991 ( 0.000 -5.584 -4.857) 7.401 4.991 ( 0.000 -5.584 4.857) 7.401 5.386 ( 0.000 -2.815 -5.963) 6.594 5.386 ( 0.000 -2.815 5.963) 6.594 5.873 ( 0.000 -0.709 -9.511) 9.537 5.873 ( 0.000 -0.709 9.511) 9.537 6.234 ( 0.000 0.581 -1.031) 1.184 6.234 ( 0.000 0.581 1.031) 1.184 6.377 ( 0.000 0.931 -7.286) 7.345 6.377 ( 0.000 0.931 7.286) 7.345 6.788 ( 0.000 -1.566 -6.785) 6.963 6.788 ( 0.000 -1.566 6.785) 6.963 7.136 ( 0.000 -0.524 -1.446) 1.538 7.136 ( 0.000 -0.524 1.446) 1.538 7.300 ( 0.000 -1.440 -0.976) 1.740 7.300 ( 0.000 -1.440 0.976) 1.740 7.820 ( 0.000 2.174 -6.895) 7.229 7.820 ( 0.000 2.174 6.895) 7.229 8.121 ( 0.000 -3.095 -1.002) 3.253 8.121 ( 0.000 -3.095 1.002) 3.253 8.135 ( 0.000 -0.421 -1.922) 1.968 8.135 ( 0.000 -0.421 1.922) 1.968 8.380 ( 0.000 0.386 -0.695) 0.795 8.380 ( 0.000 0.386 0.695) 0.795 8.727 ( 0.000 1.160 -3.361) 3.555 8.727 ( 0.000 1.160 3.361) 3.555 8.888 ( 0.000 -0.254 -6.122) 6.127 8.888 ( 0.000 -0.254 6.122) 6.127 9.080 ( 0.000 0.047 -1.143) 1.144 9.080 ( 0.000 0.047 1.143) 1.144 9.509 ( 0.000 -0.252 -2.490) 2.503 9.509 ( 0.000 -0.252 2.490) 2.503 9.895 ( 0.000 -0.433 -2.275) 2.315 9.895 ( 0.000 -0.433 2.275) 2.315 ======================= Grid point 177 (58/64) ======================= q-point: ( 0.17 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 2.608 -3.681 -10.206) 11.158 0.685 ( 2.608 -3.681 10.206) 11.158 1.030 ( 11.610 2.159 -2.919) 12.164 1.030 ( 11.610 2.159 2.919) 12.164 1.151 ( 1.966 -1.001 -2.295) 3.183 1.151 ( 1.966 -1.001 2.295) 3.183 1.297 ( 8.392 -2.888 -2.021) 9.102 1.297 ( 8.392 -2.888 2.021) 9.102 1.455 ( 0.104 3.828 -3.672) 5.305 1.455 ( 0.104 3.828 3.672) 5.305 1.605 ( 3.263 1.401 -2.559) 4.377 1.605 ( 3.263 1.401 2.559) 4.377 1.695 ( 8.283 0.250 -1.778) 8.475 1.695 ( 8.283 0.250 1.778) 8.475 1.838 ( 1.240 -0.948 -2.772) 3.181 1.838 ( 1.240 -0.948 2.772) 3.181 1.948 ( -3.874 -0.677 -2.712) 4.777 1.948 ( -3.874 -0.677 2.712) 4.777 2.097 ( 1.084 2.628 -1.841) 3.386 2.097 ( 1.084 2.628 1.841) 3.386 2.126 ( 0.046 0.188 -1.949) 1.959 2.126 ( 0.046 0.188 1.949) 1.959 2.216 ( 3.526 -0.381 -3.578) 5.038 2.216 ( 3.526 -0.381 3.578) 5.038 2.406 ( -0.947 -2.684 -3.976) 4.890 2.406 ( -0.947 -2.684 3.976) 4.890 2.457 ( 0.216 -1.202 -4.172) 4.347 2.457 ( 0.216 -1.202 4.172) 4.347 2.605 ( 0.844 1.484 -2.201) 2.785 2.605 ( 0.844 1.484 2.201) 2.785 2.806 ( -1.600 -0.043 -1.624) 2.280 2.806 ( -1.600 -0.043 1.624) 2.280 3.331 ( -0.237 0.028 -2.856) 2.866 3.331 ( -0.237 0.028 2.856) 2.866 4.259 ( -6.021 0.160 -3.006) 6.732 4.259 ( -6.021 0.160 3.006) 6.732 4.489 ( 10.095 2.239 -16.531) 19.498 4.489 ( 10.095 2.239 16.531) 19.498 5.045 ( 4.720 -5.088 -3.946) 7.983 5.045 ( 4.720 -5.088 3.946) 7.983 5.397 ( 0.893 -2.936 -5.656) 6.435 5.397 ( 0.893 -2.936 5.656) 6.435 5.852 ( -1.921 -1.116 -8.209) 8.504 5.852 ( -1.921 -1.116 8.209) 8.504 6.222 ( -1.046 1.174 -1.033) 1.881 6.222 ( -1.046 1.174 1.033) 1.881 6.381 ( 0.436 0.908 -6.697) 6.772 6.381 ( 0.436 0.908 6.697) 6.772 6.757 ( -2.572 -1.385 -6.506) 7.132 6.757 ( -2.572 -1.385 6.506) 7.132 7.111 ( -1.913 -0.925 -1.169) 2.425 7.111 ( -1.913 -0.925 1.169) 2.425 7.312 ( 0.931 -0.875 -1.185) 1.742 7.312 ( 0.931 -0.875 1.185) 1.742 7.851 ( 1.347 0.859 -5.198) 5.438 7.851 ( 1.347 0.859 5.198) 5.438 8.073 ( -1.873 0.199 -1.269) 2.271 8.073 ( -1.873 0.199 1.269) 2.271 8.169 ( 3.346 -2.938 -0.962) 4.556 8.169 ( 3.346 -2.938 0.962) 4.556 8.454 ( 4.627 0.062 -0.775) 4.691 8.454 ( 4.627 0.062 0.775) 4.691 8.726 ( 0.130 1.531 -2.905) 3.286 8.726 ( 0.130 1.531 2.905) 3.286 8.855 ( -2.789 -0.180 -5.752) 6.395 8.855 ( -2.789 -0.180 5.752) 6.395 9.074 ( -0.651 0.285 -1.017) 1.241 9.074 ( -0.651 0.285 1.017) 1.241 9.509 ( -0.000 -0.279 -2.361) 2.378 9.509 ( -0.000 -0.279 2.361) 2.378 9.886 ( -0.758 -0.424 -2.035) 2.213 9.886 ( -0.758 -0.424 2.035) 2.213 ======================= Grid point 179 (59/64) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 5.066 -2.003 -5.590) 7.805 0.779 ( 5.066 -2.003 5.590) 7.805 1.164 ( 2.515 -1.297 -1.787) 3.346 1.164 ( 2.515 -1.297 1.787) 3.346 1.225 ( 1.421 2.292 -1.683) 3.179 1.225 ( 1.421 2.292 1.683) 3.179 1.412 ( 2.321 -1.585 -1.364) 3.124 1.412 ( 2.321 -1.585 1.364) 3.124 1.504 ( 5.269 2.069 -3.049) 6.430 1.504 ( 5.269 2.069 3.049) 6.430 1.701 ( 4.191 0.680 -0.352) 4.261 1.701 ( 4.191 0.680 0.352) 4.261 1.778 ( 0.963 0.418 -1.308) 1.678 1.778 ( 0.963 0.418 1.308) 1.678 1.850 ( 0.067 -1.594 -1.561) 2.232 1.850 ( 0.067 -1.594 1.561) 2.232 1.940 ( 0.343 -0.813 -2.289) 2.453 1.940 ( 0.343 -0.813 2.289) 2.453 2.104 ( 0.074 0.339 -2.232) 2.259 2.104 ( 0.074 0.339 2.232) 2.259 2.155 ( 0.600 3.037 -2.917) 4.254 2.155 ( 0.600 3.037 2.917) 4.254 2.273 ( 1.172 -1.804 -1.939) 2.896 2.273 ( 1.172 -1.804 1.939) 2.896 2.404 ( 0.240 -1.375 -3.046) 3.350 2.404 ( 0.240 -1.375 3.046) 3.350 2.468 ( 0.814 -0.531 -1.436) 1.733 2.468 ( 0.814 -0.531 1.436) 1.733 2.664 ( 4.039 0.854 -0.386) 4.147 2.664 ( 4.039 0.854 0.386) 4.147 2.794 ( 2.085 0.942 -2.044) 3.068 2.794 ( 2.085 0.942 2.044) 3.068 3.351 ( 2.694 -0.318 -1.937) 3.333 3.351 ( 2.694 -0.318 1.937) 3.333 4.083 ( -9.641 -0.040 -2.363) 9.927 4.083 ( -9.641 -0.040 2.363) 9.927 4.713 ( 8.773 -0.396 -7.665) 11.657 4.713 ( 8.773 -0.396 7.665) 11.657 5.174 ( 6.558 -3.554 -2.187) 7.773 5.174 ( 6.558 -3.554 2.187) 7.773 5.416 ( 0.578 -3.257 -4.337) 5.455 5.416 ( 0.578 -3.257 4.337) 5.455 5.797 ( -2.827 -2.198 -4.657) 5.874 5.797 ( -2.827 -2.198 4.657) 5.874 6.195 ( -1.263 2.273 -0.856) 2.738 6.195 ( -1.263 2.273 0.856) 2.738 6.396 ( 0.926 0.003 -5.107) 5.190 6.396 ( 0.926 0.003 5.107) 5.190 6.695 ( -2.759 -0.415 -5.325) 6.012 6.695 ( -2.759 -0.415 5.325) 6.012 7.070 ( -1.590 -1.294 -0.848) 2.218 7.070 ( -1.590 -1.294 0.848) 2.218 7.330 ( 0.589 -0.389 -0.935) 1.171 7.330 ( 0.589 -0.389 0.935) 1.171 7.828 ( -2.369 -0.284 -2.024) 3.129 7.828 ( -2.369 -0.284 2.024) 3.129 8.110 ( 3.769 0.730 -0.214) 3.845 8.110 ( 3.769 0.730 0.214) 3.845 8.255 ( 4.026 -3.209 -0.755) 5.204 8.255 ( 4.026 -3.209 0.755) 5.204 8.519 ( 1.098 -0.442 -1.055) 1.586 8.519 ( 1.098 -0.442 1.055) 1.586 8.731 ( -0.609 2.459 -2.373) 3.472 8.731 ( -0.609 2.459 2.373) 3.472 8.798 ( -1.134 -0.110 -4.660) 4.798 8.798 ( -1.134 -0.110 4.660) 4.798 9.054 ( -1.046 0.782 -1.292) 1.837 9.054 ( -1.046 0.782 1.292) 1.837 9.509 ( -0.005 -0.351 -2.016) 2.046 9.509 ( -0.005 -0.351 2.016) 2.046 9.867 ( -0.794 -0.411 -1.258) 1.543 9.867 ( -0.794 -0.411 1.258) 1.543 ======================= Grid point 181 (60/64) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.000 -1.153 -1.276) 1.720 0.846 ( 0.000 -1.153 1.276) 1.720 1.194 ( 0.000 -1.789 -2.021) 2.699 1.194 ( 0.000 -1.789 2.021) 2.699 1.220 ( 0.000 3.226 -0.656) 3.292 1.220 ( 0.000 3.226 0.656) 3.292 1.424 ( 0.000 -0.258 -0.802) 0.843 1.424 ( 0.000 -0.258 0.802) 0.843 1.593 ( 0.000 -0.789 -1.819) 1.983 1.593 ( 0.000 -0.789 1.819) 1.983 1.720 ( 0.000 -0.132 -1.672) 1.677 1.720 ( 0.000 -0.132 1.672) 1.677 1.807 ( 0.000 -0.903 -0.521) 1.043 1.807 ( 0.000 -0.903 0.521) 1.043 1.869 ( 0.000 1.375 -1.657) 2.153 1.869 ( 0.000 1.375 1.657) 2.153 1.936 ( 0.000 -1.568 -0.547) 1.661 1.936 ( 0.000 -1.568 0.547) 1.661 2.104 ( 0.000 0.597 -0.079) 0.602 2.104 ( 0.000 0.597 0.079) 0.602 2.138 ( 0.000 4.307 -1.522) 4.569 2.138 ( 0.000 4.307 1.522) 4.569 2.281 ( 0.000 -3.037 -0.848) 3.153 2.281 ( 0.000 -3.037 0.848) 3.153 2.406 ( 0.000 -0.985 -0.692) 1.204 2.406 ( 0.000 -0.985 0.692) 1.204 2.474 ( 0.000 -0.515 -0.278) 0.585 2.474 ( 0.000 -0.515 0.278) 0.585 2.695 ( 0.000 -0.328 -0.074) 0.337 2.695 ( 0.000 -0.328 0.074) 0.337 2.860 ( 0.000 2.442 -0.008) 2.442 2.860 ( 0.000 2.442 0.008) 2.442 3.414 ( 0.000 -0.603 -0.292) 0.670 3.414 ( 0.000 -0.603 0.292) 0.670 3.940 ( 0.000 -0.193 -0.028) 0.195 3.940 ( 0.000 -0.193 0.028) 0.195 4.812 ( 0.000 -1.486 -0.220) 1.502 4.812 ( 0.000 -1.486 0.220) 1.502 5.264 ( 0.000 -2.197 -0.629) 2.285 5.264 ( 0.000 -2.197 0.629) 2.285 5.419 ( 0.000 -3.558 -0.516) 3.595 5.419 ( 0.000 -3.558 0.516) 3.595 5.758 ( 0.000 -3.153 -0.003) 3.153 5.758 ( 0.000 -3.153 0.003) 3.153 6.179 ( 0.000 2.767 -0.763) 2.870 6.179 ( 0.000 2.767 0.763) 2.870 6.410 ( 0.000 -1.068 -3.025) 3.208 6.410 ( 0.000 -1.068 3.025) 3.208 6.661 ( 0.000 0.630 -4.338) 4.383 6.661 ( 0.000 0.630 4.338) 4.383 7.052 ( 0.000 -1.399 -0.457) 1.471 7.052 ( 0.000 -1.399 0.457) 1.471 7.336 ( 0.000 -0.267 -0.082) 0.280 7.336 ( 0.000 -0.267 0.082) 0.280 7.799 ( 0.000 -0.204 -0.191) 0.280 7.799 ( 0.000 -0.204 0.191) 0.280 8.160 ( 0.000 0.523 -0.938) 1.074 8.160 ( 0.000 0.523 0.938) 1.074 8.307 ( 0.000 -3.430 -0.763) 3.514 8.307 ( 0.000 -3.430 0.763) 3.514 8.523 ( 0.000 -0.852 -0.070) 0.855 8.523 ( 0.000 -0.852 0.070) 0.855 8.708 ( 0.000 2.491 -2.371) 3.439 8.708 ( 0.000 2.491 2.371) 3.439 8.802 ( 0.000 0.563 -2.518) 2.580 8.802 ( 0.000 0.563 2.518) 2.580 9.040 ( 0.000 1.039 -1.599) 1.907 9.040 ( 0.000 1.039 1.599) 1.907 9.509 ( 0.000 -0.397 -1.766) 1.810 9.509 ( 0.000 -0.397 1.766) 1.810 9.858 ( 0.000 -0.403 -0.137) 0.426 9.858 ( 0.000 -0.403 0.137) 0.426 ======================= Grid point 189 (61/64) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 0.000 0.000 -0.780) 0.780 0.620 ( 0.000 0.000 0.780) 0.780 0.894 ( 0.000 0.000 -0.577) 0.577 0.894 ( 0.000 0.000 0.577) 0.577 1.063 ( 0.000 0.000 -2.239) 2.239 1.063 ( 0.000 0.000 2.239) 2.239 1.173 ( 0.000 0.000 -3.491) 3.491 1.173 ( 0.000 0.000 3.491) 3.491 1.518 ( 0.000 0.000 -2.396) 2.396 1.518 ( 0.000 0.000 2.396) 2.396 1.547 ( 0.000 0.000 -4.422) 4.422 1.547 ( 0.000 0.000 4.422) 4.422 1.620 ( 0.000 0.000 -1.878) 1.878 1.620 ( 0.000 0.000 1.878) 1.878 1.822 ( 0.000 0.000 -3.015) 3.015 1.822 ( 0.000 0.000 3.015) 3.015 1.985 ( 0.000 0.000 -0.566) 0.566 1.985 ( 0.000 0.000 0.566) 0.566 2.100 ( 0.000 0.000 -0.346) 0.346 2.100 ( 0.000 0.000 0.346) 0.346 2.163 ( 0.000 0.000 -2.354) 2.354 2.163 ( 0.000 0.000 2.354) 2.354 2.196 ( 0.000 0.000 -6.018) 6.018 2.196 ( 0.000 0.000 6.018) 6.018 2.344 ( 0.000 0.000 -1.077) 1.077 2.344 ( 0.000 -0.000 1.077) 1.077 2.437 ( 0.000 0.000 -4.720) 4.720 2.437 ( 0.000 0.000 4.720) 4.720 2.621 ( 0.000 0.000 -1.429) 1.429 2.621 ( 0.000 0.000 1.429) 1.429 2.824 ( 0.000 0.000 -0.114) 0.114 2.824 ( 0.000 0.000 0.114) 0.114 3.339 ( 0.000 0.000 -3.406) 3.406 3.339 ( 0.000 0.000 3.406) 3.406 4.328 ( 0.000 0.000 -3.212) 3.212 4.328 ( 0.000 0.000 3.212) 3.212 4.415 ( 0.000 0.000 -20.041) 20.041 4.415 ( 0.000 0.000 20.041) 20.041 4.922 ( 0.000 0.000 -3.363) 3.363 4.922 ( 0.000 0.000 3.363) 3.363 5.353 ( 0.000 0.000 -5.065) 5.065 5.353 ( 0.000 0.000 5.065) 5.065 5.869 ( 0.000 0.000 -10.041) 10.041 5.869 ( 0.000 0.000 10.041) 10.041 6.241 ( 0.000 0.000 -0.921) 0.921 6.241 ( 0.000 0.000 0.921) 0.921 6.380 ( 0.000 0.000 -8.484) 8.484 6.380 ( 0.000 0.000 8.484) 8.484 6.774 ( 0.000 0.000 -5.217) 5.217 6.774 ( 0.000 0.000 5.217) 5.217 7.130 ( 0.000 0.000 -1.466) 1.466 7.130 ( 0.000 0.000 1.466) 1.466 7.282 ( 0.000 0.000 -0.576) 0.576 7.282 ( 0.000 0.000 0.576) 0.576 7.848 ( 0.000 0.000 -7.528) 7.528 7.848 ( 0.000 0.000 7.528) 7.528 8.083 ( 0.000 0.000 -0.377) 0.377 8.083 ( 0.000 0.000 0.377) 0.377 8.131 ( 0.000 0.000 -1.279) 1.279 8.131 ( 0.000 0.000 1.279) 1.279 8.384 ( 0.000 0.000 -0.148) 0.148 8.384 ( 0.000 0.000 0.148) 0.148 8.738 ( 0.000 0.000 -1.803) 1.803 8.738 ( 0.000 0.000 1.803) 1.803 8.886 ( 0.000 0.000 -2.215) 2.215 8.886 ( 0.000 0.000 2.215) 2.215 9.081 ( 0.000 0.000 -1.052) 1.052 9.081 ( 0.000 0.000 1.052) 1.052 9.506 ( 0.000 0.000 -1.353) 1.353 9.506 ( 0.000 0.000 1.353) 1.353 9.890 ( 0.000 0.000 -2.449) 2.449 9.890 ( 0.000 0.000 2.449) 2.449 ======================= Grid point 193 (62/64) ======================= q-point: ( 0.17 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 3.262 0.000 -1.496) 3.588 0.642 ( 3.262 0.000 1.496) 3.588 1.057 ( 10.223 -0.000 -0.057) 10.223 1.057 ( 10.223 -0.000 0.057) 10.223 1.143 ( 2.574 0.000 -2.230) 3.406 1.143 ( 2.574 0.000 2.230) 3.406 1.255 ( 8.915 0.000 -2.844) 9.357 1.255 ( 8.915 0.000 2.844) 9.357 1.529 ( 1.286 0.000 -2.970) 3.237 1.529 ( 1.286 0.000 2.970) 3.237 1.594 ( 0.866 0.000 -0.859) 1.219 1.594 ( 0.866 0.000 0.859) 1.219 1.702 ( 9.446 0.000 -2.135) 9.685 1.702 ( 9.446 0.000 2.135) 9.685 1.817 ( 0.155 0.000 -2.601) 2.605 1.817 ( 0.155 0.000 2.601) 2.605 1.936 ( -3.604 0.000 -2.370) 4.313 1.936 ( -3.604 0.000 2.370) 4.313 2.099 ( 0.004 0.000 -0.021) 0.021 2.099 ( 0.004 0.000 0.021) 0.021 2.179 ( 2.409 0.000 -3.245) 4.042 2.179 ( 2.409 0.000 3.245) 4.042 2.224 ( 1.235 0.000 -2.580) 2.861 2.224 ( 1.235 0.000 2.580) 2.861 2.352 ( 0.898 0.000 -1.880) 2.084 2.352 ( 0.898 0.000 1.880) 2.084 2.441 ( 0.426 0.000 -4.891) 4.910 2.441 ( 0.426 0.000 4.891) 4.910 2.622 ( 0.442 0.000 -1.456) 1.521 2.622 ( 0.442 0.000 1.456) 1.521 2.806 ( -1.355 0.000 -0.191) 1.368 2.806 ( -1.355 0.000 0.191) 1.368 3.332 ( -0.357 0.000 -2.849) 2.871 3.332 ( -0.357 0.000 2.849) 2.871 4.261 ( -6.085 0.000 -2.879) 6.732 4.261 ( -6.085 0.000 2.879) 6.732 4.519 ( 8.497 0.000 -16.286) 18.369 4.519 ( 8.497 0.000 16.286) 18.369 4.982 ( 5.381 0.000 -2.924) 6.125 4.982 ( 5.381 0.000 2.924) 6.125 5.363 ( 0.800 0.000 -4.960) 5.024 5.363 ( 0.800 0.000 4.960) 5.024 5.843 ( -2.350 0.000 -8.459) 8.779 5.843 ( -2.350 0.000 8.459) 8.779 6.236 ( -0.427 0.000 -0.897) 0.993 6.236 ( -0.427 0.000 0.897) 0.993 6.384 ( 0.362 0.000 -8.035) 8.043 6.384 ( 0.362 0.000 8.035) 8.043 6.744 ( -2.487 0.000 -5.061) 5.639 6.744 ( -2.487 0.000 5.061) 5.639 7.100 ( -2.196 0.000 -1.085) 2.449 7.100 ( -2.196 0.000 1.085) 2.449 7.301 ( 1.331 0.000 -0.812) 1.559 7.301 ( 1.331 0.000 0.812) 1.559 7.863 ( 0.123 0.000 -5.775) 5.776 7.863 ( 0.123 0.000 5.775) 5.776 8.078 ( -0.887 0.000 -0.425) 0.984 8.078 ( -0.887 0.000 0.425) 0.984 8.132 ( 3.119 0.000 -1.323) 3.388 8.132 ( 3.119 0.000 1.323) 3.388 8.455 ( 4.372 0.000 -0.518) 4.402 8.455 ( 4.372 0.000 0.518) 4.402 8.742 ( 0.573 0.000 -1.463) 1.571 8.742 ( 0.573 0.000 1.463) 1.571 8.854 ( -2.779 0.000 -1.771) 3.296 8.854 ( -2.779 0.000 1.771) 3.296 9.077 ( -0.411 0.000 -0.945) 1.030 9.077 ( -0.411 0.000 0.945) 1.030 9.506 ( -0.035 0.000 -1.217) 1.217 9.506 ( -0.035 0.000 1.217) 1.217 9.881 ( -0.754 0.000 -2.197) 2.323 9.881 ( -0.754 0.000 2.197) 2.323 ======================= Grid point 197 (63/64) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 5.703 0.000 -1.343) 5.859 0.751 ( 5.703 0.000 1.343) 5.859 1.146 ( 1.900 0.000 -1.904) 2.690 1.146 ( 1.900 0.000 1.904) 2.690 1.277 ( 3.795 0.000 -0.341) 3.810 1.277 ( 3.795 0.000 0.341) 3.810 1.362 ( 2.045 0.000 -0.771) 2.186 1.362 ( 2.045 0.000 0.771) 2.186 1.551 ( 2.270 0.000 -1.549) 2.749 1.551 ( 2.270 0.000 1.549) 2.749 1.705 ( 6.513 0.000 -0.772) 6.559 1.705 ( 6.513 0.000 0.772) 6.559 1.773 ( -1.039 0.000 -0.319) 1.087 1.773 ( -1.039 -0.000 0.319) 1.087 1.829 ( 0.405 0.000 -3.138) 3.164 1.829 ( 0.405 0.000 3.138) 3.164 1.932 ( 1.086 -0.000 -1.263) 1.666 1.932 ( 1.086 -0.000 1.263) 1.666 2.101 ( 0.874 0.000 -1.423) 1.670 2.101 ( 0.874 0.000 1.423) 1.670 2.210 ( -0.910 0.000 -2.642) 2.795 2.210 ( -0.910 0.000 2.642) 2.795 2.256 ( 0.925 0.000 -0.743) 1.186 2.256 ( 0.925 0.000 0.743) 1.186 2.374 ( 0.779 0.000 -1.093) 1.342 2.374 ( 0.779 0.000 1.093) 1.342 2.461 ( 1.060 0.000 -1.744) 2.041 2.461 ( 1.060 0.000 1.744) 2.041 2.672 ( 3.237 0.000 -0.471) 3.271 2.672 ( 3.237 0.000 0.471) 3.271 2.806 ( 3.335 0.000 -1.129) 3.521 2.806 ( 3.335 0.000 1.129) 3.521 3.347 ( 2.410 0.000 -1.778) 2.995 3.347 ( 2.410 0.000 1.778) 2.995 4.082 ( -9.762 0.000 -1.922) 9.949 4.082 ( -9.762 0.000 1.922) 9.949 4.709 ( 7.505 0.000 -7.990) 10.962 4.709 ( 7.505 0.000 7.990) 10.962 5.131 ( 7.632 0.000 -1.837) 7.850 5.131 ( 7.632 0.000 1.837) 7.850 5.379 ( 0.402 0.000 -4.189) 4.208 5.379 ( 0.402 0.000 4.189) 4.208 5.776 ( -3.519 0.000 -4.623) 5.810 5.776 ( -3.519 0.000 4.623) 5.810 6.223 ( -0.707 0.000 -0.068) 0.710 6.223 ( -0.707 0.000 0.068) 0.710 6.393 ( 0.423 0.000 -6.025) 6.040 6.393 ( 0.423 0.000 6.025) 6.040 6.687 ( -2.356 0.000 -3.732) 4.413 6.687 ( -2.356 0.000 3.732) 4.413 7.055 ( -1.706 0.000 -0.580) 1.802 7.055 ( -1.706 0.000 0.580) 1.802 7.325 ( 0.780 0.000 -0.664) 1.024 7.325 ( 0.780 0.000 0.664) 1.024 7.827 ( -2.378 0.000 -2.266) 3.285 7.827 ( -2.378 0.000 2.266) 3.285 8.121 ( 3.574 0.000 -0.512) 3.610 8.121 ( 3.574 0.000 0.512) 3.610 8.216 ( 3.876 0.000 -0.927) 3.985 8.216 ( 3.876 0.000 0.927) 3.985 8.513 ( 0.841 0.000 -1.311) 1.558 8.513 ( 0.841 0.000 1.311) 1.558 8.762 ( -0.196 0.000 -1.761) 1.772 8.762 ( -0.196 0.000 1.761) 1.772 8.794 ( -1.011 0.000 -1.472) 1.786 8.794 ( -1.011 0.000 1.472) 1.786 9.063 ( -0.791 0.000 -0.576) 0.978 9.063 ( -0.791 0.000 0.576) 0.978 9.505 ( -0.056 0.000 -0.757) 0.759 9.505 ( -0.056 0.000 0.757) 0.759 9.863 ( -0.789 0.000 -1.355) 1.567 9.863 ( -0.789 0.000 1.355) 1.567 ======================= Grid point 201 (64/64) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 1.94e-05 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.297 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.729 ( -0.000 0.000 -0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.783 ( 0.000 0.000 -0.000) 0.000 1.783 ( 0.000 0.000 0.000) 0.000 1.888 ( -0.000 0.000 -0.000) 0.000 1.888 ( 0.000 0.000 0.000) 0.000 1.909 ( 0.000 -0.000 0.000) 0.000 1.909 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.190 ( -0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 -0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 -0.000 -0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.470 ( -0.000 0.000 -0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.937 ( -0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 4.794 ( 0.000 0.000 0.000) 0.000 4.794 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.726 ( 0.000 0.000 0.000) 0.000 5.726 ( 0.000 0.000 0.000) 0.000 6.214 ( -0.000 0.000 0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.399 ( 0.000 0.000 -0.000) 0.000 6.399 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.334 ( 0.000 0.000 0.000) 0.000 7.334 ( 0.000 0.000 0.000) 0.000 7.799 ( 0.000 0.000 0.000) 0.000 7.799 ( 0.000 0.000 0.000) 0.000 8.168 ( 0.000 0.000 0.000) 0.000 8.168 ( 0.000 0.000 0.000) 0.000 8.265 ( 0.000 0.000 0.000) 0.000 8.265 ( 0.000 0.000 0.000) 0.000 8.514 ( 0.000 0.000 0.000) 0.000 8.514 ( 0.000 0.000 0.000) 0.000 8.736 ( 0.000 0.000 0.000) 0.000 8.736 ( 0.000 0.000 0.000) 0.000 8.807 ( 0.000 0.000 0.000) 0.000 8.807 ( 0.000 0.000 0.000) 0.000 9.052 ( 0.000 0.000 0.000) 0.000 9.052 ( 0.000 0.000 0.000) 0.000 9.504 ( 0.000 0.000 0.000) 0.000 9.504 ( 0.000 0.000 0.000) 0.000 9.853 ( 0.000 0.000 0.000) 0.000 9.853 ( 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 3/15552 10.0 56.603 36.542 32.768 0.000 0.000 0.000 3/15552 20.0 17.196 8.430 7.224 0.000 0.000 0.000 3/15552 30.0 9.568 4.277 3.677 0.000 0.000 0.000 3/15552 40.0 6.611 2.842 2.481 0.000 0.000 0.000 3/15552 50.0 5.036 2.124 1.884 0.000 0.000 0.000 3/15552 60.0 4.056 1.694 1.524 0.000 0.000 0.000 3/15552 70.0 3.389 1.408 1.282 0.000 0.000 0.000 3/15552 80.0 2.908 1.205 1.108 0.000 0.000 0.000 3/15552 90.0 2.546 1.053 0.977 0.000 0.000 0.000 3/15552 100.0 2.265 0.936 0.875 0.000 0.000 0.000 3/15552 110.0 2.040 0.843 0.793 0.000 0.000 0.000 3/15552 120.0 1.857 0.767 0.726 0.000 0.000 0.000 3/15552 130.0 1.704 0.704 0.669 0.000 0.000 0.000 3/15552 140.0 1.575 0.650 0.621 0.000 0.000 0.000 3/15552 150.0 1.464 0.605 0.579 0.000 0.000 0.000 3/15552 160.0 1.368 0.565 0.543 0.000 0.000 0.000 3/15552 170.0 1.284 0.530 0.511 0.000 0.000 0.000 3/15552 180.0 1.210 0.500 0.483 0.000 0.000 0.000 3/15552 190.0 1.144 0.473 0.458 0.000 0.000 0.000 3/15552 200.0 1.086 0.448 0.435 0.000 0.000 0.000 3/15552 210.0 1.032 0.427 0.415 0.000 0.000 0.000 3/15552 220.0 0.984 0.407 0.396 0.000 0.000 0.000 3/15552 230.0 0.941 0.389 0.379 0.000 0.000 0.000 3/15552 240.0 0.901 0.372 0.363 0.000 0.000 0.000 3/15552 250.0 0.864 0.357 0.349 0.000 0.000 0.000 3/15552 260.0 0.830 0.343 0.336 0.000 0.000 0.000 3/15552 270.0 0.799 0.330 0.323 0.000 0.000 0.000 3/15552 280.0 0.770 0.318 0.312 0.000 0.000 0.000 3/15552 290.0 0.743 0.307 0.301 0.000 0.000 0.000 3/15552 300.0 0.718 0.297 0.291 0.000 0.000 0.000 3/15552 310.0 0.695 0.287 0.282 0.000 0.000 0.000 3/15552 320.0 0.673 0.278 0.273 0.000 0.000 0.000 3/15552 330.0 0.652 0.270 0.265 0.000 0.000 0.000 3/15552 340.0 0.633 0.262 0.257 0.000 0.000 0.000 3/15552 350.0 0.615 0.254 0.250 0.000 0.000 0.000 3/15552 360.0 0.597 0.247 0.243 0.000 0.000 0.000 3/15552 370.0 0.581 0.240 0.237 0.000 0.000 0.000 3/15552 380.0 0.566 0.234 0.231 0.000 0.000 0.000 3/15552 390.0 0.551 0.228 0.225 0.000 0.000 0.000 3/15552 400.0 0.537 0.222 0.219 0.000 0.000 0.000 3/15552 410.0 0.524 0.217 0.214 0.000 0.000 0.000 3/15552 420.0 0.512 0.211 0.209 0.000 0.000 0.000 3/15552 430.0 0.500 0.207 0.204 0.000 0.000 0.000 3/15552 440.0 0.488 0.202 0.199 0.000 0.000 0.000 3/15552 450.0 0.477 0.197 0.195 0.000 0.000 0.000 3/15552 460.0 0.467 0.193 0.191 0.000 0.000 0.000 3/15552 470.0 0.457 0.189 0.187 0.000 0.000 0.000 3/15552 480.0 0.447 0.185 0.183 0.000 0.000 0.000 3/15552 490.0 0.438 0.181 0.179 0.000 0.000 0.000 3/15552 500.0 0.429 0.178 0.176 0.000 0.000 0.000 3/15552 510.0 0.421 0.174 0.172 0.000 0.000 0.000 3/15552 520.0 0.413 0.171 0.169 0.000 0.000 0.000 3/15552 530.0 0.405 0.167 0.166 0.000 0.000 0.000 3/15552 540.0 0.398 0.164 0.163 0.000 0.000 0.000 3/15552 550.0 0.390 0.161 0.160 0.000 0.000 0.000 3/15552 560.0 0.383 0.158 0.157 0.000 0.000 0.000 3/15552 570.0 0.377 0.156 0.154 0.000 0.000 0.000 3/15552 580.0 0.370 0.153 0.152 0.000 0.000 0.000 3/15552 590.0 0.364 0.150 0.149 0.000 0.000 0.000 3/15552 600.0 0.358 0.148 0.147 0.000 0.000 0.000 3/15552 610.0 0.352 0.145 0.144 0.000 0.000 0.000 3/15552 620.0 0.346 0.143 0.142 0.000 0.000 0.000 3/15552 630.0 0.341 0.141 0.140 0.000 0.000 0.000 3/15552 640.0 0.335 0.139 0.137 0.000 0.000 0.000 3/15552 650.0 0.330 0.137 0.135 0.000 0.000 0.000 3/15552 660.0 0.325 0.134 0.133 0.000 0.000 0.000 3/15552 670.0 0.320 0.132 0.131 0.000 0.000 0.000 3/15552 680.0 0.316 0.130 0.129 0.000 0.000 0.000 3/15552 690.0 0.311 0.129 0.127 0.000 0.000 0.000 3/15552 700.0 0.307 0.127 0.126 0.000 0.000 0.000 3/15552 710.0 0.302 0.125 0.124 0.000 0.000 0.000 3/15552 720.0 0.298 0.123 0.122 0.000 0.000 0.000 3/15552 730.0 0.294 0.122 0.121 0.000 0.000 0.000 3/15552 740.0 0.290 0.120 0.119 0.000 0.000 0.000 3/15552 750.0 0.286 0.118 0.117 0.000 0.000 0.000 3/15552 760.0 0.282 0.117 0.116 0.000 0.000 0.000 3/15552 770.0 0.279 0.115 0.114 0.000 0.000 0.000 3/15552 780.0 0.275 0.114 0.113 0.000 0.000 0.000 3/15552 790.0 0.272 0.112 0.111 0.000 0.000 0.000 3/15552 800.0 0.268 0.111 0.110 0.000 0.000 0.000 3/15552 810.0 0.265 0.110 0.109 0.000 0.000 0.000 3/15552 820.0 0.262 0.108 0.107 0.000 0.000 0.000 3/15552 830.0 0.259 0.107 0.106 0.000 0.000 0.000 3/15552 840.0 0.255 0.106 0.105 0.000 0.000 0.000 3/15552 850.0 0.252 0.104 0.104 0.000 0.000 0.000 3/15552 860.0 0.250 0.103 0.102 0.000 0.000 0.000 3/15552 870.0 0.247 0.102 0.101 0.000 0.000 0.000 3/15552 880.0 0.244 0.101 0.100 0.000 0.000 0.000 3/15552 890.0 0.241 0.100 0.099 0.000 0.000 0.000 3/15552 900.0 0.238 0.099 0.098 0.000 0.000 0.000 3/15552 910.0 0.236 0.097 0.097 0.000 0.000 0.000 3/15552 920.0 0.233 0.096 0.096 0.000 0.000 0.000 3/15552 930.0 0.231 0.095 0.095 0.000 0.000 0.000 3/15552 940.0 0.228 0.094 0.094 0.000 0.000 0.000 3/15552 950.0 0.226 0.093 0.093 0.000 0.000 0.000 3/15552 960.0 0.224 0.092 0.092 0.000 0.000 0.000 3/15552 970.0 0.221 0.091 0.091 0.000 0.000 0.000 3/15552 980.0 0.219 0.091 0.090 0.000 0.000 0.000 3/15552 990.0 0.217 0.090 0.089 0.000 0.000 0.000 3/15552 1000.0 0.215 0.089 0.088 0.000 0.000 0.000 3/15552 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:23:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|