----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:46:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.512632972269556 0.000000000000000 0.000000000000000 b 0.000000000000000 9.468760890000000 0.000000000000000 c -2.048867658725087 0.000000000000000 7.168497933467676 Atomic positions (fractional): *1 P 0.75516406175565 0.09835302855474 0.82952987137974 30.974 2 P 0.24483593824435 0.59835302855474 0.67047012862026 30.974 3 P 0.24483593824435 0.90164697144526 0.17047012862026 30.974 4 P 0.75516406175565 0.40164697144526 0.32952987137974 30.974 *5 P 0.76397386731752 0.59874278116409 0.83993166145452 30.974 6 P 0.23602613268248 0.09874278116409 0.66006833854548 30.974 7 P 0.23602613268248 0.40125721883591 0.16006833854548 30.974 8 P 0.76397386731752 0.90125721883591 0.33993166145452 30.974 *9 Ge 0.64395128298796 0.46787853726463 0.02546369061026 72.640 10 Ge 0.35604871701204 0.96787853726463 0.47453630938974 72.640 11 Ge 0.35604871701204 0.53212146273537 0.97453630938974 72.640 12 Ge 0.64395128298796 0.03212146273537 0.52546369061026 72.640 *13 Ba 0.47868834081390 0.33746292999832 0.59948761896892 137.327 14 Ba 0.52131165918610 0.83746292999831 0.90051238103108 137.327 15 Ba 0.52131165918610 0.66253707000169 0.40051238103108 137.327 16 Ba 0.47868834081390 0.16253707000168 0.09948761896892 137.327 *17 Ba 0.99342409794175 0.14185062109345 0.24006521875909 137.327 18 Ba 0.00657590205825 0.64185062109345 0.25993478124091 137.327 19 Ba 0.00657590205825 0.85814937890655 0.75993478124091 137.327 20 Ba 0.99342409794175 0.35814937890655 0.74006521875909 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.512632972269556 0.000000000000000 0.000000000000000 b 0.000000000000000 9.468760890000000 0.000000000000000 c -2.048867658725087 0.000000000000000 7.168497933467676 Atomic positions (fractional): *1 P 0.75516406175565 0.09835302855474 0.82952987137974 30.974 > 1 2 P 0.24483593824435 0.59835302855474 0.67047012862026 30.974 > 2 3 P 0.24483593824435 0.90164697144526 0.17047012862026 30.974 > 3 4 P 0.75516406175565 0.40164697144526 0.32952987137974 30.974 > 4 *5 P 0.76397386731752 0.59874278116409 0.83993166145452 30.974 > 5 6 P 0.23602613268248 0.09874278116409 0.66006833854548 30.974 > 6 7 P 0.23602613268248 0.40125721883591 0.16006833854548 30.974 > 7 8 P 0.76397386731752 0.90125721883591 0.33993166145452 30.974 > 8 *9 Ge 0.64395128298796 0.46787853726463 0.02546369061026 72.640 > 9 10 Ge 0.35604871701204 0.96787853726463 0.47453630938974 72.640 > 10 11 Ge 0.35604871701204 0.53212146273537 0.97453630938974 72.640 > 11 12 Ge 0.64395128298796 0.03212146273537 0.52546369061026 72.640 > 12 *13 Ba 0.47868834081390 0.33746292999832 0.59948761896892 137.327 > 13 14 Ba 0.52131165918610 0.83746292999831 0.90051238103108 137.327 > 14 15 Ba 0.52131165918610 0.66253707000169 0.40051238103108 137.327 > 15 16 Ba 0.47868834081390 0.16253707000168 0.09948761896892 137.327 > 16 *17 Ba 0.99342409794175 0.14185062109345 0.24006521875909 137.327 > 17 18 Ba 0.00657590205825 0.64185062109345 0.25993478124091 137.327 > 18 19 Ba 0.00657590205825 0.85814937890655 0.75993478124091 137.327 > 19 20 Ba 0.99342409794175 0.35814937890655 0.74006521875909 137.327 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.025265944539111 0.000000000000000 0.000000000000000 b 0.000000000000000 9.468760890000000 0.000000000000000 c -4.097735317450174 0.000000000000000 14.336995866935352 Atomic positions (fractional): *1 P 0.37758203087783 0.09835302855474 0.41476493568987 30.974 > 1 2 P 0.87758203087783 0.09835302855474 0.41476493568987 30.974 > 1 3 P 0.37758203087783 0.09835302855474 0.91476493568987 30.974 > 1 4 P 0.87758203087783 0.09835302855474 0.91476493568987 30.974 > 1 5 P 0.12241796912217 0.59835302855474 0.33523506431013 30.974 > 2 6 P 0.62241796912217 0.59835302855474 0.33523506431013 30.974 > 2 7 P 0.12241796912217 0.59835302855474 0.83523506431013 30.974 > 2 8 P 0.62241796912217 0.59835302855474 0.83523506431013 30.974 > 2 9 P 0.12241796912217 0.90164697144526 0.08523506431013 30.974 > 3 10 P 0.62241796912217 0.90164697144526 0.08523506431013 30.974 > 3 11 P 0.12241796912217 0.90164697144526 0.58523506431013 30.974 > 3 12 P 0.62241796912217 0.90164697144526 0.58523506431013 30.974 > 3 13 P 0.37758203087783 0.40164697144526 0.16476493568987 30.974 > 4 14 P 0.87758203087783 0.40164697144526 0.16476493568987 30.974 > 4 15 P 0.37758203087783 0.40164697144526 0.66476493568987 30.974 > 4 16 P 0.87758203087783 0.40164697144526 0.66476493568987 30.974 > 4 *17 P 0.38198693365876 0.59874278116409 0.41996583072726 30.974 > 5 18 P 0.88198693365876 0.59874278116409 0.41996583072726 30.974 > 5 19 P 0.38198693365876 0.59874278116409 0.91996583072726 30.974 > 5 20 P 0.88198693365876 0.59874278116409 0.91996583072726 30.974 > 5 21 P 0.11801306634124 0.09874278116409 0.33003416927274 30.974 > 6 22 P 0.61801306634124 0.09874278116409 0.33003416927274 30.974 > 6 23 P 0.11801306634124 0.09874278116409 0.83003416927274 30.974 > 6 24 P 0.61801306634124 0.09874278116409 0.83003416927274 30.974 > 6 25 P 0.11801306634124 0.40125721883591 0.08003416927274 30.974 > 7 26 P 0.61801306634124 0.40125721883591 0.08003416927274 30.974 > 7 27 P 0.11801306634124 0.40125721883591 0.58003416927274 30.974 > 7 28 P 0.61801306634124 0.40125721883591 0.58003416927274 30.974 > 7 29 P 0.38198693365876 0.90125721883591 0.16996583072726 30.974 > 8 30 P 0.88198693365876 0.90125721883591 0.16996583072726 30.974 > 8 31 P 0.38198693365876 0.90125721883591 0.66996583072726 30.974 > 8 32 P 0.88198693365876 0.90125721883591 0.66996583072726 30.974 > 8 *33 Ge 0.32197564149398 0.46787853726463 0.01273184530513 72.640 > 9 34 Ge 0.82197564149398 0.46787853726463 0.01273184530513 72.640 > 9 35 Ge 0.32197564149398 0.46787853726463 0.51273184530513 72.640 > 9 36 Ge 0.82197564149398 0.46787853726463 0.51273184530513 72.640 > 9 37 Ge 0.17802435850602 0.96787853726463 0.23726815469487 72.640 > 10 38 Ge 0.67802435850602 0.96787853726463 0.23726815469487 72.640 > 10 39 Ge 0.17802435850602 0.96787853726463 0.73726815469487 72.640 > 10 40 Ge 0.67802435850602 0.96787853726463 0.73726815469487 72.640 > 10 41 Ge 0.17802435850602 0.53212146273537 0.48726815469487 72.640 > 11 42 Ge 0.67802435850602 0.53212146273537 0.48726815469487 72.640 > 11 43 Ge 0.17802435850602 0.53212146273537 0.98726815469487 72.640 > 11 44 Ge 0.67802435850602 0.53212146273537 0.98726815469487 72.640 > 11 45 Ge 0.32197564149398 0.03212146273537 0.26273184530513 72.640 > 12 46 Ge 0.82197564149398 0.03212146273537 0.26273184530513 72.640 > 12 47 Ge 0.32197564149398 0.03212146273537 0.76273184530513 72.640 > 12 48 Ge 0.82197564149398 0.03212146273537 0.76273184530513 72.640 > 12 *49 Ba 0.23934417040695 0.33746292999832 0.29974380948446 137.327 > 13 50 Ba 0.73934417040695 0.33746292999832 0.29974380948446 137.327 > 13 51 Ba 0.23934417040695 0.33746292999832 0.79974380948446 137.327 > 13 52 Ba 0.73934417040695 0.33746292999832 0.79974380948446 137.327 > 13 53 Ba 0.26065582959305 0.83746292999831 0.45025619051554 137.327 > 14 54 Ba 0.76065582959305 0.83746292999831 0.45025619051554 137.327 > 14 55 Ba 0.26065582959305 0.83746292999831 0.95025619051554 137.327 > 14 56 Ba 0.76065582959305 0.83746292999831 0.95025619051554 137.327 > 14 57 Ba 0.26065582959305 0.66253707000169 0.20025619051554 137.327 > 15 58 Ba 0.76065582959305 0.66253707000169 0.20025619051554 137.327 > 15 59 Ba 0.26065582959305 0.66253707000169 0.70025619051554 137.327 > 15 60 Ba 0.76065582959305 0.66253707000169 0.70025619051554 137.327 > 15 61 Ba 0.23934417040695 0.16253707000168 0.04974380948446 137.327 > 16 62 Ba 0.73934417040695 0.16253707000168 0.04974380948446 137.327 > 16 63 Ba 0.23934417040695 0.16253707000168 0.54974380948446 137.327 > 16 64 Ba 0.73934417040695 0.16253707000168 0.54974380948446 137.327 > 16 *65 Ba 0.49671204897088 0.14185062109345 0.12003260937954 137.327 > 17 66 Ba 0.99671204897088 0.14185062109345 0.12003260937954 137.327 > 17 67 Ba 0.49671204897088 0.14185062109345 0.62003260937954 137.327 > 17 68 Ba 0.99671204897088 0.14185062109345 0.62003260937954 137.327 > 17 69 Ba 0.00328795102912 0.64185062109345 0.12996739062046 137.327 > 18 70 Ba 0.50328795102912 0.64185062109345 0.12996739062046 137.327 > 18 71 Ba 0.00328795102912 0.64185062109345 0.62996739062046 137.327 > 18 72 Ba 0.50328795102912 0.64185062109345 0.62996739062046 137.327 > 18 73 Ba 0.00328795102912 0.85814937890655 0.37996739062046 137.327 > 19 74 Ba 0.50328795102912 0.85814937890655 0.37996739062046 137.327 > 19 75 Ba 0.00328795102912 0.85814937890655 0.87996739062046 137.327 > 19 76 Ba 0.50328795102912 0.85814937890655 0.87996739062046 137.327 > 19 77 Ba 0.49671204897088 0.35814937890655 0.37003260937954 137.327 > 20 78 Ba 0.99671204897088 0.35814937890655 0.37003260937954 137.327 > 20 79 Ba 0.49671204897088 0.35814937890655 0.87003260937954 137.327 > 20 80 Ba 0.99671204897088 0.35814937890655 0.87003260937954 137.327 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.6741413 0.0000000 0.5425502 0.0000000 11.6575111 0.0000000 0.5425952 0.0000000 13.2689321 -------------------------- Born effective charges -------------------------- 1 P -2.6826090 -0.0576261 -0.8911100 -0.1431611 -2.6708059 -0.8002285 -0.4285460 -0.2815044 -3.6312041 2 P -2.6826090 0.0576261 -0.8911100 0.1431611 -2.6708059 0.8002285 -0.4285460 0.2815044 -3.6312041 3 P -2.6826090 -0.0576261 -0.8911100 -0.1431611 -2.6708059 -0.8002285 -0.4285460 -0.2815044 -3.6312041 4 P -2.6826090 0.0576261 -0.8911100 0.1431611 -2.6708059 0.8002285 -0.4285460 0.2815044 -3.6312041 5 P -3.3838727 -0.8351409 0.5096607 -0.3178565 -2.7503218 0.1803963 0.0930758 0.2181179 -2.9498003 6 P -3.3838727 0.8351409 0.5096607 0.3178565 -2.7503218 -0.1803963 0.0930758 -0.2181179 -2.9498003 7 P -3.3838727 -0.8351409 0.5096607 -0.3178565 -2.7503218 0.1803963 0.0930758 0.2181179 -2.9498003 8 P -3.3838727 0.8351409 0.5096607 0.3178565 -2.7503218 -0.1803963 0.0930758 -0.2181179 -2.9498003 9 Ge 1.1256434 0.6039349 -0.1296304 -0.0673255 0.2840939 -1.0831757 -0.2374344 -1.0885855 1.8214927 10 Ge 1.1256434 -0.6039349 -0.1296304 0.0673255 0.2840939 1.0831757 -0.2374344 1.0885855 1.8214927 11 Ge 1.1256434 0.6039349 -0.1296304 -0.0673255 0.2840939 -1.0831757 -0.2374344 -1.0885855 1.8214927 12 Ge 1.1256434 -0.6039349 -0.1296304 0.0673255 0.2840939 1.0831757 -0.2374344 1.0885855 1.8214927 13 Ba 0.6695927 0.0543852 -0.3564469 0.1534904 2.5078217 -0.3233710 -0.0286300 0.1054219 1.7579737 14 Ba 0.6695927 -0.0543852 -0.3564469 -0.1534904 2.5078217 0.3233710 -0.0286300 -0.1054219 1.7579737 15 Ba 0.6695927 0.0543852 -0.3564469 0.1534904 2.5078217 -0.3233710 -0.0286300 0.1054219 1.7579737 16 Ba 0.6695927 -0.0543852 -0.3564469 -0.1534904 2.5078217 0.3233710 -0.0286300 -0.1054219 1.7579737 17 Ba 4.2712456 0.3130860 0.8675267 0.0611620 2.6292121 -0.0858523 0.6015346 -0.6427182 3.0015380 18 Ba 4.2712456 -0.3130860 0.8675267 -0.0611620 2.6292121 0.0858523 0.6015346 0.6427182 3.0015380 19 Ba 4.2712456 0.3130860 0.8675267 0.0611620 2.6292121 -0.0858523 0.6015346 -0.6427182 3.0015380 20 Ba 4.2712456 -0.3130860 0.8675267 -0.0611620 2.6292121 0.0858523 0.6015346 0.6427182 3.0015380 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1890 Number of blocks in projector: 1890 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 230 Use standard eigh solver. Tree of FC basis block matrices: - (1890, 1846), data: False |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True |-- (400, 390), data: True |-- (400, 391), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.167 Solver_block: 200 / 640 - Time: 2.137 Solver_block: 300 / 640 - Time: 2.137 Solver_block: 400 / 640 - Time: 2.138 Solver_block: 500 / 640 - Time: 2.135 Solver_block: 600 / 640 - Time: 2.138 Solver_block: 640 / 640 - Time: 0.916 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.816 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1890 Number of blocks in projector: 1890 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 230 Use standard eigh solver. Tree of FC basis block matrices: - (1890, 1846), data: False |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True |-- (400, 390), data: True |-- (400, 391), 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 2026-01-07 22:46:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:46:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.512632972269556 0.000000000000000 0.000000000000000 b 0.000000000000000 9.468760890000000 0.000000000000000 c -2.048867658725087 0.000000000000000 7.168497933467676 Atomic positions (fractional): 1 P 0.75516406175565 0.09835302855474 0.82952987137974 30.974 2 P 0.24483593824435 0.59835302855474 0.67047012862026 30.974 3 P 0.24483593824435 0.90164697144526 0.17047012862026 30.974 4 P 0.75516406175565 0.40164697144526 0.32952987137974 30.974 5 P 0.76397386731752 0.59874278116409 0.83993166145452 30.974 6 P 0.23602613268248 0.09874278116409 0.66006833854548 30.974 7 P 0.23602613268248 0.40125721883591 0.16006833854548 30.974 8 P 0.76397386731752 0.90125721883591 0.33993166145452 30.974 9 Ge 0.64395128298796 0.46787853726463 0.02546369061026 72.640 10 Ge 0.35604871701204 0.96787853726463 0.47453630938974 72.640 11 Ge 0.35604871701204 0.53212146273537 0.97453630938974 72.640 12 Ge 0.64395128298796 0.03212146273537 0.52546369061026 72.640 13 Ba 0.47868834081390 0.33746292999832 0.59948761896892 137.327 14 Ba 0.52131165918610 0.83746292999831 0.90051238103108 137.327 15 Ba 0.52131165918610 0.66253707000169 0.40051238103108 137.327 16 Ba 0.47868834081390 0.16253707000168 0.09948761896892 137.327 17 Ba 0.99342409794175 0.14185062109345 0.24006521875909 137.327 18 Ba 0.00657590205825 0.64185062109345 0.25993478124091 137.327 19 Ba 0.00657590205825 0.85814937890655 0.75993478124091 137.327 20 Ba 0.99342409794175 0.35814937890655 0.74006521875909 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.025265944539111 0.000000000000000 0.000000000000000 b 0.000000000000000 9.468760890000000 0.000000000000000 c -4.097735317450174 0.000000000000000 14.336995866935352 Atomic positions (fractional): 1 P 0.37758203087783 0.09835302855474 0.41476493568987 30.974 > 1 2 P 0.87758203087783 0.09835302855474 0.41476493568987 30.974 > 1 3 P 0.37758203087783 0.09835302855474 0.91476493568987 30.974 > 1 4 P 0.87758203087783 0.09835302855474 0.91476493568987 30.974 > 1 5 P 0.12241796912217 0.59835302855474 0.33523506431013 30.974 > 5 6 P 0.62241796912217 0.59835302855474 0.33523506431013 30.974 > 5 7 P 0.12241796912217 0.59835302855474 0.83523506431013 30.974 > 5 8 P 0.62241796912217 0.59835302855474 0.83523506431013 30.974 > 5 9 P 0.12241796912217 0.90164697144526 0.08523506431013 30.974 > 9 10 P 0.62241796912217 0.90164697144526 0.08523506431013 30.974 > 9 11 P 0.12241796912217 0.90164697144526 0.58523506431013 30.974 > 9 12 P 0.62241796912217 0.90164697144526 0.58523506431013 30.974 > 9 13 P 0.37758203087783 0.40164697144526 0.16476493568987 30.974 > 13 14 P 0.87758203087783 0.40164697144526 0.16476493568987 30.974 > 13 15 P 0.37758203087783 0.40164697144526 0.66476493568987 30.974 > 13 16 P 0.87758203087783 0.40164697144526 0.66476493568987 30.974 > 13 17 P 0.38198693365876 0.59874278116409 0.41996583072726 30.974 > 17 18 P 0.88198693365876 0.59874278116409 0.41996583072726 30.974 > 17 19 P 0.38198693365876 0.59874278116409 0.91996583072726 30.974 > 17 20 P 0.88198693365876 0.59874278116409 0.91996583072726 30.974 > 17 21 P 0.11801306634124 0.09874278116409 0.33003416927274 30.974 > 21 22 P 0.61801306634124 0.09874278116409 0.33003416927274 30.974 > 21 23 P 0.11801306634124 0.09874278116409 0.83003416927274 30.974 > 21 24 P 0.61801306634124 0.09874278116409 0.83003416927274 30.974 > 21 25 P 0.11801306634124 0.40125721883591 0.08003416927274 30.974 > 25 26 P 0.61801306634124 0.40125721883591 0.08003416927274 30.974 > 25 27 P 0.11801306634124 0.40125721883591 0.58003416927274 30.974 > 25 28 P 0.61801306634124 0.40125721883591 0.58003416927274 30.974 > 25 29 P 0.38198693365876 0.90125721883591 0.16996583072726 30.974 > 29 30 P 0.88198693365876 0.90125721883591 0.16996583072726 30.974 > 29 31 P 0.38198693365876 0.90125721883591 0.66996583072726 30.974 > 29 32 P 0.88198693365876 0.90125721883591 0.66996583072726 30.974 > 29 33 Ge 0.32197564149398 0.46787853726463 0.01273184530513 72.640 > 33 34 Ge 0.82197564149398 0.46787853726463 0.01273184530513 72.640 > 33 35 Ge 0.32197564149398 0.46787853726463 0.51273184530513 72.640 > 33 36 Ge 0.82197564149398 0.46787853726463 0.51273184530513 72.640 > 33 37 Ge 0.17802435850602 0.96787853726463 0.23726815469487 72.640 > 37 38 Ge 0.67802435850602 0.96787853726463 0.23726815469487 72.640 > 37 39 Ge 0.17802435850602 0.96787853726463 0.73726815469487 72.640 > 37 40 Ge 0.67802435850602 0.96787853726463 0.73726815469487 72.640 > 37 41 Ge 0.17802435850602 0.53212146273537 0.48726815469487 72.640 > 41 42 Ge 0.67802435850602 0.53212146273537 0.48726815469487 72.640 > 41 43 Ge 0.17802435850602 0.53212146273537 0.98726815469487 72.640 > 41 44 Ge 0.67802435850602 0.53212146273537 0.98726815469487 72.640 > 41 45 Ge 0.32197564149398 0.03212146273537 0.26273184530513 72.640 > 45 46 Ge 0.82197564149398 0.03212146273537 0.26273184530513 72.640 > 45 47 Ge 0.32197564149398 0.03212146273537 0.76273184530513 72.640 > 45 48 Ge 0.82197564149398 0.03212146273537 0.76273184530513 72.640 > 45 49 Ba 0.23934417040695 0.33746292999832 0.29974380948446 137.327 > 49 50 Ba 0.73934417040695 0.33746292999832 0.29974380948446 137.327 > 49 51 Ba 0.23934417040695 0.33746292999832 0.79974380948446 137.327 > 49 52 Ba 0.73934417040695 0.33746292999832 0.79974380948446 137.327 > 49 53 Ba 0.26065582959305 0.83746292999831 0.45025619051554 137.327 > 53 54 Ba 0.76065582959305 0.83746292999831 0.45025619051554 137.327 > 53 55 Ba 0.26065582959305 0.83746292999831 0.95025619051554 137.327 > 53 56 Ba 0.76065582959305 0.83746292999831 0.95025619051554 137.327 > 53 57 Ba 0.26065582959305 0.66253707000169 0.20025619051554 137.327 > 57 58 Ba 0.76065582959305 0.66253707000169 0.20025619051554 137.327 > 57 59 Ba 0.26065582959305 0.66253707000169 0.70025619051554 137.327 > 57 60 Ba 0.76065582959305 0.66253707000169 0.70025619051554 137.327 > 57 61 Ba 0.23934417040695 0.16253707000168 0.04974380948446 137.327 > 61 62 Ba 0.73934417040695 0.16253707000168 0.04974380948446 137.327 > 61 63 Ba 0.23934417040695 0.16253707000168 0.54974380948446 137.327 > 61 64 Ba 0.73934417040695 0.16253707000168 0.54974380948446 137.327 > 61 65 Ba 0.49671204897088 0.14185062109345 0.12003260937954 137.327 > 65 66 Ba 0.99671204897088 0.14185062109345 0.12003260937954 137.327 > 65 67 Ba 0.49671204897088 0.14185062109345 0.62003260937954 137.327 > 65 68 Ba 0.99671204897088 0.14185062109345 0.62003260937954 137.327 > 65 69 Ba 0.00328795102912 0.64185062109345 0.12996739062046 137.327 > 69 70 Ba 0.50328795102912 0.64185062109345 0.12996739062046 137.327 > 69 71 Ba 0.00328795102912 0.64185062109345 0.62996739062046 137.327 > 69 72 Ba 0.50328795102912 0.64185062109345 0.62996739062046 137.327 > 69 73 Ba 0.00328795102912 0.85814937890655 0.37996739062046 137.327 > 73 74 Ba 0.50328795102912 0.85814937890655 0.37996739062046 137.327 > 73 75 Ba 0.00328795102912 0.85814937890655 0.87996739062046 137.327 > 73 76 Ba 0.50328795102912 0.85814937890655 0.87996739062046 137.327 > 73 77 Ba 0.49671204897088 0.35814937890655 0.37003260937954 137.327 > 77 78 Ba 0.99671204897088 0.35814937890655 0.37003260937954 137.327 > 77 79 Ba 0.49671204897088 0.35814937890655 0.87003260937954 137.327 > 77 80 Ba 0.99671204897088 0.35814937890655 0.87003260937954 137.327 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 12.6741413 0.0000000 0.5425502 0.0000000 11.6575111 0.0000000 0.5425952 0.0000000 13.2689321 -------------------------- Born effective charges -------------------------- 1 P -2.6826090 -0.0576261 -0.8911100 -0.1431611 -2.6708059 -0.8002285 -0.4285460 -0.2815044 -3.6312041 2 P -2.6826090 0.0576261 -0.8911100 0.1431611 -2.6708059 0.8002285 -0.4285460 0.2815044 -3.6312041 3 P -2.6826090 -0.0576261 -0.8911100 -0.1431611 -2.6708059 -0.8002285 -0.4285460 -0.2815044 -3.6312041 4 P -2.6826090 0.0576261 -0.8911100 0.1431611 -2.6708059 0.8002285 -0.4285460 0.2815044 -3.6312041 5 P -3.3838727 -0.8351409 0.5096607 -0.3178565 -2.7503218 0.1803963 0.0930758 0.2181179 -2.9498003 6 P -3.3838727 0.8351409 0.5096607 0.3178565 -2.7503218 -0.1803963 0.0930758 -0.2181179 -2.9498003 7 P -3.3838727 -0.8351409 0.5096607 -0.3178565 -2.7503218 0.1803963 0.0930758 0.2181179 -2.9498003 8 P -3.3838727 0.8351409 0.5096607 0.3178565 -2.7503218 -0.1803963 0.0930758 -0.2181179 -2.9498003 9 Ge 1.1256434 0.6039349 -0.1296304 -0.0673255 0.2840939 -1.0831757 -0.2374344 -1.0885855 1.8214927 10 Ge 1.1256434 -0.6039349 -0.1296304 0.0673255 0.2840939 1.0831757 -0.2374344 1.0885855 1.8214927 11 Ge 1.1256434 0.6039349 -0.1296304 -0.0673255 0.2840939 -1.0831757 -0.2374344 -1.0885855 1.8214927 12 Ge 1.1256434 -0.6039349 -0.1296304 0.0673255 0.2840939 1.0831757 -0.2374344 1.0885855 1.8214927 13 Ba 0.6695927 0.0543852 -0.3564469 0.1534904 2.5078217 -0.3233710 -0.0286300 0.1054219 1.7579737 14 Ba 0.6695927 -0.0543852 -0.3564469 -0.1534904 2.5078217 0.3233710 -0.0286300 -0.1054219 1.7579737 15 Ba 0.6695927 0.0543852 -0.3564469 0.1534904 2.5078217 -0.3233710 -0.0286300 0.1054219 1.7579737 16 Ba 0.6695927 -0.0543852 -0.3564469 -0.1534904 2.5078217 0.3233710 -0.0286300 -0.1054219 1.7579737 17 Ba 4.2712456 0.3130860 0.8675267 0.0611620 2.6292121 -0.0858523 0.6015346 -0.6427182 3.0015380 18 Ba 4.2712456 -0.3130860 0.8675267 -0.0611620 2.6292121 0.0858523 0.6015346 0.6427182 3.0015380 19 Ba 4.2712456 0.3130860 0.8675267 0.0611620 2.6292121 -0.0858523 0.6015346 -0.6427182 3.0015380 20 Ba 4.2712456 -0.3130860 0.8675267 -0.0611620 2.6292121 0.0858523 0.6015346 0.6427182 3.0015380 ---------------------------------------------------------------------------- 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] [-0.0027 0.0000 0.0096] [ 0.0027 0.0000 -0.0096] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0027 0.0000 0.0096] [ 0.0027 0.0000 -0.0096] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0027 0.0000 0.0096] [ 0.0027 0.0000 -0.0096] 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] [-0.0027 0.0000 0.0096] [ 0.0027 0.0000 -0.0096] Computing fc3[ 65, 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] [-0.0027 0.0000 0.0096] [ 0.0027 0.0000 -0.0096] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xz) -0.00000001 (xz) 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 2026-01-07 22:46:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:46:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.512632972269556 0.000000000000000 0.000000000000000 b 0.000000000000000 9.468760890000000 0.000000000000000 c -2.048867658725087 0.000000000000000 7.168497933467676 Atomic positions (fractional): 1 P 0.75516406175565 0.09835302855474 0.82952987137974 30.974 2 P 0.24483593824435 0.59835302855474 0.67047012862026 30.974 3 P 0.24483593824435 0.90164697144526 0.17047012862026 30.974 4 P 0.75516406175565 0.40164697144526 0.32952987137974 30.974 5 P 0.76397386731752 0.59874278116409 0.83993166145452 30.974 6 P 0.23602613268248 0.09874278116409 0.66006833854548 30.974 7 P 0.23602613268248 0.40125721883591 0.16006833854548 30.974 8 P 0.76397386731752 0.90125721883591 0.33993166145452 30.974 9 Ge 0.64395128298796 0.46787853726463 0.02546369061026 72.640 10 Ge 0.35604871701204 0.96787853726463 0.47453630938974 72.640 11 Ge 0.35604871701204 0.53212146273537 0.97453630938974 72.640 12 Ge 0.64395128298796 0.03212146273537 0.52546369061026 72.640 13 Ba 0.47868834081390 0.33746292999832 0.59948761896892 137.327 14 Ba 0.52131165918610 0.83746292999831 0.90051238103108 137.327 15 Ba 0.52131165918610 0.66253707000169 0.40051238103108 137.327 16 Ba 0.47868834081390 0.16253707000168 0.09948761896892 137.327 17 Ba 0.99342409794175 0.14185062109345 0.24006521875909 137.327 18 Ba 0.00657590205825 0.64185062109345 0.25993478124091 137.327 19 Ba 0.00657590205825 0.85814937890655 0.75993478124091 137.327 20 Ba 0.99342409794175 0.35814937890655 0.74006521875909 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.025265944539111 0.000000000000000 0.000000000000000 b 0.000000000000000 9.468760890000000 0.000000000000000 c -4.097735317450174 0.000000000000000 14.336995866935352 Atomic positions (fractional): 1 P 0.37758203087783 0.09835302855474 0.41476493568987 30.974 > 1 2 P 0.87758203087783 0.09835302855474 0.41476493568987 30.974 > 1 3 P 0.37758203087783 0.09835302855474 0.91476493568987 30.974 > 1 4 P 0.87758203087783 0.09835302855474 0.91476493568987 30.974 > 1 5 P 0.12241796912217 0.59835302855474 0.33523506431013 30.974 > 5 6 P 0.62241796912217 0.59835302855474 0.33523506431013 30.974 > 5 7 P 0.12241796912217 0.59835302855474 0.83523506431013 30.974 > 5 8 P 0.62241796912217 0.59835302855474 0.83523506431013 30.974 > 5 9 P 0.12241796912217 0.90164697144526 0.08523506431013 30.974 > 9 10 P 0.62241796912217 0.90164697144526 0.08523506431013 30.974 > 9 11 P 0.12241796912217 0.90164697144526 0.58523506431013 30.974 > 9 12 P 0.62241796912217 0.90164697144526 0.58523506431013 30.974 > 9 13 P 0.37758203087783 0.40164697144526 0.16476493568987 30.974 > 13 14 P 0.87758203087783 0.40164697144526 0.16476493568987 30.974 > 13 15 P 0.37758203087783 0.40164697144526 0.66476493568987 30.974 > 13 16 P 0.87758203087783 0.40164697144526 0.66476493568987 30.974 > 13 17 P 0.38198693365876 0.59874278116409 0.41996583072726 30.974 > 17 18 P 0.88198693365876 0.59874278116409 0.41996583072726 30.974 > 17 19 P 0.38198693365876 0.59874278116409 0.91996583072726 30.974 > 17 20 P 0.88198693365876 0.59874278116409 0.91996583072726 30.974 > 17 21 P 0.11801306634124 0.09874278116409 0.33003416927274 30.974 > 21 22 P 0.61801306634124 0.09874278116409 0.33003416927274 30.974 > 21 23 P 0.11801306634124 0.09874278116409 0.83003416927274 30.974 > 21 24 P 0.61801306634124 0.09874278116409 0.83003416927274 30.974 > 21 25 P 0.11801306634124 0.40125721883591 0.08003416927274 30.974 > 25 26 P 0.61801306634124 0.40125721883591 0.08003416927274 30.974 > 25 27 P 0.11801306634124 0.40125721883591 0.58003416927274 30.974 > 25 28 P 0.61801306634124 0.40125721883591 0.58003416927274 30.974 > 25 29 P 0.38198693365876 0.90125721883591 0.16996583072726 30.974 > 29 30 P 0.88198693365876 0.90125721883591 0.16996583072726 30.974 > 29 31 P 0.38198693365876 0.90125721883591 0.66996583072726 30.974 > 29 32 P 0.88198693365876 0.90125721883591 0.66996583072726 30.974 > 29 33 Ge 0.32197564149398 0.46787853726463 0.01273184530513 72.640 > 33 34 Ge 0.82197564149398 0.46787853726463 0.01273184530513 72.640 > 33 35 Ge 0.32197564149398 0.46787853726463 0.51273184530513 72.640 > 33 36 Ge 0.82197564149398 0.46787853726463 0.51273184530513 72.640 > 33 37 Ge 0.17802435850602 0.96787853726463 0.23726815469487 72.640 > 37 38 Ge 0.67802435850602 0.96787853726463 0.23726815469487 72.640 > 37 39 Ge 0.17802435850602 0.96787853726463 0.73726815469487 72.640 > 37 40 Ge 0.67802435850602 0.96787853726463 0.73726815469487 72.640 > 37 41 Ge 0.17802435850602 0.53212146273537 0.48726815469487 72.640 > 41 42 Ge 0.67802435850602 0.53212146273537 0.48726815469487 72.640 > 41 43 Ge 0.17802435850602 0.53212146273537 0.98726815469487 72.640 > 41 44 Ge 0.67802435850602 0.53212146273537 0.98726815469487 72.640 > 41 45 Ge 0.32197564149398 0.03212146273537 0.26273184530513 72.640 > 45 46 Ge 0.82197564149398 0.03212146273537 0.26273184530513 72.640 > 45 47 Ge 0.32197564149398 0.03212146273537 0.76273184530513 72.640 > 45 48 Ge 0.82197564149398 0.03212146273537 0.76273184530513 72.640 > 45 49 Ba 0.23934417040695 0.33746292999832 0.29974380948446 137.327 > 49 50 Ba 0.73934417040695 0.33746292999832 0.29974380948446 137.327 > 49 51 Ba 0.23934417040695 0.33746292999832 0.79974380948446 137.327 > 49 52 Ba 0.73934417040695 0.33746292999832 0.79974380948446 137.327 > 49 53 Ba 0.26065582959305 0.83746292999831 0.45025619051554 137.327 > 53 54 Ba 0.76065582959305 0.83746292999831 0.45025619051554 137.327 > 53 55 Ba 0.26065582959305 0.83746292999831 0.95025619051554 137.327 > 53 56 Ba 0.76065582959305 0.83746292999831 0.95025619051554 137.327 > 53 57 Ba 0.26065582959305 0.66253707000169 0.20025619051554 137.327 > 57 58 Ba 0.76065582959305 0.66253707000169 0.20025619051554 137.327 > 57 59 Ba 0.26065582959305 0.66253707000169 0.70025619051554 137.327 > 57 60 Ba 0.76065582959305 0.66253707000169 0.70025619051554 137.327 > 57 61 Ba 0.23934417040695 0.16253707000168 0.04974380948446 137.327 > 61 62 Ba 0.73934417040695 0.16253707000168 0.04974380948446 137.327 > 61 63 Ba 0.23934417040695 0.16253707000168 0.54974380948446 137.327 > 61 64 Ba 0.73934417040695 0.16253707000168 0.54974380948446 137.327 > 61 65 Ba 0.49671204897088 0.14185062109345 0.12003260937954 137.327 > 65 66 Ba 0.99671204897088 0.14185062109345 0.12003260937954 137.327 > 65 67 Ba 0.49671204897088 0.14185062109345 0.62003260937954 137.327 > 65 68 Ba 0.99671204897088 0.14185062109345 0.62003260937954 137.327 > 65 69 Ba 0.00328795102912 0.64185062109345 0.12996739062046 137.327 > 69 70 Ba 0.50328795102912 0.64185062109345 0.12996739062046 137.327 > 69 71 Ba 0.00328795102912 0.64185062109345 0.62996739062046 137.327 > 69 72 Ba 0.50328795102912 0.64185062109345 0.62996739062046 137.327 > 69 73 Ba 0.00328795102912 0.85814937890655 0.37996739062046 137.327 > 73 74 Ba 0.50328795102912 0.85814937890655 0.37996739062046 137.327 > 73 75 Ba 0.00328795102912 0.85814937890655 0.87996739062046 137.327 > 73 76 Ba 0.50328795102912 0.85814937890655 0.87996739062046 137.327 > 73 77 Ba 0.49671204897088 0.35814937890655 0.37003260937954 137.327 > 77 78 Ba 0.99671204897088 0.35814937890655 0.37003260937954 137.327 > 77 79 Ba 0.49671204897088 0.35814937890655 0.87003260937954 137.327 > 77 80 Ba 0.99671204897088 0.35814937890655 0.87003260937954 137.327 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 12.6741413 0.0000000 0.5425502 0.0000000 11.6575111 0.0000000 0.5425952 0.0000000 13.2689321 -------------------------- Born effective charges -------------------------- 1 P -2.6826090 -0.0576261 -0.8911100 -0.1431611 -2.6708059 -0.8002285 -0.4285460 -0.2815044 -3.6312041 2 P -2.6826090 0.0576261 -0.8911100 0.1431611 -2.6708059 0.8002285 -0.4285460 0.2815044 -3.6312041 3 P -2.6826090 -0.0576261 -0.8911100 -0.1431611 -2.6708059 -0.8002285 -0.4285460 -0.2815044 -3.6312041 4 P -2.6826090 0.0576261 -0.8911100 0.1431611 -2.6708059 0.8002285 -0.4285460 0.2815044 -3.6312041 5 P -3.3838727 -0.8351409 0.5096607 -0.3178565 -2.7503218 0.1803963 0.0930758 0.2181179 -2.9498003 6 P -3.3838727 0.8351409 0.5096607 0.3178565 -2.7503218 -0.1803963 0.0930758 -0.2181179 -2.9498003 7 P -3.3838727 -0.8351409 0.5096607 -0.3178565 -2.7503218 0.1803963 0.0930758 0.2181179 -2.9498003 8 P -3.3838727 0.8351409 0.5096607 0.3178565 -2.7503218 -0.1803963 0.0930758 -0.2181179 -2.9498003 9 Ge 1.1256434 0.6039349 -0.1296304 -0.0673255 0.2840939 -1.0831757 -0.2374344 -1.0885855 1.8214927 10 Ge 1.1256434 -0.6039349 -0.1296304 0.0673255 0.2840939 1.0831757 -0.2374344 1.0885855 1.8214927 11 Ge 1.1256434 0.6039349 -0.1296304 -0.0673255 0.2840939 -1.0831757 -0.2374344 -1.0885855 1.8214927 12 Ge 1.1256434 -0.6039349 -0.1296304 0.0673255 0.2840939 1.0831757 -0.2374344 1.0885855 1.8214927 13 Ba 0.6695927 0.0543852 -0.3564469 0.1534904 2.5078217 -0.3233710 -0.0286300 0.1054219 1.7579737 14 Ba 0.6695927 -0.0543852 -0.3564469 -0.1534904 2.5078217 0.3233710 -0.0286300 -0.1054219 1.7579737 15 Ba 0.6695927 0.0543852 -0.3564469 0.1534904 2.5078217 -0.3233710 -0.0286300 0.1054219 1.7579737 16 Ba 0.6695927 -0.0543852 -0.3564469 -0.1534904 2.5078217 0.3233710 -0.0286300 -0.1054219 1.7579737 17 Ba 4.2712456 0.3130860 0.8675267 0.0611620 2.6292121 -0.0858523 0.6015346 -0.6427182 3.0015380 18 Ba 4.2712456 -0.3130860 0.8675267 -0.0611620 2.6292121 0.0858523 0.6015346 0.6427182 3.0015380 19 Ba 4.2712456 0.3130860 0.8675267 0.0611620 2.6292121 -0.0858523 0.6015346 -0.6427182 3.0015380 20 Ba 4.2712456 -0.3130860 0.8675267 -0.0611620 2.6292121 0.0858523 0.6015346 0.6427182 3.0015380 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) 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 5 7 ] 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: 0.50, Number of G-points: 297, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/66) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 2.034 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.150 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.471 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.541 ( 0.000 0.000 0.000) 0.000 3.627 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.535 ( 0.000 0.000 0.000) 0.000 4.609 ( 0.000 0.000 0.000) 0.000 4.708 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 5.120 ( 0.000 0.000 0.000) 0.000 5.121 ( 0.000 0.000 0.000) 0.000 5.541 ( 0.000 0.000 0.000) 0.000 5.555 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.619 ( 0.000 0.000 0.000) 0.000 5.938 ( 0.000 0.000 0.000) 0.000 6.181 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.809 ( 0.000 0.000 0.000) 0.000 6.818 ( 0.000 0.000 0.000) 0.000 9.410 ( 0.000 0.000 0.000) 0.000 9.449 ( 0.000 0.000 0.000) 0.000 10.126 ( 0.000 0.000 0.000) 0.000 10.195 ( 0.000 0.000 0.000) 0.000 10.517 ( 0.000 0.000 0.000) 0.000 10.615 ( 0.000 0.000 0.000) 0.000 10.674 ( 0.000 0.000 0.000) 0.000 10.772 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/66) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.495 ( 23.976 0.000 1.801) 24.044 0.521 ( 20.553 0.000 17.229) 26.819 0.828 ( 37.358 0.000 12.808) 39.493 1.647 ( -1.312 0.000 -0.371) 1.363 1.745 ( -0.228 0.000 1.396) 1.414 1.792 ( -5.224 0.000 -3.768) 6.442 1.801 ( -0.761 0.000 1.260) 1.472 1.915 ( 5.788 0.000 3.820) 6.935 2.046 ( -0.006 0.000 -2.014) 2.014 2.086 ( 1.195 0.000 -0.294) 1.230 2.154 ( 3.240 0.000 -4.052) 5.188 2.172 ( 1.236 0.000 3.332) 3.554 2.259 ( -3.166 0.000 -2.737) 4.185 2.287 ( 2.265 0.000 1.897) 2.954 2.438 ( -0.407 0.000 -7.792) 7.802 2.464 ( -2.023 0.000 6.523) 6.829 2.487 ( -1.719 0.000 1.210) 2.102 2.513 ( -0.672 0.000 -0.394) 0.779 2.530 ( -0.785 0.000 0.101) 0.792 2.675 ( -2.445 0.000 -0.060) 2.445 2.835 ( 0.540 0.000 0.422) 0.686 3.076 ( -3.147 0.000 -0.896) 3.272 3.148 ( 0.809 0.000 -4.418) 4.491 3.189 ( -6.066 0.000 1.300) 6.204 3.265 ( 1.950 0.000 -6.484) 6.771 3.391 ( 0.400 0.000 0.244) 0.469 3.394 ( -1.314 0.000 -0.582) 1.437 3.533 ( -1.314 0.000 1.448) 1.956 3.613 ( -1.024 0.000 -0.920) 1.377 3.835 ( -1.316 0.000 -2.166) 2.534 3.882 ( 0.107 0.000 -2.070) 2.073 3.964 ( -1.482 0.000 1.085) 1.836 4.237 ( -11.554 0.000 8.058) 14.086 4.360 ( 0.126 0.000 -0.332) 0.354 4.533 ( -0.688 0.000 0.066) 0.691 4.578 ( -1.924 0.000 -1.235) 2.286 4.732 ( 1.522 0.000 1.586) 2.198 4.841 ( 2.979 0.000 -1.625) 3.393 4.852 ( 2.595 0.000 3.996) 4.765 4.879 ( 1.017 0.000 -1.611) 1.905 5.080 ( -3.308 0.000 -1.693) 3.716 5.178 ( 1.392 0.000 -5.542) 5.714 5.485 ( -2.873 0.000 -0.539) 2.923 5.608 ( 1.729 0.000 1.222) 2.117 5.615 ( -0.770 0.000 1.515) 1.700 5.951 ( -6.236 0.000 9.771) 11.592 5.985 ( 4.822 0.000 -0.420) 4.840 6.331 ( -1.022 0.000 -2.886) 3.062 6.461 ( -1.775 0.000 -0.151) 1.781 6.507 ( 4.017 0.000 -1.719) 4.369 6.824 ( 1.214 0.000 1.343) 1.810 6.832 ( 0.849 0.000 1.239) 1.502 9.422 ( -2.680 0.000 1.057) 2.881 9.870 ( 3.333 0.000 -8.982) 9.580 10.153 ( 2.969 0.000 -1.843) 3.495 10.191 ( -0.422 0.000 0.177) 0.457 10.534 ( 1.175 0.000 1.746) 2.105 10.614 ( 0.057 0.000 -0.255) 0.261 10.672 ( -0.725 0.000 1.307) 1.495 10.765 ( -3.949 0.000 8.083) 8.996 ======================= Grid point 2 (3/66) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 20.626 0.000 1.004) 20.651 0.979 ( 16.879 0.000 14.368) 22.166 1.559 ( 27.811 0.000 8.642) 29.123 1.565 ( -8.375 0.000 -0.146) 8.377 1.618 ( -8.808 0.000 -6.783) 11.117 1.765 ( 1.664 0.000 1.661) 2.351 1.828 ( 4.439 0.000 1.384) 4.650 1.997 ( -1.941 0.000 -1.133) 2.247 2.018 ( -0.707 0.000 2.827) 2.914 2.139 ( 1.488 0.000 2.624) 3.016 2.199 ( 5.348 0.000 -5.466) 7.647 2.224 ( 4.226 0.000 0.673) 4.279 2.243 ( 2.385 0.000 2.146) 3.208 2.357 ( -3.728 0.000 -3.775) 5.305 2.368 ( 3.696 0.000 1.692) 4.065 2.446 ( -2.528 0.000 2.321) 3.432 2.453 ( -2.421 0.000 1.025) 2.629 2.498 ( -1.500 0.000 0.688) 1.650 2.516 ( -0.224 0.000 1.905) 1.918 2.611 ( -3.049 0.000 -1.616) 3.451 2.842 ( 0.032 0.000 -0.014) 0.035 2.989 ( -13.556 0.000 -3.763) 14.069 2.996 ( -3.793 0.000 -1.199) 3.978 3.137 ( 1.143 0.000 -5.684) 5.798 3.281 ( 1.331 0.000 -2.187) 2.560 3.347 ( -2.351 0.000 -0.718) 2.458 3.392 ( -0.602 0.000 0.301) 0.674 3.507 ( -2.233 0.000 2.579) 3.411 3.594 ( 0.238 0.000 -1.632) 1.649 3.801 ( -1.111 0.000 -0.479) 1.210 3.861 ( -1.697 0.000 0.069) 1.698 3.947 ( -0.765 0.000 1.286) 1.496 4.076 ( -5.755 0.000 0.896) 5.825 4.360 ( 0.115 0.000 -0.285) 0.307 4.508 ( -1.276 0.000 -0.985) 1.612 4.542 ( -1.002 0.000 -0.766) 1.262 4.775 ( 1.394 0.000 2.975) 3.286 4.849 ( -0.149 0.000 0.759) 0.774 4.883 ( 1.022 0.000 -3.866) 3.998 4.977 ( 6.614 0.000 -0.247) 6.618 4.992 ( -4.164 0.000 -1.305) 4.364 5.165 ( -0.869 0.000 -1.602) 1.823 5.438 ( -1.640 0.000 -0.193) 1.651 5.611 ( -0.414 0.000 1.615) 1.668 5.637 ( 0.703 0.000 1.005) 1.227 5.872 ( -4.390 0.000 1.448) 4.622 6.108 ( 7.618 0.000 -0.734) 7.653 6.297 ( -1.357 0.000 -0.183) 1.369 6.389 ( -5.476 0.000 0.059) 5.476 6.573 ( 2.973 0.000 -0.880) 3.101 6.857 ( 0.812 0.000 1.186) 1.438 6.865 ( 1.719 0.000 1.261) 2.132 9.375 ( -2.314 0.000 0.935) 2.495 9.888 ( 1.997 0.000 -3.816) 4.307 10.182 ( -0.555 0.000 0.243) 0.606 10.204 ( 2.840 0.000 -1.814) 3.370 10.575 ( 1.648 0.000 2.008) 2.598 10.618 ( 0.324 0.000 0.414) 0.526 10.659 ( -1.179 0.000 0.761) 1.403 10.725 ( -2.908 0.000 2.308) 3.712 ======================= Grid point 3 (4/66) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( -0.000 0.000 -0.000) 0.000 1.306 ( -0.000 0.000 -0.000) 0.000 1.376 ( 0.000 0.000 0.000) 0.000 1.385 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.838 ( -0.000 0.000 -0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.054 ( -0.000 0.000 -0.000) 0.000 2.154 ( 0.000 0.000 -0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.283 ( -0.000 0.000 -0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 -0.000) 0.000 2.389 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 -0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.540 ( 0.000 0.000 -0.000) 0.000 2.611 ( 0.000 0.000 -0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 -0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 3.133 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 -0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.382 ( 0.000 0.000 -0.000) 0.000 3.490 ( 0.000 0.000 -0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 -0.000) 0.000 3.944 ( 0.000 0.000 -0.000) 0.000 4.030 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.530 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.849 ( 0.000 0.000 0.000) 0.000 4.881 ( 0.000 0.000 -0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 -0.000) 0.000 5.134 ( 0.000 0.000 0.000) 0.000 5.421 ( 0.000 0.000 -0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.647 ( 0.000 0.000 -0.000) 0.000 5.827 ( 0.000 0.000 -0.000) 0.000 6.257 ( -0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 -0.000) 0.000 6.282 ( 0.000 0.000 -0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.869 ( 0.000 0.000 -0.000) 0.000 6.888 ( 0.000 0.000 -0.000) 0.000 9.353 ( 0.000 0.000 0.000) 0.000 9.898 ( 0.000 0.000 0.000) 0.000 10.176 ( 0.000 0.000 -0.000) 0.000 10.229 ( 0.000 0.000 -0.000) 0.000 10.604 ( 0.000 0.000 0.000) 0.000 10.629 ( -0.000 0.000 0.000) 0.000 10.642 ( 0.000 0.000 0.000) 0.000 10.696 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/66) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 0.000 18.941 0.000) 18.941 0.533 ( 0.000 24.668 0.000) 24.668 0.809 ( 0.000 36.994 0.000) 36.994 1.487 ( 0.000 -13.797 0.000) 13.797 1.702 ( 0.000 1.457 0.000) 1.457 1.810 ( 0.000 -11.384 0.000) 11.384 1.883 ( 0.000 2.572 0.000) 2.572 1.892 ( 0.000 3.168 0.000) 3.168 1.950 ( 0.000 -1.804 0.000) 1.804 2.037 ( 0.000 0.053 0.000) 0.053 2.134 ( 0.000 1.314 0.000) 1.314 2.177 ( 0.000 -0.378 0.000) 0.378 2.297 ( 0.000 1.972 0.000) 1.972 2.399 ( 0.000 5.535 0.000) 5.535 2.412 ( 0.000 -4.857 0.000) 4.857 2.463 ( 0.000 3.869 0.000) 3.869 2.497 ( 0.000 -0.286 0.000) 0.286 2.514 ( 0.000 -2.140 0.000) 2.140 2.646 ( 0.000 -3.682 0.000) 3.682 2.683 ( 0.000 8.863 0.000) 8.863 2.812 ( 0.000 -1.979 0.000) 1.979 2.952 ( 0.000 -10.141 0.000) 10.141 3.074 ( 0.000 -6.520 0.000) 6.520 3.209 ( 0.000 2.886 0.000) 2.886 3.248 ( 0.000 0.590 0.000) 0.590 3.316 ( 0.000 -6.718 0.000) 6.718 3.398 ( 0.000 -0.347 0.000) 0.347 3.495 ( 0.000 -5.997 0.000) 5.997 3.719 ( 0.000 6.412 0.000) 6.412 3.881 ( 0.000 1.925 0.000) 1.925 3.915 ( 0.000 2.414 0.000) 2.414 3.991 ( 0.000 1.834 0.000) 1.834 4.121 ( 0.000 3.047 0.000) 3.047 4.392 ( 0.000 -2.281 0.000) 2.281 4.582 ( 0.000 4.276 0.000) 4.276 4.615 ( 0.000 0.640 0.000) 0.640 4.709 ( 0.000 -0.864 0.000) 0.864 4.785 ( 0.000 0.413 0.000) 0.413 4.821 ( 0.000 -0.342 0.000) 0.342 5.058 ( 0.000 -5.409 0.000) 5.409 5.151 ( 0.000 2.531 0.000) 2.531 5.323 ( 0.000 -0.781 0.000) 0.781 5.547 ( 0.000 -0.792 0.000) 0.792 5.547 ( 0.000 -0.412 0.000) 0.412 5.574 ( 0.000 0.766 0.000) 0.766 5.620 ( 0.000 -0.102 0.000) 0.102 6.205 ( 0.000 2.164 0.000) 2.164 6.343 ( 0.000 0.116 0.000) 0.116 6.448 ( 0.000 -1.290 0.000) 1.290 6.466 ( 0.000 -0.735 0.000) 0.735 6.808 ( 0.000 -0.090 0.000) 0.090 6.815 ( 0.000 -0.296 0.000) 0.296 9.414 ( 0.000 0.327 0.000) 0.327 9.446 ( 0.000 -0.385 0.000) 0.385 10.131 ( 0.000 0.425 0.000) 0.425 10.186 ( 0.000 -0.777 0.000) 0.777 10.531 ( 0.000 1.349 0.000) 1.349 10.659 ( 0.000 -1.406 0.000) 1.406 10.779 ( 0.000 0.582 0.000) 0.582 10.829 ( 0.000 -0.503 0.000) 0.503 ======================= Grid point 8 (6/66) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 9.683 16.493 16.986) 25.579 0.737 ( 19.611 12.501 8.715) 24.836 1.105 ( 25.314 23.882 2.344) 34.880 1.527 ( 2.842 -9.838 2.867) 10.634 1.705 ( -1.268 -0.456 -0.866) 1.602 1.807 ( -2.173 -9.191 3.713) 10.148 1.849 ( -0.742 1.398 -1.575) 2.233 1.886 ( -1.307 4.103 0.659) 4.356 1.967 ( 2.714 -2.673 -1.346) 4.040 2.056 ( 3.562 -3.777 -6.183) 8.074 2.167 ( 1.540 4.845 2.107) 5.503 2.186 ( 0.339 -2.520 -0.844) 2.679 2.255 ( -1.911 2.221 -0.710) 3.015 2.354 ( -1.448 0.536 -1.258) 1.992 2.438 ( -0.362 -0.691 0.973) 1.247 2.442 ( -1.343 3.183 -0.732) 3.531 2.490 ( -1.909 1.101 2.685) 3.473 2.513 ( -0.395 -0.678 1.317) 1.533 2.631 ( -1.054 -2.440 -1.796) 3.207 2.681 ( -0.423 7.843 0.680) 7.884 2.813 ( -0.273 -2.390 0.824) 2.543 2.922 ( -3.052 -9.938 0.742) 10.423 3.069 ( 1.076 -5.610 -1.477) 5.900 3.209 ( -3.049 0.234 -2.008) 3.658 3.235 ( 0.325 -0.988 -5.012) 5.119 3.320 ( -0.345 -6.952 -0.515) 6.979 3.391 ( -0.505 -0.223 -0.295) 0.626 3.488 ( -1.106 -5.069 1.047) 5.293 3.686 ( -0.765 8.544 -0.119) 8.579 3.857 ( -1.841 1.634 -0.148) 2.466 3.931 ( 0.582 1.013 -1.704) 2.066 3.966 ( -2.377 1.352 0.474) 2.775 4.166 ( -0.904 -0.276 3.318) 3.450 4.370 ( -1.595 -1.373 -0.470) 2.156 4.579 ( -0.658 4.182 -0.247) 4.241 4.630 ( 0.107 2.016 -1.256) 2.377 4.726 ( 1.187 -0.747 1.273) 1.895 4.832 ( 1.201 0.233 -0.250) 1.248 4.841 ( 4.532 -0.869 0.918) 4.705 5.002 ( -5.186 0.419 -4.415) 6.824 5.056 ( -5.105 3.057 1.859) 6.234 5.194 ( -1.258 1.123 -5.138) 5.408 5.491 ( -2.106 0.484 -0.819) 2.310 5.587 ( 0.976 -1.777 0.881) 2.211 5.619 ( 0.105 0.415 1.397) 1.461 5.763 ( 6.421 -6.654 3.990) 10.071 6.141 ( -3.571 5.746 1.596) 6.950 6.345 ( -0.946 0.969 -1.407) 1.952 6.449 ( -1.236 -1.544 -0.866) 2.159 6.466 ( 2.130 -2.588 -0.135) 3.355 6.823 ( 1.117 -0.116 1.291) 1.711 6.826 ( 0.831 -0.327 1.691) 1.912 9.429 ( -1.759 0.601 0.995) 2.108 9.628 ( 11.662 -10.527 -0.151) 15.711 10.152 ( 2.503 -0.096 -1.934) 3.165 10.181 ( -0.536 -0.728 0.437) 1.004 10.548 ( 1.236 1.281 1.225) 2.161 10.660 ( -0.420 -1.110 1.411) 1.844 10.726 ( -2.517 3.743 -7.520) 8.769 10.774 ( -4.682 0.722 8.268) 9.529 ======================= Grid point 9 (7/66) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 13.247 7.565 12.849) 19.945 1.149 ( 17.398 10.747 5.758) 21.245 1.531 ( -5.558 -0.543 -2.734) 6.218 1.624 ( 14.758 3.902 4.591) 15.941 1.679 ( 1.067 -1.364 -3.107) 3.557 1.734 ( 1.238 5.419 1.278) 5.704 1.861 ( -0.101 -4.235 5.914) 7.275 1.903 ( 2.181 -2.176 3.534) 4.688 2.027 ( 3.636 -2.550 -2.175) 4.945 2.052 ( -0.653 -6.739 -7.547) 10.139 2.166 ( 0.068 4.587 -1.203) 4.742 2.224 ( 3.470 -2.874 1.802) 4.853 2.272 ( 2.473 1.202 1.107) 2.964 2.350 ( 1.057 -1.716 -1.156) 2.323 2.388 ( -3.787 0.691 -0.688) 3.911 2.425 ( 0.038 3.729 -0.413) 3.752 2.468 ( -2.225 2.303 3.769) 4.945 2.517 ( -0.166 0.779 3.668) 3.753 2.586 ( -2.083 -1.512 -2.036) 3.282 2.675 ( -0.605 6.726 0.555) 6.776 2.808 ( -1.305 -3.183 1.822) 3.893 2.847 ( -4.238 -6.049 -1.173) 7.478 3.070 ( -7.415 2.010 -3.575) 8.474 3.097 ( 0.807 -5.068 -3.292) 6.097 3.184 ( -2.055 -5.266 -4.539) 7.250 3.304 ( 0.234 -4.700 -0.530) 4.735 3.372 ( -1.454 -0.567 -0.292) 1.588 3.467 ( -1.387 -3.077 0.839) 3.478 3.691 ( 0.688 7.540 0.064) 7.571 3.821 ( -1.450 1.641 -0.075) 2.191 3.917 ( -1.683 3.088 -0.035) 3.517 3.932 ( -0.672 -1.246 0.485) 1.496 4.112 ( -3.698 3.211 0.473) 4.920 4.349 ( -0.340 -1.334 -0.268) 1.402 4.550 ( -1.428 3.737 -1.357) 4.225 4.598 ( -1.685 4.206 -1.130) 4.670 4.761 ( 1.169 -1.115 2.570) 3.035 4.860 ( 1.348 1.122 0.300) 1.779 4.872 ( -0.850 -2.149 -3.816) 4.461 4.980 ( -0.049 -0.958 -0.149) 0.971 4.998 ( 1.895 2.396 -0.282) 3.068 5.157 ( -1.452 -0.805 -1.383) 2.160 5.454 ( -1.236 1.239 -0.345) 1.783 5.605 ( 0.365 -2.727 0.757) 2.854 5.628 ( -0.002 1.666 1.348) 2.143 5.835 ( 0.172 -3.042 0.907) 3.179 6.144 ( 3.715 3.234 -0.330) 4.936 6.311 ( -1.671 1.230 -0.016) 2.075 6.381 ( -4.941 -0.941 -0.205) 5.034 6.519 ( 2.511 -4.627 -0.580) 5.296 6.854 ( 0.978 -0.186 1.260) 1.606 6.863 ( 1.581 -0.207 1.399) 2.121 9.399 ( -1.555 2.272 0.893) 2.894 9.772 ( 4.372 -8.626 -1.508) 9.787 10.170 ( -0.330 -0.789 0.028) 0.855 10.198 ( 2.408 -0.718 -1.476) 2.914 10.587 ( 1.767 1.112 1.305) 2.462 10.655 ( -1.310 0.241 2.281) 2.642 10.665 ( -0.686 2.345 -2.404) 3.427 10.727 ( -3.114 0.174 2.352) 3.906 ======================= Grid point 10 (8/66) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -0.000 1.375 -0.000) 1.375 1.307 ( 0.000 4.887 0.000) 4.887 1.480 ( -0.000 6.505 -0.000) 6.505 1.488 ( 0.000 9.082 0.000) 9.082 1.716 ( 0.000 -5.309 0.000) 5.309 1.846 ( 0.000 -3.419 0.000) 3.419 1.932 ( 0.000 7.157 -0.000) 7.157 1.960 ( 0.000 -3.656 0.000) 3.656 1.990 ( 0.000 -8.306 -0.000) 8.306 2.096 ( 0.000 -11.404 0.000) 11.404 2.180 ( 0.000 5.668 0.000) 5.668 2.292 ( 0.000 -1.147 0.000) 1.147 2.321 ( 0.000 1.376 0.000) 1.376 2.338 ( 0.000 -0.947 0.000) 0.947 2.339 ( -0.000 -0.577 -0.000) 0.577 2.429 ( 0.000 5.328 -0.000) 5.328 2.455 ( 0.000 2.474 0.000) 2.474 2.531 ( 0.000 -0.946 -0.000) 0.946 2.590 ( -0.000 -0.408 -0.000) 0.408 2.653 ( 0.000 0.508 0.000) 0.508 2.730 ( 0.000 7.368 0.000) 7.368 2.812 ( 0.000 -2.808 -0.000) 2.808 2.950 ( 0.000 0.326 0.000) 0.326 3.091 ( 0.000 -3.907 0.000) 3.907 3.156 ( 0.000 -8.975 0.000) 8.975 3.325 ( 0.000 -5.071 -0.000) 5.071 3.337 ( 0.000 1.381 -0.000) 1.381 3.454 ( 0.000 -2.328 -0.000) 2.328 3.700 ( 0.000 6.942 -0.000) 6.942 3.807 ( 0.000 1.724 0.000) 1.724 3.896 ( 0.000 3.279 -0.000) 3.279 3.928 ( 0.000 -1.270 -0.000) 1.270 4.075 ( 0.000 4.113 0.000) 4.113 4.346 ( 0.000 -1.501 0.000) 1.501 4.529 ( 0.000 3.491 0.000) 3.491 4.576 ( 0.000 3.905 -0.000) 3.905 4.788 ( 0.000 -1.364 0.000) 1.364 4.842 ( 0.000 -2.660 -0.000) 2.660 4.878 ( 0.000 1.566 0.000) 1.566 4.952 ( 0.000 1.254 0.000) 1.254 5.062 ( 0.000 -0.291 -0.000) 0.291 5.123 ( 0.000 -0.993 0.000) 0.993 5.440 ( 0.000 1.538 -0.000) 1.538 5.610 ( 0.000 -3.007 -0.000) 3.007 5.633 ( 0.000 2.039 0.000) 2.039 5.829 ( 0.000 -0.405 -0.000) 0.405 6.237 ( 0.000 -0.345 -0.000) 0.345 6.264 ( 0.000 0.617 0.000) 0.617 6.308 ( 0.000 1.072 -0.000) 1.072 6.543 ( 0.000 -5.076 0.000) 5.076 6.868 ( 0.000 -0.046 -0.000) 0.046 6.885 ( 0.000 -0.294 0.000) 0.294 9.385 ( 0.000 3.000 0.000) 3.000 9.808 ( 0.000 -7.445 0.000) 7.445 10.166 ( 0.000 -0.646 -0.000) 0.646 10.220 ( 0.000 -1.023 -0.000) 1.023 10.615 ( 0.000 1.063 0.000) 1.063 10.645 ( 0.000 1.261 0.000) 1.261 10.656 ( 0.000 0.894 -0.000) 0.894 10.696 ( 0.000 -0.067 0.000) 0.067 ======================= Grid point 14 (9/66) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 17.958 0.000) 17.958 1.031 ( 0.000 22.272 0.000) 22.272 1.157 ( 0.000 -15.814 0.000) 15.814 1.455 ( 0.000 -12.328 0.000) 12.328 1.557 ( 0.000 22.451 0.000) 22.451 1.750 ( 0.000 2.698 0.000) 2.698 1.872 ( 0.000 -2.334 0.000) 2.334 1.951 ( 0.000 3.503 0.000) 3.503 1.997 ( 0.000 3.939 0.000) 3.939 2.011 ( 0.000 -3.933 0.000) 3.933 2.055 ( 0.000 -4.838 0.000) 4.838 2.190 ( 0.000 -15.922 0.000) 15.922 2.283 ( 0.000 6.672 0.000) 6.672 2.412 ( 0.000 7.843 0.000) 7.843 2.420 ( 0.000 -6.010 0.000) 6.010 2.477 ( 0.000 2.740 0.000) 2.740 2.489 ( 0.000 -0.798 0.000) 0.798 2.576 ( 0.000 4.620 0.000) 4.620 2.599 ( 0.000 -2.538 0.000) 2.538 2.662 ( 0.000 -9.145 0.000) 9.145 2.805 ( 0.000 0.843 0.000) 0.843 2.815 ( 0.000 -2.106 0.000) 2.106 3.013 ( 0.000 3.366 0.000) 3.366 3.152 ( 0.000 -7.813 0.000) 7.813 3.248 ( 0.000 0.919 0.000) 0.919 3.254 ( 0.000 0.119 0.000) 0.119 3.395 ( 0.000 0.230 0.000) 0.230 3.417 ( 0.000 -2.077 0.000) 2.077 3.842 ( 0.000 4.487 0.000) 4.487 3.906 ( 0.000 -1.883 0.000) 1.883 3.939 ( 0.000 3.482 0.000) 3.482 4.002 ( 0.000 -1.639 0.000) 1.639 4.219 ( 0.000 5.375 0.000) 5.375 4.323 ( 0.000 -4.246 0.000) 4.246 4.637 ( 0.000 1.352 0.000) 1.352 4.661 ( 0.000 -0.049 0.000) 0.049 4.733 ( 0.000 5.897 0.000) 5.897 4.799 ( 0.000 1.070 0.000) 1.070 4.808 ( 0.000 -0.932 0.000) 0.932 4.908 ( 0.000 -8.115 0.000) 8.115 5.220 ( 0.000 3.602 0.000) 3.602 5.288 ( 0.000 -2.558 0.000) 2.558 5.536 ( 0.000 -0.129 0.000) 0.129 5.539 ( 0.000 -0.354 0.000) 0.354 5.593 ( 0.000 0.948 0.000) 0.948 5.611 ( 0.000 -0.695 0.000) 0.695 6.264 ( 0.000 3.214 0.000) 3.214 6.326 ( 0.000 -2.126 0.000) 2.126 6.430 ( 0.000 0.069 0.000) 0.069 6.446 ( 0.000 -1.046 0.000) 1.046 6.807 ( 0.000 -0.018 0.000) 0.018 6.809 ( 0.000 -0.211 0.000) 0.211 9.423 ( 0.000 0.550 0.000) 0.550 9.435 ( 0.000 -0.587 0.000) 0.587 10.144 ( 0.000 0.864 0.000) 0.864 10.166 ( 0.000 -1.081 0.000) 1.081 10.570 ( 0.000 2.217 0.000) 2.217 10.619 ( 0.000 -2.250 0.000) 2.250 10.795 ( 0.000 0.895 0.000) 0.895 10.814 ( 0.000 -0.847 0.000) 0.847 ======================= Grid point 15 (10/66) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 13.108 13.306 12.408) 22.424 1.084 ( 3.128 18.371 9.180) 20.774 1.280 ( 8.839 -11.814 7.037) 16.347 1.481 ( 0.107 -16.213 6.601) 17.506 1.669 ( 10.909 23.377 -0.928) 25.814 1.747 ( -0.081 3.388 -4.184) 5.384 1.867 ( 0.751 -3.540 -4.371) 5.674 1.930 ( 0.123 3.818 -3.613) 5.258 1.975 ( -1.044 1.242 -1.386) 2.134 2.008 ( 0.306 -0.714 -2.915) 3.016 2.091 ( 0.508 -4.078 3.561) 5.438 2.177 ( 0.356 -13.190 -0.148) 13.195 2.304 ( 1.150 3.005 -0.227) 3.225 2.368 ( -1.035 4.114 -4.194) 5.965 2.420 ( -0.903 -1.729 1.212) 2.297 2.448 ( -1.344 0.431 -0.814) 1.629 2.514 ( 0.098 1.852 2.636) 3.223 2.573 ( -0.176 3.723 0.415) 3.750 2.612 ( 0.051 -0.587 0.891) 1.068 2.646 ( -2.633 -6.876 4.178) 8.465 2.789 ( -1.070 -2.587 -1.924) 3.397 2.808 ( -0.243 -1.741 -0.283) 1.781 3.004 ( -0.679 3.594 0.535) 3.696 3.144 ( -1.067 -7.540 0.122) 7.616 3.224 ( -2.159 0.263 -3.202) 3.871 3.230 ( -0.946 -0.232 -4.505) 4.609 3.392 ( -0.457 0.472 0.305) 0.724 3.418 ( -0.232 -2.110 0.717) 2.241 3.833 ( -0.807 4.765 0.624) 4.873 3.892 ( -1.899 -0.313 1.836) 2.660 3.927 ( -0.350 1.488 -2.569) 2.989 3.976 ( -1.868 -1.374 -0.842) 2.467 4.223 ( -0.426 4.335 0.721) 4.415 4.313 ( -0.846 -3.762 -0.127) 3.858 4.667 ( 2.178 1.755 -0.395) 2.825 4.689 ( 1.234 3.321 -0.259) 3.552 4.712 ( -0.947 1.772 -0.116) 2.013 4.807 ( 0.599 -2.692 0.040) 2.758 4.843 ( 2.488 0.875 0.041) 2.638 4.903 ( 0.562 -5.354 -0.821) 5.446 5.159 ( -5.444 3.645 -0.713) 6.591 5.204 ( -4.192 -0.638 -3.045) 5.221 5.506 ( -1.067 1.066 -1.083) 1.857 5.541 ( -0.261 -2.202 -0.247) 2.231 5.639 ( 2.335 1.405 1.312) 3.024 5.677 ( 4.635 -2.396 1.910) 5.556 6.248 ( -1.207 4.789 0.033) 4.938 6.339 ( 0.952 -2.935 -0.738) 3.172 6.408 ( -2.031 -0.038 -0.175) 2.039 6.431 ( -1.521 -1.448 0.134) 2.104 6.821 ( 0.916 -0.065 1.430) 1.700 6.821 ( 0.948 -0.120 1.804) 2.041 9.449 ( 0.981 1.435 0.855) 1.937 9.497 ( 5.671 -3.402 0.773) 6.658 10.153 ( 1.161 0.264 -1.232) 1.714 10.164 ( 0.057 -0.749 -0.306) 0.811 10.584 ( 1.013 2.011 1.040) 2.480 10.627 ( 0.396 -1.905 1.105) 2.238 10.767 ( -1.999 1.058 -2.574) 3.426 10.781 ( -3.333 -0.250 2.375) 4.100 ======================= Grid point 16 (11/66) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 5.156 12.947 13.081) 19.113 1.346 ( 14.174 7.207 9.117) 18.329 1.477 ( 1.934 -5.926 3.175) 6.995 1.541 ( 4.841 -10.682 9.837) 15.307 1.696 ( -0.594 3.055 -5.686) 6.482 1.828 ( 0.505 4.056 -5.810) 7.104 1.849 ( -0.923 -2.372 -4.147) 4.866 1.904 ( -1.170 5.270 -1.204) 5.531 1.985 ( 1.013 -2.017 -3.927) 4.530 2.009 ( 4.989 1.724 0.260) 5.285 2.095 ( 0.793 -2.299 1.651) 2.939 2.239 ( 3.981 -5.806 2.213) 7.379 2.315 ( 1.269 3.819 -0.719) 4.088 2.353 ( 1.142 1.708 -2.987) 3.625 2.409 ( -0.854 1.333 0.125) 1.588 2.442 ( 1.293 -1.368 0.567) 1.966 2.526 ( -0.423 2.489 3.006) 3.926 2.556 ( -1.378 3.955 -0.466) 4.215 2.598 ( -2.372 -3.986 2.557) 5.296 2.630 ( -0.895 1.933 5.290) 5.703 2.750 ( -1.505 -4.014 -2.346) 4.887 2.806 ( 0.253 -4.657 -0.035) 4.664 2.999 ( -0.297 2.060 0.121) 2.085 3.094 ( -3.472 -4.476 -3.527) 6.674 3.115 ( -5.927 2.464 -5.043) 8.163 3.193 ( -0.234 -4.859 -2.195) 5.337 3.380 ( -0.707 1.100 -0.023) 1.308 3.414 ( -0.455 -2.020 0.305) 2.093 3.823 ( -0.636 4.216 0.791) 4.337 3.869 ( -1.118 1.610 2.003) 2.803 3.902 ( -0.733 -0.419 -2.136) 2.297 3.939 ( -1.181 -1.019 -0.763) 1.736 4.203 ( -1.472 4.892 0.244) 5.115 4.296 ( -0.621 -3.633 -0.055) 3.687 4.651 ( -2.211 5.258 -1.126) 5.814 4.679 ( -0.703 3.027 -0.875) 3.229 4.735 ( 0.772 -1.265 1.545) 2.141 4.786 ( -0.707 -5.273 -4.084) 6.707 4.896 ( 2.485 2.227 0.622) 3.394 4.947 ( 2.607 -2.243 0.492) 3.474 5.069 ( -2.312 3.568 -0.538) 4.286 5.129 ( -2.588 -1.977 -0.983) 3.402 5.485 ( -0.564 1.881 -0.325) 1.990 5.538 ( 0.001 -3.115 0.178) 3.120 5.684 ( 1.524 3.403 0.742) 3.802 5.761 ( 2.755 -3.742 0.582) 4.683 6.235 ( 0.455 5.126 -0.467) 5.167 6.334 ( -1.361 -2.521 -0.443) 2.899 6.351 ( -3.270 1.160 -0.086) 3.471 6.413 ( -0.013 -4.393 0.180) 4.396 6.853 ( 1.181 0.114 1.396) 1.832 6.857 ( 1.380 -0.278 1.459) 2.027 9.472 ( 0.658 4.671 0.730) 4.773 9.597 ( 3.615 -7.248 0.237) 8.103 10.162 ( 0.292 0.189 -0.518) 0.624 10.177 ( 1.351 -1.064 -0.941) 1.961 10.616 ( 1.558 1.507 0.970) 2.374 10.644 ( 0.667 -0.963 1.025) 1.557 10.708 ( -2.426 1.382 -1.002) 2.966 10.727 ( -3.083 -0.391 1.177) 3.323 ======================= Grid point 17 (12/66) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 0.000 5.292 0.000) 5.292 1.423 ( 0.000 3.559 -0.000) 3.559 1.592 ( -0.000 3.931 -0.000) 3.931 1.615 ( 0.000 -1.725 0.000) 1.725 1.732 ( 0.000 8.065 0.000) 8.065 1.745 ( 0.000 -7.090 -0.000) 7.090 1.778 ( 0.000 -4.201 -0.000) 4.201 1.888 ( 0.000 1.376 0.000) 1.376 1.976 ( 0.000 -3.582 -0.000) 3.582 2.040 ( 0.000 -10.398 0.000) 10.398 2.154 ( 0.000 7.888 -0.000) 7.888 2.294 ( 0.000 -3.845 0.000) 3.845 2.356 ( 0.000 1.382 0.000) 1.382 2.357 ( -0.000 1.974 -0.000) 1.974 2.392 ( 0.000 4.690 -0.000) 4.690 2.485 ( -0.000 -3.607 -0.000) 3.607 2.495 ( 0.000 3.280 0.000) 3.280 2.557 ( 0.000 6.725 -0.000) 6.725 2.573 ( 0.000 -4.636 0.000) 4.636 2.660 ( 0.000 6.469 0.000) 6.469 2.718 ( 0.000 -6.207 -0.000) 6.207 2.818 ( 0.000 -6.005 0.000) 6.005 2.969 ( -0.000 1.575 0.000) 1.575 3.011 ( 0.000 -0.347 -0.000) 0.347 3.047 ( 0.000 1.346 0.000) 1.346 3.189 ( 0.000 -7.484 -0.000) 7.484 3.371 ( 0.000 1.702 -0.000) 1.702 3.409 ( 0.000 -1.909 -0.000) 1.909 3.819 ( 0.000 3.878 0.000) 3.878 3.869 ( 0.000 3.841 -0.000) 3.841 3.884 ( 0.000 -2.545 0.000) 2.545 3.925 ( 0.000 -0.930 -0.000) 0.930 4.186 ( 0.000 5.664 0.000) 5.664 4.290 ( 0.000 -3.870 0.000) 3.870 4.623 ( 0.000 4.905 0.000) 4.905 4.662 ( 0.000 3.071 0.000) 3.071 4.753 ( 0.000 -1.921 0.000) 1.921 4.760 ( 0.000 -4.115 -0.000) 4.115 4.928 ( 0.000 2.701 0.000) 2.701 4.969 ( 0.000 -0.472 0.000) 0.472 5.060 ( 0.000 0.694 0.000) 0.694 5.093 ( 0.000 -1.830 -0.000) 1.830 5.479 ( 0.000 2.259 -0.000) 2.259 5.540 ( 0.000 -3.349 0.000) 3.349 5.702 ( 0.000 4.200 -0.000) 4.200 5.788 ( 0.000 -3.442 -0.000) 3.442 6.264 ( 0.000 2.187 -0.000) 2.187 6.278 ( -0.000 0.513 0.000) 0.513 6.327 ( 0.000 1.580 -0.000) 1.580 6.416 ( 0.000 -6.113 0.000) 6.113 6.870 ( 0.000 0.238 -0.000) 0.238 6.877 ( 0.000 -0.392 0.000) 0.392 9.480 ( 0.000 5.983 0.000) 5.983 9.633 ( 0.000 -8.251 -0.000) 8.251 10.164 ( 0.000 0.606 -0.000) 0.606 10.189 ( 0.000 -1.601 -0.000) 1.601 10.643 ( 0.000 1.409 0.000) 1.409 10.663 ( 0.000 -0.334 0.000) 0.334 10.671 ( 0.000 1.092 -0.000) 1.092 10.689 ( 0.000 -0.591 0.000) 0.591 ======================= Grid point 35 (13/66) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 1.977 0.000 19.590) 19.690 0.428 ( -3.696 0.000 21.167) 21.487 0.884 ( 7.042 0.000 43.157) 43.727 1.659 ( -1.764 0.000 -2.600) 3.142 1.751 ( 1.740 0.000 0.160) 1.747 1.830 ( -0.122 0.000 -3.703) 3.705 1.831 ( 2.315 0.000 6.166) 6.587 1.916 ( 0.570 0.000 4.814) 4.848 1.981 ( -5.916 0.000 -3.265) 6.758 2.070 ( 1.133 0.000 -1.289) 1.716 2.130 ( 2.778 0.000 -3.356) 4.356 2.173 ( -5.287 0.000 1.788) 5.581 2.245 ( -0.760 0.000 -4.810) 4.869 2.265 ( 1.856 0.000 0.295) 1.879 2.323 ( 1.742 0.000 -4.871) 5.173 2.492 ( 1.698 0.000 -0.750) 1.856 2.505 ( -0.335 0.000 -0.663) 0.743 2.524 ( 0.332 0.000 -2.714) 2.735 2.623 ( -3.050 0.000 6.940) 7.580 2.759 ( -0.838 0.000 4.553) 4.629 2.801 ( 1.188 0.000 -2.257) 2.550 3.063 ( 1.590 0.000 -3.539) 3.880 3.090 ( -0.736 0.000 -3.552) 3.627 3.111 ( -1.814 0.000 -1.855) 2.595 3.263 ( -0.974 0.000 0.786) 1.251 3.379 ( 0.478 0.000 -0.638) 0.797 3.394 ( -0.148 0.000 -0.738) 0.752 3.515 ( 0.979 0.000 -2.805) 2.972 3.617 ( 0.247 0.000 -0.840) 0.876 3.824 ( -1.088 0.000 0.728) 1.310 3.898 ( -0.121 0.000 3.138) 3.141 3.978 ( 1.005 0.000 -0.061) 1.007 4.342 ( 9.183 0.000 -3.384) 9.786 4.346 ( -0.020 0.000 -1.337) 1.337 4.541 ( 0.143 0.000 0.482) 0.503 4.604 ( -1.817 0.000 -0.318) 1.845 4.733 ( 0.958 0.000 2.000) 2.218 4.749 ( 1.211 0.000 -2.711) 2.969 4.862 ( -1.163 0.000 -1.012) 1.542 4.888 ( 2.196 0.000 -0.250) 2.210 5.103 ( -1.114 0.000 -1.026) 1.515 5.212 ( -11.273 0.000 1.358) 11.354 5.537 ( -2.495 0.000 -0.944) 2.668 5.576 ( 2.779 0.000 1.719) 3.268 5.600 ( 4.101 0.000 -2.065) 4.592 5.768 ( 21.743 0.000 -0.905) 21.762 5.948 ( -0.682 0.000 1.000) 1.210 6.198 ( -3.787 0.000 -2.477) 4.525 6.454 ( -0.030 0.000 -0.913) 0.913 6.462 ( 0.207 0.000 -1.104) 1.123 6.815 ( 1.304 0.000 0.501) 1.397 6.832 ( 0.409 0.000 1.179) 1.248 9.378 ( 5.143 0.000 -3.666) 6.316 9.415 ( 2.021 0.000 -3.231) 3.811 10.129 ( -1.861 0.000 0.248) 1.877 10.203 ( 0.182 0.000 0.651) 0.676 10.556 ( 0.332 0.000 3.559) 3.574 10.586 ( 0.068 0.000 0.056) 0.088 10.786 ( -1.345 0.000 7.762) 7.877 11.328 ( -8.697 0.000 -2.107) 8.949 ======================= Grid point 36 (14/66) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 14.270 0.000 13.962) 19.964 0.837 ( 22.596 0.000 13.361) 26.251 1.346 ( 15.853 0.000 32.245) 35.931 1.640 ( 0.793 0.000 -1.173) 1.416 1.741 ( -5.114 0.000 -0.123) 5.115 1.792 ( -3.156 0.000 2.822) 4.233 1.830 ( -3.202 0.000 1.793) 3.670 1.940 ( 7.286 0.000 -7.238) 10.271 2.012 ( 3.530 0.000 3.575) 5.024 2.059 ( -4.516 0.000 -1.366) 4.718 2.106 ( 1.265 0.000 -2.479) 2.783 2.136 ( 1.551 0.000 -6.959) 7.130 2.240 ( 1.711 0.000 2.150) 2.747 2.313 ( -0.115 0.000 -4.610) 4.612 2.334 ( 3.695 0.000 2.121) 4.260 2.484 ( -0.738 0.000 -3.170) 3.254 2.503 ( -1.304 0.000 0.067) 1.306 2.532 ( 1.343 0.000 1.387) 1.931 2.584 ( -3.485 0.000 5.289) 6.334 2.738 ( -4.295 0.000 5.005) 6.595 2.813 ( 0.912 0.000 -2.464) 2.627 3.023 ( -3.254 0.000 -5.492) 6.384 3.067 ( -1.531 0.000 -6.851) 7.020 3.083 ( -0.143 0.000 0.381) 0.407 3.230 ( -1.020 0.000 -1.016) 1.440 3.370 ( -1.658 0.000 -1.409) 2.176 3.392 ( 0.861 0.000 -0.388) 0.944 3.514 ( 1.318 0.000 -3.736) 3.962 3.597 ( -2.310 0.000 0.170) 2.317 3.830 ( 0.044 0.000 1.651) 1.651 3.903 ( -1.147 0.000 2.188) 2.470 3.983 ( -0.459 0.000 0.881) 0.993 4.247 ( -10.112 0.000 -4.117) 10.918 4.340 ( 0.349 0.000 -1.593) 1.630 4.533 ( -1.211 0.000 0.522) 1.318 4.562 ( -1.741 0.000 -0.293) 1.766 4.779 ( 2.339 0.000 2.270) 3.259 4.797 ( 4.799 0.000 -2.413) 5.371 4.827 ( -1.297 0.000 -3.429) 3.666 4.892 ( 0.321 0.000 -0.140) 0.350 5.053 ( -3.139 0.000 -0.081) 3.140 5.163 ( 0.157 0.000 2.319) 2.324 5.480 ( -2.624 0.000 -0.262) 2.637 5.623 ( 0.198 0.000 -0.899) 0.921 5.630 ( 1.594 0.000 1.018) 1.891 5.962 ( -1.977 0.000 -5.980) 6.298 5.985 ( 3.991 0.000 0.432) 4.014 6.217 ( 7.326 0.000 -4.173) 8.431 6.447 ( -1.442 0.000 -1.124) 1.828 6.464 ( 1.895 0.000 -2.071) 2.807 6.848 ( 1.528 0.000 0.918) 1.783 6.848 ( 0.683 0.000 0.617) 0.921 9.407 ( -1.045 0.000 -2.529) 2.736 9.547 ( 11.923 0.000 -12.620) 17.362 10.125 ( 1.592 0.000 -0.712) 1.744 10.205 ( -0.386 0.000 0.655) 0.760 10.599 ( 1.051 0.000 0.597) 1.209 10.604 ( 1.834 0.000 4.539) 4.895 10.785 ( -3.252 0.000 7.530) 8.202 11.043 ( -15.420 0.000 8.219) 17.474 ======================= Grid point 37 (15/66) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 15.811 0.000 8.224) 17.822 1.289 ( 15.335 0.000 13.526) 20.448 1.509 ( -11.673 0.000 -0.384) 11.679 1.590 ( -8.147 0.000 2.392) 8.491 1.777 ( 2.088 0.000 2.253) 3.072 1.824 ( 7.714 0.000 10.084) 12.696 1.839 ( 4.859 0.000 -0.898) 4.941 1.979 ( -0.178 0.000 -2.630) 2.636 1.985 ( -3.133 0.000 -4.435) 5.430 2.082 ( 5.127 0.000 -2.942) 5.911 2.158 ( 8.365 0.000 1.399) 8.481 2.191 ( 3.554 0.000 -3.670) 5.109 2.265 ( -1.322 0.000 -3.819) 4.041 2.309 ( 3.582 0.000 2.471) 4.351 2.391 ( 0.945 0.000 -0.614) 1.127 2.438 ( -3.764 0.000 -1.595) 4.088 2.461 ( 0.496 0.000 -3.599) 3.633 2.541 ( -5.079 0.000 4.690) 6.913 2.598 ( 3.583 0.000 5.988) 6.978 2.649 ( -7.253 0.000 4.128) 8.345 2.808 ( 0.776 0.000 -3.334) 3.423 2.879 ( -12.556 0.000 -5.328) 13.640 2.939 ( -1.792 0.000 -2.883) 3.394 3.118 ( 2.843 0.000 2.127) 3.551 3.241 ( 2.179 0.000 -1.619) 2.715 3.328 ( -1.336 0.000 -1.181) 1.783 3.401 ( 0.069 0.000 0.071) 0.099 3.521 ( -0.259 0.000 -5.096) 5.102 3.546 ( -1.175 0.000 1.982) 2.305 3.833 ( -1.226 0.000 2.589) 2.865 3.875 ( -2.301 0.000 1.234) 2.611 3.973 ( -1.245 0.000 1.180) 1.715 4.070 ( -4.955 0.000 -1.332) 5.131 4.343 ( 0.691 0.000 -1.440) 1.597 4.513 ( -1.050 0.000 1.779) 2.066 4.540 ( -0.550 0.000 0.605) 0.817 4.778 ( -0.971 0.000 -4.984) 5.078 4.836 ( 0.358 0.000 -1.932) 1.965 4.847 ( 3.253 0.000 2.392) 4.038 4.962 ( 6.426 0.000 -1.165) 6.531 4.997 ( -2.902 0.000 2.076) 3.568 5.167 ( -1.036 0.000 1.333) 1.688 5.438 ( -1.456 0.000 0.149) 1.463 5.610 ( -0.678 0.000 -1.801) 1.924 5.648 ( 0.009 0.000 0.095) 0.095 5.861 ( -3.883 0.000 -2.035) 4.384 6.098 ( 7.128 0.000 -0.220) 7.132 6.281 ( 1.008 0.000 -1.211) 1.575 6.384 ( -4.527 0.000 -0.465) 4.550 6.509 ( 4.166 0.000 -4.887) 6.422 6.858 ( 0.156 0.000 -0.855) 0.869 6.876 ( 0.823 0.000 -0.169) 0.840 9.360 ( -1.856 0.000 -2.219) 2.893 9.671 ( 8.316 0.000 -12.913) 15.359 10.171 ( 3.242 0.000 -1.135) 3.435 10.197 ( -0.613 0.000 0.449) 0.760 10.631 ( 1.423 0.000 1.688) 2.207 10.668 ( 1.646 0.000 5.809) 6.037 10.744 ( -4.661 0.000 6.306) 7.842 10.843 ( -9.939 0.000 6.437) 11.842 ======================= Grid point 38 (16/66) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -16.714 0.000 -0.116) 16.714 1.322 ( -4.135 0.000 6.421) 7.637 1.406 ( 0.758 0.000 2.910) 3.008 1.596 ( 8.485 0.000 12.173) 14.839 1.752 ( -2.488 0.000 -1.345) 2.828 1.898 ( -2.253 0.000 -3.904) 4.508 1.910 ( -4.213 0.000 4.087) 5.870 1.917 ( 0.632 0.000 -2.600) 2.676 1.994 ( -0.643 0.000 -4.322) 4.369 2.091 ( -0.759 0.000 -3.382) 3.467 2.188 ( 2.789 0.000 -6.995) 7.531 2.260 ( 1.349 0.000 -1.481) 2.003 2.279 ( -2.964 0.000 -1.969) 3.558 2.347 ( -5.589 0.000 -1.229) 5.723 2.395 ( -0.270 0.000 -4.237) 4.246 2.412 ( 4.339 0.000 3.464) 5.552 2.435 ( 2.258 0.000 -0.843) 2.411 2.446 ( -3.670 0.000 0.187) 3.675 2.553 ( -3.432 0.000 4.243) 5.457 2.654 ( -4.046 0.000 1.455) 4.300 2.786 ( 10.296 0.000 5.980) 11.907 2.812 ( 1.083 0.000 -2.905) 3.100 2.943 ( 2.553 0.000 0.735) 2.657 3.198 ( 3.358 0.000 2.443) 4.152 3.281 ( 2.281 0.000 -0.255) 2.296 3.315 ( 0.546 0.000 -0.726) 0.908 3.397 ( -0.740 0.000 0.846) 1.125 3.456 ( -2.129 0.000 -3.637) 4.214 3.573 ( 2.014 0.000 -0.089) 2.016 3.821 ( -0.424 0.000 2.510) 2.545 3.853 ( -0.637 0.000 0.991) 1.178 3.948 ( -1.609 0.000 0.190) 1.620 4.025 ( 0.015 0.000 0.285) 0.285 4.348 ( 0.618 0.000 -1.269) 1.412 4.520 ( 0.236 0.000 2.900) 2.910 4.544 ( 0.337 0.000 1.319) 1.361 4.744 ( 0.025 0.000 -3.408) 3.408 4.823 ( -0.046 0.000 -2.456) 2.456 4.930 ( 3.665 0.000 1.042) 3.810 4.968 ( -1.542 0.000 4.366) 4.630 5.047 ( 0.443 0.000 -1.701) 1.758 5.162 ( 1.271 0.000 2.680) 2.966 5.428 ( 0.120 0.000 0.737) 0.747 5.577 ( -0.905 0.000 -3.524) 3.638 5.636 ( -0.823 0.000 -1.083) 1.361 5.813 ( -0.293 0.000 -1.457) 1.486 6.246 ( 7.793 0.000 -0.620) 7.817 6.269 ( -7.011 0.000 0.546) 7.033 6.279 ( -0.175 0.000 -0.325) 0.369 6.548 ( 2.286 0.000 -4.938) 5.441 6.843 ( -0.670 0.000 -2.212) 2.311 6.870 ( -0.901 0.000 -1.650) 1.880 9.325 ( -0.157 0.000 -2.529) 2.534 9.732 ( 5.152 0.000 -12.907) 13.897 10.189 ( -0.318 0.000 0.237) 0.397 10.220 ( 1.877 0.000 -0.710) 2.007 10.669 ( 0.390 0.000 3.154) 3.178 10.684 ( -3.661 0.000 4.431) 5.747 10.703 ( -6.607 0.000 5.973) 8.907 10.742 ( 1.445 0.000 5.946) 6.119 ======================= Grid point 39 (17/66) ======================= q-point: (-0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -19.231 0.000 6.958) 20.451 1.008 ( -21.604 0.000 7.185) 22.767 1.458 ( -30.865 0.000 0.117) 30.865 1.597 ( 6.886 0.000 2.912) 7.477 1.720 ( -1.215 0.000 -2.736) 2.994 1.791 ( 3.657 0.000 7.976) 8.775 1.812 ( -3.236 0.000 0.465) 3.269 1.914 ( 1.160 0.000 -5.587) 5.707 2.014 ( 1.758 0.000 -4.012) 4.380 2.077 ( 0.645 0.000 1.980) 2.083 2.175 ( -6.387 0.000 -2.538) 6.873 2.214 ( 2.094 0.000 -2.604) 3.341 2.238 ( -0.761 0.000 -0.815) 1.115 2.340 ( 3.332 0.000 -3.339) 4.717 2.359 ( -3.798 0.000 -0.117) 3.800 2.410 ( 1.366 0.000 -2.374) 2.739 2.462 ( 2.685 0.000 -2.079) 3.396 2.522 ( 3.331 0.000 6.364) 7.183 2.529 ( -0.985 0.000 2.780) 2.949 2.667 ( 2.281 0.000 2.039) 3.059 2.812 ( 0.428 0.000 -2.537) 2.572 3.005 ( 8.384 0.000 -0.608) 8.406 3.017 ( 3.905 0.000 0.774) 3.981 3.234 ( -1.771 0.000 1.123) 2.097 3.311 ( 0.710 0.000 0.442) 0.836 3.344 ( 2.482 0.000 -0.988) 2.672 3.391 ( 0.082 0.000 -0.061) 0.102 3.428 ( 2.539 0.000 -4.877) 5.499 3.611 ( 1.107 0.000 1.063) 1.535 3.834 ( 0.248 0.000 0.637) 0.684 3.887 ( 3.260 0.000 3.098) 4.497 3.924 ( -0.046 0.000 -0.913) 0.914 4.056 ( 2.372 0.000 0.128) 2.375 4.353 ( 0.485 0.000 -1.068) 1.173 4.536 ( -0.262 0.000 1.511) 1.533 4.568 ( 1.223 0.000 1.683) 2.080 4.736 ( -0.020 0.000 -0.619) 0.620 4.808 ( -0.230 0.000 -3.087) 3.096 4.935 ( -1.881 0.000 1.293) 2.282 4.968 ( -5.572 0.000 -1.127) 5.685 5.033 ( 3.670 0.000 2.349) 4.357 5.240 ( 3.079 0.000 5.323) 6.150 5.450 ( 1.665 0.000 1.039) 1.962 5.554 ( 1.019 0.000 -3.507) 3.652 5.612 ( -0.774 0.000 -1.256) 1.475 5.798 ( -0.671 0.000 -5.634) 5.673 6.126 ( -7.650 0.000 1.049) 7.722 6.277 ( 0.539 0.000 -2.419) 2.478 6.380 ( 5.815 0.000 -0.842) 5.876 6.538 ( -0.728 0.000 -3.690) 3.761 6.817 ( -0.411 0.000 -2.031) 2.072 6.830 ( -1.742 0.000 -2.073) 2.708 9.331 ( 2.310 0.000 -3.046) 3.823 9.712 ( 0.401 0.000 -15.729) 15.734 10.189 ( 0.144 0.000 0.093) 0.172 10.226 ( -1.222 0.000 0.086) 1.225 10.612 ( -4.634 0.000 3.004) 5.523 10.627 ( -2.922 0.000 2.592) 3.905 10.714 ( 0.852 0.000 4.720) 4.796 10.852 ( 4.708 0.000 12.875) 13.709 ======================= Grid point 40 (18/66) ======================= q-point: (-0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.624 ( -21.790 0.000 12.945) 25.345 0.626 ( -14.639 0.000 22.035) 26.455 0.829 ( -30.544 0.000 14.411) 33.773 1.675 ( 1.173 0.000 1.783) 2.134 1.718 ( 1.735 0.000 -1.781) 2.486 1.796 ( -1.318 0.000 1.996) 2.392 1.852 ( -0.080 0.000 0.944) 0.948 1.895 ( -0.365 0.000 1.304) 1.354 2.019 ( 2.328 0.000 -4.964) 5.482 2.093 ( -1.560 0.000 2.829) 3.231 2.103 ( 0.913 0.000 -3.438) 3.557 2.223 ( -0.688 0.000 0.185) 0.713 2.252 ( 2.831 0.000 -3.077) 4.181 2.283 ( -3.266 0.000 1.400) 3.554 2.330 ( 0.058 0.000 -6.029) 6.029 2.456 ( 2.886 0.000 -1.826) 3.415 2.507 ( 1.825 0.000 -1.630) 2.447 2.524 ( -0.347 0.000 0.315) 0.468 2.605 ( 0.590 0.000 8.080) 8.102 2.728 ( 1.917 0.000 3.244) 3.768 2.802 ( 0.237 0.000 -2.703) 2.714 3.084 ( 2.377 0.000 -0.429) 2.415 3.097 ( 2.560 0.000 -5.486) 6.054 3.171 ( -3.061 0.000 -2.309) 3.834 3.303 ( -2.196 0.000 -1.568) 2.698 3.382 ( 1.659 0.000 -0.444) 1.717 3.383 ( -0.347 0.000 -0.674) 0.758 3.485 ( 3.898 0.000 -3.097) 4.978 3.618 ( -0.210 0.000 -0.302) 0.368 3.848 ( 0.844 0.000 -0.041) 0.845 3.945 ( 2.163 0.000 -0.622) 2.251 3.948 ( -1.557 0.000 -2.973) 3.356 4.098 ( 3.990 0.000 4.796) 6.238 4.353 ( 0.096 0.000 -1.056) 1.060 4.532 ( -0.050 0.000 0.294) 0.298 4.605 ( 1.260 0.000 1.433) 1.909 4.728 ( -0.912 0.000 1.090) 1.422 4.764 ( -1.713 0.000 -3.600) 3.987 4.879 ( -2.577 0.000 1.232) 2.856 4.896 ( -2.167 0.000 0.068) 2.168 5.098 ( 1.927 0.000 0.134) 1.932 5.337 ( 3.964 0.000 5.361) 6.667 5.503 ( 3.100 0.000 0.776) 3.196 5.581 ( 2.037 0.000 -0.648) 2.137 5.588 ( -1.578 0.000 -0.294) 1.605 5.654 ( -9.550 0.000 -11.343) 14.828 6.001 ( -5.235 0.000 1.119) 5.353 6.263 ( 0.071 0.000 -5.832) 5.832 6.451 ( 1.986 0.000 -1.080) 2.261 6.488 ( -2.316 0.000 -1.937) 3.020 6.800 ( -0.042 0.000 -0.920) 0.921 6.815 ( 0.689 0.000 0.207) 0.719 9.374 ( 3.577 0.000 -3.414) 4.945 9.540 ( -8.812 0.000 -16.945) 19.100 10.181 ( -3.169 0.000 0.609) 3.227 10.195 ( 0.310 0.000 0.291) 0.425 10.559 ( -2.292 0.000 2.611) 3.474 10.596 ( -1.263 0.000 0.727) 1.458 10.756 ( 0.106 0.000 6.672) 6.673 11.123 ( 15.035 0.000 16.849) 22.581 ======================= Grid point 41 (19/66) ======================= q-point: ( 0.00 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 10.406 19.966 8.271) 23.986 0.725 ( 1.475 14.600 19.673) 24.543 1.146 ( -1.339 23.392 29.810) 37.916 1.567 ( -0.181 -10.103 5.745) 11.624 1.694 ( 1.226 0.289 -0.268) 1.288 1.805 ( 4.490 -9.534 -2.184) 10.762 1.850 ( -0.235 1.318 -0.881) 1.603 1.907 ( -2.738 -4.040 -0.336) 4.892 1.950 ( -0.964 3.681 1.640) 4.144 2.028 ( -4.887 0.361 0.521) 4.928 2.141 ( 0.305 0.052 -3.629) 3.642 2.197 ( 0.305 1.059 3.408) 3.582 2.236 ( -0.037 -0.567 -5.466) 5.495 2.310 ( 0.307 3.878 -3.474) 5.216 2.378 ( 1.791 3.733 -2.648) 4.915 2.489 ( 0.753 -0.491 -1.216) 1.512 2.507 ( 0.869 -0.928 -0.961) 1.594 2.553 ( 0.927 2.916 0.885) 3.185 2.635 ( -2.819 -1.887 4.193) 5.393 2.725 ( 0.484 -0.291 1.534) 1.634 2.812 ( 0.751 -0.257 -2.046) 2.194 2.943 ( 1.014 -6.956 1.555) 7.199 3.039 ( -1.747 -5.341 -2.423) 6.119 3.162 ( 0.075 2.296 -2.878) 3.683 3.221 ( -2.463 -1.961 -2.752) 4.182 3.324 ( -0.024 -6.401 0.700) 6.439 3.393 ( -0.550 -0.159 -0.735) 0.932 3.470 ( 1.787 -5.039 -2.547) 5.922 3.663 ( 0.129 8.270 -3.511) 8.985 3.891 ( -0.243 1.358 1.561) 2.083 3.942 ( -1.831 2.625 1.428) 3.505 3.985 ( 0.691 1.127 -0.408) 1.383 4.186 ( 3.151 -2.719 2.809) 5.021 4.373 ( 0.109 -1.789 -2.115) 2.773 4.572 ( -0.089 2.667 -0.923) 2.824 4.625 ( -0.170 2.072 0.952) 2.287 4.711 ( 0.669 -1.610 -1.260) 2.152 4.761 ( 1.268 1.753 0.575) 2.238 4.858 ( -0.667 -0.834 1.528) 1.864 5.002 ( -1.522 -1.313 -5.884) 6.218 5.121 ( 2.026 4.595 -2.337) 5.539 5.236 ( -9.825 1.782 -1.358) 10.077 5.527 ( -1.380 -1.088 -0.191) 1.767 5.563 ( 2.257 -0.604 -0.086) 2.338 5.591 ( 3.209 -0.796 -0.895) 3.425 5.669 ( 6.017 -3.277 3.201) 7.562 6.127 ( 6.823 7.649 -6.666) 12.227 6.214 ( -2.932 1.521 -4.110) 5.273 6.434 ( 0.033 -1.573 -1.112) 1.927 6.453 ( 0.334 -1.001 -1.197) 1.596 6.831 ( 1.015 0.379 1.122) 1.560 6.834 ( 0.575 0.520 1.206) 1.434 9.379 ( 3.238 0.188 -3.391) 4.692 9.410 ( 1.908 -0.385 -3.267) 3.803 10.144 ( -2.073 0.942 0.542) 2.340 10.195 ( -0.027 -0.679 0.835) 1.076 10.572 ( 0.329 1.385 3.610) 3.880 10.625 ( 0.555 2.431 -1.085) 2.719 10.781 ( -1.457 -0.054 6.753) 6.909 11.100 ( -4.756 -12.431 8.829) 15.972 ======================= Grid point 42 (20/66) ======================= q-point: ( 0.17 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 9.033 17.125 12.018) 22.788 0.982 ( 19.074 12.957 9.811) 25.059 1.459 ( 12.469 10.916 27.644) 32.231 1.588 ( 0.428 -3.832 1.688) 4.209 1.685 ( -4.029 -2.939 0.568) 5.019 1.815 ( -1.849 -0.401 -0.693) 2.015 1.866 ( 2.608 -4.059 -3.535) 5.982 1.898 ( 0.232 0.402 0.919) 1.029 1.960 ( 1.507 -5.069 4.744) 7.104 1.970 ( -0.051 -3.023 -3.254) 4.441 2.131 ( 0.438 3.046 -1.996) 3.668 2.203 ( 0.904 3.620 -1.830) 4.156 2.226 ( 1.012 -0.078 -1.832) 2.095 2.301 ( 0.689 -0.059 -2.153) 2.261 2.392 ( 0.936 2.465 -1.202) 2.898 2.448 ( -2.878 -0.975 -2.283) 3.800 2.521 ( 0.039 0.252 -0.138) 0.290 2.585 ( 0.502 1.466 -1.019) 1.855 2.607 ( -1.222 1.651 5.691) 6.050 2.726 ( -1.912 0.715 2.490) 3.220 2.804 ( -0.061 -1.016 -2.611) 2.803 2.934 ( -2.911 -7.777 1.764) 8.489 3.024 ( 0.895 -1.961 -3.353) 3.986 3.133 ( -3.944 -0.154 -3.922) 5.564 3.150 ( -0.523 -1.737 -1.939) 2.655 3.317 ( -1.161 -6.958 0.248) 7.058 3.380 ( -0.269 -0.258 -0.614) 0.718 3.476 ( 0.082 -5.147 -2.020) 5.530 3.646 ( 0.605 8.451 -3.734) 9.259 3.875 ( -2.028 1.258 1.639) 2.895 3.930 ( -0.572 1.231 0.637) 1.500 3.979 ( -1.223 -0.022 0.819) 1.472 4.193 ( -3.164 -1.034 -0.526) 3.370 4.345 ( -0.778 -0.978 -1.957) 2.323 4.553 ( -1.247 2.293 -1.931) 3.247 4.626 ( -0.942 4.141 1.011) 4.366 4.744 ( 2.468 -2.424 -1.588) 3.806 4.799 ( 1.932 1.283 0.226) 2.330 4.872 ( 1.018 -1.445 0.440) 1.822 4.902 ( -1.834 1.988 -4.758) 5.473 5.065 ( -3.865 2.112 -0.038) 4.405 5.169 ( -0.620 0.473 1.834) 1.993 5.484 ( -2.185 0.297 -0.312) 2.227 5.601 ( 1.103 -2.310 0.456) 2.600 5.627 ( 0.983 0.181 -0.685) 1.212 5.793 ( 4.400 -6.838 -0.421) 8.142 6.126 ( -2.180 5.094 -2.917) 6.262 6.247 ( 6.428 2.271 -5.074) 8.499 6.421 ( -0.956 -2.047 -1.561) 2.746 6.451 ( 0.366 -1.156 -1.274) 1.758 6.848 ( 0.573 0.192 1.042) 1.205 6.858 ( 0.919 0.450 0.967) 1.408 9.411 ( -0.183 0.387 -2.660) 2.694 9.505 ( 9.922 -2.953 -8.269) 13.249 10.131 ( 0.856 0.541 -0.354) 1.072 10.195 ( -0.403 -0.905 0.764) 1.251 10.608 ( 0.885 1.019 3.700) 3.939 10.640 ( 1.208 2.464 0.690) 2.830 10.775 ( -3.109 -0.605 6.921) 7.612 10.972 ( -10.270 -5.269 7.568) 13.802 ======================= Grid point 43 (21/66) ======================= q-point: ( 0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 11.269 11.498 7.387) 17.714 1.363 ( 11.994 6.473 12.405) 18.429 1.470 ( -10.051 -0.740 -1.593) 10.203 1.653 ( -0.924 0.307 -0.029) 0.974 1.742 ( -5.172 1.690 4.406) 7.002 1.770 ( 5.451 -3.499 -0.450) 6.493 1.903 ( -0.951 -3.070 -3.950) 5.093 1.941 ( 3.813 4.221 4.994) 7.569 1.955 ( 2.458 -4.554 -3.336) 6.157 2.059 ( 5.612 -6.465 7.299) 11.250 2.148 ( 2.415 5.934 -1.060) 6.494 2.226 ( 2.081 -0.468 -1.666) 2.706 2.279 ( 4.575 2.338 -1.263) 5.290 2.297 ( 0.409 -1.634 -2.079) 2.676 2.374 ( -1.658 -0.380 -0.436) 1.756 2.408 ( 0.304 1.223 -2.213) 2.546 2.486 ( -2.551 0.573 -1.361) 2.947 2.580 ( -4.697 0.225 1.350) 4.893 2.612 ( 1.162 1.411 5.356) 5.659 2.703 ( -0.620 3.597 1.677) 4.017 2.784 ( 0.016 -1.895 -2.970) 3.523 2.838 ( -9.296 -2.727 -2.102) 9.913 2.954 ( -2.661 1.420 -2.782) 4.103 3.096 ( 1.187 -3.901 0.336) 4.091 3.150 ( 0.767 -4.318 1.567) 4.657 3.301 ( 0.226 -3.769 -0.234) 3.783 3.372 ( -0.890 -1.959 0.968) 2.360 3.455 ( -1.038 -3.814 -1.484) 4.222 3.647 ( 1.576 7.665 -4.298) 8.928 3.840 ( -2.095 0.513 1.407) 2.576 3.918 ( -0.920 1.702 -0.095) 1.937 3.955 ( -1.620 -0.969 1.498) 2.410 4.112 ( -3.395 3.714 -0.258) 5.039 4.335 ( 0.319 -1.067 -1.222) 1.653 4.524 ( -0.398 1.921 -0.468) 2.017 4.607 ( -1.372 4.771 1.647) 5.230 4.745 ( 0.035 -2.439 -4.780) 5.367 4.842 ( 1.932 -0.687 1.945) 2.826 4.857 ( 0.601 1.307 -0.971) 1.736 4.967 ( 5.125 -0.069 -1.174) 5.258 5.006 ( -2.267 1.522 1.615) 3.172 5.159 ( -1.429 -0.836 1.212) 2.052 5.449 ( -1.081 0.896 -0.253) 1.426 5.609 ( -0.044 -2.322 -0.506) 2.377 5.628 ( -0.331 0.811 -1.101) 1.407 5.826 ( 0.000 -2.960 -1.563) 3.347 6.133 ( 4.063 2.933 -0.666) 5.055 6.296 ( 0.575 1.280 -1.344) 1.944 6.368 ( -3.696 -1.552 -0.888) 4.105 6.469 ( 2.796 -3.316 -3.795) 5.764 6.859 ( 0.145 0.146 -0.610) 0.644 6.876 ( 0.521 -0.027 -0.134) 0.539 9.381 ( -1.051 1.951 -2.464) 3.314 9.625 ( 7.439 -3.867 -10.179) 13.187 10.162 ( 1.789 -0.533 -0.421) 1.914 10.193 ( 0.352 -0.522 0.382) 0.736 10.641 ( 0.852 0.903 2.452) 2.748 10.679 ( 1.167 0.916 4.283) 4.533 10.739 ( -4.073 -0.398 5.780) 7.082 10.826 ( -8.189 -1.504 5.459) 9.956 ======================= Grid point 44 (22/66) ======================= q-point: (-0.50 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( -15.078 -0.179 -1.112) 15.120 1.435 ( 2.051 2.575 2.605) 4.198 1.470 ( -7.614 8.365 2.949) 11.690 1.631 ( 5.900 1.090 7.244) 9.406 1.717 ( -0.517 -1.053 1.946) 2.272 1.806 ( -5.286 -8.252 -5.040) 11.020 1.842 ( 1.779 -1.617 -1.316) 2.740 1.954 ( -0.972 4.173 0.892) 4.377 2.017 ( 2.691 1.004 -0.478) 2.912 2.156 ( -0.866 -9.113 2.230) 9.421 2.169 ( -1.263 5.555 -0.910) 5.769 2.268 ( 0.242 2.570 -3.705) 4.516 2.297 ( -0.666 -1.106 0.320) 1.331 2.315 ( 1.607 2.531 -1.643) 3.419 2.359 ( -1.267 -0.582 -2.061) 2.489 2.408 ( -1.510 2.872 0.938) 3.378 2.412 ( 0.401 0.341 -3.197) 3.240 2.503 ( -2.385 -0.635 -0.967) 2.651 2.619 ( -4.498 -0.452 -0.539) 4.553 2.663 ( -0.867 -0.674 1.526) 1.880 2.751 ( 3.331 3.539 3.075) 5.752 2.795 ( 2.594 -2.104 -1.014) 3.491 2.983 ( 4.923 2.893 2.962) 6.433 3.119 ( 0.810 -7.784 -0.758) 7.863 3.197 ( 2.264 -4.295 3.473) 5.970 3.327 ( 2.317 -0.187 -0.800) 2.458 3.356 ( -1.616 -3.611 3.352) 5.185 3.430 ( -0.377 -2.003 -1.909) 2.793 3.654 ( 1.513 6.573 -3.740) 7.712 3.822 ( -0.337 0.259 1.017) 1.102 3.901 ( -0.326 2.716 0.059) 2.736 3.937 ( -0.766 -0.832 0.864) 1.423 4.077 ( -0.252 4.478 0.531) 4.517 4.336 ( 0.473 -1.318 -1.067) 1.760 4.540 ( 1.442 2.175 1.592) 3.057 4.603 ( 0.096 4.414 1.918) 4.813 4.728 ( 0.542 -1.164 -2.827) 3.105 4.845 ( -0.202 1.820 -2.161) 2.833 4.917 ( 3.166 -1.782 2.587) 4.460 4.963 ( -2.157 0.005 1.795) 2.806 5.049 ( 0.744 0.165 -1.034) 1.285 5.148 ( 0.938 -1.266 2.364) 2.841 5.442 ( 0.409 1.169 0.184) 1.252 5.598 ( -0.402 -0.403 -1.935) 2.017 5.605 ( -0.860 0.013 -1.866) 2.055 5.812 ( -0.116 -0.685 -1.821) 1.949 6.233 ( 2.225 -0.314 -0.352) 2.275 6.265 ( -1.010 0.474 0.025) 1.116 6.305 ( -0.643 0.927 -0.280) 1.163 6.496 ( 1.878 -4.475 -4.289) 6.477 6.844 ( -0.765 0.163 -2.016) 2.162 6.868 ( -0.942 -0.243 -1.585) 1.859 9.354 ( -0.038 2.716 -2.780) 3.887 9.679 ( 3.800 -4.646 -10.573) 12.158 10.173 ( -0.126 -0.778 0.416) 0.891 10.221 ( 1.448 -0.510 -0.116) 1.539 10.665 ( -0.757 0.087 3.351) 3.436 10.689 ( -3.579 0.551 4.251) 5.584 10.712 ( -4.102 0.294 4.077) 5.791 10.739 ( 1.067 -0.325 5.374) 5.489 ======================= Grid point 45 (23/66) ======================= q-point: (-0.33 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -17.445 2.682 3.021) 17.907 1.113 ( -20.292 6.013 1.744) 21.236 1.585 ( -1.619 -4.830 1.755) 5.387 1.606 ( -12.111 8.444 4.300) 15.377 1.669 ( -5.773 -6.262 -3.477) 9.199 1.731 ( -1.501 0.507 -0.706) 1.734 1.810 ( 3.363 3.773 2.751) 5.755 1.929 ( -0.307 5.274 4.933) 7.228 2.046 ( -3.064 -0.150 -0.082) 3.069 2.103 ( 2.864 -0.563 -2.892) 4.109 2.193 ( -0.100 -0.792 -1.421) 1.630 2.201 ( -2.703 0.695 0.340) 2.812 2.252 ( -1.083 -2.432 0.172) 2.668 2.337 ( -0.328 2.434 -3.294) 4.108 2.354 ( -1.731 2.617 -1.123) 3.332 2.390 ( 4.029 1.041 -1.555) 4.442 2.452 ( 2.754 -0.853 -2.223) 3.640 2.494 ( 1.729 0.467 3.194) 3.662 2.627 ( 1.735 -2.182 1.598) 3.214 2.663 ( 0.963 0.750 -1.020) 1.591 2.790 ( 1.145 -0.694 -0.562) 1.452 2.860 ( 2.301 -4.615 1.380) 5.339 3.089 ( 1.342 -2.001 0.673) 2.502 3.140 ( 3.560 -4.000 -1.600) 5.589 3.263 ( 2.718 -4.697 0.899) 5.501 3.337 ( -1.312 -0.319 2.335) 2.697 3.378 ( 1.744 -1.965 0.767) 2.737 3.419 ( 0.975 -1.545 -3.610) 4.046 3.664 ( 0.868 5.895 -1.607) 6.171 3.836 ( 1.078 -0.117 0.796) 1.345 3.914 ( 1.400 1.921 -0.097) 2.379 3.948 ( 1.587 0.965 1.391) 2.320 4.099 ( 1.790 3.807 -0.209) 4.212 4.343 ( 0.919 -1.280 -0.943) 1.837 4.575 ( 0.628 3.397 1.356) 3.711 4.632 ( 1.666 4.561 1.542) 5.095 4.729 ( 0.130 -0.336 -0.166) 0.397 4.820 ( -0.943 1.064 -2.955) 3.279 4.919 ( -3.034 -1.036 -0.382) 3.229 4.986 ( 2.055 -1.783 -0.028) 2.721 5.016 ( -1.289 1.496 2.368) 3.083 5.218 ( 3.142 -1.832 4.278) 5.615 5.468 ( 1.934 1.257 1.194) 2.598 5.578 ( 0.225 2.245 -3.334) 4.026 5.586 ( -0.326 -2.062 -0.774) 2.226 5.780 ( -2.420 -1.858 -4.671) 5.579 6.146 ( -4.766 2.197 -0.021) 5.248 6.289 ( 0.474 1.057 -2.335) 2.607 6.375 ( 5.314 -0.664 -0.760) 5.409 6.489 ( -0.516 -4.210 -2.962) 5.173 6.816 ( -0.628 0.022 -1.777) 1.885 6.830 ( -1.508 -0.074 -1.822) 2.367 9.353 ( 1.686 2.102 -3.227) 4.204 9.642 ( -1.662 -5.578 -11.598) 12.976 10.175 ( 0.107 -0.474 0.501) 0.698 10.228 ( -0.980 -0.458 0.784) 1.337 10.614 ( -4.296 0.520 2.940) 5.232 10.645 ( -1.884 0.961 1.644) 2.679 10.721 ( 0.839 0.765 3.925) 4.086 10.831 ( 3.702 -1.756 10.074) 10.875 ======================= Grid point 46 (24/66) ======================= q-point: (-0.17 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( -11.339 9.482 10.641) 18.213 0.750 ( -16.585 9.721 11.277) 22.287 1.243 ( -19.317 25.905 14.217) 35.303 1.541 ( -1.863 -11.279 4.972) 12.466 1.692 ( 1.532 -3.935 -1.658) 4.537 1.742 ( 2.366 -6.228 -2.410) 7.085 1.858 ( 0.437 3.340 -0.488) 3.404 1.949 ( -0.556 4.887 3.706) 6.158 1.965 ( -3.277 -1.214 0.059) 3.495 2.112 ( -2.002 0.936 -1.913) 2.923 2.162 ( -0.408 -2.231 -0.599) 2.346 2.185 ( -1.509 -0.289 1.696) 2.288 2.256 ( 0.907 -0.894 -2.260) 2.594 2.305 ( 1.106 3.415 -3.471) 4.993 2.355 ( 1.676 4.513 -2.599) 5.471 2.454 ( 2.971 0.138 -1.596) 3.375 2.489 ( 1.849 -1.340 -1.284) 2.619 2.539 ( 0.442 1.072 2.732) 2.968 2.650 ( -0.872 -1.245 3.579) 3.889 2.696 ( 2.069 -1.311 0.026) 2.449 2.802 ( 1.103 -0.123 -2.152) 2.422 2.904 ( 1.735 -6.260 1.454) 6.657 3.083 ( -1.051 -6.843 -0.532) 6.944 3.181 ( 1.077 0.566 -3.739) 3.932 3.278 ( -1.330 -3.591 -2.199) 4.416 3.323 ( -0.686 -2.792 0.990) 3.041 3.401 ( 0.207 -0.520 0.296) 0.633 3.440 ( 2.826 -4.090 -3.464) 6.059 3.667 ( 0.514 7.187 -1.474) 7.354 3.868 ( 1.460 0.644 1.100) 1.939 3.952 ( 2.411 1.155 -0.459) 2.713 3.984 ( -0.370 1.015 0.707) 1.291 4.117 ( 0.782 2.894 0.684) 3.074 4.362 ( 1.466 -1.073 -1.253) 2.207 4.578 ( -0.228 3.950 -0.182) 3.960 4.649 ( -1.458 2.199 0.442) 2.675 4.721 ( -0.687 -0.793 0.442) 1.138 4.769 ( -1.935 0.694 -2.871) 3.531 4.871 ( -1.345 -0.520 0.913) 1.706 5.005 ( 2.621 3.916 -3.028) 5.601 5.061 ( 2.691 -0.457 1.866) 3.306 5.308 ( 3.260 -2.010 3.868) 5.443 5.523 ( 2.368 1.187 1.222) 2.917 5.571 ( -0.706 -1.135 0.082) 1.339 5.584 ( 0.926 0.208 -1.235) 1.557 5.636 ( -7.481 -1.163 -6.919) 10.256 6.087 ( -0.140 6.053 -2.500) 6.551 6.272 ( -0.076 0.840 -5.747) 5.808 6.441 ( 1.824 -0.979 -1.287) 2.437 6.454 ( -1.268 -2.734 -1.175) 3.235 6.810 ( 0.451 0.473 -0.150) 0.670 6.813 ( 0.614 -0.102 0.316) 0.698 9.380 ( 2.718 0.556 -3.504) 4.469 9.484 ( -7.264 -3.426 -9.550) 12.478 10.180 ( -0.341 -0.008 0.451) 0.565 10.197 ( -2.116 -0.046 1.516) 2.604 10.567 ( -1.859 1.093 2.638) 3.407 10.627 ( -0.399 1.601 -0.303) 1.678 10.759 ( 0.132 0.604 5.448) 5.483 11.001 ( 6.041 -7.556 13.120) 16.301 ======================= Grid point 47 (25/66) ======================= q-point: ( 0.00 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.018 ( 4.196 13.854 17.423) 22.652 1.051 ( 9.023 21.106 3.196) 23.175 1.311 ( 2.761 -12.966 12.681) 18.345 1.473 ( 6.125 -17.336 1.539) 18.450 1.696 ( -3.309 20.358 12.316) 24.023 1.746 ( -2.332 3.323 -0.551) 4.097 1.856 ( -4.523 0.373 -0.575) 4.574 1.897 ( -1.711 3.480 -1.825) 4.285 1.951 ( -3.038 -4.112 -3.474) 6.181 2.060 ( -0.999 4.093 3.198) 5.289 2.129 ( 0.600 -4.412 4.006) 5.990 2.198 ( -0.381 -7.150 0.083) 7.161 2.248 ( 0.572 5.144 -2.857) 5.912 2.350 ( -2.042 -2.025 -2.797) 4.011 2.437 ( 0.696 1.428 -2.214) 2.725 2.455 ( -0.551 -1.583 -1.273) 2.105 2.523 ( 1.980 3.328 2.137) 4.422 2.570 ( -0.539 0.247 -1.745) 1.843 2.593 ( 0.702 -0.177 0.318) 0.790 2.665 ( 3.339 -7.683 2.191) 8.659 2.787 ( 1.528 -0.653 -2.262) 2.807 2.814 ( -1.929 -4.020 0.717) 4.517 3.009 ( 0.578 4.060 -0.164) 4.104 3.133 ( 0.376 -6.470 -1.794) 6.724 3.196 ( -1.103 1.063 -3.595) 3.908 3.223 ( -2.380 -1.698 -2.966) 4.165 3.395 ( 0.099 0.508 -0.343) 0.621 3.416 ( 0.457 -1.414 -0.603) 1.604 3.818 ( 0.456 5.836 -2.676) 6.436 3.897 ( 0.423 -1.483 -0.314) 1.573 3.956 ( -1.478 0.994 1.090) 2.088 3.990 ( -0.267 -1.360 -0.838) 1.620 4.224 ( 0.883 4.141 0.263) 4.243 4.311 ( 0.128 -3.768 -1.205) 3.958 4.622 ( 0.016 1.933 -1.392) 2.382 4.657 ( 0.771 -1.090 -0.734) 1.524 4.736 ( -0.693 5.537 0.419) 5.596 4.801 ( 1.299 2.053 0.684) 2.524 4.830 ( -0.888 -1.916 1.194) 2.426 4.894 ( -1.063 -6.623 -1.468) 6.867 5.211 ( -0.497 3.286 -1.068) 3.491 5.255 ( -4.541 -0.591 -2.079) 5.029 5.514 ( -0.956 0.236 -0.835) 1.291 5.536 ( -0.101 -1.605 -0.893) 1.839 5.596 ( 2.256 1.105 -0.103) 2.514 5.625 ( 2.817 -1.564 0.995) 3.372 6.225 ( 2.290 2.652 -3.703) 5.098 6.249 ( 0.346 0.784 -5.699) 5.763 6.406 ( 0.365 -0.441 -1.432) 1.542 6.423 ( 0.637 -1.582 -1.678) 2.393 6.835 ( 0.707 0.223 1.895) 2.035 6.839 ( 0.822 -0.105 1.946) 2.115 9.387 ( 2.025 0.542 -3.317) 3.924 9.399 ( 1.811 -0.604 -3.286) 3.800 10.161 ( -1.698 0.770 1.152) 2.192 10.178 ( -0.761 -0.820 1.075) 1.551 10.610 ( 0.210 2.022 3.585) 4.121 10.644 ( 0.474 -0.811 2.153) 2.349 10.811 ( -1.403 3.148 3.914) 5.215 10.910 ( -2.044 -6.310 5.787) 8.802 ======================= Grid point 48 (26/66) ======================= q-point: ( 0.17 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 8.592 13.200 11.369) 19.425 1.306 ( 11.409 15.517 9.678) 21.554 1.465 ( 5.374 -8.179 9.273) 13.482 1.627 ( 6.068 -12.908 5.884) 15.429 1.668 ( -5.758 0.512 -1.575) 5.991 1.712 ( -2.051 0.101 -1.848) 2.763 1.821 ( 3.173 7.002 1.989) 7.941 1.872 ( -0.829 0.785 -1.249) 1.692 1.929 ( 2.949 3.738 2.995) 5.625 2.032 ( -3.182 4.965 3.096) 6.661 2.147 ( -1.651 -2.310 1.305) 3.125 2.201 ( 2.240 -6.194 1.929) 6.864 2.260 ( 1.641 0.842 -3.306) 3.786 2.302 ( -0.853 0.161 -2.064) 2.239 2.419 ( -1.035 0.533 -1.683) 2.047 2.440 ( 0.046 0.237 -0.061) 0.249 2.532 ( -0.335 1.618 -2.226) 2.772 2.580 ( 0.622 2.526 2.171) 3.389 2.615 ( 1.678 -2.863 -1.509) 3.646 2.709 ( -0.546 -7.467 0.884) 7.539 2.773 ( -2.980 -0.005 2.912) 4.166 2.807 ( 1.184 -0.724 0.486) 1.471 3.012 ( -0.452 2.747 -0.077) 2.785 3.117 ( -1.576 -3.997 -3.453) 5.512 3.134 ( -3.567 -0.226 -2.557) 4.395 3.167 ( -0.670 -3.053 -2.009) 3.716 3.387 ( -0.521 0.790 -0.717) 1.187 3.414 ( -0.084 -1.812 -1.075) 2.108 3.804 ( 0.255 5.905 -3.796) 7.025 3.885 ( -0.746 -1.463 -1.947) 2.547 3.929 ( -1.843 0.883 1.601) 2.596 3.968 ( -1.613 -1.636 0.329) 2.321 4.230 ( -0.587 3.357 -0.006) 3.408 4.301 ( -0.355 -2.980 -1.035) 3.175 4.617 ( -0.089 3.482 -3.538) 4.965 4.687 ( 1.988 -2.602 -2.562) 4.158 4.723 ( -1.211 4.226 1.806) 4.753 4.803 ( -1.594 -2.223 0.739) 2.833 4.849 ( 2.218 0.470 0.168) 2.273 4.883 ( 2.088 -2.274 -1.103) 3.279 5.135 ( -4.698 3.148 -1.356) 5.816 5.173 ( -2.673 -0.489 0.281) 2.732 5.495 ( -0.963 1.039 -0.352) 1.460 5.538 ( 0.196 -2.988 -0.013) 2.994 5.645 ( 2.443 1.627 -0.552) 2.987 5.694 ( 3.701 -3.065 -0.037) 4.806 6.213 ( -0.221 3.583 -3.142) 4.770 6.270 ( 3.355 -1.064 -4.698) 5.870 6.391 ( -1.336 0.081 -1.211) 1.805 6.418 ( -0.451 -1.793 -1.212) 2.210 6.854 ( 0.419 0.374 1.400) 1.508 6.861 ( 0.464 -0.152 1.439) 1.520 9.424 ( 2.216 0.915 -3.139) 3.949 9.453 ( 5.812 -1.865 -4.469) 7.564 10.147 ( -0.063 0.961 0.376) 1.034 10.171 ( -0.406 -1.238 0.781) 1.519 10.639 ( 0.412 1.743 3.884) 4.277 10.668 ( 0.387 -0.428 2.711) 2.772 10.787 ( -3.120 2.373 4.273) 5.798 10.865 ( -5.047 -4.558 4.864) 8.360 ======================= Grid point 49 (27/66) ======================= q-point: ( 0.33 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 3.568 8.956 6.785) 11.789 1.467 ( -8.519 2.911 -1.374) 9.106 1.566 ( 5.474 6.402 7.766) 11.457 1.597 ( 2.396 -0.251 -0.095) 2.411 1.672 ( 3.052 -5.819 -2.596) 7.065 1.749 ( 2.399 -5.703 2.004) 6.504 1.872 ( 0.457 -0.949 1.366) 1.724 1.895 ( 3.932 -3.480 -2.411) 5.778 1.917 ( -4.733 4.775 3.113) 7.409 2.070 ( 0.176 -2.477 5.053) 5.630 2.141 ( 1.673 3.164 2.045) 4.122 2.254 ( 1.462 -3.035 -2.309) 4.084 2.299 ( 4.597 0.877 0.353) 4.693 2.309 ( 2.381 1.051 -0.863) 2.742 2.402 ( 0.069 4.242 -0.605) 4.286 2.449 ( 0.544 1.147 -0.675) 1.437 2.514 ( -0.064 2.720 -2.463) 3.670 2.576 ( -2.656 0.548 1.341) 3.025 2.619 ( -2.298 -3.207 -1.074) 4.089 2.674 ( 0.012 -5.084 -2.959) 5.882 2.742 ( -2.553 1.986 4.702) 5.707 2.825 ( -0.444 -2.525 0.539) 2.620 2.983 ( -1.166 2.081 0.281) 2.402 3.051 ( -2.435 0.593 0.045) 2.506 3.076 ( -1.187 -1.874 2.502) 3.344 3.170 ( 0.998 -6.336 -1.043) 6.498 3.373 ( -0.510 1.206 -0.426) 1.377 3.404 ( -0.231 -1.707 -1.010) 1.997 3.790 ( 0.524 5.257 -4.172) 6.732 3.854 ( -1.007 -0.321 -2.196) 2.437 3.912 ( -0.539 -0.098 1.237) 1.353 3.940 ( -1.394 -1.350 0.935) 2.154 4.206 ( -1.468 4.595 0.080) 4.824 4.290 ( -0.266 -3.153 -0.617) 3.224 4.588 ( -0.063 3.839 -2.974) 4.857 4.668 ( -0.819 -2.701 -4.055) 4.941 4.725 ( 0.233 3.769 2.121) 4.331 4.804 ( 0.542 -2.924 3.222) 4.384 4.894 ( 2.126 2.174 -0.747) 3.131 4.942 ( 3.102 -2.073 -0.718) 3.799 5.065 ( -2.067 3.357 0.270) 3.951 5.127 ( -2.177 -2.260 0.611) 3.196 5.478 ( -0.398 2.029 -0.517) 2.132 5.538 ( -0.104 -3.520 -0.282) 3.533 5.677 ( 1.254 3.230 -1.279) 3.693 5.753 ( 2.327 -3.698 -1.219) 4.536 6.211 ( 1.759 4.293 -1.661) 4.928 6.300 ( 1.402 -3.293 -2.567) 4.404 6.344 ( -2.560 1.575 -0.683) 3.083 6.396 ( -0.652 -3.080 -1.558) 3.512 6.864 ( 0.088 0.372 -0.272) 0.470 6.873 ( 0.167 -0.330 -0.095) 0.382 9.441 ( 1.306 3.643 -3.479) 5.204 9.530 ( 4.661 -4.648 -5.970) 8.886 10.160 ( 0.766 0.366 0.363) 0.923 10.176 ( 0.659 -0.995 0.556) 1.317 10.666 ( 0.330 1.335 3.284) 3.560 10.689 ( 0.093 -0.495 3.532) 3.567 10.744 ( -3.542 1.330 4.045) 5.539 10.785 ( -5.289 -2.198 3.946) 6.955 ======================= Grid point 50 (28/66) ======================= q-point: (-0.50 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -10.810 6.623 -4.482) 13.447 1.421 ( -3.311 -8.235 -4.315) 9.869 1.514 ( -7.814 3.315 -1.740) 8.665 1.617 ( -7.430 -6.488 -1.898) 10.045 1.767 ( 6.529 8.039 4.923) 11.467 1.805 ( -0.783 7.688 5.326) 9.385 1.871 ( 4.325 2.803 4.803) 7.045 1.947 ( 3.216 -4.379 0.094) 5.434 1.975 ( 3.161 -4.353 2.749) 6.041 2.084 ( -0.681 -10.166 4.917) 11.314 2.144 ( -2.078 6.557 -1.051) 6.958 2.253 ( -0.668 -2.465 -3.676) 4.476 2.349 ( 1.522 2.057 -0.623) 2.633 2.367 ( 1.413 0.763 -0.426) 1.662 2.413 ( -0.688 5.615 2.146) 6.050 2.440 ( -0.343 2.393 -4.234) 4.876 2.475 ( -2.056 -0.921 -3.372) 4.055 2.523 ( 0.608 5.992 -2.393) 6.481 2.547 ( -3.501 -5.721 -0.023) 6.707 2.637 ( -4.007 -0.008 -0.843) 4.095 2.723 ( 0.795 -1.735 0.341) 1.939 2.820 ( 0.117 -5.110 0.769) 5.169 3.014 ( -1.801 2.975 0.147) 3.481 3.057 ( 6.169 4.420 5.606) 9.435 3.111 ( 0.770 -4.045 3.721) 5.550 3.200 ( 2.626 -7.792 2.586) 8.619 3.366 ( 0.096 1.417 -0.296) 1.451 3.396 ( 0.044 -1.417 -1.019) 1.746 3.779 ( 0.759 4.382 -3.876) 5.899 3.828 ( -0.179 -0.354 -2.224) 2.259 3.921 ( 0.516 -0.134 1.421) 1.518 3.929 ( 0.125 -0.082 0.364) 0.394 4.187 ( -0.253 5.317 0.117) 5.324 4.284 ( 0.135 -3.632 -0.643) 3.691 4.601 ( 2.257 3.191 -0.300) 3.920 4.655 ( 1.350 -1.150 -1.642) 2.416 4.747 ( 0.452 4.078 2.665) 4.892 4.840 ( 0.632 -3.816 3.687) 5.344 4.907 ( -0.223 2.480 -1.928) 3.149 4.955 ( -0.968 -1.389 -1.367) 2.176 5.063 ( 0.688 1.591 0.603) 1.835 5.109 ( 0.580 -2.311 1.603) 2.871 5.475 ( 0.449 2.143 -0.328) 2.213 5.533 ( -0.032 -3.216 -0.566) 3.265 5.678 ( -0.191 4.369 -2.304) 4.943 5.766 ( 0.006 -3.554 -2.154) 4.156 6.259 ( 1.383 2.358 -0.541) 2.787 6.278 ( -0.093 0.489 -0.106) 0.509 6.317 ( -0.063 0.772 -0.855) 1.153 6.386 ( 0.789 -5.257 -2.759) 5.989 6.851 ( -0.897 0.406 -1.731) 1.991 6.860 ( -0.970 -0.462 -1.568) 1.901 9.437 ( 0.447 5.051 -3.869) 6.378 9.559 ( 1.666 -6.175 -6.514) 9.129 10.172 ( 0.258 0.712 0.750) 1.065 10.197 ( 0.812 -1.440 0.608) 1.762 10.679 ( -1.898 1.083 2.980) 3.695 10.700 ( -3.700 -0.306 3.381) 5.022 10.711 ( -0.517 0.362 3.176) 3.239 10.727 ( 0.182 -0.780 4.075) 4.153 ======================= Grid point 51 (29/66) ======================= q-point: (-0.33 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( -8.789 12.457 -3.209) 15.580 1.232 ( -13.108 2.833 -1.841) 13.537 1.369 ( -4.433 -11.129 -4.397) 12.761 1.434 ( -7.568 -7.856 -0.042) 10.908 1.830 ( -0.752 8.682 4.914) 10.004 1.888 ( 2.439 5.794 3.535) 7.212 1.943 ( -3.068 8.681 3.364) 9.802 1.975 ( -1.594 -5.458 3.634) 6.749 2.037 ( 0.573 -3.936 0.524) 4.012 2.056 ( -2.579 5.862 2.263) 6.792 2.104 ( -0.568 -6.087 4.447) 7.560 2.184 ( -2.609 -2.905 -3.569) 5.290 2.313 ( -2.868 6.002 -0.029) 6.652 2.392 ( 1.525 -0.419 -0.738) 1.745 2.410 ( 2.172 2.456 -1.272) 3.517 2.430 ( -1.080 2.301 1.319) 2.864 2.454 ( 0.943 0.133 -4.765) 4.859 2.519 ( 2.205 -4.889 -2.179) 5.789 2.541 ( 1.781 2.412 -1.413) 3.314 2.598 ( -0.418 -0.328 1.665) 1.748 2.747 ( 1.575 -2.520 -1.693) 3.421 2.830 ( 0.215 -8.521 1.089) 8.593 2.988 ( -0.381 4.474 -0.491) 4.517 3.120 ( 0.340 -5.403 -0.376) 5.427 3.198 ( 4.193 2.128 2.310) 5.239 3.274 ( 1.499 -4.215 3.606) 5.746 3.371 ( 0.645 0.874 -0.725) 1.307 3.393 ( 0.370 -1.137 -1.293) 1.762 3.784 ( 1.658 4.162 -2.552) 5.156 3.831 ( 1.605 -0.718 -1.300) 2.187 3.938 ( 0.901 0.868 0.951) 1.571 3.956 ( 1.719 -0.345 0.562) 1.841 4.196 ( 0.922 4.894 -0.334) 4.991 4.290 ( 0.837 -3.694 -0.743) 3.860 4.654 ( 2.128 3.246 0.587) 3.926 4.690 ( 2.078 0.033 0.121) 2.081 4.754 ( -1.793 3.610 2.241) 4.612 4.838 ( -2.288 -1.521 -0.301) 2.764 4.878 ( -1.514 -0.788 -0.532) 1.787 4.921 ( -0.785 -3.005 -1.588) 3.488 5.090 ( 2.297 4.200 1.654) 5.065 5.168 ( 3.511 -2.982 2.708) 5.344 5.496 ( 1.578 1.466 0.804) 2.299 5.535 ( 0.506 -2.299 0.019) 2.354 5.646 ( -1.497 3.690 -2.910) 4.932 5.722 ( -3.165 -3.344 -3.401) 5.724 6.223 ( -1.169 4.731 -1.611) 5.133 6.305 ( 0.018 -1.055 -2.979) 3.160 6.352 ( 3.971 -0.455 -0.230) 4.004 6.393 ( 1.090 -3.799 -1.322) 4.167 6.819 ( -0.934 0.248 -1.534) 1.813 6.826 ( -1.229 -0.296 -1.532) 1.987 9.418 ( -0.017 3.994 -4.114) 5.734 9.519 ( -1.918 -5.516 -6.558) 8.781 10.180 ( -0.028 0.861 1.159) 1.444 10.206 ( -0.616 -1.402 1.457) 2.114 10.633 ( -3.201 1.110 2.259) 4.072 10.651 ( -2.186 -0.439 1.842) 2.892 10.747 ( 1.550 1.665 3.508) 4.181 10.788 ( 2.415 -2.111 5.841) 6.664 ======================= Grid point 52 (30/66) ======================= q-point: (-0.17 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -1.626 17.006 5.364) 17.906 1.014 ( -7.385 14.344 4.108) 16.648 1.264 ( -4.076 -13.153 6.111) 15.065 1.390 ( 2.218 -16.926 -2.077) 17.197 1.779 ( -10.487 19.819 8.303) 23.910 1.803 ( -3.464 5.419 1.530) 6.611 1.920 ( -1.658 1.916 1.346) 2.869 1.952 ( -2.585 0.229 0.101) 2.597 2.021 ( -1.775 -2.514 -1.724) 3.527 2.050 ( -0.843 2.103 3.974) 4.575 2.109 ( -1.213 -3.146 4.387) 5.532 2.178 ( 2.025 -6.770 -0.658) 7.097 2.274 ( -1.034 4.774 -2.265) 5.384 2.393 ( -0.739 -3.243 -1.888) 3.825 2.424 ( 1.200 5.093 -1.884) 5.561 2.447 ( 2.002 0.512 -1.476) 2.539 2.477 ( 1.297 0.572 1.801) 2.292 2.566 ( 2.333 -0.104 -3.174) 3.941 2.582 ( 3.498 -5.298 1.337) 6.488 2.599 ( -0.910 -0.390 1.321) 1.651 2.766 ( 1.870 -1.553 -2.732) 3.657 2.834 ( -0.444 -7.989 0.589) 8.023 2.994 ( 0.930 4.950 -0.368) 5.050 3.130 ( 0.847 -6.424 -1.116) 6.575 3.230 ( -0.287 1.567 -2.462) 2.932 3.276 ( -1.619 -2.325 -1.053) 3.023 3.386 ( 0.950 0.259 -0.181) 1.001 3.403 ( 0.936 -1.020 -0.274) 1.411 3.808 ( 1.679 5.094 -1.590) 5.594 3.869 ( 2.227 -0.936 -0.134) 2.419 3.962 ( 0.620 0.611 0.596) 1.056 3.986 ( 0.938 -0.969 -0.134) 1.355 4.209 ( 0.587 4.932 -0.420) 4.985 4.305 ( 0.985 -3.944 -0.884) 4.160 4.655 ( -1.798 2.329 -1.023) 3.115 4.688 ( -3.079 -0.675 -0.715) 3.232 4.735 ( 0.525 4.955 1.536) 5.214 4.789 ( -0.936 0.856 -0.874) 1.540 4.849 ( -1.302 -1.043 0.265) 1.689 4.911 ( -0.297 -6.565 -0.162) 6.573 5.172 ( 4.253 5.323 0.587) 6.839 5.259 ( 3.474 -2.997 2.068) 5.032 5.539 ( 1.267 0.404 1.347) 1.893 5.549 ( 0.163 -0.766 0.796) 1.116 5.595 ( -1.327 0.782 -2.567) 2.994 5.614 ( -4.238 -0.954 -4.159) 6.014 6.208 ( 1.147 5.069 -3.525) 6.279 6.281 ( -0.128 -1.096 -5.115) 5.233 6.400 ( 0.978 -1.315 -0.743) 1.800 6.412 ( 1.591 -1.558 -1.532) 2.703 6.812 ( 0.523 0.035 0.605) 0.801 6.814 ( 0.514 -0.030 0.594) 0.786 9.397 ( 0.411 1.112 -3.897) 4.074 9.428 ( -3.057 -1.908 -5.134) 6.272 10.183 ( -0.468 0.259 1.297) 1.403 10.191 ( -1.759 -0.457 1.986) 2.692 10.601 ( -1.260 1.828 2.463) 3.316 10.633 ( -0.613 -0.946 1.675) 2.019 10.794 ( 0.807 2.730 3.737) 4.698 10.872 ( 1.957 -4.696 6.557) 8.299 ======================= Grid point 65 (31/66) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 1.365 0.000 17.522) 17.575 0.834 ( -3.823 0.000 19.115) 19.494 1.570 ( -1.108 0.000 -6.471) 6.565 1.681 ( 5.131 0.000 -7.415) 9.017 1.691 ( 5.181 0.000 36.428) 36.794 1.784 ( -2.004 0.000 0.402) 2.044 1.933 ( -1.276 0.000 3.472) 3.699 1.957 ( -1.120 0.000 0.113) 1.126 1.983 ( 3.360 0.000 -4.885) 5.929 2.045 ( -1.952 0.000 2.298) 3.015 2.053 ( -3.557 0.000 0.392) 3.579 2.176 ( -6.490 0.000 -1.008) 6.568 2.186 ( 3.821 0.000 -2.421) 4.523 2.257 ( 1.126 0.000 -1.741) 2.074 2.291 ( 3.184 0.000 2.274) 3.912 2.429 ( -0.418 0.000 -6.054) 6.069 2.462 ( 3.436 0.000 -2.354) 4.165 2.521 ( 1.446 0.000 2.079) 2.532 2.711 ( -3.346 0.000 0.125) 3.348 2.768 ( 0.229 0.000 0.614) 0.655 2.829 ( 1.345 0.000 2.133) 2.522 3.001 ( -0.927 0.000 -3.479) 3.601 3.044 ( -1.552 0.000 1.169) 1.942 3.086 ( -0.230 0.000 -2.145) 2.157 3.238 ( -1.621 0.000 -2.290) 2.806 3.343 ( 0.812 0.000 -3.518) 3.611 3.377 ( -0.975 0.000 -1.119) 1.484 3.433 ( 0.971 0.000 -4.860) 4.956 3.623 ( 0.878 0.000 2.584) 2.729 3.851 ( 0.078 0.000 1.631) 1.633 3.958 ( -1.105 0.000 2.255) 2.511 3.977 ( 1.527 0.000 -0.031) 1.527 4.253 ( 0.942 0.000 -4.912) 5.002 4.303 ( 0.226 0.000 -3.044) 3.053 4.556 ( 0.456 0.000 1.207) 1.291 4.603 ( -2.540 0.000 0.297) 2.558 4.693 ( 2.005 0.000 -2.624) 3.303 4.756 ( 0.048 0.000 -0.982) 0.983 4.826 ( -1.008 0.000 -1.667) 1.949 4.875 ( 0.131 0.000 -0.998) 1.006 5.121 ( -1.601 0.000 3.386) 3.746 5.254 ( -4.344 0.000 2.722) 5.126 5.503 ( -0.531 0.000 -2.362) 2.421 5.533 ( 5.769 0.000 -4.614) 7.387 5.623 ( 0.692 0.000 2.662) 2.751 5.746 ( 5.835 0.000 -1.283) 5.974 5.976 ( -1.208 0.000 1.784) 2.154 6.138 ( 0.116 0.000 -3.270) 3.272 6.433 ( -0.204 0.000 -1.102) 1.121 6.436 ( 0.313 0.000 -1.276) 1.313 6.828 ( 1.791 0.000 0.805) 1.964 6.854 ( 0.227 0.000 0.747) 0.781 9.298 ( 2.229 0.000 -3.691) 4.312 9.336 ( 2.257 0.000 -4.152) 4.726 10.139 ( -1.910 0.000 0.910) 2.116 10.211 ( 0.340 0.000 -0.030) 0.342 10.622 ( -1.190 0.000 2.923) 3.156 10.635 ( 0.956 0.000 3.701) 3.823 10.944 ( -0.918 0.000 7.715) 7.769 11.271 ( -3.951 0.000 -3.520) 5.292 ======================= Grid point 66 (32/66) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 7.271 0.000 15.291) 16.932 1.087 ( 17.943 0.000 11.639) 21.388 1.575 ( 4.917 0.000 -5.410) 7.311 1.700 ( -0.386 0.000 -0.509) 0.639 1.781 ( 2.535 0.000 -2.362) 3.465 1.865 ( -5.138 0.000 -0.176) 5.141 1.866 ( -6.268 0.000 4.654) 7.807 1.967 ( -1.477 0.000 -2.614) 3.003 1.992 ( 1.331 0.000 7.442) 7.560 2.052 ( -2.420 0.000 3.117) 3.947 2.081 ( 3.049 0.000 -1.341) 3.331 2.082 ( 5.865 0.000 11.364) 12.789 2.239 ( -0.799 0.000 -3.022) 3.125 2.263 ( 3.326 0.000 0.367) 3.347 2.347 ( 0.731 0.000 -3.708) 3.780 2.402 ( 1.210 0.000 -0.853) 1.481 2.475 ( -1.703 0.000 -2.731) 3.218 2.601 ( 4.505 0.000 5.255) 6.922 2.657 ( -0.787 0.000 0.805) 1.126 2.754 ( -1.940 0.000 -2.554) 3.207 2.822 ( -3.744 0.000 2.627) 4.573 2.948 ( -2.365 0.000 -1.988) 3.090 2.992 ( -5.032 0.000 -1.147) 5.161 3.082 ( 1.212 0.000 -2.070) 2.398 3.197 ( -0.431 0.000 -1.288) 1.358 3.339 ( -1.853 0.000 -1.737) 2.540 3.348 ( 1.995 0.000 -4.467) 4.893 3.417 ( 0.316 0.000 -4.431) 4.442 3.652 ( -0.694 0.000 5.760) 5.802 3.864 ( 0.156 0.000 0.586) 0.607 3.938 ( -1.889 0.000 0.858) 2.075 3.997 ( 0.321 0.000 0.422) 0.530 4.151 ( -5.983 0.000 -3.847) 7.113 4.297 ( 0.866 0.000 -2.701) 2.837 4.568 ( -0.365 0.000 3.025) 3.047 4.568 ( -1.195 0.000 0.890) 1.490 4.720 ( -1.297 0.000 -5.470) 5.621 4.748 ( 4.489 0.000 -2.436) 5.107 4.832 ( 1.410 0.000 1.518) 2.072 4.872 ( 0.750 0.000 -1.548) 1.720 5.097 ( -2.718 0.000 4.296) 5.084 5.224 ( -1.651 0.000 3.259) 3.654 5.465 ( -1.521 0.000 -1.278) 1.987 5.571 ( 0.902 0.000 -4.423) 4.514 5.651 ( 0.403 0.000 1.200) 1.266 5.830 ( 2.826 0.000 -5.726) 6.385 6.002 ( 2.998 0.000 1.200) 3.229 6.162 ( 4.674 0.000 -2.315) 5.216 6.424 ( -0.424 0.000 -1.569) 1.626 6.424 ( -0.829 0.000 -1.221) 1.476 6.851 ( -0.496 0.000 -0.441) 0.663 6.860 ( 0.917 0.000 0.278) 0.958 9.337 ( 0.083 0.000 -3.964) 3.965 9.363 ( 6.375 0.000 -6.639) 9.204 10.129 ( 0.452 0.000 1.054) 1.147 10.209 ( -0.436 0.000 -0.275) 0.516 10.636 ( 0.878 0.000 2.488) 2.638 10.695 ( 2.747 0.000 4.050) 4.894 10.940 ( -3.950 0.000 7.706) 8.659 11.113 ( -9.667 0.000 0.347) 9.673 ======================= Grid point 67 (33/66) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 10.626 0.000 10.097) 14.658 1.430 ( 5.800 0.000 4.098) 7.102 1.638 ( -1.599 0.000 1.294) 2.057 1.662 ( -1.141 0.000 10.974) 11.033 1.789 ( 0.048 0.000 -2.473) 2.473 1.792 ( -3.024 0.000 1.570) 3.408 1.862 ( 6.153 0.000 -3.912) 7.291 1.926 ( 0.190 0.000 -1.550) 1.562 1.954 ( -0.535 0.000 -0.970) 1.107 2.053 ( 1.054 0.000 -0.137) 1.063 2.073 ( -3.241 0.000 -6.434) 7.204 2.199 ( 1.117 0.000 -2.489) 2.728 2.293 ( 1.396 0.000 0.141) 1.403 2.329 ( 3.391 0.000 3.960) 5.213 2.348 ( 3.400 0.000 0.643) 3.461 2.416 ( -1.179 0.000 -0.024) 1.179 2.419 ( -1.225 0.000 -0.235) 1.247 2.598 ( -8.595 0.000 0.865) 8.638 2.701 ( -8.670 0.000 0.975) 8.725 2.717 ( 2.532 0.000 -4.927) 5.540 2.749 ( 5.226 0.000 8.475) 9.956 2.834 ( -8.356 0.000 0.972) 8.412 2.919 ( 0.456 0.000 -1.019) 1.116 3.106 ( 3.025 0.000 -4.532) 5.449 3.223 ( 2.684 0.000 -0.005) 2.684 3.301 ( -0.763 0.000 -1.375) 1.573 3.363 ( 1.991 0.000 -5.655) 5.996 3.396 ( -0.208 0.000 -3.188) 3.195 3.660 ( -2.216 0.000 8.136) 8.433 3.849 ( -1.034 0.000 -2.297) 2.519 3.899 ( -2.140 0.000 1.113) 2.412 3.989 ( -1.474 0.000 0.277) 1.500 4.063 ( -2.097 0.000 1.855) 2.799 4.302 ( 1.064 0.000 -2.662) 2.867 4.564 ( -0.088 0.000 1.650) 1.652 4.582 ( -0.443 0.000 4.864) 4.884 4.680 ( 0.557 0.000 -4.242) 4.279 4.783 ( 0.302 0.000 -3.159) 3.174 4.882 ( 2.741 0.000 1.130) 2.965 4.933 ( 6.158 0.000 -1.633) 6.371 5.072 ( -2.312 0.000 4.989) 5.499 5.205 ( -1.551 0.000 2.235) 2.721 5.444 ( -0.336 0.000 0.523) 0.622 5.538 ( -1.147 0.000 -5.180) 5.306 5.643 ( -1.300 0.000 -0.511) 1.397 5.809 ( -1.194 0.000 -2.963) 3.195 6.100 ( 6.247 0.000 0.371) 6.258 6.253 ( 4.065 0.000 -1.630) 4.379 6.376 ( -3.530 0.000 -0.156) 3.533 6.411 ( 1.123 0.000 -4.317) 4.460 6.830 ( -0.998 0.000 -1.756) 2.020 6.862 ( -0.521 0.000 -1.140) 1.253 9.304 ( -1.136 0.000 -2.909) 3.123 9.446 ( 6.133 0.000 -9.263) 11.109 10.164 ( 2.383 0.000 0.317) 2.404 10.196 ( -0.559 0.000 -0.373) 0.672 10.678 ( 1.908 0.000 2.586) 3.213 10.779 ( 3.234 0.000 4.750) 5.746 10.881 ( -5.991 0.000 7.020) 9.229 10.932 ( -9.207 0.000 2.447) 9.526 ======================= Grid point 68 (34/66) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( -12.226 0.000 10.412) 16.059 1.482 ( 4.955 0.000 7.582) 9.058 1.486 ( -9.585 0.000 6.056) 11.338 1.719 ( -3.550 0.000 -1.013) 3.691 1.799 ( 1.787 0.000 -3.682) 4.093 1.806 ( 4.848 0.000 5.149) 7.072 1.916 ( -5.138 0.000 1.515) 5.356 1.927 ( -4.802 0.000 2.462) 5.396 1.950 ( -1.761 0.000 -2.182) 2.804 2.043 ( 7.464 0.000 -7.163) 10.345 2.099 ( 1.845 0.000 3.132) 3.635 2.226 ( 2.244 0.000 -2.096) 3.071 2.245 ( -5.386 0.000 -1.021) 5.482 2.292 ( 1.840 0.000 -4.529) 4.888 2.325 ( -4.718 0.000 -0.609) 4.757 2.406 ( -6.788 0.000 -2.587) 7.265 2.427 ( 0.901 0.000 0.410) 0.990 2.503 ( 5.439 0.000 3.889) 6.686 2.611 ( 0.374 0.000 0.310) 0.486 2.677 ( -7.139 0.000 1.774) 7.356 2.744 ( 2.017 0.000 -3.734) 4.244 2.922 ( 5.169 0.000 6.805) 8.546 2.946 ( 3.006 0.000 -2.277) 3.770 3.151 ( 4.481 0.000 -6.028) 7.511 3.270 ( 1.781 0.000 -0.973) 2.029 3.304 ( 1.622 0.000 0.156) 1.629 3.337 ( -0.565 0.000 -6.531) 6.555 3.389 ( 0.162 0.000 -0.929) 0.943 3.662 ( -1.789 0.000 6.527) 6.767 3.824 ( 0.115 0.000 -2.309) 2.312 3.892 ( 0.656 0.000 2.901) 2.974 3.947 ( -2.431 0.000 -0.246) 2.444 4.064 ( 0.129 0.000 3.253) 3.256 4.308 ( 1.126 0.000 -2.911) 3.121 4.577 ( 0.463 0.000 1.813) 1.871 4.592 ( -1.497 0.000 3.834) 4.116 4.700 ( 2.642 0.000 -0.850) 2.776 4.762 ( 0.021 0.000 -3.374) 3.374 4.937 ( 1.877 0.000 -0.113) 1.881 5.002 ( 0.085 0.000 -2.577) 2.578 5.066 ( -1.131 0.000 4.952) 5.079 5.227 ( 3.228 0.000 3.199) 4.545 5.453 ( 0.192 0.000 1.653) 1.664 5.489 ( -0.245 0.000 -4.490) 4.496 5.610 ( -0.956 0.000 -1.161) 1.504 5.765 ( -1.832 0.000 -3.321) 3.793 6.235 ( 7.153 0.000 -0.391) 7.164 6.268 ( -1.516 0.000 -0.861) 1.743 6.282 ( -6.208 0.000 0.805) 6.260 6.436 ( 3.747 0.000 -5.438) 6.604 6.799 ( -0.754 0.000 -1.832) 1.981 6.830 ( -1.525 0.000 -2.190) 2.669 9.273 ( -0.285 0.000 -2.122) 2.142 9.484 ( 3.180 0.000 -10.768) 11.227 10.188 ( -0.092 0.000 -0.077) 0.120 10.207 ( 1.657 0.000 -0.569) 1.752 10.738 ( 2.460 0.000 3.492) 4.271 10.775 ( -7.145 0.000 2.595) 7.601 10.796 ( -6.148 0.000 6.127) 8.680 10.892 ( 4.572 0.000 6.090) 7.615 ======================= Grid point 69 (35/66) ======================= q-point: (-0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.180 ( -11.791 0.000 18.193) 21.680 1.207 ( -18.772 0.000 12.039) 22.301 1.568 ( -23.978 0.000 9.209) 25.686 1.659 ( 4.842 0.000 2.304) 5.363 1.665 ( -1.603 0.000 -1.043) 1.912 1.825 ( 2.413 0.000 -1.981) 3.122 1.873 ( -0.003 0.000 4.195) 4.195 1.891 ( 3.271 0.000 -2.439) 4.080 1.911 ( -2.913 0.000 1.166) 3.137 2.089 ( -0.873 0.000 -6.407) 6.466 2.161 ( 2.339 0.000 3.000) 3.804 2.176 ( -2.711 0.000 -0.692) 2.798 2.209 ( -1.070 0.000 -1.416) 1.775 2.282 ( -0.048 0.000 -1.590) 1.591 2.350 ( 0.106 0.000 0.077) 0.131 2.353 ( 2.593 0.000 -3.427) 4.297 2.438 ( 1.950 0.000 0.186) 1.958 2.571 ( -3.812 0.000 -0.302) 3.823 2.640 ( 5.410 0.000 4.849) 7.265 2.661 ( 4.556 0.000 -1.113) 4.690 2.747 ( 0.633 0.000 -3.823) 3.875 3.004 ( 4.000 0.000 -3.069) 5.042 3.024 ( 2.769 0.000 2.287) 3.591 3.165 ( -0.943 0.000 -5.978) 6.052 3.281 ( 0.528 0.000 -2.562) 2.616 3.331 ( 4.163 0.000 -4.480) 6.116 3.351 ( 2.114 0.000 1.372) 2.520 3.378 ( -0.449 0.000 -1.281) 1.357 3.650 ( -2.208 0.000 2.092) 3.041 3.828 ( 1.021 0.000 -0.572) 1.170 3.916 ( -0.117 0.000 0.124) 0.170 3.942 ( 1.789 0.000 2.559) 3.123 4.096 ( 1.436 0.000 2.816) 3.161 4.314 ( 1.114 0.000 -2.925) 3.130 4.564 ( -2.265 0.000 1.185) 2.557 4.606 ( 1.256 0.000 2.141) 2.483 4.739 ( -0.888 0.000 -3.557) 3.666 4.750 ( 1.600 0.000 1.732) 2.358 4.930 ( -2.098 0.000 -1.882) 2.818 4.939 ( -3.426 0.000 -1.494) 3.737 5.087 ( 0.726 0.000 3.397) 3.474 5.314 ( 2.905 0.000 0.394) 2.932 5.461 ( 0.782 0.000 -0.674) 1.032 5.518 ( 4.564 0.000 0.903) 4.653 5.609 ( 0.395 0.000 1.640) 1.687 5.674 ( -5.337 0.000 -6.109) 8.112 6.149 ( -7.447 0.000 1.266) 7.554 6.211 ( -2.300 0.000 -3.586) 4.260 6.359 ( 5.391 0.000 -1.113) 5.505 6.465 ( 1.241 0.000 -3.239) 3.468 6.792 ( -0.839 0.000 -1.465) 1.689 6.796 ( 1.117 0.000 -0.087) 1.121 9.273 ( 1.558 0.000 -2.245) 2.732 9.442 ( -1.404 0.000 -10.234) 10.330 10.191 ( 0.302 0.000 0.128) 0.328 10.213 ( -0.563 0.000 -1.010) 1.156 10.671 ( -4.777 0.000 2.859) 5.567 10.713 ( -5.277 0.000 5.233) 7.431 10.816 ( 2.734 0.000 5.112) 5.797 11.054 ( 8.398 0.000 5.671) 10.133 ======================= Grid point 70 (36/66) ======================= q-point: (-0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( -21.503 0.000 12.617) 24.932 0.934 ( -15.824 0.000 16.838) 23.106 1.423 ( -1.876 0.000 32.867) 32.921 1.658 ( 1.688 0.000 -3.305) 3.711 1.660 ( -3.448 0.000 -3.582) 4.971 1.845 ( -3.501 0.000 -0.475) 3.533 1.886 ( 3.216 0.000 2.556) 4.108 1.923 ( 2.376 0.000 2.239) 3.264 1.937 ( 2.612 0.000 -2.270) 3.461 2.059 ( 1.075 0.000 -0.177) 1.090 2.142 ( -4.436 0.000 0.688) 4.489 2.165 ( 0.707 0.000 -4.388) 4.444 2.226 ( 1.882 0.000 1.665) 2.513 2.248 ( -0.189 0.000 -2.313) 2.320 2.295 ( -4.334 0.000 -0.138) 4.336 2.408 ( 3.518 0.000 -2.855) 4.531 2.460 ( 0.366 0.000 -3.363) 3.382 2.520 ( -1.451 0.000 -0.256) 1.473 2.733 ( 1.728 0.000 -3.511) 3.913 2.749 ( 0.417 0.000 5.950) 5.964 2.759 ( 4.693 0.000 0.540) 4.724 3.036 ( 0.575 0.000 -5.257) 5.289 3.058 ( -0.159 0.000 1.013) 1.026 3.102 ( -0.795 0.000 -3.008) 3.112 3.269 ( -0.344 0.000 -2.149) 2.177 3.354 ( -0.133 0.000 -2.576) 2.580 3.384 ( 0.613 0.000 0.215) 0.649 3.410 ( 4.299 0.000 -4.189) 6.003 3.614 ( -1.330 0.000 0.582) 1.452 3.846 ( 0.348 0.000 0.459) 0.576 3.940 ( 2.009 0.000 0.047) 2.010 3.962 ( -0.884 0.000 2.879) 3.012 4.170 ( 5.347 0.000 1.518) 5.558 4.314 ( 0.509 0.000 -2.917) 2.961 4.543 ( -0.110 0.000 0.669) 0.678 4.634 ( -0.196 0.000 1.474) 1.487 4.696 ( -0.665 0.000 -3.294) 3.361 4.762 ( -1.282 0.000 1.878) 2.274 4.867 ( -1.733 0.000 -3.356) 3.777 4.888 ( -1.407 0.000 -0.219) 1.424 5.117 ( 0.251 0.000 2.711) 2.722 5.342 ( -0.725 0.000 -1.794) 1.934 5.489 ( 2.544 0.000 -1.988) 3.228 5.502 ( -4.343 0.000 -4.909) 6.554 5.618 ( -1.121 0.000 2.947) 3.153 5.644 ( 4.684 0.000 3.240) 5.695 6.028 ( -5.142 0.000 1.629) 5.394 6.161 ( -0.338 0.000 -4.472) 4.485 6.424 ( 2.046 0.000 -1.445) 2.505 6.452 ( -0.751 0.000 -1.698) 1.857 6.792 ( 1.193 0.000 0.162) 1.204 6.831 ( 1.556 0.000 1.088) 1.898 9.304 ( 2.843 0.000 -3.219) 4.295 9.339 ( -3.212 0.000 -5.941) 6.753 10.181 ( -2.144 0.000 -0.268) 2.160 10.200 ( 0.604 0.000 0.070) 0.608 10.623 ( -1.876 0.000 3.356) 3.845 10.651 ( -3.594 0.000 3.999) 5.377 10.895 ( 1.603 0.000 6.776) 6.963 11.246 ( 7.566 0.000 -0.325) 7.573 ======================= Grid point 71 (37/66) ======================= q-point: ( 0.00 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 6.748 10.758 13.984) 18.889 1.083 ( -3.302 15.175 16.636) 22.758 1.564 ( -1.484 0.763 -5.196) 5.457 1.710 ( 1.275 -0.737 -4.452) 4.689 1.750 ( 2.175 -3.636 5.206) 6.713 1.787 ( 2.134 5.308 23.119) 23.816 1.883 ( 4.185 1.262 5.585) 7.092 1.914 ( -4.919 -4.019 2.495) 6.825 1.989 ( -2.288 -0.341 -3.353) 4.073 2.008 ( -2.301 -1.570 1.514) 3.170 2.089 ( 1.765 3.600 0.101) 4.011 2.141 ( -0.921 -3.164 -2.363) 4.055 2.213 ( -1.433 2.760 -2.032) 3.715 2.267 ( 0.735 1.202 -1.136) 1.809 2.338 ( 2.433 2.924 -1.145) 3.973 2.432 ( 0.372 -0.758 -4.500) 4.578 2.471 ( 1.230 2.297 -2.510) 3.618 2.549 ( 1.502 1.247 0.581) 2.037 2.719 ( -1.469 0.688 -1.229) 2.036 2.738 ( -0.844 -3.576 2.294) 4.332 2.779 ( 1.631 -3.329 1.042) 3.851 2.978 ( 1.467 -1.049 -1.000) 2.062 3.023 ( -2.257 -2.872 2.526) 4.441 3.105 ( -0.300 1.240 -3.890) 4.094 3.175 ( -2.432 -2.967 -0.662) 3.892 3.339 ( -0.374 -5.658 -0.256) 5.676 3.374 ( 0.069 -0.229 -0.343) 0.418 3.408 ( 2.603 -3.876 -2.652) 5.369 3.591 ( -0.907 5.121 -3.127) 6.068 3.913 ( -0.587 1.305 -0.329) 1.468 3.965 ( -1.364 0.474 0.801) 1.651 3.982 ( 1.308 0.345 0.045) 1.354 4.202 ( 0.738 -1.477 -0.568) 1.746 4.309 ( 0.181 -0.651 -3.920) 3.978 4.553 ( -0.896 0.707 -0.718) 1.349 4.647 ( 0.886 1.074 0.344) 1.435 4.669 ( 0.114 1.164 -1.450) 1.863 4.791 ( 0.877 1.189 1.374) 2.018 4.865 ( -1.215 0.233 -1.500) 1.944 4.872 ( -1.230 1.356 -5.115) 5.433 5.126 ( -1.097 1.422 2.940) 3.446 5.259 ( -4.203 0.219 2.325) 4.808 5.492 ( 1.023 -0.778 -2.927) 3.196 5.539 ( 3.763 0.583 -2.949) 4.816 5.601 ( 0.145 -1.806 2.233) 2.876 5.700 ( 3.204 -3.141 0.227) 4.492 6.049 ( 1.308 5.167 -1.406) 5.513 6.146 ( 0.123 0.727 -3.170) 3.254 6.410 ( -0.188 -1.612 -1.063) 1.940 6.426 ( 0.484 -1.199 -1.351) 1.870 6.844 ( 1.587 1.117 0.442) 1.990 6.857 ( 0.322 0.296 0.791) 0.903 9.302 ( 2.085 0.332 -3.647) 4.214 9.333 ( 2.210 -0.314 -4.041) 4.617 10.154 ( -2.018 1.162 0.674) 2.425 10.207 ( -0.003 -0.374 0.176) 0.413 10.648 ( 0.287 2.160 2.928) 3.650 10.653 ( -0.184 1.712 3.529) 3.927 10.928 ( -1.041 -1.339 7.199) 7.396 11.171 ( -3.178 -7.948 0.037) 8.561 ======================= Grid point 72 (38/66) ======================= q-point: ( 0.17 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 11.539 13.350 10.733) 20.653 1.194 ( 9.807 10.238 11.327) 18.146 1.561 ( 4.062 -0.239 -4.736) 6.244 1.686 ( -2.610 -1.189 -0.131) 2.871 1.737 ( -4.983 -4.206 1.444) 6.678 1.845 ( -1.013 -2.503 -3.506) 4.425 1.894 ( -2.372 -3.010 2.859) 4.781 1.927 ( 3.853 0.327 -0.660) 3.923 1.982 ( -2.435 1.394 4.911) 5.656 2.075 ( 3.279 1.655 9.951) 10.608 2.106 ( -0.582 3.379 -1.677) 3.817 2.149 ( 3.300 0.562 0.881) 3.462 2.214 ( 2.826 1.480 4.165) 5.246 2.267 ( -0.165 -0.936 -1.710) 1.957 2.361 ( 0.222 2.057 -3.412) 3.991 2.387 ( -0.970 -0.101 -1.084) 1.458 2.485 ( 0.613 0.231 -3.042) 3.111 2.613 ( 3.623 0.721 3.629) 5.179 2.670 ( -1.135 0.503 -0.214) 1.260 2.749 ( -1.103 -0.372 -2.030) 2.340 2.763 ( -2.697 -4.246 1.253) 5.184 2.958 ( -4.708 -1.315 -2.262) 5.386 2.981 ( -1.926 0.204 1.880) 2.700 3.075 ( -0.373 -0.378 -2.549) 2.604 3.155 ( 0.522 -1.368 1.480) 2.082 3.309 ( -1.508 -2.730 -1.323) 3.388 3.382 ( 0.550 -0.030 -0.326) 0.639 3.434 ( 1.094 -3.416 -2.658) 4.464 3.577 ( 0.468 1.753 0.414) 1.861 3.882 ( -1.546 -1.016 -2.400) 3.031 3.938 ( -1.717 0.074 0.190) 1.729 3.995 ( -0.186 -0.178 0.732) 0.776 4.168 ( -2.817 2.076 -1.049) 3.653 4.296 ( 0.665 -0.372 -2.737) 2.841 4.535 ( -0.527 -0.054 0.483) 0.717 4.661 ( -1.050 4.534 1.451) 4.874 4.668 ( 0.993 -2.068 -3.671) 4.329 4.810 ( 1.713 2.462 -1.969) 3.588 4.834 ( 0.625 0.595 -0.338) 0.926 4.868 ( 1.620 -0.238 -0.905) 1.871 5.102 ( -2.785 0.708 3.888) 4.835 5.220 ( -2.129 -0.496 2.705) 3.478 5.465 ( -1.361 0.098 -1.623) 2.120 5.576 ( 1.268 0.343 -3.486) 3.725 5.623 ( 0.375 -2.276 0.919) 2.483 5.763 ( 3.201 -4.292 -2.185) 5.783 6.069 ( 1.501 4.333 -1.741) 4.905 6.175 ( 4.834 1.073 -2.766) 5.672 6.393 ( -1.158 -1.802 -1.099) 2.407 6.422 ( -0.299 -0.929 -1.479) 1.772 6.855 ( -0.520 0.389 -0.348) 0.736 6.866 ( 0.505 0.456 0.015) 0.680 9.339 ( 0.809 0.193 -4.020) 4.105 9.360 ( 5.581 -0.270 -5.957) 8.167 10.138 ( 0.148 0.854 1.054) 1.365 10.204 ( -0.409 -0.522 0.083) 0.669 10.659 ( 0.440 2.070 2.361) 3.171 10.707 ( 2.248 1.121 3.868) 4.612 10.920 ( -3.809 -1.647 7.138) 8.257 11.056 ( -7.855 -4.702 1.581) 9.290 ======================= Grid point 73 (39/66) ======================= q-point: ( 0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 5.300 8.238 8.181) 12.762 1.475 ( 1.669 3.539 3.073) 4.975 1.589 ( -1.024 -0.532 7.905) 7.989 1.644 ( 0.500 -2.694 0.915) 2.889 1.710 ( 5.413 -5.270 -2.929) 8.102 1.822 ( 2.656 0.486 -3.574) 4.480 1.837 ( -6.049 -0.220 2.282) 6.469 1.931 ( -4.273 -1.731 1.599) 4.879 2.003 ( 2.885 3.519 0.486) 4.576 2.114 ( 3.584 7.416 -1.801) 8.431 2.145 ( 1.057 3.081 -5.837) 6.684 2.158 ( 1.105 -3.713 0.955) 3.990 2.248 ( 0.630 -3.494 -2.850) 4.553 2.316 ( 0.783 -0.142 0.344) 0.866 2.360 ( 0.482 2.403 1.659) 2.960 2.391 ( 0.926 -1.723 2.129) 2.891 2.467 ( -1.140 1.882 0.585) 2.277 2.593 ( -8.151 -1.519 -0.005) 8.291 2.677 ( 0.540 -3.896 -4.595) 6.048 2.724 ( -3.908 1.769 -1.106) 4.429 2.749 ( 4.896 1.157 7.469) 9.005 2.812 ( -6.944 -0.962 0.080) 7.011 2.973 ( 0.386 3.877 2.206) 4.477 3.064 ( 0.840 -2.979 -3.595) 4.744 3.192 ( 1.714 -1.632 1.749) 2.943 3.286 ( 0.138 -1.357 -1.157) 1.789 3.388 ( 0.252 -0.085 -0.400) 0.480 3.421 ( 0.042 -0.280 -4.877) 4.885 3.605 ( 0.575 -0.394 4.781) 4.832 3.835 ( -1.179 -1.645 -3.251) 3.830 3.906 ( -1.129 0.415 -0.267) 1.232 3.982 ( -1.613 -0.510 0.886) 1.909 4.120 ( -1.938 4.238 1.507) 4.898 4.298 ( 0.816 -0.595 -2.446) 2.646 4.548 ( 1.009 0.086 2.614) 2.803 4.632 ( -0.712 0.514 -1.112) 1.417 4.680 ( 0.841 2.692 0.811) 2.935 4.813 ( -0.229 2.388 -2.774) 3.667 4.875 ( 2.971 -0.629 0.707) 3.118 4.938 ( 5.349 0.173 -1.588) 5.582 5.073 ( -2.499 0.190 4.702) 5.328 5.192 ( -1.767 -1.368 1.804) 2.872 5.442 ( -0.331 0.122 -0.466) 0.585 5.563 ( -0.219 1.668 -3.764) 4.123 5.612 ( -1.446 -2.281 -0.590) 2.765 5.784 ( 0.369 -2.290 -2.476) 3.393 6.123 ( 4.747 2.071 -0.192) 5.183 6.261 ( 4.139 0.554 -2.061) 4.657 6.350 ( -2.601 -2.095 -0.905) 3.460 6.398 ( -0.603 -1.186 -2.718) 3.026 6.834 ( -1.033 0.376 -1.668) 1.997 6.861 ( -0.691 -0.078 -1.223) 1.407 9.319 ( -0.447 1.372 -3.220) 3.529 9.434 ( 5.515 -1.088 -8.292) 10.017 10.166 ( 1.641 0.231 0.720) 1.807 10.196 ( -0.144 -0.091 -0.069) 0.184 10.692 ( 1.377 1.236 2.535) 3.139 10.777 ( 2.516 -0.188 4.432) 5.100 10.863 ( -5.591 -1.562 6.011) 8.357 10.910 ( -7.937 -1.848 3.002) 8.685 ======================= Grid point 74 (40/66) ======================= q-point: (-0.50 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -13.151 -2.309 11.776) 17.803 1.489 ( -10.497 0.741 4.336) 11.381 1.513 ( 2.104 -2.148 1.088) 3.197 1.704 ( 1.347 1.633 4.030) 4.553 1.740 ( -3.266 -1.560 0.109) 3.621 1.802 ( -1.368 -2.930 -1.145) 3.430 1.895 ( 2.398 2.156 4.684) 5.687 1.911 ( 6.505 0.767 -2.572) 7.036 2.042 ( 0.257 4.136 1.004) 4.264 2.124 ( 1.557 -0.066 -3.433) 3.770 2.167 ( -5.270 1.900 0.392) 5.616 2.190 ( 3.054 3.802 -2.775) 5.610 2.249 ( 0.354 -0.664 -3.605) 3.683 2.281 ( -1.131 2.070 -2.568) 3.487 2.342 ( -1.148 0.048 0.317) 1.192 2.384 ( -3.276 2.908 1.846) 4.753 2.453 ( 0.535 -4.337 1.547) 4.636 2.489 ( -1.200 0.828 -0.458) 1.529 2.591 ( -2.619 -1.867 -0.940) 3.351 2.688 ( -0.518 0.359 0.237) 0.674 2.746 ( -0.456 -0.134 -1.793) 1.855 2.873 ( 2.743 -0.406 5.987) 6.598 3.017 ( 3.408 2.921 -2.223) 5.009 3.071 ( 1.655 -5.161 -1.842) 5.725 3.226 ( 1.011 -2.742 -0.041) 2.923 3.302 ( 2.065 -0.157 -1.495) 2.554 3.382 ( -0.473 0.517 -2.468) 2.565 3.393 ( -0.279 -0.181 -2.175) 2.201 3.643 ( 0.521 0.591 4.200) 4.273 3.817 ( 0.941 -1.111 -1.862) 2.364 3.903 ( 0.759 0.943 0.767) 1.433 3.949 ( -1.514 -0.113 -0.036) 1.519 4.107 ( -0.589 3.709 2.403) 4.458 4.300 ( 0.916 -0.904 -2.623) 2.922 4.592 ( 1.271 1.439 3.093) 3.640 4.631 ( 0.368 2.191 1.092) 2.476 4.709 ( 1.689 1.935 0.792) 2.687 4.787 ( -0.493 2.257 -3.234) 3.974 4.929 ( 1.585 -0.842 -0.396) 1.838 4.983 ( -0.905 -1.966 -1.526) 2.648 5.070 ( -0.387 0.546 3.913) 3.970 5.204 ( 2.515 -2.055 2.641) 4.186 5.447 ( 1.103 0.237 0.147) 1.138 5.535 ( -0.725 3.447 -2.994) 4.623 5.581 ( -0.349 -2.415 -0.767) 2.558 5.756 ( -1.553 -1.151 -3.642) 4.123 6.227 ( 2.821 -0.266 -0.128) 2.837 6.263 ( -0.816 0.222 -0.296) 0.896 6.298 ( -2.485 0.584 -0.282) 2.568 6.401 ( 3.171 -3.041 -4.559) 6.332 6.803 ( -0.826 0.325 -1.815) 2.021 6.829 ( -1.427 -0.139 -2.117) 2.557 9.295 ( -0.104 2.027 -2.531) 3.244 9.467 ( 2.655 -1.578 -9.480) 9.971 10.182 ( -0.029 -0.124 0.530) 0.545 10.214 ( 1.503 0.175 -0.461) 1.582 10.737 ( 0.644 0.043 3.558) 3.616 10.772 ( -4.786 -0.150 2.697) 5.496 10.794 ( -5.987 -0.300 5.393) 8.063 10.869 ( 3.860 -2.017 5.465) 6.988 ======================= Grid point 75 (41/66) ======================= q-point: (-0.33 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -15.996 -3.495 15.976) 22.876 1.236 ( -14.627 3.398 11.586) 18.967 1.586 ( 3.992 -9.565 -0.937) 10.407 1.659 ( -3.668 -5.118 4.772) 7.901 1.725 ( -2.581 5.398 -0.054) 5.983 1.805 ( -7.730 11.236 8.731) 16.193 1.841 ( -2.556 4.133 2.581) 5.503 1.991 ( 1.434 4.106 -2.688) 5.113 2.027 ( -1.620 4.019 -0.500) 4.362 2.040 ( -1.133 -1.349 -2.247) 2.855 2.140 ( -0.752 -2.126 -0.969) 2.454 2.192 ( -0.408 0.814 -1.504) 1.758 2.225 ( 1.750 0.209 -2.619) 3.157 2.281 ( 0.297 2.306 -1.243) 2.637 2.355 ( -1.370 0.110 -0.894) 1.640 2.376 ( 0.519 2.460 -0.379) 2.542 2.426 ( 2.099 -1.559 0.970) 2.789 2.553 ( -0.163 -0.292 1.095) 1.145 2.589 ( 5.529 -5.132 -2.001) 7.805 2.712 ( 1.753 2.003 3.992) 4.798 2.735 ( 0.492 -1.095 -3.803) 3.988 2.927 ( 0.918 -1.675 2.343) 3.023 3.055 ( 1.982 -5.685 -4.634) 7.597 3.100 ( 1.559 0.784 -0.179) 1.755 3.240 ( 1.116 -4.291 -1.916) 4.830 3.327 ( 1.140 -1.239 -4.397) 4.708 3.355 ( -0.272 0.314 -0.227) 0.473 3.389 ( 0.511 -0.069 -1.169) 1.277 3.659 ( -0.636 2.713 0.840) 2.910 3.847 ( 2.346 0.089 0.416) 2.384 3.917 ( 0.512 0.962 0.417) 1.166 3.960 ( 2.127 0.430 0.098) 2.172 4.119 ( 0.524 2.590 1.987) 3.306 4.308 ( 1.352 -0.913 -2.670) 3.129 4.600 ( -1.612 3.033 0.842) 3.537 4.657 ( 1.286 3.958 1.249) 4.344 4.736 ( -0.876 -0.234 -1.258) 1.551 4.769 ( 0.630 1.808 -0.213) 1.927 4.891 ( -2.853 -1.870 -1.633) 3.782 4.964 ( -0.424 -0.161 -2.001) 2.051 5.081 ( -0.202 0.275 3.658) 3.674 5.285 ( 3.422 -2.377 1.385) 4.391 5.485 ( 0.845 1.635 -1.304) 2.255 5.523 ( 3.274 0.492 -0.221) 3.318 5.597 ( 0.756 -0.860 2.254) 2.528 5.665 ( -5.267 -0.921 -6.153) 8.152 6.147 ( -5.341 0.592 0.182) 5.376 6.230 ( -2.739 1.236 -2.915) 4.186 6.354 ( 4.862 -0.549 -1.135) 5.023 6.431 ( 1.338 -2.830 -2.523) 4.021 6.796 ( 0.204 0.193 -0.865) 0.909 6.798 ( 0.386 0.252 -0.551) 0.718 9.290 ( 1.086 1.531 -2.604) 3.210 9.426 ( -1.488 -1.439 -8.795) 9.036 10.186 ( 0.147 0.118 0.501) 0.535 10.226 ( -0.042 0.513 -0.678) 0.851 10.676 ( -4.397 0.444 2.983) 5.332 10.715 ( -4.447 0.115 4.653) 6.437 10.815 ( 2.343 0.071 4.795) 5.338 11.001 ( 6.307 -4.349 5.514) 9.439 ======================= Grid point 76 (42/66) ======================= q-point: (-0.17 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( -14.122 3.315 13.467) 19.794 1.113 ( -9.046 7.870 19.328) 22.745 1.623 ( -5.234 13.277 15.608) 21.150 1.654 ( -1.064 -3.208 1.348) 3.639 1.666 ( 3.411 -6.859 -0.332) 7.668 1.737 ( -3.120 1.020 10.686) 11.179 1.827 ( -0.049 2.599 -2.794) 3.816 1.971 ( -1.609 -1.439 1.793) 2.806 1.997 ( 0.284 5.004 -3.437) 6.077 2.056 ( 0.686 2.900 0.275) 2.993 2.111 ( -2.297 -4.356 -2.463) 5.507 2.172 ( -1.103 -2.452 -2.651) 3.775 2.237 ( -0.063 0.615 0.343) 0.707 2.260 ( 0.253 4.019 -2.406) 4.690 2.320 ( -0.260 1.743 -0.903) 1.980 2.412 ( 2.648 0.564 -2.918) 3.981 2.466 ( 1.223 1.108 -0.529) 1.733 2.541 ( -0.031 0.715 -1.502) 1.664 2.700 ( 4.285 -4.718 1.504) 6.548 2.723 ( 1.245 -1.201 -3.868) 4.237 2.761 ( -0.759 -0.212 5.332) 5.389 2.950 ( 1.517 -2.534 -1.218) 3.195 3.047 ( -0.924 -4.551 -0.209) 4.649 3.119 ( 0.891 1.663 -2.713) 3.305 3.226 ( -1.513 -3.717 -2.018) 4.492 3.325 ( 1.032 -7.345 -0.620) 7.443 3.371 ( 2.010 -0.401 -2.366) 3.130 3.389 ( 0.134 0.480 -1.721) 1.792 3.632 ( -1.463 5.079 -2.048) 5.668 3.898 ( 1.791 1.280 1.262) 2.537 3.947 ( 2.040 0.841 -0.054) 2.208 3.982 ( -0.294 0.938 0.116) 0.989 4.156 ( 2.334 0.358 1.873) 3.014 4.317 ( 1.108 -0.624 -3.281) 3.518 4.572 ( -0.899 2.495 -0.409) 2.684 4.652 ( -1.529 1.236 -0.314) 1.991 4.700 ( -1.703 0.762 -1.535) 2.416 4.769 ( -0.108 0.660 1.792) 1.913 4.870 ( 0.571 -0.400 -0.969) 1.194 4.931 ( -0.955 2.219 -4.302) 4.934 5.108 ( 0.659 0.629 3.377) 3.498 5.332 ( -0.299 -1.118 -0.485) 1.255 5.487 ( 0.698 0.209 -3.034) 3.121 5.514 ( -2.950 0.603 -4.300) 5.249 5.604 ( -0.289 -1.068 2.022) 2.305 5.628 ( 3.210 -1.403 3.062) 4.653 6.064 ( -2.691 3.179 -0.015) 4.166 6.174 ( -0.855 1.057 -4.084) 4.304 6.411 ( 1.699 -1.149 -1.484) 2.531 6.426 ( -0.219 -2.133 -1.437) 2.581 6.807 ( 1.604 1.057 0.108) 1.924 6.831 ( 1.639 0.070 1.112) 1.982 9.307 ( 2.166 0.306 -3.358) 4.008 9.336 ( -2.548 -0.295 -5.362) 5.944 10.188 ( -0.748 0.617 0.179) 0.986 10.209 ( -0.803 0.606 -0.053) 1.008 10.633 ( -1.648 1.054 3.488) 3.999 10.669 ( -2.639 1.397 3.595) 4.673 10.885 ( 1.330 -0.669 6.301) 6.475 11.146 ( 4.893 -7.804 2.293) 9.492 ======================= Grid point 77 (43/66) ======================= q-point: ( 0.00 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 8.537 17.179 7.209) 20.493 1.369 ( 1.303 11.185 16.014) 19.577 1.498 ( 4.959 -13.054 3.127) 14.310 1.569 ( 2.479 -7.243 7.947) 11.035 1.714 ( -1.141 4.032 -1.588) 4.481 1.815 ( -4.326 -1.402 1.788) 4.886 1.849 ( -6.182 -2.204 -0.593) 6.590 1.870 ( -3.368 -5.677 -3.400) 7.426 2.068 ( 1.190 7.250 6.568) 9.855 2.097 ( 0.281 5.618 -0.884) 5.694 2.141 ( 1.120 1.655 -2.136) 2.926 2.188 ( -0.896 4.567 6.097) 7.670 2.225 ( -1.042 -0.567 -0.174) 1.199 2.284 ( 0.050 2.743 -3.827) 4.708 2.377 ( 2.159 -0.541 -3.223) 3.917 2.435 ( 0.428 0.022 -0.297) 0.521 2.486 ( -0.749 -1.299 -3.320) 3.642 2.597 ( -0.610 -3.071 1.498) 3.471 2.617 ( 0.557 2.392 4.469) 5.099 2.733 ( 1.870 -1.589 -0.199) 2.462 2.745 ( 0.990 1.220 0.736) 1.735 2.858 ( 1.108 -10.034 3.820) 10.793 3.014 ( -0.017 2.867 0.981) 3.030 3.102 ( -0.312 -4.308 0.053) 4.319 3.139 ( -0.398 0.439 -1.965) 2.052 3.170 ( -1.414 -3.556 -1.310) 4.045 3.379 ( 0.115 0.486 -0.971) 1.092 3.389 ( 0.397 -0.397 -1.747) 1.835 3.736 ( -0.695 7.055 -5.624) 9.049 3.867 ( -1.217 -4.930 -3.774) 6.327 3.972 ( -0.684 0.512 0.537) 1.009 3.983 ( 0.549 -0.324 0.066) 0.641 4.224 ( 0.652 2.513 -0.090) 2.598 4.277 ( 0.343 -2.179 -2.001) 2.978 4.583 ( -0.859 1.873 -2.302) 3.089 4.623 ( 0.266 -1.721 -2.654) 3.175 4.754 ( 0.041 4.813 1.335) 4.995 4.816 ( 0.894 1.213 0.640) 1.637 4.842 ( -0.534 -1.918 -0.059) 1.992 4.855 ( -1.268 -2.748 -2.048) 3.654 5.191 ( -2.037 3.713 0.252) 4.243 5.249 ( -3.413 -1.509 0.918) 3.843 5.489 ( 0.916 0.860 -1.538) 1.986 5.527 ( 1.644 -2.150 -0.386) 2.734 5.588 ( 0.856 1.444 -0.215) 1.692 5.636 ( 1.970 -2.790 0.022) 3.415 6.142 ( 1.678 2.907 -3.336) 4.733 6.163 ( 0.420 0.500 -3.278) 3.342 6.381 ( 0.100 -0.676 -1.034) 1.240 6.393 ( 0.660 -1.572 -1.310) 2.150 6.861 ( 1.090 0.454 0.548) 1.302 6.864 ( 0.718 0.199 0.659) 0.995 9.312 ( 1.978 0.557 -3.657) 4.194 9.324 ( 2.075 -0.538 -3.815) 4.376 10.178 ( -1.755 1.031 0.585) 2.118 10.196 ( -0.881 -0.679 0.501) 1.221 10.690 ( 0.623 1.777 3.934) 4.361 10.699 ( 0.095 1.455 3.069) 3.398 10.914 ( -1.505 1.126 5.428) 5.745 11.003 ( -2.083 -6.868 3.217) 7.865 ======================= Grid point 78 (44/66) ======================= q-point: ( 0.17 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 11.652 11.858 5.358) 17.467 1.495 ( 3.634 13.286 10.328) 17.216 1.578 ( 3.802 0.471 -0.344) 3.846 1.645 ( -1.068 -4.493 0.703) 4.671 1.677 ( -6.545 0.352 3.958) 7.657 1.736 ( -1.684 -6.381 1.067) 6.685 1.757 ( 0.805 -3.566 -5.345) 6.476 1.856 ( 2.432 -9.789 4.047) 10.868 2.082 ( -1.877 6.070 0.948) 6.424 2.109 ( 1.582 2.935 -2.072) 3.925 2.142 ( 0.121 1.908 -1.049) 2.181 2.198 ( -1.263 -4.471 -1.441) 4.864 2.235 ( 1.884 3.312 3.181) 4.964 2.287 ( 1.220 2.720 0.605) 3.042 2.375 ( -0.504 0.757 -1.547) 1.794 2.449 ( -0.088 3.297 2.485) 4.130 2.466 ( 1.420 -1.396 -4.882) 5.272 2.586 ( -1.378 -6.883 1.495) 7.177 2.642 ( -0.019 3.202 2.728) 4.207 2.719 ( -3.142 -2.663 -0.518) 4.151 2.780 ( 2.215 4.537 -0.001) 5.049 2.884 ( -1.633 -4.598 3.098) 5.780 3.010 ( -0.456 2.848 1.183) 3.117 3.094 ( -1.169 0.805 1.838) 2.322 3.129 ( 0.507 -2.518 -1.065) 2.781 3.151 ( -0.726 -7.127 3.575) 8.006 3.377 ( 0.011 0.352 0.226) 0.419 3.389 ( 0.325 -0.656 -0.958) 1.206 3.697 ( 0.469 6.426 -6.416) 9.092 3.816 ( -0.762 -4.652 -5.513) 7.253 3.950 ( -1.666 1.220 0.526) 2.131 3.980 ( -0.866 -1.280 0.550) 1.640 4.226 ( -0.516 2.771 -0.316) 2.836 4.274 ( 0.332 -1.731 -1.572) 2.362 4.557 ( -0.330 1.947 -1.829) 2.692 4.609 ( 0.082 -2.790 -3.817) 4.729 4.766 ( -0.194 4.325 2.162) 4.839 4.822 ( 0.262 -0.697 0.434) 0.862 4.849 ( 1.404 0.315 -0.219) 1.455 4.863 ( 2.712 -0.618 -0.783) 2.890 5.138 ( -3.321 2.646 1.906) 4.654 5.194 ( -3.054 -2.122 1.473) 4.000 5.481 ( -0.799 1.655 -1.133) 2.159 5.537 ( -0.219 -3.361 -0.434) 3.396 5.623 ( 2.223 2.154 -1.308) 3.360 5.682 ( 2.834 -3.302 -0.987) 4.462 6.148 ( 1.262 2.980 -2.754) 4.249 6.188 ( 3.480 -0.481 -3.288) 4.812 6.368 ( -1.008 -0.050 -0.947) 1.384 6.391 ( -0.274 -1.698 -1.370) 2.199 6.865 ( -0.474 0.475 -0.251) 0.716 6.872 ( -0.139 -0.029 -0.198) 0.244 9.345 ( 2.324 0.356 -4.238) 4.846 9.353 ( 3.970 -0.382 -4.860) 6.288 10.161 ( -0.253 1.250 1.043) 1.647 10.187 ( -0.373 -1.071 0.729) 1.348 10.710 ( -0.120 2.287 2.821) 3.633 10.733 ( 0.865 0.572 3.316) 3.474 10.893 ( -3.656 0.083 5.472) 6.581 10.949 ( -4.842 -4.655 3.332) 7.498 ======================= Grid point 79 (45/66) ======================= q-point: ( 0.33 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -8.984 2.825 4.051) 10.252 1.511 ( -6.908 -1.196 1.828) 7.245 1.599 ( -0.378 2.948 3.714) 4.757 1.682 ( 6.912 2.107 -1.422) 7.364 1.715 ( 4.946 4.325 2.749) 7.122 1.721 ( 0.451 -3.340 1.320) 3.619 1.791 ( 4.386 -0.900 -3.202) 5.504 1.956 ( 3.750 -8.255 4.512) 10.127 2.035 ( -4.092 6.235 5.495) 9.264 2.120 ( 1.106 2.501 -3.705) 4.605 2.146 ( 1.240 -0.720 -0.971) 1.732 2.180 ( 0.772 -3.998 -2.094) 4.579 2.285 ( 2.978 2.346 -1.343) 4.022 2.307 ( 0.249 -2.007 -0.385) 2.059 2.355 ( 0.943 5.128 -5.124) 7.310 2.445 ( -2.184 2.626 1.641) 3.789 2.476 ( 1.474 -1.002 -2.355) 2.953 2.555 ( -1.096 -6.290 -2.682) 6.925 2.594 ( -5.640 2.531 0.701) 6.221 2.678 ( -0.959 -4.174 1.909) 4.689 2.819 ( -4.004 1.438 3.017) 5.216 2.827 ( 0.094 2.153 1.270) 2.501 3.028 ( 0.660 3.112 1.203) 3.401 3.080 ( -0.612 4.147 2.377) 4.818 3.140 ( 0.374 -3.994 0.926) 4.117 3.191 ( 2.099 -6.994 4.578) 8.619 3.378 ( -0.420 -0.100 0.938) 1.032 3.388 ( -0.131 -0.732 -0.387) 0.838 3.686 ( 1.586 5.267 -4.640) 7.196 3.781 ( 0.328 -3.537 -5.183) 6.284 3.924 ( -0.946 1.468 0.143) 1.752 3.960 ( -1.398 -1.588 0.628) 2.207 4.207 ( -1.064 3.642 0.099) 3.796 4.269 ( 0.033 -2.209 -1.507) 2.674 4.566 ( 1.724 1.480 0.889) 2.440 4.603 ( 1.308 -1.867 -1.575) 2.771 4.777 ( 0.234 4.635 2.378) 5.215 4.849 ( 1.809 -2.032 1.045) 2.915 4.870 ( 0.791 2.734 -1.570) 3.250 4.924 ( 2.960 -1.834 -1.112) 3.655 5.093 ( -2.305 1.986 2.789) 4.128 5.147 ( -2.070 -2.680 1.349) 3.645 5.463 ( -0.167 2.063 -0.921) 2.265 5.525 ( -0.312 -3.531 -1.039) 3.694 5.640 ( 0.406 3.544 -2.194) 4.188 5.719 ( 1.384 -3.642 -2.065) 4.410 6.180 ( 3.254 3.141 -1.276) 4.699 6.246 ( 3.913 -2.569 -2.543) 5.327 6.329 ( -2.445 0.893 -0.663) 2.687 6.364 ( -1.649 -1.888 -1.448) 2.894 6.845 ( -1.080 0.578 -1.497) 1.935 6.856 ( -0.976 -0.424 -1.352) 1.720 9.357 ( 1.416 2.110 -4.283) 4.980 9.401 ( 3.742 -1.936 -6.178) 7.478 10.175 ( 0.697 0.652 1.118) 1.470 10.189 ( 0.255 -0.561 0.711) 0.941 10.727 ( 0.458 2.008 2.623) 3.335 10.766 ( 0.843 -1.235 3.424) 3.736 10.837 ( -4.722 -0.041 4.587) 6.583 10.865 ( -5.549 -2.140 3.889) 7.106 ======================= Grid point 80 (46/66) ======================= q-point: (-0.50 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -11.876 2.405 8.414) 14.752 1.387 ( -6.431 -6.625 2.885) 9.673 1.530 ( -8.402 3.029 3.173) 9.478 1.623 ( -7.509 -5.642 2.463) 9.710 1.821 ( 7.359 2.348 -2.522) 8.126 1.855 ( 5.708 5.090 1.740) 7.843 1.879 ( 5.166 1.908 -2.188) 5.926 2.019 ( -0.035 4.270 5.196) 6.725 2.028 ( -0.117 -3.858 2.212) 4.449 2.114 ( 0.269 2.714 -2.216) 3.514 2.154 ( 0.217 -0.754 -5.626) 5.680 2.184 ( -0.854 -6.998 2.420) 7.454 2.314 ( 2.034 2.293 -3.785) 4.870 2.331 ( 2.251 0.655 -1.771) 2.939 2.352 ( -0.257 2.507 -2.766) 3.742 2.402 ( -0.515 -0.695 -1.258) 1.526 2.474 ( -2.649 2.219 1.398) 3.727 2.504 ( -0.025 1.805 -0.672) 1.926 2.543 ( -1.513 0.924 1.333) 2.218 2.667 ( -0.964 -4.454 2.699) 5.297 2.731 ( -3.552 2.638 0.704) 4.480 2.851 ( -0.456 -6.373 2.442) 6.840 3.007 ( -1.623 4.876 -0.463) 5.160 3.109 ( 0.974 -0.003 -0.354) 1.036 3.164 ( 1.434 0.079 2.040) 2.495 3.256 ( 2.508 -4.702 0.306) 5.338 3.369 ( -0.658 -0.286 -0.070) 0.721 3.378 ( -0.397 -0.593 -0.950) 1.188 3.708 ( 2.311 4.061 -1.499) 4.907 3.779 ( 1.792 -2.521 -2.247) 3.823 3.923 ( 0.913 0.905 -0.487) 1.375 3.940 ( -0.549 -0.670 -0.111) 0.873 4.192 ( -0.448 3.891 0.405) 3.937 4.263 ( 0.312 -2.642 -1.526) 3.067 4.626 ( 2.815 1.432 2.415) 3.976 4.645 ( 2.907 -0.343 0.892) 3.060 4.798 ( 0.366 5.248 1.811) 5.564 4.849 ( -1.539 3.318 -2.826) 4.622 4.892 ( 1.588 -3.018 0.230) 3.418 4.921 ( -2.616 -3.539 -1.402) 4.619 5.095 ( 0.686 1.984 2.581) 3.327 5.149 ( 1.593 -2.879 2.112) 3.910 5.470 ( 1.309 1.848 -0.154) 2.269 5.521 ( 0.427 -2.874 -0.540) 2.955 5.621 ( -0.590 4.365 -2.926) 5.288 5.707 ( -1.034 -3.467 -3.592) 5.098 6.245 ( 0.878 1.906 -0.734) 2.223 6.271 ( 0.368 0.196 -0.639) 0.763 6.301 ( -0.776 -0.122 -0.673) 1.035 6.328 ( 1.697 -3.243 -2.500) 4.432 6.812 ( -1.010 0.510 -1.831) 2.152 6.823 ( -1.233 -0.433 -1.948) 2.346 9.352 ( 0.477 3.162 -3.972) 5.099 9.419 ( 1.502 -2.905 -6.594) 7.360 10.189 ( 0.297 0.758 0.884) 1.202 10.207 ( 1.010 -0.742 0.336) 1.297 10.746 ( -2.131 0.810 3.377) 4.074 10.766 ( -3.848 -0.774 2.872) 4.863 10.792 ( -2.047 0.616 4.449) 4.936 10.822 ( 1.914 -2.054 4.394) 5.214 ======================= Grid point 81 (47/66) ======================= q-point: (-0.33 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -9.529 6.545 10.661) 15.726 1.306 ( -5.444 -4.129 8.520) 10.922 1.380 ( -6.389 -1.161 5.575) 8.559 1.508 ( -6.111 -7.717 7.672) 12.480 1.875 ( -1.192 7.443 0.368) 7.546 1.961 ( 2.658 3.403 2.658) 5.071 1.979 ( 1.743 2.813 -4.491) 5.579 1.986 ( -1.063 1.189 -0.609) 1.707 2.029 ( -0.203 -0.953 1.378) 1.687 2.095 ( -2.119 -2.110 -2.243) 3.738 2.106 ( -0.824 2.161 -1.770) 2.913 2.173 ( -1.101 -4.114 2.160) 4.775 2.316 ( 0.367 2.592 -4.609) 5.300 2.317 ( 0.597 -0.366 -6.405) 6.443 2.357 ( 0.272 5.329 1.320) 5.497 2.403 ( -1.513 0.723 3.020) 3.454 2.459 ( 1.537 -0.064 -1.911) 2.453 2.518 ( 2.310 4.328 -1.229) 5.058 2.543 ( 0.316 -0.037 5.558) 5.567 2.682 ( -0.047 -3.718 3.495) 5.103 2.711 ( 0.839 0.028 0.403) 0.931 2.836 ( -1.201 -12.259 -0.146) 12.319 2.991 ( -0.219 5.781 1.303) 5.930 3.111 ( -0.095 -4.464 -0.174) 4.468 3.184 ( 0.452 2.692 -3.249) 4.244 3.267 ( -0.749 -4.020 -3.549) 5.414 3.361 ( 0.549 0.571 -0.728) 1.076 3.377 ( 0.886 -0.809 -0.852) 1.471 3.749 ( 2.153 4.571 -0.668) 5.096 3.823 ( 2.909 -2.254 0.377) 3.699 3.938 ( 0.968 0.720 -0.773) 1.432 3.952 ( 1.758 -0.727 -0.875) 2.094 4.194 ( 0.394 3.859 0.190) 3.884 4.267 ( 0.983 -2.854 -1.504) 3.373 4.668 ( -0.234 2.866 0.287) 2.889 4.707 ( 1.683 -0.537 0.959) 2.010 4.768 ( -3.119 3.953 -1.297) 5.199 4.820 ( -1.464 2.827 0.332) 3.201 4.845 ( -1.333 -2.418 -2.135) 3.490 4.910 ( -0.048 -4.329 -0.243) 4.336 5.132 ( 1.854 4.105 2.312) 5.063 5.220 ( 3.723 -3.763 2.062) 5.681 5.511 ( 1.888 0.979 -0.113) 2.129 5.530 ( 1.180 -0.454 -1.234) 1.767 5.596 ( -0.634 1.249 -0.424) 1.464 5.634 ( -3.876 -1.882 -4.742) 6.407 6.188 ( -2.767 2.940 -1.507) 4.309 6.240 ( -2.332 -1.027 -2.938) 3.889 6.341 ( 3.399 -0.069 -0.745) 3.481 6.369 ( 1.886 -2.478 -1.145) 3.318 6.800 ( 0.574 0.183 -0.491) 0.777 6.802 ( 0.366 0.015 -0.657) 0.752 9.333 ( -0.062 2.393 -3.807) 4.497 9.385 ( -1.140 -2.340 -6.024) 6.562 10.201 ( 0.301 1.121 0.791) 1.405 10.223 ( 0.263 -0.772 0.280) 0.862 10.691 ( -3.502 0.946 3.173) 4.820 10.710 ( -3.172 -0.691 3.660) 4.892 10.834 ( 1.933 2.057 4.406) 5.233 10.903 ( 3.292 -4.290 4.781) 7.218 ======================= Grid point 82 (48/66) ======================= q-point: (-0.17 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -2.581 14.545 8.139) 16.866 1.284 ( -3.133 7.490 17.952) 19.703 1.389 ( 3.155 -14.152 3.277) 14.865 1.491 ( -1.475 -9.457 12.985) 16.132 1.795 ( -5.124 7.235 -1.964) 9.080 1.894 ( -4.796 3.164 0.976) 5.828 1.938 ( -2.660 -1.732 -1.053) 3.344 1.970 ( -4.572 -2.839 1.008) 5.476 2.041 ( -1.940 6.394 2.903) 7.285 2.080 ( 2.610 2.862 -2.112) 4.412 2.114 ( 2.083 1.829 -0.946) 2.929 2.178 ( 0.337 -1.622 1.001) 1.936 2.274 ( -4.054 7.024 2.005) 8.354 2.303 ( 0.962 1.476 -5.291) 5.577 2.349 ( 1.368 1.541 -2.841) 3.509 2.421 ( 1.969 0.044 -1.621) 2.551 2.494 ( 2.351 -3.151 -3.057) 4.980 2.568 ( 1.831 7.593 2.214) 8.118 2.587 ( 0.654 -6.686 4.107) 7.874 2.693 ( 0.840 -1.357 0.807) 1.789 2.734 ( -0.276 -1.154 2.883) 3.118 2.827 ( 0.642 -12.047 0.098) 12.064 3.002 ( 0.236 3.859 1.791) 4.261 3.108 ( -0.008 -5.788 -0.868) 5.853 3.160 ( -0.284 2.202 -3.655) 4.277 3.215 ( -1.753 -3.095 -3.604) 5.064 3.375 ( 0.938 0.566 -1.032) 1.505 3.389 ( 0.723 -0.501 -1.491) 1.731 3.767 ( 0.394 6.463 -2.911) 7.099 3.876 ( 1.688 -3.309 -0.194) 3.720 3.961 ( 1.552 0.395 -0.502) 1.679 3.973 ( 0.629 -0.932 -0.657) 1.302 4.208 ( 0.829 3.542 0.243) 3.645 4.278 ( 0.831 -2.838 -1.797) 3.461 4.625 ( -2.399 2.127 -1.950) 3.752 4.657 ( -2.818 -0.810 -2.330) 3.745 4.761 ( -0.950 4.569 1.106) 4.796 4.791 ( 0.685 1.326 0.893) 1.739 4.848 ( 0.269 -1.260 -0.362) 1.339 4.894 ( -1.040 -4.614 -1.509) 4.964 5.188 ( 1.983 5.412 1.150) 5.877 5.286 ( 0.893 -3.460 0.671) 3.636 5.500 ( -0.362 0.884 -3.314) 3.449 5.517 ( -1.872 -0.447 -3.946) 4.390 5.587 ( 0.363 -0.264 1.001) 1.097 5.597 ( 0.974 -1.168 1.988) 2.503 6.143 ( -0.479 3.629 -2.401) 4.377 6.189 ( -0.919 -0.322 -3.660) 3.787 6.381 ( 1.172 -1.382 -1.118) 2.129 6.383 ( 0.631 -1.289 -1.197) 1.869 6.825 ( 1.902 0.577 0.546) 2.062 6.832 ( 1.836 -0.094 0.964) 2.076 9.316 ( 0.656 0.517 -3.735) 3.828 9.327 ( -1.056 -0.508 -4.406) 4.559 10.203 ( -0.609 0.779 0.602) 1.158 10.215 ( -1.227 -0.189 0.387) 1.301 10.666 ( -0.830 1.776 3.604) 4.103 10.689 ( -1.098 0.018 3.580) 3.745 10.891 ( 0.832 2.001 4.972) 5.424 10.984 ( 1.836 -6.579 4.041) 7.936 ======================= Grid point 95 (49/66) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 0.825 0.000 12.737) 12.764 1.153 ( -3.521 0.000 10.139) 10.733 1.427 ( -1.171 0.000 -5.265) 5.393 1.513 ( 4.092 0.000 -9.052) 9.934 1.788 ( -0.416 0.000 0.434) 0.601 1.837 ( 0.694 0.000 -4.989) 5.037 1.969 ( 0.785 0.000 2.355) 2.482 2.029 ( -1.857 0.000 -2.304) 2.959 2.066 ( -1.202 0.000 4.895) 5.040 2.094 ( -2.751 0.000 2.826) 3.943 2.157 ( -5.975 0.000 -0.389) 5.987 2.165 ( 5.765 0.000 0.436) 5.781 2.209 ( 1.595 0.000 -3.281) 3.648 2.247 ( 0.049 0.000 -0.180) 0.187 2.274 ( 1.678 0.000 7.788) 7.967 2.400 ( 2.117 0.000 -3.929) 4.463 2.469 ( 0.569 0.000 16.032) 16.042 2.584 ( 3.674 0.000 4.255) 5.622 2.657 ( -1.965 0.000 -4.080) 4.529 2.763 ( -2.202 0.000 -4.587) 5.088 2.859 ( 2.002 0.000 1.432) 2.462 2.940 ( -2.366 0.000 -6.923) 7.316 3.018 ( 2.399 0.000 -0.195) 2.407 3.051 ( -1.843 0.000 -1.364) 2.293 3.219 ( -1.440 0.000 1.070) 1.794 3.266 ( 0.499 0.000 -3.183) 3.222 3.350 ( -1.607 0.000 -1.213) 2.013 3.354 ( 1.604 0.000 -2.249) 2.763 3.731 ( 1.678 0.000 7.273) 7.464 3.851 ( -0.642 0.000 -3.124) 3.189 3.975 ( -1.525 0.000 -0.077) 1.527 3.976 ( 1.689 0.000 -0.105) 1.693 4.190 ( -1.922 0.000 -0.339) 1.952 4.232 ( 1.178 0.000 -3.600) 3.788 4.597 ( 1.590 0.000 3.033) 3.425 4.617 ( -2.588 0.000 1.057) 2.796 4.649 ( 2.374 0.000 -1.682) 2.910 4.682 ( -2.240 0.000 -4.742) 5.244 4.828 ( 0.925 0.000 1.006) 1.367 4.851 ( -0.589 0.000 -1.269) 1.399 5.223 ( -1.966 0.000 6.001) 6.315 5.299 ( -1.045 0.000 0.289) 1.084 5.438 ( 3.824 0.000 -3.292) 5.046 5.449 ( -0.265 0.000 -2.746) 2.759 5.674 ( -0.344 0.000 2.416) 2.441 5.716 ( 1.564 0.000 -1.759) 2.354 6.018 ( -1.580 0.000 2.477) 2.938 6.074 ( 1.488 0.000 -3.068) 3.410 6.416 ( -0.362 0.000 -0.450) 0.578 6.417 ( 0.373 0.000 -0.551) 0.666 6.845 ( 1.392 0.000 0.845) 1.628 6.858 ( -0.537 0.000 -0.322) 0.626 9.250 ( 0.527 0.000 -0.862) 1.010 9.267 ( 1.090 0.000 -2.426) 2.660 10.166 ( -1.197 0.000 1.668) 2.053 10.198 ( 0.618 0.000 -1.303) 1.442 10.676 ( -1.784 0.000 1.929) 2.628 10.685 ( 1.598 0.000 1.113) 1.947 11.084 ( 0.193 0.000 6.155) 6.158 11.190 ( -1.801 0.000 -4.629) 4.967 ======================= Grid point 96 (50/66) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 5.823 0.000 7.895) 9.810 1.293 ( 12.447 0.000 8.338) 14.981 1.455 ( 6.647 0.000 -4.567) 8.065 1.581 ( 7.954 0.000 -8.433) 11.592 1.773 ( -1.285 0.000 0.584) 1.411 1.804 ( -1.202 0.000 -2.954) 3.190 1.969 ( -4.107 0.000 -1.771) 4.472 1.991 ( -1.263 0.000 3.931) 4.129 2.019 ( -7.201 0.000 6.041) 9.400 2.064 ( -2.102 0.000 1.346) 2.496 2.076 ( 0.171 0.000 2.922) 2.927 2.186 ( -2.221 0.000 -1.135) 2.494 2.202 ( -0.177 0.000 -7.857) 7.859 2.276 ( 5.021 0.000 0.778) 5.081 2.358 ( 2.307 0.000 3.760) 4.411 2.398 ( 0.136 0.000 -5.598) 5.600 2.539 ( -2.136 0.000 10.362) 10.580 2.606 ( 0.719 0.000 -4.043) 4.106 2.703 ( -1.254 0.000 -7.701) 7.802 2.752 ( 7.595 0.000 9.912) 12.487 2.837 ( -3.258 0.000 -8.607) 9.203 2.860 ( -3.562 0.000 3.011) 4.664 2.968 ( -5.672 0.000 -2.297) 6.119 3.040 ( 0.036 0.000 0.761) 0.761 3.212 ( 0.126 0.000 2.962) 2.965 3.265 ( 0.905 0.000 -2.867) 3.007 3.309 ( -1.827 0.000 -0.919) 2.045 3.370 ( 0.805 0.000 -0.484) 0.939 3.792 ( 0.113 0.000 6.637) 6.638 3.803 ( -1.153 0.000 -6.374) 6.478 3.942 ( -1.713 0.000 -0.098) 1.716 3.998 ( 0.480 0.000 -0.274) 0.553 4.148 ( -2.287 0.000 3.265) 3.986 4.239 ( 1.064 0.000 -2.883) 3.073 4.593 ( -0.675 0.000 1.325) 1.487 4.622 ( -0.938 0.000 -3.645) 3.764 4.651 ( 1.227 0.000 5.109) 5.254 4.703 ( 3.721 0.000 -1.931) 4.193 4.837 ( 0.597 0.000 -1.788) 1.885 4.856 ( 1.552 0.000 1.041) 1.868 5.203 ( -3.109 0.000 5.680) 6.476 5.271 ( -2.018 0.000 0.439) 2.065 5.434 ( 0.738 0.000 -1.531) 1.700 5.466 ( 0.746 0.000 -4.558) 4.618 5.675 ( -1.311 0.000 1.015) 1.657 5.744 ( 2.324 0.000 -3.302) 4.038 6.033 ( 1.946 0.000 2.015) 2.802 6.114 ( 4.457 0.000 -2.489) 5.105 6.399 ( -1.359 0.000 -0.598) 1.485 6.413 ( -0.712 0.000 -0.028) 0.713 6.832 ( -1.420 0.000 -1.325) 1.942 6.860 ( -0.193 0.000 -0.221) 0.293 9.271 ( 0.596 0.000 -2.123) 2.205 9.272 ( 2.461 0.000 -2.515) 3.519 10.160 ( -0.240 0.000 1.799) 1.815 10.196 ( -0.085 0.000 -0.888) 0.892 10.677 ( 0.831 0.000 1.214) 1.472 10.746 ( 3.862 0.000 0.790) 3.942 11.082 ( -3.945 0.000 6.408) 7.525 11.088 ( -6.016 0.000 -2.580) 6.546 ======================= Grid point 97 (51/66) ======================= q-point: ( 0.33 0.00 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 6.861 0.000 7.502) 10.166 1.535 ( 4.772 0.000 5.386) 7.196 1.616 ( 10.516 0.000 -3.539) 11.096 1.718 ( 9.351 0.000 -5.656) 10.929 1.766 ( 1.921 0.000 -2.179) 2.905 1.776 ( -0.468 0.000 -0.438) 0.641 1.863 ( -4.218 0.000 -2.638) 4.975 1.875 ( -8.076 0.000 1.785) 8.271 2.019 ( 1.348 0.000 10.220) 10.308 2.055 ( -4.892 0.000 4.160) 6.422 2.077 ( 1.257 0.000 0.817) 1.499 2.157 ( 0.794 0.000 -1.954) 2.109 2.176 ( 1.587 0.000 -4.700) 4.961 2.332 ( 0.307 0.000 -2.280) 2.300 2.392 ( -0.752 0.000 -1.644) 1.808 2.417 ( 5.315 0.000 -1.295) 5.471 2.501 ( -5.868 0.000 6.181) 8.523 2.564 ( -6.632 0.000 -3.852) 7.670 2.658 ( 1.117 0.000 -0.705) 1.321 2.736 ( -8.707 0.000 3.763) 9.485 2.748 ( 2.560 0.000 -15.653) 15.861 2.832 ( -6.799 0.000 -1.009) 6.873 2.940 ( 4.876 0.000 8.175) 9.519 3.047 ( 0.805 0.000 0.440) 0.918 3.248 ( 0.459 0.000 2.054) 2.105 3.261 ( 0.287 0.000 -3.156) 3.169 3.283 ( 0.600 0.000 0.290) 0.666 3.378 ( 0.130 0.000 -0.021) 0.131 3.761 ( 0.671 0.000 -5.058) 5.102 3.799 ( -2.498 0.000 4.364) 5.028 3.918 ( -0.435 0.000 0.695) 0.820 3.987 ( -1.496 0.000 -0.081) 1.498 4.138 ( -1.468 0.000 4.893) 5.108 4.236 ( 0.716 0.000 -3.938) 4.003 4.591 ( 0.314 0.000 0.151) 0.348 4.631 ( 2.578 0.000 0.306) 2.596 4.690 ( -0.844 0.000 5.507) 5.572 4.717 ( -0.552 0.000 -3.288) 3.334 4.900 ( 2.155 0.000 0.701) 2.266 4.900 ( 5.787 0.000 -1.592) 6.002 5.177 ( -2.516 0.000 5.151) 5.733 5.234 ( -1.158 0.000 -0.411) 1.229 5.436 ( -0.647 0.000 -3.639) 3.696 5.468 ( 1.992 0.000 2.128) 2.915 5.628 ( -2.935 0.000 -1.111) 3.138 5.746 ( -0.479 0.000 -3.453) 3.486 6.115 ( 5.164 0.000 1.166) 5.294 6.216 ( 6.578 0.000 -1.992) 6.873 6.351 ( -2.766 0.000 -1.579) 3.185 6.383 ( -2.824 0.000 0.863) 2.953 6.795 ( -1.274 0.000 -1.510) 1.976 6.835 ( -1.721 0.000 -1.451) 2.251 9.266 ( -0.310 0.000 -0.362) 0.476 9.307 ( 2.820 0.000 -4.687) 5.470 10.177 ( 1.075 0.000 0.818) 1.351 10.190 ( -0.130 0.000 -0.091) 0.159 10.718 ( 2.659 0.000 1.065) 2.864 10.837 ( 4.781 0.000 0.742) 4.839 10.946 ( -6.965 0.000 -0.854) 7.017 11.009 ( -6.486 0.000 5.491) 8.498 ======================= Grid point 98 (52/66) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -3.871 0.000 7.688) 8.608 1.565 ( 5.000 0.000 2.921) 5.791 1.666 ( -8.151 0.000 9.006) 12.147 1.702 ( -7.939 0.000 1.780) 8.136 1.779 ( 0.422 0.000 1.375) 1.438 1.804 ( 0.544 0.000 -2.527) 2.585 1.851 ( 5.359 0.000 -8.541) 10.083 1.854 ( 4.643 0.000 -6.344) 7.862 2.014 ( -0.390 0.000 3.991) 4.010 2.063 ( 0.509 0.000 2.119) 2.179 2.147 ( -3.623 0.000 2.545) 4.428 2.182 ( 2.789 0.000 -1.992) 3.427 2.221 ( 1.746 0.000 3.024) 3.492 2.302 ( 2.028 0.000 2.887) 3.528 2.308 ( -1.375 0.000 -2.219) 2.611 2.351 ( -9.421 0.000 -2.424) 9.728 2.461 ( -1.652 0.000 3.952) 4.284 2.552 ( 6.330 0.000 -0.441) 6.345 2.614 ( -5.604 0.000 1.023) 5.697 2.666 ( 1.897 0.000 -4.042) 4.465 2.700 ( -5.618 0.000 0.612) 5.652 2.785 ( 7.459 0.000 -10.357) 12.763 3.031 ( 1.268 0.000 3.809) 4.014 3.077 ( 1.937 0.000 -1.455) 2.423 3.242 ( 0.028 0.000 -1.352) 1.352 3.246 ( 0.157 0.000 -2.329) 2.334 3.333 ( 2.216 0.000 2.268) 3.171 3.370 ( -0.736 0.000 -1.216) 1.421 3.751 ( -3.939 0.000 1.986) 4.411 3.777 ( 2.613 0.000 -1.715) 3.125 3.940 ( 1.798 0.000 1.503) 2.344 3.947 ( -2.187 0.000 0.318) 2.210 4.139 ( -0.924 0.000 4.292) 4.390 4.231 ( 1.373 0.000 -4.585) 4.786 4.614 ( 1.299 0.000 2.001) 2.385 4.644 ( -3.705 0.000 0.273) 3.715 4.703 ( 3.942 0.000 0.549) 3.980 4.709 ( -0.450 0.000 -1.053) 1.145 4.933 ( 0.393 0.000 0.063) 0.398 4.953 ( -0.079 0.000 -2.021) 2.023 5.163 ( -1.732 0.000 4.746) 5.052 5.243 ( 2.280 0.000 -2.404) 3.313 5.444 ( 3.382 0.000 0.583) 3.432 5.470 ( -2.794 0.000 -0.636) 2.865 5.614 ( 2.052 0.000 2.219) 3.022 5.687 ( -3.315 0.000 -4.291) 5.422 6.234 ( 6.140 0.000 0.303) 6.147 6.248 ( -4.210 0.000 -1.007) 4.329 6.305 ( -5.882 0.000 1.553) 6.084 6.350 ( 5.244 0.000 -3.168) 6.127 6.778 ( 0.329 0.000 -0.202) 0.386 6.792 ( -1.381 0.000 -1.453) 2.005 9.258 ( -0.617 0.000 0.980) 1.158 9.322 ( 1.467 0.000 -5.532) 5.723 10.190 ( -0.004 0.000 0.283) 0.283 10.198 ( 0.617 0.000 -0.415) 0.744 10.794 ( 4.346 0.000 1.895) 4.741 10.808 ( -6.100 0.000 0.554) 6.125 10.906 ( -6.593 0.000 4.391) 7.921 10.953 ( 6.247 0.000 0.048) 6.247 ======================= Grid point 99 (53/66) ======================= q-point: (-0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -14.930 0.000 12.339) 19.369 1.464 ( -16.286 0.000 10.158) 19.194 1.545 ( -2.215 0.000 -4.835) 5.318 1.663 ( 0.478 0.000 -1.763) 1.827 1.779 ( -1.010 0.000 -0.281) 1.049 1.791 ( 0.747 0.000 -1.812) 1.960 1.854 ( 1.088 0.000 0.828) 1.367 1.926 ( 6.112 0.000 -3.170) 6.885 2.017 ( -1.398 0.000 3.719) 3.973 2.057 ( -4.236 0.000 11.507) 12.262 2.147 ( -2.406 0.000 -2.461) 3.441 2.152 ( 5.932 0.000 -3.249) 6.764 2.213 ( -3.327 0.000 4.476) 5.577 2.231 ( -2.239 0.000 -6.534) 6.908 2.333 ( 2.837 0.000 3.242) 4.308 2.373 ( -2.889 0.000 1.300) 3.168 2.496 ( -1.768 0.000 6.799) 7.025 2.532 ( 0.130 0.000 -1.262) 1.269 2.619 ( 3.458 0.000 -5.747) 6.708 2.661 ( 2.831 0.000 0.165) 2.836 2.756 ( 6.216 0.000 3.700) 7.233 2.878 ( 6.145 0.000 -7.676) 9.833 3.058 ( 0.773 0.000 0.454) 0.897 3.067 ( -1.495 0.000 -4.660) 4.894 3.240 ( 0.312 0.000 -0.950) 1.000 3.268 ( 3.195 0.000 -1.438) 3.503 3.337 ( -1.278 0.000 -3.139) 3.389 3.375 ( 1.003 0.000 0.686) 1.215 3.686 ( -3.259 0.000 2.232) 3.950 3.827 ( 2.403 0.000 0.324) 2.425 3.923 ( -0.167 0.000 0.242) 0.294 3.985 ( 1.476 0.000 0.997) 1.782 4.156 ( 0.451 0.000 3.604) 3.632 4.237 ( 1.648 0.000 -4.663) 4.945 4.581 ( -2.598 0.000 0.608) 2.668 4.655 ( 1.090 0.000 2.845) 3.047 4.673 ( -1.606 0.000 -2.967) 3.374 4.770 ( 2.734 0.000 -1.281) 3.019 4.886 ( -5.017 0.000 -1.096) 5.135 4.915 ( -2.022 0.000 -0.930) 2.225 5.171 ( 0.107 0.000 4.722) 4.723 5.268 ( 2.380 0.000 -3.875) 4.547 5.428 ( 0.181 0.000 -1.840) 1.849 5.527 ( -0.572 0.000 -2.725) 2.784 5.602 ( 0.837 0.000 0.533) 0.992 5.671 ( 0.959 0.000 3.861) 3.978 6.150 ( -3.944 0.000 -2.438) 4.637 6.178 ( -7.268 0.000 1.695) 7.463 6.342 ( 4.510 0.000 -0.415) 4.529 6.412 ( 2.260 0.000 -2.073) 3.067 6.778 ( 0.471 0.000 0.116) 0.485 6.808 ( 2.076 0.000 1.120) 2.359 9.255 ( -0.173 0.000 0.648) 0.671 9.302 ( -0.556 0.000 -4.148) 4.185 10.190 ( -0.020 0.000 -0.333) 0.334 10.196 ( -0.383 0.000 -0.638) 0.744 10.715 ( -3.774 0.000 1.300) 3.992 10.807 ( -5.731 0.000 3.569) 6.752 10.903 ( 4.962 0.000 3.371) 5.999 11.086 ( 7.314 0.000 -1.721) 7.514 ======================= Grid point 100 (54/66) ======================= q-point: (-0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( -15.542 0.000 10.874) 18.968 1.252 ( -12.597 0.000 13.489) 18.456 1.511 ( 0.919 0.000 -6.673) 6.736 1.548 ( -6.742 0.000 -6.322) 9.242 1.784 ( 0.601 0.000 -0.010) 0.601 1.823 ( 3.241 0.000 -4.226) 5.325 1.921 ( 3.392 0.000 1.855) 3.866 2.041 ( 2.658 0.000 4.407) 5.147 2.044 ( 4.067 0.000 -0.128) 4.069 2.094 ( 0.504 0.000 10.433) 10.445 2.101 ( -2.766 0.000 -1.621) 3.206 2.166 ( -3.845 0.000 12.360) 12.945 2.181 ( 2.371 0.000 -6.269) 6.702 2.227 ( 2.462 0.000 -3.158) 4.005 2.296 ( -4.024 0.000 -0.616) 4.071 2.380 ( 1.162 0.000 0.180) 1.176 2.444 ( -4.216 0.000 6.725) 7.938 2.540 ( -0.152 0.000 2.357) 2.362 2.662 ( 3.043 0.000 -3.643) 4.747 2.775 ( 5.691 0.000 1.033) 5.784 2.845 ( -2.414 0.000 1.698) 2.951 2.932 ( 4.668 0.000 -2.258) 5.185 3.011 ( 0.135 0.000 -7.649) 7.651 3.070 ( 0.326 0.000 -0.842) 0.903 3.237 ( -0.444 0.000 -0.237) 0.503 3.289 ( -0.834 0.000 -3.617) 3.712 3.326 ( 3.017 0.000 -3.427) 4.566 3.378 ( -0.541 0.000 -0.744) 0.920 3.672 ( -0.072 0.000 5.425) 5.426 3.860 ( 0.694 0.000 -0.096) 0.700 3.941 ( 1.656 0.000 -0.017) 1.656 3.997 ( -0.517 0.000 0.164) 0.542 4.192 ( 1.219 0.000 1.558) 1.979 4.236 ( 0.984 0.000 -4.692) 4.794 4.563 ( 0.219 0.000 1.663) 1.677 4.637 ( -0.071 0.000 -2.494) 2.495 4.666 ( -1.933 0.000 1.684) 2.563 4.762 ( -3.641 0.000 -4.956) 6.150 4.805 ( 0.629 0.000 0.922) 1.116 4.876 ( -1.393 0.000 -0.876) 1.646 5.207 ( 0.133 0.000 5.521) 5.523 5.299 ( 2.342 0.000 -3.321) 4.064 5.429 ( -3.074 0.000 -1.752) 3.539 5.446 ( 1.805 0.000 -1.733) 2.503 5.682 ( -1.579 0.000 3.200) 3.568 5.682 ( 3.043 0.000 0.573) 3.096 6.066 ( -4.777 0.000 2.179) 5.251 6.085 ( -0.932 0.000 -3.182) 3.315 6.401 ( 1.906 0.000 -0.733) 2.042 6.423 ( 0.146 0.000 -1.051) 1.061 6.806 ( 1.727 0.000 1.134) 2.066 6.850 ( 1.243 0.000 0.780) 1.467 9.259 ( 0.638 0.000 -1.000) 1.186 9.265 ( -1.179 0.000 -1.641) 2.021 10.181 ( -0.922 0.000 0.443) 1.023 10.191 ( 0.605 0.000 -1.109) 1.263 10.675 ( -1.196 0.000 1.476) 1.900 10.724 ( -4.347 0.000 2.803) 5.173 11.013 ( 3.552 0.000 4.900) 6.052 11.191 ( 4.389 0.000 -4.425) 6.233 ======================= Grid point 101 (55/66) ======================= q-point: ( 0.00 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 3.723 6.220 13.409) 15.243 1.324 ( -3.909 10.652 -1.554) 11.452 1.456 ( -2.010 5.070 3.899) 6.704 1.616 ( 2.396 6.843 -5.904) 9.350 1.802 ( 1.501 -0.109 -2.413) 2.844 1.805 ( 1.002 -3.980 -1.852) 4.503 1.912 ( -1.751 -3.075 2.950) 4.606 1.991 ( -0.353 -2.557 -3.019) 3.972 1.996 ( -2.462 -2.893 3.394) 5.094 2.076 ( 0.507 -2.392 -2.802) 3.719 2.163 ( 0.092 -0.092 5.707) 5.709 2.177 ( -0.894 -1.375 0.536) 1.725 2.209 ( 0.771 0.258 -1.172) 1.427 2.287 ( -0.476 1.088 -4.783) 4.929 2.331 ( 2.370 3.948 2.911) 5.447 2.375 ( -0.016 1.322 0.163) 1.332 2.490 ( 0.535 1.439 13.048) 13.139 2.597 ( 3.658 1.540 4.578) 6.059 2.655 ( -0.588 -0.117 -4.192) 4.235 2.739 ( -2.582 -2.176 -3.586) 4.925 2.829 ( 0.262 -2.060 3.510) 4.078 2.953 ( -0.422 -0.950 -8.360) 8.425 2.998 ( 1.882 0.007 2.742) 3.326 3.056 ( -1.144 1.118 -2.195) 2.716 3.203 ( -1.547 -0.946 3.392) 3.847 3.288 ( 0.312 -0.592 -4.136) 4.190 3.352 ( 1.523 0.503 -0.701) 1.751 3.374 ( -0.822 1.336 -2.621) 3.055 3.643 ( 0.882 -5.016 8.940) 10.289 3.834 ( -1.397 -3.025 -7.939) 8.610 3.976 ( -1.329 0.217 0.460) 1.423 3.982 ( 1.490 0.191 -0.102) 1.505 4.198 ( -0.899 1.002 0.808) 1.569 4.237 ( 0.902 0.439 -2.968) 3.133 4.557 ( -0.456 -1.191 1.290) 1.814 4.601 ( 0.392 -2.005 -2.880) 3.531 4.698 ( 0.044 4.546 2.506) 5.192 4.760 ( -1.048 4.218 -3.784) 5.763 4.825 ( 0.795 -0.139 0.879) 1.193 4.847 ( -0.464 -0.406 -1.150) 1.305 5.217 ( -1.418 -0.268 5.327) 5.519 5.290 ( -1.221 -0.899 -0.632) 1.643 5.438 ( 1.270 0.735 -1.059) 1.810 5.472 ( 1.738 1.528 -3.300) 4.031 5.649 ( -0.600 -2.250 2.322) 3.289 5.687 ( 1.362 -2.514 -1.410) 3.189 6.050 ( -0.660 2.612 1.184) 2.943 6.088 ( 1.024 1.239 -2.494) 2.967 6.397 ( -0.296 -1.472 -0.168) 1.511 6.404 ( 0.390 -1.304 -0.810) 1.583 6.853 ( 1.196 0.647 0.522) 1.457 6.862 ( -0.388 0.332 -0.232) 0.561 9.253 ( 0.579 0.250 -0.969) 1.156 9.267 ( 1.052 -0.036 -2.245) 2.479 10.174 ( -1.217 0.666 1.277) 1.885 10.199 ( 0.440 0.042 -0.997) 1.090 10.699 ( -1.055 2.051 1.762) 2.903 10.705 ( 1.006 1.767 1.256) 2.390 11.054 ( 0.070 -2.522 5.323) 5.891 11.138 ( -1.561 -4.498 -3.042) 5.650 ======================= Grid point 102 (56/66) ======================= q-point: ( 0.17 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 7.062 4.231 -4.638) 9.449 1.351 ( 10.573 8.335 9.195) 16.304 1.494 ( 3.066 5.603 4.719) 7.942 1.655 ( 3.629 4.219 -2.808) 6.234 1.762 ( -1.882 -4.395 -3.176) 5.740 1.794 ( -0.729 1.145 -3.213) 3.488 1.880 ( -3.486 -3.699 3.312) 6.067 1.973 ( -2.455 -3.026 4.662) 6.076 1.997 ( 0.928 0.168 -1.409) 1.696 2.064 ( 0.542 -0.255 -2.171) 2.253 2.146 ( -1.571 4.319 3.162) 5.579 2.175 ( -1.354 -2.104 0.840) 2.639 2.217 ( -2.396 -0.227 -2.424) 3.416 2.260 ( 2.909 -1.621 -1.493) 3.650 2.360 ( 0.779 0.512 -2.745) 2.898 2.398 ( 1.752 1.073 0.664) 2.159 2.546 ( -1.714 -0.095 7.477) 7.672 2.607 ( -0.957 0.360 -3.804) 3.939 2.683 ( -0.178 -1.031 -6.051) 6.141 2.734 ( 3.355 -1.832 4.438) 5.857 2.809 ( -2.488 -2.029 6.299) 7.070 2.877 ( -2.640 1.664 -5.939) 6.709 2.996 ( -3.152 2.909 -3.469) 5.516 3.031 ( 0.112 -0.412 1.662) 1.716 3.213 ( 0.291 -0.267 4.536) 4.554 3.273 ( -0.072 -0.595 -2.559) 2.628 3.332 ( -0.925 2.019 -3.799) 4.400 3.377 ( 0.844 0.652 0.312) 1.112 3.720 ( 0.627 -4.996 9.930) 11.134 3.761 ( -0.648 -3.734 -8.489) 9.297 3.942 ( -2.005 0.158 0.192) 2.020 4.001 ( 0.210 -0.113 -0.243) 0.340 4.179 ( -1.380 2.356 2.147) 3.473 4.241 ( 0.892 0.174 -2.717) 2.865 4.567 ( 0.634 -1.167 2.405) 2.747 4.592 ( 0.343 -1.557 -2.533) 2.994 4.723 ( 0.312 4.621 3.644) 5.894 4.756 ( 2.040 3.603 -2.542) 4.859 4.832 ( 0.416 -0.282 -0.979) 1.101 4.856 ( 1.892 -0.067 0.263) 1.912 5.201 ( -2.926 -0.108 5.396) 6.139 5.254 ( -2.257 -1.478 -0.151) 2.702 5.430 ( -0.085 0.315 -1.117) 1.163 5.493 ( 1.393 1.753 -3.963) 4.552 5.644 ( -1.325 -2.560 0.859) 3.008 5.718 ( 2.376 -2.305 -2.253) 4.004 6.061 ( 1.581 2.308 0.622) 2.866 6.127 ( 4.143 1.051 -1.992) 4.716 6.381 ( -1.436 -1.411 -0.113) 2.016 6.400 ( -0.506 -1.182 -0.550) 1.398 6.838 ( -1.426 0.548 -1.167) 1.923 6.862 ( -0.431 0.118 -0.386) 0.591 9.273 ( 1.175 0.166 -2.088) 2.402 9.275 ( 2.032 0.171 -2.511) 3.234 10.168 ( -0.130 0.721 1.695) 1.847 10.199 ( -0.011 0.192 -0.444) 0.484 10.696 ( 0.497 1.777 0.948) 2.074 10.757 ( 3.068 0.956 0.807) 3.313 11.040 ( -4.817 -3.265 2.330) 6.268 11.062 ( -4.125 -2.554 1.526) 5.086 ======================= Grid point 103 (57/66) ======================= q-point: ( 0.33 0.20 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 6.938 3.465 2.651) 8.196 1.544 ( 5.112 2.173 1.897) 5.869 1.608 ( 4.601 1.028 0.547) 4.746 1.696 ( 0.146 -0.656 2.864) 2.942 1.740 ( 0.800 -3.658 -0.992) 3.874 1.779 ( 0.335 -0.423 2.464) 2.522 1.827 ( -2.095 -1.670 -3.281) 4.236 1.921 ( -1.462 3.827 -0.479) 4.125 2.016 ( 0.107 1.031 0.136) 1.045 2.070 ( 0.578 -1.201 -1.490) 1.999 2.134 ( -2.645 3.204 3.275) 5.290 2.166 ( 1.048 1.814 1.108) 2.370 2.184 ( 2.064 0.453 -1.943) 2.871 2.299 ( 0.988 -2.043 -0.309) 2.290 2.351 ( -0.085 -1.075 -2.919) 3.111 2.435 ( 1.838 -0.566 1.385) 2.370 2.517 ( -3.536 -0.258 1.425) 3.821 2.572 ( -3.026 -0.565 -4.401) 5.370 2.612 ( -3.627 -2.154 1.403) 4.445 2.716 ( -0.390 -1.889 -0.620) 2.026 2.762 ( -4.318 3.051 -4.625) 7.024 2.897 ( -3.307 5.048 -4.569) 7.570 2.929 ( 3.835 -1.100 5.883) 7.108 3.046 ( 0.744 0.340 1.605) 1.802 3.239 ( -0.559 -1.226 2.203) 2.583 3.256 ( -0.117 -0.572 -2.109) 2.188 3.312 ( 1.119 1.956 -2.301) 3.220 3.383 ( -0.258 0.228 -0.253) 0.427 3.733 ( 1.981 -2.044 -5.184) 5.914 3.758 ( -1.874 -3.118 7.277) 8.135 3.913 ( -0.790 -0.179 0.556) 0.982 3.983 ( -1.718 -0.554 -0.636) 1.914 4.170 ( -1.273 2.381 3.229) 4.209 4.238 ( 0.624 0.081 -3.460) 3.517 4.598 ( 1.272 0.481 0.294) 1.391 4.616 ( 2.749 -0.611 2.437) 3.724 4.738 ( -1.523 3.258 2.643) 4.463 4.754 ( -0.179 3.466 -2.178) 4.098 4.879 ( 3.644 -1.114 -0.376) 3.829 4.911 ( 3.626 0.166 -0.798) 3.717 5.171 ( -2.789 -0.518 4.288) 5.141 5.215 ( -1.161 -1.568 0.310) 1.976 5.428 ( 0.038 0.076 -0.840) 0.844 5.506 ( 2.024 2.437 -0.518) 3.210 5.596 ( -3.077 -2.409 -1.122) 4.065 5.729 ( -0.147 -1.699 -3.068) 3.510 6.127 ( 4.662 1.210 0.593) 4.853 6.220 ( 6.018 0.152 -1.851) 6.298 6.334 ( -3.211 -1.260 -0.503) 3.486 6.372 ( -2.324 -0.965 0.043) 2.517 6.801 ( -1.396 0.497 -1.439) 2.066 6.833 ( -1.750 -0.155 -1.453) 2.280 9.275 ( 0.151 0.742 -0.723) 1.047 9.308 ( 2.707 0.067 -4.223) 5.016 10.185 ( 0.869 0.632 0.925) 1.418 10.195 ( -0.186 0.421 0.168) 0.490 10.729 ( 2.251 1.034 0.898) 2.635 10.831 ( 4.101 -0.612 0.650) 4.197 10.923 ( -6.429 -1.790 0.004) 6.673 10.987 ( -5.882 -2.007 4.414) 7.623 ======================= Grid point 104 (58/66) ======================= q-point: (-0.50 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( -0.692 -1.662 7.486) 7.700 1.564 ( -3.876 -0.379 7.786) 8.705 1.609 ( -9.379 -1.713 6.752) 11.683 1.705 ( -2.581 0.244 -1.869) 3.196 1.766 ( 1.135 -3.490 -2.151) 4.254 1.802 ( 1.283 2.447 3.308) 4.310 1.821 ( 8.210 -1.430 -4.849) 9.642 1.904 ( 0.026 4.939 -4.596) 6.746 2.022 ( 1.792 0.241 -1.479) 2.336 2.054 ( 0.292 -0.786 -3.284) 3.390 2.169 ( 0.995 -2.646 0.865) 2.956 2.188 ( -1.744 -0.095 0.003) 1.746 2.226 ( 1.147 0.803 1.377) 1.963 2.254 ( -1.475 2.938 -0.873) 3.402 2.379 ( 1.779 3.477 3.081) 4.974 2.422 ( -3.985 4.621 -0.275) 6.108 2.465 ( -4.661 -1.146 2.578) 5.448 2.493 ( 2.754 -4.270 0.328) 5.091 2.588 ( -1.939 -1.658 1.254) 2.843 2.682 ( -0.683 1.087 -3.923) 4.127 2.717 ( 0.682 1.650 2.003) 2.683 2.832 ( 1.508 4.183 -9.002) 10.040 3.018 ( 1.861 -1.299 4.546) 5.081 3.070 ( 0.999 0.061 -0.504) 1.121 3.219 ( -1.160 -1.761 -0.037) 2.109 3.253 ( 1.130 -0.478 -3.363) 3.580 3.338 ( 1.420 0.261 0.548) 1.545 3.367 ( -0.727 -0.403 -1.514) 1.727 3.734 ( -3.350 -0.877 3.244) 4.745 3.775 ( 3.795 -0.361 -1.761) 4.199 3.926 ( 1.364 -1.020 1.087) 2.021 3.941 ( -1.641 -0.604 -0.543) 1.830 4.164 ( -1.119 1.931 3.183) 3.888 4.234 ( 1.206 0.113 -3.737) 3.928 4.639 ( 1.752 1.844 1.870) 3.157 4.662 ( -1.379 1.288 0.743) 2.028 4.726 ( 2.765 2.373 0.144) 3.646 4.737 ( -1.700 2.470 -1.001) 3.161 4.921 ( -0.095 -1.105 0.096) 1.113 4.943 ( 0.150 -1.038 -1.928) 2.195 5.156 ( -1.531 -0.519 4.223) 4.522 5.220 ( 2.178 -1.890 -1.581) 3.288 5.451 ( 3.132 0.738 1.041) 3.382 5.489 ( -3.162 1.454 -2.173) 4.103 5.598 ( 2.918 -1.238 2.749) 4.196 5.674 ( -3.278 -1.240 -4.349) 5.586 6.231 ( 2.722 -0.095 0.586) 2.786 6.249 ( -1.733 0.151 -1.015) 2.014 6.301 ( -4.494 -0.323 0.735) 4.565 6.331 ( 4.615 -1.571 -2.379) 5.425 6.781 ( 0.163 0.235 -0.284) 0.403 6.792 ( -1.178 0.035 -1.352) 1.793 9.271 ( -0.446 1.135 0.471) 1.307 9.323 ( 1.270 0.076 -4.866) 5.029 10.194 ( -0.233 0.367 0.584) 0.728 10.204 ( 0.833 0.449 -0.495) 1.068 10.794 ( 2.613 0.027 1.878) 3.218 10.806 ( -4.367 -0.080 0.627) 4.412 10.890 ( -5.940 -1.298 3.773) 7.156 10.928 ( 5.457 -2.165 0.373) 5.883 ======================= Grid point 105 (59/66) ======================= q-point: (-0.33 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -17.660 -3.592 10.631) 20.924 1.538 ( -6.745 2.986 13.939) 15.771 1.600 ( 1.074 -4.936 2.225) 5.520 1.655 ( -1.181 7.019 -3.930) 8.131 1.771 ( 0.347 -2.080 -0.588) 2.189 1.800 ( -3.110 2.632 -1.650) 4.396 1.858 ( 0.417 0.766 -3.117) 3.237 1.952 ( 5.402 0.378 -4.237) 6.876 2.025 ( -1.079 0.489 1.398) 1.833 2.094 ( -0.799 -0.839 -2.682) 2.921 2.117 ( 2.567 0.763 5.532) 6.147 2.163 ( -2.149 1.712 0.479) 2.789 2.192 ( -0.326 -0.259 -0.785) 0.888 2.302 ( -3.977 5.176 -1.226) 6.642 2.325 ( 1.986 -0.687 0.507) 2.161 2.384 ( -3.858 0.727 4.643) 6.080 2.489 ( 0.824 -1.051 4.315) 4.517 2.509 ( -0.624 -2.984 -1.729) 3.505 2.618 ( 4.376 1.957 2.049) 5.214 2.669 ( 1.829 0.175 -2.285) 2.932 2.794 ( 3.921 1.492 4.270) 5.986 2.834 ( 2.870 -1.671 -7.557) 8.254 3.044 ( -0.178 -0.657 -1.425) 1.580 3.072 ( 0.064 0.410 -1.978) 2.021 3.220 ( 0.845 -2.297 0.462) 2.491 3.261 ( 1.602 -1.429 -1.455) 2.593 3.340 ( -0.465 -0.055 -2.434) 2.479 3.367 ( 0.798 -0.712 0.696) 1.276 3.674 ( -3.587 0.631 0.981) 3.772 3.844 ( 3.661 0.261 -1.419) 3.935 3.921 ( 0.339 -0.153 -0.165) 0.407 3.969 ( 1.696 -1.302 0.662) 2.239 4.169 ( -0.014 1.315 3.024) 3.297 4.242 ( 1.441 0.235 -3.659) 3.940 4.603 ( -2.628 1.896 -0.360) 3.260 4.674 ( -2.819 1.008 -2.123) 3.670 4.699 ( 1.722 2.658 1.344) 3.441 4.787 ( 2.088 1.590 -0.181) 2.630 4.869 ( -3.717 -1.294 -0.202) 3.941 4.921 ( -1.846 0.102 -1.728) 2.530 5.157 ( 0.062 -0.771 3.674) 3.755 5.265 ( 3.063 -0.565 -2.923) 4.272 5.436 ( -0.164 0.810 -1.937) 2.105 5.543 ( -0.230 1.398 -1.932) 2.396 5.571 ( -0.160 -2.603 -0.306) 2.626 5.661 ( 1.027 -1.051 3.602) 3.891 6.144 ( -4.525 0.203 -0.795) 4.599 6.197 ( -5.411 1.030 0.017) 5.508 6.335 ( 4.155 -0.591 -0.612) 4.242 6.390 ( 2.065 -1.830 -1.562) 3.170 6.784 ( 0.796 0.528 0.127) 0.963 6.808 ( 2.017 -0.043 1.022) 2.262 9.264 ( -0.431 0.790 0.236) 0.930 9.303 ( -0.738 0.027 -3.641) 3.715 10.191 ( -0.089 0.488 0.034) 0.497 10.209 ( 0.032 0.804 -0.915) 1.218 10.723 ( -3.412 0.708 1.477) 3.785 10.801 ( -4.865 -0.592 3.368) 5.946 10.894 ( 4.454 -0.583 2.833) 5.311 11.044 ( 6.126 -3.578 -0.810) 7.141 ======================= Grid point 106 (60/66) ======================= q-point: (-0.17 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( -11.166 1.338 13.273) 17.397 1.445 ( -9.848 10.849 12.405) 19.198 1.544 ( -5.694 3.962 -6.123) 9.252 1.621 ( 0.468 2.913 -3.519) 4.592 1.752 ( 2.320 -3.945 -2.827) 5.379 1.793 ( 1.061 -0.486 0.501) 1.270 1.887 ( 2.802 0.015 -0.323) 2.821 2.002 ( 0.458 -1.983 0.300) 2.057 2.051 ( 0.309 -1.029 -1.499) 1.845 2.072 ( 0.091 -2.120 -0.862) 2.290 2.120 ( -0.779 -0.012 4.998) 5.059 2.171 ( 0.173 -0.402 -1.192) 1.270 2.215 ( 0.452 3.326 3.585) 4.911 2.271 ( 1.435 2.523 2.325) 3.719 2.301 ( -1.589 0.276 0.087) 1.615 2.373 ( -1.588 2.238 4.226) 5.039 2.467 ( -1.743 1.284 1.407) 2.582 2.537 ( 1.406 -0.500 2.280) 2.725 2.664 ( 1.635 0.297 -2.598) 3.083 2.753 ( 3.597 -1.495 2.704) 4.742 2.813 ( -1.324 -3.640 -0.882) 3.972 2.910 ( 4.584 -0.521 1.329) 4.801 3.008 ( -0.161 -0.176 -6.936) 6.940 3.070 ( 0.367 0.583 -1.278) 1.451 3.220 ( -1.208 -1.418 1.534) 2.413 3.302 ( 1.650 -3.069 -2.523) 4.302 3.323 ( 1.165 1.604 -2.499) 3.190 3.382 ( 0.287 -0.549 0.766) 0.985 3.622 ( -2.277 -1.001 3.082) 3.960 3.878 ( 0.992 -0.734 -4.476) 4.643 3.946 ( 1.898 0.360 -0.162) 1.939 3.989 ( -0.018 -0.515 0.654) 0.833 4.192 ( 0.558 0.480 2.048) 2.177 4.242 ( 0.750 0.387 -3.801) 3.893 4.567 ( -1.018 0.424 0.164) 1.115 4.619 ( -1.039 -0.880 -2.532) 2.875 4.707 ( -1.829 3.310 1.842) 4.207 4.804 ( -0.043 0.182 1.562) 1.573 4.813 ( -0.630 2.939 -4.643) 5.531 4.871 ( -1.671 -0.310 -1.257) 2.114 5.194 ( 0.686 -0.542 4.648) 4.729 5.299 ( 1.924 -0.358 -3.377) 3.903 5.440 ( -3.005 0.923 -1.248) 3.382 5.454 ( 1.967 0.687 -1.147) 2.379 5.643 ( 1.565 -2.428 1.223) 3.137 5.675 ( -0.520 -1.499 2.013) 2.563 6.073 ( -2.363 1.260 0.303) 2.695 6.114 ( -2.408 1.840 -1.516) 3.388 6.388 ( 1.708 -1.127 -0.776) 2.189 6.403 ( 0.238 -1.731 -0.786) 1.916 6.817 ( 1.862 0.882 0.866) 2.235 6.851 ( 1.393 0.012 0.774) 1.593 9.260 ( 0.271 0.158 -1.012) 1.060 9.267 ( -1.012 0.120 -1.556) 1.861 10.190 ( -0.372 0.711 0.130) 0.813 10.199 ( -0.217 0.660 -0.981) 1.203 10.689 ( -0.967 1.322 1.738) 2.388 10.737 ( -3.351 1.070 2.623) 4.388 10.992 ( 3.220 -1.696 4.220) 5.573 11.135 ( 3.549 -4.776 -2.735) 6.549 ======================= Grid point 107 (61/66) ======================= q-point: ( 0.00 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 5.906 11.918 9.182) 16.163 1.490 ( -2.387 3.764 -6.130) 7.579 1.612 ( 3.666 -5.663 2.935) 7.357 1.646 ( -1.090 5.422 10.143) 11.553 1.715 ( -2.822 -1.162 -2.950) 4.245 1.788 ( -1.965 1.516 -1.340) 2.821 1.882 ( -3.276 -1.447 4.948) 6.107 1.918 ( -1.189 -5.421 2.850) 6.239 2.005 ( -0.545 2.570 -3.826) 4.641 2.041 ( 2.031 -0.399 -5.324) 5.712 2.080 ( 2.399 -1.038 -0.515) 2.665 2.153 ( 0.474 -4.104 -5.286) 6.709 2.252 ( -0.689 3.243 0.788) 3.407 2.291 ( -0.019 -0.077 -2.090) 2.091 2.370 ( 2.176 1.216 1.289) 2.806 2.417 ( -1.983 -1.549 -3.278) 4.133 2.541 ( -0.162 4.732 8.867) 10.052 2.636 ( 0.038 -2.347 0.300) 2.366 2.680 ( 4.291 3.488 -0.198) 5.534 2.696 ( -2.671 -0.407 -0.224) 2.712 2.801 ( -1.068 0.807 4.578) 4.769 2.884 ( 1.299 -4.584 -2.227) 5.260 3.044 ( 0.117 3.652 2.551) 4.456 3.096 ( 0.050 1.562 -2.378) 2.846 3.171 ( -0.982 -2.090 4.219) 4.809 3.204 ( 0.528 -5.557 2.502) 6.117 3.368 ( 1.140 0.765 0.343) 1.415 3.381 ( 0.394 -0.472 1.079) 1.242 3.625 ( -0.787 3.338 -2.452) 4.216 3.732 ( -1.571 -5.809 -9.090) 10.902 3.979 ( -0.709 0.110 0.173) 0.738 3.982 ( 0.752 -0.134 -0.154) 0.779 4.227 ( 0.092 1.343 0.416) 1.408 4.243 ( 0.431 -0.143 -1.261) 1.340 4.550 ( -0.634 0.372 -0.572) 0.931 4.568 ( -0.367 -1.248 -2.253) 2.601 4.785 ( 0.481 3.264 1.684) 3.705 4.817 ( -0.510 0.610 -1.542) 1.735 4.826 ( 0.356 0.319 0.419) 0.635 4.836 ( -0.187 -0.541 -0.598) 0.828 5.226 ( -1.220 1.215 2.544) 3.072 5.261 ( -1.394 -1.783 -0.424) 2.303 5.472 ( 0.482 2.169 0.248) 2.236 5.500 ( 1.889 0.418 -2.022) 2.799 5.601 ( -0.616 -1.258 1.248) 1.877 5.625 ( 1.045 -2.827 -1.029) 3.185 6.104 ( 0.237 1.900 -0.547) 1.991 6.115 ( 0.392 0.818 -1.511) 1.762 6.368 ( -0.111 -0.891 -0.234) 0.928 6.373 ( 0.392 -1.259 -0.696) 1.491 6.866 ( 0.681 0.404 0.103) 0.799 6.868 ( 0.070 0.152 -0.093) 0.192 9.259 ( 0.730 0.307 -1.302) 1.524 9.265 ( 0.922 -0.175 -1.794) 2.025 10.189 ( -0.911 0.612 0.498) 1.205 10.197 ( -0.166 -0.208 -0.297) 0.399 10.748 ( 0.951 1.870 1.578) 2.625 10.749 ( -0.663 1.822 1.476) 2.436 11.003 ( -0.376 -1.347 3.154) 3.450 11.035 ( -1.069 -4.196 -0.018) 4.330 ======================= Grid point 108 (62/66) ======================= q-point: ( 0.17 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 3.605 6.622 -7.528) 10.655 1.540 ( 8.959 5.499 3.042) 10.944 1.620 ( -0.596 -4.795 -4.484) 6.592 1.672 ( -2.475 4.858 5.494) 7.740 1.728 ( 1.352 4.616 7.270) 8.718 1.780 ( -0.056 -2.308 0.164) 2.314 1.814 ( -4.311 -0.957 8.032) 9.166 1.957 ( 2.128 -6.208 1.708) 6.781 1.992 ( 1.574 2.109 -1.933) 3.265 2.037 ( 0.900 -1.387 -6.433) 6.642 2.110 ( 1.017 -0.345 -0.652) 1.256 2.150 ( 2.233 -3.028 -3.203) 4.941 2.270 ( 0.918 5.651 2.990) 6.459 2.278 ( -1.597 2.294 -2.236) 3.579 2.345 ( -2.400 -2.554 -3.326) 4.832 2.383 ( 0.798 -3.403 0.417) 3.520 2.548 ( -3.759 1.677 2.660) 4.901 2.608 ( -4.136 -2.188 -0.065) 4.680 2.665 ( 1.565 0.203 -1.015) 1.876 2.694 ( -2.342 -1.286 -0.801) 2.790 2.834 ( 2.211 3.718 4.255) 6.068 2.890 ( -0.192 -0.858 -1.802) 2.005 3.046 ( -1.082 2.488 1.140) 2.943 3.075 ( -0.383 2.818 -2.195) 3.592 3.182 ( -0.250 -2.037 3.558) 4.107 3.220 ( 0.257 -3.919 0.613) 3.975 3.372 ( -0.574 1.535 -2.858) 3.295 3.388 ( 0.239 0.079 0.254) 0.358 3.647 ( 1.619 -1.010 5.082) 5.429 3.678 ( 0.974 -3.394 -6.068) 7.021 3.955 ( -1.632 1.137 0.099) 1.992 3.984 ( -0.545 -1.364 -0.172) 1.479 4.224 ( -0.488 1.561 0.346) 1.671 4.242 ( 0.212 -0.242 -1.514) 1.548 4.555 ( 1.137 0.010 1.378) 1.786 4.566 ( 1.065 -0.893 -0.264) 1.415 4.802 ( 0.007 2.119 1.307) 2.490 4.815 ( 1.309 0.960 -1.109) 1.965 4.837 ( 0.664 1.284 -0.617) 1.572 4.854 ( 2.311 -0.090 -0.093) 2.315 5.202 ( -2.840 0.311 3.889) 4.826 5.220 ( -2.770 -1.423 0.865) 3.232 5.456 ( -0.833 2.103 -0.976) 2.464 5.505 ( 0.009 -1.544 -2.560) 2.989 5.610 ( 0.666 0.703 -0.061) 0.970 5.659 ( 2.219 -3.010 -1.326) 3.968 6.114 ( 1.553 2.301 -0.697) 2.862 6.142 ( 2.864 -0.111 -1.292) 3.144 6.357 ( -1.037 -0.449 -0.176) 1.144 6.369 ( -0.404 -1.405 -0.677) 1.611 6.852 ( -1.308 0.625 -0.897) 1.705 6.861 ( -0.926 -0.236 -0.660) 1.161 9.277 ( 1.620 0.138 -2.162) 2.705 9.278 ( 1.827 0.069 -2.374) 2.996 10.186 ( 0.087 0.864 1.304) 1.566 10.199 ( 0.137 -0.303 0.513) 0.611 10.745 ( -0.073 2.471 0.514) 2.525 10.775 ( 1.106 0.107 0.608) 1.267 10.977 ( -3.734 -1.556 1.977) 4.502 10.998 ( -2.958 -2.879 2.091) 4.627 ======================= Grid point 109 (63/66) ======================= q-point: ( 0.33 0.40 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 8.548 2.768 -6.267) 10.955 1.599 ( 1.734 -1.516 -4.157) 4.753 1.613 ( -4.985 -0.375 5.565) 7.481 1.644 ( -4.114 -2.107 7.182) 8.541 1.736 ( -1.548 1.807 4.718) 5.284 1.781 ( -2.952 -1.942 1.472) 3.828 1.863 ( 4.949 8.919 6.079) 11.874 1.984 ( 2.386 1.864 -6.642) 7.299 2.009 ( 0.881 -2.552 -6.172) 6.737 2.052 ( 2.681 -2.960 1.425) 4.241 2.128 ( -2.001 1.153 2.312) 3.268 2.184 ( 2.119 -1.312 0.336) 2.515 2.219 ( -0.043 1.116 -4.985) 5.109 2.265 ( 0.758 -2.089 -2.416) 3.283 2.362 ( 2.516 2.074 4.188) 5.308 2.427 ( 1.606 0.850 -2.063) 2.749 2.459 ( -3.380 -2.703 -0.014) 4.328 2.519 ( -4.163 -3.735 -0.756) 5.644 2.628 ( -3.156 3.032 1.946) 4.790 2.691 ( 0.306 -1.881 -0.616) 2.002 2.842 ( -2.973 3.552 0.114) 4.634 2.896 ( 0.478 -1.850 2.241) 2.944 3.016 ( -0.795 5.819 -1.359) 6.028 3.080 ( 1.175 1.918 0.285) 2.267 3.187 ( -0.785 -2.637 0.639) 2.824 3.219 ( 0.172 -3.149 -2.034) 3.753 3.348 ( 0.021 1.451 -2.842) 3.191 3.375 ( -0.772 -1.036 -1.763) 2.186 3.700 ( 2.531 -0.742 -0.189) 2.645 3.706 ( 0.938 -1.357 5.300) 5.551 3.923 ( -1.345 1.225 -0.192) 1.829 3.958 ( -1.694 -1.727 -0.835) 2.559 4.215 ( -0.773 1.560 0.719) 1.884 4.235 ( 0.027 -0.456 -1.723) 1.782 4.607 ( 2.695 0.355 1.601) 3.155 4.612 ( 2.986 -0.061 3.202) 4.379 4.803 ( -0.267 2.744 -0.432) 2.791 4.838 ( -0.367 2.377 -1.115) 2.652 4.854 ( 2.690 -0.108 -0.205) 2.700 4.901 ( 2.008 -1.390 -0.911) 2.607 5.162 ( -2.716 0.032 2.740) 3.858 5.180 ( -1.872 -1.505 2.390) 3.388 5.447 ( 0.408 1.788 -0.371) 1.871 5.501 ( 0.960 -2.885 -0.952) 3.186 5.601 ( -0.991 3.166 -1.552) 3.662 5.674 ( 0.101 -3.289 -2.351) 4.045 6.164 ( 3.761 2.165 -0.291) 4.349 6.207 ( 4.337 -1.555 -1.183) 4.757 6.321 ( -2.536 0.408 -0.075) 2.569 6.345 ( -1.900 -1.484 -0.371) 2.439 6.814 ( -1.632 0.675 -1.374) 2.237 6.827 ( -1.764 -0.481 -1.413) 2.311 9.293 ( 1.221 0.837 -1.721) 2.270 9.306 ( 2.213 -0.337 -3.057) 3.789 10.199 ( 0.346 0.535 1.009) 1.194 10.203 ( -0.117 0.157 0.708) 0.735 10.760 ( 1.465 1.917 0.495) 2.463 10.805 ( 1.848 -1.977 0.244) 2.717 10.901 ( -4.555 0.389 1.622) 4.851 10.936 ( -4.630 -2.435 2.805) 5.936 ======================= Grid point 110 (64/66) ======================= q-point: (-0.50 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.510 ( -9.079 -1.061 10.671) 14.051 1.526 ( -8.700 -2.096 10.031) 13.442 1.630 ( -2.079 1.970 4.350) 5.209 1.681 ( 3.951 -2.689 -2.238) 5.277 1.732 ( 0.878 0.801 -1.174) 1.671 1.764 ( 6.947 -2.168 -3.558) 8.101 1.924 ( 0.275 5.756 -0.816) 5.820 1.987 ( 2.306 0.101 -9.135) 9.422 2.038 ( 1.349 0.133 -0.592) 1.479 2.062 ( -0.705 5.535 -0.699) 5.623 2.095 ( -1.182 -3.584 2.900) 4.760 2.174 ( 0.181 -0.659 -3.758) 3.820 2.258 ( 1.738 -0.252 0.454) 1.814 2.292 ( -0.436 -1.236 -2.223) 2.581 2.381 ( -1.506 -0.692 3.181) 3.587 2.414 ( -0.192 -1.610 1.678) 2.333 2.451 ( 1.420 -0.158 -2.302) 2.709 2.468 ( -0.002 -0.542 -2.095) 2.164 2.623 ( 0.833 4.160 4.302) 6.042 2.683 ( -0.779 -1.254 -1.487) 2.096 2.784 ( -2.937 4.573 5.003) 7.387 2.878 ( -1.663 -2.542 -2.179) 3.739 3.029 ( 0.623 4.389 4.062) 6.012 3.104 ( 0.939 2.024 -0.898) 2.405 3.157 ( -1.715 -3.058 -0.995) 3.644 3.209 ( 0.557 -3.689 -4.363) 5.741 3.341 ( 0.245 0.255 -0.905) 0.971 3.353 ( -0.310 -0.774 -1.559) 1.768 3.735 ( 0.007 0.988 2.601) 2.782 3.760 ( 3.180 -1.049 -0.077) 3.349 3.912 ( 0.470 -0.010 -0.244) 0.529 3.924 ( -0.706 -0.875 -1.191) 1.638 4.204 ( -0.586 1.650 0.826) 1.936 4.229 ( 0.487 -0.689 -1.641) 1.845 4.674 ( 2.207 1.217 2.094) 3.277 4.683 ( 1.674 0.426 1.835) 2.520 4.791 ( 0.338 3.011 -1.631) 3.441 4.802 ( -2.249 2.805 -1.851) 4.044 4.889 ( -0.617 -1.402 0.709) 1.688 4.908 ( -0.002 -2.191 -0.738) 2.311 5.151 ( -0.436 0.320 2.450) 2.509 5.176 ( 1.488 -1.958 0.137) 2.463 5.475 ( 2.283 1.501 0.932) 2.886 5.505 ( -1.059 -0.661 -1.497) 1.949 5.590 ( 1.204 1.190 0.531) 1.774 5.634 ( -2.338 -2.365 -3.374) 4.737 6.237 ( 0.335 0.710 0.132) 0.796 6.251 ( -0.136 -0.201 -1.130) 1.156 6.292 ( -2.320 -0.394 -0.107) 2.356 6.298 ( 3.004 -1.132 -0.684) 3.283 6.787 ( -0.240 0.281 -0.577) 0.685 6.791 ( -0.731 -0.141 -1.015) 1.259 9.299 ( 0.043 1.296 -1.016) 1.647 9.319 ( 0.718 -0.541 -3.099) 3.227 10.204 ( -0.034 0.504 0.539) 0.739 10.210 ( 0.596 0.000 -0.074) 0.600 10.799 ( -0.587 0.471 1.678) 1.839 10.806 ( -1.793 -0.041 0.965) 2.036 10.865 ( -2.895 -0.661 2.453) 3.851 10.879 ( 2.884 -1.925 1.104) 3.639 ======================= Grid point 111 (65/66) ======================= q-point: (-0.33 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -11.528 3.085 10.299) 15.763 1.457 ( -3.512 -6.958 7.148) 10.575 1.609 ( -3.924 3.552 12.908) 13.951 1.690 ( -1.727 -3.904 7.177) 8.351 1.816 ( 5.086 5.023 -7.558) 10.402 1.864 ( 3.062 1.633 -5.588) 6.578 1.916 ( -0.425 2.214 -2.091) 3.075 1.966 ( -3.123 2.836 -2.766) 5.044 1.991 ( 3.792 -0.048 -6.819) 7.803 2.079 ( -0.932 -0.372 -0.757) 1.257 2.102 ( -0.913 -0.717 5.447) 5.570 2.179 ( 0.998 -3.712 -2.214) 4.436 2.213 ( -3.057 -0.284 -2.681) 4.076 2.256 ( 0.731 -2.142 -1.070) 2.504 2.394 ( 0.013 0.719 1.333) 1.515 2.418 ( 0.948 -2.245 -0.252) 2.449 2.461 ( -0.827 5.010 -1.682) 5.349 2.501 ( 2.660 1.503 1.946) 3.623 2.652 ( 1.597 0.307 1.495) 2.208 2.678 ( 0.208 -0.297 0.123) 0.383 2.784 ( -1.556 2.542 5.309) 6.089 2.857 ( 0.524 -0.971 2.118) 2.389 3.045 ( -1.120 1.697 0.900) 2.223 3.104 ( 0.622 2.682 -2.619) 3.800 3.132 ( -0.980 -5.005 3.137) 5.987 3.193 ( -0.095 -4.396 -2.264) 4.945 3.341 ( 0.453 0.424 -1.035) 1.207 3.354 ( 0.722 -0.625 -0.636) 1.147 3.731 ( -0.751 4.003 -1.879) 4.485 3.812 ( 2.464 -3.104 -2.973) 4.955 3.922 ( 1.263 0.388 -0.346) 1.366 3.940 ( 1.810 -1.236 0.279) 2.210 4.206 ( 0.211 1.860 1.033) 2.138 4.236 ( 0.950 -0.878 -1.403) 1.908 4.649 ( -2.828 2.141 -2.076) 4.110 4.680 ( -3.175 -0.576 -3.265) 4.590 4.772 ( 1.179 3.485 1.740) 4.069 4.824 ( 1.545 -0.071 0.334) 1.583 4.842 ( -3.445 0.713 1.050) 3.671 4.899 ( -1.049 -2.432 -0.592) 2.714 5.170 ( 1.733 2.345 1.155) 3.136 5.232 ( 3.532 -2.667 -1.263) 4.603 5.463 ( -0.920 1.748 -2.242) 2.988 5.510 ( -1.183 -2.735 -1.751) 3.456 5.581 ( 0.202 2.103 0.085) 2.115 5.626 ( 0.720 -2.091 2.343) 3.222 6.167 ( -3.535 1.839 -0.578) 4.026 6.202 ( -3.682 -0.880 -0.767) 3.862 6.327 ( 2.849 0.187 -0.593) 2.916 6.349 ( 1.894 -1.740 -0.721) 2.671 6.796 ( 1.383 0.525 0.345) 1.519 6.805 ( 1.812 -0.264 0.721) 1.968 9.284 ( -0.893 0.943 -0.869) 1.562 9.299 ( -1.010 -0.451 -2.348) 2.596 10.208 ( 0.209 0.873 -0.054) 0.899 10.219 ( 0.309 -0.036 -0.628) 0.701 10.745 ( -2.688 1.387 1.950) 3.599 10.778 ( -2.814 -1.554 2.701) 4.199 10.900 ( 3.199 1.544 1.818) 3.990 10.959 ( 3.995 -3.834 0.727) 5.585 ======================= Grid point 112 (66/66) ======================= q-point: (-0.17 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.87e-04 5.87e-04 5.87e-04 5.87e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -3.844 9.698 10.355) 14.699 1.474 ( 1.410 -11.381 5.759) 12.833 1.615 ( -3.087 5.256 11.973) 13.435 1.668 ( -4.780 3.455 0.321) 5.907 1.757 ( -2.687 2.779 0.238) 3.873 1.858 ( -1.702 3.536 -4.785) 6.188 1.910 ( -2.528 -1.891 0.631) 3.219 1.931 ( 2.462 0.105 -3.818) 4.544 2.034 ( 3.171 -1.979 -6.464) 7.467 2.045 ( -1.447 -0.475 -2.510) 2.936 2.056 ( -3.333 -0.602 3.525) 4.888 2.160 ( 1.505 -4.524 -3.964) 6.200 2.244 ( 2.133 2.445 0.791) 3.340 2.299 ( 2.380 -1.283 0.310) 2.721 2.346 ( -2.611 3.643 -3.128) 5.466 2.423 ( 1.174 -3.980 -1.408) 4.382 2.493 ( 1.145 7.668 7.114) 10.522 2.581 ( 4.012 2.675 1.583) 5.075 2.656 ( -1.248 -1.594 -0.677) 2.134 2.701 ( 1.929 -3.805 -0.419) 4.287 2.788 ( -1.152 3.511 6.184) 7.204 2.882 ( -0.232 -3.272 1.868) 3.775 3.027 ( 0.238 2.792 -0.404) 2.831 3.099 ( 0.678 0.943 -2.560) 2.811 3.157 ( -0.060 -5.117 6.350) 8.155 3.184 ( -0.313 -4.253 1.060) 4.395 3.349 ( 0.990 0.911 -1.253) 1.838 3.365 ( 0.569 -0.686 0.363) 0.962 3.683 ( -2.015 5.421 -4.814) 7.525 3.805 ( -0.385 -5.376 -7.210) 9.002 3.956 ( 1.852 0.693 0.014) 1.978 3.975 ( 1.033 -0.902 0.635) 1.512 4.218 ( 0.349 1.566 0.847) 1.814 4.242 ( 0.472 -0.552 -1.489) 1.656 4.583 ( -2.140 1.055 -1.949) 3.081 4.604 ( -2.066 -0.772 -2.781) 3.550 4.786 ( -1.484 3.457 1.494) 4.048 4.809 ( 0.546 0.388 0.591) 0.893 4.839 ( 0.074 -0.073 -0.539) 0.549 4.863 ( -1.935 -1.223 -1.141) 2.557 5.215 ( 1.394 2.554 1.181) 3.140 5.273 ( 1.311 -2.214 -2.375) 3.502 5.458 ( -0.244 0.714 -1.275) 1.481 5.467 ( 1.158 0.151 0.225) 1.190 5.606 ( 0.383 -0.387 0.611) 0.818 5.631 ( -1.079 -2.185 1.462) 2.842 6.115 ( -1.343 2.191 -0.639) 2.648 6.140 ( -1.940 0.186 -1.190) 2.284 6.362 ( 1.207 -0.896 -0.674) 1.648 6.367 ( 0.431 -1.270 -0.390) 1.396 6.836 ( 1.940 0.812 0.640) 2.198 6.848 ( 1.722 -0.323 0.696) 1.885 9.265 ( -0.302 0.213 -1.106) 1.166 9.268 ( -0.750 -0.045 -1.334) 1.531 10.205 ( -0.417 0.598 -0.362) 0.814 10.210 ( -0.740 0.229 -0.706) 1.048 10.727 ( -0.315 2.082 2.193) 3.040 10.755 ( -1.183 -0.007 2.485) 2.752 10.968 ( 2.183 0.289 2.397) 3.255 11.025 ( 2.093 -4.739 0.104) 5.181 =================== 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 3/12600 10.0 374.759 344.014 489.131 0.000 22.546 0.000 3/12600 20.0 88.295 71.625 88.763 0.000 5.914 0.000 3/12600 30.0 36.994 31.502 37.809 0.000 1.777 0.000 3/12600 40.0 21.222 18.627 21.987 0.000 0.811 0.000 3/12600 50.0 14.352 12.819 14.991 0.000 0.475 0.000 3/12600 60.0 10.706 9.665 11.238 0.000 0.322 0.000 3/12600 70.0 8.505 7.733 8.958 0.000 0.239 0.000 3/12600 80.0 7.052 6.443 7.444 0.000 0.187 0.000 3/12600 90.0 6.028 5.526 6.373 0.000 0.153 0.000 3/12600 100.0 5.269 4.842 5.578 0.000 0.128 0.000 3/12600 110.0 4.685 4.313 4.964 0.000 0.110 0.000 3/12600 120.0 4.221 3.892 4.476 0.000 0.096 0.000 3/12600 130.0 3.844 3.548 4.079 0.000 0.084 0.000 3/12600 140.0 3.531 3.261 3.749 0.000 0.075 0.000 3/12600 150.0 3.267 3.019 3.470 0.000 0.068 0.000 3/12600 160.0 3.041 2.812 3.231 0.000 0.062 0.000 3/12600 170.0 2.845 2.632 3.025 0.000 0.056 0.000 3/12600 180.0 2.674 2.474 2.844 0.000 0.052 0.000 3/12600 190.0 2.522 2.335 2.684 0.000 0.048 0.000 3/12600 200.0 2.388 2.211 2.541 0.000 0.045 0.000 3/12600 210.0 2.268 2.099 2.414 0.000 0.042 0.000 3/12600 220.0 2.159 1.999 2.299 0.000 0.039 0.000 3/12600 230.0 2.061 1.908 2.194 0.000 0.037 0.000 3/12600 240.0 1.971 1.825 2.099 0.000 0.035 0.000 3/12600 250.0 1.889 1.749 2.013 0.000 0.033 0.000 3/12600 260.0 1.814 1.680 1.933 0.000 0.031 0.000 3/12600 270.0 1.744 1.616 1.859 0.000 0.030 0.000 3/12600 280.0 1.680 1.556 1.791 0.000 0.028 0.000 3/12600 290.0 1.620 1.501 1.728 0.000 0.027 0.000 3/12600 300.0 1.565 1.450 1.669 0.000 0.026 0.000 3/12600 310.0 1.513 1.402 1.614 0.000 0.025 0.000 3/12600 320.0 1.465 1.357 1.562 0.000 0.024 0.000 3/12600 330.0 1.420 1.315 1.514 0.000 0.023 0.000 3/12600 340.0 1.377 1.276 1.469 0.000 0.022 0.000 3/12600 350.0 1.337 1.239 1.426 0.000 0.021 0.000 3/12600 360.0 1.299 1.204 1.386 0.000 0.020 0.000 3/12600 370.0 1.264 1.171 1.348 0.000 0.020 0.000 3/12600 380.0 1.230 1.139 1.313 0.000 0.019 0.000 3/12600 390.0 1.198 1.110 1.278 0.000 0.019 0.000 3/12600 400.0 1.168 1.082 1.246 0.000 0.018 0.000 3/12600 410.0 1.139 1.055 1.216 0.000 0.017 0.000 3/12600 420.0 1.111 1.029 1.186 0.000 0.017 0.000 3/12600 430.0 1.085 1.005 1.159 0.000 0.017 0.000 3/12600 440.0 1.060 0.982 1.132 0.000 0.016 0.000 3/12600 450.0 1.037 0.960 1.107 0.000 0.016 0.000 3/12600 460.0 1.014 0.939 1.083 0.000 0.015 0.000 3/12600 470.0 0.992 0.919 1.059 0.000 0.015 0.000 3/12600 480.0 0.971 0.900 1.037 0.000 0.015 0.000 3/12600 490.0 0.951 0.881 1.016 0.000 0.014 0.000 3/12600 500.0 0.932 0.863 0.995 0.000 0.014 0.000 3/12600 510.0 0.914 0.846 0.976 0.000 0.014 0.000 3/12600 520.0 0.896 0.830 0.957 0.000 0.013 0.000 3/12600 530.0 0.879 0.814 0.939 0.000 0.013 0.000 3/12600 540.0 0.863 0.799 0.921 0.000 0.013 0.000 3/12600 550.0 0.847 0.784 0.905 0.000 0.012 0.000 3/12600 560.0 0.832 0.770 0.888 0.000 0.012 0.000 3/12600 570.0 0.817 0.757 0.873 0.000 0.012 0.000 3/12600 580.0 0.803 0.744 0.858 0.000 0.012 0.000 3/12600 590.0 0.789 0.731 0.843 0.000 0.011 0.000 3/12600 600.0 0.776 0.719 0.829 0.000 0.011 0.000 3/12600 610.0 0.763 0.707 0.815 0.000 0.011 0.000 3/12600 620.0 0.751 0.696 0.802 0.000 0.011 0.000 3/12600 630.0 0.739 0.684 0.790 0.000 0.011 0.000 3/12600 640.0 0.727 0.674 0.777 0.000 0.010 0.000 3/12600 650.0 0.716 0.663 0.765 0.000 0.010 0.000 3/12600 660.0 0.705 0.653 0.754 0.000 0.010 0.000 3/12600 670.0 0.695 0.643 0.742 0.000 0.010 0.000 3/12600 680.0 0.685 0.634 0.731 0.000 0.010 0.000 3/12600 690.0 0.675 0.625 0.721 0.000 0.010 0.000 3/12600 700.0 0.665 0.616 0.710 0.000 0.009 0.000 3/12600 710.0 0.656 0.607 0.700 0.000 0.009 0.000 3/12600 720.0 0.646 0.599 0.691 0.000 0.009 0.000 3/12600 730.0 0.638 0.590 0.681 0.000 0.009 0.000 3/12600 740.0 0.629 0.582 0.672 0.000 0.009 0.000 3/12600 750.0 0.620 0.575 0.663 0.000 0.009 0.000 3/12600 760.0 0.612 0.567 0.654 0.000 0.009 0.000 3/12600 770.0 0.604 0.560 0.646 0.000 0.009 0.000 3/12600 780.0 0.597 0.552 0.638 0.000 0.008 0.000 3/12600 790.0 0.589 0.545 0.630 0.000 0.008 0.000 3/12600 800.0 0.582 0.539 0.622 0.000 0.008 0.000 3/12600 810.0 0.574 0.532 0.614 0.000 0.008 0.000 3/12600 820.0 0.567 0.525 0.606 0.000 0.008 0.000 3/12600 830.0 0.561 0.519 0.599 0.000 0.008 0.000 3/12600 840.0 0.554 0.513 0.592 0.000 0.008 0.000 3/12600 850.0 0.547 0.507 0.585 0.000 0.008 0.000 3/12600 860.0 0.541 0.501 0.578 0.000 0.008 0.000 3/12600 870.0 0.535 0.495 0.572 0.000 0.007 0.000 3/12600 880.0 0.529 0.490 0.565 0.000 0.007 0.000 3/12600 890.0 0.523 0.484 0.559 0.000 0.007 0.000 3/12600 900.0 0.517 0.479 0.553 0.000 0.007 0.000 3/12600 910.0 0.511 0.473 0.547 0.000 0.007 0.000 3/12600 920.0 0.506 0.468 0.541 0.000 0.007 0.000 3/12600 930.0 0.500 0.463 0.535 0.000 0.007 0.000 3/12600 940.0 0.495 0.458 0.529 0.000 0.007 0.000 3/12600 950.0 0.490 0.454 0.524 0.000 0.007 0.000 3/12600 960.0 0.485 0.449 0.518 0.000 0.007 0.000 3/12600 970.0 0.480 0.444 0.513 0.000 0.007 0.000 3/12600 980.0 0.475 0.440 0.508 0.000 0.007 0.000 3/12600 990.0 0.470 0.435 0.502 0.000 0.007 0.000 3/12600 1000.0 0.465 0.431 0.497 0.000 0.006 0.000 3/12600 Thermal conductivity related properties were written into "kappa-m657.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:48:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|