----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:53:04]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.597188801221600 0.000000000000000 0.000000000000000 b 0.000000000000000 4.880460869999999 0.000000000000000 c -5.529132486254288 0.000000000000000 11.394376470828465 Atomic positions (fractional): *1 Cu 0.80695891240079 0.86912419714319 0.24849319763349 63.546 2 Cu 0.19304108759921 0.36912419714319 0.25150680236651 63.546 3 Cu 0.19304108759921 0.13087580285681 0.75150680236651 63.546 4 Cu 0.80695891240079 0.63087580285681 0.74849319763349 63.546 *5 Te 0.72231808428486 0.50990856264620 0.35729966000006 127.600 6 Te 0.27768191571514 0.00990856264620 0.14270033999994 127.600 7 Te 0.27768191571514 0.49009143735380 0.64270033999994 127.600 8 Te 0.72231808428486 0.99009143735380 0.85729966000006 127.600 *9 Te 0.42248424343467 0.72281527593438 0.35913051695372 127.600 10 Te 0.57751575656533 0.22281527593438 0.14086948304628 127.600 11 Te 0.57751575656533 0.27718472406562 0.64086948304628 127.600 12 Te 0.42248424343467 0.77718472406562 0.85913051695372 127.600 *13 I 0.09293150451444 0.11579655342427 0.39047886484993 126.904 14 I 0.90706849548556 0.61579655342427 0.10952113515006 126.904 15 I 0.90706849548556 0.88420344657573 0.60952113515007 126.904 16 I 0.09293150451444 0.38420344657573 0.89047886484993 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.597188801221600 0.000000000000000 0.000000000000000 b 0.000000000000000 4.880460869999999 0.000000000000000 c -5.529132486254288 0.000000000000000 11.394376470828465 Atomic positions (fractional): *1 Cu 0.80695891240079 0.86912419714319 0.24849319763349 63.546 > 1 2 Cu 0.19304108759921 0.36912419714319 0.25150680236651 63.546 > 2 3 Cu 0.19304108759921 0.13087580285681 0.75150680236651 63.546 > 3 4 Cu 0.80695891240079 0.63087580285681 0.74849319763349 63.546 > 4 *5 Te 0.72231808428486 0.50990856264620 0.35729966000006 127.600 > 5 6 Te 0.27768191571514 0.00990856264620 0.14270033999994 127.600 > 6 7 Te 0.27768191571514 0.49009143735380 0.64270033999994 127.600 > 7 8 Te 0.72231808428486 0.99009143735380 0.85729966000006 127.600 > 8 *9 Te 0.42248424343467 0.72281527593438 0.35913051695372 127.600 > 9 10 Te 0.57751575656533 0.22281527593438 0.14086948304628 127.600 > 10 11 Te 0.57751575656533 0.27718472406562 0.64086948304628 127.600 > 11 12 Te 0.42248424343467 0.77718472406562 0.85913051695372 127.600 > 12 *13 I 0.09293150451444 0.11579655342427 0.39047886484993 126.904 > 13 14 I 0.90706849548556 0.61579655342427 0.10952113515006 126.904 > 14 15 I 0.90706849548556 0.88420344657573 0.60952113515007 126.904 > 15 16 I 0.09293150451444 0.38420344657573 0.89047886484993 126.904 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.194377602443200 0.000000000000000 0.000000000000000 b 0.000000000000000 14.641382609999997 0.000000000000000 c -5.529132486254288 0.000000000000000 11.394376470828465 Atomic positions (fractional): *1 Cu 0.40347945620039 0.28970806571440 0.24849319763349 63.546 > 1 2 Cu 0.90347945620039 0.28970806571440 0.24849319763349 63.546 > 1 3 Cu 0.40347945620039 0.62304139904773 0.24849319763349 63.546 > 1 4 Cu 0.90347945620039 0.62304139904773 0.24849319763349 63.546 > 1 5 Cu 0.40347945620039 0.95637473238106 0.24849319763349 63.546 > 1 6 Cu 0.90347945620039 0.95637473238106 0.24849319763349 63.546 > 1 7 Cu 0.09652054379961 0.12304139904773 0.25150680236651 63.546 > 2 8 Cu 0.59652054379961 0.12304139904773 0.25150680236651 63.546 > 2 9 Cu 0.09652054379961 0.45637473238106 0.25150680236651 63.546 > 2 10 Cu 0.59652054379961 0.45637473238106 0.25150680236651 63.546 > 2 11 Cu 0.09652054379961 0.78970806571440 0.25150680236651 63.546 > 2 12 Cu 0.59652054379961 0.78970806571440 0.25150680236651 63.546 > 2 13 Cu 0.09652054379961 0.04362526761894 0.75150680236651 63.546 > 3 14 Cu 0.59652054379961 0.04362526761894 0.75150680236651 63.546 > 3 15 Cu 0.09652054379961 0.37695860095227 0.75150680236651 63.546 > 3 16 Cu 0.59652054379961 0.37695860095227 0.75150680236651 63.546 > 3 17 Cu 0.09652054379961 0.71029193428560 0.75150680236651 63.546 > 3 18 Cu 0.59652054379961 0.71029193428560 0.75150680236651 63.546 > 3 19 Cu 0.40347945620039 0.21029193428560 0.74849319763349 63.546 > 4 20 Cu 0.90347945620039 0.21029193428560 0.74849319763349 63.546 > 4 21 Cu 0.40347945620039 0.54362526761894 0.74849319763349 63.546 > 4 22 Cu 0.90347945620039 0.54362526761894 0.74849319763349 63.546 > 4 23 Cu 0.40347945620039 0.87695860095227 0.74849319763349 63.546 > 4 24 Cu 0.90347945620039 0.87695860095227 0.74849319763349 63.546 > 4 *25 Te 0.36115904214243 0.16996952088207 0.35729966000006 127.600 > 5 26 Te 0.86115904214243 0.16996952088207 0.35729966000006 127.600 > 5 27 Te 0.36115904214243 0.50330285421540 0.35729966000006 127.600 > 5 28 Te 0.86115904214243 0.50330285421540 0.35729966000006 127.600 > 5 29 Te 0.36115904214243 0.83663618754873 0.35729966000006 127.600 > 5 30 Te 0.86115904214243 0.83663618754873 0.35729966000006 127.600 > 5 31 Te 0.13884095785757 0.00330285421540 0.14270033999994 127.600 > 6 32 Te 0.63884095785757 0.00330285421540 0.14270033999994 127.600 > 6 33 Te 0.13884095785757 0.33663618754873 0.14270033999994 127.600 > 6 34 Te 0.63884095785757 0.33663618754873 0.14270033999994 127.600 > 6 35 Te 0.13884095785757 0.66996952088207 0.14270033999994 127.600 > 6 36 Te 0.63884095785757 0.66996952088207 0.14270033999994 127.600 > 6 37 Te 0.13884095785757 0.16336381245127 0.64270033999994 127.600 > 7 38 Te 0.63884095785757 0.16336381245127 0.64270033999994 127.600 > 7 39 Te 0.13884095785757 0.49669714578460 0.64270033999994 127.600 > 7 40 Te 0.63884095785757 0.49669714578460 0.64270033999994 127.600 > 7 41 Te 0.13884095785757 0.83003047911793 0.64270033999994 127.600 > 7 42 Te 0.63884095785757 0.83003047911793 0.64270033999994 127.600 > 7 43 Te 0.36115904214243 0.33003047911793 0.85729966000006 127.600 > 8 44 Te 0.86115904214243 0.33003047911793 0.85729966000006 127.600 > 8 45 Te 0.36115904214243 0.66336381245127 0.85729966000006 127.600 > 8 46 Te 0.86115904214243 0.66336381245127 0.85729966000006 127.600 > 8 47 Te 0.36115904214243 0.99669714578460 0.85729966000006 127.600 > 8 48 Te 0.86115904214243 0.99669714578460 0.85729966000006 127.600 > 8 *49 Te 0.21124212171734 0.24093842531146 0.35913051695372 127.600 > 9 50 Te 0.71124212171734 0.24093842531146 0.35913051695372 127.600 > 9 51 Te 0.21124212171734 0.57427175864479 0.35913051695372 127.600 > 9 52 Te 0.71124212171734 0.57427175864479 0.35913051695372 127.600 > 9 53 Te 0.21124212171734 0.90760509197813 0.35913051695372 127.600 > 9 54 Te 0.71124212171734 0.90760509197813 0.35913051695372 127.600 > 9 55 Te 0.28875787828266 0.07427175864479 0.14086948304628 127.600 > 10 56 Te 0.78875787828266 0.07427175864479 0.14086948304628 127.600 > 10 57 Te 0.28875787828266 0.40760509197813 0.14086948304628 127.600 > 10 58 Te 0.78875787828266 0.40760509197813 0.14086948304628 127.600 > 10 59 Te 0.28875787828266 0.74093842531146 0.14086948304628 127.600 > 10 60 Te 0.78875787828266 0.74093842531146 0.14086948304628 127.600 > 10 61 Te 0.28875787828266 0.09239490802187 0.64086948304628 127.600 > 11 62 Te 0.78875787828266 0.09239490802187 0.64086948304628 127.600 > 11 63 Te 0.28875787828266 0.42572824135521 0.64086948304628 127.600 > 11 64 Te 0.78875787828266 0.42572824135521 0.64086948304628 127.600 > 11 65 Te 0.28875787828266 0.75906157468854 0.64086948304628 127.600 > 11 66 Te 0.78875787828266 0.75906157468854 0.64086948304628 127.600 > 11 67 Te 0.21124212171734 0.25906157468854 0.85913051695372 127.600 > 12 68 Te 0.71124212171734 0.25906157468854 0.85913051695372 127.600 > 12 69 Te 0.21124212171734 0.59239490802187 0.85913051695372 127.600 > 12 70 Te 0.71124212171734 0.59239490802187 0.85913051695372 127.600 > 12 71 Te 0.21124212171734 0.92572824135521 0.85913051695372 127.600 > 12 72 Te 0.71124212171734 0.92572824135521 0.85913051695372 127.600 > 12 *73 I 0.04646575225722 0.03859885114142 0.39047886484993 126.904 > 13 74 I 0.54646575225722 0.03859885114142 0.39047886484993 126.904 > 13 75 I 0.04646575225722 0.37193218447476 0.39047886484993 126.904 > 13 76 I 0.54646575225722 0.37193218447476 0.39047886484993 126.904 > 13 77 I 0.04646575225722 0.70526551780809 0.39047886484993 126.904 > 13 78 I 0.54646575225722 0.70526551780809 0.39047886484993 126.904 > 13 79 I 0.45353424774278 0.20526551780809 0.10952113515006 126.904 > 14 80 I 0.95353424774278 0.20526551780809 0.10952113515006 126.904 > 14 81 I 0.45353424774278 0.53859885114142 0.10952113515006 126.904 > 14 82 I 0.95353424774278 0.53859885114142 0.10952113515006 126.904 > 14 83 I 0.45353424774278 0.87193218447476 0.10952113515006 126.904 > 14 84 I 0.95353424774278 0.87193218447476 0.10952113515006 126.904 > 14 85 I 0.45353424774278 0.29473448219191 0.60952113515007 126.904 > 15 86 I 0.95353424774278 0.29473448219191 0.60952113515007 126.904 > 15 87 I 0.45353424774278 0.62806781552524 0.60952113515007 126.904 > 15 88 I 0.95353424774278 0.62806781552524 0.60952113515007 126.904 > 15 89 I 0.45353424774278 0.96140114885858 0.60952113515007 126.904 > 15 90 I 0.95353424774278 0.96140114885858 0.60952113515007 126.904 > 15 91 I 0.04646575225722 0.12806781552524 0.89047886484993 126.904 > 16 92 I 0.54646575225722 0.12806781552524 0.89047886484993 126.904 > 16 93 I 0.04646575225722 0.46140114885858 0.89047886484993 126.904 > 16 94 I 0.54646575225722 0.46140114885858 0.89047886484993 126.904 > 16 95 I 0.04646575225722 0.79473448219191 0.89047886484993 126.904 > 16 96 I 0.54646575225722 0.79473448219191 0.89047886484993 126.904 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.4971200 0.0000000 0.6809035 0.0000000 12.6037775 0.0000000 0.6809058 0.0000000 14.7291606 -------------------------- Born effective charges -------------------------- 1 Cu 0.6359945 0.1276058 0.1358469 0.0378915 0.4580204 0.6106023 0.0505081 0.5177419 0.7357614 2 Cu 0.6359945 -0.1276058 0.1358469 -0.0378915 0.4580204 -0.6106023 0.0505081 -0.5177419 0.7357614 3 Cu 0.6359945 0.1276058 0.1358469 0.0378915 0.4580204 0.6106023 0.0505081 0.5177419 0.7357614 4 Cu 0.6359945 -0.1276058 0.1358469 -0.0378915 0.4580204 -0.6106023 0.0505081 -0.5177419 0.7357614 5 Te 0.7826240 -0.2517567 0.5927521 -0.3919654 1.3752962 1.0953308 0.7342053 1.5232146 2.1944819 6 Te 0.7826240 0.2517567 0.5927521 0.3919654 1.3752962 -1.0953308 0.7342053 -1.5232146 2.1944819 7 Te 0.7826240 -0.2517567 0.5927521 -0.3919654 1.3752962 1.0953308 0.7342053 1.5232146 2.1944819 8 Te 0.7826240 0.2517567 0.5927521 0.3919654 1.3752962 -1.0953308 0.7342053 -1.5232146 2.1944819 9 Te 0.8011418 -0.2767309 -0.3218532 -0.6452503 0.0583820 0.5289756 -0.5191841 0.7247259 -0.7827509 10 Te 0.8011418 0.2767309 -0.3218532 0.6452503 0.0583820 -0.5289756 -0.5191841 -0.7247259 -0.7827509 11 Te 0.8011418 -0.2767309 -0.3218532 -0.6452503 0.0583820 0.5289756 -0.5191841 0.7247259 -0.7827509 12 Te 0.8011418 0.2767309 -0.3218532 0.6452503 0.0583820 -0.5289756 -0.5191841 -0.7247259 -0.7827509 13 I -2.2197603 0.6981366 -0.4067458 0.2253116 -1.8916986 -0.4572817 -0.2655293 -0.6063784 -2.1474924 14 I -2.2197603 -0.6981366 -0.4067458 -0.2253116 -1.8916986 0.4572817 -0.2655293 0.6063784 -2.1474924 15 I -2.2197603 0.6981366 -0.4067458 0.2253116 -1.8916986 -0.4572817 -0.2655293 -0.6063784 -2.1474924 16 I -2.2197603 -0.6981366 -0.4067458 -0.2253116 -1.8916986 0.4572817 -0.2655293 0.6063784 -2.1474924 ---------------------------------------------------------------------------- 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: 7248/7248 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1824 Number of blocks in projector: 1824 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: 384 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1824, 1789), data: False |-- (224, 220), data: True |-- (224, 220), data: True |-- (224, 220), data: True |-- (384, 377), data: True |-- (384, 376), data: True |-- (384, 376), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 0.342 Solver_block: 200 / 480 - Time: 0.336 Solver_block: 300 / 480 - Time: 0.334 Solver_block: 400 / 480 - Time: 0.332 Solver_block: 480 / 480 - Time: 0.306 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.715 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 7248/7248 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1824 Number of blocks in projector: 1824 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: 384 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 224 Use standard eigh solver. Tree of FC basis block matrices: - (1824, 1789), data: False |-- (224, 220), data: True |-- (224, 220), data: True |-- (224, 220), data: True |-- (384, 377), data: True |-- (384, 376), data: True |-- (384, 376), 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 08:53:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:53:20]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.597188801221600 0.000000000000000 0.000000000000000 b 0.000000000000000 4.880460869999999 0.000000000000000 c -5.529132486254288 0.000000000000000 11.394376470828465 Atomic positions (fractional): 1 Cu 0.80695891240079 0.86912419714319 0.24849319763349 63.546 2 Cu 0.19304108759921 0.36912419714319 0.25150680236651 63.546 3 Cu 0.19304108759921 0.13087580285681 0.75150680236651 63.546 4 Cu 0.80695891240079 0.63087580285681 0.74849319763349 63.546 5 Te 0.72231808428486 0.50990856264620 0.35729966000006 127.600 6 Te 0.27768191571514 0.00990856264620 0.14270033999994 127.600 7 Te 0.27768191571514 0.49009143735380 0.64270033999994 127.600 8 Te 0.72231808428486 0.99009143735380 0.85729966000006 127.600 9 Te 0.42248424343467 0.72281527593438 0.35913051695372 127.600 10 Te 0.57751575656533 0.22281527593438 0.14086948304628 127.600 11 Te 0.57751575656533 0.27718472406562 0.64086948304628 127.600 12 Te 0.42248424343467 0.77718472406562 0.85913051695372 127.600 13 I 0.09293150451444 0.11579655342427 0.39047886484993 126.904 14 I 0.90706849548556 0.61579655342427 0.10952113515006 126.904 15 I 0.90706849548556 0.88420344657573 0.60952113515007 126.904 16 I 0.09293150451444 0.38420344657573 0.89047886484993 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.194377602443200 0.000000000000000 0.000000000000000 b 0.000000000000000 14.641382609999997 0.000000000000000 c -5.529132486254288 0.000000000000000 11.394376470828465 Atomic positions (fractional): 1 Cu 0.40347945620039 0.28970806571440 0.24849319763349 63.546 > 1 2 Cu 0.90347945620039 0.28970806571440 0.24849319763349 63.546 > 1 3 Cu 0.40347945620039 0.62304139904773 0.24849319763349 63.546 > 1 4 Cu 0.90347945620039 0.62304139904773 0.24849319763349 63.546 > 1 5 Cu 0.40347945620039 0.95637473238106 0.24849319763349 63.546 > 1 6 Cu 0.90347945620039 0.95637473238106 0.24849319763349 63.546 > 1 7 Cu 0.09652054379961 0.12304139904773 0.25150680236651 63.546 > 7 8 Cu 0.59652054379961 0.12304139904773 0.25150680236651 63.546 > 7 9 Cu 0.09652054379961 0.45637473238106 0.25150680236651 63.546 > 7 10 Cu 0.59652054379961 0.45637473238106 0.25150680236651 63.546 > 7 11 Cu 0.09652054379961 0.78970806571440 0.25150680236651 63.546 > 7 12 Cu 0.59652054379961 0.78970806571440 0.25150680236651 63.546 > 7 13 Cu 0.09652054379961 0.04362526761894 0.75150680236651 63.546 > 13 14 Cu 0.59652054379961 0.04362526761894 0.75150680236651 63.546 > 13 15 Cu 0.09652054379961 0.37695860095227 0.75150680236651 63.546 > 13 16 Cu 0.59652054379961 0.37695860095227 0.75150680236651 63.546 > 13 17 Cu 0.09652054379961 0.71029193428560 0.75150680236651 63.546 > 13 18 Cu 0.59652054379961 0.71029193428560 0.75150680236651 63.546 > 13 19 Cu 0.40347945620039 0.21029193428560 0.74849319763349 63.546 > 19 20 Cu 0.90347945620039 0.21029193428560 0.74849319763349 63.546 > 19 21 Cu 0.40347945620039 0.54362526761894 0.74849319763349 63.546 > 19 22 Cu 0.90347945620039 0.54362526761894 0.74849319763349 63.546 > 19 23 Cu 0.40347945620039 0.87695860095227 0.74849319763349 63.546 > 19 24 Cu 0.90347945620039 0.87695860095227 0.74849319763349 63.546 > 19 25 Te 0.36115904214243 0.16996952088207 0.35729966000006 127.600 > 25 26 Te 0.86115904214243 0.16996952088207 0.35729966000006 127.600 > 25 27 Te 0.36115904214243 0.50330285421540 0.35729966000006 127.600 > 25 28 Te 0.86115904214243 0.50330285421540 0.35729966000006 127.600 > 25 29 Te 0.36115904214243 0.83663618754873 0.35729966000006 127.600 > 25 30 Te 0.86115904214243 0.83663618754873 0.35729966000006 127.600 > 25 31 Te 0.13884095785757 0.00330285421540 0.14270033999994 127.600 > 31 32 Te 0.63884095785757 0.00330285421540 0.14270033999994 127.600 > 31 33 Te 0.13884095785757 0.33663618754873 0.14270033999994 127.600 > 31 34 Te 0.63884095785757 0.33663618754873 0.14270033999994 127.600 > 31 35 Te 0.13884095785757 0.66996952088207 0.14270033999994 127.600 > 31 36 Te 0.63884095785757 0.66996952088207 0.14270033999994 127.600 > 31 37 Te 0.13884095785757 0.16336381245127 0.64270033999994 127.600 > 37 38 Te 0.63884095785757 0.16336381245127 0.64270033999994 127.600 > 37 39 Te 0.13884095785757 0.49669714578460 0.64270033999994 127.600 > 37 40 Te 0.63884095785757 0.49669714578460 0.64270033999994 127.600 > 37 41 Te 0.13884095785757 0.83003047911793 0.64270033999994 127.600 > 37 42 Te 0.63884095785757 0.83003047911793 0.64270033999994 127.600 > 37 43 Te 0.36115904214243 0.33003047911793 0.85729966000006 127.600 > 43 44 Te 0.86115904214243 0.33003047911793 0.85729966000006 127.600 > 43 45 Te 0.36115904214243 0.66336381245127 0.85729966000006 127.600 > 43 46 Te 0.86115904214243 0.66336381245127 0.85729966000006 127.600 > 43 47 Te 0.36115904214243 0.99669714578460 0.85729966000006 127.600 > 43 48 Te 0.86115904214243 0.99669714578460 0.85729966000006 127.600 > 43 49 Te 0.21124212171734 0.24093842531146 0.35913051695372 127.600 > 49 50 Te 0.71124212171734 0.24093842531146 0.35913051695372 127.600 > 49 51 Te 0.21124212171734 0.57427175864479 0.35913051695372 127.600 > 49 52 Te 0.71124212171734 0.57427175864479 0.35913051695372 127.600 > 49 53 Te 0.21124212171734 0.90760509197813 0.35913051695372 127.600 > 49 54 Te 0.71124212171734 0.90760509197813 0.35913051695372 127.600 > 49 55 Te 0.28875787828266 0.07427175864479 0.14086948304628 127.600 > 55 56 Te 0.78875787828266 0.07427175864479 0.14086948304628 127.600 > 55 57 Te 0.28875787828266 0.40760509197813 0.14086948304628 127.600 > 55 58 Te 0.78875787828266 0.40760509197813 0.14086948304628 127.600 > 55 59 Te 0.28875787828266 0.74093842531146 0.14086948304628 127.600 > 55 60 Te 0.78875787828266 0.74093842531146 0.14086948304628 127.600 > 55 61 Te 0.28875787828266 0.09239490802187 0.64086948304628 127.600 > 61 62 Te 0.78875787828266 0.09239490802187 0.64086948304628 127.600 > 61 63 Te 0.28875787828266 0.42572824135521 0.64086948304628 127.600 > 61 64 Te 0.78875787828266 0.42572824135521 0.64086948304628 127.600 > 61 65 Te 0.28875787828266 0.75906157468854 0.64086948304628 127.600 > 61 66 Te 0.78875787828266 0.75906157468854 0.64086948304628 127.600 > 61 67 Te 0.21124212171734 0.25906157468854 0.85913051695372 127.600 > 67 68 Te 0.71124212171734 0.25906157468854 0.85913051695372 127.600 > 67 69 Te 0.21124212171734 0.59239490802187 0.85913051695372 127.600 > 67 70 Te 0.71124212171734 0.59239490802187 0.85913051695372 127.600 > 67 71 Te 0.21124212171734 0.92572824135521 0.85913051695372 127.600 > 67 72 Te 0.71124212171734 0.92572824135521 0.85913051695372 127.600 > 67 73 I 0.04646575225722 0.03859885114142 0.39047886484993 126.904 > 73 74 I 0.54646575225722 0.03859885114142 0.39047886484993 126.904 > 73 75 I 0.04646575225722 0.37193218447476 0.39047886484993 126.904 > 73 76 I 0.54646575225722 0.37193218447476 0.39047886484993 126.904 > 73 77 I 0.04646575225722 0.70526551780809 0.39047886484993 126.904 > 73 78 I 0.54646575225722 0.70526551780809 0.39047886484993 126.904 > 73 79 I 0.45353424774278 0.20526551780809 0.10952113515006 126.904 > 79 80 I 0.95353424774278 0.20526551780809 0.10952113515006 126.904 > 79 81 I 0.45353424774278 0.53859885114142 0.10952113515006 126.904 > 79 82 I 0.95353424774278 0.53859885114142 0.10952113515006 126.904 > 79 83 I 0.45353424774278 0.87193218447476 0.10952113515006 126.904 > 79 84 I 0.95353424774278 0.87193218447476 0.10952113515006 126.904 > 79 85 I 0.45353424774278 0.29473448219191 0.60952113515007 126.904 > 85 86 I 0.95353424774278 0.29473448219191 0.60952113515007 126.904 > 85 87 I 0.45353424774278 0.62806781552524 0.60952113515007 126.904 > 85 88 I 0.95353424774278 0.62806781552524 0.60952113515007 126.904 > 85 89 I 0.45353424774278 0.96140114885858 0.60952113515007 126.904 > 85 90 I 0.95353424774278 0.96140114885858 0.60952113515007 126.904 > 85 91 I 0.04646575225722 0.12806781552524 0.89047886484993 126.904 > 91 92 I 0.54646575225722 0.12806781552524 0.89047886484993 126.904 > 91 93 I 0.04646575225722 0.46140114885858 0.89047886484993 126.904 > 91 94 I 0.54646575225722 0.46140114885858 0.89047886484993 126.904 > 91 95 I 0.04646575225722 0.79473448219191 0.89047886484993 126.904 > 91 96 I 0.54646575225722 0.79473448219191 0.89047886484993 126.904 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.4971200 0.0000000 0.6809035 0.0000000 12.6037775 0.0000000 0.6809058 0.0000000 14.7291606 -------------------------- Born effective charges -------------------------- 1 Cu 0.6359945 0.1276058 0.1358469 0.0378915 0.4580204 0.6106023 0.0505081 0.5177419 0.7357614 2 Cu 0.6359945 -0.1276058 0.1358469 -0.0378915 0.4580204 -0.6106023 0.0505081 -0.5177419 0.7357614 3 Cu 0.6359945 0.1276058 0.1358469 0.0378915 0.4580204 0.6106023 0.0505081 0.5177419 0.7357614 4 Cu 0.6359945 -0.1276058 0.1358469 -0.0378915 0.4580204 -0.6106023 0.0505081 -0.5177419 0.7357614 5 Te 0.7826240 -0.2517567 0.5927521 -0.3919654 1.3752962 1.0953308 0.7342053 1.5232146 2.1944819 6 Te 0.7826240 0.2517567 0.5927521 0.3919654 1.3752962 -1.0953308 0.7342053 -1.5232146 2.1944819 7 Te 0.7826240 -0.2517567 0.5927521 -0.3919654 1.3752962 1.0953308 0.7342053 1.5232146 2.1944819 8 Te 0.7826240 0.2517567 0.5927521 0.3919654 1.3752962 -1.0953308 0.7342053 -1.5232146 2.1944819 9 Te 0.8011418 -0.2767309 -0.3218532 -0.6452503 0.0583820 0.5289756 -0.5191841 0.7247259 -0.7827509 10 Te 0.8011418 0.2767309 -0.3218532 0.6452503 0.0583820 -0.5289756 -0.5191841 -0.7247259 -0.7827509 11 Te 0.8011418 -0.2767309 -0.3218532 -0.6452503 0.0583820 0.5289756 -0.5191841 0.7247259 -0.7827509 12 Te 0.8011418 0.2767309 -0.3218532 0.6452503 0.0583820 -0.5289756 -0.5191841 -0.7247259 -0.7827509 13 I -2.2197603 0.6981366 -0.4067458 0.2253116 -1.8916986 -0.4572817 -0.2655293 -0.6063784 -2.1474924 14 I -2.2197603 -0.6981366 -0.4067458 -0.2253116 -1.8916986 0.4572817 -0.2655293 0.6063784 -2.1474924 15 I -2.2197603 0.6981366 -0.4067458 0.2253116 -1.8916986 -0.4572817 -0.2655293 -0.6063784 -2.1474924 16 I -2.2197603 -0.6981366 -0.4067458 -0.2253116 -1.8916986 0.4572817 -0.2655293 0.6063784 -2.1474924 ---------------------------------------------------------------------------- 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 08:53:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:53:32]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.597188801221600 0.000000000000000 0.000000000000000 b 0.000000000000000 4.880460869999999 0.000000000000000 c -5.529132486254288 0.000000000000000 11.394376470828465 Atomic positions (fractional): 1 Cu 0.80695891240079 0.86912419714319 0.24849319763349 63.546 2 Cu 0.19304108759921 0.36912419714319 0.25150680236651 63.546 3 Cu 0.19304108759921 0.13087580285681 0.75150680236651 63.546 4 Cu 0.80695891240079 0.63087580285681 0.74849319763349 63.546 5 Te 0.72231808428486 0.50990856264620 0.35729966000006 127.600 6 Te 0.27768191571514 0.00990856264620 0.14270033999994 127.600 7 Te 0.27768191571514 0.49009143735380 0.64270033999994 127.600 8 Te 0.72231808428486 0.99009143735380 0.85729966000006 127.600 9 Te 0.42248424343467 0.72281527593438 0.35913051695372 127.600 10 Te 0.57751575656533 0.22281527593438 0.14086948304628 127.600 11 Te 0.57751575656533 0.27718472406562 0.64086948304628 127.600 12 Te 0.42248424343467 0.77718472406562 0.85913051695372 127.600 13 I 0.09293150451444 0.11579655342427 0.39047886484993 126.904 14 I 0.90706849548556 0.61579655342427 0.10952113515006 126.904 15 I 0.90706849548556 0.88420344657573 0.60952113515007 126.904 16 I 0.09293150451444 0.38420344657573 0.89047886484993 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.194377602443200 0.000000000000000 0.000000000000000 b 0.000000000000000 14.641382609999997 0.000000000000000 c -5.529132486254288 0.000000000000000 11.394376470828465 Atomic positions (fractional): 1 Cu 0.40347945620039 0.28970806571440 0.24849319763349 63.546 > 1 2 Cu 0.90347945620039 0.28970806571440 0.24849319763349 63.546 > 1 3 Cu 0.40347945620039 0.62304139904773 0.24849319763349 63.546 > 1 4 Cu 0.90347945620039 0.62304139904773 0.24849319763349 63.546 > 1 5 Cu 0.40347945620039 0.95637473238106 0.24849319763349 63.546 > 1 6 Cu 0.90347945620039 0.95637473238106 0.24849319763349 63.546 > 1 7 Cu 0.09652054379961 0.12304139904773 0.25150680236651 63.546 > 7 8 Cu 0.59652054379961 0.12304139904773 0.25150680236651 63.546 > 7 9 Cu 0.09652054379961 0.45637473238106 0.25150680236651 63.546 > 7 10 Cu 0.59652054379961 0.45637473238106 0.25150680236651 63.546 > 7 11 Cu 0.09652054379961 0.78970806571440 0.25150680236651 63.546 > 7 12 Cu 0.59652054379961 0.78970806571440 0.25150680236651 63.546 > 7 13 Cu 0.09652054379961 0.04362526761894 0.75150680236651 63.546 > 13 14 Cu 0.59652054379961 0.04362526761894 0.75150680236651 63.546 > 13 15 Cu 0.09652054379961 0.37695860095227 0.75150680236651 63.546 > 13 16 Cu 0.59652054379961 0.37695860095227 0.75150680236651 63.546 > 13 17 Cu 0.09652054379961 0.71029193428560 0.75150680236651 63.546 > 13 18 Cu 0.59652054379961 0.71029193428560 0.75150680236651 63.546 > 13 19 Cu 0.40347945620039 0.21029193428560 0.74849319763349 63.546 > 19 20 Cu 0.90347945620039 0.21029193428560 0.74849319763349 63.546 > 19 21 Cu 0.40347945620039 0.54362526761894 0.74849319763349 63.546 > 19 22 Cu 0.90347945620039 0.54362526761894 0.74849319763349 63.546 > 19 23 Cu 0.40347945620039 0.87695860095227 0.74849319763349 63.546 > 19 24 Cu 0.90347945620039 0.87695860095227 0.74849319763349 63.546 > 19 25 Te 0.36115904214243 0.16996952088207 0.35729966000006 127.600 > 25 26 Te 0.86115904214243 0.16996952088207 0.35729966000006 127.600 > 25 27 Te 0.36115904214243 0.50330285421540 0.35729966000006 127.600 > 25 28 Te 0.86115904214243 0.50330285421540 0.35729966000006 127.600 > 25 29 Te 0.36115904214243 0.83663618754873 0.35729966000006 127.600 > 25 30 Te 0.86115904214243 0.83663618754873 0.35729966000006 127.600 > 25 31 Te 0.13884095785757 0.00330285421540 0.14270033999994 127.600 > 31 32 Te 0.63884095785757 0.00330285421540 0.14270033999994 127.600 > 31 33 Te 0.13884095785757 0.33663618754873 0.14270033999994 127.600 > 31 34 Te 0.63884095785757 0.33663618754873 0.14270033999994 127.600 > 31 35 Te 0.13884095785757 0.66996952088207 0.14270033999994 127.600 > 31 36 Te 0.63884095785757 0.66996952088207 0.14270033999994 127.600 > 31 37 Te 0.13884095785757 0.16336381245127 0.64270033999994 127.600 > 37 38 Te 0.63884095785757 0.16336381245127 0.64270033999994 127.600 > 37 39 Te 0.13884095785757 0.49669714578460 0.64270033999994 127.600 > 37 40 Te 0.63884095785757 0.49669714578460 0.64270033999994 127.600 > 37 41 Te 0.13884095785757 0.83003047911793 0.64270033999994 127.600 > 37 42 Te 0.63884095785757 0.83003047911793 0.64270033999994 127.600 > 37 43 Te 0.36115904214243 0.33003047911793 0.85729966000006 127.600 > 43 44 Te 0.86115904214243 0.33003047911793 0.85729966000006 127.600 > 43 45 Te 0.36115904214243 0.66336381245127 0.85729966000006 127.600 > 43 46 Te 0.86115904214243 0.66336381245127 0.85729966000006 127.600 > 43 47 Te 0.36115904214243 0.99669714578460 0.85729966000006 127.600 > 43 48 Te 0.86115904214243 0.99669714578460 0.85729966000006 127.600 > 43 49 Te 0.21124212171734 0.24093842531146 0.35913051695372 127.600 > 49 50 Te 0.71124212171734 0.24093842531146 0.35913051695372 127.600 > 49 51 Te 0.21124212171734 0.57427175864479 0.35913051695372 127.600 > 49 52 Te 0.71124212171734 0.57427175864479 0.35913051695372 127.600 > 49 53 Te 0.21124212171734 0.90760509197813 0.35913051695372 127.600 > 49 54 Te 0.71124212171734 0.90760509197813 0.35913051695372 127.600 > 49 55 Te 0.28875787828266 0.07427175864479 0.14086948304628 127.600 > 55 56 Te 0.78875787828266 0.07427175864479 0.14086948304628 127.600 > 55 57 Te 0.28875787828266 0.40760509197813 0.14086948304628 127.600 > 55 58 Te 0.78875787828266 0.40760509197813 0.14086948304628 127.600 > 55 59 Te 0.28875787828266 0.74093842531146 0.14086948304628 127.600 > 55 60 Te 0.78875787828266 0.74093842531146 0.14086948304628 127.600 > 55 61 Te 0.28875787828266 0.09239490802187 0.64086948304628 127.600 > 61 62 Te 0.78875787828266 0.09239490802187 0.64086948304628 127.600 > 61 63 Te 0.28875787828266 0.42572824135521 0.64086948304628 127.600 > 61 64 Te 0.78875787828266 0.42572824135521 0.64086948304628 127.600 > 61 65 Te 0.28875787828266 0.75906157468854 0.64086948304628 127.600 > 61 66 Te 0.78875787828266 0.75906157468854 0.64086948304628 127.600 > 61 67 Te 0.21124212171734 0.25906157468854 0.85913051695372 127.600 > 67 68 Te 0.71124212171734 0.25906157468854 0.85913051695372 127.600 > 67 69 Te 0.21124212171734 0.59239490802187 0.85913051695372 127.600 > 67 70 Te 0.71124212171734 0.59239490802187 0.85913051695372 127.600 > 67 71 Te 0.21124212171734 0.92572824135521 0.85913051695372 127.600 > 67 72 Te 0.71124212171734 0.92572824135521 0.85913051695372 127.600 > 67 73 I 0.04646575225722 0.03859885114142 0.39047886484993 126.904 > 73 74 I 0.54646575225722 0.03859885114142 0.39047886484993 126.904 > 73 75 I 0.04646575225722 0.37193218447476 0.39047886484993 126.904 > 73 76 I 0.54646575225722 0.37193218447476 0.39047886484993 126.904 > 73 77 I 0.04646575225722 0.70526551780809 0.39047886484993 126.904 > 73 78 I 0.54646575225722 0.70526551780809 0.39047886484993 126.904 > 73 79 I 0.45353424774278 0.20526551780809 0.10952113515006 126.904 > 79 80 I 0.95353424774278 0.20526551780809 0.10952113515006 126.904 > 79 81 I 0.45353424774278 0.53859885114142 0.10952113515006 126.904 > 79 82 I 0.95353424774278 0.53859885114142 0.10952113515006 126.904 > 79 83 I 0.45353424774278 0.87193218447476 0.10952113515006 126.904 > 79 84 I 0.95353424774278 0.87193218447476 0.10952113515006 126.904 > 79 85 I 0.45353424774278 0.29473448219191 0.60952113515007 126.904 > 85 86 I 0.95353424774278 0.29473448219191 0.60952113515007 126.904 > 85 87 I 0.45353424774278 0.62806781552524 0.60952113515007 126.904 > 85 88 I 0.95353424774278 0.62806781552524 0.60952113515007 126.904 > 85 89 I 0.45353424774278 0.96140114885858 0.60952113515007 126.904 > 85 90 I 0.95353424774278 0.96140114885858 0.60952113515007 126.904 > 85 91 I 0.04646575225722 0.12806781552524 0.89047886484993 126.904 > 91 92 I 0.54646575225722 0.12806781552524 0.89047886484993 126.904 > 91 93 I 0.04646575225722 0.46140114885858 0.89047886484993 126.904 > 91 94 I 0.54646575225722 0.46140114885858 0.89047886484993 126.904 > 91 95 I 0.04646575225722 0.79473448219191 0.89047886484993 126.904 > 91 96 I 0.54646575225722 0.79473448219191 0.89047886484993 126.904 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.4971200 0.0000000 0.6809035 0.0000000 12.6037775 0.0000000 0.6809058 0.0000000 14.7291606 -------------------------- Born effective charges -------------------------- 1 Cu 0.6359945 0.1276058 0.1358469 0.0378915 0.4580204 0.6106023 0.0505081 0.5177419 0.7357614 2 Cu 0.6359945 -0.1276058 0.1358469 -0.0378915 0.4580204 -0.6106023 0.0505081 -0.5177419 0.7357614 3 Cu 0.6359945 0.1276058 0.1358469 0.0378915 0.4580204 0.6106023 0.0505081 0.5177419 0.7357614 4 Cu 0.6359945 -0.1276058 0.1358469 -0.0378915 0.4580204 -0.6106023 0.0505081 -0.5177419 0.7357614 5 Te 0.7826240 -0.2517567 0.5927521 -0.3919654 1.3752962 1.0953308 0.7342053 1.5232146 2.1944819 6 Te 0.7826240 0.2517567 0.5927521 0.3919654 1.3752962 -1.0953308 0.7342053 -1.5232146 2.1944819 7 Te 0.7826240 -0.2517567 0.5927521 -0.3919654 1.3752962 1.0953308 0.7342053 1.5232146 2.1944819 8 Te 0.7826240 0.2517567 0.5927521 0.3919654 1.3752962 -1.0953308 0.7342053 -1.5232146 2.1944819 9 Te 0.8011418 -0.2767309 -0.3218532 -0.6452503 0.0583820 0.5289756 -0.5191841 0.7247259 -0.7827509 10 Te 0.8011418 0.2767309 -0.3218532 0.6452503 0.0583820 -0.5289756 -0.5191841 -0.7247259 -0.7827509 11 Te 0.8011418 -0.2767309 -0.3218532 -0.6452503 0.0583820 0.5289756 -0.5191841 0.7247259 -0.7827509 12 Te 0.8011418 0.2767309 -0.3218532 0.6452503 0.0583820 -0.5289756 -0.5191841 -0.7247259 -0.7827509 13 I -2.2197603 0.6981366 -0.4067458 0.2253116 -1.8916986 -0.4572817 -0.2655293 -0.6063784 -2.1474924 14 I -2.2197603 -0.6981366 -0.4067458 -0.2253116 -1.8916986 0.4572817 -0.2655293 0.6063784 -2.1474924 15 I -2.2197603 0.6981366 -0.4067458 0.2253116 -1.8916986 -0.4572817 -0.2655293 -0.6063784 -2.1474924 16 I -2.2197603 -0.6981366 -0.4067458 -0.2253116 -1.8916986 0.4572817 -0.2655293 0.6063784 -2.1474924 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) 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 10 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 305, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.713 ( 0.000 0.000 0.000) 0.000 0.802 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.500 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.668 ( 0.000 0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 0.000) 0.000 2.278 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.355 ( 0.000 0.000 0.000) 0.000 2.379 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 4.113 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.369 ( 0.000 0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 4.685 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.046 ( 0.000 0.000 0.000) 0.000 5.052 ( 0.000 0.000 0.000) 0.000 5.119 ( 0.000 0.000 0.000) 0.000 5.155 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 12.117 0.000 5.851) 13.456 0.424 ( 18.090 0.000 5.225) 18.829 0.657 ( 28.576 0.000 5.750) 29.149 0.879 ( 7.691 0.000 -0.186) 7.694 0.900 ( 16.009 0.000 -0.288) 16.011 1.087 ( -4.669 0.000 -2.478) 5.286 1.312 ( -4.491 0.000 0.016) 4.491 1.386 ( -0.244 0.000 1.915) 1.930 1.431 ( -3.597 0.000 2.293) 4.266 1.494 ( -3.446 0.000 0.025) 3.446 1.564 ( -1.049 0.000 -2.285) 2.515 1.589 ( -0.859 0.000 -1.602) 1.818 1.663 ( 3.438 0.000 -2.856) 4.470 1.691 ( 1.976 0.000 -0.853) 2.152 1.766 ( 3.075 0.000 1.808) 3.567 1.814 ( 4.108 0.000 3.984) 5.723 1.977 ( 1.392 0.000 -2.489) 2.852 2.062 ( 2.025 0.000 -3.287) 3.861 2.271 ( -1.143 0.000 0.196) 1.160 2.310 ( -5.705 0.000 -0.292) 5.712 2.388 ( 5.205 0.000 2.388) 5.727 2.425 ( 2.562 0.000 -3.282) 4.163 2.535 ( 0.945 0.000 -0.585) 1.112 2.589 ( -1.269 0.000 -1.742) 2.155 3.172 ( 2.295 0.000 1.922) 2.994 3.252 ( 0.613 0.000 -3.187) 3.245 3.439 ( -3.548 0.000 1.963) 4.055 3.553 ( -4.526 0.000 2.533) 5.187 3.937 ( 0.319 0.000 0.868) 0.925 4.012 ( -1.923 0.000 3.863) 4.315 4.113 ( 0.044 0.000 -0.201) 0.205 4.141 ( -0.576 0.000 -0.280) 0.641 4.335 ( -2.494 0.000 0.207) 2.502 4.442 ( -2.506 0.000 0.965) 2.685 4.508 ( 0.034 0.000 -0.215) 0.218 4.524 ( 1.527 0.000 1.034) 1.845 4.673 ( 3.455 0.000 0.071) 3.456 4.710 ( 2.339 0.000 -0.308) 2.360 4.987 ( 0.188 0.000 0.490) 0.525 5.032 ( -0.624 0.000 -0.527) 0.817 5.034 ( -0.167 0.000 0.532) 0.558 5.052 ( -0.232 0.000 -0.138) 0.269 5.118 ( -0.123 0.000 0.107) 0.163 5.175 ( -1.216 0.000 0.623) 1.366 5.197 ( -0.985 0.000 0.103) 0.990 5.217 ( -1.254 0.000 -0.152) 1.263 5.242 ( 0.846 0.000 0.194) 0.868 5.257 ( 0.361 0.000 -0.180) 0.403 ======================= Grid point 2 (3/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 12.311 0.000 4.398) 13.073 0.768 ( 11.722 0.000 2.418) 11.968 0.960 ( -2.859 0.000 -3.061) 4.189 0.973 ( 4.449 0.000 -1.072) 4.576 1.114 ( -1.668 0.000 -2.595) 3.085 1.188 ( 9.506 0.000 -0.394) 9.515 1.275 ( 11.536 0.000 3.270) 11.990 1.372 ( -3.182 0.000 2.869) 4.285 1.432 ( -0.203 0.000 -1.089) 1.107 1.438 ( 2.539 0.000 5.441) 6.004 1.567 ( 2.806 0.000 -1.725) 3.294 1.602 ( 3.966 0.000 -0.884) 4.063 1.700 ( 2.206 0.000 -1.892) 2.906 1.720 ( 1.689 0.000 -0.813) 1.875 1.804 ( 1.332 0.000 -2.457) 2.795 1.924 ( 3.241 0.000 2.837) 4.307 2.002 ( 2.500 0.000 -0.809) 2.628 2.065 ( -2.642 0.000 2.234) 3.460 2.166 ( -7.622 0.000 -0.784) 7.662 2.210 ( -4.791 0.000 -1.385) 4.987 2.436 ( 1.326 0.000 -2.211) 2.578 2.511 ( 3.738 0.000 2.261) 4.368 2.545 ( 1.179 0.000 -1.014) 1.555 2.552 ( -0.278 0.000 -1.709) 1.732 3.237 ( 1.169 0.000 -3.255) 3.458 3.252 ( 3.260 0.000 2.586) 4.161 3.378 ( -4.024 0.000 1.781) 4.400 3.475 ( -4.122 0.000 -0.324) 4.135 3.953 ( 0.324 0.000 0.962) 1.015 4.011 ( -0.656 0.000 1.315) 1.470 4.111 ( 0.011 0.000 -0.225) 0.225 4.125 ( -0.578 0.000 -0.393) 0.699 4.298 ( -1.417 0.000 0.284) 1.445 4.413 ( -1.372 0.000 0.796) 1.586 4.498 ( -0.544 0.000 -0.300) 0.621 4.556 ( 0.954 0.000 0.420) 1.042 4.733 ( 2.104 0.000 0.191) 2.113 4.749 ( 1.583 0.000 -0.298) 1.611 5.003 ( 0.817 0.000 0.645) 1.041 5.023 ( 0.253 0.000 -0.249) 0.355 5.033 ( -0.190 0.000 0.126) 0.228 5.042 ( -0.375 0.000 -0.471) 0.602 5.115 ( -0.288 0.000 0.188) 0.344 5.154 ( -1.023 0.000 -0.196) 1.041 5.182 ( -0.647 0.000 0.163) 0.667 5.195 ( -0.826 0.000 -0.053) 0.828 5.256 ( 0.420 0.000 0.117) 0.436 5.258 ( 0.062 0.000 -0.225) 0.234 ======================= Grid point 3 (4/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.874 ( -0.000 0.000 0.000) 0.000 1.017 ( 0.000 0.000 0.000) 0.000 1.101 ( 0.000 0.000 0.000) 0.000 1.203 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 -0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.769 ( -0.000 0.000 -0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 -0.000) 0.000 2.019 ( -0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 -0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.573 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.314 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.962 ( 0.000 0.000 0.000) 0.000 4.011 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.403 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.567 ( 0.000 0.000 0.000) 0.000 4.754 ( 0.000 0.000 0.000) 0.000 4.762 ( 0.000 0.000 0.000) 0.000 5.018 ( 0.000 0.000 0.000) 0.000 5.031 ( 0.000 0.000 0.000) 0.000 5.031 ( 0.000 0.000 0.000) 0.000 5.033 ( 0.000 0.000 -0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.141 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.260 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/84) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 0.000 11.627 0.000) 11.627 0.324 ( 0.000 15.728 0.000) 15.728 0.404 ( 0.000 19.188 0.000) 19.188 0.808 ( 0.000 8.460 0.000) 8.460 0.810 ( 0.000 0.806 0.000) 0.806 1.129 ( 0.000 -1.807 0.000) 1.807 1.339 ( 0.000 0.498 0.000) 0.498 1.399 ( 0.000 -0.675 0.000) 0.675 1.500 ( 0.000 -3.281 0.000) 3.281 1.523 ( 0.000 0.479 0.000) 0.479 1.593 ( 0.000 -1.438 0.000) 1.438 1.596 ( 0.000 -0.168 0.000) 0.168 1.634 ( 0.000 1.353 0.000) 1.353 1.654 ( 0.000 0.114 0.000) 0.114 1.704 ( 0.000 2.244 0.000) 2.244 1.912 ( 0.000 -1.887 0.000) 1.887 1.976 ( 0.000 -0.546 0.000) 0.546 2.022 ( 0.000 0.761 0.000) 0.761 2.240 ( 0.000 -2.211 0.000) 2.211 2.336 ( 0.000 1.217 0.000) 1.217 2.368 ( 0.000 -0.432 0.000) 0.432 2.383 ( 0.000 2.035 0.000) 2.035 2.507 ( 0.000 -1.631 0.000) 1.631 2.600 ( 0.000 -1.124 0.000) 1.124 3.150 ( 0.000 1.211 0.000) 1.211 3.320 ( 0.000 2.165 0.000) 2.165 3.468 ( 0.000 0.163 0.000) 0.163 3.484 ( 0.000 -0.453 0.000) 0.453 3.935 ( 0.000 0.660 0.000) 0.660 3.988 ( 0.000 1.581 0.000) 1.581 4.127 ( 0.000 -1.365 0.000) 1.365 4.163 ( 0.000 0.562 0.000) 0.562 4.361 ( 0.000 -0.726 0.000) 0.726 4.484 ( 0.000 -0.638 0.000) 0.638 4.497 ( 0.000 0.059 0.000) 0.059 4.518 ( 0.000 -0.916 0.000) 0.916 4.633 ( 0.000 -0.299 0.000) 0.299 4.687 ( 0.000 0.280 0.000) 0.280 4.980 ( 0.000 -0.338 0.000) 0.338 5.015 ( 0.000 -0.881 0.000) 0.881 5.031 ( 0.000 -1.934 0.000) 1.934 5.040 ( 0.000 -1.108 0.000) 1.108 5.093 ( 0.000 -2.034 0.000) 2.034 5.132 ( 0.000 -2.032 0.000) 2.032 5.227 ( 0.000 1.329 0.000) 1.329 5.252 ( 0.000 1.248 0.000) 1.248 5.252 ( 0.000 2.071 0.000) 2.071 5.263 ( 0.000 1.339 0.000) 1.339 ======================= Grid point 8 (6/84) ======================= q-point: ( 0.17 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 14.753 0.884 3.125) 15.106 0.397 ( 9.104 6.447 6.131) 12.729 0.802 ( 12.574 4.597 -0.894) 13.418 0.865 ( 16.575 5.799 3.856) 17.979 0.979 ( 11.778 4.912 -0.930) 12.795 1.081 ( -3.609 -0.523 -1.447) 3.923 1.320 ( -6.330 -0.570 -0.750) 6.400 1.356 ( -0.402 -0.836 2.982) 3.123 1.467 ( -2.042 2.222 1.400) 3.327 1.507 ( -2.798 -0.001 -0.944) 2.953 1.549 ( -0.899 -1.178 -1.584) 2.170 1.597 ( 0.145 1.022 -1.967) 2.222 1.656 ( 1.551 -2.103 -0.711) 2.708 1.693 ( 2.611 0.088 -0.918) 2.769 1.728 ( 3.895 0.704 -0.648) 4.011 1.864 ( 1.383 0.559 0.755) 1.672 1.994 ( 0.265 1.195 -0.420) 1.294 2.057 ( 2.483 -0.232 -1.469) 2.894 2.263 ( -1.881 -0.320 1.013) 2.161 2.304 ( -3.650 -0.817 0.279) 3.750 2.342 ( 2.215 -2.526 -0.245) 3.369 2.438 ( 2.468 0.432 0.039) 2.505 2.519 ( 1.120 -1.288 -0.433) 1.760 2.580 ( -1.092 -0.889 -1.489) 2.050 3.178 ( 2.052 0.853 1.465) 2.662 3.291 ( -0.016 2.893 -3.279) 4.373 3.445 ( -3.220 0.475 1.834) 3.736 3.515 ( -1.708 -2.284 2.748) 3.961 3.940 ( 0.068 0.371 0.733) 0.825 4.000 ( -0.231 0.151 1.676) 1.698 4.114 ( -0.526 -0.783 -0.733) 1.194 4.152 ( -0.718 0.857 -0.242) 1.144 4.330 ( -2.441 -0.432 0.230) 2.490 4.458 ( -2.363 0.983 0.958) 2.733 4.506 ( -0.397 -0.743 -0.248) 0.878 4.516 ( 1.319 -0.620 0.423) 1.518 4.671 ( 3.326 -0.117 0.096) 3.330 4.712 ( 2.382 0.243 -0.271) 2.410 4.981 ( 0.031 -0.535 0.367) 0.649 5.014 ( -0.573 -1.562 -0.705) 1.807 5.021 ( -0.042 -1.086 0.605) 1.244 5.042 ( -0.335 -1.159 0.003) 1.207 5.098 ( 0.037 -1.823 0.346) 1.856 5.127 ( -0.722 -2.924 -0.108) 3.013 5.220 ( -0.581 1.443 0.092) 1.558 5.237 ( -0.949 1.788 0.041) 2.025 5.262 ( 0.454 1.579 0.240) 1.661 5.267 ( 0.196 0.964 -0.242) 1.013 ======================= Grid point 9 (7/84) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 11.325 3.302 3.630) 12.343 0.707 ( 13.548 -4.563 3.338) 14.681 0.934 ( 4.665 -1.547 -1.968) 5.294 0.983 ( -0.538 0.298 -2.783) 2.850 1.102 ( -2.989 -1.471 -1.413) 3.619 1.188 ( 0.605 0.260 -0.587) 0.882 1.262 ( 3.631 -0.955 0.190) 3.759 1.354 ( -3.512 -1.073 3.026) 4.758 1.472 ( 7.403 3.579 1.903) 8.440 1.493 ( 4.063 3.595 2.782) 6.097 1.563 ( 2.532 -0.283 -1.410) 2.911 1.622 ( 4.278 1.768 -0.867) 4.710 1.683 ( 2.041 -1.997 -0.828) 2.973 1.727 ( 1.820 0.362 -1.243) 2.233 1.780 ( 1.694 -1.364 -1.724) 2.775 1.922 ( 2.674 -0.655 1.588) 3.178 1.998 ( 0.745 -0.517 -0.714) 1.154 2.086 ( -1.448 1.716 2.272) 3.194 2.160 ( -7.649 -0.911 -0.463) 7.717 2.203 ( -5.078 0.056 -0.877) 5.153 2.400 ( 1.867 -3.093 -1.628) 3.963 2.488 ( 2.406 -2.138 1.414) 3.516 2.533 ( 0.827 -1.132 -0.928) 1.681 2.554 ( 0.182 0.012 -0.970) 0.987 3.243 ( 2.900 0.246 0.700) 2.993 3.271 ( 0.808 2.277 -1.631) 2.915 3.390 ( -3.614 1.010 1.732) 4.132 3.472 ( -3.250 -0.238 -0.046) 3.259 3.949 ( 0.058 -0.274 0.825) 0.871 4.005 ( -0.356 -0.252 0.872) 0.975 4.100 ( -0.249 -0.973 -0.656) 1.199 4.136 ( -0.528 0.753 -0.354) 0.985 4.293 ( -1.467 -0.401 0.224) 1.537 4.430 ( -1.283 1.366 0.685) 1.995 4.494 ( -0.413 -0.448 -0.223) 0.649 4.545 ( 0.908 -1.020 0.462) 1.442 4.728 ( 1.975 -0.150 0.016) 1.981 4.758 ( 2.047 0.510 -0.086) 2.111 4.984 ( -0.001 -1.591 0.223) 1.607 5.009 ( 0.393 -1.395 -0.080) 1.451 5.023 ( -0.126 -1.201 0.078) 1.210 5.031 ( -0.324 -0.863 -0.295) 0.968 5.095 ( -0.560 -1.632 0.206) 1.738 5.112 ( -0.442 -2.704 -0.036) 2.740 5.210 ( -0.481 1.790 0.147) 1.859 5.220 ( -0.750 1.924 0.026) 2.065 5.265 ( -0.052 0.812 -0.266) 0.856 5.272 ( 0.251 1.205 0.083) 1.234 ======================= Grid point 10 (8/84) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( -0.000 0.241 -0.000) 0.241 0.840 ( 0.000 2.177 0.000) 2.177 0.890 ( -0.000 1.133 -0.000) 1.133 0.986 ( 0.000 -2.644 0.000) 2.644 1.105 ( 0.000 0.478 -0.000) 0.478 1.153 ( 0.000 -5.026 0.000) 5.026 1.205 ( 0.000 -6.606 0.000) 6.606 1.328 ( -0.000 -1.798 0.000) 1.798 1.578 ( 0.000 2.799 0.000) 2.799 1.586 ( 0.000 -0.255 0.000) 0.255 1.601 ( 0.000 2.703 0.000) 2.703 1.694 ( 0.000 -1.877 0.000) 1.877 1.738 ( 0.000 0.486 0.000) 0.486 1.774 ( 0.000 -1.060 -0.000) 1.060 1.807 ( 0.000 3.220 0.000) 3.220 1.938 ( 0.000 -0.224 0.000) 0.224 2.004 ( 0.000 -1.773 -0.000) 1.773 2.004 ( -0.000 2.092 0.000) 2.092 2.049 ( 0.000 -1.743 0.000) 1.743 2.163 ( 0.000 0.880 0.000) 0.880 2.407 ( 0.000 -2.986 0.000) 2.986 2.520 ( 0.000 -1.640 -0.000) 1.640 2.537 ( 0.000 -0.982 -0.000) 0.982 2.559 ( 0.000 -1.362 0.000) 1.362 3.265 ( -0.000 2.622 0.000) 2.622 3.293 ( 0.000 -1.100 -0.000) 1.100 3.365 ( 0.000 1.405 -0.000) 1.405 3.425 ( 0.000 0.819 0.000) 0.819 3.954 ( 0.000 -0.606 0.000) 0.606 4.006 ( 0.000 -0.324 0.000) 0.324 4.094 ( 0.000 -1.144 0.000) 1.144 4.129 ( 0.000 0.684 0.000) 0.684 4.280 ( 0.000 -0.440 0.000) 0.440 4.421 ( 0.000 1.395 0.000) 1.395 4.489 ( 0.000 -0.246 0.000) 0.246 4.556 ( 0.000 -1.032 0.000) 1.032 4.746 ( 0.000 -0.068 0.000) 0.068 4.778 ( 0.000 0.814 0.000) 0.814 4.987 ( 0.000 -2.290 -0.000) 2.290 5.011 ( 0.000 -1.761 0.000) 1.761 5.024 ( 0.000 -0.844 0.000) 0.844 5.029 ( 0.000 -0.860 -0.000) 0.860 5.089 ( 0.000 -1.833 0.000) 1.833 5.109 ( 0.000 -2.153 0.000) 2.153 5.206 ( 0.000 2.011 0.000) 2.011 5.212 ( 0.000 1.922 0.000) 1.922 5.262 ( 0.000 0.645 0.000) 0.645 5.274 ( 0.000 1.144 0.000) 1.144 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 0.000 10.996 0.000) 10.996 0.637 ( 0.000 14.510 0.000) 14.510 0.774 ( 0.000 16.546 0.000) 16.546 0.838 ( 0.000 2.039 0.000) 2.039 1.017 ( 0.000 10.893 0.000) 10.893 1.080 ( 0.000 -2.545 0.000) 2.545 1.342 ( 0.000 0.197 0.000) 0.197 1.396 ( 0.000 -1.070 0.000) 1.070 1.433 ( 0.000 -3.054 0.000) 3.054 1.491 ( 0.000 -2.460 0.000) 2.460 1.575 ( 0.000 -1.485 0.000) 1.485 1.575 ( 0.000 -0.057 0.000) 0.057 1.665 ( 0.000 0.684 0.000) 0.684 1.673 ( 0.000 1.737 0.000) 1.737 1.744 ( 0.000 1.294 0.000) 1.294 1.857 ( 0.000 -3.177 0.000) 3.177 1.966 ( 0.000 -0.250 0.000) 0.250 2.052 ( 0.000 2.369 0.000) 2.369 2.207 ( 0.000 -0.976 0.000) 0.976 2.344 ( 0.000 -0.713 0.000) 0.713 2.348 ( 0.000 -1.292 0.000) 1.292 2.442 ( 0.000 3.171 0.000) 3.171 2.469 ( 0.000 -1.631 0.000) 1.631 2.566 ( 0.000 -2.158 0.000) 2.158 3.191 ( 0.000 2.674 0.000) 2.674 3.369 ( 0.000 2.288 0.000) 2.288 3.468 ( 0.000 -0.343 0.000) 0.343 3.470 ( 0.000 -0.842 0.000) 0.842 3.956 ( 0.000 1.267 0.000) 1.267 4.027 ( 0.000 2.034 0.000) 2.034 4.094 ( 0.000 -1.773 0.000) 1.773 4.174 ( 0.000 0.467 0.000) 0.467 4.341 ( 0.000 -1.124 0.000) 1.124 4.468 ( 0.000 -0.956 0.000) 0.956 4.486 ( 0.000 -1.950 0.000) 1.950 4.501 ( 0.000 0.391 0.000) 0.391 4.638 ( 0.000 0.974 0.000) 0.974 4.699 ( 0.000 0.952 0.000) 0.952 4.966 ( 0.000 -1.215 0.000) 1.215 4.982 ( 0.000 -2.374 0.000) 2.374 4.993 ( 0.000 -1.346 0.000) 1.346 5.009 ( 0.000 -1.899 0.000) 1.899 5.049 ( 0.000 -2.145 0.000) 2.145 5.078 ( 0.000 -3.090 0.000) 3.090 5.263 ( 0.000 2.033 0.000) 2.033 5.278 ( 0.000 1.283 0.000) 1.283 5.296 ( 0.000 1.816 0.000) 1.816 5.297 ( 0.000 1.958 0.000) 1.958 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 1.679 10.669 -1.672) 10.929 0.580 ( 2.649 9.868 4.275) 11.076 0.828 ( 2.341 1.790 -1.583) 3.345 1.021 ( 4.145 1.722 -1.151) 4.634 1.081 ( 3.199 4.172 0.348) 5.269 1.111 ( 10.707 6.886 2.126) 12.906 1.281 ( -5.293 -1.491 -0.774) 5.553 1.371 ( -0.592 0.256 1.471) 1.606 1.470 ( 0.190 -0.788 0.359) 0.887 1.498 ( 1.980 -1.577 0.499) 2.580 1.543 ( -2.934 0.763 0.029) 3.032 1.592 ( 0.576 -1.717 -1.154) 2.147 1.636 ( -0.047 1.146 -0.933) 1.479 1.696 ( 2.353 0.360 -0.159) 2.386 1.764 ( 1.138 1.827 -1.775) 2.790 1.832 ( 1.487 -2.998 -0.347) 3.364 1.988 ( -0.064 -1.547 -0.120) 1.553 2.076 ( 1.423 1.976 1.632) 2.932 2.251 ( 1.588 -1.326 1.176) 2.380 2.264 ( -3.230 -1.988 0.483) 3.823 2.335 ( -3.278 1.080 -1.470) 3.751 2.422 ( -1.125 -2.038 0.801) 2.462 2.497 ( 1.225 -0.837 -0.457) 1.552 2.557 ( -0.125 -1.127 -0.896) 1.445 3.212 ( 1.544 2.403 0.979) 3.020 3.350 ( -0.174 2.641 -2.703) 3.783 3.452 ( -2.322 0.138 1.390) 2.710 3.481 ( -0.321 -1.182 1.535) 1.964 3.955 ( -0.333 1.074 0.385) 1.189 4.018 ( -0.824 1.341 0.266) 1.597 4.088 ( -0.257 -1.547 -0.687) 1.712 4.166 ( -0.512 0.449 -0.538) 0.868 4.320 ( -1.777 -0.489 0.009) 1.843 4.469 ( -1.024 -0.184 0.513) 1.160 4.477 ( 0.236 -1.755 -0.330) 1.801 4.504 ( 0.136 -0.207 0.777) 0.815 4.676 ( 3.062 0.723 0.375) 3.168 4.721 ( 2.207 0.723 -0.373) 2.352 4.964 ( -0.096 -1.238 -0.027) 1.242 4.974 ( -1.009 -2.002 -0.354) 2.270 4.988 ( -0.231 -2.340 0.461) 2.397 5.012 ( 0.099 -1.566 -0.017) 1.569 5.054 ( 0.257 -2.257 0.265) 2.287 5.068 ( -0.801 -2.866 -0.115) 2.978 5.257 ( -0.465 2.046 0.048) 2.099 5.274 ( -0.467 1.633 -0.074) 1.700 5.293 ( -0.196 1.545 -0.231) 1.575 5.298 ( 0.052 1.724 0.253) 1.744 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( 11.883 -0.884 2.525) 12.181 0.707 ( 7.351 4.350 0.892) 8.589 0.918 ( 6.697 0.458 -0.482) 6.730 0.989 ( -2.284 0.179 -1.668) 2.833 1.057 ( -5.581 -2.768 -0.134) 6.231 1.160 ( -3.296 -2.621 -1.178) 4.373 1.276 ( -4.450 2.011 -0.932) 4.971 1.340 ( -3.648 -0.166 0.933) 3.769 1.528 ( 4.783 -0.572 1.101) 4.941 1.546 ( 4.871 2.165 0.720) 5.379 1.569 ( 2.839 1.087 1.056) 3.219 1.608 ( 2.606 -4.301 -0.315) 5.039 1.667 ( 6.352 2.118 -0.413) 6.708 1.741 ( 2.267 1.451 -0.691) 2.779 1.772 ( 0.533 0.121 -0.905) 1.058 1.885 ( 2.999 -2.918 0.954) 4.292 1.970 ( -1.027 -2.182 0.109) 2.414 2.109 ( -1.456 -0.491 -0.150) 1.544 2.148 ( -5.984 0.797 1.654) 6.259 2.221 ( -6.028 1.388 -0.587) 6.214 2.326 ( 1.731 -3.734 -0.886) 4.210 2.429 ( 1.733 -3.366 1.614) 4.116 2.500 ( 0.072 -2.059 -0.684) 2.171 2.545 ( -0.491 -0.976 -1.161) 1.594 3.259 ( 1.958 1.517 1.005) 2.673 3.329 ( 0.700 2.913 -2.299) 3.776 3.412 ( -2.769 1.039 1.451) 3.294 3.470 ( -1.545 0.144 0.312) 1.583 3.950 ( -0.464 0.522 0.398) 0.804 4.007 ( -0.565 0.402 0.283) 0.749 4.075 ( -0.283 -1.408 -0.837) 1.662 4.149 ( -0.542 0.444 -0.452) 0.834 4.288 ( -1.234 0.114 -0.008) 1.240 4.453 ( -0.535 0.449 -0.201) 0.727 4.477 ( -0.399 -1.244 0.333) 1.348 4.521 ( 0.581 -1.079 0.684) 1.404 4.734 ( 2.137 0.780 0.092) 2.277 4.766 ( 2.242 0.336 -0.033) 2.267 4.947 ( -0.892 -1.837 -0.069) 2.043 4.969 ( -0.194 -2.379 -0.102) 2.389 4.985 ( 0.293 -2.332 -0.167) 2.356 5.009 ( -0.432 -1.429 0.030) 1.493 5.053 ( -0.442 -2.347 0.094) 2.390 5.061 ( 0.032 -2.224 0.355) 2.252 5.250 ( -0.304 2.047 0.207) 2.080 5.261 ( -0.677 1.974 -0.074) 2.088 5.286 ( -0.208 1.215 -0.312) 1.272 5.301 ( 0.044 1.533 0.164) 1.542 ======================= Grid point 17 (12/84) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( 0.000 -0.382 0.000) 0.382 0.865 ( 0.000 -0.480 0.000) 0.480 0.880 ( -0.000 -2.845 -0.000) 2.845 0.928 ( 0.000 -2.489 0.000) 2.489 1.043 ( 0.000 -2.648 -0.000) 2.648 1.139 ( -0.000 3.348 0.000) 3.348 1.140 ( 0.000 -1.041 -0.000) 1.041 1.295 ( 0.000 -0.995 0.000) 0.995 1.557 ( 0.000 -1.844 0.000) 1.844 1.596 ( 0.000 0.470 0.000) 0.470 1.611 ( 0.000 -6.171 -0.000) 6.171 1.662 ( 0.000 1.178 -0.000) 1.178 1.749 ( 0.000 -1.381 0.000) 1.381 1.754 ( 0.000 0.902 0.000) 0.902 1.873 ( -0.000 2.781 0.000) 2.781 1.911 ( 0.000 -4.494 0.000) 4.494 1.971 ( 0.000 0.065 -0.000) 0.065 2.006 ( -0.000 -2.036 0.000) 2.036 2.066 ( -0.000 3.765 0.000) 3.765 2.181 ( 0.000 0.729 -0.000) 0.729 2.330 ( 0.000 -4.103 0.000) 4.103 2.476 ( -0.000 -2.541 -0.000) 2.541 2.502 ( 0.000 -2.335 0.000) 2.335 2.517 ( 0.000 -2.687 0.000) 2.687 3.287 ( 0.000 0.737 0.000) 0.737 3.328 ( 0.000 3.213 -0.000) 3.213 3.391 ( 0.000 1.196 -0.000) 1.196 3.448 ( 0.000 1.396 0.000) 1.396 3.947 ( 0.000 0.168 0.000) 0.168 4.003 ( 0.000 0.079 0.000) 0.079 4.067 ( 0.000 -1.405 0.000) 1.405 4.141 ( 0.000 0.455 0.000) 0.455 4.276 ( 0.000 0.245 0.000) 0.245 4.447 ( 0.000 0.926 -0.000) 0.926 4.473 ( 0.000 -1.442 0.000) 1.442 4.531 ( 0.000 -1.279 0.000) 1.279 4.755 ( 0.000 0.829 0.000) 0.829 4.790 ( 0.000 0.462 0.000) 0.462 4.939 ( 0.000 -2.163 -0.000) 2.163 4.962 ( 0.000 -2.798 0.000) 2.798 4.997 ( 0.000 -1.797 0.000) 1.797 4.998 ( -0.000 -1.965 0.000) 1.965 5.050 ( 0.000 -1.801 0.000) 1.801 5.063 ( 0.000 -2.317 0.000) 2.317 5.249 ( 0.000 2.063 0.000) 2.063 5.253 ( 0.000 2.005 0.000) 2.005 5.282 ( 0.000 1.169 0.000) 1.169 5.302 ( 0.000 1.470 0.000) 1.470 ======================= Grid point 21 (13/84) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 9.415 0.000) 9.415 0.870 ( 0.000 5.363 0.000) 5.363 0.929 ( 0.000 9.083 0.000) 9.083 1.015 ( 0.000 0.887 0.000) 0.887 1.085 ( 0.000 8.731 0.000) 8.731 1.218 ( 0.000 7.670 0.000) 7.670 1.320 ( 0.000 -5.148 0.000) 5.148 1.359 ( 0.000 1.040 0.000) 1.040 1.395 ( 0.000 0.197 0.000) 0.197 1.452 ( 0.000 -1.849 0.000) 1.849 1.545 ( 0.000 -1.255 0.000) 1.255 1.589 ( 0.000 1.035 0.000) 1.035 1.678 ( 0.000 0.565 0.000) 0.565 1.684 ( 0.000 -0.692 0.000) 0.692 1.748 ( 0.000 -0.799 0.000) 0.799 1.804 ( 0.000 -1.636 0.000) 1.636 1.972 ( 0.000 0.930 0.000) 0.930 2.119 ( 0.000 3.972 0.000) 3.972 2.196 ( 0.000 -0.306 0.000) 0.306 2.299 ( 0.000 -3.407 0.000) 3.407 2.320 ( 0.000 -1.309 0.000) 1.309 2.452 ( 0.000 -0.430 0.000) 0.430 2.501 ( 0.000 2.328 0.000) 2.328 2.519 ( 0.000 -2.096 0.000) 2.096 3.253 ( 0.000 3.176 0.000) 3.176 3.405 ( 0.000 1.191 0.000) 1.191 3.448 ( 0.000 -1.141 0.000) 1.141 3.454 ( 0.000 -1.147 0.000) 1.147 3.983 ( 0.000 1.256 0.000) 1.256 4.058 ( 0.000 -1.648 0.000) 1.648 4.067 ( 0.000 1.844 0.000) 1.844 4.178 ( 0.000 -0.239 0.000) 0.239 4.322 ( 0.000 -0.487 0.000) 0.487 4.442 ( 0.000 -1.569 0.000) 1.569 4.458 ( 0.000 -0.421 0.000) 0.421 4.515 ( 0.000 0.872 0.000) 0.872 4.670 ( 0.000 1.957 0.000) 1.957 4.728 ( 0.000 1.798 0.000) 1.798 4.919 ( 0.000 -3.665 0.000) 3.665 4.936 ( 0.000 -1.322 0.000) 1.322 4.959 ( 0.000 -3.160 0.000) 3.160 4.976 ( 0.000 -0.525 0.000) 0.525 5.007 ( 0.000 -1.937 0.000) 1.937 5.018 ( 0.000 -2.406 0.000) 2.406 5.303 ( 0.000 1.117 0.000) 1.117 5.305 ( 0.000 1.905 0.000) 1.905 5.326 ( 0.000 1.140 0.000) 1.140 5.334 ( 0.000 1.461 0.000) 1.461 ======================= Grid point 22 (14/84) ======================= q-point: ( 0.17 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -0.981 10.176 -2.436) 10.510 0.786 ( -2.238 9.897 0.788) 10.178 0.892 ( -0.417 4.179 1.297) 4.396 1.010 ( -0.225 -0.596 -1.017) 1.200 1.121 ( -4.577 -1.614 -0.937) 4.943 1.217 ( -2.558 3.088 -0.509) 4.042 1.326 ( 5.024 4.697 1.802) 7.109 1.355 ( -0.873 -0.920 0.830) 1.516 1.414 ( 1.573 -4.084 0.144) 4.379 1.495 ( 2.639 0.657 2.318) 3.573 1.542 ( -0.759 -0.838 -1.492) 1.872 1.588 ( -1.092 1.266 0.614) 1.782 1.662 ( -0.122 0.961 -0.500) 1.090 1.705 ( 2.923 0.197 0.237) 2.939 1.765 ( 1.355 -2.714 -0.018) 3.034 1.783 ( -0.728 -0.216 -0.917) 1.190 1.963 ( -1.499 -0.252 0.449) 1.585 2.124 ( 0.235 2.518 -0.111) 2.532 2.219 ( 1.517 -1.391 1.097) 2.332 2.226 ( -5.431 -2.168 1.354) 6.003 2.332 ( -0.050 -2.156 -1.300) 2.518 2.403 ( -4.794 1.283 0.095) 4.964 2.469 ( -0.852 -2.086 -0.359) 2.281 2.540 ( 0.569 -0.613 -0.990) 1.296 3.270 ( 1.316 3.152 0.688) 3.484 3.392 ( -0.103 1.392 -1.835) 2.305 3.448 ( -0.927 -0.592 0.661) 1.283 3.463 ( 0.679 -0.589 0.836) 1.228 3.979 ( -0.593 1.151 0.410) 1.358 4.046 ( -0.950 0.391 -0.336) 1.081 4.060 ( -0.583 -0.181 -0.149) 0.628 4.168 ( -0.698 -0.265 -0.278) 0.797 4.315 ( -0.585 0.156 -0.159) 0.626 4.440 ( 0.130 -1.757 -0.786) 1.929 4.456 ( -0.323 -0.538 0.593) 0.863 4.511 ( -0.479 0.558 0.377) 0.826 4.701 ( 2.478 1.600 0.724) 3.037 4.743 ( 1.668 1.407 -0.550) 2.250 4.921 ( 0.196 -3.433 0.179) 3.444 4.932 ( -0.274 -1.842 -0.442) 1.914 4.941 ( -1.458 -1.794 0.198) 2.321 4.979 ( 0.078 -1.529 -0.003) 1.531 5.010 ( 0.137 -1.884 -0.278) 1.910 5.015 ( -0.258 -2.243 0.411) 2.295 5.298 ( -0.500 1.801 -0.059) 1.870 5.302 ( -0.048 1.168 -0.057) 1.170 5.325 ( -0.508 1.444 -0.105) 1.534 5.329 ( -0.100 1.244 0.228) 1.269 ======================= Grid point 23 (15/84) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 3.171 5.275 0.179) 6.157 0.807 ( 2.970 5.348 -1.737) 6.359 0.933 ( -0.528 -0.512 1.385) 1.568 0.992 ( -4.448 -1.785 -0.215) 4.798 0.998 ( -0.545 0.426 -0.886) 1.124 1.124 ( -4.089 -0.620 0.702) 4.195 1.312 ( -3.083 1.396 0.178) 3.389 1.350 ( -4.460 0.812 -1.459) 4.762 1.446 ( 1.339 -6.224 0.308) 6.374 1.536 ( -1.208 -1.623 -1.408) 2.464 1.579 ( 2.745 -0.259 3.588) 4.525 1.592 ( 2.745 0.852 1.107) 3.080 1.692 ( 4.457 0.158 -0.479) 4.485 1.749 ( -1.184 -1.900 -1.730) 2.830 1.785 ( 1.744 0.181 0.475) 1.817 1.813 ( 4.132 -2.692 1.037) 5.039 1.940 ( -0.463 0.043 0.745) 0.878 2.084 ( -4.381 -1.439 -1.264) 4.781 2.168 ( -1.322 0.723 1.399) 2.056 2.234 ( -3.144 -1.377 0.534) 3.474 2.275 ( -2.371 -0.183 -1.364) 2.742 2.364 ( 0.945 -2.481 2.441) 3.607 2.452 ( -0.604 -2.600 -0.525) 2.721 2.513 ( -1.684 -2.088 -2.102) 3.408 3.307 ( 1.407 2.988 0.686) 3.373 3.380 ( 0.798 2.014 -1.699) 2.753 3.430 ( -1.474 0.639 0.712) 1.757 3.477 ( 0.001 0.392 0.415) 0.571 3.969 ( -0.678 1.098 0.264) 1.318 4.023 ( -1.003 1.204 0.035) 1.567 4.046 ( -0.380 -1.163 -0.538) 1.337 4.152 ( -0.650 -0.206 -0.102) 0.690 4.301 ( -0.564 1.075 -0.338) 1.260 4.434 ( 0.328 -1.862 -1.199) 2.239 4.457 ( -0.615 -0.729 1.222) 1.550 4.506 ( -0.267 -0.480 0.187) 0.580 4.756 ( 1.961 1.191 0.205) 2.304 4.775 ( 1.961 0.680 -0.012) 2.075 4.913 ( -0.830 -2.818 -0.189) 2.944 4.918 ( -0.922 -1.070 -0.089) 1.415 4.936 ( 0.881 -2.322 -0.038) 2.484 4.972 ( -0.792 -1.975 0.060) 2.129 5.011 ( 0.230 -1.838 -0.074) 1.854 5.016 ( -0.145 -2.070 0.418) 2.117 5.289 ( -0.360 1.624 0.061) 1.665 5.299 ( -0.286 1.613 -0.040) 1.638 5.312 ( -0.515 1.251 -0.174) 1.364 5.330 ( -0.036 1.234 0.163) 1.245 ======================= Grid point 24 (16/84) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( 0.000 -2.310 0.000) 2.310 0.829 ( -0.000 -2.009 -0.000) 2.009 0.873 ( 0.000 2.158 0.000) 2.158 0.899 ( -0.000 -0.353 0.000) 0.353 1.026 ( 0.000 -0.503 0.000) 0.503 1.137 ( -0.000 0.359 -0.000) 0.359 1.229 ( 0.000 4.472 0.000) 4.472 1.295 ( -0.000 0.984 -0.000) 0.984 1.462 ( 0.000 -7.879 0.000) 7.879 1.514 ( 0.000 -2.210 0.000) 2.210 1.613 ( 0.000 1.008 -0.000) 1.008 1.659 ( -0.000 -0.709 -0.000) 0.709 1.697 ( 0.000 -4.388 0.000) 4.388 1.755 ( -0.000 -1.217 0.000) 1.217 1.793 ( 0.000 -5.618 0.000) 5.618 1.920 ( 0.000 1.963 0.000) 1.963 1.935 ( -0.000 -3.350 -0.000) 3.350 2.004 ( 0.000 0.945 0.000) 0.945 2.141 ( -0.000 3.180 0.000) 3.180 2.192 ( 0.000 0.424 -0.000) 0.424 2.255 ( 0.000 -2.948 0.000) 2.948 2.419 ( -0.000 -2.925 -0.000) 2.925 2.444 ( 0.000 -3.165 0.000) 3.165 2.456 ( 0.000 -2.992 0.000) 2.992 3.325 ( 0.000 2.854 0.000) 2.854 3.386 ( 0.000 2.271 -0.000) 2.271 3.415 ( 0.000 1.102 -0.000) 1.102 3.476 ( 0.000 1.147 0.000) 1.147 3.963 ( 0.000 1.144 0.000) 1.144 4.013 ( 0.000 1.109 0.000) 1.109 4.039 ( 0.000 -1.222 -0.000) 1.222 4.145 ( 0.000 -0.150 0.000) 0.150 4.293 ( 0.000 1.361 0.000) 1.361 4.432 ( 0.000 -2.272 -0.000) 2.272 4.455 ( 0.000 -0.107 0.000) 0.107 4.505 ( 0.000 -1.335 0.000) 1.335 4.773 ( 0.000 0.814 0.000) 0.814 4.801 ( 0.000 0.707 0.000) 0.707 4.903 ( -0.000 -2.887 0.000) 2.887 4.907 ( 0.000 -0.735 -0.000) 0.735 4.952 ( 0.000 -2.511 0.000) 2.511 4.958 ( 0.000 -1.752 0.000) 1.752 5.013 ( 0.000 -2.216 0.000) 2.216 5.017 ( 0.000 -1.758 0.000) 1.758 5.286 ( 0.000 1.523 0.000) 1.523 5.295 ( 0.000 1.972 0.000) 1.972 5.306 ( 0.000 1.045 0.000) 1.045 5.331 ( 0.000 1.213 0.000) 1.213 ======================= Grid point 28 (17/84) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 0.000 7.337 0.000) 7.337 0.950 ( 0.000 3.274 0.000) 3.274 1.012 ( 0.000 0.137 0.000) 0.137 1.068 ( 0.000 1.577 0.000) 1.577 1.196 ( 0.000 1.480 0.000) 1.480 1.225 ( 0.000 -2.543 0.000) 2.543 1.347 ( 0.000 5.118 0.000) 5.118 1.385 ( 0.000 1.152 0.000) 1.152 1.422 ( 0.000 -0.433 0.000) 0.433 1.434 ( 0.000 1.650 0.000) 1.650 1.536 ( 0.000 0.788 0.000) 0.788 1.590 ( 0.000 -1.086 0.000) 1.086 1.673 ( 0.000 0.064 0.000) 0.064 1.678 ( 0.000 -0.755 0.000) 0.755 1.741 ( 0.000 0.792 0.000) 0.792 1.783 ( 0.000 -0.821 0.000) 0.821 2.007 ( 0.000 2.553 0.000) 2.553 2.170 ( 0.000 -3.247 0.000) 3.247 2.199 ( 0.000 3.091 0.000) 3.091 2.236 ( 0.000 -1.558 0.000) 1.558 2.305 ( 0.000 0.335 0.000) 0.335 2.418 ( 0.000 -2.938 0.000) 2.938 2.506 ( 0.000 0.751 0.000) 0.751 2.531 ( 0.000 0.581 0.000) 0.581 3.316 ( 0.000 2.944 0.000) 2.944 3.418 ( 0.000 0.183 0.000) 0.183 3.420 ( 0.000 -1.964 0.000) 1.964 3.428 ( 0.000 -0.803 0.000) 0.803 4.004 ( 0.000 0.785 0.000) 0.785 4.031 ( 0.000 -0.967 0.000) 0.967 4.103 ( 0.000 1.652 0.000) 1.652 4.162 ( 0.000 -1.136 0.000) 1.136 4.327 ( 0.000 0.924 0.000) 0.924 4.403 ( 0.000 -2.178 0.000) 2.178 4.474 ( 0.000 1.773 0.000) 1.773 4.528 ( 0.000 0.156 0.000) 0.156 4.715 ( 0.000 2.445 0.000) 2.445 4.771 ( 0.000 2.333 0.000) 2.333 4.841 ( 0.000 -3.780 0.000) 3.780 4.887 ( 0.000 -3.499 0.000) 3.499 4.920 ( 0.000 -0.151 0.000) 0.151 4.967 ( 0.000 -1.960 0.000) 1.960 4.968 ( 0.000 -0.268 0.000) 0.268 4.983 ( 0.000 -1.161 0.000) 1.161 5.323 ( 0.000 0.877 0.000) 0.877 5.338 ( 0.000 1.302 0.000) 1.302 5.340 ( 0.000 0.254 0.000) 0.254 5.355 ( 0.000 0.564 0.000) 0.564 ======================= Grid point 29 (18/84) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.856 ( -0.662 5.870 -0.426) 5.923 0.932 ( -1.639 3.672 -0.043) 4.021 0.979 ( -2.808 2.953 -1.262) 4.266 1.019 ( -2.324 -1.039 -0.507) 2.595 1.095 ( -5.776 3.577 0.825) 6.844 1.263 ( -5.465 0.989 0.004) 5.554 1.305 ( -0.668 -3.605 -0.272) 3.677 1.363 ( 0.093 0.626 0.533) 0.827 1.397 ( -1.590 0.731 1.438) 2.265 1.489 ( 1.531 -1.358 1.943) 2.822 1.546 ( 0.834 1.444 -0.587) 1.767 1.607 ( -1.213 -0.044 0.786) 1.446 1.662 ( -0.017 -0.787 0.848) 1.157 1.685 ( 1.104 -1.671 0.020) 2.003 1.753 ( 1.536 0.916 -0.296) 1.812 1.770 ( -0.968 -0.421 -0.190) 1.073 1.989 ( -1.791 2.624 0.584) 3.230 2.144 ( -3.045 -2.695 -1.140) 4.223 2.193 ( -1.139 0.591 1.519) 1.988 2.201 ( -1.474 -0.444 -0.160) 1.548 2.297 ( -1.068 -0.130 0.290) 1.114 2.412 ( -1.044 -3.331 0.067) 3.491 2.445 ( -4.057 2.276 -1.139) 4.789 2.524 ( -0.964 -1.141 -1.616) 2.201 3.335 ( 1.482 3.014 0.501) 3.396 3.412 ( 0.381 0.715 -1.006) 1.292 3.428 ( 0.539 -1.281 0.179) 1.401 3.450 ( 1.318 -0.810 0.463) 1.615 3.998 ( -0.820 0.718 0.631) 1.260 4.027 ( -0.348 -0.952 -0.000) 1.014 4.091 ( -1.191 1.863 0.058) 2.212 4.154 ( -0.855 -1.059 0.229) 1.380 4.327 ( 0.013 0.987 0.046) 0.988 4.400 ( -0.336 -2.165 0.085) 2.192 4.466 ( -0.438 1.420 -0.711) 1.647 4.517 ( -0.778 -0.155 -0.499) 0.937 4.738 ( 1.748 2.024 0.778) 2.785 4.778 ( 0.993 1.954 -0.664) 2.290 4.848 ( 0.434 -3.483 0.351) 3.527 4.882 ( -0.092 -2.925 -0.517) 2.971 4.921 ( -0.194 -0.081 0.306) 0.371 4.957 ( -0.611 -0.642 -0.125) 0.895 4.972 ( 0.019 -1.765 0.292) 1.789 4.980 ( -0.079 -1.214 -0.281) 1.248 5.323 ( -0.060 0.810 -0.048) 0.814 5.327 ( -0.555 0.918 -0.140) 1.082 5.347 ( 0.086 0.649 0.204) 0.686 5.349 ( -0.514 0.696 0.020) 0.865 ======================= Grid point 30 (19/84) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -2.308 6.015 -1.064) 6.530 0.879 ( -3.735 -0.108 -0.063) 3.737 0.930 ( -2.802 2.025 -0.415) 3.482 0.971 ( -0.906 0.202 -0.590) 1.099 1.037 ( -2.282 2.570 0.485) 3.471 1.136 ( -3.943 2.401 1.717) 4.926 1.289 ( -1.932 -6.157 -0.536) 6.475 1.352 ( -2.492 -1.510 0.449) 2.948 1.360 ( -1.744 0.842 -0.095) 1.939 1.495 ( -1.529 -3.110 -0.187) 3.471 1.559 ( -0.511 0.081 2.685) 2.734 1.615 ( 1.772 0.605 1.558) 2.435 1.653 ( -0.377 -2.709 -0.128) 2.738 1.714 ( -0.009 -2.850 0.383) 2.875 1.741 ( -0.505 0.181 -2.790) 2.841 1.806 ( 3.205 -0.937 0.803) 3.434 1.968 ( -0.763 2.182 0.660) 2.404 2.055 ( -4.025 -1.491 -0.526) 4.324 2.180 ( 0.138 0.385 -0.482) 0.632 2.199 ( -0.628 -1.233 1.738) 2.222 2.274 ( -2.422 0.021 0.605) 2.496 2.346 ( -2.992 -0.242 0.727) 3.088 2.400 ( -0.705 -1.648 -0.740) 1.940 2.465 ( -2.601 -2.502 -2.776) 4.553 3.372 ( 1.540 3.120 0.566) 3.525 3.415 ( 0.860 1.470 -1.007) 1.979 3.437 ( 0.053 0.020 0.136) 0.147 3.477 ( 0.879 -0.628 0.224) 1.103 3.988 ( -0.639 0.767 0.413) 1.080 4.020 ( -0.368 -0.930 0.158) 1.012 4.065 ( -1.247 2.209 -0.005) 2.536 4.139 ( -0.781 -1.038 0.280) 1.329 4.327 ( -0.029 1.399 0.055) 1.401 4.394 ( -0.266 -1.943 -0.074) 1.962 4.450 ( -0.493 0.294 -0.176) 0.600 4.493 ( -0.919 -0.919 -0.932) 1.599 4.779 ( 1.285 1.106 0.136) 1.701 4.797 ( 1.481 1.430 0.072) 2.060 4.853 ( -0.109 -2.666 -0.128) 2.672 4.886 ( 0.825 -2.482 0.037) 2.616 4.917 ( -0.395 0.656 0.126) 0.776 4.942 ( -0.706 -0.675 -0.112) 0.984 4.972 ( -0.154 -1.816 -0.211) 1.835 4.979 ( 0.058 -1.674 0.312) 1.703 5.315 ( -0.396 0.940 -0.044) 1.021 5.322 ( -0.040 0.659 -0.051) 0.663 5.337 ( -0.605 1.073 0.012) 1.232 5.349 ( -0.051 0.546 0.117) 0.561 ======================= Grid point 31 (20/84) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.000 2.899 0.000) 2.899 0.814 ( -0.000 0.822 -0.000) 0.822 0.906 ( 0.000 0.757 0.000) 0.757 0.947 ( 0.000 4.324 0.000) 4.324 1.000 ( 0.000 -1.419 0.000) 1.419 1.148 ( 0.000 1.066 0.000) 1.066 1.252 ( 0.000 -5.558 0.000) 5.558 1.326 ( 0.000 -3.887 0.000) 3.887 1.329 ( -0.000 2.570 -0.000) 2.570 1.469 ( 0.000 -2.383 0.000) 2.383 1.596 ( 0.000 -2.795 0.000) 2.795 1.614 ( -0.000 -0.299 -0.000) 0.299 1.675 ( -0.000 1.296 -0.000) 1.296 1.704 ( 0.000 -3.566 0.000) 3.566 1.710 ( -0.000 -1.871 0.000) 1.871 1.854 ( 0.000 -4.419 -0.000) 4.419 1.959 ( -0.000 1.881 0.000) 1.881 2.013 ( 0.000 -0.219 0.000) 0.219 2.189 ( -0.000 1.393 0.000) 1.393 2.203 ( 0.000 0.176 -0.000) 0.176 2.223 ( -0.000 0.626 0.000) 0.626 2.351 ( 0.000 -3.813 0.000) 3.813 2.390 ( -0.000 -1.739 -0.000) 1.739 2.403 ( 0.000 -2.054 0.000) 2.054 3.392 ( 0.000 3.310 0.000) 3.310 3.422 ( -0.000 1.250 0.000) 1.250 3.435 ( 0.000 0.872 -0.000) 0.872 3.486 ( 0.000 -0.367 0.000) 0.367 3.983 ( 0.000 0.839 0.000) 0.839 4.017 ( 0.000 -0.943 0.000) 0.943 4.051 ( 0.000 2.403 0.000) 2.403 4.133 ( 0.000 -1.075 0.000) 1.075 4.327 ( 0.000 1.839 0.000) 1.839 4.390 ( 0.000 -1.724 0.000) 1.724 4.447 ( 0.000 -0.424 0.000) 0.424 4.475 ( 0.000 -1.524 -0.000) 1.524 4.789 ( 0.000 0.836 -0.000) 0.836 4.819 ( 0.000 1.105 0.000) 1.105 4.849 ( -0.000 -2.288 0.000) 2.288 4.899 ( -0.000 -2.545 0.000) 2.545 4.912 ( 0.000 1.109 -0.000) 1.109 4.933 ( 0.000 -0.522 0.000) 0.522 4.968 ( 0.000 -1.965 0.000) 1.965 4.982 ( 0.000 -1.777 0.000) 1.777 5.311 ( 0.000 0.945 0.000) 0.945 5.322 ( 0.000 0.460 0.000) 0.460 5.330 ( 0.000 1.385 0.000) 1.385 5.349 ( 0.000 0.496 0.000) 0.496 ======================= Grid point 35 (21/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 0.000 -3.214 0.000) 3.214 0.982 ( 0.000 3.214 0.000) 3.214 1.015 ( 0.000 -1.471 0.000) 1.471 1.015 ( 0.000 1.471 0.000) 1.471 1.211 ( 0.000 -0.428 0.000) 0.428 1.211 ( 0.000 0.428 0.000) 0.428 1.397 ( 0.000 -0.165 0.000) 0.165 1.397 ( 0.000 0.165 0.000) 0.165 1.436 ( 0.000 -0.955 0.000) 0.955 1.436 ( 0.000 0.955 0.000) 0.955 1.565 ( 0.000 -1.312 0.000) 1.312 1.565 ( 0.000 1.312 0.000) 1.312 1.671 ( 0.000 -0.301 0.000) 0.301 1.671 ( 0.000 0.301 0.000) 0.301 1.764 ( 0.000 -1.052 0.000) 1.052 1.764 ( 0.000 1.052 0.000) 1.052 2.081 ( 0.000 -4.487 0.000) 4.487 2.081 ( 0.000 4.487 0.000) 4.487 2.227 ( 0.000 -0.171 0.000) 0.171 2.227 ( 0.000 0.171 0.000) 0.171 2.349 ( 0.000 -3.427 0.000) 3.427 2.349 ( 0.000 3.427 0.000) 3.427 2.526 ( 0.000 -0.888 0.000) 0.888 2.526 ( 0.000 0.888 0.000) 0.888 3.373 ( 0.000 -2.569 0.000) 2.569 3.373 ( 0.000 2.569 0.000) 2.569 3.420 ( 0.000 -0.120 0.000) 0.120 3.420 ( 0.000 0.120 0.000) 0.120 4.016 ( 0.000 -0.541 0.000) 0.541 4.016 ( 0.000 0.541 0.000) 0.541 4.135 ( 0.000 -1.480 0.000) 1.480 4.135 ( 0.000 1.480 0.000) 1.480 4.358 ( 0.000 -2.049 0.000) 2.049 4.358 ( 0.000 2.049 0.000) 2.049 4.513 ( 0.000 -1.607 0.000) 1.607 4.513 ( 0.000 1.607 0.000) 1.607 4.770 ( 0.000 -3.012 0.000) 3.012 4.770 ( 0.000 3.012 0.000) 3.012 4.823 ( 0.000 -2.786 0.000) 2.786 4.823 ( 0.000 2.786 0.000) 2.786 4.932 ( 0.000 -1.270 0.000) 1.270 4.932 ( 0.000 1.270 0.000) 1.270 4.968 ( 0.000 -0.328 0.000) 0.328 4.968 ( 0.000 0.328 0.000) 0.328 5.337 ( 0.000 -0.470 0.000) 0.470 5.337 ( 0.000 0.470 0.000) 0.470 5.356 ( 0.000 -0.411 0.000) 0.411 5.356 ( 0.000 0.411 0.000) 0.411 ======================= Grid point 37 (22/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( -3.132 -2.962 -0.360) 4.326 0.943 ( -3.132 2.962 -0.360) 4.326 0.998 ( -1.791 -0.747 0.009) 1.940 0.998 ( -1.791 0.747 0.009) 1.940 1.203 ( -1.542 -4.824 -0.131) 5.067 1.203 ( -1.542 4.824 -0.131) 5.067 1.326 ( -5.046 -3.575 0.502) 6.205 1.326 ( -5.046 3.575 0.502) 6.205 1.441 ( -0.564 -3.026 0.703) 3.157 1.441 ( -0.564 3.026 0.703) 3.157 1.583 ( -0.207 -1.814 0.930) 2.049 1.583 ( -0.207 1.814 0.930) 2.049 1.658 ( -0.681 -0.677 0.674) 1.173 1.658 ( -0.681 0.677 0.674) 1.173 1.767 ( 0.578 -0.238 -0.479) 0.787 1.767 ( 0.578 0.238 -0.479) 0.787 2.062 ( -2.311 -4.243 0.750) 4.890 2.062 ( -2.311 4.243 0.750) 4.890 2.199 ( -1.547 -0.158 -0.706) 1.708 2.199 ( -1.547 0.158 -0.706) 1.708 2.339 ( -1.470 -3.451 0.567) 3.794 2.339 ( -1.470 3.451 0.567) 3.794 2.491 ( -2.566 -2.039 -1.685) 3.685 2.491 ( -2.566 2.039 -1.685) 3.685 3.390 ( 1.431 -2.289 0.230) 2.709 3.390 ( 1.431 2.289 0.230) 2.709 3.431 ( 1.088 -0.960 -0.166) 1.461 3.431 ( 1.088 0.960 -0.166) 1.461 4.011 ( -0.685 -0.642 0.479) 1.054 4.011 ( -0.685 0.642 0.479) 1.054 4.127 ( -0.939 -1.596 0.289) 1.874 4.127 ( -0.939 1.596 0.289) 1.874 4.357 ( -0.217 -1.879 0.251) 1.908 4.357 ( -0.217 1.879 0.251) 1.908 4.500 ( -0.803 -1.491 -1.007) 1.970 4.500 ( -0.803 1.491 -1.007) 1.970 4.784 ( 1.014 -2.573 0.523) 2.814 4.784 ( 1.014 2.573 0.523) 2.814 4.824 ( 0.491 -2.527 -0.531) 2.628 4.824 ( 0.491 2.527 -0.531) 2.628 4.935 ( 0.089 -1.258 0.276) 1.291 4.935 ( 0.089 1.258 0.276) 1.291 4.962 ( -0.470 -0.496 -0.230) 0.721 4.962 ( -0.470 0.496 -0.230) 0.721 5.334 ( -0.293 -0.196 -0.095) 0.365 5.334 ( -0.293 0.196 -0.095) 0.365 5.355 ( -0.190 -0.100 0.117) 0.244 5.355 ( -0.190 0.100 0.117) 0.244 ======================= Grid point 39 (23/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -3.338 -0.799 0.156) 3.436 0.875 ( -3.338 0.799 0.156) 3.436 0.954 ( -2.076 -1.370 -0.406) 2.520 0.954 ( -2.076 1.370 -0.406) 2.520 1.139 ( -3.735 -6.152 -0.103) 7.198 1.139 ( -3.735 6.152 -0.103) 7.198 1.249 ( -3.847 -6.016 1.133) 7.231 1.249 ( -3.847 6.016 1.133) 7.231 1.423 ( -1.368 -3.668 -0.133) 3.917 1.423 ( -1.368 3.668 -0.133) 3.917 1.586 ( 0.113 -2.070 2.174) 3.004 1.586 ( 0.113 2.070 2.174) 3.004 1.657 ( -0.082 -2.049 -0.604) 2.138 1.657 ( -0.082 2.049 -0.604) 2.138 1.771 ( 0.126 -2.032 -0.865) 2.212 1.771 ( 0.126 2.032 -0.865) 2.212 2.016 ( -2.385 -2.300 0.458) 3.345 2.016 ( -2.385 2.300 0.458) 3.345 2.185 ( 0.255 -0.377 0.606) 0.758 2.185 ( 0.255 0.377 0.606) 0.758 2.305 ( -2.556 -2.698 0.853) 3.813 2.305 ( -2.556 2.698 0.853) 3.813 2.416 ( -2.519 -2.137 -2.302) 4.026 2.416 ( -2.519 2.137 -2.302) 4.026 3.421 ( 1.251 -1.322 0.166) 1.828 3.421 ( 1.251 1.322 0.166) 1.828 3.451 ( 1.009 -1.613 -0.234) 1.917 3.451 ( 1.009 1.613 -0.234) 1.917 4.003 ( -0.553 -0.752 0.457) 1.039 4.003 ( -0.553 0.752 0.457) 1.039 4.109 ( -0.980 -1.903 0.254) 2.156 4.109 ( -0.980 1.903 0.254) 2.156 4.357 ( -0.108 -1.601 0.590) 1.709 4.357 ( -0.108 1.601 0.590) 1.709 4.469 ( -1.024 -1.294 -1.350) 2.132 4.469 ( -1.024 1.294 -1.350) 2.132 4.806 ( 0.577 -1.601 0.116) 1.705 4.806 ( 0.577 1.601 0.116) 1.705 4.837 ( 1.091 -2.123 -0.028) 2.387 4.837 ( 1.091 2.123 -0.028) 2.387 4.939 ( 0.101 -1.014 0.090) 1.023 4.939 ( 0.101 1.014 0.090) 1.023 4.949 ( -0.570 -0.828 -0.073) 1.008 4.949 ( -0.570 0.828 -0.073) 1.008 5.327 ( -0.278 -0.176 -0.058) 0.334 5.327 ( -0.278 0.176 -0.058) 0.334 5.351 ( -0.230 -0.314 0.077) 0.397 5.351 ( -0.230 0.314 0.077) 0.397 ======================= Grid point 41 (24/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 -0.205 0.000) 0.205 0.837 ( 0.000 0.205 -0.000) 0.205 0.930 ( 0.000 -2.135 0.000) 2.135 0.930 ( 0.000 2.135 0.000) 2.135 1.098 ( 0.000 -7.717 0.000) 7.717 1.098 ( 0.000 7.717 0.000) 7.717 1.212 ( 0.000 -5.498 0.000) 5.498 1.212 ( 0.000 5.498 -0.000) 5.498 1.405 ( 0.000 -3.803 0.000) 3.803 1.405 ( 0.000 3.803 0.000) 3.803 1.613 ( 0.000 -2.289 0.000) 2.289 1.613 ( 0.000 2.289 -0.000) 2.289 1.645 ( 0.000 -1.296 0.000) 1.296 1.645 ( 0.000 1.296 0.000) 1.296 1.762 ( 0.000 -4.267 0.000) 4.267 1.762 ( 0.000 4.267 -0.000) 4.267 1.994 ( 0.000 -1.479 0.000) 1.479 1.994 ( 0.000 1.479 0.000) 1.479 2.201 ( 0.000 -0.090 0.000) 0.090 2.201 ( 0.000 0.090 -0.000) 0.090 2.273 ( 0.000 -3.486 0.000) 3.486 2.273 ( 0.000 3.486 0.000) 3.486 2.377 ( 0.000 -0.431 0.000) 0.431 2.377 ( 0.000 0.431 0.000) 0.431 3.434 ( 0.000 -0.242 0.000) 0.242 3.434 ( 0.000 0.242 0.000) 0.242 3.461 ( 0.000 -1.882 -0.000) 1.882 3.461 ( 0.000 1.882 0.000) 1.882 4.000 ( 0.000 -0.798 0.000) 0.798 4.000 ( 0.000 0.798 0.000) 0.798 4.100 ( 0.000 -2.120 0.000) 2.120 4.100 ( 0.000 2.120 0.000) 2.120 4.361 ( 0.000 -1.353 0.000) 1.353 4.361 ( 0.000 1.353 0.000) 1.353 4.449 ( 0.000 -0.764 0.000) 0.764 4.449 ( 0.000 0.764 0.000) 0.764 4.811 ( 0.000 -1.394 -0.000) 1.394 4.811 ( 0.000 1.394 0.000) 1.394 4.851 ( 0.000 -2.007 0.000) 2.007 4.851 ( 0.000 2.007 0.000) 2.007 4.938 ( 0.000 -0.913 0.000) 0.913 4.938 ( 0.000 0.913 -0.000) 0.913 4.944 ( -0.000 -1.841 0.000) 1.841 4.944 ( 0.000 1.841 -0.000) 1.841 5.324 ( 0.000 -0.265 0.000) 0.265 5.324 ( 0.000 0.265 0.000) 0.265 5.349 ( 0.000 -0.471 0.000) 0.471 5.349 ( 0.000 0.471 0.000) 0.471 ======================= Grid point 77 (25/84) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( 0.877 0.000 13.651) 13.679 0.332 ( 2.693 0.000 13.664) 13.927 0.455 ( -2.553 0.000 19.260) 19.429 0.692 ( 0.594 0.000 -2.335) 2.410 0.761 ( 1.295 0.000 -3.516) 3.747 1.093 ( -0.861 0.000 -5.749) 5.814 1.357 ( 0.297 0.000 2.262) 2.281 1.379 ( 1.477 0.000 0.955) 1.759 1.485 ( -1.944 0.000 -1.230) 2.301 1.517 ( 4.943 0.000 -3.798) 6.233 1.556 ( -3.300 0.000 -0.374) 3.321 1.580 ( -0.663 0.000 -3.262) 3.329 1.608 ( -3.813 0.000 -2.270) 4.437 1.645 ( 6.361 0.000 -1.539) 6.545 1.696 ( -1.417 0.000 2.379) 2.769 1.765 ( 4.216 0.000 1.118) 4.362 1.976 ( -3.233 0.000 -0.124) 3.236 2.045 ( -3.977 0.000 -1.976) 4.441 2.294 ( 2.510 0.000 1.430) 2.889 2.340 ( 2.267 0.000 1.865) 2.935 2.365 ( -2.225 0.000 0.685) 2.328 2.372 ( -0.673 0.000 -0.278) 0.728 2.511 ( 0.319 0.000 -0.642) 0.717 2.587 ( -0.981 0.000 -2.125) 2.341 3.155 ( 1.566 0.000 1.259) 2.009 3.233 ( -2.002 0.000 -2.111) 2.909 3.505 ( 0.066 0.000 2.739) 2.740 3.571 ( 3.580 0.000 -0.165) 3.584 3.947 ( 0.169 0.000 1.549) 1.558 4.030 ( 1.940 0.000 -1.422) 2.405 4.119 ( -0.377 0.000 0.552) 0.668 4.149 ( 0.008 0.000 -0.178) 0.178 4.376 ( -0.022 0.000 0.879) 0.879 4.459 ( 0.686 0.000 -1.782) 1.909 4.520 ( 0.442 0.000 1.954) 2.003 4.600 ( -3.902 0.000 -0.981) 4.023 4.639 ( -0.540 0.000 0.673) 0.863 4.677 ( 0.358 0.000 -0.653) 0.745 4.990 ( 0.300 0.000 0.583) 0.656 5.033 ( -0.441 0.000 -0.991) 1.084 5.039 ( 0.500 0.000 0.383) 0.630 5.052 ( 0.158 0.000 -0.099) 0.187 5.124 ( -0.131 0.000 0.520) 0.536 5.168 ( 1.584 0.000 -1.034) 1.891 5.217 ( -0.274 0.000 0.336) 0.434 5.228 ( 0.377 0.000 0.253) 0.454 5.234 ( -0.221 0.000 -0.212) 0.306 5.244 ( 0.080 0.000 -0.422) 0.430 ======================= Grid point 78 (26/84) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 3.607 0.000 12.152) 12.676 0.586 ( 11.543 0.000 7.784) 13.923 0.747 ( 13.207 0.000 -1.949) 13.350 0.817 ( 10.347 0.000 -7.213) 12.613 0.913 ( 16.093 0.000 6.239) 17.260 1.025 ( 3.387 0.000 -4.042) 5.274 1.298 ( -8.345 0.000 -1.326) 8.450 1.410 ( -0.459 0.000 -0.160) 0.486 1.469 ( 4.476 0.000 1.002) 4.587 1.473 ( -2.304 0.000 -2.024) 3.067 1.526 ( -2.042 0.000 -0.123) 2.046 1.569 ( -1.482 0.000 0.502) 1.565 1.611 ( 5.196 0.000 -0.905) 5.274 1.683 ( 0.234 0.000 -0.454) 0.510 1.720 ( 3.699 0.000 -2.482) 4.454 1.855 ( 4.024 0.000 -1.713) 4.374 1.969 ( 1.967 0.000 2.862) 3.473 2.054 ( 3.262 0.000 0.524) 3.303 2.283 ( -5.595 0.000 -1.928) 5.917 2.298 ( -3.384 0.000 1.519) 3.709 2.376 ( 2.009 0.000 -1.223) 2.352 2.442 ( 4.765 0.000 1.562) 5.015 2.529 ( 0.872 0.000 0.934) 1.278 2.540 ( -1.050 0.000 -2.319) 2.546 3.186 ( -0.320 0.000 -2.482) 2.502 3.220 ( 3.140 0.000 2.189) 3.827 3.484 ( -3.987 0.000 1.526) 4.269 3.548 ( -3.654 0.000 -1.507) 3.953 3.965 ( 0.018 0.000 1.428) 1.428 4.019 ( -0.324 0.000 -1.934) 1.961 4.118 ( -0.316 0.000 0.750) 0.814 4.141 ( -0.620 0.000 -0.055) 0.623 4.358 ( -2.859 0.000 1.527) 3.242 4.427 ( -1.152 0.000 -2.077) 2.375 4.538 ( -1.401 0.000 2.484) 2.851 4.549 ( -0.328 0.000 0.157) 0.364 4.681 ( 3.383 0.000 0.586) 3.434 4.702 ( 2.375 0.000 -0.434) 2.414 5.002 ( 0.283 0.000 0.910) 0.953 5.013 ( -0.302 0.000 -1.035) 1.078 5.042 ( -0.297 0.000 0.233) 0.378 5.046 ( -0.472 0.000 -0.442) 0.646 5.126 ( -0.248 0.000 0.570) 0.622 5.162 ( -0.437 0.000 -1.283) 1.355 5.203 ( -1.033 0.000 0.432) 1.120 5.213 ( -1.154 0.000 -0.251) 1.181 5.247 ( 0.745 0.000 0.259) 0.788 5.249 ( 0.449 0.000 -0.400) 0.601 ======================= Grid point 79 (27/84) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 6.986 0.000 7.342) 10.134 0.770 ( 3.403 0.000 -3.564) 4.928 0.913 ( 9.733 0.000 0.696) 9.758 0.920 ( 8.651 0.000 -3.316) 9.265 1.064 ( -9.068 0.000 -0.978) 9.120 1.186 ( 4.946 0.000 -0.480) 4.970 1.338 ( 11.490 0.000 1.557) 11.596 1.363 ( 2.598 0.000 -3.880) 4.670 1.395 ( -2.391 0.000 -2.311) 3.325 1.507 ( -0.528 0.000 0.835) 0.988 1.576 ( 2.972 0.000 2.748) 4.048 1.611 ( 7.330 0.000 0.765) 7.370 1.690 ( 2.925 0.000 1.150) 3.143 1.713 ( 2.218 0.000 0.223) 2.229 1.768 ( 2.522 0.000 0.484) 2.569 1.890 ( 2.848 0.000 -3.934) 4.857 2.058 ( 2.137 0.000 3.401) 4.017 2.103 ( -1.703 0.000 1.122) 2.039 2.141 ( -6.895 0.000 -0.814) 6.943 2.171 ( -7.995 0.000 -2.384) 8.342 2.406 ( 2.773 0.000 -0.340) 2.794 2.523 ( 2.419 0.000 -0.774) 2.540 2.534 ( 1.073 0.000 0.266) 1.106 2.562 ( 1.056 0.000 2.119) 2.368 3.181 ( 1.977 0.000 -1.662) 2.583 3.299 ( 2.461 0.000 1.565) 2.916 3.410 ( -4.024 0.000 0.942) 4.133 3.446 ( -4.083 0.000 -2.081) 4.583 3.968 ( -0.503 0.000 0.288) 0.580 3.997 ( -0.020 0.000 -2.002) 2.002 4.121 ( -0.311 0.000 1.017) 1.063 4.131 ( -0.536 0.000 0.514) 0.743 4.317 ( -2.337 0.000 1.230) 2.641 4.389 ( -0.513 0.000 -2.274) 2.331 4.524 ( -1.751 0.000 1.847) 2.545 4.557 ( 0.699 0.000 -0.413) 0.812 4.741 ( 1.781 0.000 0.440) 1.834 4.742 ( 1.809 0.000 -0.293) 1.833 5.012 ( 1.032 0.000 -0.747) 1.274 5.016 ( 0.196 0.000 0.390) 0.436 5.032 ( -0.347 0.000 -0.398) 0.528 5.037 ( -0.228 0.000 0.314) 0.388 5.124 ( -0.501 0.000 0.528) 0.728 5.142 ( -0.453 0.000 -0.741) 0.868 5.187 ( -0.892 0.000 0.283) 0.935 5.192 ( -0.685 0.000 -0.217) 0.718 5.254 ( 0.290 0.000 -0.148) 0.326 5.259 ( 0.273 0.000 0.153) 0.313 ======================= Grid point 80 (28/84) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -12.702 0.000 0.856) 12.731 0.838 ( 4.936 0.000 0.912) 5.020 0.917 ( 6.913 0.000 3.084) 7.569 0.998 ( -5.787 0.000 -1.332) 5.938 1.081 ( 7.058 0.000 -1.301) 7.176 1.178 ( 4.255 0.000 -2.836) 5.113 1.321 ( -5.145 0.000 -0.575) 5.176 1.329 ( -0.400 0.000 -1.097) 1.167 1.463 ( 1.826 0.000 -0.928) 2.048 1.566 ( -2.056 0.000 -2.312) 3.094 1.627 ( -0.673 0.000 2.663) 2.746 1.711 ( -4.237 0.000 -2.304) 4.823 1.749 ( 0.548 0.000 2.764) 2.817 1.751 ( 0.142 0.000 1.510) 1.517 1.832 ( 1.485 0.000 1.630) 2.205 1.901 ( 1.841 0.000 -4.379) 4.750 1.937 ( 0.215 0.000 -0.244) 0.325 2.021 ( -0.932 0.000 -1.867) 2.087 2.104 ( -1.003 0.000 2.674) 2.856 2.155 ( 2.546 0.000 0.075) 2.547 2.463 ( 1.558 0.000 1.852) 2.420 2.531 ( -0.738 0.000 -0.741) 1.046 2.562 ( 0.816 0.000 1.247) 1.491 2.580 ( -0.765 0.000 0.467) 0.897 3.230 ( 3.794 0.000 -0.104) 3.795 3.286 ( -3.383 0.000 -2.084) 3.973 3.361 ( -2.258 0.000 1.445) 2.681 3.416 ( 2.022 0.000 -0.384) 2.058 3.954 ( -0.719 0.000 -0.511) 0.883 3.980 ( 0.228 0.000 -1.978) 1.992 4.124 ( -0.373 0.000 1.034) 1.099 4.132 ( -0.080 0.000 0.864) 0.868 4.296 ( -0.739 0.000 0.870) 1.142 4.368 ( 0.721 0.000 -2.305) 2.415 4.516 ( -0.691 0.000 1.521) 1.670 4.559 ( 0.036 0.000 -0.639) 0.640 4.756 ( -0.347 0.000 0.175) 0.389 4.762 ( 0.374 0.000 -0.029) 0.375 5.012 ( -0.532 0.000 -0.274) 0.599 5.021 ( 0.262 0.000 -0.553) 0.611 5.036 ( 0.874 0.000 0.137) 0.885 5.036 ( -0.403 0.000 0.246) 0.472 5.118 ( -0.484 0.000 0.393) 0.623 5.137 ( 0.525 0.000 -0.347) 0.630 5.177 ( -0.240 0.000 0.092) 0.257 5.184 ( 0.134 0.000 -0.164) 0.212 5.259 ( 0.214 0.000 0.087) 0.231 5.260 ( -0.151 0.000 0.019) 0.153 ======================= Grid point 81 (29/84) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( -14.327 0.000 3.359) 14.715 0.734 ( -15.308 0.000 0.081) 15.308 0.972 ( 4.180 0.000 -1.662) 4.499 0.976 ( -3.931 0.000 -0.617) 3.979 1.139 ( -12.883 0.000 -0.070) 12.883 1.212 ( -2.232 0.000 -1.198) 2.533 1.249 ( -1.658 0.000 1.465) 2.212 1.293 ( -3.130 0.000 -1.292) 3.386 1.314 ( -0.935 0.000 -4.380) 4.479 1.453 ( 1.693 0.000 1.129) 2.035 1.610 ( -2.656 0.000 1.485) 3.043 1.641 ( -2.643 0.000 2.015) 3.323 1.746 ( -2.449 0.000 1.569) 2.908 1.751 ( -1.795 0.000 1.823) 2.559 1.802 ( -3.058 0.000 -2.751) 4.113 1.838 ( -3.277 0.000 -3.527) 4.814 2.038 ( 4.923 0.000 0.250) 4.930 2.042 ( -0.825 0.000 2.136) 2.290 2.166 ( 7.857 0.000 -0.782) 7.895 2.232 ( 3.904 0.000 -0.008) 3.904 2.463 ( -4.808 0.000 -2.115) 5.253 2.485 ( -1.158 0.000 1.730) 2.082 2.561 ( -1.228 0.000 0.238) 1.250 2.590 ( 0.834 0.000 1.273) 1.522 3.197 ( -2.998 0.000 -2.131) 3.678 3.315 ( 1.378 0.000 3.571) 3.827 3.342 ( 1.550 0.000 -1.242) 1.986 3.453 ( 2.287 0.000 -1.977) 3.023 3.938 ( -0.483 0.000 -0.150) 0.506 3.969 ( 0.179 0.000 -1.235) 1.248 4.125 ( -0.439 0.000 0.779) 0.894 4.140 ( 0.189 0.000 0.624) 0.652 4.309 ( 1.085 0.000 1.091) 1.538 4.376 ( 2.111 0.000 -1.785) 2.764 4.521 ( -0.255 0.000 1.143) 1.172 4.550 ( -0.443 0.000 0.097) 0.453 4.732 ( -2.233 0.000 0.082) 2.235 4.754 ( -1.380 0.000 0.069) 1.382 4.993 ( -0.977 0.000 -0.204) 0.998 5.024 ( 0.428 0.000 -0.145) 0.452 5.029 ( -0.225 0.000 -0.230) 0.322 5.049 ( 0.290 0.000 0.095) 0.305 5.117 ( 0.047 0.000 0.280) 0.284 5.148 ( 0.801 0.000 -0.552) 0.973 5.181 ( 0.547 0.000 0.109) 0.558 5.195 ( 1.013 0.000 -0.048) 1.014 5.253 ( -0.538 0.000 -0.085) 0.545 5.262 ( -0.013 0.000 0.087) 0.088 ======================= Grid point 82 (30/84) ======================= q-point: (-0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( -12.181 0.000 8.758) 15.003 0.425 ( -17.116 0.000 5.348) 17.932 0.655 ( -27.360 0.000 6.656) 28.158 0.850 ( -6.245 0.000 -2.771) 6.832 0.867 ( -12.136 0.000 -2.753) 12.445 1.127 ( -1.077 0.000 0.569) 1.218 1.323 ( 5.432 0.000 -3.704) 6.575 1.327 ( 1.587 0.000 1.711) 2.333 1.395 ( 7.545 0.000 0.595) 7.569 1.493 ( 0.292 0.000 0.039) 0.295 1.589 ( 0.269 0.000 0.006) 0.269 1.618 ( -0.753 0.000 0.152) 0.769 1.669 ( -6.398 0.000 -2.574) 6.896 1.695 ( -3.121 0.000 -0.673) 3.193 1.723 ( -3.097 0.000 1.284) 3.353 1.742 ( -2.828 0.000 -1.636) 3.267 2.035 ( -2.504 0.000 2.194) 3.329 2.122 ( 2.897 0.000 -0.370) 2.921 2.265 ( 0.675 0.000 -2.586) 2.672 2.304 ( 4.416 0.000 0.002) 4.416 2.355 ( -2.136 0.000 -0.867) 2.305 2.443 ( -3.902 0.000 -1.054) 4.042 2.534 ( -1.314 0.000 -0.714) 1.496 2.609 ( 0.214 0.000 -0.279) 0.351 3.144 ( -0.914 0.000 -0.545) 1.064 3.291 ( -2.524 0.000 -0.256) 2.537 3.436 ( 4.162 0.000 2.144) 4.682 3.468 ( 1.981 0.000 0.137) 1.985 3.935 ( -0.123 0.000 0.780) 0.790 3.976 ( 1.257 0.000 1.403) 1.884 4.122 ( -0.452 0.000 0.542) 0.706 4.148 ( 0.147 0.000 0.106) 0.181 4.352 ( 1.822 0.000 0.894) 2.030 4.417 ( 3.354 0.000 -0.931) 3.480 4.520 ( -0.715 0.000 0.561) 0.909 4.574 ( 2.507 0.000 3.164) 4.037 4.677 ( -3.239 0.000 0.425) 3.267 4.711 ( -2.549 0.000 -0.326) 2.570 4.981 ( 0.004 0.000 0.089) 0.089 5.024 ( -0.040 0.000 0.087) 0.095 5.036 ( 0.746 0.000 -0.148) 0.760 5.051 ( 0.007 0.000 -0.278) 0.278 5.121 ( 0.019 0.000 0.382) 0.383 5.150 ( 0.121 0.000 -0.608) 0.619 5.199 ( 1.004 0.000 0.238) 1.032 5.218 ( 1.282 0.000 -0.059) 1.283 5.239 ( -0.829 0.000 -0.002) 0.829 5.257 ( -0.496 0.000 -0.117) 0.510 ======================= Grid point 83 (31/84) ======================= q-point: ( 0.00 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( -2.440 3.275 10.178) 10.967 0.515 ( 1.367 14.158 8.164) 16.400 0.582 ( -0.827 7.804 12.502) 14.761 0.762 ( 2.960 1.095 -2.674) 4.137 0.790 ( -0.832 8.449 -2.149) 8.758 1.089 ( -0.908 -0.563 -4.135) 4.270 1.373 ( 1.114 0.966 2.838) 3.199 1.393 ( 1.878 0.598 0.447) 2.021 1.472 ( -3.429 -1.198 -1.695) 4.009 1.548 ( 0.445 -0.851 0.214) 0.984 1.557 ( 1.548 -0.607 -2.098) 2.677 1.575 ( -0.649 1.786 -3.914) 4.351 1.606 ( 0.678 -0.864 -1.930) 2.221 1.632 ( -1.331 1.914 -2.806) 3.648 1.698 ( -1.496 0.272 2.321) 2.775 1.787 ( 4.068 0.562 -2.437) 4.775 1.987 ( -1.790 0.673 0.512) 1.979 2.049 ( -1.480 0.352 -1.023) 1.833 2.264 ( 1.739 -1.911 2.088) 3.323 2.343 ( -0.428 -0.130 -0.092) 0.457 2.369 ( -2.197 -0.144 0.464) 2.250 2.393 ( 1.831 2.189 0.744) 2.949 2.499 ( 0.337 -1.167 -0.240) 1.238 2.577 ( -0.822 -1.018 -1.992) 2.383 3.166 ( 1.064 1.357 1.500) 2.285 3.267 ( -1.637 2.715 -2.856) 4.267 3.503 ( 0.031 -0.269 2.236) 2.252 3.540 ( 2.387 -2.229 1.543) 3.613 3.951 ( 0.119 0.434 1.344) 1.417 4.010 ( 0.740 -0.404 0.212) 0.869 4.116 ( -0.460 -0.742 -0.156) 0.886 4.151 ( 0.232 0.108 -0.850) 0.888 4.372 ( -0.230 -0.424 1.135) 1.233 4.467 ( 0.865 0.311 -2.163) 2.350 4.514 ( 0.530 -0.565 1.790) 1.951 4.554 ( -2.155 -2.867 1.081) 3.746 4.639 ( -0.451 -0.021 0.646) 0.788 4.679 ( 0.194 0.229 -0.712) 0.772 4.983 ( 0.283 -0.675 0.275) 0.782 5.011 ( -0.090 -1.518 -0.685) 1.668 5.030 ( 0.131 -1.164 0.367) 1.227 5.044 ( 0.140 -0.994 -0.003) 1.004 5.100 ( 0.291 -2.065 0.538) 2.154 5.130 ( -0.013 -2.408 -0.398) 2.440 5.230 ( -0.168 1.266 0.288) 1.310 5.247 ( 0.327 1.220 -0.323) 1.303 5.255 ( 0.059 1.875 0.156) 1.883 5.263 ( -0.084 1.503 -0.140) 1.511 ======================= Grid point 84 (32/84) ======================= q-point: ( 0.17 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 10.426 -3.691 9.367) 14.494 0.586 ( 2.265 3.463 7.744) 8.780 0.738 ( 8.197 0.221 -3.336) 8.853 0.860 ( 6.358 3.827 -6.919) 10.146 1.011 ( 16.444 7.907 6.054) 19.225 1.065 ( 5.077 2.751 -1.557) 5.981 1.294 ( -8.567 -0.854 -1.247) 8.699 1.414 ( -0.850 0.632 1.018) 1.469 1.465 ( -0.543 0.397 -0.974) 1.184 1.485 ( -0.229 -0.958 -0.686) 1.200 1.521 ( 0.017 1.027 -0.795) 1.299 1.582 ( -0.909 0.903 0.600) 1.415 1.609 ( 4.264 -0.648 -1.633) 4.611 1.686 ( 1.393 0.327 -1.056) 1.778 1.700 ( 3.348 -0.734 -0.293) 3.440 1.850 ( 3.845 -0.684 -1.781) 4.292 1.989 ( 1.040 1.115 1.579) 2.195 2.067 ( 3.032 1.083 0.345) 3.238 2.283 ( -4.795 0.137 -1.770) 5.113 2.297 ( -4.079 -0.093 1.601) 4.383 2.343 ( 2.408 -2.574 0.236) 3.533 2.451 ( 2.684 0.455 0.414) 2.753 2.509 ( 0.179 -1.527 -0.292) 1.565 2.543 ( -0.031 -0.080 -0.928) 0.932 3.204 ( 0.397 1.596 -0.808) 1.832 3.239 ( 1.910 1.883 0.486) 2.726 3.483 ( -3.454 -0.117 1.182) 3.653 3.534 ( -2.848 -1.231 -0.683) 3.177 3.964 ( -0.236 0.042 1.267) 1.289 4.009 ( -0.096 -0.499 -1.127) 1.236 4.107 ( -0.545 -0.997 0.527) 1.252 4.143 ( -0.290 0.050 -0.551) 0.625 4.352 ( -2.854 -0.498 1.594) 3.306 4.437 ( -0.849 0.668 -2.291) 2.533 4.527 ( -1.056 -1.117 1.651) 2.256 4.538 ( -0.054 -0.747 0.679) 1.011 4.679 ( 3.080 0.012 0.599) 3.137 4.704 ( 2.665 0.195 -0.430) 2.706 4.991 ( -0.111 -0.971 0.381) 1.049 4.996 ( 0.044 -1.483 -0.654) 1.621 5.030 ( -0.467 -1.193 -0.014) 1.282 5.039 ( -0.430 -0.740 -0.066) 0.859 5.108 ( -0.237 -1.556 0.409) 1.626 5.118 ( -0.405 -2.986 -0.477) 3.051 5.224 ( -0.638 1.549 0.244) 1.693 5.236 ( -0.820 1.662 -0.179) 1.863 5.260 ( 0.157 1.024 -0.312) 1.082 5.266 ( 0.409 1.600 0.126) 1.656 ======================= Grid point 85 (33/84) ======================= q-point: ( 0.33 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 7.385 -0.751 3.236) 8.098 0.756 ( 6.922 -1.440 1.107) 7.156 0.891 ( 6.678 -0.135 -3.643) 7.609 0.909 ( 9.993 -0.440 0.561) 10.019 1.083 ( -9.590 1.514 0.050) 9.709 1.182 ( -0.971 -1.255 -0.507) 1.666 1.264 ( 2.342 -2.671 -0.117) 3.554 1.364 ( -3.671 -1.490 -2.032) 4.452 1.474 ( 9.402 4.974 -1.233) 10.708 1.531 ( 2.770 1.522 -0.755) 3.250 1.571 ( 2.528 0.120 2.416) 3.499 1.623 ( 6.843 1.153 0.564) 6.963 1.674 ( 2.878 -1.675 -0.035) 3.330 1.727 ( 2.077 0.894 1.463) 2.693 1.756 ( 2.549 -0.594 0.661) 2.700 1.892 ( 3.212 -0.095 -3.128) 4.484 2.034 ( 0.709 -1.744 1.871) 2.654 2.112 ( -1.068 -0.466 0.332) 1.211 2.147 ( -9.491 0.766 -0.315) 9.527 2.176 ( -5.388 1.025 -1.532) 5.694 2.378 ( 2.358 -2.575 -0.219) 3.498 2.510 ( 2.670 -1.328 0.247) 2.992 2.516 ( 0.680 -1.380 -0.183) 1.549 2.557 ( 0.495 -0.708 1.203) 1.481 3.205 ( 1.897 2.130 -1.683) 3.312 3.301 ( 1.791 0.363 1.762) 2.538 3.417 ( -3.535 0.599 0.604) 3.636 3.452 ( -3.480 0.553 -1.533) 3.843 3.962 ( -0.647 -0.457 0.106) 0.800 3.995 ( -0.003 -0.093 -1.347) 1.351 4.106 ( -0.381 -1.103 1.098) 1.603 4.135 ( -0.209 0.155 0.162) 0.307 4.313 ( -2.356 -0.301 1.426) 2.771 4.404 ( -0.314 1.115 -2.321) 2.594 4.517 ( -1.344 -0.700 1.411) 2.070 4.547 ( 0.585 -0.862 -0.339) 1.096 4.733 ( 1.754 -0.131 0.356) 1.795 4.755 ( 2.152 0.576 -0.160) 2.234 4.986 ( 0.145 -1.784 -0.087) 1.792 5.010 ( 0.874 -1.194 0.089) 1.482 5.016 ( -0.501 -1.514 -0.484) 1.667 5.030 ( -0.430 -0.633 0.102) 0.772 5.097 ( -0.533 -2.007 -0.088) 2.079 5.112 ( -0.383 -2.136 0.046) 2.170 5.213 ( -0.596 1.990 0.090) 2.079 5.219 ( -0.687 1.813 -0.159) 1.945 5.261 ( 0.148 0.758 -0.035) 0.774 5.273 ( 0.168 1.231 0.067) 1.244 ======================= Grid point 86 (34/84) ======================= q-point: (-0.50 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -5.594 1.034 0.794) 5.744 0.859 ( -3.096 1.462 1.037) 3.578 0.915 ( 6.873 -0.680 1.426) 7.052 0.956 ( -4.364 -3.116 -1.985) 5.718 1.087 ( 5.019 0.880 -0.541) 5.124 1.161 ( 7.757 -2.233 -0.588) 8.093 1.225 ( -6.016 -5.321 1.419) 8.156 1.295 ( -0.446 -2.450 -2.173) 3.305 1.544 ( 0.265 4.001 -2.050) 4.504 1.585 ( -1.260 1.115 -1.428) 2.206 1.615 ( -0.680 -0.826 2.330) 2.564 1.708 ( -0.723 -2.102 -0.082) 2.225 1.743 ( 0.339 1.355 -0.802) 1.611 1.765 ( 0.035 0.180 1.764) 1.774 1.831 ( -1.887 0.626 1.364) 2.411 1.920 ( -2.844 1.515 -1.723) 3.654 1.947 ( 5.157 0.554 -1.658) 5.446 2.014 ( -0.457 -0.702 -1.689) 1.885 2.078 ( -0.177 -1.951 2.425) 3.118 2.155 ( 0.903 0.053 -0.713) 1.151 2.430 ( 1.472 -3.007 1.898) 3.848 2.509 ( -1.171 -2.148 -1.015) 2.648 2.550 ( 0.736 -1.090 1.042) 1.678 2.567 ( -0.302 -1.228 0.466) 1.348 3.248 ( 2.990 1.417 -0.452) 3.339 3.293 ( -2.402 1.070 -1.148) 2.869 3.370 ( -1.967 0.828 1.162) 2.430 3.425 ( 1.414 0.805 -0.354) 1.665 3.948 ( -0.537 -0.353 -0.304) 0.711 3.983 ( 0.169 0.187 -1.546) 1.567 4.112 ( -0.185 -0.874 1.296) 1.574 4.138 ( 0.096 0.261 0.493) 0.566 4.294 ( -0.814 -0.072 1.264) 1.505 4.385 ( 0.811 1.387 -2.447) 2.927 4.510 ( -0.588 -0.585 1.213) 1.469 4.548 ( -0.036 -1.064 -0.661) 1.254 4.752 ( -0.200 0.073 0.502) 0.545 4.774 ( 0.175 0.689 -0.315) 0.778 4.988 ( -0.228 -1.977 0.135) 1.994 5.008 ( 0.037 -1.457 -0.380) 1.507 5.024 ( 0.202 -1.050 -0.015) 1.069 5.027 ( 0.278 -1.043 -0.003) 1.080 5.091 ( -0.176 -2.012 0.213) 2.031 5.105 ( 0.002 -2.220 -0.299) 2.240 5.205 ( -0.160 1.976 -0.017) 1.982 5.210 ( 0.077 1.913 -0.167) 1.922 5.266 ( 0.197 0.757 0.246) 0.820 5.274 ( -0.098 1.101 -0.058) 1.106 ======================= Grid point 87 (35/84) ======================= q-point: (-0.33 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -12.837 4.063 3.056) 13.807 0.659 ( -16.280 -5.050 -0.184) 17.046 0.956 ( -3.962 -1.283 -0.221) 4.171 0.988 ( 3.199 0.456 -1.597) 3.604 1.154 ( -1.861 -3.949 2.544) 5.053 1.194 ( -1.135 2.945 -0.078) 3.158 1.250 ( -5.683 -0.111 -2.747) 6.313 1.268 ( 4.532 1.072 -2.284) 5.187 1.410 ( -5.536 5.078 -0.927) 7.569 1.477 ( -1.393 1.959 0.241) 2.416 1.604 ( -2.375 -0.722 1.805) 3.069 1.650 ( -2.854 0.799 1.136) 3.174 1.708 ( -2.754 -2.942 0.666) 4.085 1.753 ( -2.103 -0.742 0.363) 2.259 1.786 ( -2.258 0.222 0.181) 2.277 1.869 ( -2.468 1.116 -2.961) 4.013 2.009 ( 0.564 -1.425 -0.617) 1.652 2.073 ( 2.866 1.363 2.033) 3.769 2.158 ( 7.041 -1.471 -0.526) 7.212 2.210 ( 4.850 -0.744 -0.641) 4.948 2.420 ( -4.638 -3.485 -0.721) 5.846 2.472 ( -0.826 -1.730 0.614) 2.014 2.548 ( -1.246 -1.199 0.124) 1.733 2.579 ( 0.683 -0.892 0.882) 1.428 3.207 ( -2.891 1.089 -1.455) 3.415 3.338 ( 2.512 2.016 2.837) 4.292 3.353 ( 0.673 0.967 -1.036) 1.569 3.452 ( 1.736 0.022 -1.451) 2.262 3.939 ( -0.272 0.205 0.177) 0.383 3.976 ( 0.439 0.596 -1.140) 1.359 4.119 ( -0.167 -0.614 0.851) 1.063 4.146 ( 0.309 0.406 0.212) 0.552 4.307 ( 0.825 -0.016 1.448) 1.667 4.392 ( 2.123 1.331 -2.056) 3.241 4.514 ( -0.219 -0.737 0.928) 1.205 4.537 ( -0.467 -1.201 -0.046) 1.289 4.731 ( -2.371 -0.036 0.253) 2.385 4.758 ( -1.643 0.374 -0.054) 1.686 4.981 ( -0.432 -1.107 -0.032) 1.188 5.007 ( 0.270 -1.501 -0.260) 1.547 5.019 ( -0.130 -1.053 -0.194) 1.078 5.036 ( 0.273 -1.143 0.069) 1.178 5.093 ( 0.189 -1.900 -0.018) 1.909 5.112 ( 0.759 -2.587 -0.038) 2.696 5.208 ( 0.467 1.740 0.051) 1.802 5.218 ( 0.801 1.972 -0.114) 2.132 5.267 ( -0.321 1.191 -0.128) 1.240 5.272 ( 0.017 0.883 0.152) 0.897 ======================= Grid point 88 (36/84) ======================= q-point: (-0.17 0.10 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( -12.909 0.601 5.541) 14.061 0.434 ( -8.877 6.852 7.919) 13.728 0.812 ( -6.185 -1.063 -2.738) 6.847 0.826 ( -22.305 11.613 3.873) 25.443 0.944 ( -6.931 4.709 -3.463) 9.067 1.125 ( -2.205 -0.344 1.535) 2.708 1.307 ( 4.981 -0.840 -0.914) 5.133 1.341 ( 1.414 1.432 1.303) 2.397 1.417 ( 7.195 1.653 -2.128) 7.683 1.530 ( 1.604 0.262 0.633) 1.744 1.578 ( -0.530 -1.328 0.352) 1.472 1.622 ( -1.121 0.254 -1.226) 1.681 1.630 ( -3.338 -1.855 -1.035) 3.957 1.718 ( -2.510 -0.144 1.390) 2.873 1.737 ( -3.131 2.353 -0.546) 3.954 1.776 ( -1.681 2.406 -4.902) 5.714 2.012 ( -0.750 -1.666 1.809) 2.571 2.103 ( -1.680 -2.216 -0.029) 2.781 2.252 ( 1.421 -0.123 -0.550) 1.528 2.295 ( 2.923 -1.012 0.218) 3.100 2.342 ( 1.053 -0.611 -0.235) 1.240 2.438 ( -3.278 -0.337 -0.117) 3.297 2.518 ( -1.369 -1.345 -0.603) 2.012 2.594 ( 0.254 -1.284 -0.302) 1.343 3.159 ( -1.044 1.564 -0.151) 1.886 3.322 ( -1.536 2.210 -1.182) 2.940 3.442 ( 3.839 0.520 2.175) 4.443 3.468 ( 1.612 -0.031 0.187) 1.624 3.940 ( -0.031 0.501 0.712) 0.872 3.984 ( 0.895 0.914 0.515) 1.379 4.122 ( -0.080 -0.557 0.121) 0.576 4.151 ( 0.329 0.362 -0.425) 0.648 4.346 ( 1.455 -0.326 1.353) 2.013 4.429 ( 3.291 0.828 -1.317) 3.641 4.512 ( -0.757 -0.768 0.592) 1.230 4.547 ( 0.767 -2.107 1.872) 2.921 4.675 ( -3.213 -0.203 0.417) 3.246 4.713 ( -2.574 0.259 -0.291) 2.603 4.976 ( 0.134 -0.502 -0.051) 0.522 5.010 ( 0.200 -1.370 -0.256) 1.408 5.024 ( 0.524 -1.300 0.065) 1.403 5.039 ( 0.139 -0.983 -0.096) 0.998 5.094 ( -0.011 -2.058 0.071) 2.060 5.126 ( 0.568 -2.131 -0.049) 2.206 5.222 ( 0.637 1.561 0.252) 1.704 5.235 ( 0.921 1.758 -0.155) 1.990 5.258 ( -0.361 1.475 -0.130) 1.524 5.270 ( -0.347 1.142 0.022) 1.194 ======================= Grid point 89 (37/84) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -2.296 11.077 2.208) 11.526 0.707 ( -0.096 4.805 -1.871) 5.158 0.812 ( -7.679 11.800 4.902) 14.907 0.852 ( 9.956 9.381 4.732) 14.475 1.000 ( -0.684 11.086 -1.810) 11.254 1.066 ( -0.620 -1.600 -1.516) 2.289 1.372 ( -1.130 -0.754 1.859) 2.302 1.407 ( 0.305 -0.372 1.434) 1.512 1.432 ( -0.333 -2.145 -0.439) 2.215 1.498 ( 0.193 -2.521 0.774) 2.644 1.549 ( 1.340 -0.150 -1.699) 2.170 1.576 ( 1.200 -0.227 -0.345) 1.269 1.632 ( -1.190 1.411 -1.795) 2.575 1.696 ( -0.848 3.146 -4.910) 5.893 1.707 ( -1.241 0.657 1.175) 1.831 1.773 ( 1.992 -1.622 -2.495) 3.581 1.996 ( -0.575 0.202 1.649) 1.758 2.060 ( 1.244 0.892 -0.336) 1.567 2.235 ( 0.486 -0.819 2.177) 2.377 2.331 ( 0.852 -1.150 -1.231) 1.888 2.364 ( -3.642 -0.537 1.481) 3.968 2.439 ( 3.018 1.818 -0.663) 3.585 2.472 ( -0.863 -0.906 0.693) 1.430 2.547 ( -0.433 -1.892 -1.604) 2.518 3.210 ( 0.465 2.743 1.693) 3.257 3.326 ( -0.998 2.741 -2.925) 4.131 3.490 ( 0.184 -1.142 1.351) 1.778 3.499 ( 0.794 -1.649 1.529) 2.385 3.966 ( 0.129 1.004 0.973) 1.404 4.024 ( 0.163 1.457 -0.535) 1.561 4.093 ( -0.609 -1.350 0.158) 1.489 4.151 ( 0.394 0.002 -1.712) 1.757 4.358 ( -0.651 -0.969 1.477) 1.883 4.455 ( 0.777 -1.516 -2.188) 2.773 4.496 ( -0.439 -1.095 1.818) 2.168 4.519 ( 0.042 -0.409 0.912) 1.001 4.647 ( 0.037 0.952 0.767) 1.223 4.690 ( -0.080 0.947 -0.775) 1.226 4.961 ( -0.027 -1.531 -0.170) 1.540 4.979 ( 0.171 -1.519 -0.828) 1.738 4.995 ( 0.610 -2.055 0.775) 2.280 5.013 ( -0.586 -1.873 0.078) 1.964 5.054 ( 0.275 -2.222 0.452) 2.285 5.075 ( -0.214 -2.961 -0.277) 2.982 5.264 ( -0.099 1.909 0.124) 1.915 5.275 ( 0.072 1.380 -0.279) 1.410 5.297 ( 0.214 1.992 0.072) 2.004 5.297 ( -0.182 1.770 0.064) 1.781 ======================= Grid point 90 (38/84) ======================= q-point: ( 0.17 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 4.124 5.296 5.454) 8.649 0.649 ( 0.148 3.908 -1.277) 4.114 0.821 ( 2.418 6.692 3.877) 8.103 0.946 ( -0.239 3.618 -5.285) 6.409 1.110 ( 4.776 1.794 1.259) 5.255 1.161 ( 9.256 4.219 1.220) 10.245 1.279 ( -4.368 1.586 1.482) 4.877 1.413 ( -2.656 -1.694 1.409) 3.451 1.466 ( 1.322 -0.360 -0.524) 1.467 1.479 ( -1.121 0.713 -2.962) 3.246 1.538 ( 2.791 -0.425 0.747) 2.920 1.584 ( -1.618 0.097 -0.959) 1.883 1.607 ( 1.651 1.434 0.101) 2.189 1.703 ( 1.257 0.837 0.319) 1.543 1.710 ( 3.603 1.323 -2.102) 4.376 1.821 ( 3.404 -2.144 -0.911) 4.125 1.995 ( -0.738 -0.428 1.103) 1.394 2.086 ( 1.920 0.517 -0.889) 2.178 2.278 ( -2.188 -1.978 0.304) 2.965 2.296 ( -2.682 0.123 -1.202) 2.942 2.301 ( -1.185 -0.218 2.219) 2.525 2.444 ( -1.796 -1.439 0.996) 2.508 2.480 ( 1.341 -0.998 -1.010) 1.953 2.533 ( 0.311 -0.912 -0.776) 1.237 3.245 ( 0.848 2.394 1.419) 2.909 3.291 ( 0.592 2.909 -1.728) 3.435 3.476 ( -2.274 -0.608 0.543) 2.415 3.506 ( -1.253 -1.417 0.314) 1.917 3.972 ( -0.669 0.818 1.107) 1.530 4.011 ( -0.419 0.700 -1.146) 1.407 4.082 ( -0.686 -1.264 0.621) 1.566 4.143 ( 0.182 -0.039 -1.298) 1.311 4.340 ( -2.434 -0.591 1.694) 3.024 4.437 ( -0.114 -0.927 -2.166) 2.359 4.502 ( -0.426 -0.989 1.235) 1.638 4.525 ( -0.193 -0.560 0.586) 0.833 4.688 ( 2.707 0.970 0.615) 2.940 4.711 ( 2.663 0.513 -0.508) 2.759 4.960 ( -0.018 -1.837 -0.367) 1.873 4.967 ( -0.528 -1.379 -0.044) 1.477 4.992 ( -0.918 -2.497 -0.187) 2.667 5.015 ( 0.108 -1.527 0.304) 1.560 5.057 ( -0.316 -2.841 -0.085) 2.860 5.068 ( -0.089 -2.205 0.220) 2.218 5.261 ( -0.352 1.899 0.255) 1.948 5.270 ( -0.363 1.622 -0.274) 1.684 5.289 ( -0.438 1.697 -0.098) 1.755 5.302 ( 0.077 1.720 0.092) 1.724 ======================= Grid point 91 (39/84) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 6.924 0.558 -1.594) 7.127 0.715 ( 9.630 -1.953 4.962) 11.008 0.918 ( 2.361 2.123 -3.521) 4.741 0.943 ( 5.690 3.285 2.279) 6.954 1.077 ( -8.478 -3.232 1.231) 9.156 1.150 ( -4.312 -0.644 0.213) 4.365 1.251 ( -3.944 1.245 -0.462) 4.162 1.335 ( -4.256 -1.100 -1.565) 4.666 1.522 ( 3.350 -1.291 -0.837) 3.686 1.555 ( 5.861 1.868 -0.425) 6.166 1.581 ( 1.732 -1.659 0.351) 2.424 1.614 ( 4.536 -0.955 -0.653) 4.682 1.671 ( 5.240 1.814 0.870) 5.613 1.737 ( 1.392 0.100 0.415) 1.456 1.771 ( 4.248 1.847 1.365) 4.829 1.870 ( 2.944 -2.322 -1.902) 4.204 1.991 ( -0.550 -2.254 0.529) 2.379 2.085 ( -2.285 -1.770 -1.119) 3.100 2.161 ( -8.222 0.599 -0.715) 8.275 2.214 ( -3.897 2.162 0.093) 4.458 2.313 ( 1.028 -3.393 -0.211) 3.551 2.469 ( 1.855 -2.429 1.716) 3.505 2.486 ( 0.595 -1.639 -1.009) 2.014 2.528 ( -0.645 -2.074 0.299) 2.192 3.258 ( 1.303 2.821 -1.035) 3.275 3.322 ( 1.248 1.699 1.383) 2.521 3.429 ( -2.563 0.476 0.117) 2.609 3.466 ( -1.976 0.724 -0.632) 2.198 3.961 ( -1.012 0.532 0.338) 1.192 3.995 ( -0.106 0.156 -0.965) 0.983 4.081 ( -0.440 -1.274 1.341) 1.902 4.136 ( 0.170 -0.002 -0.601) 0.625 4.310 ( -2.069 0.156 1.843) 2.776 4.419 ( 0.393 0.059 -2.120) 2.157 4.498 ( -0.924 -1.014 0.765) 1.571 4.527 ( 0.179 -1.003 -0.213) 1.041 4.737 ( 1.935 0.533 0.131) 2.011 4.766 ( 2.353 0.549 -0.002) 2.416 4.948 ( -0.581 -1.776 0.166) 1.876 4.969 ( -0.371 -2.566 0.132) 2.597 4.977 ( 0.510 -2.151 -0.524) 2.272 5.009 ( -0.662 -1.484 -0.028) 1.625 5.053 ( -0.046 -2.222 -0.133) 2.226 5.066 ( -0.392 -2.276 0.062) 2.311 5.255 ( -0.444 1.925 0.158) 1.982 5.258 ( -0.558 2.032 -0.182) 2.115 5.283 ( -0.095 1.305 0.042) 1.309 5.303 ( -0.033 1.506 -0.013) 1.506 ======================= Grid point 92 (40/84) ======================= q-point: (-0.50 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -4.457 -1.461 0.024) 4.691 0.860 ( 5.033 -2.963 -1.281) 5.979 0.882 ( -8.023 1.171 1.658) 8.276 0.946 ( 2.308 0.882 0.464) 2.514 1.051 ( 3.946 -4.589 1.495) 6.234 1.131 ( -0.775 -0.549 -0.765) 1.220 1.177 ( 1.878 1.659 2.313) 3.410 1.268 ( -0.015 0.108 -1.996) 1.999 1.567 ( 1.120 -1.129 0.018) 1.591 1.580 ( -0.772 -1.995 -0.768) 2.272 1.613 ( -0.121 -0.637 -0.929) 1.133 1.633 ( -1.242 -3.983 -0.381) 4.189 1.762 ( 1.799 0.088 0.451) 1.857 1.767 ( 0.507 -0.419 0.416) 0.779 1.859 ( -5.592 1.162 0.337) 5.721 1.912 ( 2.284 -3.241 -0.225) 3.971 1.961 ( -4.376 1.497 -1.215) 4.781 1.985 ( 4.534 -1.995 -1.725) 5.246 2.080 ( 1.684 2.735 1.305) 3.467 2.161 ( -0.932 0.577 -1.638) 1.971 2.350 ( 1.369 -4.509 1.722) 5.017 2.447 ( -2.072 -3.723 -2.017) 4.714 2.517 ( -0.439 -2.094 1.161) 2.435 2.535 ( 1.593 -1.775 0.810) 2.519 3.279 ( 0.244 1.838 0.075) 1.855 3.335 ( 0.682 2.655 -0.909) 2.888 3.391 ( -1.495 1.203 1.073) 2.199 3.446 ( 0.438 1.195 -0.411) 1.337 3.948 ( -0.397 0.545 0.238) 0.715 3.987 ( 0.312 0.270 -1.109) 1.184 4.090 ( -0.164 -1.288 1.682) 2.125 4.139 ( 0.519 -0.165 -0.279) 0.612 4.300 ( -0.898 0.709 2.020) 2.321 4.413 ( 1.142 1.000 -2.310) 2.764 4.490 ( -0.486 -1.322 0.800) 1.620 4.522 ( -0.300 -1.295 -0.722) 1.513 4.761 ( -0.090 0.672 0.493) 0.838 4.786 ( -0.002 0.432 -0.413) 0.598 4.943 ( -0.180 -2.092 0.429) 2.143 4.965 ( 0.087 -2.515 0.106) 2.519 4.991 ( 0.734 -2.088 -0.411) 2.252 4.997 ( -0.223 -1.883 -0.069) 1.897 5.049 ( -0.243 -1.901 -0.036) 1.917 5.058 ( -0.125 -2.328 -0.378) 2.362 5.248 ( -0.275 2.075 -0.038) 2.093 5.251 ( 0.185 2.031 -0.134) 2.044 5.286 ( 0.205 1.185 0.353) 1.254 5.300 ( -0.110 1.390 -0.166) 1.404 ======================= Grid point 93 (41/84) ======================= q-point: (-0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -11.239 0.813 0.540) 11.282 0.722 ( -9.432 6.380 2.541) 11.667 0.922 ( -5.399 -1.649 -0.839) 5.707 0.996 ( 3.832 0.337 -0.078) 3.847 1.082 ( 2.897 -2.762 0.754) 4.073 1.190 ( 4.346 -2.741 1.772) 5.435 1.267 ( 2.683 0.573 -2.033) 3.415 1.313 ( 2.925 3.238 -1.131) 4.508 1.492 ( -5.898 2.153 -0.824) 6.332 1.516 ( -4.266 1.320 -1.030) 4.583 1.574 ( -2.178 -2.125 0.987) 3.199 1.627 ( -0.880 -3.740 0.007) 3.842 1.678 ( -5.074 1.189 0.684) 5.256 1.751 ( -2.266 0.547 0.133) 2.335 1.792 ( -1.298 0.002 1.134) 1.724 1.855 ( -2.388 -2.364 -1.336) 3.616 1.974 ( 1.565 -2.401 -0.488) 2.907 2.086 ( -1.207 0.580 -0.780) 1.549 2.126 ( 7.928 -0.947 -0.315) 7.990 2.228 ( 6.959 1.973 -0.100) 7.234 2.338 ( -4.313 -4.164 -0.302) 6.003 2.413 ( 0.447 -3.741 0.566) 3.810 2.515 ( -0.596 -1.961 0.356) 2.081 2.560 ( 0.490 -0.867 0.076) 0.998 3.244 ( -2.477 2.432 -0.290) 3.484 3.374 ( 2.437 1.329 -1.612) 3.210 3.388 ( 0.351 2.291 2.583) 3.471 3.455 ( 0.783 0.266 -0.855) 1.189 3.949 ( 0.075 0.772 0.328) 0.842 3.991 ( 1.100 0.922 -0.822) 1.653 4.100 ( -0.286 -1.287 1.087) 1.709 4.150 ( 0.885 -0.109 -0.494) 1.019 4.312 ( 0.199 0.579 2.004) 2.095 4.420 ( 1.823 1.103 -2.266) 3.111 4.492 ( -0.247 -1.285 0.899) 1.588 4.507 ( -0.454 -1.412 -0.353) 1.524 4.734 ( -2.747 0.361 0.079) 2.772 4.767 ( -1.679 0.513 0.068) 1.757 4.950 ( 0.548 -1.712 0.244) 1.814 4.969 ( 0.243 -2.064 -0.215) 2.089 4.983 ( -0.230 -2.394 -0.297) 2.423 5.008 ( 0.457 -1.580 -0.009) 1.645 5.049 ( 0.446 -2.319 -0.181) 2.368 5.057 ( 0.226 -2.404 0.118) 2.417 5.248 ( 0.331 2.066 0.031) 2.092 5.261 ( 0.775 2.032 -0.050) 2.176 5.294 ( 0.099 1.181 0.252) 1.212 5.296 ( -0.065 1.480 -0.226) 1.499 ======================= Grid point 94 (42/84) ======================= q-point: (-0.17 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -0.523 11.416 1.295) 11.501 0.598 ( -4.309 8.444 6.018) 11.229 0.814 ( -1.989 1.443 -2.707) 3.656 1.023 ( -1.281 2.708 -1.276) 3.256 1.061 ( -13.855 9.698 -0.150) 16.913 1.121 ( -2.818 0.726 1.867) 3.457 1.301 ( 4.509 0.201 1.532) 4.767 1.371 ( 0.701 0.501 1.226) 1.499 1.440 ( 3.560 0.632 -2.075) 4.169 1.494 ( -1.239 -3.122 -0.209) 3.365 1.548 ( -0.423 -0.471 0.612) 0.880 1.584 ( -1.969 -1.907 -1.339) 3.051 1.646 ( 0.508 1.351 -0.374) 1.491 1.715 ( -2.160 -0.230 1.448) 2.611 1.773 ( -1.998 0.733 -0.560) 2.201 1.799 ( -0.399 -0.626 -4.389) 4.451 1.984 ( 0.101 -0.967 0.858) 1.297 2.063 ( -1.243 -0.670 0.088) 1.415 2.246 ( -2.034 -0.978 0.354) 2.284 2.267 ( 4.674 -1.605 0.650) 4.984 2.353 ( 4.867 1.703 0.067) 5.157 2.416 ( -1.132 -2.117 0.449) 2.442 2.495 ( -1.219 -0.712 -0.626) 1.544 2.562 ( -0.046 -1.611 -0.500) 1.688 3.207 ( -1.171 2.901 0.441) 3.159 3.365 ( -0.651 1.964 -1.566) 2.595 3.452 ( 2.463 0.375 1.641) 2.983 3.464 ( 0.816 -0.441 0.293) 0.973 3.955 ( 0.227 0.928 0.413) 1.041 4.012 ( 1.280 1.611 -0.230) 2.071 4.100 ( -0.368 -1.391 0.374) 1.487 4.157 ( 0.606 0.137 -1.295) 1.437 4.340 ( 0.664 -0.332 1.654) 1.813 4.441 ( 2.227 -0.039 -1.880) 2.915 4.492 ( -0.654 -1.117 1.118) 1.710 4.507 ( 0.277 -1.136 0.684) 1.354 4.675 ( -2.956 0.354 0.307) 2.993 4.724 ( -2.418 0.859 -0.202) 2.574 4.962 ( 0.389 -0.920 -0.294) 1.041 4.972 ( 0.525 -2.082 -0.238) 2.161 4.983 ( 0.316 -2.542 -0.030) 2.562 5.015 ( 0.217 -1.396 0.243) 1.434 5.051 ( -0.123 -2.099 -0.007) 2.103 5.071 ( 0.645 -3.014 0.164) 3.087 5.259 ( 0.487 2.003 0.168) 2.068 5.273 ( 0.427 1.692 -0.166) 1.753 5.292 ( 0.169 1.748 -0.218) 1.769 5.299 ( -0.015 1.529 0.206) 1.543 ======================= Grid point 95 (43/84) ======================= q-point: ( 0.00 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -1.425 10.124 1.110) 10.284 0.820 ( -0.202 6.311 -3.749) 7.344 0.965 ( 0.070 5.398 2.664) 6.020 1.022 ( -1.373 -0.407 0.220) 1.449 1.111 ( 1.495 9.857 2.306) 10.233 1.210 ( 0.172 8.541 -0.964) 8.596 1.328 ( -1.735 -3.692 1.015) 4.204 1.385 ( -0.163 -0.063 2.339) 2.346 1.402 ( -0.476 -0.900 -0.533) 1.149 1.471 ( 2.477 -0.405 1.836) 3.110 1.533 ( 0.107 -1.122 -0.936) 1.465 1.593 ( 0.884 1.102 0.265) 1.437 1.648 ( -0.189 0.665 -1.491) 1.643 1.705 ( -0.740 -0.587 1.224) 1.546 1.733 ( -0.258 -1.537 -2.919) 3.309 1.755 ( 1.009 1.755 -2.005) 2.849 2.000 ( -0.343 0.397 2.028) 2.095 2.091 ( 1.332 2.086 -1.784) 3.052 2.228 ( -0.129 -0.013 1.766) 1.770 2.292 ( 1.790 -2.825 -0.772) 3.432 2.344 ( -3.037 -1.105 2.383) 4.015 2.446 ( 0.476 -0.174 -0.665) 0.836 2.489 ( 0.646 1.285 -0.833) 1.662 2.504 ( -0.786 -2.005 -1.178) 2.455 3.271 ( 0.166 3.033 1.589) 3.428 3.373 ( -0.627 1.751 -2.336) 2.986 3.460 ( 0.616 -1.512 0.804) 1.820 3.467 ( -0.116 -1.752 0.640) 1.869 3.992 ( 0.244 1.446 0.954) 1.750 4.057 ( -0.050 1.372 -0.689) 1.536 4.068 ( -0.552 -0.739 0.618) 1.111 4.153 ( 0.527 0.056 -2.089) 2.156 4.338 ( -0.617 -0.664 1.457) 1.716 4.423 ( 0.260 -1.175 -1.718) 2.098 4.475 ( -0.212 -0.933 1.633) 1.892 4.520 ( 0.015 0.269 0.128) 0.298 4.677 ( 0.528 1.894 0.677) 2.079 4.719 ( -0.311 1.791 -0.780) 1.978 4.919 ( 0.042 -3.036 0.050) 3.036 4.933 ( -0.037 -2.398 -0.340) 2.423 4.961 ( 0.797 -2.036 0.202) 2.196 4.974 ( -0.780 -1.247 -0.222) 1.488 5.011 ( 0.095 -2.036 0.247) 2.053 5.018 ( -0.048 -2.328 -0.017) 2.328 5.302 ( 0.003 1.226 -0.061) 1.227 5.303 ( -0.100 1.783 -0.107) 1.789 5.328 ( 0.199 1.194 0.170) 1.222 5.333 ( -0.084 1.418 -0.030) 1.420 ======================= Grid point 96 (44/84) ======================= q-point: ( 0.17 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -1.608 9.507 1.251) 9.723 0.776 ( -0.518 8.037 -1.192) 8.141 0.948 ( -1.182 3.844 3.043) 5.043 0.987 ( -1.048 1.462 -1.339) 2.242 1.119 ( -4.687 -0.956 1.167) 4.923 1.202 ( -2.282 2.693 -0.748) 3.609 1.367 ( 2.583 3.063 1.612) 4.318 1.374 ( -2.327 -1.482 0.426) 2.791 1.417 ( 1.988 -2.778 0.072) 3.417 1.489 ( 0.898 0.750 -2.456) 2.721 1.555 ( 2.414 1.600 2.251) 3.668 1.595 ( -1.067 0.308 0.366) 1.169 1.646 ( 0.079 1.971 -0.973) 2.199 1.717 ( 2.328 0.627 0.680) 2.505 1.720 ( 2.619 -0.960 -2.974) 4.077 1.775 ( 1.333 -1.697 -0.400) 2.195 1.986 ( -2.281 0.080 1.465) 2.712 2.090 ( 0.048 0.042 -2.237) 2.238 2.233 ( -1.594 -1.974 0.538) 2.594 2.282 ( -1.704 -1.779 -0.270) 2.478 2.315 ( -1.969 1.000 2.124) 3.065 2.413 ( -3.184 -0.969 0.782) 3.419 2.461 ( -0.253 -1.127 -0.400) 1.222 2.506 ( -0.106 -1.671 -1.563) 2.290 3.300 ( 0.794 2.873 1.785) 3.474 3.346 ( 0.388 2.261 -1.887) 2.971 3.458 ( -0.931 -1.151 0.083) 1.483 3.479 ( 0.336 -1.182 0.354) 1.279 3.996 ( -0.935 1.314 1.155) 1.983 4.036 ( -0.955 1.616 -1.343) 2.308 4.061 ( -0.830 -0.702 1.044) 1.507 4.143 ( 0.408 0.034 -1.757) 1.804 4.332 ( -1.458 -0.043 1.655) 2.206 4.410 ( 0.169 -1.278 -1.674) 2.113 4.485 ( -0.421 -0.842 1.583) 1.841 4.514 ( -0.491 -0.566 -0.322) 0.816 4.717 ( 2.106 1.692 0.313) 2.719 4.728 ( 2.231 1.224 -0.418) 2.579 4.921 ( 0.208 -2.163 -0.174) 2.180 4.926 ( -0.373 -3.235 -0.097) 3.258 4.943 ( -1.477 -1.308 0.021) 1.973 4.980 ( 0.243 -1.774 0.030) 1.791 5.005 ( -0.194 -2.171 -0.132) 2.184 5.023 ( 0.114 -2.130 0.259) 2.149 5.297 ( -0.351 1.597 0.023) 1.635 5.301 ( -0.087 1.376 -0.046) 1.379 5.323 ( -0.670 1.503 -0.080) 1.647 5.332 ( -0.031 1.188 0.069) 1.191 ======================= Grid point 97 (45/84) ======================= q-point: ( 0.33 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 3.492 2.289 3.243) 5.287 0.775 ( 2.189 5.824 -0.957) 6.295 0.954 ( 0.302 0.975 -1.214) 1.586 0.976 ( -4.743 -2.563 1.155) 5.513 1.025 ( -2.480 1.199 1.440) 3.109 1.143 ( -2.428 -0.012 1.335) 2.771 1.293 ( -5.115 2.113 -1.305) 5.686 1.326 ( -3.237 0.416 -0.756) 3.351 1.447 ( 1.540 -5.898 -0.252) 6.101 1.523 ( -0.527 -1.048 0.132) 1.181 1.597 ( 2.550 0.972 -0.364) 2.753 1.627 ( 1.292 1.293 -1.663) 2.471 1.670 ( 2.632 -2.148 0.268) 3.407 1.718 ( 1.368 -2.228 -0.382) 2.642 1.787 ( 0.817 -2.941 -0.428) 3.082 1.825 ( 6.182 0.309 0.097) 6.190 1.960 ( -1.564 -0.486 0.371) 1.680 2.052 ( -2.052 -1.063 -0.879) 2.472 2.168 ( -3.899 0.019 -1.082) 4.046 2.251 ( -0.533 -1.756 -0.735) 1.977 2.256 ( -4.757 1.187 1.012) 5.006 2.417 ( 0.827 -2.563 1.253) 2.971 2.449 ( -0.332 -1.892 -0.808) 2.084 2.476 ( -1.544 -2.835 0.857) 3.340 3.319 ( 0.680 3.210 -0.033) 3.281 3.363 ( 1.387 2.089 0.539) 2.565 3.436 ( -1.229 0.233 0.006) 1.251 3.477 ( -0.295 0.288 -0.440) 0.603 3.982 ( -1.281 1.197 0.864) 1.955 4.007 ( -0.371 1.261 -1.363) 1.893 4.057 ( -0.765 -0.982 1.431) 1.897 4.135 ( 0.221 -0.146 -1.131) 1.162 4.321 ( -1.331 0.874 2.015) 2.568 4.404 ( 0.844 -1.248 -1.535) 2.151 4.480 ( -1.162 -0.766 0.542) 1.493 4.505 ( -0.085 -1.159 -0.111) 1.167 4.751 ( 1.874 0.756 -0.446) 2.069 4.781 ( 2.096 1.007 0.314) 2.346 4.911 ( -0.639 -2.970 0.083) 3.039 4.920 ( -0.937 -0.752 0.254) 1.228 4.932 ( 0.796 -2.194 -0.285) 2.351 4.971 ( -0.795 -2.025 -0.128) 2.180 5.007 ( 0.306 -2.237 -0.258) 2.272 5.023 ( -0.292 -1.890 0.126) 1.917 5.290 ( -0.382 1.521 0.050) 1.569 5.298 ( -0.257 1.723 -0.034) 1.743 5.310 ( -0.449 1.297 0.051) 1.373 5.331 ( -0.096 1.155 -0.114) 1.165 ======================= Grid point 98 (46/84) ======================= q-point: (-0.50 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -8.380 -0.274 1.052) 8.451 0.821 ( 6.078 -0.941 -0.141) 6.152 0.905 ( 6.194 -0.400 3.002) 6.895 0.928 ( -3.804 0.294 2.473) 4.547 1.019 ( 0.582 -0.044 -0.670) 0.889 1.100 ( -4.347 -0.973 -3.124) 5.441 1.257 ( 3.199 4.281 1.723) 5.615 1.288 ( 0.370 1.530 -0.293) 1.601 1.463 ( -0.010 -7.820 0.269) 7.824 1.531 ( 0.901 -2.059 1.102) 2.503 1.578 ( -2.098 -2.412 -4.168) 5.253 1.601 ( -0.512 -0.474 -1.374) 1.541 1.720 ( 1.927 -3.997 0.251) 4.444 1.745 ( 0.147 -1.919 -0.724) 2.056 1.806 ( 0.780 -3.637 1.303) 3.941 1.888 ( -4.829 -0.984 -1.936) 5.295 1.954 ( 3.828 -0.489 0.762) 3.934 1.990 ( -1.535 0.973 -1.049) 2.098 2.149 ( 3.341 3.048 0.577) 4.559 2.181 ( -2.862 1.373 -0.891) 3.297 2.261 ( 1.305 -3.665 1.032) 4.025 2.366 ( -2.482 -3.812 -3.067) 5.486 2.470 ( -0.910 -2.400 1.900) 3.194 2.494 ( 2.378 -2.236 1.464) 3.577 3.329 ( -0.493 3.010 0.611) 3.111 3.386 ( 1.279 2.186 -0.965) 2.710 3.417 ( -0.936 1.254 1.103) 1.914 3.470 ( 0.091 0.968 -0.636) 1.161 3.969 ( -0.586 1.212 0.461) 1.423 3.999 ( 0.667 1.110 -0.956) 1.610 4.061 ( -0.355 -1.499 1.680) 2.279 4.131 ( 0.532 -0.565 -1.050) 1.306 4.321 ( -0.796 1.178 2.172) 2.596 4.413 ( 1.381 -1.114 -1.517) 2.334 4.465 ( -0.739 -0.908 0.692) 1.360 4.501 ( -0.137 -0.687 -0.472) 0.845 4.775 ( 0.417 0.698 0.228) 0.844 4.795 ( -0.519 0.568 -0.506) 0.921 4.910 ( 0.163 -2.729 0.629) 2.806 4.911 ( -0.183 -0.852 0.369) 0.946 4.948 ( 1.211 -2.169 -0.415) 2.519 4.951 ( -0.952 -2.118 -0.447) 2.365 5.010 ( 0.311 -2.125 -0.151) 2.153 5.015 ( -0.486 -1.693 -0.182) 1.770 5.286 ( -0.094 1.604 0.049) 1.608 5.292 ( 0.056 1.913 -0.176) 1.921 5.310 ( 0.103 1.026 0.354) 1.090 5.327 ( -0.048 1.152 -0.283) 1.188 ======================= Grid point 99 (47/84) ======================= q-point: (-0.33 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -1.875 6.946 1.553) 7.360 0.851 ( -4.511 5.394 2.299) 7.398 0.904 ( -3.051 0.456 -1.766) 3.555 1.002 ( 3.549 0.046 1.031) 3.696 1.033 ( 2.882 -2.217 0.559) 3.679 1.118 ( 7.316 -3.012 1.209) 8.004 1.297 ( 2.149 2.301 -1.081) 3.329 1.359 ( 3.081 0.768 -0.897) 3.299 1.449 ( -2.360 -5.718 0.629) 6.218 1.507 ( -1.163 -1.832 -2.015) 2.961 1.561 ( -1.295 0.710 -1.254) 1.937 1.572 ( 0.497 -1.761 1.267) 2.225 1.685 ( -2.809 -0.994 -0.724) 3.066 1.757 ( 0.422 -1.331 -0.778) 1.599 1.782 ( -3.765 -0.713 -0.243) 3.839 1.800 ( -2.723 -1.769 0.562) 3.295 1.935 ( 1.184 -0.468 0.113) 1.278 2.100 ( 6.631 -1.840 -0.085) 6.882 2.122 ( -1.459 2.606 -1.590) 3.383 2.237 ( 1.286 -2.744 0.364) 3.052 2.299 ( 3.205 2.010 -0.002) 3.783 2.331 ( 1.475 -3.955 0.347) 4.235 2.470 ( -0.414 -2.365 0.689) 2.498 2.539 ( 1.272 -1.285 0.122) 1.812 3.303 ( -2.145 3.212 0.299) 3.873 3.403 ( 0.899 1.403 -0.946) 1.916 3.425 ( 0.476 1.166 1.565) 2.009 3.463 ( -0.208 0.419 -0.827) 0.950 3.968 ( 0.144 0.960 0.134) 0.980 4.015 ( 1.654 1.464 -0.574) 2.282 4.070 ( -0.362 -1.535 1.381) 2.097 4.140 ( 1.314 -0.868 -1.055) 1.895 4.327 ( -0.505 0.655 1.680) 1.872 4.423 ( 1.189 -0.956 -1.595) 2.208 4.465 ( -0.417 -0.909 1.040) 1.443 4.497 ( 0.457 0.385 -0.326) 0.680 4.746 ( -2.697 0.797 -0.422) 2.843 4.781 ( -1.188 0.842 0.304) 1.488 4.917 ( 0.541 -1.896 0.214) 1.983 4.922 ( 0.071 -2.466 0.014) 2.467 4.934 ( -0.021 -1.800 -0.125) 1.804 4.969 ( 1.017 -2.083 -0.189) 2.325 5.005 ( -0.096 -1.883 -0.351) 1.918 5.016 ( 0.121 -1.819 0.223) 1.837 5.289 ( 0.377 1.791 0.051) 1.831 5.298 ( 0.458 1.567 -0.061) 1.634 5.318 ( 0.333 1.071 0.288) 1.158 5.324 ( 0.057 1.222 -0.323) 1.265 ======================= Grid point 100 (48/84) ======================= q-point: (-0.17 0.30 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -5.243 7.818 0.626) 9.435 0.774 ( 6.849 11.254 1.170) 13.226 0.871 ( 1.412 4.138 -0.457) 4.396 1.028 ( 0.004 -0.842 0.155) 0.856 1.146 ( 4.093 0.001 1.265) 4.283 1.218 ( -2.342 4.735 -0.918) 5.361 1.316 ( 1.445 1.378 1.592) 2.553 1.347 ( 0.175 -1.131 0.203) 1.163 1.416 ( -0.794 -3.691 0.463) 3.804 1.467 ( -2.015 1.108 -0.296) 2.318 1.557 ( -1.196 -0.426 -0.022) 1.270 1.566 ( 0.676 1.440 -0.564) 1.688 1.667 ( 0.562 0.013 -0.398) 0.689 1.707 ( -1.906 -0.367 0.374) 1.976 1.752 ( -0.968 -2.233 -0.741) 2.544 1.777 ( 0.329 -0.768 -1.760) 1.948 1.971 ( 1.243 -0.082 1.212) 1.738 2.091 ( 0.366 2.786 -2.068) 3.489 2.218 ( 1.940 -2.104 1.022) 3.039 2.228 ( 2.230 -1.501 0.524) 2.738 2.361 ( -0.294 -2.746 1.599) 3.191 2.400 ( 4.989 2.495 -0.410) 5.593 2.469 ( 0.434 -2.205 -0.512) 2.305 2.541 ( -0.717 -0.377 -0.859) 1.181 3.271 ( -1.301 3.261 0.692) 3.579 3.400 ( -0.181 1.326 -1.213) 1.807 3.451 ( -0.179 -0.766 -0.026) 0.787 3.453 ( 0.704 -0.475 0.943) 1.269 3.976 ( 0.539 1.100 0.293) 1.259 4.045 ( 1.668 1.545 -0.539) 2.337 4.072 ( -0.536 -1.210 0.939) 1.623 4.154 ( 1.129 -0.494 -1.432) 1.889 4.333 ( -0.285 -0.235 1.308) 1.360 4.428 ( 0.859 -0.783 -1.645) 2.014 4.466 ( -0.259 -1.059 1.066) 1.524 4.511 ( 0.630 0.838 0.356) 1.107 4.692 ( -2.174 1.303 0.019) 2.535 4.748 ( -1.967 1.501 -0.110) 2.477 4.918 ( 0.019 -3.427 -0.089) 3.428 4.933 ( 0.637 -2.001 -0.451) 2.148 4.941 ( 0.599 -1.215 0.263) 1.380 4.980 ( 0.268 -1.852 0.064) 1.873 5.006 ( 0.271 -2.259 -0.246) 2.288 5.018 ( -0.081 -1.865 0.359) 1.901 5.299 ( 0.475 1.805 0.025) 1.866 5.303 ( 0.069 1.277 -0.032) 1.279 5.323 ( 0.212 1.207 -0.187) 1.239 5.329 ( 0.424 1.323 0.162) 1.399 ======================= Grid point 101 (49/84) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -0.624 7.229 1.422) 7.394 0.939 ( 0.603 4.514 -0.979) 4.659 1.004 ( -1.002 0.244 -0.311) 1.077 1.045 ( -0.404 0.820 -1.672) 1.905 1.227 ( -3.590 1.367 2.235) 4.445 1.249 ( 2.852 -3.041 1.860) 4.565 1.346 ( 2.107 4.287 -0.180) 4.780 1.388 ( -2.752 0.005 -0.587) 2.814 1.429 ( -1.430 2.906 1.532) 3.583 1.476 ( 3.485 0.517 2.855) 4.535 1.519 ( -0.124 0.506 -0.844) 0.992 1.597 ( 1.241 -0.591 -0.036) 1.375 1.670 ( 0.352 0.552 -0.238) 0.697 1.688 ( -0.836 -0.878 0.553) 1.332 1.717 ( 1.122 0.852 -1.034) 1.747 1.776 ( -0.010 0.076 -1.241) 1.243 2.021 ( 0.068 1.914 1.393) 2.368 2.128 ( 0.704 0.444 -2.692) 2.817 2.218 ( 0.488 -1.739 0.734) 1.950 2.233 ( -0.608 -1.291 -0.183) 1.439 2.336 ( -0.977 0.645 2.782) 3.018 2.424 ( 0.131 -2.315 0.646) 2.407 2.481 ( -0.086 0.378 -2.143) 2.178 2.507 ( -0.655 0.150 -1.998) 2.108 3.329 ( 0.102 2.605 1.131) 2.842 3.398 ( -0.455 0.802 -1.438) 1.708 3.425 ( -0.074 -2.181 0.323) 2.206 3.433 ( 0.566 -1.117 0.151) 1.261 4.022 ( -0.013 1.350 1.597) 2.092 4.053 ( -0.978 -0.452 1.557) 1.894 4.089 ( 0.718 1.467 -1.002) 1.916 4.147 ( 0.744 -0.793 -1.385) 1.761 4.340 ( -0.421 0.887 1.143) 1.506 4.405 ( -0.143 -1.138 -0.607) 1.298 4.466 ( -0.051 0.524 0.219) 0.571 4.520 ( -0.282 -0.522 -0.854) 1.040 4.722 ( 0.657 2.400 0.588) 2.556 4.761 ( -0.422 2.254 -0.819) 2.435 4.846 ( 0.225 -3.610 0.437) 3.643 4.875 ( -0.183 -3.202 -0.801) 3.306 4.931 ( -0.054 -0.457 0.711) 0.847 4.961 ( 0.107 -0.288 -0.530) 0.612 4.970 ( 0.227 -1.851 0.231) 1.879 4.981 ( -0.311 -1.324 -0.142) 1.367 5.324 ( -0.048 0.928 0.101) 0.935 5.333 ( -0.232 1.012 -0.269) 1.072 5.345 ( 0.323 0.528 0.243) 0.664 5.353 ( 0.006 0.529 -0.104) 0.539 ======================= Grid point 102 (50/84) ======================= q-point: ( 0.17 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -2.730 7.041 0.265) 7.556 0.936 ( -0.783 5.698 0.317) 5.761 0.960 ( -2.083 0.347 -0.147) 2.117 1.008 ( -1.977 -0.783 -0.295) 2.147 1.140 ( -6.032 2.714 2.624) 7.116 1.254 ( -6.514 2.646 -0.764) 7.072 1.308 ( 0.150 -4.499 0.105) 4.502 1.382 ( 0.155 1.555 1.455) 2.136 1.415 ( -3.166 -0.223 -0.230) 3.182 1.513 ( 0.090 -0.574 -0.221) 0.622 1.564 ( 3.347 0.730 2.159) 4.049 1.605 ( -0.664 0.277 -1.139) 1.347 1.664 ( -0.812 -0.438 0.042) 0.924 1.685 ( 1.216 -1.588 -0.998) 2.235 1.733 ( 0.067 0.976 -0.794) 1.260 1.757 ( 0.898 -0.186 -0.951) 1.321 2.011 ( -2.188 2.283 1.206) 3.384 2.092 ( -1.573 -0.057 -2.518) 2.969 2.199 ( -1.843 -1.315 0.006) 2.264 2.229 ( -0.404 -2.731 0.849) 2.888 2.339 ( -1.973 1.422 3.241) 4.052 2.412 ( -3.153 0.767 -1.514) 3.581 2.427 ( -1.334 -2.228 1.482) 2.990 2.470 ( -1.516 -1.690 -2.884) 3.671 3.357 ( 1.236 2.457 1.424) 3.097 3.385 ( 0.593 1.723 -1.367) 2.278 3.430 ( 0.389 -1.488 -0.020) 1.538 3.455 ( 1.304 -1.330 -0.092) 1.865 4.020 ( -1.386 0.987 1.150) 2.054 4.046 ( -1.083 -0.371 1.379) 1.792 4.080 ( -0.798 2.113 -0.786) 2.392 4.140 ( 0.118 -0.467 -1.479) 1.555 4.343 ( -0.516 1.073 1.394) 1.834 4.392 ( -0.233 -0.643 -1.094) 1.290 4.468 ( -0.508 -0.570 1.271) 1.483 4.498 ( -0.871 -1.051 -1.199) 1.817 4.753 ( 1.132 1.863 -0.257) 2.195 4.761 ( 1.847 1.985 0.039) 2.711 4.856 ( 0.052 -3.249 0.267) 3.260 4.868 ( 0.509 -2.893 -0.458) 2.973 4.931 ( -0.539 0.075 0.518) 0.751 4.952 ( -0.510 -0.775 -0.359) 0.995 4.968 ( -0.115 -1.449 -0.332) 1.491 4.983 ( 0.187 -1.752 0.305) 1.788 5.323 ( -0.264 0.910 0.089) 0.951 5.325 ( -0.287 0.904 0.013) 0.948 5.347 ( -0.475 0.752 -0.165) 0.905 5.350 ( 0.007 0.509 0.006) 0.509 ======================= Grid point 103 (51/84) ======================= q-point: ( 0.33 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -2.110 5.167 0.738) 5.630 0.893 ( -3.254 2.762 1.149) 4.421 0.939 ( -4.117 0.988 1.066) 4.366 0.966 ( 0.102 0.403 -0.025) 0.416 1.043 ( -4.859 0.754 -0.178) 4.920 1.166 ( -2.249 2.739 0.661) 3.605 1.282 ( -2.296 -5.174 0.213) 5.664 1.344 ( -2.360 -2.216 -0.992) 3.386 1.358 ( -2.736 2.147 -0.127) 3.480 1.496 ( -1.778 -2.577 0.365) 3.152 1.599 ( 1.056 -0.848 0.961) 1.661 1.605 ( -1.231 -1.264 -2.925) 3.416 1.657 ( 0.252 -0.237 -2.837) 2.857 1.670 ( 0.904 -2.101 -0.211) 2.297 1.721 ( 0.231 -1.235 0.917) 1.556 1.815 ( 3.563 -1.927 0.009) 4.051 1.971 ( -1.943 1.479 -0.472) 2.487 2.039 ( -2.113 -0.767 -0.458) 2.294 2.173 ( -0.331 0.805 -0.207) 0.895 2.216 ( -1.164 -1.188 -0.601) 1.768 2.289 ( -4.616 1.519 1.208) 5.007 2.367 ( -1.579 -2.273 -0.859) 2.898 2.411 ( -0.945 -1.632 -0.278) 1.907 2.422 ( -1.345 -2.128 2.688) 3.683 3.386 ( 0.848 3.160 0.059) 3.272 3.401 ( 1.418 1.520 0.294) 2.100 3.437 ( 0.240 -0.183 0.006) 0.302 3.474 ( 0.865 -0.745 -0.465) 1.233 4.001 ( -1.250 0.862 0.802) 1.717 4.037 ( -0.888 -0.465 0.932) 1.369 4.051 ( -1.002 2.103 -0.984) 2.529 4.126 ( -0.123 -0.861 -1.313) 1.575 4.344 ( -0.757 1.296 1.360) 2.026 4.380 ( 0.209 -0.859 -0.886) 1.252 4.463 ( -1.005 -0.792 0.172) 1.291 4.480 ( -0.203 -1.254 0.722) 1.462 4.771 ( 1.382 1.287 -0.553) 1.968 4.805 ( 1.544 1.301 0.329) 2.045 4.852 ( -0.157 -2.660 0.082) 2.665 4.885 ( 0.984 -2.410 -0.127) 2.606 4.921 ( -0.715 0.743 0.189) 1.049 4.939 ( -0.575 -0.859 -0.203) 1.054 4.965 ( 0.102 -1.735 -0.256) 1.756 4.986 ( -0.166 -1.784 0.177) 1.800 5.316 ( -0.385 0.968 0.127) 1.049 5.324 ( -0.091 0.744 0.185) 0.772 5.334 ( -0.525 1.020 -0.205) 1.165 5.348 ( -0.069 0.468 -0.211) 0.518 ======================= Grid point 104 (52/84) ======================= q-point: (-0.50 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 2.361 0.806 1.653) 2.993 0.832 ( -3.492 2.220 1.515) 4.406 0.906 ( 1.069 0.902 0.329) 1.437 0.976 ( 0.187 2.330 2.150) 3.176 0.998 ( 0.706 -0.303 -0.359) 0.848 1.103 ( -3.068 1.225 -3.202) 4.601 1.272 ( 0.282 -5.626 0.898) 5.704 1.310 ( 0.176 -4.801 -1.140) 4.938 1.340 ( 1.075 2.968 1.560) 3.521 1.484 ( 0.045 -2.669 0.983) 2.845 1.522 ( -1.760 -0.898 -4.624) 5.029 1.604 ( -0.729 -0.391 -3.319) 3.421 1.645 ( 1.229 -1.970 1.075) 2.559 1.696 ( 0.862 -2.491 -0.924) 2.793 1.759 ( 1.271 -0.923 2.364) 2.839 1.840 ( -1.208 -3.147 -1.219) 3.585 1.960 ( 1.006 0.825 0.192) 1.315 1.997 ( -0.536 -0.310 -1.222) 1.370 2.179 ( -0.361 -0.297 -0.621) 0.778 2.196 ( 0.501 -0.266 -0.728) 0.923 2.237 ( -0.533 1.612 1.424) 2.216 2.308 ( -1.045 -1.600 -2.173) 2.894 2.424 ( -0.965 -1.831 2.397) 3.167 2.446 ( 2.141 -2.304 1.917) 3.684 3.394 ( -0.579 3.028 0.327) 3.100 3.423 ( 0.887 1.299 -0.431) 1.631 3.440 ( -0.312 0.874 0.774) 1.208 3.479 ( 0.140 -0.214 -0.619) 0.669 3.989 ( -0.667 0.838 0.540) 1.199 4.030 ( -0.675 -0.734 0.773) 1.261 4.038 ( 0.691 1.689 -0.694) 1.952 4.114 ( 0.401 -1.177 -1.551) 1.988 4.340 ( -0.696 0.665 0.968) 1.365 4.381 ( 0.536 -1.631 -0.819) 1.902 4.457 ( -0.115 0.251 1.204) 1.235 4.489 ( 0.338 -0.643 0.592) 0.937 4.791 ( 0.542 0.863 0.154) 1.030 4.810 ( -0.650 0.919 -0.649) 1.299 4.858 ( 0.121 -2.210 0.726) 2.329 4.892 ( -0.098 -2.407 -0.538) 2.469 4.915 ( -0.088 0.671 0.209) 0.709 4.929 ( 0.199 -0.289 -0.353) 0.498 4.969 ( 0.334 -1.826 0.125) 1.860 4.980 ( -0.366 -1.747 -0.195) 1.795 5.313 ( -0.059 1.018 0.182) 1.036 5.325 ( -0.197 0.611 0.179) 0.666 5.327 ( 0.239 1.155 -0.133) 1.187 5.345 ( 0.049 0.473 -0.352) 0.591 ======================= Grid point 105 (53/84) ======================= q-point: (-0.33 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 2.084 4.784 0.911) 5.297 0.895 ( 3.117 0.592 1.205) 3.394 0.953 ( 2.022 0.126 1.405) 2.465 0.985 ( 0.702 -0.073 -0.207) 0.736 1.028 ( 0.408 3.438 -0.294) 3.474 1.111 ( 7.903 2.521 0.390) 8.305 1.302 ( 1.718 -5.971 0.698) 6.253 1.328 ( 2.354 -3.560 -1.529) 4.534 1.369 ( -0.567 2.121 0.694) 2.303 1.471 ( 1.406 -1.303 -1.819) 2.642 1.538 ( 2.455 -1.392 1.216) 3.073 1.569 ( 0.126 -0.735 -2.320) 2.437 1.651 ( -0.647 -1.370 -0.675) 1.659 1.695 ( -0.023 -2.837 -1.042) 3.022 1.781 ( -2.032 0.029 0.125) 2.036 1.785 ( -1.336 -0.311 0.061) 1.373 1.953 ( 0.676 1.811 -0.404) 1.975 2.053 ( 4.749 -2.580 -0.546) 5.432 2.168 ( 0.061 0.686 -0.657) 0.952 2.193 ( 0.374 -0.722 0.296) 0.865 2.270 ( 1.863 -0.910 0.728) 2.198 2.342 ( 4.690 0.670 -0.124) 4.739 2.429 ( -0.240 -0.803 1.142) 1.417 2.505 ( 2.250 -2.128 0.569) 3.149 3.369 ( -1.983 3.022 0.190) 3.620 3.429 ( 0.053 0.948 -0.492) 1.069 3.438 ( -0.669 0.266 0.983) 1.219 3.465 ( -0.871 -0.340 -0.786) 1.221 3.987 ( 0.033 0.957 0.450) 1.058 4.035 ( 0.097 -1.002 1.254) 1.608 4.054 ( 1.450 1.380 -0.674) 2.112 4.117 ( 1.417 -1.311 -1.577) 2.493 4.337 ( -0.456 0.456 0.716) 0.964 4.389 ( 0.825 -1.974 -0.276) 2.158 4.469 ( 0.016 1.093 0.773) 1.338 4.505 ( 0.936 0.033 0.157) 0.949 4.767 ( -2.058 1.328 -0.555) 2.512 4.802 ( -0.476 1.245 0.313) 1.369 4.856 ( -0.798 -2.893 0.099) 3.002 4.884 ( -0.031 -2.276 -0.134) 2.280 4.917 ( 0.183 0.195 0.123) 0.295 4.942 ( 1.010 -0.296 -0.172) 1.067 4.968 ( -0.265 -1.762 -0.310) 1.809 4.981 ( 0.323 -1.600 0.255) 1.652 5.318 ( 0.407 1.056 0.225) 1.154 5.324 ( -0.004 0.867 0.021) 0.868 5.336 ( 0.621 0.709 0.042) 0.944 5.343 ( 0.113 0.551 -0.392) 0.686 ======================= Grid point 106 (54/84) ======================= q-point: (-0.17 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 0.382 4.818 0.433) 4.853 0.933 ( 0.350 3.807 -0.025) 3.823 0.997 ( 3.534 3.092 0.002) 4.696 1.020 ( 1.637 1.299 -0.443) 2.136 1.114 ( 6.036 0.273 2.212) 6.434 1.264 ( 4.186 0.362 0.155) 4.205 1.321 ( -0.216 -0.551 -0.294) 0.661 1.354 ( 2.678 -1.829 1.159) 3.444 1.382 ( 1.531 2.886 0.527) 3.309 1.473 ( -1.043 -0.679 0.618) 1.390 1.562 ( -1.502 0.381 0.296) 1.578 1.577 ( 0.684 -0.699 -1.298) 1.625 1.641 ( 1.785 -1.257 -0.276) 2.201 1.689 ( 0.271 -2.862 0.020) 2.875 1.732 ( -1.318 1.847 -1.453) 2.695 1.778 ( 0.074 0.322 -0.074) 0.339 1.988 ( 2.028 1.826 0.556) 2.785 2.117 ( 2.675 -2.223 -2.147) 4.087 2.188 ( 2.008 0.925 0.333) 2.235 2.217 ( 1.274 0.121 0.878) 1.552 2.317 ( 0.994 -0.922 1.969) 2.391 2.410 ( 1.451 -3.172 -0.275) 3.499 2.453 ( 2.900 2.465 -0.498) 3.838 2.531 ( 0.483 -0.932 -1.070) 1.500 3.335 ( -1.475 2.927 0.529) 3.320 3.419 ( -0.416 0.533 -0.570) 0.884 3.432 ( -0.762 -1.462 0.475) 1.715 3.436 ( -0.995 -0.589 -0.489) 1.256 4.000 ( 0.598 1.275 1.008) 1.732 4.050 ( -0.260 -0.912 1.728) 1.971 4.076 ( 1.584 1.366 -1.140) 2.382 4.135 ( 1.626 -1.339 -1.307) 2.479 4.337 ( -0.290 0.758 0.874) 1.192 4.403 ( 0.541 -1.806 0.104) 1.888 4.469 ( -0.031 1.375 -0.461) 1.450 4.522 ( 0.590 -0.042 -0.151) 0.611 4.727 ( -1.373 2.103 -0.125) 2.515 4.784 ( -1.308 1.959 -0.102) 2.358 4.844 ( -0.333 -3.545 0.075) 3.561 4.883 ( 0.021 -2.810 -0.368) 2.834 4.923 ( 0.162 -0.241 0.493) 0.572 4.957 ( 0.663 -0.329 -0.261) 0.784 4.965 ( 0.189 -1.805 -0.191) 1.824 4.986 ( -0.069 -1.380 0.195) 1.396 5.324 ( -0.012 0.898 0.053) 0.900 5.331 ( 0.591 1.103 0.186) 1.266 5.340 ( -0.002 0.506 -0.290) 0.583 5.348 ( 0.524 0.542 -0.007) 0.753 ======================= Grid point 107 (55/84) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( -0.783 -1.999 -0.245) 2.161 0.979 ( -0.783 1.999 -0.245) 2.161 1.018 ( 0.406 -2.113 0.283) 2.171 1.018 ( 0.406 2.113 0.283) 2.171 1.224 ( -0.252 -0.471 1.018) 1.149 1.224 ( -0.252 0.471 1.018) 1.149 1.387 ( -1.000 -0.775 -0.750) 1.471 1.387 ( -1.000 0.775 -0.750) 1.471 1.469 ( 0.374 -1.145 2.648) 2.909 1.469 ( 0.374 1.145 2.648) 2.909 1.564 ( 1.579 -2.648 -0.185) 3.088 1.564 ( 1.579 2.648 -0.185) 3.088 1.674 ( 0.650 -0.521 0.265) 0.874 1.674 ( 0.650 0.521 0.265) 0.874 1.756 ( -0.361 -1.933 -0.733) 2.099 1.756 ( -0.361 1.933 -0.733) 2.099 2.081 ( 0.952 -3.651 0.127) 3.776 2.081 ( 0.952 3.651 0.127) 3.776 2.214 ( -0.948 -0.946 -0.981) 1.660 2.214 ( -0.948 0.946 -0.981) 1.660 2.371 ( 0.058 -2.478 1.992) 3.180 2.371 ( 0.058 2.478 1.992) 3.180 2.498 ( -0.583 -0.862 -2.427) 2.641 2.498 ( -0.583 0.862 -2.427) 2.641 3.379 ( 0.038 -2.292 0.493) 2.345 3.379 ( 0.038 2.292 0.493) 2.345 3.414 ( 0.086 -0.813 -0.498) 0.957 3.414 ( 0.086 0.813 -0.498) 0.957 4.042 ( -0.695 -0.673 1.919) 2.149 4.042 ( -0.695 0.673 1.919) 2.149 4.121 ( 1.011 -1.556 -0.944) 2.082 4.121 ( 1.011 1.556 -0.944) 2.082 4.371 ( -0.286 -1.878 0.811) 2.066 4.371 ( -0.286 1.878 0.811) 2.066 4.495 ( -0.223 -1.742 -1.328) 2.202 4.495 ( -0.223 1.742 -1.328) 2.202 4.775 ( 0.443 -2.720 0.384) 2.782 4.775 ( 0.443 2.720 0.384) 2.782 4.815 ( -0.354 -2.511 -0.621) 2.611 4.815 ( -0.354 2.511 -0.621) 2.611 4.938 ( 0.098 -1.085 0.494) 1.196 4.938 ( 0.098 1.085 0.494) 1.196 4.963 ( -0.103 -0.492 -0.420) 0.655 4.963 ( -0.103 0.492 -0.420) 0.655 5.338 ( -0.145 -0.365 0.059) 0.398 5.338 ( -0.145 0.365 0.059) 0.398 5.355 ( 0.174 -0.330 -0.074) 0.380 5.355 ( 0.174 0.330 -0.074) 0.380 ======================= Grid point 109 (56/84) ======================= q-point: ( 0.17 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -2.680 -1.988 0.507) 3.375 0.945 ( -2.680 1.988 0.507) 3.375 0.998 ( -2.237 -1.645 -0.077) 2.778 0.998 ( -2.237 1.645 -0.077) 2.778 1.211 ( -2.626 -4.613 0.507) 5.332 1.211 ( -2.626 4.613 0.507) 5.332 1.340 ( -3.350 -4.562 0.652) 5.697 1.340 ( -3.350 4.562 0.652) 5.697 1.461 ( -2.287 -3.318 0.817) 4.112 1.461 ( -2.287 3.318 0.817) 4.112 1.593 ( 1.135 -1.248 -0.326) 1.718 1.593 ( 1.135 1.248 -0.326) 1.718 1.660 ( -1.535 -0.573 -0.484) 1.708 1.660 ( -1.535 0.573 -0.484) 1.708 1.753 ( 0.563 -0.619 -0.615) 1.038 1.753 ( 0.563 0.619 -0.615) 1.038 2.066 ( -2.343 -2.537 -0.576) 3.501 2.066 ( -2.343 2.537 -0.576) 3.501 2.191 ( -0.378 -0.827 0.287) 0.954 2.191 ( -0.378 0.827 0.287) 0.954 2.377 ( -1.921 -2.340 2.836) 4.148 2.377 ( -1.921 2.340 2.836) 4.148 2.437 ( -2.605 -1.517 -2.836) 4.139 2.437 ( -2.605 1.517 -2.836) 4.139 3.398 ( 1.263 -1.675 0.428) 2.141 3.398 ( 1.263 1.675 0.428) 2.141 3.422 ( 1.185 -1.820 -0.551) 2.241 3.422 ( 1.185 1.820 -0.551) 2.241 4.036 ( -1.410 -0.633 1.397) 2.084 4.036 ( -1.410 0.633 1.397) 2.084 4.119 ( -0.359 -1.532 -0.851) 1.789 4.119 ( -0.359 1.532 -0.851) 1.789 4.371 ( -0.351 -1.430 0.715) 1.637 4.371 ( -0.351 1.430 0.715) 1.637 4.474 ( -0.802 -1.046 -0.867) 1.578 4.474 ( -0.802 1.046 -0.867) 1.578 4.794 ( 0.826 -1.607 -0.004) 1.807 4.794 ( 0.826 1.607 -0.004) 1.807 4.813 ( 0.883 -1.830 -0.148) 2.037 4.813 ( 0.883 1.830 -0.148) 2.037 4.942 ( -0.205 -0.727 0.273) 0.804 4.942 ( -0.205 0.727 0.273) 0.804 4.955 ( -0.214 -0.678 -0.241) 0.751 4.955 ( -0.214 0.678 -0.241) 0.751 5.334 ( -0.342 -0.096 0.117) 0.374 5.334 ( -0.342 0.096 0.117) 0.374 5.354 ( -0.127 -0.034 -0.150) 0.199 5.354 ( -0.127 0.034 -0.150) 0.199 ======================= Grid point 111 (57/84) ======================= q-point: ( 0.33 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( -3.719 -2.688 0.917) 4.680 0.889 ( -3.719 2.688 0.917) 4.680 0.951 ( -1.823 -1.003 0.093) 2.083 0.951 ( -1.823 1.003 0.093) 2.083 1.143 ( -3.911 -7.283 0.417) 8.277 1.143 ( -3.911 7.283 0.417) 8.277 1.257 ( -4.572 -5.577 -0.514) 7.230 1.257 ( -4.572 5.577 -0.514) 7.230 1.426 ( -1.576 -3.705 0.380) 4.044 1.426 ( -1.576 3.705 0.380) 4.044 1.609 ( 0.042 -2.560 -1.757) 3.105 1.609 ( 0.042 2.560 -1.757) 3.105 1.625 ( 0.162 -1.681 -0.663) 1.814 1.625 ( 0.162 1.681 -0.663) 1.814 1.759 ( 0.488 -3.052 0.236) 3.099 1.759 ( 0.488 3.052 0.236) 3.099 2.010 ( -2.086 -1.950 -0.879) 2.987 2.010 ( -2.086 1.950 -0.879) 2.987 2.195 ( 0.081 -1.049 0.260) 1.084 2.195 ( 0.081 1.049 0.260) 1.084 2.323 ( -4.061 -1.932 -0.362) 4.511 2.323 ( -4.061 1.932 -0.362) 4.511 2.396 ( -0.897 -0.327 1.624) 1.884 2.396 ( -0.897 0.327 1.624) 1.884 3.425 ( 0.995 -0.705 0.118) 1.225 3.425 ( 0.995 0.705 0.118) 1.225 3.444 ( 1.339 -2.026 -0.239) 2.440 3.444 ( 1.339 2.026 -0.239) 2.440 4.020 ( -1.321 -0.924 1.007) 1.901 4.020 ( -1.321 0.924 1.007) 1.901 4.097 ( -0.561 -1.948 -1.353) 2.437 4.097 ( -0.561 1.948 -1.353) 2.437 4.366 ( -0.565 -0.747 -0.050) 0.937 4.366 ( -0.565 0.747 -0.050) 0.937 4.459 ( -0.409 -0.551 0.785) 1.042 4.459 ( -0.409 0.551 0.785) 1.042 4.805 ( 0.618 -1.999 -0.207) 2.102 4.805 ( 0.618 1.999 -0.207) 2.102 4.838 ( 1.147 -1.995 0.102) 2.303 4.838 ( 1.147 1.995 0.102) 2.303 4.936 ( -0.229 -0.437 -0.251) 0.554 4.936 ( -0.229 0.437 -0.251) 0.554 4.951 ( -0.289 -1.320 0.196) 1.366 4.951 ( -0.289 1.320 0.196) 1.366 5.329 ( -0.328 -0.206 0.216) 0.444 5.329 ( -0.328 0.206 0.216) 0.444 5.349 ( -0.168 -0.344 -0.277) 0.473 5.349 ( -0.168 0.344 -0.277) 0.473 ======================= Grid point 113 (58/84) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -0.566 -1.418 0.561) 1.626 0.845 ( -0.566 1.418 0.561) 1.626 0.939 ( 0.132 -2.234 0.627) 2.325 0.939 ( 0.132 2.234 0.627) 2.325 1.099 ( -0.131 -5.627 0.120) 5.630 1.099 ( -0.131 5.627 0.120) 5.630 1.197 ( -0.337 -4.177 -1.082) 4.328 1.197 ( -0.337 4.177 -1.082) 4.328 1.416 ( -0.022 -3.851 1.083) 4.001 1.416 ( -0.022 3.851 1.083) 4.001 1.558 ( -0.847 -3.038 -3.883) 5.003 1.558 ( -0.847 3.038 -3.883) 5.003 1.653 ( 1.004 -1.636 0.391) 1.958 1.653 ( 1.004 1.636 0.391) 1.958 1.777 ( 0.513 -2.505 0.857) 2.697 1.777 ( 0.513 2.505 0.857) 2.697 1.981 ( 0.104 -1.086 -0.892) 1.409 1.981 ( 0.104 1.086 -0.892) 1.409 2.180 ( -0.795 -0.750 -1.570) 1.913 2.180 ( -0.795 0.750 -1.570) 1.913 2.279 ( -0.160 -1.892 0.800) 2.060 2.279 ( -0.160 1.892 0.800) 2.060 2.411 ( 0.601 -0.761 2.082) 2.296 2.411 ( 0.601 0.761 2.082) 2.296 3.435 ( -0.123 -0.427 0.034) 0.446 3.435 ( -0.123 0.427 0.034) 0.446 3.460 ( 0.240 -1.375 -0.046) 1.396 3.460 ( 0.240 1.375 -0.046) 1.396 4.007 ( -0.761 -0.996 0.813) 1.494 4.007 ( -0.761 0.996 0.813) 1.494 4.082 ( 0.503 -1.968 -1.565) 2.564 4.082 ( 0.503 1.968 -1.565) 2.564 4.354 ( -0.313 -0.905 -0.258) 0.992 4.354 ( -0.313 0.905 -0.258) 0.992 4.472 ( 0.429 -0.961 1.454) 1.795 4.472 ( 0.429 0.961 1.454) 1.795 4.813 ( 0.066 -1.210 0.141) 1.220 4.813 ( 0.066 1.210 0.141) 1.220 4.847 ( -0.123 -1.672 -0.333) 1.709 4.847 ( -0.123 1.672 -0.333) 1.709 4.935 ( 0.332 -0.333 -0.150) 0.493 4.935 ( 0.332 0.333 -0.150) 0.493 4.946 ( -0.280 -0.996 0.093) 1.039 4.946 ( -0.280 0.996 0.093) 1.039 5.327 ( -0.076 -0.310 0.281) 0.425 5.327 ( -0.076 0.310 0.281) 0.425 5.345 ( 0.096 -0.454 -0.353) 0.584 5.345 ( 0.096 0.454 -0.353) 0.584 ======================= Grid point 115 (59/84) ======================= q-point: (-0.33 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 3.272 -1.429 0.773) 3.654 0.883 ( 3.272 1.429 0.773) 3.654 0.965 ( 1.656 -1.176 0.276) 2.050 0.965 ( 1.656 1.176 0.276) 2.050 1.150 ( 4.458 -5.222 0.744) 6.906 1.150 ( 4.458 5.222 0.744) 6.906 1.222 ( 3.506 -4.473 -0.856) 5.747 1.222 ( 3.506 4.473 -0.856) 5.747 1.433 ( 0.262 -2.976 0.741) 3.078 1.433 ( 0.262 2.976 0.741) 3.078 1.534 ( 1.880 -1.458 -1.931) 3.064 1.534 ( 1.880 1.458 -1.931) 3.064 1.654 ( -0.675 -1.263 -0.704) 1.596 1.654 ( -0.675 1.263 -0.704) 1.596 1.781 ( -0.522 -0.109 0.060) 0.537 1.781 ( -0.522 0.109 0.060) 0.537 1.999 ( 2.422 -2.545 -0.738) 3.590 1.999 ( 2.422 2.545 -0.738) 3.590 2.174 ( 1.292 -0.907 -0.019) 1.579 2.174 ( 1.292 0.907 -0.019) 1.579 2.306 ( 1.704 -3.013 0.514) 3.499 2.306 ( 1.704 3.013 0.514) 3.499 2.456 ( 2.296 -2.452 0.888) 3.474 2.456 ( 2.296 2.452 0.888) 3.474 3.419 ( -1.413 -1.713 0.054) 2.221 3.419 ( -1.413 1.713 0.054) 2.221 3.452 ( -0.907 -0.798 -0.181) 1.222 3.452 ( -0.907 0.798 -0.181) 1.222 4.009 ( 0.007 -1.230 1.198) 1.717 4.009 ( 0.007 1.230 1.198) 1.717 4.087 ( 1.495 -1.578 -1.605) 2.702 4.087 ( 1.495 1.578 -1.605) 2.702 4.354 ( 0.250 -1.298 0.238) 1.343 4.354 ( 0.250 1.298 0.238) 1.343 4.494 ( 0.692 -1.041 0.572) 1.375 4.494 ( 0.692 1.041 0.572) 1.375 4.801 ( -1.157 -1.966 -0.206) 2.291 4.801 ( -1.157 1.966 -0.206) 2.291 4.839 ( -0.413 -1.851 0.093) 1.898 4.839 ( -0.413 1.851 0.093) 1.898 4.934 ( -0.130 -1.367 -0.214) 1.390 4.934 ( -0.130 1.367 -0.214) 1.390 4.952 ( 0.608 -1.075 0.156) 1.245 4.952 ( 0.608 1.075 0.156) 1.245 5.331 ( 0.195 -0.162 0.306) 0.397 5.331 ( 0.195 0.162 0.306) 0.397 5.346 ( 0.340 -0.222 -0.368) 0.548 5.346 ( 0.340 0.222 -0.368) 0.548 ======================= Grid point 117 (60/84) ======================= q-point: (-0.17 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 2.947 -3.747 1.072) 4.887 0.960 ( 2.947 3.747 1.072) 4.887 0.992 ( 1.371 -1.010 -0.646) 1.821 0.992 ( 1.371 1.010 -0.646) 1.821 1.216 ( 0.839 -4.963 0.604) 5.069 1.216 ( 0.839 4.963 0.604) 5.069 1.327 ( 6.511 -1.204 0.870) 6.678 1.327 ( 6.511 1.204 0.870) 6.678 1.439 ( 0.144 -2.471 0.591) 2.545 1.439 ( 0.144 2.471 0.591) 2.545 1.562 ( 0.393 -0.212 -0.736) 0.860 1.562 ( 0.393 0.212 -0.736) 0.860 1.643 ( 1.381 -1.323 -0.378) 1.949 1.643 ( 1.381 1.323 -0.378) 1.949 1.769 ( -0.447 -1.289 -0.337) 1.406 1.769 ( -0.447 1.289 -0.337) 1.406 2.046 ( 2.610 -3.608 -0.521) 4.484 2.046 ( 2.610 3.608 -0.521) 4.484 2.212 ( 1.547 -0.904 0.341) 1.824 2.212 ( 1.547 0.904 0.341) 1.824 2.343 ( 1.331 -2.990 0.800) 3.370 2.343 ( 1.331 2.990 0.800) 3.370 2.500 ( 1.878 -2.000 -0.952) 2.904 2.500 ( 1.878 2.000 -0.952) 2.904 3.390 ( -1.434 -2.381 0.259) 2.792 3.390 ( -1.434 2.381 0.259) 2.792 3.428 ( -1.017 -0.305 -0.389) 1.131 3.428 ( -1.017 0.305 -0.389) 1.131 4.028 ( 0.177 -1.265 1.915) 2.302 4.028 ( 0.177 1.265 1.915) 2.302 4.105 ( 1.712 -1.484 -1.517) 2.726 4.105 ( 1.712 1.484 -1.517) 2.726 4.364 ( 0.216 -1.767 0.700) 1.913 4.364 ( 0.216 1.767 0.700) 1.913 4.504 ( 0.351 -1.593 -0.688) 1.771 4.504 ( 0.351 1.593 -0.688) 1.771 4.777 ( -0.847 -2.826 -0.043) 2.950 4.777 ( -0.847 2.826 -0.043) 2.950 4.829 ( -0.623 -2.389 -0.122) 2.472 4.829 ( -0.623 2.389 -0.122) 2.472 4.933 ( 0.060 -1.137 0.145) 1.148 4.933 ( 0.060 1.137 0.145) 1.148 4.963 ( 0.364 -0.801 -0.104) 0.886 4.963 ( 0.364 0.801 -0.104) 0.886 5.337 ( 0.130 -0.339 0.189) 0.409 5.337 ( 0.130 0.339 0.189) 0.409 5.350 ( 0.386 -0.328 -0.222) 0.553 5.350 ( 0.386 0.328 -0.222) 0.553 ======================= Grid point 143 (61/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -1.306 0.000 -0.091) 1.309 0.549 ( 1.306 0.000 0.091) 1.309 0.612 ( -2.115 0.000 -0.695) 2.227 0.612 ( 2.115 0.000 0.695) 2.227 0.870 ( -1.199 0.000 -13.964) 14.016 0.870 ( 1.199 0.000 13.964) 14.016 1.405 ( -1.258 0.000 -0.591) 1.389 1.405 ( 1.258 0.000 0.591) 1.389 1.451 ( -7.375 0.000 -0.115) 7.376 1.451 ( 7.375 0.000 0.115) 7.376 1.542 ( -3.538 0.000 -0.294) 3.551 1.542 ( 3.538 0.000 0.294) 3.551 1.605 ( 3.630 0.000 -1.522) 3.937 1.605 ( -3.630 0.000 1.522) 3.937 1.751 ( 3.730 0.000 -2.105) 4.283 1.751 ( -3.730 0.000 2.105) 4.283 1.996 ( 1.413 0.000 -1.956) 2.413 1.996 ( -1.413 0.000 1.956) 2.413 2.332 ( -2.334 0.000 -1.687) 2.880 2.332 ( 2.334 0.000 1.687) 2.880 2.379 ( -2.926 0.000 0.217) 2.934 2.379 ( 2.926 0.000 -0.217) 2.934 2.530 ( -1.178 0.000 -2.466) 2.733 2.530 ( 1.178 0.000 2.466) 2.733 3.189 ( -2.407 0.000 -1.794) 3.002 3.189 ( 2.407 0.000 1.794) 3.002 3.555 ( 1.041 0.000 -1.494) 1.821 3.555 ( -1.041 0.000 1.494) 1.821 3.989 ( 0.291 0.000 -2.093) 2.113 3.989 ( -0.291 0.000 2.093) 2.113 4.136 ( 0.272 0.000 -0.864) 0.905 4.136 ( -0.272 0.000 0.864) 0.905 4.412 ( 0.145 0.000 -2.192) 2.197 4.412 ( -0.145 0.000 2.192) 2.197 4.566 ( -1.929 0.000 -1.991) 2.772 4.566 ( 1.929 0.000 1.991) 2.772 4.659 ( 0.725 0.000 -0.988) 1.225 4.659 ( -0.725 0.000 0.988) 1.225 5.009 ( -0.463 0.000 -1.089) 1.183 5.009 ( 0.463 0.000 1.089) 1.183 5.047 ( -0.133 0.000 -0.341) 0.366 5.047 ( 0.133 0.000 0.341) 0.366 5.142 ( 0.429 0.000 -1.107) 1.187 5.142 ( -0.429 0.000 1.107) 1.187 5.226 ( 0.160 0.000 -0.475) 0.501 5.226 ( -0.160 0.000 0.475) 0.501 5.235 ( -0.339 0.000 -0.367) 0.499 5.235 ( 0.339 0.000 0.367) 0.499 ======================= Grid point 145 (62/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 7.190 0.000 -10.460) 12.693 0.590 ( 9.821 0.000 -7.671) 12.462 0.762 ( 7.499 0.000 4.898) 8.957 0.770 ( 8.325 0.000 6.495) 10.559 0.868 ( 15.910 0.000 -9.999) 18.791 1.070 ( 9.702 0.000 6.088) 11.454 1.274 ( -9.298 0.000 -0.099) 9.298 1.374 ( -2.379 0.000 -2.363) 3.352 1.429 ( -5.011 0.000 -1.871) 5.349 1.485 ( 4.970 0.000 0.798) 5.034 1.569 ( 1.444 0.000 3.348) 3.646 1.588 ( -1.710 0.000 0.097) 1.713 1.627 ( 4.887 0.000 1.791) 5.204 1.662 ( 3.394 0.000 0.728) 3.471 1.724 ( 1.478 0.000 0.948) 1.756 1.784 ( 2.988 0.000 -3.724) 4.774 2.058 ( 2.707 0.000 4.359) 5.131 2.058 ( 4.076 0.000 -0.155) 4.079 2.243 ( -4.525 0.000 -1.154) 4.670 2.318 ( -5.842 0.000 -0.100) 5.843 2.351 ( 1.439 0.000 -0.956) 1.727 2.446 ( 4.049 0.000 -0.536) 4.085 2.516 ( 1.105 0.000 0.355) 1.161 2.576 ( 0.773 0.000 2.397) 2.518 3.149 ( -0.191 0.000 -0.922) 0.942 3.263 ( 3.176 0.000 1.737) 3.620 3.493 ( -4.476 0.000 -0.671) 4.526 3.500 ( -3.945 0.000 -2.886) 4.888 3.969 ( -0.011 0.000 -2.197) 2.197 3.988 ( -1.079 0.000 0.469) 1.177 4.134 ( 0.208 0.000 -0.500) 0.541 4.140 ( -0.223 0.000 0.880) 0.908 4.379 ( -1.148 0.000 -1.832) 2.162 4.394 ( -3.245 0.000 1.454) 3.556 4.536 ( 0.429 0.000 -0.908) 1.005 4.586 ( -2.076 0.000 1.407) 2.508 4.690 ( 2.778 0.000 -0.622) 2.847 4.697 ( 3.072 0.000 0.810) 3.177 4.992 ( -0.122 0.000 -0.803) 0.813 5.024 ( -0.068 0.000 0.899) 0.901 5.034 ( -0.499 0.000 -0.580) 0.766 5.045 ( -0.319 0.000 0.152) 0.353 5.136 ( -0.019 0.000 -0.952) 0.952 5.140 ( -0.485 0.000 0.594) 0.767 5.206 ( -1.070 0.000 -0.356) 1.128 5.213 ( -1.180 0.000 0.393) 1.244 5.242 ( 0.662 0.000 -0.254) 0.709 5.253 ( 0.636 0.000 0.264) 0.688 ======================= Grid point 146 (63/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 10.211 0.000 -4.896) 11.325 0.774 ( 12.650 0.000 -2.641) 12.922 0.918 ( 1.580 0.000 3.037) 3.424 0.949 ( 6.946 0.000 1.709) 7.154 1.104 ( -8.985 0.000 4.919) 10.244 1.158 ( 10.804 0.000 -1.795) 10.952 1.279 ( 0.996 0.000 -2.042) 2.272 1.323 ( -2.065 0.000 -3.780) 4.308 1.334 ( 10.383 0.000 -1.806) 10.539 1.489 ( -1.310 0.000 -1.953) 2.351 1.620 ( 4.776 0.000 0.317) 4.787 1.646 ( 2.447 0.000 2.337) 3.384 1.735 ( 3.797 0.000 2.578) 4.590 1.741 ( 2.725 0.000 1.750) 3.238 1.793 ( 3.593 0.000 1.028) 3.737 1.804 ( 2.237 0.000 -3.322) 4.005 2.064 ( -4.094 0.000 -1.667) 4.421 2.099 ( -0.278 0.000 -2.728) 2.742 2.139 ( -9.680 0.000 1.180) 9.752 2.187 ( -2.684 0.000 3.629) 4.514 2.421 ( 4.542 0.000 1.512) 4.787 2.508 ( 2.316 0.000 -0.664) 2.409 2.552 ( 1.464 0.000 0.918) 1.728 2.596 ( -0.327 0.000 0.760) 0.827 3.168 ( 2.384 0.000 0.410) 2.419 3.322 ( -0.017 0.000 0.698) 0.698 3.390 ( -2.427 0.000 -3.025) 3.878 3.423 ( -2.390 0.000 0.605) 2.465 3.953 ( 0.239 0.000 -1.546) 1.564 3.966 ( -0.956 0.000 -0.390) 1.033 4.136 ( 0.279 0.000 -0.117) 0.303 4.142 ( -0.241 0.000 0.581) 0.629 4.341 ( -0.799 0.000 -1.852) 2.017 4.344 ( -2.617 0.000 1.205) 2.881 4.542 ( 0.625 0.000 -0.819) 1.030 4.551 ( -1.473 0.000 0.422) 1.532 4.736 ( 2.086 0.000 -0.253) 2.101 4.750 ( 1.447 0.000 0.365) 1.492 4.996 ( 1.130 0.000 -0.533) 1.250 5.020 ( -0.535 0.000 0.145) 0.554 5.027 ( 0.133 0.000 -0.071) 0.151 5.046 ( -0.084 0.000 0.366) 0.376 5.126 ( -0.052 0.000 -0.604) 0.606 5.136 ( -0.572 0.000 0.552) 0.795 5.186 ( -0.584 0.000 -0.272) 0.644 5.192 ( -1.075 0.000 0.157) 1.087 5.252 ( 0.501 0.000 0.002) 0.501 5.262 ( 0.125 0.000 0.103) 0.162 ======================= Grid point 147 (64/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -9.174 0.000 0.902) 9.218 0.842 ( 9.174 0.000 -0.902) 9.218 0.972 ( -6.183 0.000 -1.290) 6.316 0.972 ( 6.183 0.000 1.290) 6.316 1.093 ( -2.746 0.000 -3.299) 4.292 1.093 ( 2.746 0.000 3.299) 4.292 1.318 ( -4.176 0.000 0.186) 4.180 1.318 ( 4.176 0.000 -0.186) 4.180 1.486 ( -4.799 0.000 -3.354) 5.855 1.486 ( 4.799 0.000 3.354) 5.855 1.681 ( 1.209 0.000 -1.626) 2.026 1.681 ( -1.209 0.000 1.626) 2.026 1.787 ( -0.610 0.000 -0.615) 0.866 1.787 ( 0.610 0.000 0.615) 0.866 1.834 ( -2.740 0.000 0.461) 2.779 1.834 ( 2.740 0.000 -0.461) 2.779 1.967 ( 0.183 0.000 -2.484) 2.490 1.967 ( -0.183 0.000 2.484) 2.490 2.147 ( -3.212 0.000 1.048) 3.378 2.147 ( 3.212 0.000 -1.048) 3.378 2.505 ( -1.708 0.000 -1.676) 2.394 2.505 ( 1.708 0.000 1.676) 2.394 2.583 ( -1.016 0.000 -0.423) 1.101 2.583 ( 1.016 0.000 0.423) 1.101 3.244 ( -4.326 0.000 -1.412) 4.551 3.244 ( 4.326 0.000 1.412) 4.551 3.394 ( 2.071 0.000 -1.444) 2.525 3.394 ( -2.071 0.000 1.444) 2.525 3.951 ( 0.558 0.000 -0.501) 0.750 3.951 ( -0.558 0.000 0.501) 0.750 4.141 ( 0.304 0.000 -0.204) 0.366 4.141 ( -0.304 0.000 0.204) 0.366 4.323 ( 0.867 0.000 -1.640) 1.856 4.323 ( -0.867 0.000 1.640) 1.856 4.542 ( 0.413 0.000 -0.929) 1.017 4.542 ( -0.413 0.000 0.929) 1.017 4.760 ( -0.526 0.000 0.149) 0.547 4.760 ( 0.526 0.000 -0.149) 0.547 5.011 ( 0.636 0.000 -0.267) 0.690 5.011 ( -0.636 0.000 0.267) 0.690 5.038 ( -0.834 0.000 -0.047) 0.835 5.038 ( 0.834 0.000 0.047) 0.835 5.128 ( 0.652 0.000 -0.457) 0.796 5.128 ( -0.652 0.000 0.457) 0.796 5.180 ( 0.256 0.000 -0.173) 0.309 5.180 ( -0.256 0.000 0.173) 0.309 5.260 ( -0.261 0.000 -0.050) 0.265 5.260 ( 0.261 0.000 0.050) 0.265 ======================= Grid point 151 (65/84) ======================= q-point: ( 0.00 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 1.281 -1.085 -9.385) 9.534 0.538 ( -1.281 -1.085 9.385) 9.534 0.698 ( 0.065 9.338 -6.125) 11.168 0.698 ( -0.065 9.338 6.125) 11.168 0.924 ( -1.782 3.918 -10.832) 11.656 0.924 ( 1.782 3.918 10.832) 11.656 1.418 ( -2.493 -0.023 -0.778) 2.612 1.418 ( 2.493 -0.023 0.778) 2.612 1.469 ( 0.257 2.287 -2.811) 3.633 1.469 ( -0.257 2.287 2.811) 3.633 1.534 ( -2.186 -0.781 -0.809) 2.458 1.534 ( 2.186 -0.781 0.809) 2.458 1.597 ( 0.889 -0.411 -1.055) 1.440 1.597 ( -0.889 -0.411 1.055) 1.440 1.751 ( 2.378 -0.144 -1.772) 2.969 1.751 ( -2.378 -0.144 1.772) 2.969 2.011 ( 1.333 1.192 -1.759) 2.508 2.011 ( -1.333 1.192 1.759) 2.508 2.315 ( -2.122 -1.295 -2.126) 3.271 2.315 ( 2.122 -1.295 2.126) 3.271 2.391 ( -1.532 0.892 -0.167) 1.781 2.391 ( 1.532 0.892 0.167) 1.781 2.524 ( -1.208 -0.666 -2.370) 2.742 2.524 ( 1.208 -0.666 2.370) 2.742 3.210 ( -1.944 1.946 -2.326) 3.602 3.210 ( 1.944 1.946 2.326) 3.602 3.542 ( 0.898 -1.157 -1.027) 1.789 3.542 ( -0.898 -1.157 1.027) 1.789 3.988 ( 0.082 0.030 -1.718) 1.720 3.988 ( -0.082 0.030 1.718) 1.720 4.129 ( 0.447 -0.661 -1.029) 1.302 4.129 ( -0.447 -0.661 1.029) 1.302 4.413 ( 0.476 -0.073 -2.422) 2.469 4.413 ( -0.476 -0.073 2.422) 2.469 4.550 ( -1.467 -1.346 -1.206) 2.328 4.550 ( 1.467 -1.346 1.206) 2.328 4.659 ( 0.473 0.127 -1.022) 1.133 4.659 ( -0.473 0.127 1.022) 1.133 4.994 ( -0.441 -1.264 -0.703) 1.512 4.994 ( 0.441 -1.264 0.703) 1.512 5.039 ( -0.290 -0.893 -0.355) 1.004 5.039 ( 0.290 -0.893 0.355) 1.004 5.115 ( -0.355 -2.150 -0.824) 2.330 5.115 ( 0.355 -2.150 0.824) 2.330 5.238 ( 0.250 1.165 -0.443) 1.271 5.238 ( -0.250 1.165 0.443) 1.271 5.259 ( -0.311 1.806 -0.148) 1.838 5.259 ( 0.311 1.806 0.148) 1.838 ======================= Grid point 153 (66/84) ======================= q-point: ( 0.17 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 8.145 -2.524 -7.862) 11.598 0.618 ( 5.496 2.254 -5.013) 7.773 0.732 ( 6.105 0.153 1.791) 6.364 0.829 ( 4.418 4.882 6.901) 9.538 0.967 ( 14.960 7.123 -6.944) 17.965 1.119 ( 9.671 3.260 2.684) 10.553 1.286 ( -8.852 1.142 0.821) 8.963 1.380 ( -1.881 0.793 -2.376) 3.132 1.424 ( -5.369 -0.200 -2.345) 5.862 1.508 ( 1.884 0.459 2.357) 3.052 1.555 ( 1.920 -0.622 2.317) 3.072 1.581 ( 2.039 -0.647 0.910) 2.325 1.615 ( 1.644 -0.463 0.418) 1.758 1.680 ( 4.853 1.094 1.981) 5.354 1.719 ( 0.656 -0.030 0.859) 1.081 1.791 ( 3.189 0.324 -3.095) 4.456 2.036 ( 0.800 -1.058 0.902) 1.603 2.071 ( 4.160 0.026 1.096) 4.302 2.249 ( -3.133 0.617 -0.849) 3.304 2.312 ( -5.536 -0.681 -0.475) 5.598 2.341 ( -0.182 -0.624 -0.300) 0.716 2.445 ( 3.386 -0.024 -0.590) 3.437 2.502 ( 0.755 -1.210 0.346) 1.468 2.567 ( 0.699 -0.908 1.905) 2.223 3.171 ( -0.060 2.100 -1.181) 2.410 3.280 ( 2.608 1.482 2.148) 3.689 3.489 ( -3.782 -0.448 -0.682) 3.869 3.499 ( -3.255 -0.117 -2.350) 4.016 3.967 ( -0.329 -0.028 -1.537) 1.572 3.991 ( -0.710 0.272 0.231) 0.794 4.126 ( -0.097 -0.722 0.193) 0.753 4.134 ( 0.054 -0.488 0.507) 0.706 4.381 ( -1.462 0.061 -1.338) 1.983 4.397 ( -2.570 0.309 1.095) 2.811 4.527 ( 0.328 -0.777 -0.765) 1.139 4.563 ( -1.288 -1.924 0.575) 2.386 4.686 ( 2.739 -0.167 -0.405) 2.773 4.701 ( 3.102 0.334 0.538) 3.166 4.980 ( -0.213 -1.017 -0.425) 1.123 5.005 ( 0.129 -1.504 0.435) 1.571 5.024 ( -0.678 -1.208 -0.243) 1.406 5.039 ( -0.385 -0.588 -0.030) 0.703 5.101 ( -0.293 -2.236 -0.510) 2.312 5.123 ( -0.308 -1.990 0.354) 2.045 5.228 ( -0.779 1.806 -0.127) 1.971 5.231 ( -0.711 1.436 0.025) 1.602 5.256 ( 0.190 1.266 -0.020) 1.281 5.269 ( 0.417 1.417 0.103) 1.480 ======================= Grid point 154 (67/84) ======================= q-point: ( 0.33 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( 10.631 -0.927 -3.185) 11.137 0.713 ( 11.776 -0.898 -4.513) 12.642 0.923 ( 6.477 -1.530 3.381) 7.465 0.942 ( 2.677 1.399 1.798) 3.516 1.132 ( -7.764 2.473 4.521) 9.319 1.168 ( -3.105 -2.590 -0.265) 4.052 1.242 ( 9.516 1.034 -1.732) 9.728 1.294 ( -3.855 -1.151 -3.588) 5.391 1.434 ( 6.825 5.248 -1.924) 8.822 1.498 ( 1.756 0.827 -1.620) 2.528 1.626 ( 3.856 0.046 -0.192) 3.861 1.634 ( 2.105 -1.136 2.561) 3.505 1.692 ( 3.912 -1.962 1.289) 4.562 1.761 ( 1.934 -0.524 0.309) 2.027 1.795 ( 4.292 1.675 2.673) 5.327 1.824 ( 2.872 0.768 -2.426) 3.838 2.023 ( -1.621 -2.709 -1.694) 3.583 2.120 ( -4.900 0.338 -1.801) 5.231 2.143 ( -5.159 -0.981 0.914) 5.331 2.172 ( -5.307 0.817 1.918) 5.702 2.391 ( 4.227 -2.727 1.268) 5.188 2.494 ( 1.570 -1.469 -0.969) 2.359 2.537 ( 1.578 -1.326 1.006) 2.293 2.582 ( -0.375 -1.298 0.658) 1.503 3.188 ( 2.332 1.968 0.143) 3.055 3.328 ( -0.508 0.647 0.829) 1.167 3.403 ( -2.123 1.119 -2.272) 3.305 3.431 ( -2.109 0.707 0.296) 2.244 3.952 ( -0.028 0.040 -0.724) 0.726 3.971 ( -0.826 0.428 -0.676) 1.150 4.130 ( 0.186 -0.586 0.351) 0.708 4.139 ( -0.121 -0.347 0.439) 0.573 4.343 ( -1.410 0.352 -0.144) 1.461 4.356 ( -1.709 0.953 -0.382) 1.994 4.531 ( 0.315 -1.074 -0.512) 1.231 4.538 ( -0.789 -1.098 -0.012) 1.352 4.736 ( 2.294 0.002 -0.128) 2.298 4.755 ( 1.617 0.427 0.200) 1.684 4.983 ( 0.757 -1.180 -0.170) 1.412 5.004 ( -0.297 -1.460 -0.125) 1.495 5.016 ( -0.086 -1.257 0.118) 1.265 5.034 ( -0.195 -0.999 0.215) 1.041 5.094 ( -0.131 -2.168 -0.140) 2.177 5.112 ( -0.768 -2.119 -0.044) 2.254 5.212 ( -0.565 1.869 -0.205) 1.963 5.216 ( -0.770 1.900 0.038) 2.051 5.263 ( 0.341 0.965 0.196) 1.042 5.274 ( 0.060 1.092 -0.020) 1.094 ======================= Grid point 155 (68/84) ======================= q-point: (-0.50 0.10 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( -6.931 1.230 -0.300) 7.045 0.858 ( 6.931 1.230 0.300) 7.045 0.931 ( -8.759 -3.165 -0.322) 9.319 0.931 ( 8.759 -3.165 0.322) 9.319 1.112 ( 0.201 1.453 -2.728) 3.098 1.112 ( -0.201 1.453 2.728) 3.098 1.258 ( -4.230 -4.035 1.382) 6.007 1.258 ( 4.230 -4.035 -1.382) 6.007 1.538 ( -2.475 2.943 -1.745) 4.223 1.538 ( 2.475 2.943 1.745) 4.223 1.670 ( 1.177 -1.431 -2.317) 2.967 1.670 ( -1.177 -1.431 2.317) 2.967 1.774 ( -1.267 -0.375 -1.357) 1.894 1.774 ( 1.267 -0.375 1.357) 1.894 1.862 ( 3.457 2.117 -2.300) 4.661 1.862 ( -3.457 2.117 2.300) 4.661 1.964 ( 0.152 -0.550 -2.094) 2.170 1.964 ( -0.152 -0.550 2.094) 2.170 2.128 ( 1.295 -1.411 -1.856) 2.667 2.128 ( -1.295 -1.411 1.856) 2.667 2.476 ( -1.964 -2.769 -1.920) 3.900 2.476 ( 1.964 -2.769 1.920) 3.900 2.569 ( -0.924 -1.217 -0.399) 1.580 2.569 ( 0.924 -1.217 0.399) 1.580 3.259 ( -3.764 1.420 -1.247) 4.212 3.259 ( 3.764 1.420 1.247) 4.212 3.404 ( 1.205 0.862 -1.401) 2.039 3.404 ( -1.205 0.862 1.401) 2.039 3.954 ( 0.193 0.260 -0.911) 0.967 3.954 ( -0.193 0.260 0.911) 0.967 4.137 ( 0.274 -0.388 -0.691) 0.839 4.137 ( -0.274 -0.388 0.691) 0.839 4.332 ( 0.948 0.859 -2.174) 2.523 4.332 ( -0.948 0.859 2.174) 2.523 4.531 ( 0.261 -1.009 -0.795) 1.311 4.531 ( -0.261 -1.009 0.795) 1.311 4.764 ( 0.010 0.390 -0.500) 0.634 4.764 ( -0.010 0.390 0.500) 0.634 4.995 ( 0.099 -1.487 -0.533) 1.582 4.995 ( -0.099 -1.487 0.533) 1.582 5.026 ( -0.746 -1.162 -0.093) 1.384 5.026 ( 0.746 -1.162 0.093) 1.384 5.097 ( -0.236 -2.234 -0.302) 2.266 5.097 ( 0.236 -2.234 0.302) 2.266 5.207 ( 0.104 1.928 -0.121) 1.935 5.207 ( -0.104 1.928 0.121) 1.935 5.271 ( -0.219 0.957 -0.209) 1.004 5.271 ( 0.219 0.957 0.209) 1.004 ======================= Grid point 159 (69/84) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( 0.971 5.567 -6.799) 8.841 0.579 ( -0.971 5.567 6.799) 8.841 0.931 ( 1.606 11.947 -4.486) 12.862 0.931 ( -1.606 11.947 4.486) 12.862 0.993 ( -3.876 2.635 -5.578) 7.285 0.993 ( 3.876 2.635 5.578) 7.285 1.402 ( -1.846 -1.187 -0.265) 2.210 1.402 ( 1.846 -1.187 0.265) 2.210 1.476 ( 0.475 -1.909 -2.884) 3.491 1.476 ( -0.475 -1.909 2.884) 3.491 1.557 ( 0.708 2.443 -2.561) 3.610 1.557 ( -0.708 2.443 2.561) 3.610 1.601 ( 0.552 1.155 -0.990) 1.618 1.601 ( -0.552 1.155 0.990) 1.618 1.744 ( 0.804 -0.484 -0.914) 1.310 1.744 ( -0.804 -0.484 0.914) 1.310 2.033 ( 1.325 0.845 -1.714) 2.325 2.033 ( -1.325 0.845 1.714) 2.325 2.289 ( -1.007 -1.211 -2.442) 2.906 2.289 ( 1.007 -1.211 2.442) 2.906 2.406 ( 3.101 0.481 -1.971) 3.706 2.406 ( -3.101 0.481 1.971) 3.706 2.505 ( -1.080 -1.104 -1.889) 2.440 2.505 ( 1.080 -1.104 1.889) 2.440 3.261 ( -1.159 2.825 -2.776) 4.127 3.261 ( 1.159 2.825 2.776) 4.127 3.512 ( -0.066 -1.772 -0.253) 1.791 3.512 ( 0.066 -1.772 0.253) 1.791 3.997 ( -0.106 0.923 -1.661) 1.903 3.997 ( 0.106 0.923 1.661) 1.903 4.113 ( 0.676 -0.791 -1.554) 1.870 4.113 ( -0.676 -0.791 1.554) 1.870 4.402 ( 0.840 -0.993 -2.404) 2.733 4.402 ( -0.840 -0.993 2.404) 2.733 4.525 ( -0.120 -0.938 -0.511) 1.075 4.525 ( 0.120 -0.938 0.511) 1.075 4.669 ( -0.075 0.923 -1.080) 1.422 4.669 ( 0.075 0.923 1.080) 1.422 4.964 ( 0.024 -1.570 -0.463) 1.637 4.964 ( -0.024 -1.570 0.463) 1.637 5.009 ( -0.886 -1.976 -0.444) 2.211 5.009 ( 0.886 -1.976 0.444) 2.211 5.066 ( -0.439 -2.564 -0.522) 2.653 5.066 ( 0.439 -2.564 0.522) 2.653 5.268 ( 0.096 1.631 -0.273) 1.657 5.268 ( -0.096 1.631 0.273) 1.657 5.298 ( -0.394 1.896 0.009) 1.936 5.298 ( 0.394 1.896 -0.009) 1.936 ======================= Grid point 161 (70/84) ======================= q-point: ( 0.17 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 3.418 6.286 -3.779) 8.092 0.648 ( 2.976 2.440 4.697) 6.072 0.813 ( -0.160 5.869 -5.524) 8.061 0.942 ( -0.056 5.300 5.253) 7.463 1.102 ( 10.796 5.444 -2.111) 12.274 1.157 ( 3.646 0.382 -1.110) 3.831 1.325 ( -5.333 2.559 0.985) 5.997 1.410 ( 1.552 1.629 -2.012) 3.018 1.411 ( -5.324 -1.020 -0.788) 5.478 1.476 ( 1.125 -2.656 1.064) 3.074 1.557 ( 2.031 0.857 0.209) 2.214 1.562 ( 1.369 -0.915 0.304) 1.674 1.629 ( 0.455 1.377 0.835) 1.674 1.699 ( 4.565 0.653 2.497) 5.244 1.725 ( 0.944 0.305 0.937) 1.364 1.787 ( 2.843 -0.757 -1.810) 3.454 2.014 ( -1.490 -0.976 -0.433) 1.833 2.061 ( 2.160 -0.656 -0.473) 2.307 2.259 ( 0.135 -0.022 -0.919) 0.930 2.283 ( -4.067 -2.020 -0.551) 4.574 2.342 ( -4.486 0.901 1.015) 4.687 2.442 ( 2.075 -0.566 -1.600) 2.681 2.472 ( -0.182 -1.427 1.131) 1.830 2.541 ( 0.488 -1.525 1.134) 1.962 3.228 ( 0.197 3.271 -1.478) 3.595 3.317 ( 1.585 2.032 2.447) 3.554 3.475 ( -2.322 -0.857 -0.548) 2.535 3.492 ( -1.722 -0.574 -1.361) 2.269 3.974 ( -0.560 0.756 -1.233) 1.551 4.002 ( -0.885 0.889 0.780) 1.477 4.107 ( -0.213 -1.009 0.342) 1.086 4.123 ( 0.235 -0.470 0.661) 0.844 4.378 ( -1.377 -0.351 -0.364) 1.467 4.397 ( -1.229 -0.583 0.585) 1.481 4.513 ( -0.150 -0.375 -0.382) 0.556 4.524 ( -0.436 -1.629 -0.578) 1.783 4.687 ( 2.511 0.327 -0.658) 2.616 4.713 ( 2.954 0.920 0.654) 3.163 4.956 ( -0.398 -1.228 0.071) 1.293 4.969 ( 0.050 -1.971 0.132) 1.976 4.985 ( -0.964 -2.422 -0.253) 2.619 5.019 ( -0.263 -1.428 -0.040) 1.452 5.053 ( -0.220 -2.420 -0.201) 2.438 5.073 ( -0.156 -2.639 0.073) 2.645 5.263 ( -0.402 1.770 -0.238) 1.830 5.268 ( -0.293 1.777 0.285) 1.823 5.289 ( -0.447 1.757 0.060) 1.814 5.302 ( 0.074 1.654 -0.089) 1.658 ======================= Grid point 162 (71/84) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 8.949 0.802 -2.969) 9.463 0.780 ( 7.665 3.837 -1.139) 8.647 0.881 ( 7.194 -1.346 1.720) 7.518 0.988 ( -0.147 2.374 1.132) 2.634 1.086 ( -6.971 -4.007 -0.319) 8.047 1.191 ( -4.896 2.334 3.749) 6.593 1.241 ( -2.592 -1.782 -1.838) 3.643 1.301 ( -2.881 1.919 -0.310) 3.476 1.496 ( 3.616 0.245 -0.933) 3.743 1.526 ( 6.113 1.135 -1.693) 6.443 1.596 ( 2.035 -2.145 -0.605) 3.018 1.602 ( 1.246 -1.974 1.275) 2.660 1.686 ( 5.000 1.154 0.318) 5.142 1.750 ( 1.811 -0.551 0.440) 1.943 1.817 ( 4.453 0.031 2.146) 4.943 1.825 ( 3.007 -0.971 -1.803) 3.638 1.971 ( -2.114 -1.907 -1.093) 3.050 2.083 ( 0.044 -2.181 0.244) 2.195 2.135 ( -8.945 -0.069 -1.125) 9.016 2.220 ( -5.696 2.838 0.404) 6.376 2.320 ( 3.007 -3.896 0.820) 4.989 2.446 ( -0.223 -3.125 -1.925) 3.677 2.507 ( 1.619 -1.568 1.118) 2.516 2.549 ( -0.555 -1.675 1.004) 2.030 3.243 ( 2.121 3.199 -0.245) 3.846 3.349 ( -0.816 1.370 0.921) 1.842 3.427 ( -1.507 1.071 -0.495) 1.914 3.447 ( -1.301 0.761 -0.656) 1.644 3.958 ( -0.154 0.624 -0.381) 0.747 3.983 ( -1.170 0.742 -0.149) 1.394 4.112 ( 0.274 -1.112 0.516) 1.256 4.130 ( -0.264 -0.467 0.607) 0.810 4.355 ( -0.855 0.738 0.462) 1.221 4.374 ( -1.062 0.509 -0.336) 1.224 4.504 ( -0.395 -1.220 -0.034) 1.283 4.513 ( 0.091 -1.225 -0.888) 1.516 4.737 ( 2.627 0.110 -0.143) 2.633 4.767 ( 1.706 0.742 0.102) 1.863 4.953 ( -0.039 -1.570 0.192) 1.583 4.966 ( -0.297 -2.104 -0.236) 2.138 4.976 ( 0.033 -2.495 0.341) 2.519 5.008 ( -0.581 -1.582 -0.011) 1.685 5.049 ( -0.141 -2.253 -0.148) 2.262 5.063 ( -0.567 -2.402 -0.293) 2.485 5.251 ( -0.418 1.976 -0.237) 2.034 5.259 ( -0.724 2.070 0.108) 2.195 5.288 ( 0.103 1.345 0.338) 1.391 5.300 ( -0.090 1.361 -0.193) 1.377 ======================= Grid point 163 (72/84) ======================= q-point: (-0.50 0.20 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( -9.579 -2.559 0.280) 9.919 0.836 ( 9.579 -2.559 -0.280) 9.919 0.929 ( -2.932 2.691 -0.738) 4.048 0.929 ( 2.932 2.691 0.738) 4.048 1.097 ( -6.899 -3.884 -2.134) 8.200 1.097 ( 6.899 -3.884 2.134) 8.200 1.224 ( -2.793 1.830 -1.742) 3.766 1.224 ( 2.793 1.830 1.742) 3.766 1.563 ( -1.118 -0.791 -0.786) 1.579 1.563 ( 1.118 -0.791 0.786) 1.579 1.617 ( 1.015 -3.323 -1.039) 3.627 1.617 ( -1.015 -3.323 1.039) 3.627 1.771 ( -1.283 -0.711 -0.245) 1.487 1.771 ( 1.283 -0.711 0.245) 1.487 1.891 ( -2.269 -0.936 -0.758) 2.569 1.891 ( 2.269 -0.936 0.758) 2.569 1.948 ( -7.926 0.292 0.262) 7.935 1.948 ( 7.926 0.292 -0.262) 7.935 2.119 ( -2.344 1.057 -1.817) 3.149 2.119 ( 2.344 1.057 1.817) 3.149 2.398 ( -2.350 -4.603 -2.335) 5.671 2.398 ( 2.350 -4.603 2.335) 5.671 2.539 ( -0.063 -1.641 -0.328) 1.675 2.539 ( 0.063 -1.641 0.328) 1.675 3.299 ( -1.966 2.447 -1.353) 3.418 3.299 ( 1.966 2.447 1.353) 3.418 3.426 ( 0.476 1.178 -1.402) 1.892 3.426 ( -0.476 1.178 1.402) 1.892 3.962 ( 0.136 0.627 -0.986) 1.176 3.962 ( -0.136 0.627 0.986) 1.176 4.124 ( 0.406 -0.875 -1.149) 1.500 4.124 ( -0.406 -0.875 1.149) 1.500 4.355 ( 1.147 1.207 -2.786) 3.245 4.355 ( -1.147 1.207 2.786) 3.245 4.505 ( -0.049 -1.402 -0.691) 1.564 4.505 ( 0.049 -1.402 0.691) 1.564 4.774 ( -0.376 0.466 -0.554) 0.816 4.774 ( 0.376 0.466 0.554) 0.816 4.957 ( 0.155 -2.036 -0.724) 2.166 4.957 ( -0.155 -2.036 0.724) 2.166 4.992 ( -0.944 -2.184 -0.298) 2.398 4.992 ( 0.944 -2.184 0.298) 2.398 5.051 ( -0.287 -2.164 -0.143) 2.188 5.051 ( 0.287 -2.164 0.143) 2.188 5.248 ( -0.247 2.070 0.062) 2.086 5.248 ( 0.247 2.070 -0.062) 2.086 5.295 ( -0.213 1.258 -0.349) 1.323 5.295 ( 0.213 1.258 0.349) 1.323 ======================= Grid point 167 (73/84) ======================= q-point: ( 0.00 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.540 9.018 -2.998) 9.518 0.740 ( -0.540 9.018 2.998) 9.518 1.012 ( -0.807 0.248 -1.274) 1.528 1.012 ( 0.807 0.248 1.274) 1.528 1.170 ( -0.613 9.776 -2.487) 10.106 1.170 ( 0.613 9.776 2.487) 10.106 1.367 ( 0.017 -2.196 -2.115) 3.049 1.367 ( -0.017 -2.196 2.115) 3.049 1.449 ( 0.789 -0.091 -3.126) 3.226 1.449 ( -0.789 -0.091 3.126) 3.226 1.570 ( -0.796 -0.410 -3.020) 3.150 1.570 ( 0.796 -0.410 3.020) 3.150 1.649 ( -1.757 2.480 -2.456) 3.908 1.649 ( 1.757 2.480 2.456) 3.908 1.733 ( 1.468 -0.473 -1.047) 1.864 1.733 ( -1.468 -0.473 1.047) 1.864 2.048 ( 0.674 0.708 -2.120) 2.334 2.048 ( -0.674 0.708 2.120) 2.334 2.264 ( 0.450 -1.342 -1.571) 2.114 2.264 ( -0.450 -1.342 1.571) 2.114 2.409 ( 1.937 -0.140 -2.784) 3.395 2.409 ( -1.937 -0.140 2.784) 3.395 2.482 ( -1.813 -1.075 -0.359) 2.138 2.482 ( 1.813 -1.075 0.359) 2.138 3.318 ( -0.607 2.542 -2.486) 3.607 3.318 ( 0.607 2.542 2.486) 3.607 3.472 ( -0.601 -2.004 -0.174) 2.100 3.472 ( 0.601 -2.004 0.174) 2.100 4.025 ( -0.052 1.681 -1.844) 2.496 4.025 ( 0.052 1.681 1.844) 2.496 4.101 ( 0.734 -0.251 -2.178) 2.312 4.101 ( -0.734 -0.251 2.178) 2.312 4.380 ( 0.652 -0.894 -2.092) 2.367 4.380 ( -0.652 -0.894 2.092) 2.367 4.510 ( 0.090 -0.686 -1.162) 1.353 4.510 ( -0.090 -0.686 1.162) 1.353 4.697 ( -0.575 1.802 -1.053) 2.165 4.697 ( 0.575 1.802 1.053) 2.165 4.924 ( 0.106 -2.658 -0.381) 2.687 4.924 ( -0.106 -2.658 0.381) 2.687 4.967 ( -1.030 -1.714 -0.315) 2.024 4.967 ( 1.030 -1.714 0.315) 2.024 5.016 ( -0.520 -2.204 -0.143) 2.269 5.016 ( 0.520 -2.204 0.143) 2.269 5.301 ( -0.054 1.506 -0.021) 1.507 5.301 ( 0.054 1.506 0.021) 1.507 5.332 ( -0.224 1.305 -0.118) 1.329 5.332 ( 0.224 1.305 0.118) 1.329 ======================= Grid point 169 (74/84) ======================= q-point: ( 0.17 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 0.605 6.765 2.508) 7.240 0.763 ( -0.869 9.746 0.624) 9.804 0.920 ( -2.852 4.035 -3.652) 6.144 1.011 ( -0.649 0.856 1.628) 1.950 1.160 ( -4.636 1.261 1.224) 4.958 1.190 ( 1.463 2.689 0.210) 3.069 1.361 ( -0.406 -2.966 -1.393) 3.302 1.366 ( -3.722 1.241 -1.496) 4.199 1.423 ( -0.738 -1.620 0.239) 1.796 1.467 ( 4.496 2.599 -0.020) 5.193 1.556 ( 1.153 0.629 -0.638) 1.460 1.595 ( -0.111 1.597 -2.803) 3.227 1.638 ( 1.562 -0.320 2.094) 2.632 1.700 ( 0.699 -0.796 1.083) 1.515 1.735 ( 1.957 1.092 1.141) 2.515 1.756 ( 1.577 -2.280 -1.043) 2.962 2.004 ( -2.411 -0.054 -0.847) 2.556 2.058 ( -0.035 0.647 0.334) 0.730 2.235 ( -3.297 -2.370 -0.314) 4.072 2.250 ( -0.511 -0.857 -1.479) 1.784 2.370 ( -4.274 1.478 1.686) 4.826 2.414 ( 0.134 -1.835 -1.955) 2.685 2.449 ( -0.697 -1.188 0.849) 1.618 2.510 ( 0.146 -1.357 1.553) 2.067 3.296 ( 0.547 3.189 -1.459) 3.550 3.359 ( 0.996 1.928 2.195) 3.087 3.454 ( -0.794 -1.186 -0.311) 1.461 3.475 ( -0.171 -1.143 -0.713) 1.358 3.998 ( -0.673 1.553 -1.619) 2.342 4.025 ( -1.453 1.238 1.288) 2.303 4.090 ( -0.372 -0.612 0.007) 0.716 4.118 ( 0.191 -0.124 0.841) 0.872 4.369 ( 0.254 -0.586 -1.498) 1.628 4.381 ( -1.252 -0.469 2.027) 2.428 4.495 ( -0.374 -1.316 -1.235) 1.843 4.512 ( -0.486 0.020 0.521) 0.713 4.702 ( 1.847 1.146 -0.818) 2.322 4.739 ( 2.482 1.579 0.658) 3.014 4.918 ( -0.236 -2.962 -0.105) 2.973 4.925 ( -0.131 -2.384 0.155) 2.393 4.944 ( -1.017 -0.923 -0.012) 1.374 4.981 ( -0.100 -2.173 0.037) 2.175 5.004 ( -0.320 -2.238 -0.020) 2.261 5.024 ( 0.191 -2.000 -0.126) 2.013 5.299 ( -0.312 1.536 0.060) 1.568 5.301 ( -0.091 1.538 0.070) 1.542 5.322 ( -0.583 1.344 -0.036) 1.465 5.332 ( -0.177 1.203 -0.101) 1.220 ======================= Grid point 170 (75/84) ======================= q-point: ( 0.33 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.959 6.043 -1.506) 6.301 0.828 ( 5.353 1.909 4.666) 7.353 0.906 ( 2.366 2.994 -2.483) 4.552 1.013 ( -3.552 -2.199 1.646) 4.491 1.028 ( -5.130 0.503 -1.009) 5.252 1.163 ( -5.089 -2.640 -0.891) 5.802 1.275 ( -2.853 3.442 0.120) 4.472 1.329 ( -2.543 0.338 1.280) 2.867 1.446 ( 2.106 -4.968 0.425) 5.412 1.517 ( 1.221 -0.802 -1.349) 1.988 1.559 ( -0.559 -1.374 -2.001) 2.491 1.591 ( 0.661 0.135 -0.376) 0.772 1.676 ( 1.886 -2.751 0.003) 3.335 1.733 ( 1.331 -1.422 1.223) 2.300 1.778 ( 2.247 -2.594 -0.070) 3.433 1.818 ( 5.558 0.115 -0.718) 5.605 1.946 ( -2.689 -0.550 -0.962) 2.908 2.066 ( -1.012 -0.219 1.664) 1.960 2.135 ( -3.911 0.666 -1.545) 4.258 2.242 ( -0.336 -3.082 -0.156) 3.105 2.279 ( -4.658 2.380 1.114) 5.348 2.375 ( -1.946 -3.479 -2.768) 4.853 2.469 ( 1.376 -2.047 0.880) 2.619 2.518 ( -1.057 -1.410 1.874) 2.572 3.312 ( 1.918 3.387 -0.416) 3.915 3.382 ( -0.494 1.800 0.797) 2.029 3.443 ( -0.431 0.441 0.694) 0.928 3.459 ( -0.222 0.345 -1.170) 1.239 3.978 ( -0.033 1.258 -0.896) 1.545 4.002 ( -1.666 1.100 0.684) 2.110 4.088 ( 0.032 -1.108 0.511) 1.221 4.118 ( -0.634 -0.822 0.131) 1.046 4.366 ( 1.035 -0.327 -1.806) 2.107 4.376 ( -1.454 0.351 2.598) 2.998 4.479 ( -0.230 -1.244 -0.394) 1.325 4.501 ( -0.629 0.074 -0.385) 0.741 4.743 ( 2.530 0.549 -0.167) 2.594 4.785 ( 1.388 0.974 -0.012) 1.696 4.916 ( -0.019 -2.867 0.339) 2.887 4.922 ( 0.085 -1.743 -0.225) 1.760 4.930 ( -0.537 -1.164 0.254) 1.306 4.968 ( -1.009 -2.232 -0.121) 2.452 5.002 ( 0.166 -2.138 -0.117) 2.148 5.021 ( -0.291 -1.774 -0.224) 1.811 5.290 ( -0.379 1.746 -0.061) 1.787 5.297 ( -0.470 1.613 0.014) 1.680 5.315 ( -0.160 1.212 0.329) 1.266 5.326 ( -0.202 1.056 -0.291) 1.114 ======================= Grid point 171 (76/84) ======================= q-point: (-0.50 0.30 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( -7.599 0.657 0.102) 7.628 0.815 ( 7.599 0.657 -0.102) 7.628 0.985 ( -0.453 1.758 -1.011) 2.078 0.985 ( 0.453 1.758 1.011) 2.078 1.007 ( -6.430 -3.318 -4.384) 8.460 1.007 ( 6.430 -3.318 4.384) 8.460 1.283 ( -1.898 2.932 -0.346) 3.510 1.283 ( 1.898 2.932 0.346) 3.510 1.491 ( -0.961 -5.677 -2.616) 6.324 1.491 ( 0.961 -5.677 2.616) 6.324 1.567 ( -1.033 -1.607 -1.648) 2.523 1.567 ( 1.033 -1.607 1.648) 2.523 1.728 ( -1.520 -3.123 -0.538) 3.515 1.728 ( 1.520 -3.123 0.538) 3.515 1.843 ( -2.725 -2.323 -1.973) 4.088 1.843 ( 2.725 -2.323 1.973) 4.088 1.968 ( -6.126 0.691 -0.603) 6.194 1.968 ( 6.126 0.691 0.603) 6.194 2.163 ( -4.257 2.499 -0.691) 4.985 2.163 ( 4.257 2.499 0.691) 4.985 2.303 ( -2.185 -4.068 -2.533) 5.266 2.303 ( 2.185 -4.068 2.533) 5.266 2.503 ( 1.051 -1.901 -0.542) 2.239 2.503 ( -1.051 -1.901 0.542) 2.239 3.354 ( -0.589 2.780 -1.331) 3.138 3.354 ( 0.589 2.780 1.331) 3.138 3.448 ( 0.260 0.947 -1.306) 1.634 3.448 ( -0.260 0.947 1.306) 1.634 3.981 ( 0.546 1.159 -0.607) 1.418 3.981 ( -0.546 1.159 0.607) 1.418 4.101 ( 0.362 -1.334 -1.704) 2.194 4.101 ( -0.362 -1.334 1.704) 2.194 4.371 ( 1.350 0.114 -2.203) 2.586 4.371 ( -1.350 0.114 2.203) 2.586 4.484 ( -0.197 -0.466 -0.941) 1.069 4.484 ( 0.197 -0.466 0.941) 1.069 4.783 ( -1.050 0.508 -0.425) 1.242 4.783 ( 1.050 0.508 0.425) 1.242 4.920 ( -0.022 -1.594 -0.078) 1.596 4.920 ( 0.022 -1.594 0.078) 1.596 4.941 ( -1.306 -2.355 -0.185) 2.699 4.941 ( 1.306 -2.355 0.185) 2.699 5.010 ( -0.571 -1.819 -0.152) 1.913 5.010 ( 0.571 -1.819 0.152) 1.913 5.288 ( -0.047 1.766 -0.141) 1.772 5.288 ( 0.047 1.766 0.141) 1.772 5.319 ( -0.116 1.052 -0.430) 1.142 5.319 ( 0.116 1.052 0.430) 1.142 ======================= Grid point 175 (77/84) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 0.327 6.588 -1.580) 6.783 0.909 ( -0.327 6.588 1.580) 6.783 1.012 ( 0.161 0.071 -1.016) 1.031 1.012 ( -0.161 0.071 1.016) 1.031 1.267 ( -2.646 -1.126 0.181) 2.881 1.267 ( 2.646 -1.126 -0.181) 2.881 1.358 ( -4.820 1.890 -1.580) 5.413 1.358 ( 4.820 1.890 1.580) 5.413 1.474 ( -1.034 2.447 -1.788) 3.202 1.474 ( 1.034 2.447 1.788) 3.202 1.562 ( -0.291 -0.249 -3.039) 3.063 1.562 ( 0.291 -0.249 3.039) 3.063 1.678 ( -0.409 0.282 -1.005) 1.121 1.678 ( 0.409 0.282 1.005) 1.121 1.733 ( -0.152 0.588 -2.012) 2.101 1.733 ( 0.152 0.588 2.012) 2.101 2.067 ( -0.233 1.164 -2.588) 2.848 2.067 ( 0.233 1.164 2.588) 2.848 2.228 ( -1.099 -2.082 -0.307) 2.374 2.228 ( 1.099 -2.082 0.307) 2.374 2.411 ( 0.145 0.529 -3.414) 3.457 2.411 ( -0.145 0.529 3.414) 3.457 2.459 ( -0.992 -1.215 -1.864) 2.436 2.459 ( 0.992 -1.215 1.864) 2.436 3.362 ( -0.297 1.765 -1.698) 2.467 3.362 ( 0.297 1.765 1.698) 2.467 3.432 ( -0.296 -1.823 -0.120) 1.850 3.432 ( 0.296 -1.823 0.120) 1.850 4.057 ( 0.459 1.239 -1.367) 1.901 4.057 ( -0.459 1.239 1.367) 1.901 4.103 ( 0.371 0.369 -2.353) 2.410 4.103 ( -0.371 0.369 2.353) 2.410 4.373 ( 0.287 0.281 -1.756) 1.801 4.373 ( -0.287 0.281 1.756) 1.801 4.492 ( -0.185 -1.076 -1.559) 1.903 4.492 ( 0.185 -1.076 1.559) 1.903 4.740 ( -0.763 2.282 -0.989) 2.602 4.740 ( 0.763 2.282 0.989) 2.602 4.858 ( -0.271 -3.337 -0.705) 3.421 4.858 ( 0.271 -3.337 0.705) 3.421 4.947 ( 0.122 -0.364 -0.704) 0.802 4.947 ( -0.122 -0.364 0.704) 0.802 4.976 ( -0.546 -1.636 -0.262) 1.745 4.976 ( 0.546 -1.636 0.262) 1.745 5.328 ( -0.030 1.008 -0.206) 1.029 5.328 ( 0.030 1.008 0.206) 1.029 5.350 ( -0.122 0.491 -0.201) 0.544 5.350 ( 0.122 0.491 0.201) 0.544 ======================= Grid point 177 (78/84) ======================= q-point: ( 0.17 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -2.886 6.280 0.595) 6.937 0.935 ( 1.525 4.487 -0.252) 4.745 0.979 ( -3.264 1.285 1.366) 3.765 1.009 ( -1.466 0.984 0.347) 1.800 1.162 ( -6.733 -0.493 -1.303) 6.876 1.254 ( -4.860 3.173 0.992) 5.888 1.308 ( 0.451 -1.916 0.145) 1.973 1.383 ( -2.646 -0.154 -1.342) 2.971 1.418 ( -3.239 1.525 -0.336) 3.596 1.496 ( 1.666 -0.391 -1.141) 2.057 1.563 ( 2.522 -0.611 -1.817) 3.168 1.585 ( -0.334 -0.614 -0.653) 0.956 1.652 ( -1.519 -0.105 -0.914) 1.776 1.672 ( -1.006 -1.728 0.934) 2.207 1.722 ( 0.648 0.544 -0.499) 0.982 1.760 ( 1.294 0.805 1.192) 1.935 2.012 ( -2.648 0.995 -1.291) 3.110 2.076 ( -1.477 0.142 1.292) 1.967 2.195 ( -1.855 -0.885 -0.304) 2.078 2.232 ( -0.858 -0.912 -0.430) 1.324 2.374 ( -1.045 -0.846 -2.609) 2.935 2.398 ( -4.074 -0.386 1.096) 4.237 2.428 ( -0.644 0.069 0.887) 1.099 2.483 ( -0.644 -1.401 2.832) 3.225 3.355 ( 1.056 2.535 -1.192) 2.993 3.393 ( 1.014 1.318 1.622) 2.323 3.429 ( 0.338 -1.202 -0.019) 1.249 3.447 ( 1.043 -1.506 -0.547) 1.912 4.037 ( -0.893 2.157 -1.593) 2.826 4.048 ( -1.466 0.973 0.995) 2.021 4.081 ( -0.718 -0.350 -0.340) 0.868 4.112 ( -0.435 -0.631 0.047) 0.768 4.362 ( 0.122 0.226 -1.359) 1.383 4.382 ( -0.634 0.268 1.869) 1.992 4.472 ( -0.464 -0.686 -0.884) 1.211 4.504 ( -0.401 -0.880 1.445) 1.739 4.734 ( 1.088 2.017 -0.748) 2.410 4.775 ( 1.836 1.908 0.624) 2.721 4.850 ( 0.067 -3.358 -0.456) 3.390 4.872 ( 0.456 -2.726 0.523) 2.813 4.936 ( -0.553 -0.049 -0.439) 0.708 4.948 ( -0.393 -0.642 0.337) 0.824 4.964 ( -0.343 -1.604 -0.067) 1.642 4.987 ( 0.243 -1.656 0.079) 1.676 5.324 ( -0.198 0.999 0.017) 1.019 5.329 ( -0.159 1.038 0.277) 1.086 5.341 ( -0.445 0.582 -0.284) 0.786 5.349 ( -0.274 0.431 -0.048) 0.513 ======================= Grid point 178 (79/84) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -1.769 3.406 1.233) 4.032 0.917 ( -2.414 4.393 0.149) 5.015 0.951 ( -2.470 0.603 0.650) 2.624 0.977 ( -1.225 -1.061 0.506) 1.698 1.030 ( -3.655 1.549 -0.631) 4.020 1.152 ( -5.714 1.851 -1.976) 6.323 1.298 ( -1.431 -3.952 0.965) 4.313 1.323 ( -2.393 -4.263 -0.994) 4.989 1.360 ( -0.925 2.779 0.874) 3.057 1.491 ( -1.035 -1.608 -2.455) 3.112 1.533 ( -2.569 -1.375 -0.315) 2.931 1.583 ( -1.199 -1.365 -2.664) 3.224 1.626 ( 1.732 -0.830 1.193) 2.261 1.678 ( 0.235 -3.035 0.442) 3.076 1.753 ( 1.758 0.131 1.587) 2.372 1.807 ( 2.604 -1.306 -0.746) 3.007 1.956 ( -1.597 1.352 -0.599) 2.177 2.040 ( -3.208 -2.097 0.444) 3.859 2.167 ( 0.013 1.587 -0.355) 1.627 2.198 ( -1.561 -0.900 -0.491) 1.868 2.302 ( -3.304 -0.670 -1.437) 3.665 2.333 ( -3.771 -0.112 0.200) 3.778 2.434 ( 0.696 -0.904 0.756) 1.368 2.485 ( -1.732 -1.900 2.258) 3.422 3.377 ( 1.838 2.823 -0.501) 3.406 3.417 ( 0.095 1.417 0.610) 1.545 3.445 ( 0.760 -0.187 0.816) 1.131 3.459 ( 0.816 -0.398 -0.843) 1.239 4.010 ( -0.182 1.845 -1.333) 2.283 4.026 ( -1.562 1.202 0.802) 2.128 4.068 ( -0.698 -0.887 0.727) 1.343 4.093 ( -0.803 -1.637 -1.027) 2.093 4.355 ( 0.316 -0.260 -0.851) 0.944 4.378 ( -1.150 -0.535 0.848) 1.526 4.467 ( 0.288 0.391 0.544) 0.729 4.502 ( -0.811 -0.282 0.586) 1.040 4.762 ( 1.962 1.388 -0.130) 2.407 4.807 ( 0.697 1.220 -0.095) 1.408 4.856 ( 0.762 -2.869 0.145) 2.972 4.882 ( 0.259 -2.216 -0.045) 2.232 4.921 ( -0.467 0.098 -0.204) 0.519 4.937 ( -0.913 -0.331 0.156) 0.984 4.963 ( 0.258 -1.642 0.083) 1.664 4.986 ( -0.332 -1.710 -0.162) 1.749 5.320 ( -0.316 1.115 0.179) 1.173 5.325 ( -0.280 1.119 -0.205) 1.171 5.333 ( -0.262 0.528 0.303) 0.663 5.341 ( -0.258 0.403 -0.311) 0.571 ======================= Grid point 179 (80/84) ======================= q-point: (-0.50 0.40 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -3.156 1.224 -0.883) 3.498 0.843 ( 3.156 1.224 0.883) 3.498 0.951 ( -0.797 -0.806 -3.309) 3.498 0.951 ( 0.797 -0.806 3.309) 3.498 1.036 ( -2.365 2.663 -2.692) 4.465 1.036 ( 2.365 2.663 2.692) 4.465 1.287 ( -0.117 -4.803 -0.818) 4.873 1.287 ( 0.117 -4.803 0.818) 4.873 1.408 ( -1.945 0.382 -4.338) 4.769 1.408 ( 1.945 0.382 4.338) 4.769 1.534 ( -0.444 -2.002 -2.733) 3.417 1.534 ( 0.444 -2.002 2.733) 3.417 1.672 ( -0.517 -1.773 -1.151) 2.176 1.672 ( 0.517 -1.773 1.151) 2.176 1.805 ( -1.372 -1.475 -1.888) 2.761 1.805 ( 1.372 -1.475 1.888) 2.761 1.972 ( -2.601 -0.161 -0.730) 2.707 1.972 ( 2.601 -0.161 0.730) 2.707 2.178 ( 0.801 -1.261 -0.611) 1.614 2.178 ( -0.801 -1.261 0.611) 1.614 2.270 ( -0.216 1.122 -1.415) 1.819 2.270 ( 0.216 1.122 1.415) 1.819 2.462 ( -0.224 -1.945 -0.114) 1.961 2.462 ( 0.224 -1.945 0.114) 1.961 3.407 ( -0.173 2.229 -0.615) 2.319 3.407 ( 0.173 2.229 0.615) 2.319 3.461 ( 0.173 0.221 -0.969) 1.009 3.461 ( -0.173 0.221 0.969) 1.009 4.008 ( 0.919 1.422 -1.144) 2.043 4.008 ( -0.919 1.422 1.144) 2.043 4.071 ( 0.552 -1.492 -2.122) 2.652 4.071 ( -0.552 -1.492 2.122) 2.652 4.361 ( 0.590 -0.752 -0.853) 1.281 4.361 ( -0.590 -0.752 0.853) 1.281 4.486 ( -0.343 0.397 -0.907) 1.048 4.486 ( 0.343 0.397 0.907) 1.048 4.797 ( -1.127 0.894 -0.415) 1.497 4.797 ( 1.127 0.894 0.415) 1.497 4.876 ( -0.313 -2.405 -0.826) 2.562 4.876 ( 0.313 -2.405 0.826) 2.562 4.921 ( -0.133 0.214 -0.266) 0.366 4.921 ( 0.133 0.214 0.266) 0.366 4.974 ( -0.535 -1.713 -0.290) 1.818 4.974 ( 0.535 -1.713 0.290) 1.818 5.319 ( 0.049 1.174 -0.330) 1.221 5.319 ( -0.049 1.174 0.330) 1.221 5.335 ( 0.022 0.439 -0.478) 0.649 5.335 ( -0.022 0.439 0.478) 0.649 ======================= Grid point 183 (81/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 0.000 -0.000 -0.000) 0.000 0.975 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.239 ( -0.000 0.000 0.000) 0.000 1.239 ( 0.000 0.000 0.000) 0.000 1.376 ( -0.000 0.000 0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.515 ( 0.000 0.000 -0.000) 0.000 1.515 ( -0.000 0.000 0.000) 0.000 1.555 ( 0.000 -0.000 -0.000) 0.000 1.555 ( -0.000 -0.000 0.000) 0.000 1.678 ( 0.000 0.000 0.000) 0.000 1.678 ( -0.000 0.000 0.000) 0.000 1.743 ( -0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 2.084 ( -0.000 0.000 0.000) 0.000 2.084 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.199 ( -0.000 0.000 0.000) 0.000 2.427 ( -0.000 0.000 -0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 -0.000 0.000) 0.000 3.388 ( 0.000 0.000 -0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 -0.000 -0.000) 0.000 3.404 ( -0.000 -0.000 0.000) 0.000 4.070 ( -0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.109 ( 0.000 0.000 0.000) 0.000 4.109 ( -0.000 0.000 0.000) 0.000 4.381 ( 0.000 -0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 -0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.782 ( -0.000 0.000 -0.000) 0.000 4.782 ( 0.000 0.000 0.000) 0.000 4.804 ( -0.000 -0.000 -0.000) 0.000 4.804 ( 0.000 -0.000 0.000) 0.000 4.951 ( -0.000 0.000 -0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 4.951 ( -0.000 -0.000 -0.000) 0.000 4.951 ( 0.000 -0.000 0.000) 0.000 5.339 ( -0.000 0.000 0.000) 0.000 5.339 ( 0.000 0.000 0.000) 0.000 5.354 ( -0.000 0.000 0.000) 0.000 5.354 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 187 (82/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -1.871 -1.958 0.989) 2.883 0.963 ( -1.871 1.958 0.989) 2.883 0.990 ( -2.488 -3.398 -0.642) 4.260 0.990 ( -2.488 3.398 -0.642) 4.260 1.218 ( -2.151 -4.579 0.224) 5.064 1.218 ( -2.151 4.579 0.224) 5.064 1.348 ( -4.368 -3.245 -0.270) 5.448 1.348 ( -4.368 3.245 -0.270) 5.448 1.462 ( -2.309 -2.201 -0.929) 3.323 1.462 ( -2.309 2.201 -0.929) 3.323 1.566 ( 1.127 -1.131 -1.333) 2.079 1.566 ( 1.127 1.131 -1.333) 2.079 1.647 ( -2.180 -0.454 -0.576) 2.300 1.647 ( -2.180 0.454 -0.576) 2.300 1.755 ( 0.490 -1.337 0.750) 1.609 1.755 ( 0.490 1.337 0.750) 1.609 2.047 ( -2.598 -2.243 -0.703) 3.503 2.047 ( -2.598 2.243 -0.703) 3.503 2.207 ( -0.336 -1.435 0.770) 1.662 2.207 ( -0.336 1.435 0.770) 1.662 2.375 ( -2.448 -1.004 -2.179) 3.428 2.375 ( -2.448 1.004 -2.179) 3.428 2.452 ( -1.351 -1.573 3.142) 3.765 2.452 ( -1.351 1.573 3.142) 3.765 3.399 ( 1.285 -1.675 -0.435) 2.155 3.399 ( 1.285 1.675 -0.435) 2.155 3.418 ( 1.095 -1.116 0.365) 1.606 3.418 ( 1.095 1.116 0.365) 1.606 4.063 ( -0.948 -0.330 0.711) 1.230 4.063 ( -0.948 0.330 0.711) 1.230 4.088 ( -1.097 -1.550 -1.628) 2.501 4.088 ( -1.097 1.550 -1.628) 2.501 4.376 ( -0.453 -0.843 -0.259) 0.992 4.376 ( -0.453 0.843 -0.259) 0.992 4.479 ( -0.243 -1.252 1.180) 1.738 4.479 ( -0.243 1.252 1.180) 1.738 4.783 ( 0.712 -2.660 -0.545) 2.807 4.783 ( 0.712 2.660 -0.545) 2.807 4.821 ( 0.965 -2.123 0.540) 2.393 4.821 ( 0.965 2.123 0.540) 2.393 4.939 ( -0.389 -0.622 -0.365) 0.819 4.939 ( -0.389 0.622 -0.365) 0.819 4.958 ( -0.071 -1.134 0.327) 1.182 4.958 ( -0.071 1.134 0.327) 1.182 5.338 ( -0.207 -0.223 0.171) 0.348 5.338 ( -0.207 0.223 0.171) 0.348 5.350 ( -0.297 -0.287 -0.194) 0.457 5.350 ( -0.297 0.287 -0.194) 0.457 ======================= Grid point 189 (83/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -3.885 -3.584 -0.312) 5.294 0.899 ( -3.885 3.584 -0.312) 5.294 0.959 ( -1.136 -0.658 0.601) 1.444 0.959 ( -1.136 0.658 0.601) 1.444 1.155 ( -4.637 -7.340 0.430) 8.693 1.155 ( -4.637 7.340 0.430) 8.693 1.231 ( -4.320 -4.126 -1.474) 6.153 1.231 ( -4.320 4.126 -1.474) 6.154 1.439 ( -0.438 -3.689 0.536) 3.754 1.439 ( -0.438 3.689 0.536) 3.754 1.538 ( -2.037 -2.139 -2.604) 3.937 1.538 ( -2.037 2.139 -2.604) 3.937 1.636 ( 1.118 -1.265 0.761) 1.852 1.636 ( 1.118 1.265 0.761) 1.852 1.774 ( 0.753 -1.619 0.704) 1.920 1.774 ( 0.753 1.619 0.704) 1.920 1.994 ( -2.136 -2.222 -0.315) 3.099 1.994 ( -2.136 2.222 -0.315) 3.099 2.187 ( -1.542 -0.743 -0.882) 1.925 2.187 ( -1.542 0.743 -0.882) 1.925 2.313 ( -2.257 -1.618 -0.197) 2.785 2.313 ( -2.257 1.618 -0.197) 2.785 2.445 ( -1.503 -1.695 1.781) 2.882 2.445 ( -1.503 1.695 1.781) 2.882 3.423 ( 1.239 -1.428 -0.224) 1.903 3.423 ( 1.239 1.428 -0.224) 1.903 3.445 ( 1.158 -0.703 0.287) 1.384 3.445 ( 1.158 0.703 0.287) 1.384 4.047 ( -1.608 -0.903 0.713) 1.978 4.047 ( -1.608 0.903 0.713) 1.978 4.054 ( -0.205 -1.644 -1.485) 2.225 4.054 ( -0.205 1.644 -1.485) 2.225 4.361 ( -0.645 -0.785 -0.320) 1.066 4.361 ( -0.645 0.785 -0.320) 1.066 4.487 ( -0.181 -1.098 1.156) 1.605 4.487 ( -0.181 1.098 1.156) 1.605 4.800 ( 1.164 -2.254 -0.115) 2.539 4.800 ( 1.164 2.254 -0.115) 2.539 4.839 ( 0.506 -1.786 0.019) 1.856 4.839 ( 0.506 1.786 0.019) 1.856 4.932 ( -0.092 -0.915 -0.039) 0.921 4.932 ( -0.092 0.915 -0.039) 0.921 4.954 ( -0.438 -1.233 0.018) 1.309 4.954 ( -0.438 1.233 0.018) 1.309 5.335 ( -0.250 -0.336 0.268) 0.497 5.335 ( -0.250 0.336 0.268) 0.497 5.341 ( -0.272 -0.407 -0.287) 0.567 5.341 ( -0.272 0.407 -0.287) 0.567 ======================= Grid point 191 (84/84) ======================= 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 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 -0.000 -0.000) 0.000 0.853 ( 0.000 0.000 0.000) 0.000 0.947 ( 0.000 0.000 0.000) 0.000 0.947 ( 0.000 0.000 -0.000) 0.000 1.101 ( 0.000 -0.000 0.000) 0.000 1.101 ( 0.000 0.000 -0.000) 0.000 1.182 ( 0.000 -0.000 -0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 -0.000) 0.000 1.444 ( 0.000 0.000 -0.000) 0.000 1.493 ( -0.000 0.000 -0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 -0.000) 0.000 1.788 ( 0.000 0.000 -0.000) 0.000 1.788 ( 0.000 0.000 -0.000) 0.000 1.969 ( 0.000 0.000 -0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 -0.000) 0.000 2.159 ( 0.000 0.000 -0.000) 0.000 2.292 ( 0.000 0.000 -0.000) 0.000 2.292 ( 0.000 0.000 -0.000) 0.000 2.437 ( 0.000 0.000 -0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 3.435 ( 0.000 0.000 -0.000) 0.000 3.435 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 -0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 -0.000 -0.000) 0.000 4.032 ( 0.000 0.000 -0.000) 0.000 4.047 ( -0.000 -0.000 0.000) 0.000 4.047 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.491 ( 0.000 0.000 -0.000) 0.000 4.491 ( 0.000 0.000 0.000) 0.000 4.815 ( -0.000 0.000 0.000) 0.000 4.815 ( 0.000 0.000 -0.000) 0.000 4.842 ( -0.000 -0.000 0.000) 0.000 4.842 ( 0.000 0.000 -0.000) 0.000 4.933 ( 0.000 -0.000 -0.000) 0.000 4.933 ( 0.000 -0.000 0.000) 0.000 4.947 ( 0.000 0.000 -0.000) 0.000 4.947 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 -0.000 -0.000) 0.000 5.334 ( 0.000 -0.000 0.000) 0.000 5.337 ( 0.000 0.000 -0.000) 0.000 5.337 ( -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 3/11520 10.0 47.009 25.617 18.803 0.000 -0.337 0.000 3/11520 20.0 15.658 7.811 5.101 0.000 -0.157 0.000 3/11520 30.0 9.049 4.544 2.823 0.000 -0.069 0.000 3/11520 40.0 6.320 3.197 1.952 0.000 -0.039 0.000 3/11520 50.0 4.842 2.466 1.494 0.000 -0.027 0.000 3/11520 60.0 3.922 2.009 1.212 0.000 -0.020 0.000 3/11520 70.0 3.298 1.699 1.021 0.000 -0.016 0.000 3/11520 80.0 2.847 1.474 0.883 0.000 -0.013 0.000 3/11520 90.0 2.506 1.303 0.779 0.000 -0.011 0.000 3/11520 100.0 2.240 1.169 0.697 0.000 -0.010 0.000 3/11520 110.0 2.025 1.060 0.631 0.000 -0.009 0.000 3/11520 120.0 1.849 0.971 0.576 0.000 -0.008 0.000 3/11520 130.0 1.702 0.895 0.531 0.000 -0.007 0.000 3/11520 140.0 1.577 0.831 0.492 0.000 -0.006 0.000 3/11520 150.0 1.469 0.776 0.458 0.000 -0.006 0.000 3/11520 160.0 1.375 0.728 0.429 0.000 -0.006 0.000 3/11520 170.0 1.293 0.685 0.404 0.000 -0.005 0.000 3/11520 180.0 1.220 0.647 0.381 0.000 -0.005 0.000 3/11520 190.0 1.155 0.614 0.361 0.000 -0.005 0.000 3/11520 200.0 1.097 0.583 0.343 0.000 -0.004 0.000 3/11520 210.0 1.044 0.556 0.326 0.000 -0.004 0.000 3/11520 220.0 0.996 0.531 0.311 0.000 -0.004 0.000 3/11520 230.0 0.953 0.508 0.298 0.000 -0.004 0.000 3/11520 240.0 0.913 0.487 0.285 0.000 -0.004 0.000 3/11520 250.0 0.876 0.468 0.274 0.000 -0.003 0.000 3/11520 260.0 0.842 0.450 0.263 0.000 -0.003 0.000 3/11520 270.0 0.811 0.433 0.253 0.000 -0.003 0.000 3/11520 280.0 0.782 0.418 0.244 0.000 -0.003 0.000 3/11520 290.0 0.755 0.404 0.236 0.000 -0.003 0.000 3/11520 300.0 0.730 0.391 0.228 0.000 -0.003 0.000 3/11520 310.0 0.706 0.378 0.221 0.000 -0.003 0.000 3/11520 320.0 0.684 0.367 0.214 0.000 -0.003 0.000 3/11520 330.0 0.663 0.356 0.207 0.000 -0.003 0.000 3/11520 340.0 0.644 0.345 0.201 0.000 -0.002 0.000 3/11520 350.0 0.626 0.336 0.195 0.000 -0.002 0.000 3/11520 360.0 0.608 0.326 0.190 0.000 -0.002 0.000 3/11520 370.0 0.592 0.318 0.185 0.000 -0.002 0.000 3/11520 380.0 0.576 0.309 0.180 0.000 -0.002 0.000 3/11520 390.0 0.561 0.302 0.175 0.000 -0.002 0.000 3/11520 400.0 0.547 0.294 0.171 0.000 -0.002 0.000 3/11520 410.0 0.534 0.287 0.167 0.000 -0.002 0.000 3/11520 420.0 0.521 0.280 0.163 0.000 -0.002 0.000 3/11520 430.0 0.509 0.274 0.159 0.000 -0.002 0.000 3/11520 440.0 0.498 0.268 0.155 0.000 -0.002 0.000 3/11520 450.0 0.487 0.262 0.152 0.000 -0.002 0.000 3/11520 460.0 0.476 0.256 0.149 0.000 -0.002 0.000 3/11520 470.0 0.466 0.251 0.146 0.000 -0.002 0.000 3/11520 480.0 0.456 0.246 0.142 0.000 -0.002 0.000 3/11520 490.0 0.447 0.241 0.140 0.000 -0.002 0.000 3/11520 500.0 0.438 0.236 0.137 0.000 -0.002 0.000 3/11520 510.0 0.430 0.231 0.134 0.000 -0.002 0.000 3/11520 520.0 0.421 0.227 0.132 0.000 -0.002 0.000 3/11520 530.0 0.414 0.223 0.129 0.000 -0.002 0.000 3/11520 540.0 0.406 0.219 0.127 0.000 -0.002 0.000 3/11520 550.0 0.399 0.215 0.124 0.000 -0.002 0.000 3/11520 560.0 0.391 0.211 0.122 0.000 -0.002 0.000 3/11520 570.0 0.385 0.207 0.120 0.000 -0.001 0.000 3/11520 580.0 0.378 0.204 0.118 0.000 -0.001 0.000 3/11520 590.0 0.372 0.200 0.116 0.000 -0.001 0.000 3/11520 600.0 0.365 0.197 0.114 0.000 -0.001 0.000 3/11520 610.0 0.359 0.194 0.112 0.000 -0.001 0.000 3/11520 620.0 0.354 0.191 0.110 0.000 -0.001 0.000 3/11520 630.0 0.348 0.188 0.109 0.000 -0.001 0.000 3/11520 640.0 0.343 0.185 0.107 0.000 -0.001 0.000 3/11520 650.0 0.337 0.182 0.105 0.000 -0.001 0.000 3/11520 660.0 0.332 0.179 0.104 0.000 -0.001 0.000 3/11520 670.0 0.327 0.177 0.102 0.000 -0.001 0.000 3/11520 680.0 0.323 0.174 0.101 0.000 -0.001 0.000 3/11520 690.0 0.318 0.171 0.099 0.000 -0.001 0.000 3/11520 700.0 0.313 0.169 0.098 0.000 -0.001 0.000 3/11520 710.0 0.309 0.167 0.096 0.000 -0.001 0.000 3/11520 720.0 0.305 0.164 0.095 0.000 -0.001 0.000 3/11520 730.0 0.301 0.162 0.094 0.000 -0.001 0.000 3/11520 740.0 0.297 0.160 0.092 0.000 -0.001 0.000 3/11520 750.0 0.293 0.158 0.091 0.000 -0.001 0.000 3/11520 760.0 0.289 0.156 0.090 0.000 -0.001 0.000 3/11520 770.0 0.285 0.154 0.089 0.000 -0.001 0.000 3/11520 780.0 0.281 0.152 0.088 0.000 -0.001 0.000 3/11520 790.0 0.278 0.150 0.087 0.000 -0.001 0.000 3/11520 800.0 0.274 0.148 0.086 0.000 -0.001 0.000 3/11520 810.0 0.271 0.146 0.085 0.000 -0.001 0.000 3/11520 820.0 0.268 0.145 0.083 0.000 -0.001 0.000 3/11520 830.0 0.264 0.143 0.082 0.000 -0.001 0.000 3/11520 840.0 0.261 0.141 0.081 0.000 -0.001 0.000 3/11520 850.0 0.258 0.139 0.081 0.000 -0.001 0.000 3/11520 860.0 0.255 0.138 0.080 0.000 -0.001 0.000 3/11520 870.0 0.252 0.136 0.079 0.000 -0.001 0.000 3/11520 880.0 0.249 0.135 0.078 0.000 -0.001 0.000 3/11520 890.0 0.247 0.133 0.077 0.000 -0.001 0.000 3/11520 900.0 0.244 0.132 0.076 0.000 -0.001 0.000 3/11520 910.0 0.241 0.130 0.075 0.000 -0.001 0.000 3/11520 920.0 0.239 0.129 0.074 0.000 -0.001 0.000 3/11520 930.0 0.236 0.128 0.074 0.000 -0.001 0.000 3/11520 940.0 0.234 0.126 0.073 0.000 -0.001 0.000 3/11520 950.0 0.231 0.125 0.072 0.000 -0.001 0.000 3/11520 960.0 0.229 0.124 0.071 0.000 -0.001 0.000 3/11520 970.0 0.226 0.122 0.071 0.000 -0.001 0.000 3/11520 980.0 0.224 0.121 0.070 0.000 -0.001 0.000 3/11520 990.0 0.222 0.120 0.069 0.000 -0.001 0.000 3/11520 1000.0 0.220 0.119 0.068 0.000 -0.001 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m6104.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:54:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|