----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:19:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.116782929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.577327240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.300475040000000 Atomic positions (fractional): *1 B 0.94023470833516 0.25000000000000 0.69388967988041 10.811 2 B 0.44023470833516 0.25000000000000 0.80611032011959 10.811 3 B 0.55976529166484 0.75000000000000 0.19388967988041 10.811 4 B 0.05976529166484 0.75000000000000 0.30611032011959 10.811 *5 F 0.57683440305391 0.54365092759570 0.30581352996437 18.998 6 F 0.07683440305391 0.95634907240430 0.19418647003563 18.998 7 F 0.92316559694609 0.45634907240430 0.80581352996436 18.998 8 F 0.42316559694609 0.04365092759570 0.69418647003564 18.998 *9 F 0.08078733132011 0.25000000000000 0.61586112023365 18.998 10 F 0.91921266867990 0.75000000000000 0.38413887976635 18.998 11 F 0.41921266867989 0.75000000000000 0.11586112023365 18.998 12 F 0.58078733132010 0.25000000000000 0.88413887976635 18.998 *13 F 0.83053436997003 0.25000000000000 0.55804659170516 18.998 14 F 0.16946563002997 0.75000000000000 0.44195340829484 18.998 15 F 0.66946563002997 0.75000000000000 0.05804659170516 18.998 16 F 0.33053436997003 0.25000000000000 0.94195340829484 18.998 17 F 0.92316559694609 0.04365092759570 0.80581352996436 18.998 18 F 0.07683440305391 0.54365092759570 0.19418647003563 18.998 19 F 0.57683440305391 0.95634907240430 0.30581352996437 18.998 20 F 0.42316559694609 0.45634907240430 0.69418647003564 18.998 *21 Rb 0.81341632595404 0.25000000000000 0.15959929315017 85.468 22 Rb 0.18658367404596 0.75000000000000 0.84040070684983 85.468 23 Rb 0.68658367404596 0.75000000000000 0.65959929315017 85.468 24 Rb 0.31341632595404 0.25000000000000 0.34040070684983 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.116782929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.577327240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.300475040000000 Atomic positions (fractional): *1 B 0.94023470833516 0.25000000000000 0.69388967988041 10.811 > 1 2 B 0.44023470833516 0.25000000000000 0.80611032011959 10.811 > 2 3 B 0.55976529166484 0.75000000000000 0.19388967988041 10.811 > 3 4 B 0.05976529166484 0.75000000000000 0.30611032011959 10.811 > 4 *5 F 0.57683440305391 0.54365092759570 0.30581352996437 18.998 > 5 6 F 0.07683440305391 0.95634907240430 0.19418647003563 18.998 > 6 7 F 0.92316559694609 0.45634907240430 0.80581352996436 18.998 > 7 8 F 0.42316559694609 0.04365092759570 0.69418647003564 18.998 > 8 *9 F 0.08078733132011 0.25000000000000 0.61586112023365 18.998 > 9 10 F 0.91921266867990 0.75000000000000 0.38413887976635 18.998 > 10 11 F 0.41921266867989 0.75000000000000 0.11586112023365 18.998 > 11 12 F 0.58078733132010 0.25000000000000 0.88413887976635 18.998 > 12 *13 F 0.83053436997003 0.25000000000000 0.55804659170516 18.998 > 13 14 F 0.16946563002997 0.75000000000000 0.44195340829484 18.998 > 14 15 F 0.66946563002997 0.75000000000000 0.05804659170516 18.998 > 15 16 F 0.33053436997003 0.25000000000000 0.94195340829484 18.998 > 16 17 F 0.92316559694609 0.04365092759570 0.80581352996436 18.998 > 17 18 F 0.07683440305391 0.54365092759570 0.19418647003563 18.998 > 18 19 F 0.57683440305391 0.95634907240430 0.30581352996437 18.998 > 19 20 F 0.42316559694609 0.45634907240430 0.69418647003564 18.998 > 20 *21 Rb 0.81341632595404 0.25000000000000 0.15959929315017 85.468 > 21 22 Rb 0.18658367404596 0.75000000000000 0.84040070684983 85.468 > 22 23 Rb 0.68658367404596 0.75000000000000 0.65959929315017 85.468 > 23 24 Rb 0.31341632595404 0.25000000000000 0.34040070684983 85.468 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.116782929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.154654480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.600950080000000 Atomic positions (fractional): *1 B 0.94023470833516 0.12500000000000 0.34694483994020 10.811 > 1 2 B 0.94023470833516 0.62500000000000 0.34694483994020 10.811 > 1 3 B 0.94023470833516 0.12500000000000 0.84694483994020 10.811 > 1 4 B 0.94023470833516 0.62500000000000 0.84694483994020 10.811 > 1 5 B 0.44023470833516 0.12500000000000 0.40305516005980 10.811 > 2 6 B 0.44023470833516 0.62500000000000 0.40305516005980 10.811 > 2 7 B 0.44023470833516 0.12500000000000 0.90305516005980 10.811 > 2 8 B 0.44023470833516 0.62500000000000 0.90305516005980 10.811 > 2 9 B 0.55976529166484 0.37500000000000 0.09694483994020 10.811 > 3 10 B 0.55976529166484 0.87500000000000 0.09694483994020 10.811 > 3 11 B 0.55976529166484 0.37500000000000 0.59694483994020 10.811 > 3 12 B 0.55976529166484 0.87500000000000 0.59694483994020 10.811 > 3 13 B 0.05976529166484 0.37500000000000 0.15305516005980 10.811 > 4 14 B 0.05976529166484 0.87500000000000 0.15305516005980 10.811 > 4 15 B 0.05976529166484 0.37500000000000 0.65305516005980 10.811 > 4 16 B 0.05976529166484 0.87500000000000 0.65305516005980 10.811 > 4 *17 F 0.57683440305391 0.27182546379785 0.15290676498218 18.998 > 5 18 F 0.57683440305391 0.77182546379785 0.15290676498218 18.998 > 5 19 F 0.57683440305391 0.27182546379785 0.65290676498218 18.998 > 5 20 F 0.57683440305391 0.77182546379785 0.65290676498218 18.998 > 5 21 F 0.07683440305391 0.47817453620215 0.09709323501782 18.998 > 6 22 F 0.07683440305391 0.97817453620215 0.09709323501782 18.998 > 6 23 F 0.07683440305391 0.47817453620215 0.59709323501782 18.998 > 6 24 F 0.07683440305391 0.97817453620215 0.59709323501782 18.998 > 6 25 F 0.92316559694609 0.22817453620215 0.40290676498218 18.998 > 7 26 F 0.92316559694609 0.72817453620215 0.40290676498218 18.998 > 7 27 F 0.92316559694609 0.22817453620215 0.90290676498218 18.998 > 7 28 F 0.92316559694609 0.72817453620215 0.90290676498218 18.998 > 7 29 F 0.42316559694609 0.02182546379785 0.34709323501782 18.998 > 8 30 F 0.42316559694609 0.52182546379785 0.34709323501782 18.998 > 8 31 F 0.42316559694609 0.02182546379785 0.84709323501782 18.998 > 8 32 F 0.42316559694609 0.52182546379785 0.84709323501782 18.998 > 8 *33 F 0.08078733132011 0.12500000000000 0.30793056011682 18.998 > 9 34 F 0.08078733132011 0.62500000000000 0.30793056011682 18.998 > 9 35 F 0.08078733132011 0.12500000000000 0.80793056011682 18.998 > 9 36 F 0.08078733132011 0.62500000000000 0.80793056011682 18.998 > 9 37 F 0.91921266867990 0.37500000000000 0.19206943988318 18.998 > 10 38 F 0.91921266867990 0.87500000000000 0.19206943988318 18.998 > 10 39 F 0.91921266867990 0.37500000000000 0.69206943988318 18.998 > 10 40 F 0.91921266867990 0.87500000000000 0.69206943988318 18.998 > 10 41 F 0.41921266867989 0.37500000000000 0.05793056011682 18.998 > 11 42 F 0.41921266867989 0.87500000000000 0.05793056011682 18.998 > 11 43 F 0.41921266867989 0.37500000000000 0.55793056011682 18.998 > 11 44 F 0.41921266867989 0.87500000000000 0.55793056011682 18.998 > 11 45 F 0.58078733132010 0.12500000000000 0.44206943988318 18.998 > 12 46 F 0.58078733132010 0.62500000000000 0.44206943988318 18.998 > 12 47 F 0.58078733132010 0.12500000000000 0.94206943988318 18.998 > 12 48 F 0.58078733132010 0.62500000000000 0.94206943988318 18.998 > 12 *49 F 0.83053436997003 0.12500000000000 0.27902329585258 18.998 > 13 50 F 0.83053436997003 0.62500000000000 0.27902329585258 18.998 > 13 51 F 0.83053436997003 0.12500000000000 0.77902329585258 18.998 > 13 52 F 0.83053436997003 0.62500000000000 0.77902329585258 18.998 > 13 53 F 0.16946563002997 0.37500000000000 0.22097670414742 18.998 > 14 54 F 0.16946563002997 0.87500000000000 0.22097670414742 18.998 > 14 55 F 0.16946563002997 0.37500000000000 0.72097670414742 18.998 > 14 56 F 0.16946563002997 0.87500000000000 0.72097670414742 18.998 > 14 57 F 0.66946563002997 0.37500000000000 0.02902329585258 18.998 > 15 58 F 0.66946563002997 0.87500000000000 0.02902329585258 18.998 > 15 59 F 0.66946563002997 0.37500000000000 0.52902329585258 18.998 > 15 60 F 0.66946563002997 0.87500000000000 0.52902329585258 18.998 > 15 61 F 0.33053436997003 0.12500000000000 0.47097670414742 18.998 > 16 62 F 0.33053436997003 0.62500000000000 0.47097670414742 18.998 > 16 63 F 0.33053436997003 0.12500000000000 0.97097670414742 18.998 > 16 64 F 0.33053436997003 0.62500000000000 0.97097670414742 18.998 > 16 65 F 0.92316559694609 0.02182546379785 0.40290676498218 18.998 > 17 66 F 0.92316559694609 0.52182546379785 0.40290676498218 18.998 > 17 67 F 0.92316559694609 0.02182546379785 0.90290676498218 18.998 > 17 68 F 0.92316559694609 0.52182546379785 0.90290676498218 18.998 > 17 69 F 0.07683440305391 0.27182546379785 0.09709323501782 18.998 > 18 70 F 0.07683440305391 0.77182546379785 0.09709323501782 18.998 > 18 71 F 0.07683440305391 0.27182546379785 0.59709323501782 18.998 > 18 72 F 0.07683440305391 0.77182546379785 0.59709323501782 18.998 > 18 73 F 0.57683440305391 0.47817453620215 0.15290676498218 18.998 > 19 74 F 0.57683440305391 0.97817453620215 0.15290676498218 18.998 > 19 75 F 0.57683440305391 0.47817453620215 0.65290676498218 18.998 > 19 76 F 0.57683440305391 0.97817453620215 0.65290676498218 18.998 > 19 77 F 0.42316559694609 0.22817453620215 0.34709323501782 18.998 > 20 78 F 0.42316559694609 0.72817453620215 0.34709323501782 18.998 > 20 79 F 0.42316559694609 0.22817453620215 0.84709323501782 18.998 > 20 80 F 0.42316559694609 0.72817453620215 0.84709323501782 18.998 > 20 *81 Rb 0.81341632595404 0.12500000000000 0.07979964657508 85.468 > 21 82 Rb 0.81341632595404 0.62500000000000 0.07979964657508 85.468 > 21 83 Rb 0.81341632595404 0.12500000000000 0.57979964657508 85.468 > 21 84 Rb 0.81341632595404 0.62500000000000 0.57979964657508 85.468 > 21 85 Rb 0.18658367404596 0.37500000000000 0.42020035342492 85.468 > 22 86 Rb 0.18658367404596 0.87500000000000 0.42020035342492 85.468 > 22 87 Rb 0.18658367404596 0.37500000000000 0.92020035342492 85.468 > 22 88 Rb 0.18658367404596 0.87500000000000 0.92020035342492 85.468 > 22 89 Rb 0.68658367404596 0.37500000000000 0.32979964657508 85.468 > 23 90 Rb 0.68658367404596 0.87500000000000 0.32979964657508 85.468 > 23 91 Rb 0.68658367404596 0.37500000000000 0.82979964657508 85.468 > 23 92 Rb 0.68658367404596 0.87500000000000 0.82979964657508 85.468 > 23 93 Rb 0.31341632595404 0.12500000000000 0.17020035342492 85.468 > 24 94 Rb 0.31341632595404 0.62500000000000 0.17020035342492 85.468 > 24 95 Rb 0.31341632595404 0.12500000000000 0.67020035342492 85.468 > 24 96 Rb 0.31341632595404 0.62500000000000 0.67020035342492 85.468 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8811259 0.0000000 0.0000000 0.0000000 1.8725573 0.0000000 0.0000000 0.0000000 1.8729125 -------------------------- Born effective charges -------------------------- 1 B 2.2236746 0.0000000 -0.0469738 0.0000000 2.2279077 0.0000000 -0.0019291 0.0000000 2.1842429 2 B 2.2236746 0.0000000 0.0469738 0.0000000 2.2279077 0.0000000 0.0019291 0.0000000 2.1842429 3 B 2.2236746 0.0000000 0.0469738 0.0000000 2.2279077 0.0000000 0.0019291 0.0000000 2.1842429 4 B 2.2236746 0.0000000 -0.0469738 0.0000000 2.2279077 0.0000000 -0.0019291 0.0000000 2.1842429 5 F -0.6848861 0.0507056 -0.0492902 0.0428995 -1.0881828 0.2888529 -0.0344284 0.2859611 -0.8514448 6 F -0.6848861 -0.0507056 0.0492902 -0.0428995 -1.0881828 0.2888529 0.0344284 0.2859611 -0.8514448 7 F -0.6848861 0.0507056 0.0492902 0.0428995 -1.0881828 -0.2888529 0.0344284 -0.2859611 -0.8514448 8 F -0.6848861 -0.0507056 -0.0492902 -0.0428995 -1.0881828 -0.2888529 -0.0344284 -0.2859611 -0.8514448 9 F -1.2041993 0.0000000 0.2957624 0.0000000 -0.6079723 0.0000000 0.2906577 0.0000000 -0.7200686 10 F -1.2041993 0.0000000 0.2957624 0.0000000 -0.6079723 0.0000000 0.2906577 0.0000000 -0.7200686 11 F -1.2041993 0.0000000 -0.2957624 0.0000000 -0.6079723 0.0000000 -0.2906577 0.0000000 -0.7200686 12 F -1.2041993 0.0000000 -0.2957624 0.0000000 -0.6079723 0.0000000 -0.2906577 0.0000000 -0.7200686 13 F -0.9082223 0.0000000 -0.3305488 0.0000000 -0.6478049 0.0000000 -0.3454158 0.0000000 -0.9998646 14 F -0.9082223 0.0000000 -0.3305488 0.0000000 -0.6478049 0.0000000 -0.3454158 0.0000000 -0.9998646 15 F -0.9082223 0.0000000 0.3305488 0.0000000 -0.6478049 0.0000000 0.3454158 0.0000000 -0.9998646 16 F -0.9082223 0.0000000 0.3305488 0.0000000 -0.6478049 0.0000000 0.3454158 0.0000000 -0.9998646 17 F -0.6848861 -0.0507056 0.0492902 -0.0428995 -1.0881828 0.2888529 0.0344284 0.2859611 -0.8514448 18 F -0.6848861 0.0507056 0.0492902 0.0428995 -1.0881828 -0.2888529 0.0344284 -0.2859611 -0.8514448 19 F -0.6848861 -0.0507056 -0.0492902 -0.0428995 -1.0881828 -0.2888529 -0.0344284 -0.2859611 -0.8514448 20 F -0.6848861 0.0507056 -0.0492902 0.0428995 -1.0881828 0.2888529 -0.0344284 0.2859611 -0.8514448 21 Rb 1.2585191 0.0000000 0.0355380 0.0000000 1.2042350 0.0000000 0.0269286 0.0000000 1.2385800 22 Rb 1.2585191 0.0000000 0.0355380 0.0000000 1.2042350 0.0000000 0.0269286 0.0000000 1.2385800 23 Rb 1.2585191 0.0000000 -0.0355380 0.0000000 1.2042350 0.0000000 -0.0269286 0.0000000 1.2385800 24 Rb 1.2585191 0.0000000 -0.0355380 0.0000000 1.2042350 0.0000000 -0.0269286 0.0000000 1.2385800 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1418 Number of blocks in projector: 1418 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: 352 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 206 Use standard eigh solver. Tree of FC basis block matrices: - (1418, 1389), data: False |-- (206, 201), data: True |-- (206, 201), data: True |-- (206, 201), data: True |-- (224, 222), data: True |-- (224, 222), data: True |-- (352, 342), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.010 Solver_block: 100 / 400 - Time: 1.800 Solver_block: 200 / 400 - Time: 1.693 Solver_block: 300 / 400 - Time: 1.702 Solver_block: 400 / 400 - Time: 1.803 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.143 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1418 Number of blocks in projector: 1418 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: 352 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 206 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 206 Use standard eigh solver. Tree of FC basis block matrices: - (1418, 1389), data: False |-- (206, 201), data: True |-- (206, 201), data: True |-- (206, 201), data: True |-- (224, 222), data: True |-- (224, 222), data: True |-- (352, 342), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:20:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:20:05]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.116782929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.577327240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.300475040000000 Atomic positions (fractional): 1 B 0.94023470833516 0.25000000000000 0.69388967988041 10.811 2 B 0.44023470833516 0.25000000000000 0.80611032011959 10.811 3 B 0.55976529166484 0.75000000000000 0.19388967988041 10.811 4 B 0.05976529166484 0.75000000000000 0.30611032011959 10.811 5 F 0.57683440305391 0.54365092759570 0.30581352996437 18.998 6 F 0.07683440305391 0.95634907240430 0.19418647003563 18.998 7 F 0.92316559694609 0.45634907240430 0.80581352996436 18.998 8 F 0.42316559694609 0.04365092759570 0.69418647003564 18.998 9 F 0.08078733132011 0.25000000000000 0.61586112023365 18.998 10 F 0.91921266867990 0.75000000000000 0.38413887976635 18.998 11 F 0.41921266867989 0.75000000000000 0.11586112023365 18.998 12 F 0.58078733132010 0.25000000000000 0.88413887976635 18.998 13 F 0.83053436997003 0.25000000000000 0.55804659170516 18.998 14 F 0.16946563002997 0.75000000000000 0.44195340829484 18.998 15 F 0.66946563002997 0.75000000000000 0.05804659170516 18.998 16 F 0.33053436997003 0.25000000000000 0.94195340829484 18.998 17 F 0.92316559694609 0.04365092759570 0.80581352996436 18.998 18 F 0.07683440305391 0.54365092759570 0.19418647003563 18.998 19 F 0.57683440305391 0.95634907240430 0.30581352996437 18.998 20 F 0.42316559694609 0.45634907240430 0.69418647003564 18.998 21 Rb 0.81341632595404 0.25000000000000 0.15959929315017 85.468 22 Rb 0.18658367404596 0.75000000000000 0.84040070684983 85.468 23 Rb 0.68658367404596 0.75000000000000 0.65959929315017 85.468 24 Rb 0.31341632595404 0.25000000000000 0.34040070684983 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.116782929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.154654480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.600950080000000 Atomic positions (fractional): 1 B 0.94023470833516 0.12500000000000 0.34694483994020 10.811 > 1 2 B 0.94023470833516 0.62500000000000 0.34694483994020 10.811 > 1 3 B 0.94023470833516 0.12500000000000 0.84694483994020 10.811 > 1 4 B 0.94023470833516 0.62500000000000 0.84694483994020 10.811 > 1 5 B 0.44023470833516 0.12500000000000 0.40305516005980 10.811 > 5 6 B 0.44023470833516 0.62500000000000 0.40305516005980 10.811 > 5 7 B 0.44023470833516 0.12500000000000 0.90305516005980 10.811 > 5 8 B 0.44023470833516 0.62500000000000 0.90305516005980 10.811 > 5 9 B 0.55976529166484 0.37500000000000 0.09694483994020 10.811 > 9 10 B 0.55976529166484 0.87500000000000 0.09694483994020 10.811 > 9 11 B 0.55976529166484 0.37500000000000 0.59694483994020 10.811 > 9 12 B 0.55976529166484 0.87500000000000 0.59694483994020 10.811 > 9 13 B 0.05976529166484 0.37500000000000 0.15305516005980 10.811 > 13 14 B 0.05976529166484 0.87500000000000 0.15305516005980 10.811 > 13 15 B 0.05976529166484 0.37500000000000 0.65305516005980 10.811 > 13 16 B 0.05976529166484 0.87500000000000 0.65305516005980 10.811 > 13 17 F 0.57683440305391 0.27182546379785 0.15290676498218 18.998 > 17 18 F 0.57683440305391 0.77182546379785 0.15290676498218 18.998 > 17 19 F 0.57683440305391 0.27182546379785 0.65290676498218 18.998 > 17 20 F 0.57683440305391 0.77182546379785 0.65290676498218 18.998 > 17 21 F 0.07683440305391 0.47817453620215 0.09709323501782 18.998 > 21 22 F 0.07683440305391 0.97817453620215 0.09709323501782 18.998 > 21 23 F 0.07683440305391 0.47817453620215 0.59709323501782 18.998 > 21 24 F 0.07683440305391 0.97817453620215 0.59709323501782 18.998 > 21 25 F 0.92316559694609 0.22817453620215 0.40290676498218 18.998 > 25 26 F 0.92316559694609 0.72817453620215 0.40290676498218 18.998 > 25 27 F 0.92316559694609 0.22817453620215 0.90290676498218 18.998 > 25 28 F 0.92316559694609 0.72817453620215 0.90290676498218 18.998 > 25 29 F 0.42316559694609 0.02182546379785 0.34709323501782 18.998 > 29 30 F 0.42316559694609 0.52182546379785 0.34709323501782 18.998 > 29 31 F 0.42316559694609 0.02182546379785 0.84709323501782 18.998 > 29 32 F 0.42316559694609 0.52182546379785 0.84709323501782 18.998 > 29 33 F 0.08078733132011 0.12500000000000 0.30793056011682 18.998 > 33 34 F 0.08078733132011 0.62500000000000 0.30793056011682 18.998 > 33 35 F 0.08078733132011 0.12500000000000 0.80793056011682 18.998 > 33 36 F 0.08078733132011 0.62500000000000 0.80793056011682 18.998 > 33 37 F 0.91921266867990 0.37500000000000 0.19206943988318 18.998 > 37 38 F 0.91921266867990 0.87500000000000 0.19206943988318 18.998 > 37 39 F 0.91921266867990 0.37500000000000 0.69206943988318 18.998 > 37 40 F 0.91921266867990 0.87500000000000 0.69206943988318 18.998 > 37 41 F 0.41921266867989 0.37500000000000 0.05793056011682 18.998 > 41 42 F 0.41921266867989 0.87500000000000 0.05793056011682 18.998 > 41 43 F 0.41921266867989 0.37500000000000 0.55793056011682 18.998 > 41 44 F 0.41921266867989 0.87500000000000 0.55793056011682 18.998 > 41 45 F 0.58078733132010 0.12500000000000 0.44206943988318 18.998 > 45 46 F 0.58078733132010 0.62500000000000 0.44206943988318 18.998 > 45 47 F 0.58078733132010 0.12500000000000 0.94206943988318 18.998 > 45 48 F 0.58078733132010 0.62500000000000 0.94206943988318 18.998 > 45 49 F 0.83053436997003 0.12500000000000 0.27902329585258 18.998 > 49 50 F 0.83053436997003 0.62500000000000 0.27902329585258 18.998 > 49 51 F 0.83053436997003 0.12500000000000 0.77902329585258 18.998 > 49 52 F 0.83053436997003 0.62500000000000 0.77902329585258 18.998 > 49 53 F 0.16946563002997 0.37500000000000 0.22097670414742 18.998 > 53 54 F 0.16946563002997 0.87500000000000 0.22097670414742 18.998 > 53 55 F 0.16946563002997 0.37500000000000 0.72097670414742 18.998 > 53 56 F 0.16946563002997 0.87500000000000 0.72097670414742 18.998 > 53 57 F 0.66946563002997 0.37500000000000 0.02902329585258 18.998 > 57 58 F 0.66946563002997 0.87500000000000 0.02902329585258 18.998 > 57 59 F 0.66946563002997 0.37500000000000 0.52902329585258 18.998 > 57 60 F 0.66946563002997 0.87500000000000 0.52902329585258 18.998 > 57 61 F 0.33053436997003 0.12500000000000 0.47097670414742 18.998 > 61 62 F 0.33053436997003 0.62500000000000 0.47097670414742 18.998 > 61 63 F 0.33053436997003 0.12500000000000 0.97097670414742 18.998 > 61 64 F 0.33053436997003 0.62500000000000 0.97097670414742 18.998 > 61 65 F 0.92316559694609 0.02182546379785 0.40290676498218 18.998 > 65 66 F 0.92316559694609 0.52182546379785 0.40290676498218 18.998 > 65 67 F 0.92316559694609 0.02182546379785 0.90290676498218 18.998 > 65 68 F 0.92316559694609 0.52182546379785 0.90290676498218 18.998 > 65 69 F 0.07683440305391 0.27182546379785 0.09709323501782 18.998 > 69 70 F 0.07683440305391 0.77182546379785 0.09709323501782 18.998 > 69 71 F 0.07683440305391 0.27182546379785 0.59709323501782 18.998 > 69 72 F 0.07683440305391 0.77182546379785 0.59709323501782 18.998 > 69 73 F 0.57683440305391 0.47817453620215 0.15290676498218 18.998 > 73 74 F 0.57683440305391 0.97817453620215 0.15290676498218 18.998 > 73 75 F 0.57683440305391 0.47817453620215 0.65290676498218 18.998 > 73 76 F 0.57683440305391 0.97817453620215 0.65290676498218 18.998 > 73 77 F 0.42316559694609 0.22817453620215 0.34709323501782 18.998 > 77 78 F 0.42316559694609 0.72817453620215 0.34709323501782 18.998 > 77 79 F 0.42316559694609 0.22817453620215 0.84709323501782 18.998 > 77 80 F 0.42316559694609 0.72817453620215 0.84709323501782 18.998 > 77 81 Rb 0.81341632595404 0.12500000000000 0.07979964657508 85.468 > 81 82 Rb 0.81341632595404 0.62500000000000 0.07979964657508 85.468 > 81 83 Rb 0.81341632595404 0.12500000000000 0.57979964657508 85.468 > 81 84 Rb 0.81341632595404 0.62500000000000 0.57979964657508 85.468 > 81 85 Rb 0.18658367404596 0.37500000000000 0.42020035342492 85.468 > 85 86 Rb 0.18658367404596 0.87500000000000 0.42020035342492 85.468 > 85 87 Rb 0.18658367404596 0.37500000000000 0.92020035342492 85.468 > 85 88 Rb 0.18658367404596 0.87500000000000 0.92020035342492 85.468 > 85 89 Rb 0.68658367404596 0.37500000000000 0.32979964657508 85.468 > 89 90 Rb 0.68658367404596 0.87500000000000 0.32979964657508 85.468 > 89 91 Rb 0.68658367404596 0.37500000000000 0.82979964657508 85.468 > 89 92 Rb 0.68658367404596 0.87500000000000 0.82979964657508 85.468 > 89 93 Rb 0.31341632595404 0.12500000000000 0.17020035342492 85.468 > 93 94 Rb 0.31341632595404 0.62500000000000 0.17020035342492 85.468 > 93 95 Rb 0.31341632595404 0.12500000000000 0.67020035342492 85.468 > 93 96 Rb 0.31341632595404 0.62500000000000 0.67020035342492 85.468 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 1.8811259 0.0000000 0.0000000 0.0000000 1.8725573 0.0000000 0.0000000 0.0000000 1.8729125 -------------------------- Born effective charges -------------------------- 1 B 2.2236746 0.0000000 -0.0469738 0.0000000 2.2279077 0.0000000 -0.0019291 0.0000000 2.1842429 2 B 2.2236746 0.0000000 0.0469738 0.0000000 2.2279077 0.0000000 0.0019291 0.0000000 2.1842429 3 B 2.2236746 0.0000000 0.0469738 0.0000000 2.2279077 0.0000000 0.0019291 0.0000000 2.1842429 4 B 2.2236746 0.0000000 -0.0469738 0.0000000 2.2279077 0.0000000 -0.0019291 0.0000000 2.1842429 5 F -0.6848861 0.0507056 -0.0492902 0.0428995 -1.0881828 0.2888529 -0.0344284 0.2859611 -0.8514448 6 F -0.6848861 -0.0507056 0.0492902 -0.0428995 -1.0881828 0.2888529 0.0344284 0.2859611 -0.8514448 7 F -0.6848861 0.0507056 0.0492902 0.0428995 -1.0881828 -0.2888529 0.0344284 -0.2859611 -0.8514448 8 F -0.6848861 -0.0507056 -0.0492902 -0.0428995 -1.0881828 -0.2888529 -0.0344284 -0.2859611 -0.8514448 9 F -1.2041993 0.0000000 0.2957624 0.0000000 -0.6079723 0.0000000 0.2906577 0.0000000 -0.7200686 10 F -1.2041993 0.0000000 0.2957624 0.0000000 -0.6079723 0.0000000 0.2906577 0.0000000 -0.7200686 11 F -1.2041993 0.0000000 -0.2957624 0.0000000 -0.6079723 0.0000000 -0.2906577 0.0000000 -0.7200686 12 F -1.2041993 0.0000000 -0.2957624 0.0000000 -0.6079723 0.0000000 -0.2906577 0.0000000 -0.7200686 13 F -0.9082223 0.0000000 -0.3305488 0.0000000 -0.6478049 0.0000000 -0.3454158 0.0000000 -0.9998646 14 F -0.9082223 0.0000000 -0.3305488 0.0000000 -0.6478049 0.0000000 -0.3454158 0.0000000 -0.9998646 15 F -0.9082223 0.0000000 0.3305488 0.0000000 -0.6478049 0.0000000 0.3454158 0.0000000 -0.9998646 16 F -0.9082223 0.0000000 0.3305488 0.0000000 -0.6478049 0.0000000 0.3454158 0.0000000 -0.9998646 17 F -0.6848861 -0.0507056 0.0492902 -0.0428995 -1.0881828 0.2888529 0.0344284 0.2859611 -0.8514448 18 F -0.6848861 0.0507056 0.0492902 0.0428995 -1.0881828 -0.2888529 0.0344284 -0.2859611 -0.8514448 19 F -0.6848861 -0.0507056 -0.0492902 -0.0428995 -1.0881828 -0.2888529 -0.0344284 -0.2859611 -0.8514448 20 F -0.6848861 0.0507056 -0.0492902 0.0428995 -1.0881828 0.2888529 -0.0344284 0.2859611 -0.8514448 21 Rb 1.2585191 0.0000000 0.0355380 0.0000000 1.2042350 0.0000000 0.0269286 0.0000000 1.2385800 22 Rb 1.2585191 0.0000000 0.0355380 0.0000000 1.2042350 0.0000000 0.0269286 0.0000000 1.2385800 23 Rb 1.2585191 0.0000000 -0.0355380 0.0000000 1.2042350 0.0000000 -0.0269286 0.0000000 1.2385800 24 Rb 1.2585191 0.0000000 -0.0355380 0.0000000 1.2042350 0.0000000 -0.0269286 0.0000000 1.2385800 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000004 (yzy) -0.00000004 (yzy) -0.00000004 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (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 19:20:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:20:21]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.116782929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.577327240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.300475040000000 Atomic positions (fractional): 1 B 0.94023470833516 0.25000000000000 0.69388967988041 10.811 2 B 0.44023470833516 0.25000000000000 0.80611032011959 10.811 3 B 0.55976529166484 0.75000000000000 0.19388967988041 10.811 4 B 0.05976529166484 0.75000000000000 0.30611032011959 10.811 5 F 0.57683440305391 0.54365092759570 0.30581352996437 18.998 6 F 0.07683440305391 0.95634907240430 0.19418647003563 18.998 7 F 0.92316559694609 0.45634907240430 0.80581352996436 18.998 8 F 0.42316559694609 0.04365092759570 0.69418647003564 18.998 9 F 0.08078733132011 0.25000000000000 0.61586112023365 18.998 10 F 0.91921266867990 0.75000000000000 0.38413887976635 18.998 11 F 0.41921266867989 0.75000000000000 0.11586112023365 18.998 12 F 0.58078733132010 0.25000000000000 0.88413887976635 18.998 13 F 0.83053436997003 0.25000000000000 0.55804659170516 18.998 14 F 0.16946563002997 0.75000000000000 0.44195340829484 18.998 15 F 0.66946563002997 0.75000000000000 0.05804659170516 18.998 16 F 0.33053436997003 0.25000000000000 0.94195340829484 18.998 17 F 0.92316559694609 0.04365092759570 0.80581352996436 18.998 18 F 0.07683440305391 0.54365092759570 0.19418647003563 18.998 19 F 0.57683440305391 0.95634907240430 0.30581352996437 18.998 20 F 0.42316559694609 0.45634907240430 0.69418647003564 18.998 21 Rb 0.81341632595404 0.25000000000000 0.15959929315017 85.468 22 Rb 0.18658367404596 0.75000000000000 0.84040070684983 85.468 23 Rb 0.68658367404596 0.75000000000000 0.65959929315017 85.468 24 Rb 0.31341632595404 0.25000000000000 0.34040070684983 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.116782929999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.154654480000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.600950080000000 Atomic positions (fractional): 1 B 0.94023470833516 0.12500000000000 0.34694483994020 10.811 > 1 2 B 0.94023470833516 0.62500000000000 0.34694483994020 10.811 > 1 3 B 0.94023470833516 0.12500000000000 0.84694483994020 10.811 > 1 4 B 0.94023470833516 0.62500000000000 0.84694483994020 10.811 > 1 5 B 0.44023470833516 0.12500000000000 0.40305516005980 10.811 > 5 6 B 0.44023470833516 0.62500000000000 0.40305516005980 10.811 > 5 7 B 0.44023470833516 0.12500000000000 0.90305516005980 10.811 > 5 8 B 0.44023470833516 0.62500000000000 0.90305516005980 10.811 > 5 9 B 0.55976529166484 0.37500000000000 0.09694483994020 10.811 > 9 10 B 0.55976529166484 0.87500000000000 0.09694483994020 10.811 > 9 11 B 0.55976529166484 0.37500000000000 0.59694483994020 10.811 > 9 12 B 0.55976529166484 0.87500000000000 0.59694483994020 10.811 > 9 13 B 0.05976529166484 0.37500000000000 0.15305516005980 10.811 > 13 14 B 0.05976529166484 0.87500000000000 0.15305516005980 10.811 > 13 15 B 0.05976529166484 0.37500000000000 0.65305516005980 10.811 > 13 16 B 0.05976529166484 0.87500000000000 0.65305516005980 10.811 > 13 17 F 0.57683440305391 0.27182546379785 0.15290676498218 18.998 > 17 18 F 0.57683440305391 0.77182546379785 0.15290676498218 18.998 > 17 19 F 0.57683440305391 0.27182546379785 0.65290676498218 18.998 > 17 20 F 0.57683440305391 0.77182546379785 0.65290676498218 18.998 > 17 21 F 0.07683440305391 0.47817453620215 0.09709323501782 18.998 > 21 22 F 0.07683440305391 0.97817453620215 0.09709323501782 18.998 > 21 23 F 0.07683440305391 0.47817453620215 0.59709323501782 18.998 > 21 24 F 0.07683440305391 0.97817453620215 0.59709323501782 18.998 > 21 25 F 0.92316559694609 0.22817453620215 0.40290676498218 18.998 > 25 26 F 0.92316559694609 0.72817453620215 0.40290676498218 18.998 > 25 27 F 0.92316559694609 0.22817453620215 0.90290676498218 18.998 > 25 28 F 0.92316559694609 0.72817453620215 0.90290676498218 18.998 > 25 29 F 0.42316559694609 0.02182546379785 0.34709323501782 18.998 > 29 30 F 0.42316559694609 0.52182546379785 0.34709323501782 18.998 > 29 31 F 0.42316559694609 0.02182546379785 0.84709323501782 18.998 > 29 32 F 0.42316559694609 0.52182546379785 0.84709323501782 18.998 > 29 33 F 0.08078733132011 0.12500000000000 0.30793056011682 18.998 > 33 34 F 0.08078733132011 0.62500000000000 0.30793056011682 18.998 > 33 35 F 0.08078733132011 0.12500000000000 0.80793056011682 18.998 > 33 36 F 0.08078733132011 0.62500000000000 0.80793056011682 18.998 > 33 37 F 0.91921266867990 0.37500000000000 0.19206943988318 18.998 > 37 38 F 0.91921266867990 0.87500000000000 0.19206943988318 18.998 > 37 39 F 0.91921266867990 0.37500000000000 0.69206943988318 18.998 > 37 40 F 0.91921266867990 0.87500000000000 0.69206943988318 18.998 > 37 41 F 0.41921266867989 0.37500000000000 0.05793056011682 18.998 > 41 42 F 0.41921266867989 0.87500000000000 0.05793056011682 18.998 > 41 43 F 0.41921266867989 0.37500000000000 0.55793056011682 18.998 > 41 44 F 0.41921266867989 0.87500000000000 0.55793056011682 18.998 > 41 45 F 0.58078733132010 0.12500000000000 0.44206943988318 18.998 > 45 46 F 0.58078733132010 0.62500000000000 0.44206943988318 18.998 > 45 47 F 0.58078733132010 0.12500000000000 0.94206943988318 18.998 > 45 48 F 0.58078733132010 0.62500000000000 0.94206943988318 18.998 > 45 49 F 0.83053436997003 0.12500000000000 0.27902329585258 18.998 > 49 50 F 0.83053436997003 0.62500000000000 0.27902329585258 18.998 > 49 51 F 0.83053436997003 0.12500000000000 0.77902329585258 18.998 > 49 52 F 0.83053436997003 0.62500000000000 0.77902329585258 18.998 > 49 53 F 0.16946563002997 0.37500000000000 0.22097670414742 18.998 > 53 54 F 0.16946563002997 0.87500000000000 0.22097670414742 18.998 > 53 55 F 0.16946563002997 0.37500000000000 0.72097670414742 18.998 > 53 56 F 0.16946563002997 0.87500000000000 0.72097670414742 18.998 > 53 57 F 0.66946563002997 0.37500000000000 0.02902329585258 18.998 > 57 58 F 0.66946563002997 0.87500000000000 0.02902329585258 18.998 > 57 59 F 0.66946563002997 0.37500000000000 0.52902329585258 18.998 > 57 60 F 0.66946563002997 0.87500000000000 0.52902329585258 18.998 > 57 61 F 0.33053436997003 0.12500000000000 0.47097670414742 18.998 > 61 62 F 0.33053436997003 0.62500000000000 0.47097670414742 18.998 > 61 63 F 0.33053436997003 0.12500000000000 0.97097670414742 18.998 > 61 64 F 0.33053436997003 0.62500000000000 0.97097670414742 18.998 > 61 65 F 0.92316559694609 0.02182546379785 0.40290676498218 18.998 > 65 66 F 0.92316559694609 0.52182546379785 0.40290676498218 18.998 > 65 67 F 0.92316559694609 0.02182546379785 0.90290676498218 18.998 > 65 68 F 0.92316559694609 0.52182546379785 0.90290676498218 18.998 > 65 69 F 0.07683440305391 0.27182546379785 0.09709323501782 18.998 > 69 70 F 0.07683440305391 0.77182546379785 0.09709323501782 18.998 > 69 71 F 0.07683440305391 0.27182546379785 0.59709323501782 18.998 > 69 72 F 0.07683440305391 0.77182546379785 0.59709323501782 18.998 > 69 73 F 0.57683440305391 0.47817453620215 0.15290676498218 18.998 > 73 74 F 0.57683440305391 0.97817453620215 0.15290676498218 18.998 > 73 75 F 0.57683440305391 0.47817453620215 0.65290676498218 18.998 > 73 76 F 0.57683440305391 0.97817453620215 0.65290676498218 18.998 > 73 77 F 0.42316559694609 0.22817453620215 0.34709323501782 18.998 > 77 78 F 0.42316559694609 0.72817453620215 0.34709323501782 18.998 > 77 79 F 0.42316559694609 0.22817453620215 0.84709323501782 18.998 > 77 80 F 0.42316559694609 0.72817453620215 0.84709323501782 18.998 > 77 81 Rb 0.81341632595404 0.12500000000000 0.07979964657508 85.468 > 81 82 Rb 0.81341632595404 0.62500000000000 0.07979964657508 85.468 > 81 83 Rb 0.81341632595404 0.12500000000000 0.57979964657508 85.468 > 81 84 Rb 0.81341632595404 0.62500000000000 0.57979964657508 85.468 > 81 85 Rb 0.18658367404596 0.37500000000000 0.42020035342492 85.468 > 85 86 Rb 0.18658367404596 0.87500000000000 0.42020035342492 85.468 > 85 87 Rb 0.18658367404596 0.37500000000000 0.92020035342492 85.468 > 85 88 Rb 0.18658367404596 0.87500000000000 0.92020035342492 85.468 > 85 89 Rb 0.68658367404596 0.37500000000000 0.32979964657508 85.468 > 89 90 Rb 0.68658367404596 0.87500000000000 0.32979964657508 85.468 > 89 91 Rb 0.68658367404596 0.37500000000000 0.82979964657508 85.468 > 89 92 Rb 0.68658367404596 0.87500000000000 0.82979964657508 85.468 > 89 93 Rb 0.31341632595404 0.12500000000000 0.17020035342492 85.468 > 93 94 Rb 0.31341632595404 0.62500000000000 0.17020035342492 85.468 > 93 95 Rb 0.31341632595404 0.12500000000000 0.67020035342492 85.468 > 93 96 Rb 0.31341632595404 0.62500000000000 0.67020035342492 85.468 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 1.8811259 0.0000000 0.0000000 0.0000000 1.8725573 0.0000000 0.0000000 0.0000000 1.8729125 -------------------------- Born effective charges -------------------------- 1 B 2.2236746 0.0000000 -0.0469738 0.0000000 2.2279077 0.0000000 -0.0019291 0.0000000 2.1842429 2 B 2.2236746 0.0000000 0.0469738 0.0000000 2.2279077 0.0000000 0.0019291 0.0000000 2.1842429 3 B 2.2236746 0.0000000 0.0469738 0.0000000 2.2279077 0.0000000 0.0019291 0.0000000 2.1842429 4 B 2.2236746 0.0000000 -0.0469738 0.0000000 2.2279077 0.0000000 -0.0019291 0.0000000 2.1842429 5 F -0.6848861 0.0507056 -0.0492902 0.0428995 -1.0881828 0.2888529 -0.0344284 0.2859611 -0.8514448 6 F -0.6848861 -0.0507056 0.0492902 -0.0428995 -1.0881828 0.2888529 0.0344284 0.2859611 -0.8514448 7 F -0.6848861 0.0507056 0.0492902 0.0428995 -1.0881828 -0.2888529 0.0344284 -0.2859611 -0.8514448 8 F -0.6848861 -0.0507056 -0.0492902 -0.0428995 -1.0881828 -0.2888529 -0.0344284 -0.2859611 -0.8514448 9 F -1.2041993 0.0000000 0.2957624 0.0000000 -0.6079723 0.0000000 0.2906577 0.0000000 -0.7200686 10 F -1.2041993 0.0000000 0.2957624 0.0000000 -0.6079723 0.0000000 0.2906577 0.0000000 -0.7200686 11 F -1.2041993 0.0000000 -0.2957624 0.0000000 -0.6079723 0.0000000 -0.2906577 0.0000000 -0.7200686 12 F -1.2041993 0.0000000 -0.2957624 0.0000000 -0.6079723 0.0000000 -0.2906577 0.0000000 -0.7200686 13 F -0.9082223 0.0000000 -0.3305488 0.0000000 -0.6478049 0.0000000 -0.3454158 0.0000000 -0.9998646 14 F -0.9082223 0.0000000 -0.3305488 0.0000000 -0.6478049 0.0000000 -0.3454158 0.0000000 -0.9998646 15 F -0.9082223 0.0000000 0.3305488 0.0000000 -0.6478049 0.0000000 0.3454158 0.0000000 -0.9998646 16 F -0.9082223 0.0000000 0.3305488 0.0000000 -0.6478049 0.0000000 0.3454158 0.0000000 -0.9998646 17 F -0.6848861 -0.0507056 0.0492902 -0.0428995 -1.0881828 0.2888529 0.0344284 0.2859611 -0.8514448 18 F -0.6848861 0.0507056 0.0492902 0.0428995 -1.0881828 -0.2888529 0.0344284 -0.2859611 -0.8514448 19 F -0.6848861 -0.0507056 -0.0492902 -0.0428995 -1.0881828 -0.2888529 -0.0344284 -0.2859611 -0.8514448 20 F -0.6848861 0.0507056 -0.0492902 0.0428995 -1.0881828 0.2888529 -0.0344284 0.2859611 -0.8514448 21 Rb 1.2585191 0.0000000 0.0355380 0.0000000 1.2042350 0.0000000 0.0269286 0.0000000 1.2385800 22 Rb 1.2585191 0.0000000 0.0355380 0.0000000 1.2042350 0.0000000 0.0269286 0.0000000 1.2385800 23 Rb 1.2585191 0.0000000 -0.0355380 0.0000000 1.2042350 0.0000000 -0.0269286 0.0000000 1.2385800 24 Rb 1.2585191 0.0000000 -0.0355380 0.0000000 1.2042350 0.0000000 -0.0269286 0.0000000 1.2385800 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000004 (yzy) -0.00000004 (yzy) -0.00000004 (yyz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 9 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: 0.58, Number of G-points: 301, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.899 ( 0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.469 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.630 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.716 ( 0.000 0.000 0.000) 0.000 2.725 ( 0.000 0.000 0.000) 0.000 2.827 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 2.888 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.024 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.192 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.604 ( 0.000 0.000 0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 10.037 ( 0.000 0.000 0.000) 0.000 10.055 ( 0.000 0.000 0.000) 0.000 10.070 ( 0.000 0.000 0.000) 0.000 10.153 ( 0.000 0.000 0.000) 0.000 10.172 ( 0.000 0.000 0.000) 0.000 10.258 ( 0.000 0.000 0.000) 0.000 10.281 ( 0.000 0.000 0.000) 0.000 10.318 ( 0.000 0.000 0.000) 0.000 14.763 ( 0.000 0.000 0.000) 0.000 14.779 ( 0.000 0.000 0.000) 0.000 14.780 ( 0.000 0.000 0.000) 0.000 14.876 ( 0.000 0.000 0.000) 0.000 14.927 ( 0.000 0.000 0.000) 0.000 14.927 ( 0.000 0.000 0.000) 0.000 14.962 ( 0.000 0.000 0.000) 0.000 14.962 ( 0.000 0.000 0.000) 0.000 15.109 ( 0.000 0.000 0.000) 0.000 15.116 ( 0.000 0.000 0.000) 0.000 15.147 ( 0.000 0.000 0.000) 0.000 15.203 ( 0.000 0.000 0.000) 0.000 22.351 ( 0.000 0.000 0.000) 0.000 22.365 ( 0.000 0.000 0.000) 0.000 22.384 ( 0.000 0.000 0.000) 0.000 22.391 ( 0.000 0.000 0.000) 0.000 30.113 ( 0.000 0.000 0.000) 0.000 30.114 ( 0.000 0.000 0.000) 0.000 30.630 ( 0.000 0.000 0.000) 0.000 30.641 ( 0.000 0.000 0.000) 0.000 30.939 ( 0.000 0.000 0.000) 0.000 31.076 ( 0.000 0.000 0.000) 0.000 31.239 ( 0.000 0.000 0.000) 0.000 31.813 ( 0.000 0.000 0.000) 0.000 32.224 ( 0.000 0.000 0.000) 0.000 32.234 ( 0.000 0.000 0.000) 0.000 32.646 ( 0.000 0.000 0.000) 0.000 34.280 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 14.978 0.000 0.000) 14.978 0.365 ( 16.508 0.000 0.000) 16.508 0.719 ( 31.494 0.000 0.000) 31.494 0.930 ( 1.414 0.000 0.000) 1.414 1.022 ( 10.537 0.000 0.000) 10.537 1.032 ( -1.642 0.000 0.000) 1.642 1.265 ( -3.992 0.000 0.000) 3.992 1.359 ( -11.686 0.000 0.000) 11.686 1.531 ( 4.296 0.000 0.000) 4.296 1.664 ( 0.782 0.000 0.000) 0.782 1.740 ( -5.341 0.000 0.000) 5.341 1.801 ( 4.324 0.000 0.000) 4.324 1.844 ( -3.792 0.000 0.000) 3.792 1.931 ( -0.360 0.000 0.000) 0.360 2.003 ( -0.180 0.000 0.000) 0.180 2.083 ( 6.521 0.000 0.000) 6.521 2.171 ( -0.725 0.000 0.000) 0.725 2.229 ( -2.372 0.000 0.000) 2.372 2.534 ( -9.219 0.000 0.000) 9.219 2.636 ( -1.302 0.000 0.000) 1.302 2.696 ( -1.675 0.000 0.000) 1.675 2.738 ( 0.990 0.000 0.000) 0.990 2.776 ( -17.086 0.000 0.000) 17.086 2.836 ( 1.361 0.000 0.000) 1.361 2.894 ( 2.732 0.000 0.000) 2.732 2.932 ( -4.039 0.000 0.000) 4.039 2.963 ( 3.706 0.000 0.000) 3.706 3.044 ( -0.098 0.000 0.000) 0.098 3.054 ( -3.105 0.000 0.000) 3.105 3.101 ( 2.459 0.000 0.000) 2.459 3.164 ( -1.476 0.000 0.000) 1.476 3.198 ( 0.301 0.000 0.000) 0.301 3.414 ( 4.313 0.000 0.000) 4.313 3.669 ( -1.701 0.000 0.000) 1.701 3.835 ( 14.640 0.000 0.000) 14.640 4.539 ( -4.750 0.000 0.000) 4.750 10.034 ( -0.105 0.000 0.000) 0.105 10.051 ( -0.281 0.000 0.000) 0.281 10.092 ( 1.784 0.000 0.000) 1.784 10.154 ( 0.133 0.000 0.000) 0.133 10.170 ( -0.182 0.000 0.000) 0.182 10.259 ( -1.921 0.000 0.000) 1.921 10.264 ( 0.580 0.000 0.000) 0.580 10.313 ( -0.450 0.000 0.000) 0.450 14.765 ( 0.129 0.000 0.000) 0.129 14.777 ( -0.125 0.000 0.000) 0.125 14.786 ( 0.625 0.000 0.000) 0.625 14.864 ( -1.051 0.000 0.000) 1.051 14.928 ( 0.091 0.000 0.000) 0.091 14.930 ( 0.138 0.000 0.000) 0.138 14.962 ( -0.020 0.000 0.000) 0.020 14.962 ( -0.028 0.000 0.000) 0.028 15.129 ( 1.089 0.000 0.000) 1.089 15.152 ( 0.387 0.000 0.000) 0.387 15.196 ( -0.494 0.000 0.000) 0.494 15.200 ( -0.343 0.000 0.000) 0.343 22.352 ( 0.075 0.000 0.000) 0.075 22.364 ( -0.158 0.000 0.000) 0.158 22.385 ( 0.098 0.000 0.000) 0.098 22.391 ( -0.014 0.000 0.000) 0.014 30.113 ( 0.015 0.000 0.000) 0.015 30.114 ( -0.003 0.000 0.000) 0.003 30.630 ( 0.043 0.000 0.000) 0.043 30.639 ( -0.143 0.000 0.000) 0.143 30.944 ( 0.495 0.000 0.000) 0.495 31.064 ( -3.438 0.000 0.000) 3.438 31.363 ( 9.018 0.000 0.000) 9.018 31.903 ( 7.757 0.000 0.000) 7.757 32.129 ( -8.290 0.000 0.000) 8.290 32.572 ( -6.509 0.000 0.000) 6.509 34.311 ( 2.561 0.000 0.000) 2.561 34.488 ( -1.355 0.000 0.000) 1.355 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 12.179 0.000 0.000) 12.179 0.721 ( 15.817 0.000 0.000) 15.817 0.863 ( -7.443 0.000 0.000) 7.443 1.049 ( -13.262 0.000 0.000) 13.262 1.067 ( 4.237 0.000 0.000) 4.237 1.168 ( -4.660 0.000 0.000) 4.660 1.258 ( 14.034 0.000 0.000) 14.034 1.442 ( 26.363 0.000 0.000) 26.363 1.542 ( -11.597 0.000 0.000) 11.597 1.622 ( 3.510 0.000 0.000) 3.510 1.670 ( -0.711 0.000 0.000) 0.711 1.802 ( -1.571 0.000 0.000) 1.571 1.834 ( -0.417 0.000 0.000) 0.417 1.923 ( -8.940 0.000 0.000) 8.940 1.979 ( 4.972 0.000 0.000) 4.972 2.158 ( -0.105 0.000 0.000) 0.105 2.177 ( -1.881 0.000 0.000) 1.881 2.197 ( -17.412 0.000 0.000) 17.412 2.260 ( 9.103 0.000 0.000) 9.103 2.472 ( -10.465 0.000 0.000) 10.465 2.623 ( 0.339 0.000 0.000) 0.339 2.652 ( -2.043 0.000 0.000) 2.043 2.774 ( 2.433 0.000 0.000) 2.433 2.843 ( -3.784 0.000 0.000) 3.784 2.892 ( 3.496 0.000 0.000) 3.496 2.963 ( 3.110 0.000 0.000) 3.110 2.976 ( -3.865 0.000 0.000) 3.865 3.020 ( -1.970 0.000 0.000) 1.970 3.049 ( 3.768 0.000 0.000) 3.768 3.120 ( -2.633 0.000 0.000) 2.633 3.157 ( 2.315 0.000 0.000) 2.315 3.193 ( -0.883 0.000 0.000) 0.883 3.521 ( 4.810 0.000 0.000) 4.810 3.613 ( -3.410 0.000 0.000) 3.410 4.143 ( 12.830 0.000 0.000) 12.830 4.386 ( -9.142 0.000 0.000) 9.142 10.036 ( 0.259 0.000 0.000) 0.259 10.044 ( -0.402 0.000 0.000) 0.402 10.142 ( 2.691 0.000 0.000) 2.691 10.158 ( 0.250 0.000 0.000) 0.250 10.164 ( -0.279 0.000 0.000) 0.279 10.205 ( -2.869 0.000 0.000) 2.869 10.281 ( 0.863 0.000 0.000) 0.863 10.299 ( -0.784 0.000 0.000) 0.784 14.769 ( 0.208 0.000 0.000) 0.208 14.773 ( -0.205 0.000 0.000) 0.205 14.806 ( 1.170 0.000 0.000) 1.170 14.836 ( -1.406 0.000 0.000) 1.406 14.930 ( 0.106 0.000 0.000) 0.106 14.931 ( 0.013 0.000 0.000) 0.013 14.961 ( -0.010 0.000 0.000) 0.010 14.961 ( -0.020 0.000 0.000) 0.020 15.157 ( 1.282 0.000 0.000) 1.282 15.163 ( 0.588 0.000 0.000) 0.588 15.182 ( -0.641 0.000 0.000) 0.641 15.187 ( -0.838 0.000 0.000) 0.838 22.355 ( 0.175 0.000 0.000) 0.175 22.359 ( -0.225 0.000 0.000) 0.225 22.387 ( 0.128 0.000 0.000) 0.128 22.390 ( -0.078 0.000 0.000) 0.078 30.113 ( 0.021 0.000 0.000) 0.021 30.114 ( -0.014 0.000 0.000) 0.014 30.632 ( 0.123 0.000 0.000) 0.123 30.636 ( -0.185 0.000 0.000) 0.185 30.962 ( 1.226 0.000 0.000) 1.226 31.000 ( -2.294 0.000 0.000) 2.294 31.604 ( 12.567 0.000 0.000) 12.567 31.889 ( -12.748 0.000 0.000) 12.748 32.123 ( 11.543 0.000 0.000) 11.543 32.377 ( -10.844 0.000 0.000) 10.844 34.378 ( 3.286 0.000 0.000) 3.286 34.445 ( -2.589 0.000 0.000) 2.589 ======================= Grid point 5 (4/60) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 0.000 11.081 0.000) 11.081 0.323 ( 0.000 16.416 0.000) 16.416 0.561 ( 0.000 26.743 0.000) 26.743 0.909 ( 0.000 1.380 0.000) 1.380 0.966 ( 0.000 5.626 0.000) 5.626 1.112 ( 0.000 5.043 0.000) 5.043 1.442 ( 0.000 -4.515 0.000) 4.515 1.559 ( 0.000 2.000 0.000) 2.000 1.563 ( 0.000 -7.264 0.000) 7.264 1.579 ( 0.000 8.531 0.000) 8.531 1.791 ( 0.000 -0.765 0.000) 0.765 1.932 ( 0.000 -3.863 0.000) 3.863 1.937 ( 0.000 5.404 0.000) 5.404 1.942 ( 0.000 0.942 0.000) 0.942 1.948 ( 0.000 0.763 0.000) 0.763 1.957 ( 0.000 0.862 0.000) 0.862 2.259 ( 0.000 6.178 0.000) 6.178 2.267 ( 0.000 0.589 0.000) 0.589 2.455 ( 0.000 -9.029 0.000) 9.029 2.680 ( 0.000 -4.716 0.000) 4.716 2.708 ( 0.000 -0.621 0.000) 0.621 2.763 ( 0.000 -0.018 0.000) 0.018 2.803 ( 0.000 -2.282 0.000) 2.282 2.885 ( 0.000 -0.023 0.000) 0.023 2.901 ( 0.000 5.621 0.000) 5.621 3.023 ( 0.000 -1.220 0.000) 1.220 3.039 ( 0.000 -2.890 0.000) 2.890 3.053 ( 0.000 3.247 0.000) 3.247 3.062 ( 0.000 2.936 0.000) 2.936 3.127 ( 0.000 3.077 0.000) 3.077 3.200 ( 0.000 1.532 0.000) 1.532 3.375 ( 0.000 0.274 0.000) 0.274 3.591 ( 0.000 -1.146 0.000) 1.146 3.597 ( 0.000 -2.972 0.000) 2.972 3.678 ( 0.000 -1.055 0.000) 1.055 4.014 ( 0.000 -4.019 0.000) 4.019 10.032 ( 0.000 -0.524 0.000) 0.524 10.054 ( 0.000 -0.018 0.000) 0.018 10.060 ( 0.000 -0.825 0.000) 0.825 10.153 ( 0.000 0.051 0.000) 0.051 10.203 ( 0.000 2.825 0.000) 2.825 10.253 ( 0.000 -0.430 0.000) 0.430 10.265 ( 0.000 -1.537 0.000) 1.537 10.334 ( 0.000 1.457 0.000) 1.457 14.763 ( 0.000 -0.100 0.000) 0.100 14.782 ( 0.000 0.225 0.000) 0.225 14.839 ( 0.000 -0.051 0.000) 0.051 14.873 ( 0.000 -0.334 0.000) 0.334 14.926 ( 0.000 0.001 0.000) 0.001 14.934 ( 0.000 0.594 0.000) 0.594 14.959 ( 0.000 -0.301 0.000) 0.301 14.963 ( 0.000 0.084 0.000) 0.084 15.110 ( 0.000 0.158 0.000) 0.158 15.116 ( 0.000 0.009 0.000) 0.009 15.142 ( 0.000 -0.497 0.000) 0.497 15.193 ( 0.000 -0.949 0.000) 0.949 22.350 ( 0.000 -0.013 0.000) 0.013 22.364 ( 0.000 -0.091 0.000) 0.091 22.381 ( 0.000 -0.246 0.000) 0.246 22.388 ( 0.000 -0.250 0.000) 0.250 30.190 ( 0.000 7.300 0.000) 7.300 30.652 ( 0.000 1.931 0.000) 1.931 30.670 ( 0.000 2.728 0.000) 2.728 30.954 ( 0.000 1.596 0.000) 1.596 31.146 ( 0.000 7.119 0.000) 7.119 31.234 ( 0.000 -0.680 0.000) 0.680 31.786 ( 0.000 -2.417 0.000) 2.417 32.198 ( 0.000 -3.161 0.000) 3.161 32.210 ( 0.000 -2.366 0.000) 2.366 32.585 ( 0.000 -1.224 0.000) 1.224 32.621 ( 0.000 -1.737 0.000) 1.737 34.178 ( 0.000 -9.945 0.000) 9.945 ======================= Grid point 6 (5/60) ======================= q-point: ( 0.20 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 13.645 4.777 0.000) 14.457 0.437 ( 10.144 9.251 0.000) 13.729 0.897 ( 22.505 15.265 0.000) 27.194 0.989 ( -0.562 4.609 0.000) 4.644 1.010 ( 8.980 -0.474 0.000) 8.993 1.077 ( -0.207 4.557 0.000) 4.562 1.364 ( -9.153 1.111 0.000) 9.220 1.471 ( -6.043 8.561 0.000) 10.479 1.586 ( 3.236 4.614 0.000) 5.636 1.613 ( 3.456 -3.802 0.000) 5.138 1.724 ( -5.873 -2.157 0.000) 6.256 1.825 ( -3.955 4.191 0.000) 5.763 1.859 ( -3.480 0.999 0.000) 3.621 1.936 ( 0.162 0.973 0.000) 0.986 1.975 ( 0.196 -2.570 0.000) 2.577 2.071 ( 7.546 0.745 0.000) 7.583 2.213 ( -5.058 -1.363 0.000) 5.238 2.255 ( -0.482 5.817 0.000) 5.837 2.406 ( -4.330 -8.090 0.000) 9.176 2.603 ( -6.382 -6.622 0.000) 9.197 2.692 ( -1.462 -0.119 0.000) 1.467 2.770 ( -3.854 7.321 0.000) 8.273 2.798 ( 1.084 -2.355 0.000) 2.593 2.875 ( 0.188 2.571 0.000) 2.577 2.944 ( 1.551 0.014 0.000) 1.551 2.952 ( -4.177 6.450 0.000) 7.684 2.980 ( -0.134 1.714 0.000) 1.719 3.071 ( -0.046 -0.118 0.000) 0.127 3.087 ( -0.593 0.796 0.000) 0.992 3.090 ( 0.553 1.673 0.000) 1.762 3.172 ( -1.365 0.751 0.000) 1.558 3.335 ( -7.758 10.310 0.000) 12.903 3.420 ( 4.183 0.653 0.000) 4.234 3.661 ( -1.685 -0.914 0.000) 1.917 3.780 ( 12.314 -5.061 0.000) 13.313 4.263 ( 4.593 -19.581 0.000) 20.112 10.029 ( -0.040 -0.425 0.000) 0.427 10.051 ( -0.324 -0.064 0.000) 0.330 10.079 ( 1.577 -1.026 0.000) 1.881 10.165 ( 0.487 0.553 0.000) 0.737 10.201 ( -0.183 2.767 0.000) 2.773 10.239 ( -1.447 -1.447 0.000) 2.046 10.269 ( 0.597 -0.006 0.000) 0.597 10.328 ( -0.541 1.352 0.000) 1.456 14.760 ( -0.169 -0.449 0.000) 0.479 14.783 ( -2.030 0.428 0.000) 2.074 14.790 ( 0.631 0.251 0.000) 0.679 14.861 ( -1.008 -0.307 0.000) 1.053 14.926 ( 0.010 -0.072 0.000) 0.073 14.930 ( -0.091 0.193 0.000) 0.213 14.959 ( 0.052 -0.227 0.000) 0.233 14.963 ( -0.018 0.115 0.000) 0.117 15.121 ( 1.138 -0.649 0.000) 1.310 15.146 ( 0.372 -0.503 0.000) 0.626 15.162 ( 1.241 -1.530 0.000) 1.970 15.190 ( -0.322 -0.912 0.000) 0.967 22.351 ( 0.077 -0.039 0.000) 0.086 22.363 ( -0.156 -0.087 0.000) 0.178 22.382 ( 0.094 -0.251 0.000) 0.268 22.388 ( -0.018 -0.255 0.000) 0.255 30.202 ( 1.200 8.410 0.000) 8.495 30.657 ( -0.074 2.678 0.000) 2.679 30.673 ( 0.249 3.230 0.000) 3.239 30.738 ( -30.866 38.512 0.000) 49.355 30.958 ( 0.447 1.497 0.000) 1.562 31.104 ( -4.987 3.698 0.000) 6.208 31.380 ( 7.826 2.218 0.000) 8.134 31.894 ( 7.382 -0.646 0.000) 7.410 32.106 ( -7.976 -2.728 0.000) 8.430 32.549 ( -6.356 -1.635 0.000) 6.563 33.896 ( 28.939 -39.970 0.000) 49.347 34.197 ( 1.478 -11.036 0.000) 11.134 ======================= Grid point 7 (6/60) ======================= q-point: ( 0.40 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 10.485 3.415 0.000) 11.027 0.732 ( 14.746 1.418 0.000) 14.814 0.878 ( -7.512 1.331 0.000) 7.629 1.038 ( -10.982 -0.486 0.000) 10.993 1.161 ( 5.364 8.250 0.000) 9.840 1.230 ( 1.960 3.807 0.000) 4.282 1.379 ( 0.949 9.741 0.000) 9.787 1.462 ( 23.226 3.335 0.000) 23.465 1.543 ( -9.391 -0.534 0.000) 9.406 1.671 ( 3.988 2.874 0.000) 4.916 1.675 ( 0.402 1.046 0.000) 1.121 1.782 ( -0.493 -2.617 0.000) 2.663 1.796 ( -1.954 -1.622 0.000) 2.539 1.922 ( -9.120 0.368 0.000) 9.128 1.955 ( 1.517 -0.342 0.000) 1.555 2.028 ( -8.720 -5.675 0.000) 10.404 2.240 ( 3.837 -1.773 0.000) 4.227 2.255 ( 4.422 5.672 0.000) 7.193 2.292 ( -4.423 -1.587 0.000) 4.699 2.421 ( -8.171 -1.220 0.000) 8.261 2.668 ( -0.306 2.331 0.000) 2.351 2.689 ( -2.278 5.985 0.000) 6.404 2.823 ( 0.440 -0.825 0.000) 0.936 2.836 ( -1.615 4.921 0.000) 5.179 2.941 ( 1.352 3.520 0.000) 3.770 2.992 ( 4.028 2.242 0.000) 4.610 3.002 ( -3.465 2.776 0.000) 4.440 3.044 ( 2.691 -0.184 0.000) 2.698 3.072 ( -1.558 3.066 0.000) 3.439 3.111 ( -1.487 -0.592 0.000) 1.600 3.167 ( 2.317 1.141 0.000) 2.583 3.232 ( -3.217 4.611 0.000) 5.622 3.521 ( 4.461 -0.060 0.000) 4.461 3.606 ( -3.243 -0.710 0.000) 3.320 4.039 ( 10.628 -9.746 0.000) 14.420 4.227 ( -6.017 -14.418 0.000) 15.623 10.032 ( 0.323 -0.291 0.000) 0.435 10.042 ( -0.462 -0.167 0.000) 0.492 10.123 ( 2.242 -1.387 0.000) 2.636 10.164 ( -0.959 -0.379 0.000) 1.032 10.196 ( -0.159 2.529 0.000) 2.534 10.203 ( -1.209 0.637 0.000) 1.366 10.288 ( 1.044 0.601 0.000) 1.205 10.311 ( -0.948 1.051 0.000) 1.416 14.758 ( -0.025 -0.989 0.000) 0.989 14.761 ( -0.379 -1.047 0.000) 1.114 14.808 ( 1.037 0.081 0.000) 1.040 14.834 ( -1.285 -0.171 0.000) 1.296 14.927 ( 0.052 -0.175 0.000) 0.182 14.928 ( -0.067 -0.119 0.000) 0.137 14.961 ( 0.077 -0.069 0.000) 0.104 14.962 ( -0.057 0.062 0.000) 0.085 15.151 ( 1.389 -0.675 0.000) 1.544 15.157 ( 0.567 -0.572 0.000) 0.805 15.168 ( -0.322 -0.936 0.000) 0.989 15.177 ( -0.898 -0.827 0.000) 1.221 22.354 ( 0.170 -0.058 0.000) 0.180 22.358 ( -0.220 -0.076 0.000) 0.232 22.385 ( 0.125 -0.259 0.000) 0.288 22.387 ( -0.080 -0.262 0.000) 0.274 30.247 ( 3.142 12.253 0.000) 12.650 30.362 ( -8.379 21.061 0.000) 22.667 30.671 ( 0.480 3.790 0.000) 3.820 30.677 ( -0.001 3.987 0.000) 3.987 30.978 ( 1.450 1.637 0.000) 2.186 31.024 ( -2.817 2.507 0.000) 3.770 31.605 ( 11.907 0.037 0.000) 11.907 31.876 ( -12.180 -1.555 0.000) 12.279 32.108 ( 11.322 -1.218 0.000) 11.387 32.357 ( -10.676 -1.457 0.000) 10.775 34.193 ( 4.683 -22.485 0.000) 22.967 34.225 ( 0.612 -14.570 0.000) 14.583 ======================= Grid point 10 (7/60) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 11.613 0.000) 11.613 0.655 ( 0.000 16.767 0.000) 16.767 0.894 ( 0.000 3.513 0.000) 3.513 1.094 ( 0.000 6.411 0.000) 6.411 1.109 ( 0.000 21.421 0.000) 21.421 1.232 ( 0.000 6.245 0.000) 6.245 1.334 ( 0.000 -5.758 0.000) 5.758 1.408 ( 0.000 -7.717 0.000) 7.717 1.613 ( 0.000 3.373 0.000) 3.373 1.711 ( 0.000 2.711 0.000) 2.711 1.741 ( 0.000 -3.837 0.000) 3.837 1.831 ( 0.000 -5.836 0.000) 5.836 1.933 ( 0.000 -1.802 0.000) 1.802 1.971 ( 0.000 1.835 0.000) 1.835 2.082 ( 0.000 12.322 0.000) 12.322 2.104 ( 0.000 9.968 0.000) 9.968 2.255 ( 0.000 -4.011 0.000) 4.011 2.309 ( 0.000 -3.570 0.000) 3.570 2.359 ( 0.000 2.530 0.000) 2.530 2.537 ( 0.000 -9.193 0.000) 9.193 2.701 ( 0.000 0.116 0.000) 0.116 2.704 ( 0.000 -4.126 0.000) 4.126 2.749 ( 0.000 -2.703 0.000) 2.703 2.902 ( 0.000 2.176 0.000) 2.176 2.960 ( 0.000 -4.851 0.000) 4.851 2.999 ( 0.000 -0.839 0.000) 0.839 3.000 ( 0.000 3.216 0.000) 3.216 3.134 ( 0.000 4.093 0.000) 4.093 3.158 ( 0.000 -0.080 0.000) 0.080 3.173 ( 0.000 8.229 0.000) 8.229 3.280 ( 0.000 6.012 0.000) 6.012 3.397 ( 0.000 1.938 0.000) 1.938 3.511 ( 0.000 -5.549 0.000) 5.549 3.566 ( 0.000 -1.267 0.000) 1.267 3.640 ( 0.000 -2.897 0.000) 2.897 3.896 ( 0.000 -7.710 0.000) 7.710 10.020 ( 0.000 -0.611 0.000) 0.611 10.042 ( 0.000 -0.905 0.000) 0.905 10.055 ( 0.000 0.114 0.000) 0.114 10.154 ( 0.000 -0.067 0.000) 0.067 10.226 ( 0.000 -2.207 0.000) 2.207 10.241 ( 0.000 -0.755 0.000) 0.755 10.272 ( 0.000 3.872 0.000) 3.872 10.370 ( 0.000 1.979 0.000) 1.979 14.759 ( 0.000 -0.201 0.000) 0.201 14.787 ( 0.000 0.254 0.000) 0.254 14.839 ( 0.000 0.058 0.000) 0.058 14.865 ( 0.000 -0.436 0.000) 0.436 14.930 ( 0.000 0.415 0.000) 0.415 14.948 ( 0.000 0.765 0.000) 0.765 14.951 ( 0.000 -0.394 0.000) 0.394 14.966 ( 0.000 0.151 0.000) 0.151 15.114 ( 0.000 0.204 0.000) 0.204 15.116 ( 0.000 0.032 0.000) 0.032 15.130 ( 0.000 -0.706 0.000) 0.706 15.169 ( 0.000 -1.401 0.000) 1.401 22.350 ( 0.000 0.037 0.000) 0.037 22.362 ( 0.000 -0.120 0.000) 0.120 22.375 ( 0.000 -0.367 0.000) 0.367 22.381 ( 0.000 -0.415 0.000) 0.415 30.376 ( 0.000 10.596 0.000) 10.596 30.696 ( 0.000 2.358 0.000) 2.358 30.738 ( 0.000 3.716 0.000) 3.716 31.007 ( 0.000 3.943 0.000) 3.943 31.199 ( 0.000 -3.193 0.000) 3.193 31.357 ( 0.000 13.572 0.000) 13.572 31.740 ( 0.000 -1.501 0.000) 1.501 32.072 ( 0.000 -9.725 0.000) 9.725 32.143 ( 0.000 -4.279 0.000) 4.279 32.540 ( 0.000 -3.532 0.000) 3.532 32.621 ( 0.000 2.483 0.000) 2.483 33.908 ( 0.000 -16.349 0.000) 16.349 ======================= Grid point 11 (8/60) ======================= q-point: ( 0.20 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 8.743 8.359 0.000) 12.096 0.675 ( 3.419 13.667 0.000) 14.088 1.006 ( 6.343 0.293 0.000) 6.349 1.065 ( -6.984 2.649 0.000) 7.470 1.193 ( 5.198 5.907 0.000) 7.868 1.232 ( 10.642 16.033 0.000) 19.243 1.357 ( -1.183 -1.921 0.000) 2.256 1.511 ( -3.150 1.222 0.000) 3.378 1.554 ( 7.952 -1.644 0.000) 8.120 1.642 ( -6.765 -5.872 0.000) 8.958 1.744 ( 0.935 5.721 0.000) 5.797 1.853 ( -0.167 -2.772 0.000) 2.777 1.912 ( -3.376 3.128 0.000) 4.603 1.941 ( -1.913 0.730 0.000) 2.047 2.010 ( -3.821 6.949 0.000) 7.930 2.137 ( 2.557 6.332 0.000) 6.829 2.172 ( -6.656 -3.748 0.000) 7.639 2.261 ( -4.067 -4.900 0.000) 6.368 2.337 ( -1.416 1.862 0.000) 2.339 2.489 ( -2.977 -4.985 0.000) 5.806 2.715 ( 1.136 2.118 0.000) 2.403 2.761 ( 2.003 -0.625 0.000) 2.098 2.814 ( 6.744 -2.808 0.000) 7.305 2.930 ( -3.260 1.283 0.000) 3.504 2.945 ( 2.465 0.668 0.000) 2.554 3.005 ( 0.960 0.526 0.000) 1.094 3.026 ( 3.355 -1.647 0.000) 3.738 3.099 ( -5.036 7.869 0.000) 9.343 3.136 ( 0.028 3.495 0.000) 3.495 3.141 ( -1.730 1.155 0.000) 2.081 3.227 ( -3.248 6.176 0.000) 6.978 3.443 ( 3.529 1.631 0.000) 3.888 3.470 ( -3.552 2.519 0.000) 4.355 3.626 ( -1.559 -2.698 0.000) 3.116 3.665 ( 6.704 -5.597 0.000) 8.733 3.906 ( 0.342 -15.875 0.000) 15.879 10.020 ( 0.117 -0.471 0.000) 0.486 10.050 ( -0.423 0.030 0.000) 0.424 10.057 ( 1.243 -1.146 0.000) 1.690 10.164 ( -0.023 -0.902 0.000) 0.902 10.212 ( -0.016 -0.851 0.000) 0.851 10.264 ( 1.419 -0.492 0.000) 1.502 10.267 ( -0.441 3.660 0.000) 3.686 10.361 ( -0.820 1.785 0.000) 1.964 14.750 ( -0.656 -0.445 0.000) 0.793 14.792 ( -3.029 0.533 0.000) 3.075 14.794 ( 0.480 0.104 0.000) 0.491 14.853 ( -0.982 -0.466 0.000) 1.087 14.929 ( -0.064 0.381 0.000) 0.386 14.939 ( -0.446 0.640 0.000) 0.780 14.954 ( 0.188 -0.304 0.000) 0.358 14.966 ( -0.058 0.185 0.000) 0.194 15.112 ( 0.760 -0.167 0.000) 0.778 15.134 ( 0.371 -0.682 0.000) 0.776 15.145 ( 0.993 -0.511 0.000) 1.117 15.167 ( -0.182 -1.286 0.000) 1.299 22.351 ( 0.054 0.028 0.000) 0.061 22.361 ( -0.139 -0.104 0.000) 0.174 22.376 ( 0.082 -0.378 0.000) 0.386 22.381 ( -0.026 -0.419 0.000) 0.420 30.412 ( 3.340 11.610 0.000) 12.081 30.712 ( 1.188 2.829 0.000) 3.068 30.756 ( 1.440 4.660 0.000) 4.877 31.008 ( 0.253 3.723 0.000) 3.732 31.159 ( -4.885 0.126 0.000) 4.887 31.280 ( -18.265 17.230 0.000) 25.109 31.494 ( -4.655 9.403 0.000) 10.492 31.894 ( 5.726 1.001 0.000) 5.813 31.997 ( -6.508 -8.533 0.000) 10.732 32.548 ( -6.478 2.293 0.000) 6.872 33.232 ( 29.451 -26.667 0.000) 39.731 33.900 ( -0.945 -17.813 0.000) 17.838 ======================= Grid point 12 (9/60) ======================= q-point: ( 0.40 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 11.912 3.849 0.000) 12.519 0.789 ( 5.897 7.947 0.000) 9.896 0.919 ( -5.733 3.005 0.000) 6.473 1.029 ( -7.448 -0.327 0.000) 7.455 1.295 ( 2.536 1.840 0.000) 3.133 1.328 ( 4.141 7.061 0.000) 8.185 1.444 ( 3.348 -0.743 0.000) 3.429 1.490 ( -5.233 -5.505 0.000) 7.596 1.607 ( 10.306 5.201 0.000) 11.544 1.684 ( 3.055 -0.428 0.000) 3.085 1.746 ( -1.763 8.751 0.000) 8.927 1.785 ( -5.031 1.730 0.000) 5.320 1.820 ( 0.115 4.499 0.000) 4.500 1.940 ( -0.210 2.000 0.000) 2.011 1.988 ( -0.131 3.619 0.000) 3.621 1.989 ( -7.846 0.895 0.000) 7.897 2.148 ( -1.304 -6.217 0.000) 6.352 2.165 ( -3.442 -7.546 0.000) 8.294 2.347 ( 2.697 2.813 0.000) 3.897 2.420 ( -3.353 -0.709 0.000) 3.427 2.755 ( 2.501 4.654 0.000) 5.283 2.824 ( -3.725 5.796 0.000) 6.890 2.833 ( 4.117 2.773 0.000) 4.964 2.918 ( -1.788 1.640 0.000) 2.426 2.995 ( 2.533 1.404 0.000) 2.896 3.020 ( 0.081 2.833 0.000) 2.834 3.035 ( 0.789 -0.761 0.000) 1.096 3.061 ( -2.613 -0.023 0.000) 2.613 3.135 ( 0.264 4.472 0.000) 4.479 3.151 ( 1.120 6.543 0.000) 6.638 3.195 ( 4.073 0.883 0.000) 4.168 3.352 ( -7.054 5.682 0.000) 9.058 3.519 ( 3.143 -0.075 0.000) 3.144 3.579 ( -2.457 -2.193 0.000) 3.294 3.803 ( 5.316 -12.410 0.000) 13.501 3.887 ( -2.290 -17.905 0.000) 18.051 10.026 ( 0.465 -0.287 0.000) 0.547 10.038 ( -0.590 -0.121 0.000) 0.603 10.092 ( 1.910 -1.581 0.000) 2.480 10.136 ( -1.953 -1.899 0.000) 2.725 10.231 ( 1.149 1.665 0.000) 2.023 10.253 ( -0.828 2.977 0.000) 3.090 10.299 ( 1.723 0.380 0.000) 1.764 10.335 ( -1.478 1.219 0.000) 1.916 14.738 ( -0.303 -0.760 0.000) 0.818 14.745 ( -1.127 -0.329 0.000) 1.174 14.807 ( 0.763 -0.223 0.000) 0.795 14.828 ( -1.123 -0.448 0.000) 1.209 14.929 ( 0.054 0.370 0.000) 0.374 14.932 ( -0.223 0.449 0.000) 0.501 14.959 ( 0.242 -0.129 0.000) 0.274 14.963 ( -0.188 0.049 0.000) 0.195 15.135 ( 1.055 -0.685 0.000) 1.258 15.143 ( 0.364 -0.734 0.000) 0.819 15.154 ( -0.027 -0.589 0.000) 0.590 15.159 ( -0.552 -0.915 0.000) 1.069 22.353 ( 0.138 -0.008 0.000) 0.138 22.357 ( -0.189 -0.061 0.000) 0.199 22.378 ( 0.112 -0.401 0.000) 0.417 22.380 ( -0.079 -0.419 0.000) 0.426 30.528 ( 7.421 13.937 0.000) 15.789 30.708 ( -4.595 7.211 0.000) 8.551 30.786 ( 0.953 6.727 0.000) 6.794 30.843 ( -9.586 16.213 0.000) 18.834 31.031 ( 2.131 3.846 0.000) 4.397 31.101 ( -3.972 5.353 0.000) 6.665 31.603 ( 8.550 -0.163 0.000) 8.552 31.811 ( -9.685 -5.300 0.000) 11.040 32.098 ( 11.392 0.982 0.000) 11.434 32.351 ( -10.907 1.751 0.000) 11.046 33.676 ( 12.544 -27.079 0.000) 29.843 33.849 ( -4.325 -21.830 0.000) 22.255 ======================= Grid point 15 (10/60) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.000 11.643 0.000) 11.643 0.946 ( 0.000 2.714 0.000) 2.714 0.979 ( 0.000 14.712 0.000) 14.712 1.193 ( 0.000 2.326 0.000) 2.326 1.233 ( 0.000 -3.367 0.000) 3.367 1.273 ( 0.000 -5.057 0.000) 5.057 1.331 ( 0.000 3.000 0.000) 3.000 1.485 ( 0.000 13.539 0.000) 13.539 1.664 ( 0.000 -3.217 0.000) 3.217 1.703 ( 0.000 6.379 0.000) 6.379 1.718 ( 0.000 -0.851 0.000) 0.851 1.719 ( 0.000 -4.827 0.000) 4.827 1.858 ( 0.000 -5.452 0.000) 5.452 2.010 ( 0.000 1.844 0.000) 1.844 2.134 ( 0.000 -6.079 0.000) 6.079 2.283 ( 0.000 -1.142 0.000) 1.142 2.301 ( 0.000 -0.777 0.000) 0.777 2.317 ( 0.000 10.955 0.000) 10.955 2.347 ( 0.000 -8.708 0.000) 8.708 2.406 ( 0.000 10.604 0.000) 10.604 2.637 ( 0.000 -1.836 0.000) 1.836 2.701 ( 0.000 -0.714 0.000) 0.714 2.712 ( 0.000 -0.987 0.000) 0.987 2.852 ( 0.000 -5.885 0.000) 5.885 2.983 ( 0.000 5.885 0.000) 5.885 3.003 ( 0.000 1.572 0.000) 1.572 3.047 ( 0.000 1.902 0.000) 1.902 3.143 ( 0.000 -1.231 0.000) 1.231 3.226 ( 0.000 5.202 0.000) 5.202 3.336 ( 0.000 7.354 0.000) 7.354 3.383 ( 0.000 -6.965 0.000) 6.965 3.396 ( 0.000 4.967 0.000) 4.967 3.446 ( 0.000 2.665 0.000) 2.665 3.542 ( 0.000 -1.118 0.000) 1.118 3.555 ( 0.000 -5.910 0.000) 5.910 3.715 ( 0.000 -10.113 0.000) 10.113 10.010 ( 0.000 -0.348 0.000) 0.348 10.025 ( 0.000 -0.773 0.000) 0.773 10.061 ( 0.000 0.506 0.000) 0.506 10.142 ( 0.000 -1.357 0.000) 1.357 10.192 ( 0.000 -0.764 0.000) 0.764 10.224 ( 0.000 -0.904 0.000) 0.904 10.347 ( 0.000 3.394 0.000) 3.394 10.405 ( 0.000 1.391 0.000) 1.391 14.759 ( 0.000 0.209 0.000) 0.209 14.789 ( 0.000 -0.099 0.000) 0.099 14.841 ( 0.000 0.186 0.000) 0.186 14.857 ( 0.000 -0.353 0.000) 0.353 14.940 ( 0.000 0.467 0.000) 0.467 14.945 ( 0.000 -0.171 0.000) 0.171 14.962 ( 0.000 0.560 0.000) 0.560 14.969 ( 0.000 0.158 0.000) 0.158 15.117 ( 0.000 -0.502 0.000) 0.502 15.117 ( 0.000 0.060 0.000) 0.060 15.118 ( 0.000 0.132 0.000) 0.132 15.141 ( 0.000 -1.295 0.000) 1.295 22.352 ( 0.000 0.152 0.000) 0.152 22.360 ( 0.000 -0.071 0.000) 0.071 22.367 ( 0.000 -0.329 0.000) 0.329 22.372 ( 0.000 -0.461 0.000) 0.461 30.581 ( 0.000 9.420 0.000) 9.420 30.752 ( 0.000 3.460 0.000) 3.460 30.800 ( 0.000 2.025 0.000) 2.025 31.102 ( 0.000 -6.337 0.000) 6.337 31.119 ( 0.000 7.412 0.000) 7.412 31.659 ( 0.000 15.961 0.000) 15.961 31.744 ( 0.000 2.040 0.000) 2.040 31.830 ( 0.000 -13.773 0.000) 13.773 32.046 ( 0.000 -5.203 0.000) 5.203 32.436 ( 0.000 -7.097 0.000) 7.097 32.726 ( 0.000 7.899 0.000) 7.899 33.558 ( 0.000 -18.022 0.000) 18.022 ======================= Grid point 16 (11/60) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 4.966 9.866 0.000) 11.045 0.940 ( 1.207 10.531 0.000) 10.600 1.041 ( 3.015 4.860 0.000) 5.719 1.092 ( -7.101 0.144 0.000) 7.102 1.260 ( 0.613 -3.842 0.000) 3.890 1.279 ( 6.883 2.362 0.000) 7.277 1.473 ( -1.004 -7.813 0.000) 7.877 1.530 ( 4.189 8.723 0.000) 9.677 1.570 ( -6.120 4.343 0.000) 7.505 1.583 ( 0.911 1.442 0.000) 1.706 1.774 ( 2.118 -4.266 0.000) 4.763 1.795 ( 2.381 2.920 0.000) 3.768 1.884 ( 2.752 -5.617 0.000) 6.255 1.988 ( -1.059 2.708 0.000) 2.908 2.083 ( -3.335 -2.678 0.000) 4.277 2.184 ( -8.690 4.469 0.000) 9.772 2.221 ( -4.239 -0.780 0.000) 4.310 2.279 ( -3.811 7.890 0.000) 8.762 2.394 ( 1.078 -4.891 0.000) 5.009 2.399 ( -0.678 7.491 0.000) 7.522 2.715 ( 2.452 -1.052 0.000) 2.668 2.722 ( 7.316 -4.917 0.000) 8.815 2.788 ( 4.850 0.536 0.000) 4.880 2.872 ( 1.375 -5.564 0.000) 5.732 2.995 ( 0.725 3.016 0.000) 3.102 3.024 ( 1.855 3.881 0.000) 4.301 3.033 ( -0.834 1.571 0.000) 1.779 3.134 ( -0.741 -1.190 0.000) 1.402 3.228 ( 0.313 5.465 0.000) 5.474 3.266 ( -4.645 8.102 0.000) 9.339 3.367 ( -2.639 6.572 0.000) 7.082 3.430 ( 3.609 -6.617 0.000) 7.538 3.480 ( 2.330 1.795 0.000) 2.941 3.542 ( -2.327 -6.081 0.000) 6.511 3.574 ( 1.900 -3.692 0.000) 4.152 3.646 ( -4.748 -9.393 0.000) 10.524 10.012 ( 0.288 -0.231 0.000) 0.369 10.036 ( 0.907 -0.970 0.000) 1.328 10.054 ( -0.577 0.378 0.000) 0.690 10.131 ( -1.170 -2.019 0.000) 2.334 10.210 ( 1.913 0.350 0.000) 1.944 10.251 ( 2.009 -0.742 0.000) 2.142 10.337 ( -0.901 3.130 0.000) 3.257 10.392 ( -1.177 1.212 0.000) 1.689 14.747 ( -0.810 0.248 0.000) 0.847 14.792 ( 0.153 -0.363 0.000) 0.394 14.804 ( -2.775 0.675 0.000) 2.856 14.843 ( -1.126 -0.528 0.000) 1.243 14.938 ( -0.069 0.454 0.000) 0.459 14.949 ( 0.296 -0.101 0.000) 0.313 14.952 ( -0.516 0.633 0.000) 0.817 14.970 ( -0.137 0.105 0.000) 0.173 15.113 ( 0.392 0.222 0.000) 0.451 15.122 ( 0.408 -0.475 0.000) 0.627 15.136 ( 0.660 -0.423 0.000) 0.784 15.142 ( 0.059 -1.153 0.000) 1.154 22.353 ( 0.035 0.142 0.000) 0.146 22.359 ( -0.100 -0.042 0.000) 0.108 22.368 ( 0.056 -0.350 0.000) 0.354 22.372 ( -0.025 -0.458 0.000) 0.459 30.630 ( 4.263 9.632 0.000) 10.533 30.774 ( 1.756 3.605 0.000) 4.010 30.836 ( 3.112 2.826 0.000) 4.203 31.101 ( -0.550 -5.208 0.000) 5.237 31.116 ( -0.027 7.258 0.000) 7.259 31.545 ( -10.682 10.183 0.000) 14.759 31.680 ( -8.841 7.943 0.000) 11.885 31.781 ( -4.185 -12.444 0.000) 13.129 31.946 ( 6.474 4.972 0.000) 8.163 32.651 ( -6.677 7.952 0.000) 10.384 32.787 ( 19.872 -19.128 0.000) 27.582 33.523 ( -3.359 -19.275 0.000) 19.565 ======================= Grid point 17 (12/60) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 7.794 5.288 0.000) 9.419 0.982 ( 1.627 10.293 0.000) 10.420 1.006 ( -1.205 5.659 0.000) 5.785 1.037 ( -4.723 2.082 0.000) 5.162 1.254 ( 1.057 -4.945 0.000) 5.057 1.337 ( -6.238 -7.700 0.000) 9.910 1.422 ( 3.956 1.199 0.000) 4.134 1.468 ( -2.441 2.830 0.000) 3.737 1.646 ( 4.637 -0.995 0.000) 4.743 1.671 ( 3.525 -1.668 0.000) 3.900 1.798 ( 1.320 -1.468 0.000) 1.974 1.881 ( 5.764 5.490 0.000) 7.960 1.926 ( -4.429 -7.729 0.000) 8.908 1.990 ( -2.671 0.314 0.000) 2.689 1.999 ( -1.841 8.315 0.000) 8.516 2.043 ( 3.278 7.480 0.000) 8.166 2.100 ( -6.037 1.379 0.000) 6.192 2.170 ( -5.812 8.337 0.000) 10.163 2.385 ( -0.253 1.947 0.000) 1.964 2.391 ( -0.610 -1.787 0.000) 1.888 2.788 ( 3.658 -0.400 0.000) 3.680 2.849 ( -0.187 -4.011 0.000) 4.016 2.897 ( 4.200 0.171 0.000) 4.203 2.901 ( 2.958 -1.582 0.000) 3.355 3.000 ( -0.144 -0.711 0.000) 0.725 3.025 ( -1.208 -1.662 0.000) 2.055 3.080 ( 3.166 7.260 0.000) 7.921 3.157 ( 4.705 -3.189 0.000) 5.684 3.163 ( -3.645 8.227 0.000) 8.999 3.243 ( 0.802 4.746 0.000) 4.814 3.310 ( -2.084 7.677 0.000) 7.955 3.386 ( -9.761 -4.668 0.000) 10.820 3.503 ( 2.260 -4.637 0.000) 5.158 3.518 ( 0.787 -0.278 0.000) 0.835 3.601 ( 0.481 -7.215 0.000) 7.231 3.603 ( -0.080 -7.885 0.000) 7.886 10.023 ( 0.632 -0.040 0.000) 0.634 10.038 ( -0.756 0.164 0.000) 0.774 10.062 ( 1.489 -1.376 0.000) 2.027 10.098 ( -1.690 -1.830 0.000) 2.491 10.261 ( 2.418 1.304 0.000) 2.747 10.302 ( 2.518 -0.051 0.000) 2.519 10.308 ( -1.752 2.365 0.000) 2.944 10.355 ( -2.147 0.694 0.000) 2.257 14.734 ( -0.153 0.417 0.000) 0.445 14.750 ( -1.728 0.794 0.000) 1.902 14.798 ( 0.496 -0.736 0.000) 0.887 14.816 ( -1.132 -0.788 0.000) 1.379 14.938 ( 0.100 0.537 0.000) 0.546 14.943 ( -0.306 0.613 0.000) 0.685 14.957 ( 0.356 -0.069 0.000) 0.363 14.964 ( -0.316 -0.002 0.000) 0.316 15.126 ( 0.592 -0.198 0.000) 0.624 15.131 ( 0.277 -0.461 0.000) 0.538 15.142 ( -0.066 -0.772 0.000) 0.775 15.143 ( -0.023 -0.558 0.000) 0.559 22.354 ( 0.088 0.100 0.000) 0.134 22.356 ( -0.128 0.028 0.000) 0.131 22.370 ( 0.079 -0.397 0.000) 0.405 22.371 ( -0.061 -0.440 0.000) 0.444 30.750 ( 5.597 8.272 0.000) 9.987 30.807 ( 0.466 4.448 0.000) 4.472 30.919 ( 4.275 5.085 0.000) 6.643 31.041 ( -5.545 1.834 0.000) 5.840 31.141 ( 3.087 7.559 0.000) 8.165 31.275 ( -9.716 11.373 0.000) 14.959 31.600 ( 0.468 -0.327 0.000) 0.571 31.671 ( -5.058 -8.341 0.000) 9.755 32.176 ( 12.446 7.355 0.000) 14.456 32.447 ( -11.448 7.921 0.000) 13.922 33.164 ( 14.002 -23.840 0.000) 27.648 33.402 ( -7.922 -22.145 0.000) 23.520 ======================= Grid point 20 (13/60) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 0.000 10.817 0.000) 10.817 1.009 ( 0.000 3.534 0.000) 3.534 1.080 ( 0.000 -3.029 0.000) 3.029 1.097 ( 0.000 -8.597 0.000) 8.597 1.286 ( 0.000 3.069 0.000) 3.069 1.340 ( 0.000 -1.761 0.000) 1.761 1.353 ( 0.000 13.647 0.000) 13.647 1.585 ( 0.000 -5.124 0.000) 5.124 1.631 ( 0.000 -0.075 0.000) 0.075 1.652 ( 0.000 -2.041 0.000) 2.041 1.687 ( 0.000 -3.346 0.000) 3.346 1.695 ( 0.000 -1.318 0.000) 1.318 1.950 ( 0.000 12.205 0.000) 12.205 2.028 ( 0.000 -0.135 0.000) 0.135 2.042 ( 0.000 -2.587 0.000) 2.587 2.172 ( 0.000 -9.397 0.000) 9.397 2.237 ( 0.000 -1.726 0.000) 1.726 2.250 ( 0.000 -1.859 0.000) 1.859 2.519 ( 0.000 8.746 0.000) 8.746 2.610 ( 0.000 5.959 0.000) 5.959 2.648 ( 0.000 2.816 0.000) 2.816 2.657 ( 0.000 -3.288 0.000) 3.288 2.693 ( 0.000 -1.556 0.000) 1.556 2.735 ( 0.000 -5.513 0.000) 5.513 3.071 ( 0.000 5.100 0.000) 5.100 3.082 ( 0.000 1.661 0.000) 1.661 3.114 ( 0.000 -1.566 0.000) 1.566 3.126 ( 0.000 6.096 0.000) 6.096 3.242 ( 0.000 -2.848 0.000) 2.848 3.363 ( 0.000 6.971 0.000) 6.971 3.390 ( 0.000 -10.506 0.000) 10.506 3.448 ( 0.000 3.666 0.000) 3.666 3.469 ( 0.000 2.124 0.000) 2.124 3.486 ( 0.000 1.135 0.000) 1.135 3.517 ( 0.000 -1.536 0.000) 1.536 3.520 ( 0.000 -8.800 0.000) 8.800 10.007 ( 0.000 0.067 0.000) 0.067 10.012 ( 0.000 -0.478 0.000) 0.478 10.077 ( 0.000 1.157 0.000) 1.157 10.107 ( 0.000 -1.809 0.000) 1.809 10.192 ( 0.000 0.512 0.000) 0.512 10.206 ( 0.000 -0.843 0.000) 0.843 10.400 ( 0.000 1.879 0.000) 1.879 10.420 ( 0.000 -0.057 0.000) 0.057 14.768 ( 0.000 0.687 0.000) 0.687 14.782 ( 0.000 -0.615 0.000) 0.615 14.845 ( 0.000 0.238 0.000) 0.238 14.850 ( 0.000 -0.267 0.000) 0.267 14.945 ( 0.000 0.083 0.000) 0.083 14.946 ( 0.000 0.092 0.000) 0.092 14.970 ( 0.000 0.221 0.000) 0.221 14.971 ( 0.000 0.045 0.000) 0.045 15.112 ( 0.000 0.053 0.000) 0.053 15.119 ( 0.000 0.054 0.000) 0.054 15.119 ( 0.000 0.019 0.000) 0.019 15.120 ( 0.000 -0.759 0.000) 0.759 22.357 ( 0.000 0.291 0.000) 0.291 22.360 ( 0.000 0.043 0.000) 0.043 22.362 ( 0.000 -0.193 0.000) 0.193 22.364 ( 0.000 -0.407 0.000) 0.407 30.735 ( 0.000 5.741 0.000) 5.741 30.807 ( 0.000 -1.505 0.000) 1.505 30.839 ( 0.000 5.427 0.000) 5.427 30.965 ( 0.000 -6.953 0.000) 6.953 31.303 ( 0.000 11.022 0.000) 11.022 31.551 ( 0.000 -13.611 0.000) 13.611 31.813 ( 0.000 4.531 0.000) 4.531 31.898 ( 0.000 -0.659 0.000) 0.659 32.010 ( 0.000 9.914 0.000) 9.914 32.254 ( 0.000 -11.191 0.000) 11.191 32.929 ( 0.000 12.373 0.000) 12.373 33.214 ( 0.000 -16.088 0.000) 16.088 ======================= Grid point 21 (14/60) ======================= q-point: ( 0.20 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( 2.214 9.097 0.000) 9.362 1.044 ( 2.577 3.458 0.000) 4.313 1.063 ( -1.454 -3.885 0.000) 4.148 1.113 ( 2.275 -2.654 0.000) 3.496 1.295 ( 2.052 0.077 0.000) 2.053 1.327 ( -2.974 11.755 0.000) 12.125 1.333 ( -3.058 -4.814 0.000) 5.703 1.543 ( -3.725 -7.362 0.000) 8.251 1.630 ( 1.776 2.858 0.000) 3.365 1.643 ( -1.253 4.228 0.000) 4.410 1.695 ( 2.070 -3.611 0.000) 4.162 1.745 ( 1.961 -6.436 0.000) 6.728 1.947 ( 0.592 9.963 0.000) 9.981 2.033 ( 1.566 2.845 0.000) 3.248 2.081 ( 2.081 -0.321 0.000) 2.105 2.124 ( -3.327 -7.079 0.000) 7.822 2.214 ( -1.718 1.068 0.000) 2.023 2.287 ( 2.512 -5.423 0.000) 5.976 2.475 ( -3.796 8.965 0.000) 9.735 2.557 ( -4.588 3.804 0.000) 5.960 2.678 ( 3.074 1.225 0.000) 3.309 2.695 ( 3.586 0.464 0.000) 3.616 2.754 ( 1.699 -5.570 0.000) 5.823 2.757 ( 4.288 -3.163 0.000) 5.328 3.047 ( -1.616 4.504 0.000) 4.785 3.067 ( -1.264 1.817 0.000) 2.213 3.103 ( -0.986 -1.734 0.000) 1.995 3.152 ( 1.512 1.843 0.000) 2.384 3.252 ( -0.010 -2.176 0.000) 2.177 3.352 ( 0.202 0.891 0.000) 0.913 3.406 ( -2.860 5.821 0.000) 6.486 3.410 ( 0.939 -3.314 0.000) 3.444 3.466 ( -0.670 3.056 0.000) 3.128 3.498 ( -0.076 -1.253 0.000) 1.255 3.504 ( -0.726 -6.275 0.000) 6.317 3.507 ( -0.248 -2.314 0.000) 2.327 10.012 ( 0.450 0.175 0.000) 0.483 10.019 ( 0.643 -0.616 0.000) 0.891 10.067 ( -0.799 0.985 0.000) 1.268 10.093 ( -1.069 -1.679 0.000) 1.990 10.220 ( 2.368 0.687 0.000) 2.465 10.235 ( 2.336 -0.798 0.000) 2.469 10.386 ( -1.295 1.728 0.000) 2.159 10.404 ( -1.391 -0.098 0.000) 1.395 14.760 ( -0.601 0.906 0.000) 1.088 14.779 ( -0.240 -0.896 0.000) 0.927 14.818 ( -2.145 0.695 0.000) 2.255 14.831 ( -1.530 -0.609 0.000) 1.647 14.945 ( 0.069 0.258 0.000) 0.267 14.948 ( 0.220 -0.061 0.000) 0.228 14.963 ( -0.409 0.453 0.000) 0.610 14.969 ( -0.257 -0.170 0.000) 0.308 15.117 ( 0.404 0.021 0.000) 0.404 15.120 ( 0.289 0.380 0.000) 0.478 15.124 ( 0.283 -0.653 0.000) 0.712 15.128 ( 0.402 -0.425 0.000) 0.585 22.357 ( 0.011 0.278 0.000) 0.278 22.359 ( -0.044 0.077 0.000) 0.089 22.362 ( 0.012 -0.224 0.000) 0.225 22.364 ( -0.011 -0.397 0.000) 0.397 30.783 ( 4.115 5.695 0.000) 7.026 30.853 ( 3.953 -1.291 0.000) 4.158 30.861 ( 1.798 5.248 0.000) 5.548 30.980 ( 1.199 -6.399 0.000) 6.510 31.295 ( -0.415 10.530 0.000) 10.539 31.527 ( -1.910 -12.516 0.000) 12.660 31.693 ( -8.976 5.202 0.000) 10.374 31.755 ( -9.463 -0.557 0.000) 9.480 32.136 ( 9.956 13.591 0.000) 16.848 32.439 ( 12.783 -16.273 0.000) 20.693 32.859 ( -6.265 12.833 0.000) 14.280 33.157 ( -5.155 -16.955 0.000) 17.721 ======================= Grid point 22 (15/60) ======================= q-point: ( 0.40 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 3.750 6.055 0.000) 7.122 1.067 ( -1.719 3.178 0.000) 3.613 1.091 ( 3.743 -1.116 0.000) 3.906 1.148 ( 0.309 -4.619 0.000) 4.630 1.236 ( -3.724 11.993 0.000) 12.558 1.241 ( -3.375 2.085 0.000) 3.967 1.367 ( 3.527 -6.577 0.000) 7.463 1.447 ( -4.148 -7.296 0.000) 8.392 1.644 ( 1.074 3.245 0.000) 3.418 1.661 ( 0.280 1.714 0.000) 1.736 1.726 ( 0.911 -4.254 0.000) 4.351 1.754 ( -1.189 -7.363 0.000) 7.458 2.001 ( 3.821 5.717 0.000) 6.877 2.056 ( -0.412 4.437 0.000) 4.456 2.081 ( 0.043 -1.199 0.000) 1.200 2.117 ( -1.609 -1.088 0.000) 1.942 2.210 ( 4.837 8.827 0.000) 10.066 2.346 ( 3.161 -3.788 0.000) 4.934 2.358 ( -6.726 8.973 0.000) 11.214 2.440 ( -5.305 1.621 0.000) 5.547 2.765 ( 2.990 -2.136 0.000) 3.674 2.769 ( 2.241 0.193 0.000) 2.249 2.810 ( 3.481 -5.636 0.000) 6.624 2.840 ( 2.082 -5.011 0.000) 5.426 3.015 ( -0.758 2.803 0.000) 2.903 3.032 ( -1.754 1.875 0.000) 2.568 3.082 ( -0.180 -3.124 0.000) 3.129 3.130 ( -3.735 -8.707 0.000) 9.474 3.264 ( 2.455 8.067 0.000) 8.432 3.335 ( -3.479 7.794 0.000) 8.535 3.385 ( 2.334 0.625 0.000) 2.416 3.435 ( 1.542 -0.953 0.000) 1.812 3.436 ( -2.046 4.093 0.000) 4.575 3.471 ( -1.580 -4.347 0.000) 4.625 3.506 ( 0.508 -4.035 0.000) 4.067 3.512 ( 0.020 -2.445 0.000) 2.446 10.026 ( 0.835 0.401 0.000) 0.927 10.039 ( 1.114 -0.926 0.000) 1.449 10.046 ( -0.986 0.683 0.000) 1.200 10.066 ( -1.308 -1.315 0.000) 1.855 10.283 ( 3.047 0.899 0.000) 3.177 10.297 ( 3.039 -0.489 0.000) 3.078 10.345 ( -2.434 1.328 0.000) 2.773 10.360 ( -2.559 -0.231 0.000) 2.569 14.752 ( 0.120 1.237 0.000) 1.242 14.772 ( -1.710 1.264 0.000) 2.126 14.778 ( 0.307 -1.242 0.000) 1.279 14.796 ( -1.382 -1.151 0.000) 1.798 14.948 ( 0.208 0.425 0.000) 0.473 14.954 ( -0.346 0.508 0.000) 0.615 14.955 ( 0.318 -0.195 0.000) 0.373 14.962 ( -0.357 -0.243 0.000) 0.432 15.126 ( 0.298 -0.041 0.000) 0.301 15.126 ( 0.216 0.171 0.000) 0.275 15.130 ( 0.223 -0.419 0.000) 0.475 15.133 ( 0.009 -0.430 0.000) 0.430 22.357 ( 0.032 0.233 0.000) 0.235 22.358 ( -0.052 0.156 0.000) 0.165 22.363 ( 0.022 -0.294 0.000) 0.295 22.363 ( -0.022 -0.360 0.000) 0.361 30.881 ( 3.479 5.226 0.000) 6.278 30.901 ( 1.221 5.068 0.000) 5.213 30.952 ( 4.152 -1.461 0.000) 4.402 31.000 ( -0.032 -4.381 0.000) 4.381 31.317 ( 3.464 9.257 0.000) 9.883 31.469 ( -9.832 7.523 0.000) 12.380 31.497 ( 0.200 -8.857 0.000) 8.860 31.572 ( -6.604 -2.963 0.000) 7.238 32.395 ( 12.806 14.294 0.000) 19.192 32.664 ( -11.112 13.789 0.000) 17.709 32.733 ( 13.159 -19.410 0.000) 23.451 32.990 ( -9.939 -18.772 0.000) 21.241 ======================= Grid point 45 (16/60) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.164 ( 0.000 0.000 8.380) 8.380 0.328 ( 0.000 0.000 16.400) 16.400 0.616 ( 0.000 0.000 26.652) 26.652 0.871 ( 0.000 0.000 -3.276) 3.276 0.964 ( 0.000 0.000 8.462) 8.462 1.083 ( 0.000 0.000 2.480) 2.480 1.359 ( 0.000 0.000 3.566) 3.566 1.470 ( 0.000 0.000 -1.852) 1.852 1.471 ( 0.000 0.000 -0.189) 0.189 1.591 ( 0.000 0.000 4.864) 4.864 1.611 ( 0.000 0.000 -3.482) 3.482 1.752 ( 0.000 0.000 -3.500) 3.500 1.911 ( 0.000 0.000 -3.275) 3.275 1.962 ( 0.000 0.000 7.378) 7.378 2.109 ( 0.000 0.000 1.193) 1.193 2.172 ( 0.000 0.000 14.180) 14.180 2.225 ( 0.000 0.000 3.957) 3.957 2.271 ( 0.000 0.000 1.178) 1.178 2.609 ( 0.000 0.000 -2.508) 2.508 2.638 ( 0.000 0.000 -2.256) 2.256 2.647 ( 0.000 0.000 -4.253) 4.253 2.761 ( 0.000 0.000 1.028) 1.028 2.803 ( 0.000 0.000 -3.939) 3.939 2.819 ( 0.000 0.000 -6.039) 6.039 2.875 ( 0.000 0.000 3.888) 3.888 3.015 ( 0.000 0.000 -0.437) 0.437 3.046 ( 0.000 0.000 3.422) 3.422 3.080 ( 0.000 0.000 -2.079) 2.079 3.098 ( 0.000 0.000 1.949) 1.949 3.143 ( 0.000 0.000 -3.706) 3.706 3.188 ( 0.000 0.000 -0.394) 0.394 3.385 ( 0.000 0.000 0.758) 0.758 3.441 ( 0.000 0.000 -2.770) 2.770 3.632 ( 0.000 0.000 0.629) 0.629 3.658 ( 0.000 0.000 -3.193) 3.193 4.190 ( 0.000 0.000 -5.340) 5.340 10.032 ( 0.000 0.000 -0.524) 0.524 10.050 ( 0.000 0.000 -0.513) 0.513 10.079 ( 0.000 0.000 1.001) 1.001 10.150 ( 0.000 0.000 -0.214) 0.214 10.165 ( 0.000 0.000 -0.612) 0.612 10.266 ( 0.000 0.000 0.791) 0.791 10.270 ( 0.000 0.000 -1.081) 1.081 10.318 ( 0.000 0.000 -0.019) 0.019 14.768 ( 0.000 0.000 0.411) 0.411 14.782 ( 0.000 0.000 0.343) 0.343 14.836 ( 0.000 0.000 -0.643) 0.643 14.855 ( 0.000 0.000 -1.536) 1.536 14.936 ( 0.000 0.000 0.740) 0.740 14.944 ( 0.000 0.000 1.221) 1.221 14.958 ( 0.000 0.000 -0.433) 0.433 14.959 ( 0.000 0.000 -0.351) 0.351 15.110 ( 0.000 0.000 0.154) 0.154 15.113 ( 0.000 0.000 -0.178) 0.178 15.156 ( 0.000 0.000 0.751) 0.751 15.201 ( 0.000 0.000 -0.221) 0.221 22.352 ( 0.000 0.000 0.113) 0.113 22.368 ( 0.000 0.000 -0.017) 0.017 22.385 ( 0.000 0.000 0.083) 0.083 22.390 ( 0.000 0.000 -0.086) 0.086 30.135 ( 0.000 0.000 2.225) 2.225 30.136 ( 0.000 0.000 2.225) 2.225 30.608 ( 0.000 0.000 -2.211) 2.211 30.618 ( 0.000 0.000 -2.325) 2.325 31.099 ( 0.000 0.000 2.194) 2.194 31.248 ( 0.000 0.000 0.815) 0.815 31.807 ( 0.000 0.000 -0.565) 0.565 32.080 ( 0.000 0.000 -6.896) 6.896 32.416 ( 0.000 0.000 10.551) 10.551 32.718 ( 0.000 0.000 7.289) 7.289 33.261 ( 0.000 0.000 -2.752) 2.752 34.186 ( 0.000 0.000 -9.587) 9.587 ======================= Grid point 46 (17/60) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 13.407 0.000 3.421) 13.837 0.552 ( 12.472 0.000 13.093) 18.083 0.859 ( 19.737 0.000 10.552) 22.381 0.906 ( 2.568 0.000 -2.508) 3.589 1.049 ( -2.693 0.000 1.778) 3.227 1.096 ( 12.536 0.000 10.124) 16.114 1.281 ( -5.018 0.000 1.272) 5.176 1.384 ( -10.375 0.000 2.542) 10.682 1.546 ( 4.655 0.000 1.391) 4.858 1.638 ( 2.057 0.000 -2.115) 2.951 1.656 ( 6.429 0.000 -4.256) 7.710 1.799 ( -2.903 0.000 1.856) 3.446 1.898 ( -1.516 0.000 -0.636) 1.644 1.958 ( -0.234 0.000 3.252) 3.260 1.969 ( -1.783 0.000 1.662) 2.437 2.205 ( -1.612 0.000 2.994) 3.400 2.242 ( -2.339 0.000 1.279) 2.666 2.255 ( 2.156 0.000 11.805) 12.001 2.542 ( -6.656 0.000 1.124) 6.750 2.614 ( -1.216 0.000 -2.418) 2.706 2.649 ( -0.732 0.000 -3.915) 3.983 2.734 ( -0.410 0.000 -0.742) 0.848 2.782 ( -13.917 0.000 -1.313) 13.979 2.833 ( -2.259 0.000 -0.289) 2.277 2.859 ( 2.620 0.000 -2.040) 3.320 2.931 ( 2.109 0.000 -0.754) 2.240 2.958 ( -2.827 0.000 1.534) 3.216 3.064 ( -0.384 0.000 1.669) 1.713 3.113 ( -1.095 0.000 -4.941) 5.061 3.116 ( 2.042 0.000 1.323) 2.432 3.198 ( 0.587 0.000 0.077) 0.592 3.200 ( -10.477 0.000 8.347) 13.395 3.416 ( 3.154 0.000 0.060) 3.154 3.616 ( 1.440 0.000 -4.578) 4.799 3.842 ( 11.038 0.000 -0.242) 11.040 4.366 ( 2.737 0.000 -12.941) 13.228 10.030 ( -0.078 0.000 -0.404) 0.412 10.046 ( -0.283 0.000 -0.245) 0.374 10.092 ( 1.387 0.000 0.134) 1.393 10.152 ( 0.119 0.000 -0.227) 0.256 10.164 ( -0.105 0.000 -0.537) 0.547 10.249 ( -1.871 0.000 -1.046) 2.144 10.272 ( 0.467 0.000 0.675) 0.821 10.314 ( -0.403 0.000 0.032) 0.404 14.769 ( 0.125 0.000 0.406) 0.425 14.781 ( -0.119 0.000 0.350) 0.370 14.798 ( -0.988 0.000 0.522) 1.117 14.842 ( -1.086 0.000 -1.661) 1.984 14.935 ( -0.072 0.000 0.566) 0.571 14.943 ( -0.194 0.000 0.923) 0.943 14.957 ( -0.014 0.000 -0.426) 0.427 14.958 ( -0.037 0.000 -0.360) 0.361 15.124 ( 1.185 0.000 -0.332) 1.231 15.157 ( 0.860 0.000 -1.391) 1.635 15.164 ( 0.892 0.000 1.118) 1.431 15.223 ( 1.063 0.000 0.547) 1.196 22.353 ( 0.082 0.000 0.091) 0.123 22.365 ( -0.200 0.000 0.072) 0.212 22.385 ( 0.071 0.000 0.053) 0.088 22.390 ( -0.009 0.000 -0.083) 0.083 30.135 ( 0.012 0.000 2.220) 2.220 30.136 ( -0.006 0.000 2.222) 2.222 30.608 ( 0.038 0.000 -2.217) 2.217 30.616 ( -0.128 0.000 -2.309) 2.313 31.060 ( -1.636 0.000 3.970) 4.294 31.350 ( -2.009 0.000 5.674) 6.019 31.412 ( -11.433 0.000 19.871) 22.925 31.883 ( 5.334 0.000 -1.607) 5.570 32.217 ( -7.242 0.000 8.796) 11.394 32.597 ( -6.791 0.000 2.541) 7.250 34.064 ( 20.817 0.000 -27.559) 34.538 34.216 ( 2.412 0.000 -9.850) 10.141 ======================= Grid point 47 (18/60) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 11.813 0.000 1.755) 11.942 0.831 ( 13.084 0.000 9.681) 16.276 0.874 ( -6.987 0.000 1.097) 7.073 1.054 ( 4.216 0.000 -1.303) 4.413 1.117 ( -12.390 0.000 6.289) 13.895 1.166 ( -5.362 0.000 -0.447) 5.381 1.265 ( 15.232 0.000 0.996) 15.264 1.493 ( 17.369 0.000 4.206) 17.870 1.584 ( -9.153 0.000 3.874) 9.939 1.638 ( 3.328 0.000 1.582) 3.685 1.673 ( 0.379 0.000 0.428) 0.572 1.785 ( -0.950 0.000 -2.515) 2.688 1.830 ( 0.748 0.000 3.056) 3.146 1.949 ( -2.470 0.000 -0.073) 2.471 2.024 ( 3.885 0.000 3.077) 4.956 2.173 ( -0.699 0.000 1.346) 1.516 2.188 ( -1.998 0.000 1.088) 2.275 2.240 ( -16.619 0.000 4.813) 17.302 2.331 ( 4.594 0.000 7.981) 9.209 2.491 ( -9.067 0.000 2.526) 9.413 2.600 ( 0.086 0.000 -2.385) 2.386 2.619 ( -1.507 0.000 -3.103) 3.450 2.761 ( 2.614 0.000 -0.863) 2.753 2.834 ( -3.615 0.000 -0.862) 3.716 2.900 ( 4.850 0.000 0.471) 4.873 2.973 ( 2.974 0.000 1.005) 3.139 2.994 ( 0.968 0.000 -0.946) 1.354 3.033 ( -2.236 0.000 0.975) 2.440 3.036 ( -3.822 0.000 0.969) 3.943 3.074 ( -2.458 0.000 -4.603) 5.218 3.167 ( 2.138 0.000 0.894) 2.317 3.199 ( -0.704 0.000 0.530) 0.882 3.509 ( 4.409 0.000 -1.092) 4.542 3.591 ( -2.799 0.000 -2.167) 3.540 4.101 ( 11.185 0.000 -4.152) 11.931 4.304 ( -6.827 0.000 -7.723) 10.308 10.032 ( 0.239 0.000 -0.346) 0.421 10.039 ( -0.379 0.000 -0.328) 0.501 10.136 ( 2.503 0.000 -0.527) 2.558 10.155 ( 0.210 0.000 -0.277) 0.348 10.160 ( -0.204 0.000 -0.389) 0.439 10.196 ( -2.760 0.000 -0.873) 2.894 10.285 ( 0.731 0.000 0.422) 0.844 10.301 ( -0.689 0.000 0.183) 0.713 14.773 ( 0.200 0.000 0.391) 0.439 14.777 ( -0.196 0.000 0.370) 0.418 14.796 ( 0.542 0.000 -0.793) 0.960 14.816 ( -1.142 0.000 -1.545) 1.921 14.934 ( 0.038 0.000 0.288) 0.291 14.937 ( -0.245 0.000 0.364) 0.439 14.957 ( 0.003 0.000 -0.408) 0.408 14.958 ( -0.034 0.000 -0.382) 0.384 15.148 ( 0.823 0.000 -0.392) 0.912 15.160 ( -0.281 0.000 -0.675) 0.732 15.195 ( 1.635 0.000 2.080) 2.645 15.225 ( -0.820 0.000 2.153) 2.303 22.355 ( 0.182 0.000 0.082) 0.199 22.360 ( -0.238 0.000 0.079) 0.251 22.387 ( 0.096 0.000 -0.011) 0.097 22.389 ( -0.060 0.000 -0.062) 0.086 30.136 ( 0.020 0.000 2.214) 2.214 30.136 ( -0.017 0.000 2.216) 2.216 30.610 ( 0.110 0.000 -2.236) 2.239 30.613 ( -0.166 0.000 -2.271) 2.277 31.054 ( 1.197 0.000 6.820) 6.924 31.123 ( -5.724 0.000 12.161) 13.440 31.618 ( 12.387 0.000 1.357) 12.461 31.880 ( -9.423 0.000 -0.939) 9.470 32.182 ( 7.607 0.000 5.734) 9.526 32.402 ( -10.389 0.000 2.541) 10.695 34.262 ( 2.555 0.000 -12.306) 12.568 34.273 ( 1.773 0.000 -13.925) 14.038 ======================= Grid point 50 (19/60) ======================= q-point: ( 0.00 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 0.000 11.290 9.015) 14.448 0.459 ( 0.000 11.432 11.535) 16.240 0.738 ( 0.000 13.526 12.051) 18.115 0.941 ( 0.000 6.177 -2.426) 6.637 0.945 ( 0.000 1.060 8.983) 9.045 1.152 ( 0.000 6.419 4.342) 7.750 1.407 ( 0.000 -4.469 -2.411) 5.078 1.540 ( 0.000 -0.346 -1.853) 1.885 1.585 ( 0.000 1.933 -0.380) 1.970 1.597 ( 0.000 3.922 2.311) 4.552 1.659 ( 0.000 14.145 -6.731) 15.665 1.759 ( 0.000 1.685 -2.188) 2.762 1.909 ( 0.000 -0.247 -3.799) 3.807 1.974 ( 0.000 1.115 6.245) 6.343 2.048 ( 0.000 -4.600 3.154) 5.578 2.134 ( 0.000 -2.383 11.936) 12.172 2.279 ( 0.000 0.453 1.020) 1.117 2.290 ( 0.000 4.842 3.134) 5.767 2.451 ( 0.000 -8.681 -0.293) 8.686 2.633 ( 0.000 -1.983 -3.175) 3.744 2.690 ( 0.000 -0.342 -5.374) 5.385 2.726 ( 0.000 -2.976 0.225) 2.985 2.793 ( 0.000 -1.731 -1.900) 2.571 2.826 ( 0.000 0.656 -5.384) 5.424 2.947 ( 0.000 5.179 3.444) 6.219 3.017 ( 0.000 -0.996 -0.875) 1.326 3.017 ( 0.000 -0.370 1.912) 1.947 3.074 ( 0.000 0.076 -0.603) 0.607 3.125 ( 0.000 2.691 -0.417) 2.723 3.134 ( 0.000 -1.409 2.792) 3.127 3.174 ( 0.000 3.292 -1.725) 3.717 3.385 ( 0.000 0.198 0.820) 0.844 3.504 ( 0.000 2.345 -4.603) 5.166 3.604 ( 0.000 -2.787 0.769) 2.892 3.666 ( 0.000 -0.093 -2.746) 2.748 4.078 ( 0.000 -7.822 0.225) 7.825 10.027 ( 0.000 -0.443 -0.443) 0.627 10.041 ( 0.000 -0.632 -0.633) 0.894 10.072 ( 0.000 -0.484 0.882) 1.006 10.152 ( 0.000 0.160 -0.093) 0.186 10.190 ( 0.000 2.229 -1.011) 2.447 10.254 ( 0.000 -1.556 -1.107) 1.910 10.266 ( 0.000 0.039 1.020) 1.020 10.332 ( 0.000 1.332 -0.150) 1.340 14.766 ( 0.000 -0.220 0.274) 0.351 14.777 ( 0.000 -0.156 -0.064) 0.168 14.842 ( 0.000 0.307 -0.213) 0.374 14.853 ( 0.000 -0.172 -1.416) 1.426 14.938 ( 0.000 0.460 0.483) 0.668 14.944 ( 0.000 0.025 1.308) 1.308 14.960 ( 0.000 0.104 -0.325) 0.341 14.967 ( 0.000 0.133 0.225) 0.262 15.112 ( 0.000 0.141 0.135) 0.195 15.113 ( 0.000 0.023 -0.158) 0.159 15.151 ( 0.000 -0.531 0.725) 0.898 15.191 ( 0.000 -0.908 -0.173) 0.924 22.351 ( 0.000 -0.048 0.080) 0.093 22.365 ( 0.000 -0.167 0.032) 0.170 22.382 ( 0.000 -0.237 0.089) 0.253 22.387 ( 0.000 -0.259 -0.098) 0.277 30.203 ( 0.000 6.390 1.394) 6.541 30.460 ( 0.000 17.797 -19.314) 26.264 30.645 ( 0.000 3.406 -1.063) 3.568 30.647 ( 0.000 2.702 -2.649) 3.784 31.142 ( 0.000 4.319 -0.034) 4.319 31.255 ( 0.000 0.373 0.998) 1.066 31.791 ( 0.000 -1.503 0.065) 1.505 32.083 ( 0.000 0.241 -5.799) 5.804 32.369 ( 0.000 -4.659 10.149) 11.167 32.698 ( 0.000 -1.613 7.479) 7.651 32.984 ( 0.000 -15.835 15.092) 21.875 34.088 ( 0.000 -9.499 -8.990) 13.078 ======================= Grid point 51 (20/60) ======================= q-point: ( 0.20 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 8.296 9.434 5.247) 13.614 0.602 ( 9.399 4.383 13.375) 16.925 0.925 ( 12.101 5.649 0.728) 13.374 0.974 ( 2.596 6.029 -1.271) 6.686 1.080 ( 6.359 1.551 5.614) 8.623 1.127 ( 5.495 6.739 8.481) 12.147 1.388 ( -7.545 0.286 1.885) 7.782 1.454 ( -4.980 9.286 -0.551) 10.551 1.559 ( 2.280 -0.172 -2.256) 3.212 1.616 ( 3.008 -0.636 0.529) 3.120 1.689 ( 1.977 5.151 -3.642) 6.611 1.811 ( -3.067 0.968 3.886) 5.044 1.887 ( -2.308 -1.034 -1.344) 2.864 1.956 ( 0.177 -0.011 0.653) 0.677 1.974 ( -0.212 0.569 2.993) 3.054 2.185 ( 0.579 -2.697 7.200) 7.711 2.228 ( -3.271 0.009 1.899) 3.782 2.285 ( -0.656 1.899 4.008) 4.483 2.427 ( -2.260 -6.502 2.646) 7.375 2.588 ( -4.175 -5.302 -1.805) 6.986 2.656 ( -1.790 -0.098 -3.425) 3.866 2.726 ( -2.096 2.821 -2.407) 4.260 2.804 ( -0.493 -1.504 -0.832) 1.788 2.864 ( 0.655 2.161 -5.367) 5.823 2.897 ( -1.652 3.331 1.523) 4.018 2.961 ( -0.839 2.647 1.485) 3.149 2.998 ( -2.222 4.189 0.207) 4.746 3.079 ( -2.378 1.514 -0.534) 2.869 3.085 ( 1.087 -0.446 -0.344) 1.224 3.124 ( -0.372 -0.291 0.724) 0.865 3.156 ( -0.318 0.384 0.475) 0.688 3.362 ( -7.911 8.349 2.310) 11.731 3.424 ( 2.789 0.823 0.139) 2.912 3.608 ( 1.649 -0.804 -4.346) 4.717 3.793 ( 8.790 -4.577 0.102) 9.911 4.193 ( 3.431 -14.149 -6.553) 15.966 10.025 ( -0.015 -0.397 -0.353) 0.532 10.043 ( -0.052 -0.316 -0.544) 0.631 10.083 ( 1.119 -0.751 0.345) 1.392 10.161 ( 0.474 0.608 -0.324) 0.837 10.190 ( -0.074 2.233 -0.938) 2.423 10.232 ( -1.660 -1.328 -0.853) 2.290 10.275 ( 0.625 0.195 0.625) 0.905 10.327 ( -0.490 1.229 -0.096) 1.326 14.763 ( -0.179 -0.561 0.271) 0.648 14.776 ( -0.293 -0.248 -0.056) 0.388 14.805 ( -1.511 0.482 0.558) 1.681 14.840 ( -1.037 -0.121 -1.503) 1.830 14.935 ( -0.108 0.215 0.514) 0.568 14.943 ( -0.194 0.038 1.069) 1.087 14.960 ( -0.110 0.097 -0.209) 0.255 14.961 ( -0.076 0.162 -0.003) 0.179 15.120 ( 1.151 -0.358 -0.096) 1.209 15.150 ( 1.059 -0.590 -0.658) 1.379 15.158 ( 0.653 -0.566 0.951) 1.285 15.203 ( 0.734 -1.532 0.766) 1.864 22.352 ( 0.073 -0.058 0.072) 0.118 22.363 ( -0.159 -0.140 0.039) 0.215 22.383 ( 0.064 -0.245 0.057) 0.260 22.387 ( -0.012 -0.264 -0.093) 0.280 30.213 ( 0.877 7.190 1.115) 7.328 30.398 ( -4.650 17.802 -12.273) 22.117 30.645 ( 0.227 3.112 -2.059) 3.739 30.655 ( 0.430 4.021 -1.838) 4.443 31.092 ( -2.127 3.148 2.334) 4.459 31.380 ( 8.627 1.304 0.103) 8.725 31.466 ( -23.565 6.391 22.707) 33.343 31.883 ( 4.962 0.258 -0.804) 5.033 32.201 ( -7.353 -1.918 9.143) 11.889 32.574 ( -6.641 -1.693 2.639) 7.344 33.732 ( 26.777 -26.047 -12.650) 39.440 34.106 ( 1.335 -10.517 -8.973) 13.890 ======================= Grid point 52 (21/60) ======================= q-point: ( 0.40 0.11 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 9.628 4.029 2.398) 10.709 0.836 ( 9.534 0.787 7.915) 12.416 0.898 ( -4.481 2.160 3.221) 5.926 1.098 ( -7.159 0.985 4.365) 8.443 1.149 ( 4.481 6.011 -0.018) 7.497 1.221 ( 0.130 4.574 -0.454) 4.599 1.385 ( 2.308 9.898 0.262) 10.167 1.500 ( 16.900 1.356 3.012) 17.220 1.556 ( -7.147 -2.466 0.708) 7.594 1.671 ( -0.261 0.475 0.526) 0.756 1.712 ( 3.248 4.304 3.771) 6.579 1.751 ( 2.429 -1.294 -0.276) 2.766 1.818 ( -3.123 -0.969 0.065) 3.270 1.947 ( -6.109 -0.510 0.501) 6.151 1.994 ( 1.553 -1.549 4.250) 4.783 2.059 ( -6.939 -4.757 2.619) 8.811 2.248 ( 2.405 3.725 0.453) 4.457 2.308 ( 3.464 -2.668 7.217) 8.438 2.341 ( -4.709 1.336 4.685) 6.776 2.439 ( -7.166 -2.000 2.027) 7.711 2.631 ( -0.292 1.884 -3.424) 3.919 2.650 ( -2.186 4.965 -3.492) 6.452 2.815 ( 0.355 1.158 -0.516) 1.316 2.829 ( -1.121 2.549 -0.497) 2.829 2.924 ( 2.163 3.227 -1.907) 4.328 2.992 ( 0.190 1.642 -0.175) 1.663 3.003 ( 0.119 0.216 -0.357) 0.434 3.037 ( 2.762 3.297 -0.928) 4.400 3.067 ( -2.342 -0.270 -2.101) 3.158 3.115 ( -2.861 2.520 1.812) 4.221 3.172 ( 2.933 0.886 0.670) 3.136 3.241 ( -3.554 5.019 0.834) 6.206 3.511 ( 4.062 0.179 -0.882) 4.160 3.586 ( -2.617 -0.454 -1.972) 3.308 4.006 ( 9.262 -8.936 -3.300) 13.286 4.168 ( -4.938 -12.581 -5.763) 14.692 10.028 ( 0.302 -0.268 -0.330) 0.522 10.037 ( -0.393 -0.187 -0.376) 0.575 10.120 ( 2.095 -1.225 -0.259) 2.441 10.161 ( -0.964 -0.381 -0.321) 1.085 10.187 ( -0.103 2.034 -0.834) 2.201 10.194 ( -1.142 0.866 -0.778) 1.631 10.292 ( 0.897 0.556 0.345) 1.110 10.312 ( -0.846 0.942 0.070) 1.268 14.760 ( -0.034 -1.077 0.229) 1.102 14.764 ( -0.436 -1.056 0.308) 1.183 14.799 ( 0.467 0.171 -0.701) 0.860 14.816 ( -1.019 0.013 -1.362) 1.701 14.935 ( 0.051 0.142 0.501) 0.524 14.938 ( -0.214 0.101 0.671) 0.711 14.959 ( 0.037 0.087 -0.227) 0.246 14.960 ( -0.078 0.179 -0.202) 0.281 15.144 ( 0.843 -0.378 -0.284) 0.966 15.155 ( -0.230 -0.393 -0.548) 0.712 15.182 ( 1.351 -1.119 1.893) 2.581 15.206 ( -0.582 -1.583 1.902) 2.542 22.354 ( 0.169 -0.079 0.061) 0.196 22.359 ( -0.220 -0.107 0.049) 0.250 22.385 ( 0.091 -0.260 -0.013) 0.276 22.386 ( -0.060 -0.268 -0.069) 0.283 30.243 ( 1.970 9.665 -0.050) 9.864 30.303 ( -3.562 13.866 -3.529) 14.744 30.653 ( 0.476 4.125 -2.261) 4.728 30.660 ( -0.053 4.761 -2.025) 5.174 31.079 ( 1.163 2.528 6.628) 7.189 31.159 ( -6.923 3.812 13.614) 15.742 31.620 ( 12.177 0.191 1.479) 12.268 31.879 ( -9.491 -0.061 0.039) 9.491 32.164 ( 7.759 -1.710 5.519) 9.674 32.384 ( -10.270 -1.490 2.576) 10.692 34.061 ( 6.746 -18.941 -11.894) 23.361 34.125 ( -0.245 -13.514 -9.637) 16.600 ======================= Grid point 55 (22/60) ======================= q-point: ( 0.00 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.000 6.269 9.281) 11.200 0.728 ( 0.000 14.817 6.889) 16.340 0.973 ( 0.000 4.775 2.771) 5.521 1.070 ( 0.000 5.598 -2.128) 5.988 1.088 ( 0.000 14.269 3.550) 14.704 1.295 ( 0.000 -6.394 -1.456) 6.558 1.328 ( 0.000 11.117 8.454) 13.966 1.462 ( 0.000 -3.544 2.821) 4.530 1.643 ( 0.000 1.733 3.079) 3.534 1.643 ( 0.000 0.762 -3.692) 3.770 1.812 ( 0.000 0.626 3.290) 3.349 1.839 ( 0.000 -0.424 -0.973) 1.062 1.931 ( 0.000 0.641 0.130) 0.654 2.007 ( 0.000 6.185 -5.670) 8.391 2.011 ( 0.000 1.746 3.733) 4.121 2.142 ( 0.000 6.463 5.654) 8.587 2.257 ( 0.000 -4.888 0.294) 4.897 2.317 ( 0.000 -2.292 0.524) 2.351 2.369 ( 0.000 1.930 1.299) 2.326 2.536 ( 0.000 -7.652 0.303) 7.658 2.657 ( 0.000 -2.260 -3.724) 4.356 2.683 ( 0.000 -0.943 -2.006) 2.216 2.746 ( 0.000 -2.460 -0.855) 2.605 2.858 ( 0.000 2.951 -4.431) 5.324 2.957 ( 0.000 -1.044 -0.768) 1.296 2.958 ( 0.000 -4.176 -0.114) 4.178 3.072 ( 0.000 1.173 3.251) 3.456 3.100 ( 0.000 1.674 -1.685) 2.375 3.171 ( 0.000 2.184 -0.050) 2.185 3.192 ( 0.000 7.561 1.581) 7.724 3.280 ( 0.000 6.500 -0.125) 6.501 3.396 ( 0.000 0.564 0.074) 0.569 3.525 ( 0.000 0.274 -2.777) 2.790 3.528 ( 0.000 -4.361 1.588) 4.641 3.636 ( 0.000 -2.860 -1.737) 3.346 3.914 ( 0.000 -8.893 0.385) 8.901 10.017 ( 0.000 -0.509 -0.267) 0.575 10.030 ( 0.000 -0.493 -0.794) 0.935 10.064 ( 0.000 -0.345 0.631) 0.719 10.155 ( 0.000 -0.005 0.110) 0.110 10.215 ( 0.000 -2.157 -1.093) 2.418 10.226 ( 0.000 0.527 -1.205) 1.315 10.285 ( 0.000 2.472 0.972) 2.656 10.366 ( 0.000 1.861 -0.401) 1.904 14.760 ( 0.000 -0.275 0.071) 0.284 14.777 ( 0.000 0.131 -0.540) 0.556 14.848 ( 0.000 0.299 0.327) 0.443 14.851 ( 0.000 -0.049 -1.030) 1.031 14.946 ( 0.000 0.147 1.253) 1.261 14.951 ( 0.000 0.708 0.321) 0.778 14.960 ( 0.000 -0.644 0.612) 0.888 14.963 ( 0.000 0.167 -0.296) 0.339 15.114 ( 0.000 0.041 -0.108) 0.115 15.115 ( 0.000 0.197 0.110) 0.226 15.137 ( 0.000 -0.736 0.642) 0.976 15.168 ( 0.000 -1.354 -0.078) 1.357 22.350 ( 0.000 -0.014 0.003) 0.014 22.362 ( 0.000 -0.118 0.009) 0.119 22.376 ( 0.000 -0.346 0.111) 0.363 22.380 ( 0.000 -0.418 -0.115) 0.433 30.360 ( 0.000 8.513 -1.126) 8.587 30.700 ( 0.000 5.757 -7.673) 9.593 30.714 ( 0.000 5.820 -14.637) 15.752 30.729 ( 0.000 4.822 2.225) 5.310 31.248 ( 0.000 -1.305 2.287) 2.633 31.261 ( 0.000 6.831 -7.203) 9.927 31.761 ( 0.000 -0.901 1.653) 1.883 32.083 ( 0.000 -0.380 -2.118) 2.152 32.244 ( 0.000 -7.108 11.624) 13.625 32.681 ( 0.000 0.667 6.022) 6.058 32.759 ( 0.000 -8.097 14.759) 16.834 33.831 ( 0.000 -15.565 -7.670) 17.352 ======================= Grid point 56 (23/60) ======================= q-point: ( 0.20 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 7.624 5.855 8.250) 12.668 0.762 ( 3.003 12.266 7.727) 14.805 1.007 ( 0.821 2.928 0.550) 3.090 1.112 ( 1.061 3.696 2.803) 4.759 1.148 ( 5.115 6.467 -0.859) 8.291 1.311 ( 7.021 10.055 5.193) 13.318 1.359 ( 1.591 -3.395 0.741) 3.822 1.481 ( -6.249 0.022 0.355) 6.259 1.583 ( 5.432 1.241 1.886) 5.883 1.719 ( 0.889 5.293 -1.126) 5.484 1.766 ( -3.034 -2.396 7.783) 8.690 1.802 ( -2.680 2.991 -2.542) 4.753 1.903 ( -2.284 0.805 -1.503) 2.850 1.983 ( -1.530 2.493 -0.047) 2.926 1.993 ( -0.859 3.504 0.833) 3.703 2.169 ( -1.784 2.175 3.717) 4.662 2.210 ( -1.359 -4.028 4.167) 5.953 2.243 ( -3.825 -1.831 -1.079) 4.376 2.373 ( -1.147 -0.764 3.645) 3.897 2.489 ( -2.656 -4.469 -0.030) 5.199 2.675 ( 0.829 1.666 -3.347) 3.830 2.735 ( 2.406 -0.525 -2.520) 3.523 2.786 ( 3.675 -1.206 -2.771) 4.758 2.898 ( 2.442 1.929 -4.449) 5.429 2.913 ( -0.656 -1.593 0.141) 1.729 3.004 ( 1.017 -0.119 -1.532) 1.842 3.065 ( 1.158 0.942 3.430) 3.741 3.091 ( -0.890 1.954 -1.323) 2.522 3.141 ( -3.267 5.052 2.734) 6.608 3.174 ( -0.163 2.741 0.592) 2.809 3.205 ( -4.751 6.964 -1.666) 8.593 3.441 ( 3.426 1.124 0.007) 3.606 3.476 ( -3.733 2.388 0.508) 4.460 3.583 ( 1.752 -1.649 -3.091) 3.916 3.684 ( 4.066 -5.712 0.205) 7.014 3.899 ( -1.170 -14.381 -1.281) 14.485 10.017 ( 0.118 -0.394 -0.250) 0.481 10.036 ( 0.262 -0.338 -0.834) 0.938 10.067 ( 0.524 -0.749 0.569) 1.077 10.162 ( -0.182 -0.898 -0.169) 0.932 10.202 ( 0.020 -0.572 -0.978) 1.133 10.240 ( 0.604 1.403 -1.393) 2.067 10.286 ( 0.238 1.538 0.967) 1.832 10.357 ( -0.777 1.654 -0.357) 1.862 14.751 ( -0.624 -0.488 0.118) 0.801 14.774 ( -0.611 0.068 -0.572) 0.840 14.814 ( -1.902 0.478 0.713) 2.087 14.838 ( -0.975 -0.047 -1.062) 1.442 14.943 ( -0.246 0.337 0.626) 0.752 14.946 ( -0.216 0.327 0.834) 0.921 14.958 ( -0.050 -0.282 0.410) 0.500 14.964 ( 0.025 0.189 -0.127) 0.229 15.114 ( 0.798 -0.135 0.151) 0.824 15.138 ( 0.707 -0.607 0.091) 0.936 15.145 ( 0.591 -0.614 0.366) 0.927 15.172 ( 0.320 -1.500 0.460) 1.601 22.351 ( 0.060 -0.017 0.006) 0.063 22.361 ( -0.140 -0.108 0.006) 0.177 22.376 ( 0.044 -0.362 0.072) 0.372 22.380 ( -0.019 -0.424 -0.109) 0.438 30.384 ( 2.178 9.014 -2.022) 9.491 30.659 ( -3.631 8.435 -13.864) 16.630 30.722 ( 1.204 4.211 -6.483) 7.824 30.759 ( 1.969 6.210 0.966) 6.586 31.168 ( -2.717 3.426 -1.221) 4.540 31.398 ( 7.800 0.955 0.731) 7.892 31.619 ( -17.681 7.422 12.564) 22.925 31.913 ( 2.706 3.203 2.155) 4.714 32.131 ( -7.196 -4.843 11.506) 14.409 32.563 ( -6.599 1.305 1.932) 6.999 33.234 ( 23.120 -22.280 0.018) 32.108 33.824 ( -0.886 -16.947 -7.511) 18.558 ======================= Grid point 57 (24/60) ======================= q-point: ( 0.40 0.22 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 5.554 7.752 3.621) 10.201 0.877 ( 6.294 3.794 5.583) 9.229 0.952 ( -1.592 3.127 5.485) 6.512 1.104 ( -6.489 0.106 6.974) 9.526 1.275 ( 5.462 5.239 -2.860) 8.091 1.326 ( 0.802 4.505 1.308) 4.759 1.444 ( 2.514 -4.811 0.916) 5.505 1.521 ( -0.929 -0.725 0.066) 1.180 1.596 ( 4.195 4.491 -0.973) 6.222 1.701 ( -3.734 5.597 -0.781) 6.774 1.753 ( 3.249 1.552 5.751) 6.785 1.804 ( 1.672 4.464 -1.806) 5.097 1.837 ( -1.454 3.138 3.069) 4.624 1.949 ( -4.077 2.404 -0.153) 4.735 1.993 ( 0.636 1.121 1.165) 1.737 2.028 ( -5.624 1.059 3.141) 6.528 2.175 ( 0.129 -8.147 3.388) 8.825 2.228 ( -2.592 -5.510 6.688) 9.045 2.360 ( 2.001 1.348 1.506) 2.844 2.427 ( -3.149 -0.906 0.624) 3.335 2.706 ( 2.135 4.447 -4.052) 6.383 2.758 ( -2.039 3.995 -4.722) 6.513 2.827 ( 3.286 2.381 -0.892) 4.155 2.898 ( -2.252 2.433 -2.386) 4.085 2.986 ( 3.671 -1.402 0.217) 3.935 3.008 ( 0.890 3.620 -1.695) 4.095 3.057 ( -1.814 1.816 -0.622) 2.641 3.083 ( -1.584 4.385 1.090) 4.788 3.117 ( -1.198 3.844 -1.112) 4.177 3.131 ( -0.167 1.198 0.448) 1.290 3.211 ( 5.625 2.645 0.829) 6.271 3.364 ( -6.628 5.531 0.683) 8.660 3.514 ( 2.974 0.101 -0.438) 3.008 3.569 ( -2.010 -1.374 -1.157) 2.696 3.788 ( 4.478 -11.515 -1.506) 12.447 3.863 ( -2.318 -16.431 -2.510) 16.783 10.023 ( 0.422 -0.237 -0.278) 0.558 10.033 ( -0.415 -0.137 -0.444) 0.623 10.093 ( 1.675 -1.465 -0.005) 2.225 10.133 ( -1.888 -1.859 -0.312) 2.668 10.221 ( 1.157 1.754 -0.878) 2.277 10.241 ( -0.542 2.704 -1.064) 2.956 10.303 ( 1.260 0.490 0.335) 1.393 10.333 ( -1.340 1.077 -0.175) 1.728 14.740 ( -0.238 -0.719 0.209) 0.786 14.748 ( -1.063 -0.338 0.307) 1.157 14.801 ( 0.293 0.012 -0.493) 0.573 14.816 ( -0.946 -0.067 -0.952) 1.343 14.940 ( -0.012 0.328 0.589) 0.675 14.942 ( -0.138 0.271 0.775) 0.833 14.959 ( 0.149 -0.025 0.161) 0.221 14.963 ( -0.138 0.097 0.046) 0.175 15.134 ( 0.807 -0.478 -0.030) 0.938 15.145 ( -0.139 -0.603 -0.173) 0.643 15.159 ( 0.801 -1.051 1.075) 1.704 15.174 ( -0.338 -1.495 1.129) 1.903 22.353 ( 0.142 -0.038 0.008) 0.147 22.357 ( -0.190 -0.077 0.006) 0.205 22.378 ( 0.069 -0.398 -0.011) 0.404 22.379 ( -0.055 -0.423 -0.080) 0.434 30.454 ( 4.097 9.961 -5.072) 11.905 30.558 ( -5.105 9.971 -10.318) 15.230 30.762 ( 2.028 5.848 -4.839) 7.857 30.788 ( 0.104 7.392 -1.933) 7.641 31.153 ( 2.094 4.744 6.297) 8.157 31.283 ( -10.118 8.537 16.240) 20.952 31.622 ( 11.117 -0.083 1.954) 11.288 31.874 ( -10.644 -0.682 4.752) 11.677 32.133 ( 9.890 -0.484 3.856) 10.626 32.371 ( -10.532 1.031 1.987) 10.767 33.610 ( 11.470 -24.314 -6.152) 27.578 33.773 ( -4.238 -20.492 -7.243) 22.143 ======================= Grid point 60 (25/60) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.000 6.458 2.363) 6.877 1.016 ( 0.000 11.360 3.837) 11.991 1.071 ( 0.000 5.563 9.829) 11.294 1.104 ( 0.000 -2.221 -5.712) 6.129 1.218 ( 0.000 1.570 1.946) 2.500 1.294 ( 0.000 5.961 -2.143) 6.335 1.425 ( 0.000 -0.759 8.050) 8.086 1.547 ( 0.000 7.160 3.905) 8.156 1.628 ( 0.000 -1.857 -1.761) 2.560 1.648 ( 0.000 -0.281 -0.140) 0.314 1.772 ( 0.000 -2.775 3.260) 4.281 1.808 ( 0.000 -1.527 3.236) 3.578 1.904 ( 0.000 0.281 5.602) 5.609 2.022 ( 0.000 -0.013 1.116) 1.116 2.118 ( 0.000 -4.220 -1.815) 4.594 2.206 ( 0.000 5.236 -5.720) 7.755 2.332 ( 0.000 4.162 1.148) 4.317 2.343 ( 0.000 -4.451 1.347) 4.650 2.365 ( 0.000 3.929 -2.046) 4.430 2.377 ( 0.000 1.394 3.925) 4.165 2.621 ( 0.000 -0.777 -1.605) 1.783 2.672 ( 0.000 -0.734 -2.722) 2.819 2.711 ( 0.000 -1.138 -0.080) 1.141 2.852 ( 0.000 -5.348 -0.202) 5.352 2.951 ( 0.000 0.963 -2.748) 2.912 2.953 ( 0.000 4.942 -2.658) 5.611 3.087 ( 0.000 0.930 1.896) 2.112 3.135 ( 0.000 2.258 -0.564) 2.327 3.224 ( 0.000 3.453 -0.254) 3.462 3.349 ( 0.000 7.147 1.220) 7.251 3.350 ( 0.000 -4.575 -2.101) 5.034 3.410 ( 0.000 4.554 1.107) 4.687 3.480 ( 0.000 0.391 2.373) 2.405 3.522 ( 0.000 -0.826 -1.197) 1.454 3.557 ( 0.000 -4.805 -1.290) 4.975 3.717 ( 0.000 -10.792 -0.041) 10.792 10.008 ( 0.000 -0.273 -0.099) 0.290 10.020 ( 0.000 -0.474 -0.435) 0.644 10.062 ( 0.000 0.202 0.129) 0.240 10.140 ( 0.000 -1.672 -0.232) 1.688 10.186 ( 0.000 -0.360 -0.538) 0.648 10.220 ( 0.000 -0.691 -0.420) 0.809 10.346 ( 0.000 3.093 -0.008) 3.093 10.400 ( 0.000 1.351 -0.552) 1.459 14.758 ( 0.000 0.188 0.008) 0.188 14.780 ( 0.000 0.059 -0.597) 0.600 14.851 ( 0.000 0.071 -0.451) 0.456 14.853 ( 0.000 0.221 0.709) 0.742 14.947 ( 0.000 -0.538 0.160) 0.561 14.948 ( 0.000 0.032 0.740) 0.741 14.963 ( 0.000 0.490 0.157) 0.514 14.966 ( 0.000 0.182 -0.260) 0.317 15.114 ( 0.000 -0.062 -0.023) 0.066 15.119 ( 0.000 0.135 0.106) 0.172 15.125 ( 0.000 -0.427 0.492) 0.652 15.141 ( 0.000 -1.243 0.019) 1.243 22.351 ( 0.000 0.100 -0.078) 0.126 22.360 ( 0.000 -0.078 0.022) 0.081 22.369 ( 0.000 -0.299 0.142) 0.331 22.371 ( 0.000 -0.428 -0.101) 0.440 30.515 ( 0.000 6.690 -4.366) 7.989 30.738 ( 0.000 0.105 -5.686) 5.687 30.835 ( 0.000 5.725 5.237) 7.759 30.864 ( 0.000 7.317 -15.605) 17.236 31.204 ( 0.000 -2.763 4.153) 4.988 31.354 ( 0.000 0.916 -16.408) 16.434 31.773 ( 0.000 2.242 2.654) 3.474 32.053 ( 0.000 -3.876 0.455) 3.902 32.151 ( 0.000 0.521 18.680) 18.687 32.611 ( 0.000 -7.463 13.505) 15.429 32.744 ( 0.000 5.827 2.195) 6.227 33.498 ( 0.000 -17.078 -5.876) 18.060 ======================= Grid point 61 (26/60) ======================= q-point: ( 0.20 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 6.744 5.908 3.746) 9.717 1.021 ( 0.734 10.319 5.963) 11.941 1.057 ( -2.578 3.425 -0.031) 4.287 1.141 ( 1.667 0.943 7.537) 7.776 1.237 ( 3.994 1.269 -1.622) 4.494 1.322 ( 2.289 1.209 3.086) 4.028 1.450 ( -0.402 -0.682 0.267) 0.835 1.480 ( -4.497 2.612 -2.805) 5.908 1.647 ( 3.769 2.598 3.415) 5.711 1.687 ( -2.182 -2.440 8.263) 8.888 1.743 ( 3.789 -0.726 -0.002) 3.858 1.868 ( 1.166 1.942 3.356) 4.049 1.883 ( 0.447 -1.964 0.263) 2.031 2.004 ( -1.062 1.448 2.132) 2.787 2.072 ( -3.468 -2.276 -1.049) 4.279 2.178 ( -2.564 5.817 -2.102) 6.695 2.239 ( -5.766 3.338 -0.833) 6.714 2.283 ( -6.167 -0.065 5.766) 8.443 2.367 ( 0.340 4.960 -2.749) 5.682 2.409 ( 1.039 -3.305 1.053) 3.621 2.681 ( 3.631 -0.551 -1.719) 4.056 2.727 ( 5.556 -2.197 -2.756) 6.580 2.745 ( 3.088 -1.806 -1.761) 3.987 2.868 ( 1.081 -2.986 -0.422) 3.203 2.962 ( 0.940 4.392 -3.568) 5.736 2.977 ( 2.200 -0.815 -2.125) 3.165 3.076 ( -1.076 0.062 2.183) 2.434 3.135 ( 0.258 3.396 0.250) 3.415 3.220 ( -0.444 3.756 -0.451) 3.809 3.293 ( -3.433 7.059 1.618) 8.014 3.335 ( -2.869 3.281 -2.415) 4.983 3.432 ( 2.924 -1.837 0.549) 3.497 3.493 ( 0.528 0.649 0.829) 1.178 3.543 ( 0.561 -2.745 -0.581) 2.861 3.576 ( 1.443 -5.014 -0.542) 5.246 3.647 ( -5.290 -10.159 0.352) 11.459 10.011 ( 0.270 -0.161 -0.114) 0.334 10.028 ( 0.620 -0.459 -0.579) 0.965 10.057 ( -0.263 -0.113 0.302) 0.416 10.128 ( -1.182 -2.070 -0.374) 2.413 10.204 ( 1.840 0.527 -0.457) 1.968 10.245 ( 1.861 -0.462 -0.639) 2.021 10.336 ( -0.891 2.771 -0.013) 2.911 10.387 ( -1.160 1.156 -0.537) 1.724 14.748 ( -0.727 0.249 0.109) 0.776 14.777 ( -0.405 0.099 -0.668) 0.788 14.823 ( -2.183 0.317 0.901) 2.383 14.837 ( -1.104 -0.093 -0.439) 1.191 14.944 ( -0.087 -0.104 0.228) 0.265 14.952 ( 0.158 -0.080 0.408) 0.445 14.956 ( -0.317 0.387 0.355) 0.614 14.968 ( -0.074 0.144 -0.098) 0.189 15.115 ( 0.427 0.168 0.128) 0.477 15.126 ( 0.422 -0.523 0.352) 0.758 15.135 ( 0.445 -0.495 -0.045) 0.667 15.146 ( 0.329 -1.135 0.288) 1.216 22.352 ( 0.053 0.097 -0.068) 0.130 22.359 ( -0.104 -0.042 0.016) 0.114 22.369 ( 0.008 -0.326 0.098) 0.340 22.371 ( -0.027 -0.440 -0.104) 0.453 30.543 ( 2.467 6.691 -5.494) 9.002 30.760 ( 1.617 1.225 -5.157) 5.542 30.802 ( -2.411 5.054 -11.303) 12.614 30.898 ( 2.281 6.681 -1.454) 7.208 31.200 ( 0.168 0.244 0.499) 0.580 31.407 ( 5.050 -1.069 -5.763) 7.737 31.746 ( -7.546 5.475 7.572) 12.011 31.979 ( 1.224 -0.112 6.279) 6.398 32.071 ( -5.930 3.244 14.866) 16.330 32.631 ( -5.044 4.656 -0.790) 6.910 32.856 ( 12.645 -15.207 5.528) 20.536 33.465 ( -3.176 -18.306 -5.652) 19.420 ======================= Grid point 62 (27/60) ======================= q-point: ( 0.40 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 8.456 4.758 5.622) 11.213 1.020 ( 0.058 6.078 1.848) 6.353 1.037 ( 0.232 9.154 5.251) 10.556 1.114 ( -5.066 1.226 7.437) 9.081 1.299 ( 0.306 -5.089 3.960) 6.456 1.328 ( -3.206 -2.108 0.185) 3.841 1.396 ( 4.858 0.795 -2.030) 5.325 1.503 ( -3.527 -0.437 1.082) 3.715 1.638 ( 5.143 0.864 0.872) 5.288 1.740 ( -1.370 -1.218 4.620) 4.970 1.822 ( 3.157 -1.309 2.665) 4.334 1.887 ( 5.101 4.983 -0.402) 7.142 1.935 ( -2.670 7.087 -1.569) 7.734 1.964 ( -0.639 -7.331 2.892) 7.907 2.041 ( 2.246 5.574 -0.203) 6.013 2.090 ( -4.528 3.529 4.435) 7.254 2.100 ( -5.046 4.712 0.182) 6.906 2.157 ( -5.010 1.216 1.508) 5.372 2.378 ( 0.779 0.849 -0.566) 1.283 2.401 ( -1.155 -1.277 0.798) 1.898 2.752 ( 2.706 0.319 -2.640) 3.794 2.783 ( 0.394 -1.108 -4.736) 4.880 2.881 ( 4.544 -0.582 -2.489) 5.214 2.900 ( 2.077 -1.203 -0.779) 2.523 2.974 ( 0.819 0.789 -1.691) 2.038 3.025 ( -2.189 -0.325 0.900) 2.389 3.078 ( 5.435 -3.329 -3.607) 7.324 3.150 ( 0.646 5.079 2.046) 5.514 3.193 ( -1.890 5.862 1.920) 6.451 3.223 ( -4.083 3.218 -2.748) 5.880 3.291 ( 1.735 5.514 -0.102) 5.782 3.412 ( -7.638 -1.428 0.772) 7.809 3.501 ( 2.518 -2.447 0.036) 3.512 3.531 ( -0.500 -1.547 0.737) 1.785 3.596 ( 0.328 -7.576 -0.550) 7.603 3.599 ( 0.306 -6.864 -0.140) 6.872 10.021 ( 0.569 0.023 -0.183) 0.598 10.033 ( -0.403 0.148 -0.459) 0.628 10.064 ( 1.109 -1.298 0.144) 1.714 10.096 ( -1.583 -1.809 -0.235) 2.415 10.254 ( 2.315 1.427 -0.682) 2.804 10.285 ( 0.800 1.307 -1.206) 1.950 10.315 ( -0.167 0.948 0.272) 1.000 10.351 ( -2.027 0.587 -0.416) 2.151 14.737 ( -0.060 0.454 0.298) 0.546 14.752 ( -1.425 0.727 0.227) 1.616 14.798 ( 0.053 -0.433 -0.035) 0.437 14.811 ( -1.059 -0.412 -0.386) 1.200 14.944 ( 0.107 0.151 0.267) 0.325 14.948 ( -0.247 0.356 0.304) 0.529 14.958 ( 0.279 -0.088 0.354) 0.459 14.964 ( -0.241 0.012 0.132) 0.275 15.127 ( 0.543 -0.203 0.075) 0.584 15.133 ( 0.070 -0.503 0.149) 0.530 15.142 ( 0.357 -0.713 0.273) 0.843 15.149 ( -0.120 -0.984 0.466) 1.096 22.353 ( 0.112 0.079 -0.040) 0.142 22.356 ( -0.143 0.027 -0.007) 0.146 22.370 ( 0.024 -0.388 -0.001) 0.389 22.370 ( -0.037 -0.436 -0.081) 0.445 30.616 ( 3.998 6.532 -8.196) 11.217 30.709 ( -4.273 6.158 -10.182) 12.643 30.838 ( 3.723 1.197 -8.847) 9.673 30.909 ( -1.920 3.401 -6.135) 7.272 31.266 ( 6.750 6.662 8.297) 12.601 31.467 ( -8.963 8.560 14.888) 19.371 31.611 ( 7.259 -0.961 3.605) 8.162 31.840 ( -11.049 -2.743 11.705) 16.328 32.190 ( 11.605 6.927 1.359) 13.583 32.447 ( -10.833 6.823 0.106) 12.803 33.140 ( 11.806 -22.234 -2.257) 25.275 33.351 ( -7.338 -21.034 -4.895) 22.809 ======================= Grid point 65 (28/60) ======================= q-point: ( 0.00 0.44 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.000 6.635 -2.532) 7.102 0.954 ( 0.000 -6.899 -3.888) 7.919 1.189 ( 0.000 5.704 11.582) 12.910 1.225 ( 0.000 3.920 -0.857) 4.013 1.306 ( 0.000 2.859 7.751) 8.262 1.336 ( 0.000 -1.176 -0.122) 1.182 1.429 ( 0.000 4.098 5.980) 7.250 1.535 ( 0.000 -3.853 -3.941) 5.511 1.607 ( 0.000 1.064 -0.418) 1.143 1.681 ( 0.000 -1.778 3.199) 3.660 1.726 ( 0.000 -3.220 3.456) 4.723 1.734 ( 0.000 -1.224 2.200) 2.517 1.990 ( 0.000 3.402 0.246) 3.411 2.014 ( 0.000 -0.776 -1.217) 1.443 2.077 ( 0.000 4.055 5.673) 6.973 2.228 ( 0.000 -7.808 4.467) 8.995 2.239 ( 0.000 -0.204 -1.596) 1.609 2.254 ( 0.000 -2.742 1.410) 3.083 2.485 ( 0.000 8.240 -2.240) 8.539 2.562 ( 0.000 4.478 -3.641) 5.772 2.638 ( 0.000 1.807 -2.188) 2.838 2.638 ( 0.000 -2.017 -1.661) 2.613 2.688 ( 0.000 -0.879 0.917) 1.270 2.743 ( 0.000 -5.127 0.746) 5.181 2.999 ( 0.000 3.106 -3.591) 4.748 3.026 ( 0.000 1.239 -3.851) 4.045 3.119 ( 0.000 2.736 0.908) 2.883 3.199 ( 0.000 -1.264 1.486) 1.951 3.251 ( 0.000 2.780 1.346) 3.088 3.327 ( 0.000 6.358 -2.938) 7.004 3.416 ( 0.000 -7.884 0.966) 7.943 3.461 ( 0.000 2.998 1.247) 3.247 3.480 ( 0.000 -7.803 -2.067) 8.072 3.480 ( 0.000 1.832 0.914) 2.048 3.500 ( 0.000 0.921 1.077) 1.417 3.533 ( 0.000 -3.398 -0.002) 3.398 10.007 ( 0.000 0.079 -0.012) 0.080 10.011 ( 0.000 -0.371 -0.091) 0.382 10.074 ( 0.000 1.030 -0.294) 1.071 10.102 ( 0.000 -1.815 -0.460) 1.872 10.191 ( 0.000 0.581 -0.151) 0.600 10.205 ( 0.000 -0.789 -0.176) 0.809 10.396 ( 0.000 1.758 -0.392) 1.802 10.414 ( 0.000 -0.021 -0.548) 0.549 14.767 ( 0.000 0.582 -0.059) 0.585 14.777 ( 0.000 -0.351 -0.321) 0.476 14.853 ( 0.000 0.109 0.162) 0.195 14.855 ( 0.000 -0.056 0.675) 0.678 14.942 ( 0.000 0.063 -0.236) 0.244 14.946 ( 0.000 -0.227 0.068) 0.237 14.969 ( 0.000 0.112 -0.147) 0.185 14.969 ( 0.000 0.133 -0.006) 0.133 15.113 ( 0.000 0.052 0.093) 0.107 15.119 ( 0.000 -0.333 0.009) 0.334 15.121 ( 0.000 -0.010 0.269) 0.269 15.123 ( 0.000 -0.341 0.231) 0.412 22.354 ( 0.000 0.220 -0.133) 0.258 22.359 ( 0.000 -0.149 -0.069) 0.164 22.365 ( 0.000 -0.188 0.043) 0.193 22.365 ( 0.000 -0.145 0.156) 0.213 30.628 ( 0.000 4.842 -6.347) 7.983 30.708 ( 0.000 -2.985 -6.917) 7.534 30.943 ( 0.000 4.538 4.349) 6.285 30.978 ( 0.000 2.432 -7.335) 7.727 31.179 ( 0.000 2.024 -2.274) 3.045 31.286 ( 0.000 -6.438 -15.719) 16.987 31.845 ( 0.000 4.705 2.955) 5.556 31.950 ( 0.000 -5.546 2.773) 6.201 32.261 ( 0.000 8.710 17.960) 19.960 32.446 ( 0.000 -9.134 14.880) 17.459 32.913 ( 0.000 10.987 -1.248) 11.058 33.174 ( 0.000 -15.020 -3.771) 15.486 ======================= Grid point 66 (29/60) ======================= q-point: ( 0.20 0.44 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 5.676 5.836 -0.503) 8.157 0.994 ( 3.150 -4.702 -1.659) 5.898 1.198 ( 0.260 3.879 10.426) 11.127 1.222 ( -2.041 2.677 5.199) 6.194 1.261 ( 2.465 3.033 -1.173) 4.080 1.352 ( -3.925 -5.611 2.307) 7.226 1.404 ( -1.191 7.360 5.617) 9.335 1.531 ( -3.839 -0.557 -1.539) 4.174 1.618 ( 5.020 -2.602 1.284) 5.798 1.647 ( -1.622 -2.951 0.081) 3.368 1.742 ( 1.896 1.169 4.595) 5.106 1.796 ( 2.607 -4.152 3.935) 6.286 1.967 ( -0.592 5.516 -0.134) 5.550 2.044 ( 0.181 -1.752 -2.396) 2.974 2.069 ( 1.031 5.602 4.785) 7.440 2.190 ( -2.108 -4.668 4.510) 6.825 2.225 ( -1.636 -0.108 1.222) 2.045 2.275 ( 1.057 -3.389 -1.506) 3.856 2.443 ( -3.235 6.707 -2.100) 7.737 2.497 ( -4.290 3.324 -4.652) 7.148 2.673 ( 3.331 -1.715 -1.391) 3.997 2.694 ( 3.000 -1.537 -3.107) 4.584 2.709 ( 2.481 2.068 1.240) 3.460 2.792 ( 3.579 -4.316 1.359) 5.770 2.995 ( -0.332 2.401 -3.044) 3.891 3.024 ( -0.192 0.694 -4.279) 4.339 3.093 ( -2.454 2.320 0.478) 3.411 3.194 ( -1.173 -4.778 0.408) 4.937 3.260 ( 0.580 3.866 1.209) 4.092 3.326 ( 0.471 4.283 -2.309) 4.889 3.420 ( -1.970 3.741 0.230) 4.234 3.429 ( -0.488 -6.163 1.830) 6.447 3.466 ( 0.053 -1.406 -0.768) 1.603 3.483 ( -0.093 -0.181 0.010) 0.204 3.508 ( -0.310 -1.572 0.737) 1.764 3.526 ( -0.216 -2.439 0.749) 2.561 10.011 ( 0.433 0.191 -0.029) 0.474 10.018 ( 0.614 -0.484 -0.121) 0.791 10.065 ( -0.716 0.839 -0.183) 1.118 10.090 ( -0.999 -1.648 -0.360) 1.961 10.217 ( 2.251 0.722 -0.293) 2.382 10.232 ( 2.229 -0.734 -0.341) 2.371 10.382 ( -1.324 1.613 -0.425) 2.130 10.398 ( -1.402 -0.075 -0.562) 1.513 14.760 ( -0.492 0.799 0.056) 0.940 14.774 ( -0.227 -0.480 -0.289) 0.604 14.828 ( -2.113 0.273 0.692) 2.240 14.834 ( -1.545 -0.264 0.172) 1.577 14.944 ( 0.145 0.158 -0.186) 0.284 14.949 ( 0.205 -0.249 0.078) 0.332 14.964 ( -0.346 0.346 0.036) 0.491 14.968 ( -0.212 -0.119 -0.044) 0.247 15.118 ( 0.391 0.071 0.078) 0.405 15.122 ( 0.286 0.123 0.180) 0.359 15.124 ( 0.287 -0.423 0.081) 0.518 15.130 ( 0.361 -0.492 0.197) 0.641 22.355 ( 0.048 0.218 -0.120) 0.253 22.359 ( -0.006 -0.073 -0.046) 0.087 22.364 ( -0.067 -0.224 -0.000) 0.234 22.364 ( -0.049 -0.182 0.114) 0.221 30.656 ( 2.442 4.847 -7.351) 9.138 30.736 ( 2.517 -2.986 -7.829) 8.749 30.909 ( -3.058 5.003 -6.213) 8.543 30.972 ( -1.241 -0.230 -4.434) 4.610 31.230 ( 5.033 3.920 0.392) 6.391 31.336 ( 5.235 -5.489 -5.585) 9.420 31.843 ( -3.513 4.421 8.304) 10.042 31.924 ( -2.802 -3.652 9.813) 10.839 32.250 ( 1.500 12.006 10.356) 15.926 32.511 ( 6.363 -13.592 6.175) 16.229 32.848 ( -5.785 10.841 -0.637) 12.304 33.120 ( -4.968 -15.883 -3.568) 17.020 ======================= Grid point 67 (30/60) ======================= q-point: ( 0.40 0.44 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 6.528 4.000 4.150) 8.709 1.089 ( 5.920 -0.045 1.451) 6.096 1.157 ( -4.281 2.613 6.681) 8.354 1.218 ( -0.919 -2.281 5.802) 6.301 1.248 ( -3.048 6.895 1.645) 7.716 1.287 ( -2.802 4.109 3.880) 6.308 1.375 ( 2.420 -4.039 0.571) 4.743 1.452 ( -3.689 -5.568 0.911) 6.741 1.661 ( 2.690 1.924 1.106) 3.487 1.708 ( 1.212 -1.054 5.190) 5.433 1.749 ( 0.365 -2.625 2.297) 3.507 1.809 ( -2.211 -6.389 4.663) 8.213 2.005 ( 3.929 5.467 -0.387) 6.743 2.046 ( 1.258 3.193 -0.723) 3.508 2.108 ( -0.065 0.420 1.151) 1.227 2.138 ( -3.137 -0.757 2.747) 4.238 2.206 ( 2.171 7.515 0.324) 7.829 2.275 ( -1.649 5.313 -4.849) 7.379 2.373 ( -1.909 -1.131 0.166) 2.225 2.401 ( -3.756 -0.071 -3.184) 4.924 2.746 ( 2.510 -0.783 -2.042) 3.329 2.764 ( 1.380 2.430 -0.035) 2.795 2.798 ( 6.028 -4.978 -0.597) 7.840 2.857 ( 1.367 -4.695 0.599) 4.927 2.988 ( -0.072 1.375 -2.103) 2.514 3.021 ( -2.064 0.498 -2.603) 3.359 3.028 ( -0.093 -1.082 -2.807) 3.010 3.107 ( -5.725 -7.755 -2.549) 9.970 3.290 ( 2.253 6.921 1.882) 7.518 3.339 ( -1.144 6.175 0.029) 6.280 3.382 ( 0.778 2.390 -0.152) 2.518 3.423 ( -1.338 -0.269 -0.493) 1.451 3.462 ( 0.438 0.857 1.520) 1.799 3.484 ( -0.855 -3.304 1.000) 3.556 3.503 ( 0.843 -3.010 0.079) 3.126 3.520 ( -0.514 -2.603 0.606) 2.722 10.025 ( 0.788 0.437 -0.087) 0.905 10.036 ( 0.748 -0.320 -0.285) 0.862 10.047 ( -0.614 0.090 0.032) 0.622 10.064 ( -1.230 -1.308 -0.202) 1.807 10.278 ( 2.973 0.959 -0.510) 3.165 10.291 ( 2.921 -0.363 -0.556) 2.996 10.340 ( -2.403 1.172 -0.456) 2.712 10.354 ( -2.527 -0.260 -0.552) 2.600 14.755 ( 0.235 1.169 0.285) 1.226 14.770 ( -0.457 0.516 -0.028) 0.690 14.785 ( -0.946 -0.420 0.518) 1.157 14.798 ( -1.416 -0.908 0.128) 1.686 14.949 ( 0.274 0.293 -0.049) 0.404 14.955 ( 0.301 -0.243 0.059) 0.391 14.956 ( -0.336 0.344 0.089) 0.489 14.962 ( -0.332 -0.236 0.060) 0.412 15.126 ( 0.304 0.044 0.069) 0.314 15.128 ( 0.156 0.019 0.121) 0.198 15.131 ( 0.276 -0.391 0.124) 0.494 15.134 ( -0.008 -0.503 0.154) 0.526 22.356 ( 0.085 0.211 -0.070) 0.238 22.358 ( -0.052 0.134 -0.011) 0.144 22.363 ( -0.028 -0.328 -0.062) 0.335 22.363 ( -0.051 -0.279 0.011) 0.284 30.729 ( 4.002 4.992 -9.304) 11.292 30.811 ( 3.263 -1.895 -8.895) 9.662 30.825 ( -3.415 3.957 -10.787) 11.986 30.909 ( -4.109 -2.858 -9.306) 10.567 31.406 ( 10.495 6.761 8.678) 15.205 31.516 ( 10.218 -3.720 7.309) 13.102 31.663 ( -10.797 6.068 12.626) 17.687 31.770 ( -10.629 -4.382 13.377) 17.639 32.403 ( 10.896 13.859 0.668) 17.642 32.637 ( -6.638 9.682 -2.546) 12.012 32.742 ( 7.100 -15.251 0.731) 16.838 32.960 ( -9.359 -17.833 -2.937) 20.352 ======================= Grid point 90 (31/60) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 0.000 0.000 8.443) 8.443 0.632 ( 0.000 0.000 14.280) 14.280 0.780 ( 0.000 0.000 -5.823) 5.823 0.896 ( 0.000 0.000 5.620) 5.620 1.150 ( 0.000 0.000 4.207) 4.207 1.312 ( 0.000 0.000 20.405) 20.405 1.436 ( 0.000 0.000 -3.792) 3.792 1.445 ( 0.000 0.000 4.745) 4.745 1.450 ( 0.000 0.000 -0.349) 0.349 1.562 ( 0.000 0.000 -0.861) 0.861 1.695 ( 0.000 0.000 4.159) 4.159 1.702 ( 0.000 0.000 -1.235) 1.235 1.851 ( 0.000 0.000 0.195) 0.195 2.132 ( 0.000 0.000 8.638) 8.638 2.154 ( 0.000 0.000 3.546) 3.546 2.302 ( 0.000 0.000 1.971) 1.971 2.307 ( 0.000 0.000 3.917) 3.917 2.440 ( 0.000 0.000 9.979) 9.979 2.559 ( 0.000 0.000 -4.533) 4.533 2.567 ( 0.000 0.000 -1.668) 1.668 2.570 ( 0.000 0.000 -4.254) 4.254 2.697 ( 0.000 0.000 -5.463) 5.463 2.748 ( 0.000 0.000 -1.544) 1.544 2.761 ( 0.000 0.000 -0.801) 0.801 2.952 ( 0.000 0.000 3.634) 3.634 2.970 ( 0.000 0.000 -6.401) 6.401 3.028 ( 0.000 0.000 1.648) 1.648 3.098 ( 0.000 0.000 1.656) 1.656 3.102 ( 0.000 0.000 -0.994) 0.994 3.132 ( 0.000 0.000 1.459) 1.459 3.177 ( 0.000 0.000 -0.715) 0.715 3.376 ( 0.000 0.000 -3.704) 3.704 3.397 ( 0.000 0.000 0.398) 0.398 3.561 ( 0.000 0.000 -6.469) 6.469 3.654 ( 0.000 0.000 1.796) 1.796 4.045 ( 0.000 0.000 -9.041) 9.041 10.020 ( 0.000 0.000 -0.507) 0.507 10.036 ( 0.000 0.000 -0.829) 0.829 10.108 ( 0.000 0.000 1.905) 1.905 10.145 ( 0.000 0.000 -0.255) 0.255 10.152 ( 0.000 0.000 -0.589) 0.589 10.241 ( 0.000 0.000 -1.921) 1.921 10.284 ( 0.000 0.000 0.929) 0.929 10.317 ( 0.000 0.000 -0.151) 0.151 14.778 ( 0.000 0.000 0.639) 0.639 14.790 ( 0.000 0.000 0.404) 0.404 14.822 ( 0.000 0.000 -0.629) 0.629 14.828 ( 0.000 0.000 -1.087) 1.087 14.947 ( 0.000 0.000 -0.555) 0.555 14.950 ( 0.000 0.000 -0.525) 0.525 14.952 ( 0.000 0.000 0.831) 0.831 14.964 ( 0.000 0.000 0.692) 0.692 15.112 ( 0.000 0.000 0.027) 0.027 15.114 ( 0.000 0.000 0.193) 0.193 15.171 ( 0.000 0.000 0.691) 0.691 15.195 ( 0.000 0.000 -0.373) 0.373 22.355 ( 0.000 0.000 0.212) 0.212 22.367 ( 0.000 0.000 -0.090) 0.090 22.386 ( 0.000 0.000 0.070) 0.070 22.388 ( 0.000 0.000 -0.082) 0.082 30.195 ( 0.000 0.000 3.737) 3.737 30.196 ( 0.000 0.000 3.708) 3.708 30.548 ( 0.000 0.000 -3.681) 3.681 30.555 ( 0.000 0.000 -3.872) 3.872 31.155 ( 0.000 0.000 3.352) 3.352 31.264 ( 0.000 0.000 0.570) 0.570 31.797 ( 0.000 0.000 -0.224) 0.224 31.957 ( 0.000 0.000 -5.642) 5.642 32.633 ( 0.000 0.000 11.337) 11.337 32.925 ( 0.000 0.000 13.569) 13.569 33.178 ( 0.000 0.000 -5.704) 5.704 33.929 ( 0.000 0.000 -15.992) 15.992 ======================= Grid point 91 (32/60) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 10.465 0.000 5.691) 11.912 0.797 ( 11.541 0.000 11.706) 16.438 0.833 ( 4.334 0.000 -4.892) 6.536 1.000 ( 9.955 0.000 4.607) 10.969 1.100 ( -4.224 0.000 3.321) 5.373 1.291 ( -6.775 0.000 -0.765) 6.818 1.388 ( 6.550 0.000 12.956) 14.518 1.431 ( -4.838 0.000 2.268) 5.343 1.581 ( 5.651 0.000 2.029) 6.004 1.609 ( 3.963 0.000 -0.320) 3.976 1.667 ( 4.045 0.000 4.236) 5.857 1.812 ( 1.713 0.000 -6.317) 6.545 1.850 ( 2.239 0.000 6.120) 6.516 1.983 ( -8.752 0.000 3.151) 9.302 2.118 ( -4.330 0.000 6.583) 7.879 2.264 ( -3.080 0.000 2.608) 4.036 2.277 ( -2.575 0.000 2.215) 3.397 2.452 ( 0.511 0.000 6.861) 6.880 2.547 ( -0.947 0.000 -3.962) 4.074 2.561 ( -0.488 0.000 -4.713) 4.738 2.630 ( 2.992 0.000 7.627) 8.193 2.706 ( -1.100 0.000 -5.138) 5.254 2.726 ( 0.100 0.000 0.234) 0.255 2.819 ( 2.215 0.000 -2.108) 3.058 2.848 ( -11.158 0.000 1.584) 11.270 2.928 ( -1.588 0.000 -0.954) 1.852 2.984 ( -1.563 0.000 -5.615) 5.829 2.995 ( -1.758 0.000 2.236) 2.844 3.087 ( -1.456 0.000 0.296) 1.486 3.147 ( 1.752 0.000 1.687) 2.432 3.199 ( 1.152 0.000 -0.059) 1.153 3.303 ( -10.952 0.000 1.684) 11.081 3.418 ( 2.661 0.000 0.453) 2.700 3.519 ( 3.165 0.000 -4.800) 5.750 3.809 ( 8.205 0.000 -2.667) 8.627 4.116 ( 3.251 0.000 -12.248) 12.672 10.021 ( 0.098 0.000 -0.379) 0.391 10.040 ( 0.116 0.000 -0.557) 0.569 10.105 ( 0.088 0.000 1.240) 1.243 10.146 ( 0.093 0.000 -0.267) 0.283 10.152 ( 0.000 0.000 -0.542) 0.542 10.220 ( -1.732 0.000 -1.822) 2.514 10.287 ( 0.262 0.000 0.807) 0.849 10.314 ( -0.282 0.000 -0.069) 0.290 14.780 ( 0.105 0.000 0.619) 0.628 14.789 ( -0.092 0.000 0.429) 0.439 14.800 ( -1.268 0.000 -0.157) 1.278 14.813 ( -1.163 0.000 -1.121) 1.616 14.947 ( -0.406 0.000 0.588) 0.715 14.947 ( -0.006 0.000 -0.555) 0.555 14.949 ( -0.051 0.000 -0.531) 0.533 14.957 ( -0.669 0.000 0.457) 0.810 15.120 ( 1.094 0.000 -0.026) 1.094 15.140 ( 0.913 0.000 -0.592) 1.088 15.189 ( 1.761 0.000 1.244) 2.156 15.228 ( 2.233 0.000 -0.016) 2.233 22.355 ( 0.056 0.000 0.192) 0.200 22.365 ( -0.142 0.000 -0.046) 0.149 22.386 ( 0.016 0.000 0.039) 0.042 22.388 ( -0.005 0.000 -0.085) 0.086 30.195 ( 0.000 0.000 3.725) 3.725 30.196 ( -0.012 0.000 3.704) 3.704 30.548 ( 0.025 0.000 -3.689) 3.689 30.554 ( -0.091 0.000 -3.844) 3.845 31.151 ( 0.750 0.000 5.149) 5.203 31.359 ( 6.543 0.000 -0.668) 6.577 31.725 ( -13.677 0.000 8.467) 16.086 31.853 ( 2.626 0.000 -1.294) 2.928 32.448 ( -10.667 0.000 13.291) 17.042 32.671 ( -9.423 0.000 4.691) 10.526 33.660 ( 20.705 0.000 -13.343) 24.631 33.966 ( 2.710 0.000 -14.768) 15.014 ======================= Grid point 92 (33/60) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.712 ( 10.795 0.000 3.449) 11.332 0.897 ( -3.356 0.000 0.707) 3.429 1.023 ( 1.717 0.000 -1.340) 2.178 1.036 ( 10.185 0.000 10.194) 14.410 1.143 ( -6.663 0.000 -1.947) 6.942 1.242 ( -5.342 0.000 4.292) 6.853 1.315 ( 11.361 0.000 5.215) 12.501 1.554 ( 2.554 0.000 1.487) 2.955 1.668 ( -5.398 0.000 3.734) 6.563 1.679 ( 3.145 0.000 2.347) 3.924 1.693 ( 2.225 0.000 1.634) 2.760 1.747 ( -3.707 0.000 -1.580) 4.029 1.867 ( 3.793 0.000 -2.036) 4.305 1.984 ( -5.332 0.000 2.728) 5.990 2.068 ( 10.990 0.000 6.358) 12.697 2.201 ( -1.722 0.000 1.298) 2.156 2.213 ( -2.517 0.000 1.170) 2.775 2.378 ( -13.694 0.000 7.945) 15.832 2.536 ( 0.105 0.000 -3.625) 3.627 2.539 ( 0.698 0.000 11.111) 11.133 2.547 ( -0.711 0.000 -3.731) 3.798 2.618 ( -3.869 0.000 11.463) 12.099 2.754 ( 2.319 0.000 0.191) 2.327 2.813 ( -2.455 0.000 -1.192) 2.729 2.873 ( 4.989 0.000 -4.573) 6.767 2.922 ( 0.639 0.000 -7.400) 7.427 2.959 ( 0.520 0.000 -3.344) 3.384 2.998 ( 1.917 0.000 1.443) 2.400 3.047 ( -2.129 0.000 0.303) 2.151 3.087 ( -8.451 0.000 2.003) 8.685 3.187 ( 1.631 0.000 1.072) 1.952 3.210 ( -0.301 0.000 0.440) 0.533 3.487 ( 3.077 0.000 -0.906) 3.208 3.537 ( -1.128 0.000 -2.933) 3.143 3.991 ( 7.635 0.000 -6.546) 10.057 4.116 ( -3.249 0.000 -10.559) 11.047 10.026 ( 0.362 0.000 -0.134) 0.386 10.036 ( -0.429 0.000 -0.028) 0.429 10.125 ( 1.744 0.000 -0.450) 1.801 10.149 ( 0.133 0.000 -0.320) 0.347 10.151 ( -0.078 0.000 -0.429) 0.436 10.173 ( -2.379 0.000 -1.408) 2.765 10.295 ( 0.448 0.000 0.504) 0.674 10.305 ( -0.459 0.000 0.168) 0.488 14.783 ( 0.165 0.000 0.565) 0.588 14.783 ( -0.240 0.000 -0.489) 0.545 14.786 ( -0.157 0.000 0.492) 0.517 14.790 ( -0.789 0.000 -0.976) 1.255 14.939 ( -0.193 0.000 0.192) 0.272 14.942 ( -0.488 0.000 0.121) 0.503 14.947 ( 0.020 0.000 -0.552) 0.552 14.948 ( -0.055 0.000 -0.543) 0.545 15.142 ( 0.696 0.000 -0.225) 0.732 15.149 ( 0.019 0.000 -0.442) 0.443 15.236 ( 1.984 0.000 1.808) 2.685 15.258 ( 0.183 0.000 1.161) 1.176 22.358 ( 0.144 0.000 0.130) 0.194 22.361 ( -0.196 0.000 0.041) 0.200 22.387 ( 0.034 0.000 -0.028) 0.044 22.388 ( -0.028 0.000 -0.076) 0.081 30.195 ( 0.013 0.000 3.706) 3.706 30.196 ( -0.020 0.000 3.699) 3.699 30.549 ( 0.076 0.000 -3.721) 3.722 30.552 ( -0.117 0.000 -3.780) 3.782 31.207 ( 4.565 0.000 8.184) 9.371 31.351 ( -7.843 0.000 8.654) 11.679 31.660 ( 8.863 0.000 3.159) 9.409 31.854 ( -5.458 0.000 -1.632) 5.696 32.327 ( 1.444 0.000 8.255) 8.381 32.466 ( -9.004 0.000 3.526) 9.670 33.950 ( 6.824 0.000 -14.765) 16.266 34.010 ( 0.456 0.000 -13.824) 13.831 ======================= Grid point 95 (34/60) ======================= q-point: ( 0.00 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 0.000 16.120 6.583) 17.412 0.702 ( 0.000 6.778 12.119) 13.886 0.855 ( 0.000 -1.915 3.931) 4.372 0.875 ( 0.000 8.127 -4.141) 9.121 1.159 ( 0.000 1.644 5.777) 6.007 1.359 ( 0.000 -3.664 -2.719) 4.563 1.384 ( 0.000 6.548 17.553) 18.735 1.503 ( 0.000 0.306 -1.716) 1.743 1.576 ( 0.000 1.055 0.147) 1.065 1.578 ( 0.000 10.569 -0.302) 10.573 1.726 ( 0.000 2.910 4.909) 5.706 1.731 ( 0.000 4.105 -0.885) 4.200 1.825 ( 0.000 -2.126 -0.920) 2.316 2.123 ( 0.000 -2.700 4.747) 5.461 2.124 ( 0.000 -0.723 7.841) 7.875 2.297 ( 0.000 -2.314 3.269) 4.006 2.308 ( 0.000 0.351 1.977) 2.008 2.406 ( 0.000 -1.078 6.804) 6.889 2.453 ( 0.000 -7.821 0.733) 7.855 2.578 ( 0.000 1.105 -2.181) 2.445 2.583 ( 0.000 -0.101 -5.164) 5.165 2.690 ( 0.000 -1.090 -4.707) 4.831 2.729 ( 0.000 -2.408 -2.594) 3.540 2.751 ( 0.000 -0.839 -2.221) 2.374 2.974 ( 0.000 -0.287 -5.000) 5.008 3.010 ( 0.000 0.518 2.429) 2.484 3.043 ( 0.000 1.432 1.357) 1.972 3.053 ( 0.000 1.600 1.534) 2.217 3.145 ( 0.000 1.786 2.194) 2.829 3.152 ( 0.000 4.540 -0.817) 4.613 3.162 ( 0.000 -0.559 0.428) 0.703 3.399 ( 0.000 0.189 0.471) 0.507 3.430 ( 0.000 3.102 -3.182) 4.444 3.575 ( 0.000 0.869 -6.247) 6.307 3.628 ( 0.000 -2.507 1.841) 3.111 3.994 ( 0.000 -4.808 -7.604) 8.996 10.017 ( 0.000 -0.284 -0.427) 0.513 10.029 ( 0.000 -0.620 -0.610) 0.870 10.098 ( 0.000 -0.857 1.711) 1.914 10.150 ( 0.000 0.424 -0.089) 0.433 10.170 ( 0.000 1.610 -0.926) 1.857 10.224 ( 0.000 -1.562 -1.900) 2.460 10.286 ( 0.000 0.339 1.045) 1.098 10.328 ( 0.000 1.040 -0.343) 1.096 14.773 ( 0.000 -0.508 0.420) 0.659 14.780 ( 0.000 -0.627 0.229) 0.667 14.830 ( 0.000 0.137 -0.863) 0.874 14.833 ( 0.000 0.704 -0.536) 0.885 14.945 ( 0.000 0.208 -0.029) 0.210 14.951 ( 0.000 0.106 -0.515) 0.526 14.967 ( 0.000 0.220 0.838) 0.866 14.969 ( 0.000 0.791 0.207) 0.818 15.112 ( 0.000 0.070 0.055) 0.089 15.115 ( 0.000 0.110 0.178) 0.209 15.165 ( 0.000 -0.591 0.669) 0.893 15.187 ( 0.000 -0.793 -0.298) 0.847 22.354 ( 0.000 -0.111 0.181) 0.212 22.365 ( 0.000 -0.164 -0.065) 0.176 22.384 ( 0.000 -0.232 0.066) 0.241 22.385 ( 0.000 -0.281 -0.092) 0.295 30.244 ( 0.000 4.456 2.659) 5.189 30.290 ( 0.000 7.714 -1.735) 7.907 30.581 ( 0.000 2.310 -3.841) 4.482 30.600 ( 0.000 4.883 -3.516) 6.017 31.162 ( 0.000 0.616 2.222) 2.306 31.272 ( 0.000 0.613 0.466) 0.770 31.795 ( 0.000 -0.133 0.481) 0.499 31.974 ( 0.000 1.627 -5.326) 5.569 32.592 ( 0.000 -3.779 12.117) 12.692 32.899 ( 0.000 -2.401 12.788) 13.011 33.092 ( 0.000 -7.104 -1.038) 7.179 33.845 ( 0.000 -8.166 -15.175) 17.232 ======================= Grid point 96 (35/60) ======================= q-point: ( 0.20 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.608 ( 5.516 11.589 6.200) 14.254 0.839 ( 8.314 2.824 10.297) 13.532 0.921 ( 4.360 6.985 -3.607) 8.990 0.960 ( 8.722 0.428 3.263) 9.322 1.154 ( -1.351 4.380 3.332) 5.667 1.360 ( 2.005 -2.236 5.446) 6.219 1.389 ( -1.687 5.709 -0.959) 6.029 1.459 ( -2.621 4.969 4.109) 6.960 1.566 ( 0.019 -2.984 2.177) 3.694 1.667 ( 4.339 4.175 0.376) 6.034 1.685 ( 3.605 3.664 5.511) 7.536 1.806 ( -0.841 -0.822 -4.213) 4.374 1.870 ( 4.871 2.503 3.096) 6.291 1.971 ( -8.121 -1.138 3.746) 9.015 2.109 ( -3.630 -0.859 5.944) 7.018 2.246 ( -5.189 -2.281 1.712) 5.921 2.277 ( -1.246 0.040 2.420) 2.722 2.415 ( 2.126 -3.510 6.297) 7.516 2.520 ( 2.477 -3.497 3.038) 5.253 2.537 ( -2.231 -1.445 -2.952) 3.973 2.598 ( -0.537 -0.434 0.806) 1.061 2.691 ( 0.002 -0.100 -1.918) 1.921 2.750 ( 1.513 -0.365 -4.122) 4.406 2.785 ( 1.232 -1.455 -2.390) 3.058 2.921 ( -5.842 3.921 1.063) 7.115 2.957 ( -1.279 0.897 -3.856) 4.161 3.020 ( -1.605 3.216 2.080) 4.152 3.025 ( -1.808 3.934 -1.233) 4.502 3.075 ( -3.381 1.107 -0.160) 3.561 3.142 ( 1.144 -0.084 1.249) 1.696 3.188 ( 0.645 -0.091 1.481) 1.618 3.394 ( -8.162 5.802 -0.055) 10.014 3.427 ( 2.705 0.878 0.573) 2.901 3.518 ( 3.006 0.036 -4.396) 5.325 3.766 ( 6.889 -4.082 -2.337) 8.342 4.030 ( 1.672 -7.993 -9.571) 12.581 10.018 ( 0.109 -0.273 -0.306) 0.425 10.033 ( 0.199 -0.561 -0.501) 0.778 10.096 ( 0.142 -0.711 1.093) 1.312 10.156 ( 0.361 0.740 -0.180) 0.843 10.170 ( -0.042 1.503 -0.940) 1.773 10.206 ( -1.470 -1.165 -1.692) 2.526 10.290 ( 0.333 0.351 0.843) 0.972 10.324 ( -0.354 0.945 -0.249) 1.039 14.770 ( -0.224 -0.808 0.387) 0.924 14.779 ( -0.118 -0.702 0.181) 0.735 14.808 ( -1.587 0.542 -0.083) 1.679 14.816 ( -1.081 0.213 -0.876) 1.408 14.942 ( -0.135 0.084 0.038) 0.164 14.949 ( -0.174 0.047 -0.428) 0.464 14.962 ( -0.311 0.516 0.417) 0.733 14.963 ( -0.446 0.673 0.315) 0.866 15.119 ( 0.993 -0.082 0.076) 0.999 15.138 ( 0.835 -0.155 -0.479) 0.975 15.181 ( 1.497 -0.789 1.171) 2.058 15.213 ( 1.814 -1.355 0.209) 2.274 22.354 ( 0.052 -0.114 0.161) 0.204 22.363 ( -0.133 -0.162 -0.040) 0.213 22.384 ( 0.007 -0.242 0.035) 0.245 22.385 ( -0.005 -0.282 -0.094) 0.298 30.247 ( 0.344 4.764 2.405) 5.347 30.285 ( -0.436 7.442 -0.997) 7.521 30.582 ( 0.108 2.508 -3.854) 4.599 30.601 ( 0.012 4.906 -3.812) 6.213 31.161 ( 1.198 1.078 4.672) 4.942 31.374 ( 7.512 1.296 -0.823) 7.667 31.749 ( -11.582 2.071 7.388) 13.893 31.870 ( 1.453 2.166 -0.463) 2.650 32.430 ( -10.204 -1.788 12.933) 16.570 32.652 ( -9.573 -1.466 4.960) 10.881 33.518 ( 19.183 -12.666 -8.017) 24.345 33.872 ( 1.877 -9.103 -13.975) 16.784 ======================= Grid point 97 (36/60) ======================= q-point: ( 0.40 0.11 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 7.965 5.240 4.150) 10.398 0.915 ( -4.023 1.135 2.600) 4.923 1.048 ( 7.886 3.564 5.018) 10.003 1.100 ( 3.984 5.044 2.082) 6.756 1.192 ( 0.657 4.792 -0.710) 4.888 1.271 ( -8.046 1.951 6.260) 10.379 1.384 ( 7.014 6.405 0.227) 9.501 1.550 ( 6.390 -0.246 2.034) 6.710 1.585 ( -1.911 -4.805 2.861) 5.909 1.684 ( -5.024 0.081 -0.207) 5.029 1.743 ( -0.550 -0.473 -0.497) 0.879 1.752 ( 0.627 3.294 -1.119) 3.535 1.878 ( 2.738 1.017 3.764) 4.765 1.962 ( -2.191 -1.149 3.368) 4.179 2.040 ( 1.302 -0.552 0.589) 1.532 2.123 ( -5.221 -5.231 3.460) 8.160 2.293 ( 4.086 4.517 4.084) 7.333 2.439 ( -4.904 1.488 3.827) 6.396 2.493 ( 1.198 -4.330 9.096) 10.145 2.547 ( -0.194 -1.729 5.688) 5.949 2.558 ( -1.862 -1.045 1.036) 2.373 2.586 ( -4.383 4.538 -1.272) 6.437 2.796 ( 1.207 2.711 -1.998) 3.578 2.823 ( 0.376 -0.047 -0.372) 0.531 2.875 ( 2.434 1.933 -2.708) 4.122 2.938 ( -0.884 1.363 -5.289) 5.533 2.977 ( -1.622 2.427 -2.294) 3.712 2.999 ( -2.837 -0.196 -2.320) 3.669 3.056 ( 3.781 3.756 1.518) 5.541 3.148 ( -3.062 1.738 0.792) 3.610 3.197 ( 1.953 0.734 1.649) 2.660 3.257 ( -3.894 5.286 0.598) 6.593 3.492 ( 2.749 0.433 -0.946) 2.939 3.536 ( -1.003 -0.080 -2.898) 3.068 3.917 ( 6.287 -7.026 -5.393) 10.862 4.020 ( -2.755 -9.089 -8.616) 12.823 10.023 ( 0.353 -0.251 -0.137) 0.455 10.031 ( -0.317 -0.340 -0.134) 0.484 10.114 ( 1.473 -0.925 -0.265) 1.759 10.151 ( -1.408 -0.759 -0.758) 1.770 10.169 ( 0.175 1.468 -0.789) 1.676 10.177 ( -0.645 1.367 -0.877) 1.748 10.300 ( 0.548 0.463 0.444) 0.844 10.313 ( -0.576 0.706 0.031) 0.911 14.766 ( -0.037 -1.169 0.332) 1.216 14.772 ( -0.521 -1.050 0.454) 1.257 14.787 ( -0.130 0.163 -0.528) 0.568 14.794 ( -0.719 0.235 -0.741) 1.059 14.941 ( 0.033 0.147 0.043) 0.157 14.944 ( -0.262 0.103 -0.100) 0.299 14.955 ( -0.133 0.685 -0.016) 0.698 14.956 ( -0.205 0.718 -0.124) 0.757 15.140 ( 0.675 -0.206 -0.148) 0.721 15.147 ( 0.014 -0.215 -0.369) 0.427 15.220 ( 1.665 -1.444 1.749) 2.814 15.238 ( 0.196 -1.795 1.257) 2.200 22.356 ( 0.133 -0.127 0.103) 0.211 22.360 ( -0.183 -0.148 0.024) 0.236 22.384 ( 0.024 -0.265 -0.032) 0.268 22.385 ( -0.025 -0.280 -0.082) 0.293 30.258 ( 0.602 5.573 1.646) 5.842 30.272 ( -0.668 6.617 0.428) 6.664 30.588 ( 0.424 3.309 -4.034) 5.234 30.597 ( -0.362 4.400 -4.112) 6.033 31.235 ( 5.598 2.831 8.543) 10.599 31.401 ( -8.424 5.051 8.749) 13.153 31.665 ( 9.105 0.559 3.477) 9.762 31.870 ( -5.709 1.765 -1.047) 6.067 32.306 ( 1.438 -2.024 8.216) 8.583 32.448 ( -9.035 -1.563 3.532) 9.826 33.808 ( 7.738 -13.357 -12.035) 19.573 33.893 ( -0.741 -11.254 -12.648) 16.946 ======================= Grid point 100 (37/60) ======================= q-point: ( 0.00 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 1.532 8.554) 8.690 0.877 ( 0.000 9.724 6.342) 11.610 0.964 ( 0.000 13.184 -0.418) 13.191 1.038 ( 0.000 7.055 -0.108) 7.056 1.224 ( 0.000 4.540 6.373) 7.825 1.285 ( 0.000 -4.274 -0.014) 4.274 1.492 ( 0.000 0.594 0.238) 0.640 1.523 ( 0.000 5.720 8.067) 9.889 1.588 ( 0.000 0.622 -1.419) 1.550 1.724 ( 0.000 0.119 -0.423) 0.440 1.796 ( 0.000 3.795 4.071) 5.566 1.843 ( 0.000 4.167 0.088) 4.168 1.857 ( 0.000 8.842 -3.485) 9.504 2.068 ( 0.000 -2.106 7.717) 7.999 2.105 ( 0.000 -1.491 5.211) 5.420 2.224 ( 0.000 -2.323 1.087) 2.565 2.274 ( 0.000 -6.917 1.611) 7.102 2.334 ( 0.000 -0.161 1.578) 1.586 2.420 ( 0.000 1.043 3.332) 3.492 2.572 ( 0.000 -3.674 3.291) 4.933 2.586 ( 0.000 0.476 -3.105) 3.142 2.619 ( 0.000 -2.321 -4.465) 5.033 2.716 ( 0.000 -1.939 -2.029) 2.807 2.750 ( 0.000 3.827 -5.809) 6.956 2.948 ( 0.000 -2.309 -1.597) 2.808 2.951 ( 0.000 -2.834 -0.240) 2.844 3.071 ( 0.000 1.547 -0.775) 1.730 3.119 ( 0.000 -0.123 1.372) 1.377 3.191 ( 0.000 2.350 3.172) 3.947 3.224 ( 0.000 7.707 1.659) 7.884 3.272 ( 0.000 6.480 -0.550) 6.504 3.401 ( 0.000 -0.186 0.311) 0.362 3.473 ( 0.000 1.436 -2.494) 2.878 3.564 ( 0.000 -3.410 2.007) 3.956 3.568 ( 0.000 -1.817 -4.747) 5.083 3.866 ( 0.000 -7.836 -5.464) 9.553 10.011 ( 0.000 -0.310 -0.256) 0.402 10.017 ( 0.000 -0.454 -0.454) 0.642 10.080 ( 0.000 -0.823 1.140) 1.406 10.158 ( 0.000 0.072 0.208) 0.220 10.186 ( 0.000 -1.887 -1.763) 2.583 10.201 ( 0.000 1.068 -1.229) 1.628 10.304 ( 0.000 1.644 0.979) 1.914 10.355 ( 0.000 1.596 -0.680) 1.735 14.762 ( 0.000 -0.406 0.189) 0.448 14.772 ( 0.000 -0.143 -0.084) 0.166 14.835 ( 0.000 0.381 -0.476) 0.610 14.846 ( 0.000 0.674 -0.304) 0.739 14.951 ( 0.000 0.233 -0.362) 0.430 14.954 ( 0.000 0.138 -0.532) 0.549 14.970 ( 0.000 0.019 0.954) 0.954 14.974 ( 0.000 -0.211 0.682) 0.714 15.114 ( 0.000 0.100 0.105) 0.145 15.118 ( 0.000 0.175 0.150) 0.231 15.150 ( 0.000 -0.849 0.590) 1.034 15.166 ( 0.000 -1.216 -0.135) 1.224 22.351 ( 0.000 -0.093 0.117) 0.149 22.362 ( 0.000 -0.104 -0.058) 0.119 22.378 ( 0.000 -0.433 -0.108) 0.447 22.378 ( 0.000 -0.334 0.057) 0.339 30.349 ( 0.000 5.538 0.186) 5.541 30.445 ( 0.000 7.268 -7.496) 10.441 30.628 ( 0.000 1.965 -4.078) 4.527 30.721 ( 0.000 6.538 -3.921) 7.624 31.175 ( 0.000 0.526 -0.276) 0.594 31.281 ( 0.000 0.169 0.911) 0.927 31.800 ( 0.000 0.946 2.336) 2.521 32.017 ( 0.000 2.431 -4.173) 4.830 32.508 ( 0.000 -3.819 14.051) 14.561 32.846 ( 0.000 -2.350 10.478) 10.739 32.950 ( 0.000 -6.653 4.081) 7.804 33.625 ( 0.000 -13.251 -12.825) 18.441 ======================= Grid point 101 (38/60) ======================= q-point: ( 0.20 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 6.379 4.189 8.924) 11.743 0.880 ( 0.857 7.929 3.444) 8.687 1.051 ( 6.799 7.844 -1.801) 10.536 1.092 ( 3.186 7.053 4.948) 9.186 1.245 ( 1.236 4.022 5.811) 7.174 1.319 ( 3.063 -1.214 -1.821) 3.765 1.453 ( 1.080 1.647 4.690) 5.086 1.520 ( -4.529 -1.179 2.888) 5.499 1.582 ( -0.209 4.110 -1.880) 4.524 1.708 ( -1.134 2.389 -5.661) 6.248 1.798 ( 2.004 5.227 8.747) 10.385 1.847 ( 0.670 4.925 -1.915) 5.327 1.924 ( 1.713 2.349 0.935) 3.054 1.944 ( -5.364 -1.128 3.380) 6.440 2.082 ( -3.093 -1.521 4.995) 6.069 2.209 ( -6.163 -2.811 -1.428) 6.922 2.252 ( -0.792 -0.081 4.832) 4.897 2.319 ( 3.909 -4.708 5.063) 7.942 2.464 ( 0.513 -1.647 1.594) 2.349 2.516 ( -2.239 -2.784 5.583) 6.629 2.614 ( -0.152 2.401 -2.077) 3.179 2.676 ( 2.259 -1.403 -3.098) 4.082 2.723 ( 3.379 -1.069 -3.820) 5.211 2.800 ( 2.945 2.732 -4.672) 6.161 2.915 ( -0.382 -2.697 -0.515) 2.772 2.970 ( 0.077 -0.173 -2.497) 2.505 3.066 ( -0.465 2.304 0.118) 2.354 3.123 ( 0.950 1.159 1.260) 1.958 3.174 ( -3.512 7.705 1.100) 8.539 3.176 ( -3.917 3.882 0.003) 5.515 3.199 ( -2.028 2.748 1.702) 3.816 3.443 ( 2.936 0.712 0.096) 3.023 3.476 ( -3.692 1.849 -1.127) 4.280 3.525 ( 2.001 0.633 -2.467) 3.239 3.663 ( 4.241 -5.869 -1.890) 7.484 3.835 ( -2.224 -10.679 -5.262) 12.111 10.012 ( 0.158 -0.266 -0.183) 0.360 10.023 ( 0.330 -0.405 -0.516) 0.734 10.080 ( 0.095 -0.858 0.827) 1.195 10.156 ( -0.987 -1.565 -0.689) 1.974 10.181 ( 0.651 0.503 -0.821) 1.163 10.213 ( 0.588 1.413 -1.371) 2.055 10.304 ( 0.022 1.173 0.864) 1.457 10.348 ( -0.649 1.362 -0.590) 1.620 14.755 ( -0.545 -0.533 0.260) 0.805 14.769 ( -0.336 -0.222 -0.119) 0.420 14.820 ( -1.888 0.617 -0.055) 1.987 14.822 ( -1.043 0.425 -0.531) 1.245 14.945 ( -0.260 0.118 -0.183) 0.339 14.950 ( -0.262 0.055 -0.420) 0.498 14.970 ( -0.029 0.227 0.753) 0.787 14.972 ( -0.138 0.137 0.634) 0.663 15.118 ( 0.711 -0.049 0.227) 0.748 15.134 ( 0.633 -0.229 -0.274) 0.727 15.161 ( 0.956 -1.124 0.917) 1.737 15.181 ( 1.079 -1.664 0.341) 2.012 22.352 ( 0.046 -0.094 0.095) 0.142 22.360 ( -0.136 -0.109 -0.048) 0.181 22.378 ( -0.007 -0.436 -0.107) 0.449 22.378 ( -0.017 -0.352 0.029) 0.353 30.358 ( 0.758 5.670 -0.437) 5.737 30.437 ( -0.814 7.116 -6.569) 9.719 30.632 ( 0.546 2.039 -4.359) 4.843 30.720 ( -0.409 6.093 -5.220) 8.034 31.192 ( 2.954 1.982 4.170) 5.481 31.398 ( 9.179 0.832 -0.329) 9.223 31.797 ( -4.726 2.894 5.731) 7.972 31.953 ( -0.846 5.893 0.951) 6.029 32.381 ( -9.545 -2.754 12.980) 16.345 32.632 ( -9.724 -0.222 4.671) 10.790 33.229 ( 13.622 -14.967 -0.363) 20.241 33.628 ( -0.143 -14.650 -11.781) 18.800 ======================= Grid point 102 (39/60) ======================= q-point: ( 0.40 0.22 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 2.955 8.579 4.544) 10.147 0.955 ( 1.070 3.389 4.692) 5.886 1.128 ( 3.535 3.340 8.058) 9.412 1.199 ( 3.321 4.293 -0.902) 5.502 1.284 ( 0.742 2.072 7.790) 8.095 1.339 ( -1.015 6.275 -1.285) 6.485 1.467 ( -0.166 -3.033 -0.997) 3.197 1.502 ( -1.056 -2.249 1.696) 3.008 1.571 ( 4.925 4.592 -0.575) 6.758 1.722 ( -7.350 3.517 1.590) 8.302 1.740 ( 4.368 3.121 -3.799) 6.577 1.853 ( -2.744 6.253 -0.759) 6.870 1.899 ( 1.893 0.561 6.704) 6.989 1.951 ( -0.784 -0.311 0.405) 0.935 2.031 ( -0.796 -0.917 1.492) 1.923 2.063 ( -4.919 -0.460 1.044) 5.050 2.293 ( 4.433 -4.312 7.407) 9.650 2.391 ( 1.160 -4.372 6.764) 8.137 2.426 ( -3.706 -3.129 3.652) 6.071 2.449 ( -2.163 -4.007 4.914) 6.699 2.634 ( 1.925 5.015 -2.239) 5.820 2.676 ( -1.647 3.109 -2.936) 4.583 2.816 ( 3.844 0.142 -0.234) 3.854 2.851 ( 0.837 2.563 -2.024) 3.371 2.937 ( 1.340 1.688 -3.571) 4.171 2.969 ( 0.053 2.625 -3.722) 4.555 3.038 ( -2.218 3.663 -1.362) 4.494 3.068 ( -3.205 5.049 -0.560) 6.007 3.120 ( 0.691 3.536 0.804) 3.691 3.163 ( -2.074 0.095 1.580) 2.609 3.219 ( 5.982 1.740 -0.003) 6.229 3.367 ( -6.407 4.333 -0.581) 7.757 3.503 ( 2.176 0.606 -0.678) 2.358 3.536 ( -0.772 0.082 -2.050) 2.192 3.743 ( 2.969 -9.320 -2.907) 10.204 3.792 ( -1.716 -12.503 -4.398) 13.365 10.018 ( 0.367 -0.195 -0.151) 0.442 10.025 ( -0.161 -0.230 -0.306) 0.415 10.092 ( 1.070 -1.246 -0.026) 1.643 10.123 ( -1.644 -1.707 -0.727) 2.479 10.204 ( 1.027 1.871 -0.775) 2.271 10.218 ( -0.198 2.345 -1.150) 2.619 10.310 ( 0.607 0.462 0.366) 0.846 10.329 ( -0.980 0.774 -0.264) 1.276 14.746 ( -0.084 -0.622 0.414) 0.751 14.755 ( -0.804 -0.415 0.378) 0.980 14.792 ( -0.333 0.308 -0.420) 0.618 14.799 ( -0.833 0.277 -0.656) 1.096 14.943 ( 0.016 0.039 -0.201) 0.205 14.945 ( -0.191 0.032 -0.283) 0.343 14.968 ( -0.024 0.488 0.558) 0.742 14.969 ( -0.093 0.475 0.461) 0.669 15.134 ( 0.606 -0.299 0.013) 0.676 15.141 ( -0.007 -0.339 -0.205) 0.396 15.186 ( 1.048 -1.840 1.371) 2.522 15.197 ( 0.138 -2.149 1.080) 2.409 22.354 ( 0.119 -0.101 0.043) 0.162 22.357 ( -0.172 -0.110 -0.013) 0.204 22.377 ( -0.012 -0.428 -0.088) 0.437 22.377 ( -0.006 -0.394 -0.036) 0.396 30.381 ( 1.284 6.024 -2.106) 6.509 30.411 ( -1.405 6.577 -4.376) 8.024 30.657 ( 1.629 2.855 -5.409) 6.329 30.696 ( -1.669 4.462 -6.192) 7.813 31.323 ( 8.772 5.996 9.639) 14.346 31.546 ( -8.538 8.979 8.537) 15.047 31.681 ( 9.822 0.933 4.787) 10.967 31.935 ( -7.885 4.856 0.871) 9.301 32.254 ( 2.889 -2.737 7.945) 8.886 32.423 ( -9.478 -0.343 2.938) 9.929 33.471 ( 8.287 -19.125 -6.935) 21.967 33.595 ( -3.243 -17.593 -9.952) 20.471 ======================= Grid point 105 (40/60) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 0.000 1.821 4.676) 5.018 1.009 ( 0.000 0.667 -4.060) 4.115 1.129 ( 0.000 1.476 7.136) 7.287 1.219 ( 0.000 11.390 3.293) 11.856 1.262 ( 0.000 6.230 2.065) 6.563 1.313 ( 0.000 3.319 5.459) 6.389 1.534 ( 0.000 -3.636 -3.591) 5.111 1.548 ( 0.000 3.928 4.253) 5.790 1.607 ( 0.000 1.077 -0.521) 1.197 1.751 ( 0.000 2.723 6.591) 7.131 1.824 ( 0.000 -4.630 2.203) 5.127 1.843 ( 0.000 0.636 1.716) 1.830 1.978 ( 0.000 -0.225 -3.339) 3.347 2.051 ( 0.000 -3.254 1.900) 3.768 2.103 ( 0.000 6.069 4.996) 7.861 2.152 ( 0.000 -3.197 0.563) 3.247 2.247 ( 0.000 1.495 -6.686) 6.851 2.381 ( 0.000 4.857 4.683) 6.747 2.390 ( 0.000 -4.733 1.153) 4.871 2.514 ( 0.000 1.174 6.947) 7.046 2.584 ( 0.000 -0.776 -1.802) 1.962 2.612 ( 0.000 0.226 -2.772) 2.781 2.706 ( 0.000 0.989 -0.493) 1.105 2.830 ( 0.000 0.900 -1.957) 2.154 2.909 ( 0.000 1.109 -1.320) 1.725 2.917 ( 0.000 -0.221 -0.828) 0.857 3.110 ( 0.000 -0.145 0.520) 0.540 3.121 ( 0.000 3.851 -1.281) 4.059 3.225 ( 0.000 1.275 1.297) 1.818 3.323 ( 0.000 -3.364 -0.462) 3.395 3.375 ( 0.000 6.511 1.236) 6.627 3.429 ( 0.000 4.263 0.734) 4.326 3.477 ( 0.000 -2.460 -4.166) 4.839 3.520 ( 0.000 -1.364 -1.245) 1.847 3.520 ( 0.000 -0.727 1.507) 1.673 3.686 ( 0.000 -10.058 -3.645) 10.698 10.006 ( 0.000 -0.122 -0.090) 0.151 10.012 ( 0.000 -0.153 -0.355) 0.386 10.067 ( 0.000 -0.398 0.509) 0.646 10.129 ( 0.000 -2.198 -0.955) 2.396 10.177 ( 0.000 0.456 -0.147) 0.479 10.208 ( 0.000 -0.176 -0.731) 0.752 10.348 ( 0.000 2.380 0.199) 2.388 10.385 ( 0.000 1.286 -0.843) 1.537 14.760 ( 0.000 0.194 0.178) 0.264 14.772 ( 0.000 0.145 -0.175) 0.227 14.844 ( 0.000 0.518 -0.167) 0.544 14.859 ( 0.000 0.532 -0.065) 0.536 14.946 ( 0.000 -0.684 -0.341) 0.765 14.955 ( 0.000 -0.102 -0.461) 0.472 14.967 ( 0.000 -0.186 0.626) 0.653 14.971 ( 0.000 0.020 0.539) 0.540 15.116 ( 0.000 0.019 0.138) 0.139 15.121 ( 0.000 0.097 0.104) 0.142 15.135 ( 0.000 -0.617 0.462) 0.771 15.142 ( 0.000 -1.079 0.052) 1.080 22.351 ( 0.000 0.044 0.065) 0.079 22.361 ( 0.000 -0.036 -0.004) 0.036 22.369 ( 0.000 -0.414 -0.128) 0.433 22.371 ( 0.000 -0.299 0.039) 0.301 30.450 ( 0.000 4.441 -2.074) 4.901 30.569 ( 0.000 4.530 -9.351) 10.390 30.655 ( 0.000 1.429 -5.749) 5.924 30.827 ( 0.000 3.190 -7.821) 8.447 31.181 ( 0.000 0.336 0.371) 0.500 31.274 ( 0.000 -0.863 2.670) 2.806 31.840 ( 0.000 3.151 4.019) 5.107 32.049 ( 0.000 0.160 -1.135) 1.147 32.472 ( 0.000 0.877 13.707) 13.735 32.824 ( 0.000 -6.299 6.505) 9.055 32.832 ( 0.000 1.492 7.057) 7.214 33.347 ( 0.000 -13.928 -8.979) 16.572 ======================= Grid point 106 (41/60) ======================= q-point: ( 0.20 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.857 ( 7.602 2.097 4.690) 9.175 1.060 ( 2.520 3.334 0.050) 4.180 1.147 ( 1.465 2.731 6.359) 7.074 1.203 ( 2.250 6.110 0.204) 6.515 1.313 ( 0.042 3.229 6.356) 7.129 1.375 ( 6.997 6.728 2.141) 9.941 1.472 ( -3.274 -0.248 2.099) 3.897 1.482 ( -5.837 -1.974 2.839) 6.784 1.650 ( 2.346 3.850 -1.798) 4.854 1.759 ( -0.766 -0.168 -0.516) 0.938 1.848 ( 3.603 -1.384 4.155) 5.671 1.862 ( 1.457 -0.245 2.624) 3.012 1.932 ( -3.545 -0.276 2.220) 4.192 2.019 ( -0.776 3.326 -3.732) 5.059 2.081 ( -3.796 2.019 3.489) 5.537 2.141 ( -2.005 -0.691 -0.660) 2.221 2.244 ( -0.928 -1.689 0.261) 1.944 2.337 ( 0.212 4.846 2.442) 5.430 2.419 ( -2.608 -4.308 2.596) 5.666 2.454 ( -2.547 -0.111 6.988) 7.438 2.646 ( 3.585 -1.231 -3.514) 5.169 2.658 ( 3.798 0.573 -1.461) 4.109 2.715 ( 2.398 0.148 -1.737) 2.965 2.862 ( 1.591 -0.411 -0.599) 1.749 2.877 ( 0.188 2.293 -3.422) 4.123 2.952 ( 1.100 -0.692 -0.984) 1.630 3.110 ( -0.595 -0.141 1.443) 1.567 3.138 ( 1.848 3.770 -0.193) 4.203 3.207 ( -0.965 1.874 -0.549) 2.178 3.284 ( -3.919 0.825 -1.504) 4.278 3.327 ( -3.330 6.634 0.814) 7.468 3.445 ( 2.056 0.403 0.432) 2.139 3.481 ( -0.473 -1.318 -2.469) 2.838 3.528 ( 1.125 -0.680 -0.479) 1.400 3.560 ( 1.605 -3.399 -0.407) 3.781 3.635 ( -3.589 -8.697 -2.112) 9.643 10.009 ( 0.252 -0.037 -0.078) 0.267 10.018 ( 0.450 -0.116 -0.452) 0.648 10.065 ( -0.185 -0.588 0.469) 0.775 10.116 ( -1.084 -2.048 -0.853) 2.469 10.196 ( 1.642 0.812 -0.231) 1.846 10.228 ( 1.541 0.142 -0.969) 1.826 10.338 ( -0.872 1.987 0.192) 2.178 10.373 ( -1.098 1.047 -0.801) 1.716 14.752 ( -0.552 0.281 0.302) 0.690 14.769 ( -0.310 0.188 -0.209) 0.419 14.829 ( -1.303 0.380 -0.207) 1.373 14.833 ( -1.909 0.521 0.091) 1.980 14.942 ( -0.145 -0.350 -0.270) 0.465 14.952 ( -0.223 0.094 -0.442) 0.504 14.968 ( 0.101 -0.331 0.731) 0.809 14.972 ( 0.091 -0.033 0.485) 0.495 15.118 ( 0.415 0.089 0.220) 0.478 15.129 ( 0.406 -0.302 -0.054) 0.509 15.140 ( 0.500 -0.869 0.533) 1.135 15.151 ( 0.603 -1.227 0.265) 1.393 22.351 ( 0.044 0.043 0.041) 0.074 22.359 ( -0.126 -0.008 -0.022) 0.128 22.369 ( -0.012 -0.431 -0.113) 0.446 22.371 ( -0.053 -0.323 0.017) 0.327 30.459 ( 0.874 4.463 -2.812) 5.347 30.562 ( -0.927 5.332 -9.216) 10.688 30.652 ( 0.262 0.088 -5.317) 5.325 30.805 ( -2.108 1.722 -9.286) 9.677 31.243 ( 6.587 3.191 5.469) 9.137 31.400 ( 10.206 -0.667 1.705) 10.369 31.875 ( 0.459 4.917 5.738) 7.570 32.071 ( 2.811 4.474 2.390) 5.799 32.348 ( -10.616 0.536 12.264) 16.229 32.647 ( -8.622 1.384 2.297) 9.029 32.959 ( 5.218 -11.228 4.491) 13.170 33.321 ( -2.544 -15.378 -8.399) 17.706 ======================= Grid point 107 (42/60) ======================= q-point: ( 0.40 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 6.700 4.905 3.364) 8.959 1.099 ( 1.419 8.555 6.055) 10.577 1.172 ( 0.926 1.957 7.160) 7.480 1.253 ( -2.674 1.558 2.954) 4.278 1.332 ( 2.573 2.160 2.408) 4.134 1.387 ( 1.208 -1.280 2.010) 2.671 1.399 ( -2.053 -2.830 4.571) 5.755 1.494 ( -2.429 2.105 -1.325) 3.477 1.658 ( 4.825 3.389 0.908) 5.966 1.803 ( -5.238 1.744 2.119) 5.913 1.847 ( 4.484 5.505 -2.630) 7.572 1.888 ( 0.291 -0.356 2.489) 2.531 1.930 ( 2.024 2.181 0.512) 3.020 2.012 ( 0.782 0.641 -1.484) 1.796 2.021 ( -3.328 2.326 -0.917) 4.163 2.051 ( -3.205 1.295 -0.175) 3.461 2.218 ( 0.015 -0.859 7.280) 7.330 2.288 ( -5.926 -4.610 8.802) 11.569 2.377 ( 2.022 -0.461 0.943) 2.278 2.421 ( -1.833 -0.671 1.400) 2.402 2.700 ( 1.587 0.536 -2.740) 3.212 2.713 ( 0.834 2.088 -1.437) 2.669 2.825 ( 4.546 -0.174 -2.560) 5.220 2.874 ( -0.210 -0.406 -1.257) 1.338 2.952 ( 5.815 -0.500 -2.373) 6.301 2.980 ( 2.476 -0.939 -2.691) 3.776 3.059 ( -3.340 -2.655 0.486) 4.294 3.141 ( -6.987 0.041 -2.532) 7.432 3.193 ( 1.860 5.414 0.123) 5.726 3.231 ( -0.035 5.169 0.765) 5.226 3.280 ( 1.664 4.910 -1.007) 5.281 3.397 ( -6.308 -0.822 -2.161) 6.719 3.505 ( 2.319 -0.751 0.427) 2.475 3.536 ( -0.381 -0.235 -0.150) 0.472 3.583 ( 0.755 -5.738 -0.631) 5.822 3.596 ( -0.426 -5.892 -0.448) 5.924 10.017 ( 0.450 0.114 -0.127) 0.482 10.024 ( -0.036 0.154 -0.379) 0.410 10.067 ( 0.569 -1.224 0.101) 1.353 10.089 ( -1.272 -1.688 -0.490) 2.170 10.239 ( 1.969 1.638 -0.638) 2.640 10.260 ( 0.707 1.662 -1.254) 2.199 10.318 ( -0.322 0.432 0.169) 0.564 10.341 ( -1.691 0.345 -0.563) 1.815 14.745 ( 0.078 0.502 0.482) 0.700 14.757 ( -0.811 0.573 0.224) 1.018 14.796 ( -0.633 0.085 -0.064) 0.642 14.804 ( -1.002 0.079 -0.359) 1.067 14.942 ( 0.127 -0.016 -0.299) 0.325 14.947 ( -0.250 0.155 -0.364) 0.468 14.971 ( 0.122 -0.253 0.677) 0.733 14.973 ( -0.043 -0.132 0.566) 0.582 15.129 ( 0.446 -0.172 0.112) 0.491 15.134 ( 0.015 -0.325 -0.028) 0.327 15.153 ( 0.560 -1.317 0.720) 1.602 15.159 ( 0.045 -1.507 0.564) 1.610 22.353 ( 0.113 0.039 -0.007) 0.120 22.356 ( -0.162 0.026 -0.034) 0.167 22.369 ( 0.012 -0.429 -0.081) 0.436 22.369 ( -0.055 -0.380 -0.034) 0.385 30.487 ( 1.612 4.680 -4.654) 6.794 30.527 ( -1.950 5.205 -7.046) 8.975 30.681 ( 2.324 -0.485 -6.941) 7.336 30.744 ( -3.113 0.102 -8.912) 9.441 31.461 ( 12.490 7.297 10.137) 17.664 31.687 ( 15.208 0.772 3.628) 15.654 31.742 ( -11.356 8.730 11.803) 18.560 32.038 ( -15.446 3.251 6.438) 17.047 32.236 ( 9.645 3.030 4.148) 10.928 32.455 ( -9.359 3.982 0.657) 10.192 33.087 ( 6.609 -18.790 -2.786) 20.112 33.229 ( -5.732 -18.386 -6.956) 20.476 ======================= Grid point 110 (43/60) ======================= q-point: ( 0.00 0.44 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.000 4.134 2.262) 4.713 0.926 ( 0.000 -5.879 0.138) 5.881 1.197 ( 0.000 5.006 -0.822) 5.073 1.301 ( 0.000 -4.273 -0.830) 4.352 1.418 ( 0.000 5.988 3.053) 6.721 1.421 ( 0.000 8.819 7.688) 11.700 1.478 ( 0.000 -1.444 -0.212) 1.459 1.569 ( 0.000 -4.927 7.260) 8.774 1.651 ( 0.000 5.913 4.809) 7.622 1.760 ( 0.000 -0.274 0.444) 0.522 1.764 ( 0.000 -1.696 4.538) 4.845 1.803 ( 0.000 -5.170 4.059) 6.573 1.956 ( 0.000 0.683 -2.841) 2.922 1.992 ( 0.000 -2.514 -0.580) 2.580 2.152 ( 0.000 2.417 -4.335) 4.963 2.211 ( 0.000 4.285 3.209) 5.353 2.216 ( 0.000 -3.507 -6.076) 7.015 2.295 ( 0.000 -4.323 1.289) 4.511 2.511 ( 0.000 6.614 6.002) 8.931 2.559 ( 0.000 1.477 2.549) 2.947 2.577 ( 0.000 0.243 -3.233) 3.242 2.607 ( 0.000 -1.532 -0.028) 1.532 2.729 ( 0.000 1.301 2.887) 3.166 2.776 ( 0.000 -3.477 3.242) 4.754 2.948 ( 0.000 2.631 -1.628) 3.094 2.969 ( 0.000 1.503 -2.164) 2.634 3.127 ( 0.000 2.261 0.263) 2.276 3.199 ( 0.000 -2.458 -0.519) 2.512 3.263 ( 0.000 5.395 -0.774) 5.450 3.269 ( 0.000 4.050 -2.504) 4.762 3.374 ( 0.000 -5.754 -4.420) 7.256 3.448 ( 0.000 -7.518 -2.151) 7.819 3.492 ( 0.000 0.472 1.224) 1.312 3.498 ( 0.000 1.993 0.781) 2.140 3.518 ( 0.000 -0.060 0.731) 0.733 3.526 ( 0.000 -1.313 -0.301) 1.347 10.006 ( 0.000 0.100 -0.000) 0.100 10.009 ( 0.000 -0.136 -0.110) 0.175 10.068 ( 0.000 0.555 -0.184) 0.585 10.090 ( 0.000 -1.612 -0.724) 1.768 10.188 ( 0.000 0.594 -0.036) 0.595 10.200 ( 0.000 -0.562 -0.272) 0.625 10.388 ( 0.000 1.407 -0.420) 1.469 10.400 ( 0.000 0.115 -0.751) 0.759 14.768 ( 0.000 0.473 0.176) 0.504 14.774 ( 0.000 -0.082 0.002) 0.082 14.855 ( 0.000 0.528 0.020) 0.528 14.863 ( 0.000 -0.207 0.093) 0.227 14.937 ( 0.000 0.052 -0.238) 0.243 14.946 ( 0.000 -0.648 -0.163) 0.668 14.967 ( 0.000 0.167 0.002) 0.167 14.970 ( 0.000 -0.097 0.079) 0.125 15.115 ( 0.000 0.016 0.129) 0.130 15.119 ( 0.000 -0.325 0.015) 0.325 15.128 ( 0.000 -0.117 0.326) 0.346 15.128 ( 0.000 -0.210 0.284) 0.353 22.353 ( 0.000 0.208 0.041) 0.212 22.358 ( 0.000 -0.261 0.062) 0.268 22.364 ( 0.000 -0.003 -0.114) 0.114 22.366 ( 0.000 -0.193 -0.006) 0.194 30.528 ( 0.000 3.454 -3.688) 5.053 30.585 ( 0.000 -1.986 -5.227) 5.592 30.732 ( 0.000 5.368 -12.082) 13.220 30.825 ( 0.000 -3.139 -12.892) 13.269 31.204 ( 0.000 2.032 4.456) 4.897 31.247 ( 0.000 -1.888 4.632) 5.002 31.921 ( 0.000 4.657 4.498) 6.474 32.010 ( 0.000 -3.795 3.031) 4.857 32.548 ( 0.000 6.178 9.709) 11.508 32.689 ( 0.000 -7.295 7.681) 10.593 32.914 ( 0.000 6.744 2.595) 7.227 33.094 ( 0.000 -11.077 -3.384) 11.583 ======================= Grid point 111 (44/60) ======================= q-point: ( 0.20 0.44 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 7.757 3.842 2.997) 9.161 1.004 ( 6.236 -4.650 1.873) 8.001 1.237 ( 3.011 3.937 -0.480) 4.980 1.287 ( -0.292 0.169 0.855) 0.919 1.372 ( -0.313 2.680 6.154) 6.719 1.409 ( -3.530 -1.698 2.901) 4.875 1.515 ( -2.229 4.479 1.113) 5.125 1.544 ( -1.596 6.039 8.227) 10.329 1.662 ( -1.750 -4.808 1.834) 5.436 1.690 ( 4.836 -2.423 4.894) 7.295 1.834 ( 2.140 -0.073 3.543) 4.140 1.861 ( 3.646 -1.510 2.027) 4.436 1.937 ( -1.050 2.877 -1.973) 3.643 2.001 ( -0.955 -2.823 -1.635) 3.399 2.142 ( -0.724 3.460 -2.765) 4.488 2.199 ( -2.294 0.782 -4.792) 5.369 2.209 ( 1.062 0.809 1.240) 1.822 2.296 ( -0.588 -5.012 2.341) 5.563 2.461 ( -3.538 3.437 4.244) 6.507 2.474 ( -4.813 1.547 4.282) 6.625 2.629 ( 2.730 -0.964 -2.561) 3.865 2.637 ( 3.075 -1.142 -2.074) 3.881 2.749 ( 1.886 3.203 2.407) 4.428 2.818 ( 2.742 -3.259 1.650) 4.568 2.935 ( -0.764 3.024 -2.941) 4.287 2.965 ( -0.617 0.635 -1.978) 2.168 3.096 ( -3.241 0.360 0.292) 3.274 3.176 ( -3.374 -6.313 -1.378) 7.289 3.266 ( 1.238 5.644 -1.493) 5.968 3.279 ( 1.361 4.812 -2.156) 5.445 3.388 ( 0.263 -2.395 -2.826) 3.714 3.436 ( -0.825 -5.662 -1.407) 5.892 3.476 ( -0.129 1.049 1.300) 1.676 3.493 ( -0.341 2.772 0.657) 2.869 3.522 ( -0.027 -1.712 0.739) 1.865 3.537 ( 0.383 -1.719 0.365) 1.798 10.011 ( 0.403 0.208 -0.011) 0.454 10.015 ( 0.537 -0.184 -0.162) 0.590 10.061 ( -0.572 0.380 -0.102) 0.694 10.080 ( -0.816 -1.449 -0.575) 1.760 10.212 ( 1.992 0.701 -0.211) 2.122 10.224 ( 1.982 -0.481 -0.462) 2.092 10.372 ( -1.377 1.267 -0.452) 1.925 10.385 ( -1.417 0.026 -0.760) 1.608 14.763 ( -0.319 0.644 0.267) 0.767 14.771 ( -0.173 -0.105 0.003) 0.202 14.835 ( -1.606 0.234 0.040) 1.624 14.838 ( -1.949 -0.025 0.203) 1.960 14.939 ( 0.211 0.216 -0.206) 0.365 14.949 ( 0.218 -0.521 -0.167) 0.588 14.964 ( -0.222 0.123 0.129) 0.285 14.969 ( -0.110 -0.256 0.115) 0.302 15.120 ( 0.379 0.053 0.127) 0.403 15.123 ( 0.331 -0.298 0.026) 0.446 15.129 ( 0.238 -0.075 0.352) 0.432 15.134 ( 0.309 -0.515 0.215) 0.638 22.354 ( 0.040 0.205 0.016) 0.209 22.358 ( 0.002 -0.193 0.048) 0.199 22.363 ( -0.108 -0.045 -0.118) 0.166 22.365 ( -0.097 -0.219 -0.018) 0.240 30.538 ( 0.989 3.529 -4.419) 5.740 30.597 ( 1.150 -1.997 -5.929) 6.361 30.696 ( -2.746 4.737 -10.523) 11.862 30.784 ( -3.205 -3.371 -11.790) 12.675 31.313 ( 9.576 3.528 6.067) 11.872 31.372 ( 10.489 -2.212 4.394) 11.585 31.984 ( 3.453 5.684 6.516) 9.311 32.080 ( 4.848 -3.221 6.367) 8.627 32.439 ( -8.421 7.957 6.712) 13.389 32.608 ( -4.928 -7.181 2.351) 9.021 32.868 ( -4.516 3.952 3.192) 6.798 33.042 ( -4.776 -12.067 -3.503) 13.442 ======================= Grid point 112 (45/60) ======================= q-point: ( 0.40 0.44 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( 9.493 2.950 3.588) 10.569 1.153 ( 6.602 -0.741 4.887) 8.248 1.267 ( -2.134 3.290 3.253) 5.095 1.291 ( -3.674 1.867 1.801) 4.497 1.341 ( -1.673 -0.142 6.218) 6.441 1.376 ( -0.535 1.560 4.828) 5.102 1.395 ( 0.525 1.863 2.569) 3.217 1.492 ( -4.837 -3.219 2.598) 6.365 1.710 ( 4.925 2.890 4.053) 7.002 1.802 ( 3.769 -4.600 3.729) 7.019 1.817 ( -3.502 0.840 3.802) 5.237 1.894 ( -3.131 -5.221 2.982) 6.779 1.974 ( 5.309 4.054 -2.743) 7.221 2.001 ( 3.894 2.005 -3.268) 5.465 2.107 ( -4.294 2.350 -2.373) 5.440 2.119 ( -4.115 1.976 -5.734) 7.329 2.246 ( 1.611 3.299 3.650) 5.177 2.268 ( -0.655 1.984 4.402) 4.873 2.374 ( -2.442 -0.680 1.955) 3.201 2.394 ( -3.115 -2.499 2.697) 4.819 2.704 ( 4.169 1.177 -1.867) 4.717 2.762 ( 5.215 -1.455 -1.355) 5.581 2.777 ( 1.265 1.349 -0.634) 1.955 2.858 ( -0.020 -2.291 -0.382) 2.323 2.941 ( 2.103 -0.731 -3.502) 4.149 2.948 ( -0.164 -0.292 -1.956) 1.984 3.004 ( -4.391 -1.631 -0.848) 4.761 3.046 ( -7.102 -6.508 -3.197) 10.150 3.311 ( 2.268 5.553 0.001) 5.998 3.328 ( 2.217 4.496 -1.203) 5.155 3.373 ( -0.882 2.478 -0.948) 2.795 3.405 ( -2.214 -0.332 -1.505) 2.697 3.489 ( 0.968 0.236 1.220) 1.575 3.501 ( 0.733 -1.692 0.870) 2.039 3.516 ( -0.216 -1.861 0.992) 2.119 3.532 ( -0.756 -2.283 0.524) 2.461 10.023 ( 0.685 0.483 -0.071) 0.841 10.030 ( 0.556 0.185 -0.299) 0.658 10.047 ( -0.446 -0.428 0.015) 0.618 10.059 ( -1.025 -1.227 -0.326) 1.632 10.267 ( 2.757 1.033 -0.513) 2.988 10.278 ( 2.636 0.046 -0.749) 2.741 10.330 ( -2.295 0.703 -0.452) 2.442 10.341 ( -2.423 -0.304 -0.718) 2.545 14.762 ( 0.368 0.995 0.402) 1.135 14.771 ( 0.088 0.425 0.093) 0.444 14.794 ( -1.432 -0.159 0.335) 1.479 14.800 ( -1.418 -0.460 0.031) 1.491 14.946 ( 0.352 0.437 -0.156) 0.582 14.952 ( -0.087 0.321 -0.253) 0.418 14.961 ( 0.046 -0.569 0.335) 0.662 14.965 ( -0.247 -0.550 0.209) 0.638 15.128 ( 0.306 0.074 0.121) 0.337 15.130 ( 0.173 -0.047 0.086) 0.198 15.135 ( 0.235 -0.490 0.287) 0.615 15.138 ( -0.004 -0.663 0.211) 0.696 22.355 ( 0.104 0.196 -0.031) 0.224 22.358 ( -0.096 0.132 -0.019) 0.164 22.361 ( 0.007 -0.304 -0.075) 0.313 22.363 ( -0.115 -0.283 -0.038) 0.308 30.572 ( 2.047 3.902 -6.253) 7.650 30.621 ( -1.366 3.415 -8.569) 9.325 30.647 ( 0.957 -1.818 -7.281) 7.565 30.708 ( -3.424 -3.311 -9.597) 10.714 31.592 ( 14.868 5.445 8.979) 18.202 31.670 ( 15.851 -2.337 6.898) 17.444 31.905 ( -11.342 7.047 11.382) 17.546 32.017 ( -13.425 -4.031 11.143) 17.907 32.408 ( 8.401 12.317 -0.475) 14.917 32.574 ( -1.630 4.918 -3.732) 6.385 32.757 ( -1.243 -11.023 0.888) 11.128 32.890 ( -8.545 -15.035 -3.770) 17.699 ======================= Grid point 135 (46/60) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 0.000 8.291) 8.291 0.649 ( 0.000 0.000 -7.492) 7.492 0.863 ( 0.000 0.000 8.610) 8.610 0.949 ( 0.000 0.000 -0.295) 0.295 1.241 ( 0.000 0.000 5.029) 5.029 1.342 ( 0.000 0.000 -5.211) 5.211 1.459 ( 0.000 0.000 1.639) 1.639 1.501 ( 0.000 0.000 -0.422) 0.422 1.524 ( 0.000 0.000 2.964) 2.964 1.556 ( 0.000 0.000 -0.489) 0.489 1.696 ( 0.000 0.000 0.222) 0.222 1.701 ( 0.000 0.000 -0.507) 0.507 2.076 ( 0.000 0.000 18.052) 18.052 2.246 ( 0.000 0.000 1.585) 1.585 2.246 ( 0.000 0.000 5.594) 5.594 2.344 ( 0.000 0.000 2.055) 2.055 2.361 ( 0.000 0.000 1.061) 1.061 2.454 ( 0.000 0.000 -8.808) 8.808 2.487 ( 0.000 0.000 -2.081) 2.081 2.497 ( 0.000 0.000 -2.661) 2.661 2.539 ( 0.000 0.000 -1.274) 1.274 2.557 ( 0.000 0.000 -6.691) 6.691 2.734 ( 0.000 0.000 -0.069) 0.069 2.742 ( 0.000 0.000 -0.860) 0.860 2.996 ( 0.000 0.000 5.647) 5.647 3.009 ( 0.000 0.000 1.975) 1.975 3.069 ( 0.000 0.000 2.294) 2.294 3.105 ( 0.000 0.000 -1.002) 1.002 3.108 ( 0.000 0.000 3.918) 3.918 3.154 ( 0.000 0.000 0.765) 0.765 3.164 ( 0.000 0.000 -0.465) 0.465 3.272 ( 0.000 0.000 -8.134) 8.134 3.404 ( 0.000 0.000 0.642) 0.642 3.442 ( 0.000 0.000 -4.085) 4.085 3.718 ( 0.000 0.000 5.124) 5.124 3.860 ( 0.000 0.000 -9.074) 9.074 10.015 ( 0.000 0.000 0.017) 0.017 10.022 ( 0.000 0.000 -0.602) 0.602 10.142 ( 0.000 0.000 -0.072) 0.072 10.144 ( 0.000 0.000 -0.265) 0.265 10.151 ( 0.000 0.000 2.364) 2.364 10.198 ( 0.000 0.000 -2.367) 2.367 10.300 ( 0.000 0.000 0.719) 0.719 10.311 ( 0.000 0.000 -0.411) 0.411 14.790 ( 0.000 0.000 0.488) 0.488 14.795 ( 0.000 0.000 0.024) 0.024 14.813 ( 0.000 0.000 -0.236) 0.236 14.814 ( 0.000 0.000 -0.364) 0.364 14.939 ( 0.000 0.000 -0.193) 0.193 14.941 ( 0.000 0.000 -0.336) 0.336 14.966 ( 0.000 0.000 0.519) 0.519 14.971 ( 0.000 0.000 0.024) 0.024 15.114 ( 0.000 0.000 0.161) 0.161 15.116 ( 0.000 0.000 -0.013) 0.013 15.182 ( 0.000 0.000 0.369) 0.369 15.188 ( 0.000 0.000 -0.312) 0.312 22.360 ( 0.000 0.000 0.252) 0.252 22.364 ( 0.000 0.000 -0.203) 0.203 22.387 ( 0.000 0.000 0.012) 0.012 22.387 ( 0.000 0.000 -0.015) 0.015 30.266 ( 0.000 0.000 2.779) 2.779 30.266 ( 0.000 0.000 2.742) 2.742 30.479 ( 0.000 0.000 -2.658) 2.658 30.482 ( 0.000 0.000 -2.912) 2.912 31.220 ( 0.000 0.000 2.934) 2.934 31.261 ( 0.000 0.000 -1.118) 1.118 31.808 ( 0.000 0.000 1.573) 1.573 31.862 ( 0.000 0.000 -3.916) 3.916 32.850 ( 0.000 0.000 10.541) 10.541 33.038 ( 0.000 0.000 -8.547) 8.547 33.233 ( 0.000 0.000 17.407) 17.407 33.587 ( 0.000 0.000 -18.324) 18.324 ======================= Grid point 136 (47/60) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 7.949 0.000 6.668) 10.375 0.721 ( 6.023 0.000 -6.372) 8.768 0.989 ( 9.792 0.000 7.099) 12.094 1.053 ( 8.944 0.000 0.362) 8.951 1.173 ( -5.477 0.000 3.962) 6.760 1.248 ( -6.541 0.000 -3.370) 7.358 1.458 ( -0.425 0.000 2.465) 2.501 1.510 ( 1.087 0.000 -0.690) 1.287 1.614 ( 5.843 0.000 1.104) 5.946 1.619 ( 4.721 0.000 0.604) 4.759 1.709 ( 0.876 0.000 -0.126) 0.885 1.713 ( 0.456 0.000 -2.197) 2.243 2.039 ( -8.159 0.000 6.503) 10.433 2.092 ( -4.415 0.000 4.251) 6.128 2.225 ( -1.580 0.000 11.238) 11.348 2.304 ( -3.671 0.000 1.511) 3.969 2.313 ( -3.780 0.000 0.903) 3.887 2.482 ( -0.613 0.000 -2.060) 2.150 2.486 ( 0.087 0.000 -2.427) 2.428 2.534 ( 3.238 0.000 -14.227) 14.590 2.569 ( 4.718 0.000 5.423) 7.188 2.656 ( 6.347 0.000 -3.661) 7.327 2.743 ( 1.016 0.000 1.423) 1.748 2.778 ( 1.708 0.000 -2.038) 2.659 2.872 ( -8.657 0.000 2.430) 8.992 2.927 ( -5.700 0.000 -2.593) 6.262 3.040 ( -1.624 0.000 2.220) 2.751 3.047 ( -3.960 0.000 12.245) 12.870 3.076 ( -1.760 0.000 -1.284) 2.179 3.176 ( 1.574 0.000 1.225) 1.994 3.194 ( 1.474 0.000 -0.576) 1.583 3.254 ( -6.260 0.000 -7.023) 9.408 3.430 ( 2.415 0.000 0.375) 2.444 3.447 ( 2.476 0.000 -2.089) 3.240 3.786 ( 4.805 0.000 1.854) 5.150 3.900 ( 2.643 0.000 -9.198) 9.570 10.018 ( 0.309 0.000 0.158) 0.347 10.027 ( 0.414 0.000 -0.640) 0.762 10.138 ( -0.933 0.000 2.045) 2.248 10.143 ( 0.074 0.000 -0.078) 0.107 10.144 ( 0.053 0.000 -0.250) 0.256 10.180 ( -1.452 0.000 -2.188) 2.626 10.301 ( 0.062 0.000 0.609) 0.612 10.310 ( -0.120 0.000 -0.312) 0.334 14.791 ( 0.052 0.000 0.447) 0.450 14.795 ( -0.029 0.000 0.070) 0.076 14.797 ( -1.135 0.000 -0.107) 1.140 14.799 ( -1.131 0.000 -0.364) 1.189 14.939 ( -0.019 0.000 -0.209) 0.210 14.940 ( -0.047 0.000 -0.325) 0.328 14.956 ( -0.724 0.000 0.379) 0.817 14.961 ( -0.845 0.000 -0.028) 0.845 15.123 ( 0.832 0.000 0.278) 0.877 15.130 ( 0.752 0.000 -0.447) 0.875 15.210 ( 2.404 0.000 0.893) 2.564 15.223 ( 2.584 0.000 -0.450) 2.623 22.360 ( 0.005 0.000 0.216) 0.216 22.363 ( -0.069 0.000 -0.158) 0.173 22.387 ( -0.018 0.000 0.004) 0.018 22.387 ( -0.015 0.000 -0.025) 0.029 30.266 ( -0.021 0.000 2.767) 2.767 30.266 ( -0.019 0.000 2.736) 2.736 30.479 ( 0.006 0.000 -2.671) 2.671 30.481 ( -0.038 0.000 -2.878) 2.878 31.250 ( 3.116 0.000 4.746) 5.678 31.326 ( 5.142 0.000 -2.823) 5.866 31.811 ( -3.099 0.000 1.863) 3.616 31.833 ( 0.299 0.000 -0.862) 0.913 32.672 ( -12.812 0.000 8.303) 15.267 32.743 ( -13.341 0.000 1.113) 13.387 33.536 ( 14.041 0.000 0.950) 14.074 33.684 ( 6.352 0.000 -12.682) 14.184 ======================= Grid point 137 (48/60) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 9.189 0.000 4.393) 10.185 0.871 ( 5.813 0.000 -3.353) 6.711 1.032 ( -5.867 0.000 2.360) 6.324 1.091 ( -7.321 0.000 -3.164) 7.975 1.201 ( 8.168 0.000 6.185) 10.245 1.269 ( 5.961 0.000 -0.906) 6.029 1.446 ( 2.250 0.000 6.741) 7.107 1.546 ( -0.036 0.000 -2.717) 2.717 1.700 ( -1.046 0.000 -0.089) 1.050 1.714 ( -1.592 0.000 -1.790) 2.395 1.719 ( 3.355 0.000 1.399) 3.635 1.724 ( 3.118 0.000 0.967) 3.265 1.858 ( -3.519 0.000 2.769) 4.478 1.939 ( -7.957 0.000 -4.394) 9.089 2.220 ( -2.685 0.000 0.640) 2.760 2.226 ( -3.106 0.000 0.102) 3.108 2.324 ( 8.387 0.000 15.211) 17.370 2.482 ( 0.432 0.000 -1.386) 1.452 2.489 ( -0.016 0.000 -1.917) 1.917 2.511 ( -6.497 0.000 2.802) 7.075 2.684 ( 2.948 0.000 -6.128) 6.800 2.746 ( 3.183 0.000 -1.148) 3.384 2.763 ( -0.811 0.000 2.696) 2.815 2.766 ( 1.099 0.000 0.987) 1.477 2.789 ( -0.654 0.000 -1.258) 1.418 2.898 ( 4.406 0.000 -2.010) 4.843 2.912 ( -6.435 0.000 8.820) 10.918 3.025 ( 0.312 0.000 1.245) 1.283 3.044 ( -1.180 0.000 -0.592) 1.320 3.075 ( -8.808 0.000 -4.209) 9.762 3.205 ( 0.933 0.000 0.696) 1.165 3.213 ( 0.249 0.000 -0.115) 0.275 3.478 ( 1.743 0.000 0.027) 1.744 3.492 ( 0.721 0.000 -1.434) 1.605 3.887 ( 3.738 0.000 -2.577) 4.540 3.932 ( -0.231 0.000 -6.982) 6.986 10.028 ( 0.476 0.000 0.283) 0.554 10.034 ( 0.057 0.000 -0.227) 0.234 10.125 ( 0.072 0.000 0.524) 0.529 10.144 ( 0.069 0.000 -0.118) 0.137 10.145 ( -1.527 0.000 -1.354) 2.041 10.145 ( 0.010 0.000 -0.193) 0.193 10.303 ( 0.135 0.000 0.316) 0.344 10.307 ( -0.171 0.000 -0.039) 0.176 14.777 ( -0.505 0.000 -0.140) 0.524 14.778 ( -0.585 0.000 -0.268) 0.643 14.792 ( 0.073 0.000 0.335) 0.342 14.794 ( -0.059 0.000 0.190) 0.199 14.939 ( 0.002 0.000 -0.249) 0.249 14.939 ( -0.043 0.000 -0.293) 0.296 14.942 ( -0.434 0.000 0.101) 0.445 14.943 ( -0.553 0.000 -0.016) 0.553 15.139 ( 0.511 0.000 0.004) 0.511 15.142 ( 0.263 0.000 -0.260) 0.370 15.262 ( 1.733 0.000 0.865) 1.937 15.270 ( 1.109 0.000 0.072) 1.112 22.360 ( 0.044 0.000 0.108) 0.117 22.362 ( -0.086 0.000 -0.038) 0.094 22.386 ( -0.007 0.000 -0.017) 0.018 22.387 ( -0.016 0.000 -0.033) 0.037 30.266 ( -0.005 0.000 2.744) 2.744 30.266 ( -0.019 0.000 2.729) 2.730 30.479 ( 0.028 0.000 -2.718) 2.718 30.480 ( -0.048 0.000 -2.798) 2.799 31.351 ( 5.466 0.000 5.997) 8.114 31.423 ( 1.176 0.000 -0.792) 1.418 31.740 ( -0.203 0.000 4.440) 4.445 31.812 ( -3.586 0.000 -2.830) 4.568 32.469 ( -3.654 0.000 5.380) 6.504 32.515 ( -6.945 0.000 0.667) 6.977 33.752 ( 5.514 0.000 -4.567) 7.160 33.786 ( 2.062 0.000 -7.655) 7.928 ======================= Grid point 140 (49/60) ======================= q-point: ( 0.00 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 15.054 5.777) 16.125 0.781 ( 0.000 11.083 -5.088) 12.196 0.893 ( 0.000 3.042 5.899) 6.637 0.922 ( 0.000 -2.304 2.107) 3.122 1.244 ( 0.000 1.278 3.507) 3.732 1.303 ( 0.000 -1.850 -2.788) 3.346 1.485 ( 0.000 1.774 0.551) 1.858 1.528 ( 0.000 4.178 -2.278) 4.759 1.601 ( 0.000 0.347 2.224) 2.251 1.638 ( 0.000 6.077 5.473) 8.179 1.665 ( 0.000 -1.527 -4.344) 4.604 1.709 ( 0.000 4.001 -1.840) 4.403 2.069 ( 0.000 -0.846 16.999) 17.020 2.221 ( 0.000 -1.774 4.734) 5.056 2.231 ( 0.000 -1.478 1.537) 2.133 2.305 ( 0.000 -4.837 -2.780) 5.579 2.362 ( 0.000 1.492 4.055) 4.321 2.457 ( 0.000 0.018 0.466) 0.467 2.477 ( 0.000 -5.440 0.496) 5.463 2.505 ( 0.000 1.790 -7.244) 7.462 2.507 ( 0.000 0.772 -1.211) 1.436 2.564 ( 0.000 0.537 -6.815) 6.836 2.690 ( 0.000 -3.932 -0.866) 4.026 2.708 ( 0.000 -1.995 -2.039) 2.853 2.967 ( 0.000 -2.918 3.659) 4.680 3.021 ( 0.000 -5.150 -1.312) 5.315 3.083 ( 0.000 5.920 1.363) 6.075 3.086 ( 0.000 2.238 1.623) 2.764 3.143 ( 0.000 3.061 0.133) 3.064 3.157 ( 0.000 -0.084 -0.805) 0.809 3.223 ( 0.000 5.409 6.500) 8.456 3.362 ( 0.000 5.519 -5.210) 7.590 3.406 ( 0.000 0.106 0.554) 0.564 3.448 ( 0.000 0.387 -5.026) 5.041 3.689 ( 0.000 -2.781 4.810) 5.555 3.824 ( 0.000 -3.500 -8.662) 9.343 10.013 ( 0.000 -0.211 0.008) 0.211 10.018 ( 0.000 -0.336 -0.463) 0.572 10.137 ( 0.000 -1.203 2.197) 2.505 10.150 ( 0.000 0.743 0.108) 0.751 10.156 ( 0.000 1.106 -0.478) 1.204 10.182 ( 0.000 -1.456 -2.276) 2.701 10.305 ( 0.000 0.505 0.831) 0.972 10.319 ( 0.000 0.732 -0.574) 0.930 14.780 ( 0.000 -0.776 0.271) 0.822 14.782 ( 0.000 -0.810 0.023) 0.811 14.821 ( 0.000 0.511 -0.070) 0.516 14.824 ( 0.000 0.733 -0.345) 0.810 14.940 ( 0.000 0.136 -0.181) 0.227 14.942 ( 0.000 0.100 -0.333) 0.348 14.975 ( 0.000 0.685 0.302) 0.748 14.977 ( 0.000 0.455 0.193) 0.494 15.115 ( 0.000 0.100 0.165) 0.193 15.117 ( 0.000 0.099 -0.010) 0.099 15.175 ( 0.000 -0.625 0.358) 0.720 15.181 ( 0.000 -0.675 -0.267) 0.726 22.358 ( 0.000 -0.148 0.241) 0.282 22.362 ( 0.000 -0.153 -0.197) 0.249 22.384 ( 0.000 -0.280 -0.005) 0.280 22.384 ( 0.000 -0.252 -0.003) 0.252 30.297 ( 0.000 2.818 2.193) 3.571 30.303 ( 0.000 3.282 1.428) 3.579 30.514 ( 0.000 2.856 -2.212) 3.613 30.526 ( 0.000 4.195 -3.180) 5.264 31.218 ( 0.000 -0.109 3.018) 3.020 31.264 ( 0.000 0.338 -1.420) 1.460 31.818 ( 0.000 1.100 2.117) 2.386 31.880 ( 0.000 1.770 -4.099) 4.465 32.822 ( 0.000 -2.524 10.867) 11.156 33.003 ( 0.000 -3.107 -7.366) 7.994 33.187 ( 0.000 -4.371 16.288) 16.864 33.520 ( 0.000 -6.418 -17.353) 18.501 ======================= Grid point 141 (50/60) ======================= q-point: ( 0.20 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( 4.559 11.403 5.693) 13.536 0.830 ( 4.287 9.162 -5.041) 11.301 0.995 ( 6.368 -1.185 5.040) 8.208 1.031 ( 9.500 1.427 1.987) 9.810 1.219 ( -2.468 4.317 3.645) 6.166 1.299 ( -0.883 3.202 -4.247) 5.392 1.441 ( -1.524 0.079 3.473) 3.793 1.519 ( 0.522 1.700 -2.039) 2.706 1.614 ( 0.806 -1.697 2.709) 3.297 1.665 ( -0.006 -3.807 -2.627) 4.625 1.697 ( 3.293 5.898 1.794) 6.990 1.747 ( 2.114 4.167 -2.481) 5.290 2.039 ( -7.208 -0.152 6.408) 9.646 2.084 ( -3.004 -1.098 5.094) 6.015 2.176 ( -5.603 -2.880 4.922) 7.994 2.265 ( -4.478 -4.086 -0.903) 6.128 2.342 ( 0.690 1.533 5.550) 5.799 2.468 ( -0.907 -0.838 -2.753) 3.018 2.484 ( 1.466 0.576 -0.409) 1.627 2.559 ( 5.774 -0.308 -0.179) 5.785 2.590 ( 3.183 2.939 -4.472) 6.227 2.635 ( 6.044 -1.662 -1.018) 6.351 2.688 ( -0.592 -3.483 -0.653) 3.593 2.732 ( 1.929 -3.036 -3.283) 4.870 2.937 ( -2.485 0.189 1.610) 2.967 2.945 ( -6.261 0.530 1.117) 6.382 3.022 ( -3.644 4.094 0.283) 5.488 3.037 ( -3.288 1.070 -0.748) 3.538 3.123 ( -1.944 1.905 4.454) 5.220 3.159 ( 0.279 -0.370 0.145) 0.485 3.225 ( 0.046 3.347 3.847) 5.099 3.346 ( -4.521 5.839 -5.368) 9.129 3.434 ( 2.311 0.357 0.052) 2.338 3.450 ( 2.323 0.441 -2.116) 3.173 3.746 ( 4.056 -3.835 1.682) 5.830 3.848 ( 1.637 -5.039 -8.113) 9.689 10.016 ( 0.284 -0.232 0.128) 0.388 10.023 ( 0.372 -0.379 -0.501) 0.730 10.125 ( -0.782 -0.999 1.738) 2.152 10.154 ( -0.433 0.339 -0.890) 1.046 10.155 ( 0.290 0.958 0.174) 1.016 10.171 ( -0.732 -0.359 -1.642) 1.833 10.306 ( 0.063 0.463 0.688) 0.831 10.317 ( -0.163 0.657 -0.455) 0.815 14.776 ( -0.263 -0.954 0.279) 1.028 14.780 ( -0.183 -0.896 -0.062) 0.917 14.806 ( -1.175 0.500 -0.083) 1.280 14.806 ( -1.212 0.442 -0.151) 1.299 14.939 ( -0.063 0.081 -0.120) 0.158 14.941 ( -0.073 0.071 -0.304) 0.321 14.967 ( -0.570 0.822 0.233) 1.027 14.969 ( -0.637 0.694 0.102) 0.948 15.123 ( 0.762 0.007 0.286) 0.814 15.130 ( 0.691 -0.031 -0.402) 0.800 15.200 ( 2.113 -0.928 0.816) 2.447 15.212 ( 2.251 -1.103 -0.322) 2.527 22.358 ( -0.000 -0.154 0.203) 0.254 22.361 ( -0.074 -0.161 -0.154) 0.235 22.384 ( -0.019 -0.277 -0.013) 0.278 22.384 ( -0.022 -0.264 -0.013) 0.265 30.297 ( 0.016 2.843 2.070) 3.517 30.302 ( -0.067 3.235 1.418) 3.533 30.514 ( 0.023 2.887 -2.243) 3.656 30.525 ( -0.108 4.031 -3.147) 5.115 31.260 ( 4.044 0.999 4.893) 6.426 31.339 ( 6.093 1.233 -2.962) 6.886 31.828 ( -1.704 1.692 2.113) 3.199 31.858 ( -0.275 2.582 -1.039) 2.797 32.651 ( -12.380 -1.933 8.423) 15.098 32.726 ( -13.310 -1.465 0.949) 13.424 33.451 ( 12.387 -7.977 2.078) 14.879 33.603 ( 5.341 -7.785 -12.240) 15.458 ======================= Grid point 142 (51/60) ======================= q-point: ( 0.40 0.11 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 6.536 5.901 4.696) 9.980 0.932 ( 2.605 5.158 -2.206) 6.185 1.059 ( -0.385 2.635 2.239) 3.480 1.128 ( -3.844 4.150 -3.534) 6.670 1.246 ( 5.970 3.590 5.667) 8.980 1.317 ( 1.732 4.160 -1.543) 4.763 1.457 ( 4.830 0.823 6.598) 8.218 1.566 ( 1.850 2.222 -2.357) 3.730 1.643 ( 1.190 -3.879 0.956) 4.168 1.649 ( -1.159 -4.717 -0.648) 4.900 1.720 ( -3.344 0.597 0.220) 3.404 1.744 ( -0.956 1.275 -0.922) 1.841 1.911 ( -1.198 3.745 1.893) 4.364 1.963 ( -5.904 2.046 -2.895) 6.887 2.124 ( -0.259 -5.419 4.599) 7.112 2.163 ( -3.878 -4.651 0.287) 6.062 2.409 ( 4.417 1.802 6.355) 7.946 2.458 ( -0.434 -1.235 -0.849) 1.560 2.515 ( 2.343 3.986 2.285) 5.157 2.612 ( -4.343 4.372 4.564) 7.669 2.671 ( 2.230 -1.227 -5.377) 5.949 2.695 ( 3.274 -3.432 6.267) 7.859 2.703 ( 2.428 0.018 -3.011) 3.868 2.800 ( -2.203 0.786 -2.307) 3.285 2.838 ( 2.450 0.784 1.585) 3.022 2.888 ( -0.946 1.053 -1.381) 1.977 2.939 ( -3.504 3.706 0.752) 5.155 2.972 ( -3.373 -2.243 -1.309) 4.257 3.090 ( 0.627 4.547 2.457) 5.206 3.142 ( -2.533 2.678 -1.626) 4.029 3.225 ( 0.306 0.982 1.261) 1.627 3.253 ( -2.637 3.944 -1.247) 4.906 3.478 ( 1.447 0.159 -0.343) 1.496 3.488 ( 0.630 -0.108 -1.588) 1.712 3.831 ( 3.094 -5.339 -2.112) 6.522 3.868 ( -0.233 -6.120 -5.765) 8.411 10.024 ( 0.412 -0.313 0.222) 0.563 10.029 ( 0.077 -0.415 -0.189) 0.462 10.115 ( 0.082 -0.831 0.436) 0.942 10.131 ( -1.229 -0.957 -1.114) 1.915 10.161 ( 0.204 1.399 -0.103) 1.418 10.164 ( -0.097 1.455 -0.412) 1.515 10.308 ( 0.155 0.421 0.321) 0.552 10.312 ( -0.225 0.502 -0.122) 0.564 14.772 ( -0.027 -0.842 0.299) 0.894 14.778 ( 0.062 -0.685 -0.243) 0.729 14.780 ( -0.830 -0.256 0.246) 0.903 14.785 ( -0.665 -0.114 -0.263) 0.724 14.938 ( -0.008 0.034 -0.122) 0.126 14.939 ( -0.075 0.021 -0.213) 0.227 14.956 ( -0.343 1.101 0.037) 1.153 14.956 ( -0.375 1.071 0.036) 1.135 15.138 ( 0.481 -0.108 0.031) 0.494 15.141 ( 0.244 -0.115 -0.226) 0.352 15.246 ( 1.504 -1.540 0.834) 2.309 15.252 ( 0.980 -1.654 0.175) 1.930 22.358 ( 0.039 -0.164 0.097) 0.194 22.360 ( -0.085 -0.168 -0.042) 0.193 22.383 ( -0.015 -0.282 -0.032) 0.284 22.384 ( -0.013 -0.274 -0.023) 0.275 30.298 ( 0.073 2.923 1.783) 3.425 30.300 ( -0.118 3.084 1.514) 3.438 30.516 ( 0.164 3.120 -2.488) 3.994 30.521 ( -0.215 3.590 -2.897) 4.618 31.387 ( 6.786 3.629 6.426) 10.026 31.468 ( 2.519 4.415 -1.263) 5.237 31.756 ( -0.949 1.674 4.965) 5.325 31.834 ( -4.004 2.273 -2.838) 5.409 32.448 ( -3.734 -1.965 5.440) 6.885 32.496 ( -7.078 -1.724 0.580) 7.308 33.645 ( 5.202 -10.168 -3.590) 11.973 33.685 ( 1.379 -9.737 -7.284) 12.238 ======================= Grid point 145 (52/60) ======================= q-point: ( 0.00 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 0.000 -2.029 4.187) 4.653 0.918 ( 0.000 1.934 -0.894) 2.131 0.993 ( 0.000 15.535 3.695) 15.968 1.058 ( 0.000 12.524 -0.836) 12.552 1.309 ( 0.000 1.598 2.884) 3.297 1.317 ( 0.000 5.884 2.912) 6.565 1.484 ( 0.000 -1.542 0.176) 1.552 1.550 ( 0.000 -6.327 -4.724) 7.896 1.594 ( 0.000 1.715 1.610) 2.353 1.637 ( 0.000 5.751 -3.069) 6.519 1.813 ( 0.000 7.426 0.264) 7.431 1.831 ( 0.000 5.532 -1.042) 5.629 2.029 ( 0.000 -3.434 11.146) 11.663 2.166 ( 0.000 -5.576 -1.977) 5.916 2.203 ( 0.000 -0.041 3.771) 3.771 2.211 ( 0.000 -3.513 0.400) 3.536 2.335 ( 0.000 -7.683 5.615) 9.516 2.406 ( 0.000 3.501 6.404) 7.299 2.449 ( 0.000 -2.137 -2.561) 3.335 2.522 ( 0.000 0.325 -4.292) 4.304 2.547 ( 0.000 2.803 -0.542) 2.855 2.588 ( 0.000 1.228 -3.089) 3.324 2.653 ( 0.000 2.378 -2.908) 3.756 2.670 ( 0.000 -1.394 -2.549) 2.905 2.925 ( 0.000 -1.266 0.418) 1.334 2.942 ( 0.000 -2.736 -0.755) 2.838 3.087 ( 0.000 -0.653 1.855) 1.966 3.121 ( 0.000 -0.907 -1.126) 1.446 3.252 ( 0.000 7.725 1.011) 7.791 3.264 ( 0.000 6.924 -0.332) 6.931 3.307 ( 0.000 2.238 8.068) 8.373 3.408 ( 0.000 0.228 0.577) 0.620 3.428 ( 0.000 0.025 -2.079) 2.080 3.460 ( 0.000 1.625 -6.309) 6.515 3.615 ( 0.000 -4.306 3.652) 5.646 3.726 ( 0.000 -6.153 -7.552) 9.741 10.008 ( 0.000 -0.216 -0.007) 0.216 10.011 ( 0.000 -0.316 -0.241) 0.397 10.109 ( 0.000 -1.478 1.738) 2.282 10.146 ( 0.000 -2.062 -1.907) 2.808 10.167 ( 0.000 0.843 0.406) 0.936 10.180 ( 0.000 1.046 -0.893) 1.376 10.323 ( 0.000 1.338 0.914) 1.620 10.340 ( 0.000 1.366 -0.829) 1.598 14.767 ( 0.000 -0.432 0.232) 0.491 14.770 ( 0.000 -0.329 -0.118) 0.350 14.833 ( 0.000 0.663 0.204) 0.694 14.839 ( 0.000 0.784 -0.397) 0.879 14.943 ( 0.000 0.033 -0.284) 0.286 14.944 ( 0.000 0.066 -0.363) 0.369 14.983 ( 0.000 0.033 0.350) 0.351 14.983 ( 0.000 0.045 0.257) 0.261 15.117 ( 0.000 0.127 0.179) 0.219 15.120 ( 0.000 0.144 -0.020) 0.145 15.159 ( 0.000 -0.937 0.302) 0.984 15.163 ( 0.000 -1.048 -0.146) 1.058 22.355 ( 0.000 -0.126 0.229) 0.261 22.359 ( 0.000 -0.110 -0.210) 0.237 22.377 ( 0.000 -0.418 0.027) 0.419 22.378 ( 0.000 -0.366 -0.043) 0.368 30.365 ( 0.000 3.689 1.117) 3.855 30.380 ( 0.000 4.103 -0.733) 4.168 30.570 ( 0.000 2.080 -1.053) 2.331 30.614 ( 0.000 3.758 -5.214) 6.427 31.221 ( 0.000 0.657 3.506) 3.567 31.276 ( 0.000 0.869 -1.625) 1.843 31.855 ( 0.000 2.684 3.379) 4.315 31.932 ( 0.000 3.333 -4.299) 5.440 32.763 ( 0.000 -3.132 11.387) 11.810 32.932 ( 0.000 -3.849 -5.324) 6.569 33.080 ( 0.000 -5.578 13.197) 14.327 33.353 ( 0.000 -9.662 -14.383) 17.327 ======================= Grid point 146 (53/60) ======================= q-point: ( 0.20 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 2.636 3.050 2.447) 4.716 0.971 ( 5.387 3.749 -0.024) 6.563 1.022 ( 3.048 9.251 5.439) 11.156 1.147 ( 6.802 9.207 -3.704) 12.032 1.328 ( -0.457 4.379 4.534) 6.320 1.350 ( 3.729 3.386 4.061) 6.470 1.468 ( -1.564 2.453 -0.897) 3.044 1.553 ( 0.018 -5.229 -6.075) 8.016 1.574 ( -0.506 -0.757 2.337) 2.508 1.598 ( -1.699 4.622 -1.062) 5.037 1.828 ( 0.797 6.135 0.161) 6.189 1.849 ( 0.143 5.004 -1.668) 5.277 2.019 ( -3.531 -2.208 6.245) 7.506 2.044 ( -2.809 -2.459 4.320) 5.709 2.130 ( -6.608 -2.106 0.350) 6.944 2.173 ( -4.336 -4.697 -2.574) 6.891 2.367 ( 0.574 2.150 6.748) 7.106 2.434 ( 4.746 -6.037 5.876) 9.669 2.458 ( -1.081 -0.045 -1.127) 1.562 2.565 ( 3.498 -1.166 -3.454) 5.052 2.620 ( 0.387 -1.064 1.109) 1.585 2.623 ( 2.266 1.702 0.407) 2.863 2.650 ( 5.057 0.496 -2.445) 5.639 2.712 ( 3.896 2.589 -5.387) 7.134 2.906 ( -1.336 -1.433 0.509) 2.025 2.927 ( -1.314 -0.712 -1.316) 1.991 3.091 ( -0.140 1.281 1.848) 2.253 3.122 ( -0.172 1.613 -1.036) 1.925 3.181 ( -4.858 4.825 0.466) 6.863 3.189 ( -4.550 5.803 -0.125) 7.375 3.283 ( -2.126 1.603 7.121) 7.602 3.420 ( -2.087 0.392 -4.987) 5.420 3.448 ( 2.086 1.570 0.486) 2.656 3.475 ( 1.669 2.144 -2.541) 3.720 3.648 ( 2.434 -5.474 1.236) 6.117 3.718 ( -0.392 -7.410 -5.608) 9.302 10.011 ( 0.251 -0.222 0.075) 0.343 10.015 ( 0.324 -0.330 -0.301) 0.552 10.101 ( -0.518 -1.280 1.369) 1.944 10.131 ( -1.072 -1.749 -1.581) 2.589 10.177 ( 0.809 1.152 0.308) 1.441 10.190 ( 0.644 1.328 -0.926) 1.742 10.320 ( -0.219 1.013 0.787) 1.302 10.335 ( -0.451 1.098 -0.711) 1.384 14.761 ( -0.426 -0.493 0.324) 0.728 14.766 ( -0.323 -0.391 -0.195) 0.544 14.816 ( -1.272 0.584 -0.022) 1.399 14.818 ( -1.608 0.696 -0.147) 1.758 14.941 ( -0.141 -0.013 -0.162) 0.216 14.942 ( -0.137 0.022 -0.318) 0.346 14.980 ( -0.198 0.328 0.283) 0.476 14.981 ( -0.247 0.305 0.221) 0.450 15.123 ( 0.570 -0.007 0.297) 0.643 15.129 ( 0.527 -0.073 -0.299) 0.611 15.176 ( 1.425 -1.394 0.622) 2.088 15.184 ( 1.497 -1.584 -0.118) 2.182 22.355 ( -0.011 -0.133 0.185) 0.228 22.358 ( -0.089 -0.122 -0.167) 0.226 22.377 ( -0.020 -0.420 0.010) 0.421 22.377 ( -0.039 -0.377 -0.042) 0.381 30.365 ( 0.016 3.657 0.851) 3.755 30.378 ( -0.199 4.007 -0.722) 4.076 30.569 ( 0.007 1.949 -1.321) 2.355 30.606 ( -0.653 3.279 -4.917) 5.946 31.294 ( 6.606 2.485 5.197) 8.765 31.372 ( 8.298 2.034 -2.619) 8.936 31.881 ( 0.632 3.801 3.472) 5.186 31.938 ( 0.545 5.401 -2.191) 5.853 32.604 ( -11.796 -2.511 8.948) 15.018 32.696 ( -13.026 -1.406 0.124) 13.102 33.250 ( 7.870 -11.221 3.800) 14.223 33.398 ( 2.655 -11.952 -10.668) 16.239 ======================= Grid point 147 (54/60) ======================= q-point: ( 0.40 0.22 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 3.600 6.758 4.232) 8.748 1.051 ( -0.365 6.955 1.313) 7.088 1.133 ( 6.635 4.377 1.632) 8.114 1.243 ( -1.896 6.154 -5.508) 8.474 1.316 ( 2.594 3.065 5.177) 6.551 1.394 ( -4.207 3.019 -0.992) 5.273 1.465 ( 5.513 -0.960 4.603) 7.246 1.539 ( -1.513 -5.560 -0.527) 5.786 1.598 ( 3.528 2.232 2.602) 4.919 1.656 ( 5.523 5.696 -3.769) 8.784 1.762 ( -6.441 3.970 2.425) 7.945 1.815 ( -3.730 5.433 -2.576) 7.076 1.963 ( -0.049 0.759 1.273) 1.484 1.990 ( -3.861 -0.232 0.349) 3.884 2.037 ( 0.185 -2.824 1.710) 3.306 2.076 ( -3.637 -3.746 -0.837) 5.288 2.403 ( 2.106 -0.630 3.470) 4.108 2.435 ( -0.874 -0.797 -0.331) 1.229 2.503 ( 1.821 -6.554 4.340) 8.069 2.553 ( -2.778 -6.705 0.576) 7.280 2.670 ( 2.385 2.043 4.126) 5.185 2.673 ( 2.689 0.658 3.589) 4.533 2.789 ( 5.478 2.636 -1.894) 6.367 2.834 ( 5.595 3.068 -2.253) 6.767 2.867 ( -2.298 0.438 -2.209) 3.217 2.892 ( -1.265 3.448 -2.397) 4.386 3.020 ( -4.386 4.986 0.198) 6.644 3.046 ( -5.155 5.825 -1.803) 7.984 3.150 ( 1.944 1.090 2.200) 3.131 3.191 ( 2.459 2.546 -1.003) 3.679 3.224 ( -1.663 -0.713 3.459) 3.903 3.322 ( -5.970 1.937 -4.450) 7.694 3.493 ( 1.381 1.389 -0.166) 1.966 3.502 ( 0.544 1.489 -1.136) 1.950 3.696 ( 1.638 -7.312 -1.115) 7.576 3.715 ( -0.167 -8.256 -2.869) 8.742 10.018 ( 0.324 -0.251 0.108) 0.424 10.021 ( 0.121 -0.317 -0.166) 0.378 10.094 ( 0.058 -1.170 0.365) 1.227 10.107 ( -0.994 -1.395 -0.848) 1.912 10.195 ( 0.640 1.914 -0.086) 2.020 10.200 ( 0.190 2.060 -0.622) 2.160 10.317 ( 0.027 0.410 0.339) 0.533 10.323 ( -0.504 0.511 -0.305) 0.780 14.755 ( -0.008 -0.565 0.418) 0.703 14.759 ( -0.284 -0.551 -0.004) 0.620 14.787 ( -0.807 0.471 -0.045) 0.936 14.790 ( -0.910 0.408 -0.331) 1.050 14.938 ( -0.040 -0.052 -0.147) 0.161 14.939 ( -0.103 -0.030 -0.226) 0.250 14.976 ( -0.142 0.706 0.177) 0.742 14.976 ( -0.141 0.711 0.161) 0.742 15.135 ( 0.406 -0.194 0.087) 0.458 15.138 ( 0.192 -0.209 -0.152) 0.322 15.207 ( 0.998 -2.213 0.687) 2.523 15.211 ( 0.664 -2.327 0.276) 2.436 22.355 ( 0.032 -0.143 0.075) 0.165 22.356 ( -0.091 -0.140 -0.059) 0.177 22.376 ( -0.009 -0.419 -0.020) 0.420 22.377 ( -0.032 -0.402 -0.037) 0.405 30.367 ( 0.150 3.647 0.222) 3.656 30.372 ( -0.299 3.785 -0.419) 3.820 30.574 ( 0.480 1.958 -2.350) 3.097 30.589 ( -0.832 2.445 -3.830) 4.619 31.493 ( 10.529 6.722 7.170) 14.403 31.589 ( 8.046 7.068 -2.271) 10.947 31.813 ( -4.233 4.328 6.712) 9.039 31.911 ( -5.808 5.632 -3.182) 8.693 32.400 ( -3.520 -2.564 5.920) 7.349 32.460 ( -7.476 -1.512 -0.047) 7.628 33.379 ( 3.917 -15.700 -1.640) 16.265 33.426 ( -0.404 -15.378 -6.305) 16.625 ======================= Grid point 150 (55/60) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.000 0.169 4.334) 4.337 0.933 ( 0.000 0.133 -3.851) 3.854 1.257 ( 0.000 9.608 1.450) 9.717 1.261 ( 0.000 -1.910 3.121) 3.660 1.304 ( 0.000 7.884 4.764) 9.211 1.418 ( 0.000 -4.149 -1.288) 4.344 1.460 ( 0.000 6.231 1.385) 6.383 1.546 ( 0.000 6.767 -3.568) 7.650 1.654 ( 0.000 3.914 4.588) 6.031 1.749 ( 0.000 5.263 -4.463) 6.900 1.862 ( 0.000 -2.900 1.757) 3.391 1.902 ( 0.000 0.193 -2.720) 2.727 1.953 ( 0.000 -2.679 7.150) 7.635 2.071 ( 0.000 -3.051 -2.851) 4.175 2.135 ( 0.000 -4.524 -1.772) 4.859 2.147 ( 0.000 -6.280 -0.306) 6.287 2.248 ( 0.000 -0.121 6.741) 6.743 2.364 ( 0.000 -4.626 -4.232) 6.270 2.520 ( 0.000 7.375 7.686) 10.652 2.563 ( 0.000 -1.591 -0.098) 1.594 2.577 ( 0.000 -1.554 -0.937) 1.815 2.586 ( 0.000 4.900 0.368) 4.914 2.701 ( 0.000 4.763 0.861) 4.840 2.774 ( 0.000 7.896 -4.709) 9.193 2.904 ( 0.000 -1.175 0.700) 1.368 2.911 ( 0.000 -0.301 -0.014) 0.301 3.096 ( 0.000 2.221 -0.317) 2.244 3.107 ( 0.000 0.049 -0.753) 0.754 3.292 ( 0.000 -2.940 4.212) 5.137 3.348 ( 0.000 -0.918 3.893) 4.000 3.367 ( 0.000 -1.206 -3.540) 3.740 3.407 ( 0.000 2.651 -1.116) 2.877 3.440 ( 0.000 3.747 0.658) 3.805 3.488 ( 0.000 0.510 -3.000) 3.043 3.543 ( 0.000 -2.099 1.045) 2.344 3.589 ( 0.000 -6.944 -4.684) 8.376 10.006 ( 0.000 -0.032 0.008) 0.032 10.007 ( 0.000 -0.050 -0.137) 0.146 10.082 ( 0.000 -1.106 1.012) 1.499 10.106 ( 0.000 -1.833 -1.319) 2.259 10.181 ( 0.000 0.563 0.462) 0.728 10.193 ( 0.000 0.306 -0.754) 0.814 10.355 ( 0.000 1.702 0.545) 1.787 10.369 ( 0.000 1.347 -0.811) 1.572 14.765 ( 0.000 0.231 0.285) 0.367 14.770 ( 0.000 0.211 -0.177) 0.275 14.846 ( 0.000 0.612 0.329) 0.694 14.854 ( 0.000 0.614 -0.412) 0.740 14.940 ( 0.000 -0.327 -0.124) 0.349 14.944 ( 0.000 -0.075 -0.503) 0.509 14.977 ( 0.000 -0.469 0.334) 0.576 14.979 ( 0.000 -0.387 0.206) 0.439 15.119 ( 0.000 0.007 0.179) 0.179 15.122 ( 0.000 0.016 -0.066) 0.068 15.141 ( 0.000 -0.731 0.201) 0.759 15.143 ( 0.000 -0.864 0.025) 0.864 22.354 ( 0.000 0.023 0.226) 0.228 22.359 ( 0.000 0.027 -0.228) 0.229 22.368 ( 0.000 -0.414 0.086) 0.422 22.371 ( 0.000 -0.345 -0.100) 0.359 30.434 ( 0.000 3.124 0.315) 3.140 30.458 ( 0.000 3.614 -2.527) 4.410 30.586 ( 0.000 -0.350 -0.797) 0.870 30.651 ( 0.000 -0.165 -7.353) 7.355 31.249 ( 0.000 1.997 3.932) 4.410 31.296 ( 0.000 1.025 -0.655) 1.217 31.924 ( 0.000 4.087 4.384) 5.993 32.003 ( 0.000 3.468 -3.446) 4.889 32.696 ( 0.000 -3.447 9.671) 10.267 32.843 ( 0.000 -5.451 -4.278) 6.930 33.000 ( 0.000 -1.797 9.166) 9.340 33.172 ( 0.000 -7.626 -8.611) 11.503 ======================= Grid point 151 (56/60) ======================= q-point: ( 0.20 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 7.106 1.197 4.203) 8.343 1.022 ( 7.077 1.331 -3.566) 8.036 1.229 ( -0.753 8.715 3.937) 9.592 1.279 ( 1.630 -1.452 1.624) 2.721 1.350 ( 2.353 5.753 2.520) 6.707 1.432 ( 0.766 -3.965 -2.001) 4.507 1.479 ( 0.081 6.130 3.942) 7.288 1.577 ( -1.184 6.015 -2.909) 6.786 1.610 ( 0.566 4.442 4.532) 6.371 1.707 ( -0.522 5.124 -3.908) 6.465 1.873 ( 0.544 -1.984 1.825) 2.750 1.920 ( 0.599 0.979 -2.633) 2.873 1.969 ( 0.497 -2.819 4.417) 5.263 2.011 ( -3.124 0.361 2.018) 3.737 2.085 ( -5.235 -3.309 -2.146) 6.554 2.091 ( -3.267 -2.286 -3.303) 5.178 2.313 ( 3.718 -4.745 5.706) 8.301 2.393 ( 1.127 -3.834 -1.154) 4.159 2.476 ( -2.927 4.942 5.533) 7.975 2.549 ( -3.979 1.866 -0.155) 4.397 2.595 ( 3.735 -0.990 -0.382) 3.883 2.623 ( 3.966 -1.921 -2.027) 4.850 2.716 ( 1.882 4.671 2.625) 5.679 2.794 ( 1.901 4.365 -4.179) 6.335 2.890 ( -0.500 -0.242 1.876) 1.956 2.926 ( 0.421 -0.025 -1.697) 1.749 3.124 ( 2.203 3.236 0.268) 3.924 3.135 ( 2.452 1.211 -0.355) 2.757 3.223 ( -5.376 -2.350 2.247) 6.283 3.264 ( -6.086 -1.296 -1.243) 6.345 3.341 ( -2.523 4.337 1.727) 5.306 3.406 ( -1.058 0.303 -3.627) 3.790 3.469 ( 2.149 0.283 0.994) 2.384 3.503 ( 0.944 -0.244 -2.198) 2.405 3.562 ( 1.108 -2.417 0.476) 2.701 3.583 ( -0.085 -4.961 -2.078) 5.380 10.009 ( 0.281 0.014 0.058) 0.287 10.011 ( 0.351 -0.016 -0.214) 0.412 10.077 ( -0.408 -1.088 0.825) 1.425 10.096 ( -0.764 -1.658 -1.079) 2.121 10.198 ( 1.395 0.840 0.365) 1.669 10.210 ( 1.335 0.623 -0.836) 1.694 10.345 ( -0.903 1.331 0.510) 1.688 10.357 ( -0.996 1.044 -0.758) 1.630 14.759 ( -0.403 0.306 0.376) 0.630 14.765 ( -0.322 0.260 -0.237) 0.477 14.828 ( -1.413 0.537 0.116) 1.516 14.832 ( -1.733 0.595 -0.197) 1.843 14.938 ( -0.080 -0.176 -0.045) 0.199 14.942 ( -0.121 0.022 -0.443) 0.460 14.979 ( 0.082 -0.427 0.304) 0.531 14.980 ( 0.070 -0.323 0.197) 0.384 15.123 ( 0.374 -0.009 0.235) 0.442 15.127 ( 0.356 -0.138 -0.169) 0.418 15.150 ( 0.720 -1.135 0.403) 1.403 15.154 ( 0.764 -1.253 -0.025) 1.468 22.353 ( -0.019 0.020 0.178) 0.180 22.357 ( -0.103 0.024 -0.185) 0.213 22.368 ( -0.022 -0.415 0.059) 0.420 22.370 ( -0.060 -0.358 -0.088) 0.374 30.433 ( -0.030 3.097 -0.026) 3.098 30.454 ( -0.367 3.563 -2.482) 4.358 30.581 ( -0.244 -0.610 -1.093) 1.275 30.635 ( -1.294 -0.444 -6.529) 6.671 31.354 ( 9.322 3.284 4.795) 10.985 31.412 ( 10.160 1.707 -1.020) 10.353 31.980 ( 3.467 5.914 4.997) 8.483 32.061 ( 4.216 6.445 -2.912) 8.234 32.552 ( -11.534 -2.807 8.662) 14.695 32.666 ( -11.827 -2.011 -2.166) 12.190 33.043 ( 1.183 -8.596 4.881) 9.956 33.163 ( -1.369 -10.727 -7.294) 13.044 ======================= Grid point 152 (57/60) ======================= q-point: ( 0.40 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 6.588 4.788 4.015) 9.080 1.185 ( 3.848 4.375 -3.659) 6.880 1.229 ( 2.230 5.818 6.282) 8.847 1.310 ( -0.354 0.093 1.223) 1.276 1.382 ( 1.214 3.995 1.458) 4.422 1.429 ( -0.708 -0.867 1.142) 1.599 1.445 ( -1.610 -0.510 0.682) 1.822 1.476 ( -5.025 2.356 -0.906) 5.624 1.704 ( 6.069 6.498 4.150) 9.812 1.786 ( 3.821 6.169 -3.662) 8.128 1.854 ( -2.523 3.869 3.109) 5.568 1.918 ( 0.254 1.631 -1.542) 2.259 1.935 ( -3.147 -0.141 0.973) 3.297 1.966 ( -1.848 -1.013 1.537) 2.608 2.004 ( -0.693 -2.325 -2.850) 3.743 2.025 ( -2.087 -0.726 -2.765) 3.540 2.358 ( 0.992 -5.124 5.509) 7.589 2.394 ( -1.240 -5.177 1.292) 5.478 2.421 ( -0.973 1.043 3.013) 3.334 2.453 ( -3.371 0.172 0.572) 3.424 2.685 ( 3.554 0.315 1.551) 3.890 2.720 ( 1.418 2.395 0.843) 2.908 2.781 ( 4.393 -1.907 -0.772) 4.851 2.839 ( -0.049 -0.969 -3.601) 3.730 2.912 ( 4.662 1.520 0.669) 4.949 2.947 ( 2.561 -0.284 -1.860) 3.178 3.070 ( -6.433 -1.994 0.921) 6.798 3.098 ( -8.237 -2.030 -1.838) 8.681 3.194 ( 3.273 4.541 0.575) 5.627 3.220 ( 3.821 2.852 -1.633) 5.040 3.277 ( -2.704 5.001 1.480) 5.875 3.336 ( -4.706 1.091 -3.769) 6.128 3.517 ( 1.846 0.312 0.725) 2.007 3.530 ( 0.885 0.702 -0.469) 1.223 3.576 ( 0.216 -4.163 -0.037) 4.169 3.583 ( -0.255 -4.252 -0.681) 4.314 10.016 ( 0.346 0.124 0.051) 0.371 10.019 ( 0.199 0.122 -0.186) 0.298 10.070 ( -0.076 -1.237 0.274) 1.269 10.078 ( -0.750 -1.436 -0.537) 1.707 10.233 ( 1.450 1.754 -0.003) 2.276 10.240 ( 0.968 1.773 -0.747) 2.154 10.323 ( -0.734 0.157 0.291) 0.805 10.330 ( -1.226 0.147 -0.474) 1.323 14.754 ( 0.051 0.478 0.405) 0.629 14.759 ( -0.251 0.457 -0.078) 0.528 14.796 ( -1.000 0.361 0.036) 1.064 14.798 ( -1.045 0.329 -0.195) 1.113 14.938 ( 0.037 0.055 -0.107) 0.126 14.939 ( -0.121 0.132 -0.285) 0.337 14.980 ( 0.041 -0.286 0.248) 0.381 14.981 ( -0.001 -0.240 0.191) 0.306 15.131 ( 0.305 -0.152 0.111) 0.358 15.133 ( 0.151 -0.200 -0.069) 0.260 15.165 ( 0.507 -1.780 0.418) 1.897 15.167 ( 0.316 -1.847 0.186) 1.883 22.353 ( 0.029 0.015 0.059) 0.068 22.355 ( -0.101 0.016 -0.077) 0.128 22.368 ( 0.002 -0.409 0.002) 0.409 22.368 ( -0.057 -0.386 -0.052) 0.394 30.435 ( 0.219 3.142 -0.897) 3.275 30.443 ( -0.515 3.349 -1.903) 3.886 30.584 ( 0.537 -0.878 -2.465) 2.672 30.604 ( -1.292 -0.806 -4.595) 4.841 31.630 ( 14.741 6.314 6.615) 17.347 31.710 ( 15.725 4.317 -1.440) 16.370 31.938 ( -9.160 7.995 8.099) 14.609 32.055 ( -10.355 8.201 -3.483) 13.661 32.359 ( -0.123 -1.110 6.782) 6.873 32.450 ( -6.440 0.840 -2.061) 6.814 33.054 ( 0.944 -16.056 0.156) 16.084 33.106 ( -3.278 -15.932 -4.958) 17.004 ======================= Grid point 155 (58/60) ======================= q-point: ( 0.00 0.44 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 0.000 2.177 2.943) 3.661 0.922 ( 0.000 -1.515 -1.120) 1.884 1.208 ( 0.000 -0.227 1.952) 1.965 1.260 ( 0.000 -4.579 -2.847) 5.392 1.452 ( 0.000 4.206 0.757) 4.273 1.454 ( 0.000 3.805 0.290) 3.816 1.595 ( 0.000 6.404 6.498) 9.123 1.665 ( 0.000 2.945 0.926) 3.087 1.746 ( 0.000 2.984 2.664) 4.000 1.782 ( 0.000 -0.011 4.578) 4.578 1.799 ( 0.000 -2.529 -1.559) 2.971 1.878 ( 0.000 -1.581 -2.576) 3.022 1.912 ( 0.000 0.130 4.615) 4.617 2.003 ( 0.000 -5.071 1.518) 5.293 2.057 ( 0.000 -1.791 -3.656) 4.071 2.060 ( 0.000 -1.810 -8.242) 8.439 2.261 ( 0.000 1.105 1.906) 2.203 2.294 ( 0.000 -2.384 -1.217) 2.676 2.532 ( 0.000 -0.798 -0.988) 1.270 2.541 ( 0.000 -1.546 -1.689) 2.290 2.646 ( 0.000 4.048 4.705) 6.207 2.665 ( 0.000 2.029 2.073) 2.901 2.807 ( 0.000 4.763 5.660) 7.398 2.869 ( 0.000 -1.788 4.770) 5.094 2.919 ( 0.000 4.320 -3.809) 5.759 2.928 ( 0.000 1.627 -1.076) 1.951 3.140 ( 0.000 3.451 1.315) 3.693 3.178 ( 0.000 4.454 -1.942) 4.859 3.231 ( 0.000 -1.283 -0.293) 1.316 3.273 ( 0.000 -3.605 2.940) 4.652 3.280 ( 0.000 -4.874 -4.502) 6.635 3.368 ( 0.000 -8.068 -5.542) 9.788 3.507 ( 0.000 2.110 0.336) 2.137 3.508 ( 0.000 2.138 0.202) 2.147 3.526 ( 0.000 -0.354 0.187) 0.400 3.527 ( 0.000 -0.271 0.186) 0.329 10.007 ( 0.000 0.096 0.025) 0.099 10.007 ( 0.000 0.035 -0.061) 0.071 10.068 ( 0.000 -0.204 0.212) 0.295 10.077 ( 0.000 -1.015 -0.609) 1.184 10.190 ( 0.000 0.334 0.176) 0.377 10.195 ( 0.000 -0.130 -0.287) 0.315 10.383 ( 0.000 0.899 -0.019) 0.899 10.388 ( 0.000 0.417 -0.500) 0.651 14.772 ( 0.000 0.372 0.223) 0.434 14.775 ( 0.000 0.160 -0.004) 0.160 14.855 ( 0.000 0.363 0.135) 0.387 14.860 ( 0.000 -0.030 -0.289) 0.290 14.935 ( 0.000 0.041 0.079) 0.089 14.940 ( 0.000 -0.297 -0.367) 0.472 14.969 ( 0.000 -0.186 0.159) 0.245 14.971 ( 0.000 -0.303 -0.014) 0.304 15.117 ( 0.000 -0.081 0.104) 0.132 15.119 ( 0.000 -0.216 -0.042) 0.220 15.133 ( 0.000 -0.173 0.136) 0.221 15.133 ( 0.000 -0.173 0.136) 0.220 22.356 ( 0.000 0.188 0.207) 0.279 22.360 ( 0.000 0.153 -0.205) 0.256 22.361 ( 0.000 -0.322 0.148) 0.355 22.365 ( 0.000 -0.259 -0.162) 0.306 30.489 ( 0.000 2.379 -0.210) 2.388 30.513 ( 0.000 1.021 -2.246) 2.467 30.575 ( 0.000 0.442 -3.256) 3.286 30.618 ( 0.000 -2.659 -7.050) 7.535 31.289 ( 0.000 1.724 3.040) 3.495 31.308 ( 0.000 -0.072 1.216) 1.218 32.006 ( 0.000 3.665 3.735) 5.233 32.046 ( 0.000 0.181 0.045) 0.187 32.655 ( 0.000 0.315 3.383) 3.397 32.722 ( 0.000 -5.769 -2.744) 6.389 33.006 ( 0.000 1.850 4.866) 5.206 33.061 ( 0.000 -3.805 -1.015) 3.938 ======================= Grid point 156 (59/60) ======================= q-point: ( 0.20 0.44 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 8.314 2.473 3.212) 9.249 1.025 ( 8.251 -1.222 -0.594) 8.362 1.243 ( 2.811 -0.057 1.323) 3.107 1.277 ( 1.367 -2.499 -1.561) 3.248 1.439 ( 0.082 3.332 1.739) 3.760 1.450 ( -0.268 2.454 0.798) 2.595 1.584 ( -4.464 4.597 5.007) 8.132 1.653 ( -6.007 -0.281 0.063) 6.014 1.723 ( 3.585 5.244 4.206) 7.619 1.760 ( 5.637 0.502 1.463) 5.846 1.856 ( 0.868 0.645 -0.415) 1.159 1.898 ( -0.464 -3.419 2.774) 4.427 1.910 ( -0.007 0.813 -0.514) 0.962 1.988 ( -2.114 -4.525 -0.714) 5.045 2.046 ( 0.033 1.316 -3.942) 4.156 2.073 ( -0.142 -0.974 -5.241) 5.333 2.265 ( 1.029 0.090 2.719) 2.909 2.306 ( 0.887 -3.630 -1.101) 3.896 2.542 ( 0.233 -0.849 1.100) 1.409 2.551 ( -1.315 -0.699 1.226) 1.929 2.613 ( -0.269 3.012 2.181) 3.729 2.633 ( -1.806 1.885 1.225) 2.883 2.803 ( 0.020 4.062 3.501) 5.362 2.868 ( 0.170 -2.175 3.268) 3.930 2.879 ( -1.834 4.134 -3.339) 5.622 2.926 ( -0.747 -0.312 -2.348) 2.484 3.119 ( -4.594 -2.579 2.141) 5.687 3.155 ( -6.139 -6.023 -0.915) 8.648 3.224 ( 2.879 4.712 -1.831) 5.818 3.231 ( 2.819 4.823 -2.331) 6.053 3.349 ( 1.932 -2.826 -0.305) 3.437 3.384 ( 0.562 -4.846 -3.214) 5.842 3.496 ( -0.149 2.294 0.695) 2.401 3.502 ( -0.076 2.386 0.087) 2.389 3.535 ( 0.324 -1.245 0.496) 1.379 3.540 ( 0.470 -1.249 -0.036) 1.335 10.011 ( 0.401 0.174 0.044) 0.439 10.013 ( 0.450 0.059 -0.111) 0.467 10.062 ( -0.526 -0.281 0.198) 0.629 10.069 ( -0.623 -0.956 -0.504) 1.247 10.210 ( 1.787 0.444 0.104) 1.844 10.215 ( 1.785 -0.024 -0.368) 1.823 10.367 ( -1.407 0.757 -0.032) 1.598 10.372 ( -1.417 0.292 -0.499) 1.530 14.769 ( -0.233 0.468 0.262) 0.585 14.772 ( -0.193 0.199 -0.033) 0.279 14.836 ( -1.601 0.234 0.069) 1.620 14.838 ( -1.762 0.031 -0.142) 1.768 14.938 ( 0.242 0.239 0.093) 0.353 14.943 ( 0.217 -0.057 -0.356) 0.420 14.968 ( -0.096 -0.372 0.208) 0.437 14.971 ( -0.072 -0.473 -0.015) 0.478 15.122 ( 0.377 -0.041 0.103) 0.393 15.123 ( 0.361 -0.173 -0.028) 0.401 15.135 ( 0.243 -0.281 0.227) 0.435 15.137 ( 0.270 -0.445 0.035) 0.522 22.356 ( -0.022 0.188 0.161) 0.249 22.359 ( -0.100 0.161 -0.168) 0.253 22.361 ( -0.021 -0.323 0.110) 0.342 22.364 ( -0.082 -0.272 -0.138) 0.316 30.489 ( 0.032 2.476 -0.576) 2.542 30.513 ( -0.045 1.508 -2.779) 3.162 30.561 ( -1.019 -0.304 -2.621) 2.828 30.600 ( -1.429 -2.647 -6.191) 6.883 31.411 ( 10.682 2.111 3.275) 11.371 31.432 ( 10.892 0.064 1.184) 10.956 32.102 ( 7.272 5.651 5.178) 10.565 32.156 ( 9.253 1.499 0.544) 9.389 32.515 ( -12.132 0.563 3.103) 12.535 32.591 ( -10.285 -5.382 -3.623) 12.160 32.947 ( -5.508 -0.676 3.883) 6.773 32.999 ( -5.688 -5.490 -1.579) 8.061 ======================= Grid point 157 (60/60) ======================= q-point: ( 0.40 0.44 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 8.473 2.897 3.064) 9.464 1.218 ( 7.660 -0.494 0.448) 7.689 1.298 ( 0.030 0.372 0.344) 0.508 1.303 ( 0.614 0.151 0.630) 0.892 1.441 ( -0.088 1.926 3.095) 3.646 1.453 ( 0.483 1.296 1.960) 2.399 1.470 ( -3.776 3.904 4.419) 7.002 1.522 ( -5.375 0.142 -0.272) 5.383 1.807 ( 2.381 3.519 4.918) 6.499 1.848 ( -1.359 1.483 0.499) 2.072 1.877 ( 0.113 -3.583 2.967) 4.654 1.902 ( 2.570 -1.196 -2.260) 3.625 1.921 ( 1.464 -0.059 -0.737) 1.640 1.944 ( 2.903 -0.431 -3.364) 4.464 2.020 ( -3.409 2.254 -2.688) 4.892 2.036 ( -3.069 0.627 -3.370) 4.601 2.316 ( 3.270 0.888 2.790) 4.389 2.332 ( 1.805 -0.536 1.358) 2.321 2.449 ( -4.986 0.550 3.564) 6.154 2.461 ( -5.449 -0.633 2.533) 6.042 2.687 ( 5.264 0.552 0.396) 5.307 2.716 ( 7.045 -2.212 -2.326) 7.742 2.787 ( -2.730 3.150 1.557) 4.450 2.835 ( -2.668 -0.250 -2.428) 3.615 2.901 ( 2.679 -1.278 -0.310) 2.984 2.915 ( 0.866 -1.869 -1.330) 2.452 2.995 ( -5.518 -3.375 -0.131) 6.470 3.002 ( -6.778 -4.742 -1.112) 8.347 3.299 ( 2.906 4.650 -0.713) 5.529 3.302 ( 3.060 4.381 -1.040) 5.444 3.355 ( -0.971 1.342 -0.321) 1.687 3.370 ( -1.753 0.265 -1.669) 2.435 3.509 ( 1.063 0.191 0.711) 1.293 3.514 ( 0.930 -0.369 0.230) 1.027 3.533 ( -0.452 -1.380 0.621) 1.580 3.538 ( -0.589 -1.651 0.055) 1.754 10.023 ( 0.593 0.463 0.040) 0.754 10.025 ( 0.544 0.384 -0.180) 0.690 10.049 ( -0.542 -0.736 0.123) 0.922 10.053 ( -0.766 -1.011 -0.288) 1.301 10.261 ( 2.511 0.932 -0.057) 2.679 10.265 ( 2.438 0.573 -0.482) 2.550 10.325 ( -2.218 0.135 -0.036) 2.222 10.329 ( -2.284 -0.218 -0.455) 2.339 14.769 ( 0.345 0.760 0.271) 0.877 14.772 ( 0.255 0.542 -0.037) 0.600 14.798 ( -1.444 -0.105 0.116) 1.452 14.799 ( -1.401 -0.189 -0.048) 1.415 14.944 ( 0.281 0.659 0.025) 0.717 14.947 ( 0.083 0.614 -0.232) 0.662 14.966 ( -0.042 -0.914 0.205) 0.938 14.968 ( -0.155 -0.882 0.033) 0.896 15.130 ( 0.284 0.073 0.083) 0.305 15.131 ( 0.235 0.025 0.019) 0.237 15.140 ( 0.145 -0.716 0.184) 0.754 15.141 ( 0.057 -0.783 0.069) 0.788 22.355 ( 0.025 0.184 0.048) 0.192 22.357 ( -0.098 0.175 -0.079) 0.215 22.361 ( 0.015 -0.318 0.027) 0.319 22.362 ( -0.081 -0.298 -0.068) 0.316 30.493 ( 0.425 2.765 -1.694) 3.270 30.506 ( -0.623 2.936 -3.135) 4.340 30.549 ( 0.211 -2.266 -2.357) 3.276 30.567 ( -1.318 -2.604 -4.297) 5.194 31.727 ( 17.161 3.246 4.392) 18.009 31.756 ( 17.772 0.392 1.531) 17.842 32.095 ( -13.116 6.673 7.717) 16.617 32.166 ( -18.507 0.697 2.298) 18.662 32.401 ( 11.483 6.330 1.588) 13.208 32.486 ( 4.209 1.134 -5.310) 6.870 32.782 ( -7.504 -8.826 1.791) 11.723 32.826 ( -8.969 -10.934 -2.663) 14.391 =================== 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 3/22680 10.0 15.508 13.028 11.335 0.000 0.000 -0.000 3/22680 20.0 3.566 3.450 2.575 0.000 0.000 -0.000 3/22680 30.0 1.830 1.824 1.336 0.000 0.000 -0.000 3/22680 40.0 1.250 1.272 0.925 0.000 0.000 -0.000 3/22680 50.0 1.008 1.049 0.749 0.000 0.000 -0.000 3/22680 60.0 0.941 1.007 0.692 0.000 0.000 -0.000 3/22680 70.0 0.989 1.088 0.712 0.000 0.000 -0.000 3/22680 80.0 1.104 1.240 0.776 0.000 0.000 -0.000 3/22680 90.0 1.246 1.420 0.858 0.000 0.000 -0.000 3/22680 100.0 1.388 1.597 0.941 0.000 0.000 -0.000 3/22680 110.0 1.514 1.754 1.014 0.000 0.000 -0.000 3/22680 120.0 1.615 1.881 1.070 0.000 0.000 0.000 3/22680 130.0 1.687 1.976 1.108 0.000 0.000 0.000 3/22680 140.0 1.732 2.040 1.127 0.000 0.000 0.000 3/22680 150.0 1.752 2.075 1.130 0.000 0.000 0.000 3/22680 160.0 1.751 2.086 1.118 0.000 0.000 0.000 3/22680 170.0 1.732 2.076 1.095 0.000 0.000 0.000 3/22680 180.0 1.701 2.051 1.065 0.000 0.000 -0.000 3/22680 190.0 1.661 2.013 1.029 0.000 0.000 -0.000 3/22680 200.0 1.615 1.966 0.990 0.000 0.000 -0.000 3/22680 210.0 1.566 1.913 0.950 0.000 0.000 -0.000 3/22680 220.0 1.515 1.856 0.910 0.000 0.000 -0.000 3/22680 230.0 1.463 1.798 0.870 0.000 0.000 -0.000 3/22680 240.0 1.413 1.738 0.833 0.000 0.000 -0.000 3/22680 250.0 1.363 1.679 0.796 0.000 0.000 -0.000 3/22680 260.0 1.315 1.622 0.762 0.000 0.000 -0.000 3/22680 270.0 1.269 1.565 0.730 0.000 0.000 -0.000 3/22680 280.0 1.225 1.511 0.700 0.000 0.000 -0.000 3/22680 290.0 1.183 1.459 0.672 0.000 0.000 -0.000 3/22680 300.0 1.143 1.409 0.645 0.000 0.000 -0.000 3/22680 310.0 1.105 1.362 0.620 0.000 0.000 -0.000 3/22680 320.0 1.069 1.317 0.597 0.000 0.000 -0.000 3/22680 330.0 1.036 1.274 0.576 0.000 0.000 -0.000 3/22680 340.0 1.003 1.233 0.555 0.000 0.000 -0.000 3/22680 350.0 0.973 1.195 0.536 0.000 0.000 -0.000 3/22680 360.0 0.944 1.158 0.519 0.000 0.000 -0.000 3/22680 370.0 0.917 1.124 0.502 0.000 0.000 -0.000 3/22680 380.0 0.891 1.091 0.487 0.000 0.000 -0.000 3/22680 390.0 0.867 1.060 0.472 0.000 0.000 -0.000 3/22680 400.0 0.844 1.031 0.458 0.000 0.000 -0.000 3/22680 410.0 0.822 1.003 0.445 0.000 0.000 -0.000 3/22680 420.0 0.801 0.976 0.433 0.000 0.000 -0.000 3/22680 430.0 0.781 0.951 0.421 0.000 0.000 -0.000 3/22680 440.0 0.762 0.927 0.410 0.000 0.000 -0.000 3/22680 450.0 0.744 0.904 0.400 0.000 0.000 -0.000 3/22680 460.0 0.727 0.882 0.390 0.000 0.000 -0.000 3/22680 470.0 0.710 0.861 0.380 0.000 0.000 -0.000 3/22680 480.0 0.695 0.841 0.372 0.000 0.000 -0.000 3/22680 490.0 0.680 0.823 0.363 0.000 0.000 -0.000 3/22680 500.0 0.665 0.804 0.355 0.000 0.000 -0.000 3/22680 510.0 0.652 0.787 0.347 0.000 0.000 -0.000 3/22680 520.0 0.638 0.771 0.340 0.000 0.000 -0.000 3/22680 530.0 0.626 0.755 0.333 0.000 0.000 -0.000 3/22680 540.0 0.614 0.739 0.326 0.000 0.000 -0.000 3/22680 550.0 0.602 0.725 0.320 0.000 0.000 -0.000 3/22680 560.0 0.591 0.711 0.313 0.000 0.000 -0.000 3/22680 570.0 0.580 0.697 0.308 0.000 0.000 -0.000 3/22680 580.0 0.570 0.684 0.302 0.000 0.000 -0.000 3/22680 590.0 0.560 0.672 0.296 0.000 0.000 -0.000 3/22680 600.0 0.550 0.660 0.291 0.000 0.000 -0.000 3/22680 610.0 0.541 0.648 0.286 0.000 0.000 -0.000 3/22680 620.0 0.532 0.637 0.281 0.000 0.000 -0.000 3/22680 630.0 0.523 0.626 0.276 0.000 0.000 -0.000 3/22680 640.0 0.515 0.616 0.272 0.000 0.000 -0.000 3/22680 650.0 0.507 0.606 0.267 0.000 0.000 -0.000 3/22680 660.0 0.499 0.596 0.263 0.000 0.000 -0.000 3/22680 670.0 0.491 0.587 0.259 0.000 0.000 -0.000 3/22680 680.0 0.484 0.578 0.255 0.000 0.000 -0.000 3/22680 690.0 0.477 0.569 0.251 0.000 0.000 -0.000 3/22680 700.0 0.470 0.560 0.248 0.000 0.000 -0.000 3/22680 710.0 0.463 0.552 0.244 0.000 0.000 -0.000 3/22680 720.0 0.457 0.544 0.240 0.000 0.000 -0.000 3/22680 730.0 0.450 0.536 0.237 0.000 0.000 -0.000 3/22680 740.0 0.444 0.529 0.234 0.000 0.000 -0.000 3/22680 750.0 0.438 0.521 0.231 0.000 0.000 -0.000 3/22680 760.0 0.433 0.514 0.228 0.000 0.000 -0.000 3/22680 770.0 0.427 0.507 0.225 0.000 0.000 -0.000 3/22680 780.0 0.421 0.501 0.222 0.000 0.000 -0.000 3/22680 790.0 0.416 0.494 0.219 0.000 0.000 -0.000 3/22680 800.0 0.411 0.488 0.216 0.000 0.000 -0.000 3/22680 810.0 0.406 0.481 0.213 0.000 0.000 -0.000 3/22680 820.0 0.401 0.475 0.211 0.000 0.000 -0.000 3/22680 830.0 0.396 0.470 0.208 0.000 0.000 -0.000 3/22680 840.0 0.391 0.464 0.206 0.000 0.000 -0.000 3/22680 850.0 0.387 0.458 0.203 0.000 0.000 -0.000 3/22680 860.0 0.382 0.453 0.201 0.000 0.000 -0.000 3/22680 870.0 0.378 0.447 0.198 0.000 0.000 -0.000 3/22680 880.0 0.374 0.442 0.196 0.000 0.000 -0.000 3/22680 890.0 0.370 0.437 0.194 0.000 0.000 -0.000 3/22680 900.0 0.366 0.432 0.192 0.000 0.000 -0.000 3/22680 910.0 0.362 0.427 0.190 0.000 0.000 -0.000 3/22680 920.0 0.358 0.423 0.188 0.000 0.000 -0.000 3/22680 930.0 0.354 0.418 0.186 0.000 0.000 -0.000 3/22680 940.0 0.350 0.414 0.184 0.000 0.000 -0.000 3/22680 950.0 0.347 0.409 0.182 0.000 0.000 -0.000 3/22680 960.0 0.343 0.405 0.180 0.000 0.000 -0.000 3/22680 970.0 0.340 0.401 0.178 0.000 0.000 -0.000 3/22680 980.0 0.336 0.396 0.176 0.000 0.000 -0.000 3/22680 990.0 0.333 0.392 0.175 0.000 0.000 -0.000 3/22680 1000.0 0.330 0.388 0.173 0.000 0.000 -0.000 3/22680 Thermal conductivity related properties were written into "kappa-m597.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:23:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|