----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:24:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.237857625000000 4.237857625000000 4.266220395000000 b 4.237857625000000 -4.237857625000000 4.266220395000000 c 4.237857625000000 4.237857625000000 -4.266220395000000 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 *3 Pr 0.37500000000000 0.75291900045140 0.87791900045140 140.908 4 Pr 0.24708099954860 0.12500000000000 0.62208099954860 140.908 5 Pr 0.87500000000000 0.49708099954860 0.12208099954860 140.908 6 Pr 0.50291900045140 0.62500000000000 0.37791900045140 140.908 *7 S 0.47795046470551 0.22561505573700 0.10186528127227 32.065 8 S 0.62625022553527 0.02438494426300 0.75233540896851 32.065 9 S 0.77438494426300 0.87625022553527 0.25233540896851 32.065 10 S 0.12608518343324 0.37374977446473 0.39813471872773 32.065 11 S 0.27204953529449 0.87391481656676 0.24766459103149 32.065 12 S 0.62391481656676 0.52204953529449 0.74766459103149 32.065 13 S 0.12374977446473 0.37608518343324 0.89813471872773 32.065 14 S 0.97561505573700 0.72795046470551 0.60186528127227 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.475715250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.475715250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.532440790000001 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.75000000000000 40.078 > 2 3 Ca 0.50000000000000 0.50000000000000 0.50000000000000 40.078 > 1 4 Ca 0.00000000000000 0.50000000000000 0.25000000000000 40.078 > 2 *5 Pr 0.62791900045140 0.25000000000000 0.12500000000000 140.908 > 3 6 Pr 0.25000000000000 0.37208099954860 0.87500000000000 140.908 > 4 7 Pr 0.87208099954860 0.25000000000000 0.62500000000000 140.908 > 5 8 Pr 0.25000000000000 0.12791900045140 0.37500000000000 140.908 > 6 9 Pr 0.12791900045140 0.75000000000000 0.62500000000000 140.908 > 3 10 Pr 0.75000000000000 0.87208099954860 0.37500000000000 140.908 > 4 11 Pr 0.37208099954860 0.75000000000000 0.12500000000000 140.908 > 5 12 Pr 0.75000000000000 0.62791900045140 0.87500000000000 140.908 > 6 *13 S 0.92476493615188 0.17710034512039 0.30085011958512 32.065 > 7 14 S 0.07523506384812 0.67710034512039 0.94914988041488 32.065 > 8 15 S 0.17710034512039 0.07523506384812 0.69914988041488 32.065 > 9 16 S 0.32289965487961 0.07523506384812 0.05085011958512 32.065 > 10 17 S 0.42476493615188 0.82289965487961 0.44914988041488 32.065 > 11 18 S 0.32289965487961 0.42476493615188 0.19914988041488 32.065 > 12 19 S 0.57523506384812 0.32289965487961 0.80085011958512 32.065 > 13 20 S 0.17710034512039 0.42476493615188 0.55085011958512 32.065 > 14 21 S 0.42476493615188 0.67710034512039 0.80085011958512 32.065 > 7 22 S 0.57523506384812 0.17710034512039 0.44914988041488 32.065 > 8 23 S 0.67710034512039 0.57523506384812 0.19914988041488 32.065 > 9 24 S 0.82289965487961 0.57523506384812 0.55085011958512 32.065 > 10 25 S 0.92476493615188 0.32289965487961 0.94914988041488 32.065 > 11 26 S 0.82289965487961 0.92476493615188 0.69914988041488 32.065 > 12 27 S 0.07523506384812 0.82289965487961 0.30085011958512 32.065 > 13 28 S 0.67710034512039 0.92476493615188 0.05085011958512 32.065 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.951430500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.951430500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.532440790000001 Atomic positions (fractional): *1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 2 6 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 2 7 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 2 8 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 2 9 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 1 10 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 1 11 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 1 12 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 1 13 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 2 14 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 2 15 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 2 16 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 2 *17 Pr 0.31395950022570 0.12500000000000 0.12500000000000 140.908 > 3 18 Pr 0.81395950022570 0.12500000000000 0.12500000000000 140.908 > 3 19 Pr 0.31395950022570 0.62500000000000 0.12500000000000 140.908 > 3 20 Pr 0.81395950022570 0.62500000000000 0.12500000000000 140.908 > 3 21 Pr 0.12500000000000 0.18604049977430 0.87500000000000 140.908 > 4 22 Pr 0.62500000000000 0.18604049977430 0.87500000000000 140.908 > 4 23 Pr 0.12500000000000 0.68604049977430 0.87500000000000 140.908 > 4 24 Pr 0.62500000000000 0.68604049977430 0.87500000000000 140.908 > 4 25 Pr 0.43604049977430 0.12500000000000 0.62500000000000 140.908 > 5 26 Pr 0.93604049977430 0.12500000000000 0.62500000000000 140.908 > 5 27 Pr 0.43604049977430 0.62500000000000 0.62500000000000 140.908 > 5 28 Pr 0.93604049977430 0.62500000000000 0.62500000000000 140.908 > 5 29 Pr 0.12500000000000 0.06395950022570 0.37500000000000 140.908 > 6 30 Pr 0.62500000000000 0.06395950022570 0.37500000000000 140.908 > 6 31 Pr 0.12500000000000 0.56395950022570 0.37500000000000 140.908 > 6 32 Pr 0.62500000000000 0.56395950022570 0.37500000000000 140.908 > 6 33 Pr 0.06395950022570 0.37500000000000 0.62500000000000 140.908 > 3 34 Pr 0.56395950022570 0.37500000000000 0.62500000000000 140.908 > 3 35 Pr 0.06395950022570 0.87500000000000 0.62500000000000 140.908 > 3 36 Pr 0.56395950022570 0.87500000000000 0.62500000000000 140.908 > 3 37 Pr 0.37500000000000 0.43604049977430 0.37500000000000 140.908 > 4 38 Pr 0.87500000000000 0.43604049977430 0.37500000000000 140.908 > 4 39 Pr 0.37500000000000 0.93604049977430 0.37500000000000 140.908 > 4 40 Pr 0.87500000000000 0.93604049977430 0.37500000000000 140.908 > 4 41 Pr 0.18604049977430 0.37500000000000 0.12500000000000 140.908 > 5 42 Pr 0.68604049977430 0.37500000000000 0.12500000000000 140.908 > 5 43 Pr 0.18604049977430 0.87500000000000 0.12500000000000 140.908 > 5 44 Pr 0.68604049977430 0.87500000000000 0.12500000000000 140.908 > 5 45 Pr 0.37500000000000 0.31395950022570 0.87500000000000 140.908 > 6 46 Pr 0.87500000000000 0.31395950022570 0.87500000000000 140.908 > 6 47 Pr 0.37500000000000 0.81395950022570 0.87500000000000 140.908 > 6 48 Pr 0.87500000000000 0.81395950022570 0.87500000000000 140.908 > 6 *49 S 0.46238246807594 0.08855017256020 0.30085011958512 32.065 > 7 50 S 0.96238246807594 0.08855017256020 0.30085011958512 32.065 > 7 51 S 0.46238246807594 0.58855017256020 0.30085011958512 32.065 > 7 52 S 0.96238246807594 0.58855017256020 0.30085011958512 32.065 > 7 53 S 0.03761753192406 0.33855017256020 0.94914988041488 32.065 > 8 54 S 0.53761753192406 0.33855017256020 0.94914988041488 32.065 > 8 55 S 0.03761753192406 0.83855017256020 0.94914988041488 32.065 > 8 56 S 0.53761753192406 0.83855017256020 0.94914988041488 32.065 > 8 57 S 0.08855017256020 0.03761753192406 0.69914988041488 32.065 > 9 58 S 0.58855017256020 0.03761753192406 0.69914988041488 32.065 > 9 59 S 0.08855017256020 0.53761753192406 0.69914988041488 32.065 > 9 60 S 0.58855017256020 0.53761753192406 0.69914988041488 32.065 > 9 61 S 0.16144982743980 0.03761753192406 0.05085011958512 32.065 > 10 62 S 0.66144982743980 0.03761753192406 0.05085011958512 32.065 > 10 63 S 0.16144982743980 0.53761753192406 0.05085011958512 32.065 > 10 64 S 0.66144982743980 0.53761753192406 0.05085011958512 32.065 > 10 65 S 0.21238246807594 0.41144982743980 0.44914988041488 32.065 > 11 66 S 0.71238246807594 0.41144982743980 0.44914988041488 32.065 > 11 67 S 0.21238246807594 0.91144982743980 0.44914988041488 32.065 > 11 68 S 0.71238246807594 0.91144982743980 0.44914988041488 32.065 > 11 69 S 0.16144982743980 0.21238246807594 0.19914988041488 32.065 > 12 70 S 0.66144982743980 0.21238246807594 0.19914988041488 32.065 > 12 71 S 0.16144982743980 0.71238246807594 0.19914988041488 32.065 > 12 72 S 0.66144982743980 0.71238246807594 0.19914988041488 32.065 > 12 73 S 0.28761753192406 0.16144982743980 0.80085011958512 32.065 > 13 74 S 0.78761753192406 0.16144982743980 0.80085011958512 32.065 > 13 75 S 0.28761753192406 0.66144982743980 0.80085011958512 32.065 > 13 76 S 0.78761753192406 0.66144982743980 0.80085011958512 32.065 > 13 77 S 0.08855017256020 0.21238246807594 0.55085011958512 32.065 > 14 78 S 0.58855017256020 0.21238246807594 0.55085011958512 32.065 > 14 79 S 0.08855017256020 0.71238246807594 0.55085011958512 32.065 > 14 80 S 0.58855017256020 0.71238246807594 0.55085011958512 32.065 > 14 81 S 0.21238246807594 0.33855017256020 0.80085011958512 32.065 > 7 82 S 0.71238246807594 0.33855017256020 0.80085011958512 32.065 > 7 83 S 0.21238246807594 0.83855017256020 0.80085011958512 32.065 > 7 84 S 0.71238246807594 0.83855017256020 0.80085011958512 32.065 > 7 85 S 0.28761753192406 0.08855017256020 0.44914988041488 32.065 > 8 86 S 0.78761753192406 0.08855017256020 0.44914988041488 32.065 > 8 87 S 0.28761753192406 0.58855017256020 0.44914988041488 32.065 > 8 88 S 0.78761753192406 0.58855017256020 0.44914988041488 32.065 > 8 89 S 0.33855017256020 0.28761753192406 0.19914988041488 32.065 > 9 90 S 0.83855017256020 0.28761753192406 0.19914988041488 32.065 > 9 91 S 0.33855017256020 0.78761753192406 0.19914988041488 32.065 > 9 92 S 0.83855017256020 0.78761753192406 0.19914988041488 32.065 > 9 93 S 0.41144982743980 0.28761753192406 0.55085011958512 32.065 > 10 94 S 0.91144982743980 0.28761753192406 0.55085011958512 32.065 > 10 95 S 0.41144982743980 0.78761753192406 0.55085011958512 32.065 > 10 96 S 0.91144982743980 0.78761753192406 0.55085011958512 32.065 > 10 97 S 0.46238246807594 0.16144982743980 0.94914988041488 32.065 > 11 98 S 0.96238246807594 0.16144982743980 0.94914988041488 32.065 > 11 99 S 0.46238246807594 0.66144982743980 0.94914988041488 32.065 > 11 100 S 0.96238246807594 0.66144982743980 0.94914988041488 32.065 > 11 101 S 0.41144982743980 0.46238246807594 0.69914988041488 32.065 > 12 102 S 0.91144982743980 0.46238246807594 0.69914988041488 32.065 > 12 103 S 0.41144982743980 0.96238246807594 0.69914988041488 32.065 > 12 104 S 0.91144982743980 0.96238246807594 0.69914988041488 32.065 > 12 105 S 0.03761753192406 0.41144982743980 0.30085011958512 32.065 > 13 106 S 0.53761753192406 0.41144982743980 0.30085011958512 32.065 > 13 107 S 0.03761753192406 0.91144982743980 0.30085011958512 32.065 > 13 108 S 0.53761753192406 0.91144982743980 0.30085011958512 32.065 > 13 109 S 0.33855017256020 0.46238246807594 0.05085011958512 32.065 > 14 110 S 0.83855017256020 0.46238246807594 0.05085011958512 32.065 > 14 111 S 0.33855017256020 0.96238246807594 0.05085011958512 32.065 > 14 112 S 0.83855017256020 0.96238246807594 0.05085011958512 32.065 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2030164 0.0000000 0.0000000 0.0000000 8.2030164 0.0000000 0.0000000 0.0000000 8.2404779 -------------------------- Born effective charges -------------------------- 1 Ca 2.5033345 -0.0625610 0.0000000 0.0625610 2.5033345 0.0000000 -0.0000000 0.0000000 2.8501884 2 Ca 2.5033345 0.0625610 0.0000000 -0.0625610 2.5033345 0.0000000 -0.0000000 0.0000000 2.8501884 3 Pr 3.8921241 0.0000000 0.0000000 0.0000000 4.2798063 -0.2251705 -0.0000000 -0.1798829 3.8531934 4 Pr 4.2798063 0.0000000 0.2251705 0.0000000 3.8921241 0.0000000 0.1798829 0.0000000 3.8531934 5 Pr 3.8921241 0.0000000 0.0000000 0.0000000 4.2798063 0.2251705 -0.0000000 0.1798829 3.8531934 6 Pr 4.2798063 0.0000000 -0.2251705 0.0000000 3.8921241 0.0000000 -0.1798829 0.0000000 3.8531934 7 S -2.9939035 -0.1071489 -0.2529717 -0.1633040 -2.3437289 -0.1541759 -0.4090551 -0.0481683 -2.6391438 8 S -2.9939035 0.1071489 -0.2529717 0.1633040 -2.3437289 0.1541759 -0.4090551 0.0481683 -2.6391438 9 S -2.3437289 0.1633040 0.1541759 0.1071489 -2.9939035 -0.2529717 0.0481683 -0.4090551 -2.6391438 10 S -2.3437289 -0.1633040 0.1541759 -0.1071489 -2.9939035 0.2529717 0.0481683 0.4090551 -2.6391438 11 S -2.9939035 0.1071489 0.2529717 0.1633040 -2.3437289 -0.1541759 0.4090551 -0.0481683 -2.6391438 12 S -2.3437289 0.1633040 -0.1541759 0.1071489 -2.9939035 0.2529717 -0.0481683 0.4090551 -2.6391438 13 S -2.9939035 -0.1071489 0.2529717 -0.1633040 -2.3437289 0.1541759 0.4090551 0.0481683 -2.6391438 14 S -2.3437289 -0.1633040 -0.1541759 -0.1071489 -2.9939035 -0.2529717 -0.0481683 -0.4090551 -2.6391438 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 937 Number of blocks in projector: 937 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (937, 920), data: False |-- (119, 116), data: True |-- (192, 189), data: True |-- (236, 231), data: True |-- (390, 384), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.275 Solver_block: 200 / 240 - Time: 0.266 Solver_block: 240 / 240 - Time: 0.150 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.705 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 937 Number of blocks in projector: 937 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 390 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 236 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 192 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 119 Use standard eigh solver. Tree of FC basis block matrices: - (937, 920), data: False |-- (119, 116), data: True |-- (192, 189), data: True |-- (236, 231), data: True |-- (390, 384), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:24:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:24:43]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.237857625000000 4.237857625000000 4.266220395000000 b 4.237857625000000 -4.237857625000000 4.266220395000000 c 4.237857625000000 4.237857625000000 -4.266220395000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 3 Pr 0.37500000000000 0.75291900045140 0.87791900045140 140.908 4 Pr 0.24708099954860 0.12500000000000 0.62208099954860 140.908 5 Pr 0.87500000000000 0.49708099954860 0.12208099954860 140.908 6 Pr 0.50291900045140 0.62500000000000 0.37791900045140 140.908 7 S 0.47795046470551 0.22561505573700 0.10186528127227 32.065 8 S 0.62625022553527 0.02438494426300 0.75233540896851 32.065 9 S 0.77438494426300 0.87625022553527 0.25233540896851 32.065 10 S 0.12608518343324 0.37374977446473 0.39813471872773 32.065 11 S 0.27204953529449 0.87391481656676 0.24766459103149 32.065 12 S 0.62391481656676 0.52204953529449 0.74766459103149 32.065 13 S 0.12374977446473 0.37608518343324 0.89813471872773 32.065 14 S 0.97561505573700 0.72795046470551 0.60186528127227 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.951430500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.951430500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.532440790000001 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 5 6 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 5 7 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 5 8 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 5 9 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 1 10 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 1 11 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 1 12 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 1 13 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 5 14 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 5 15 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 5 16 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 5 17 Pr 0.31395950022570 0.12500000000000 0.12500000000000 140.908 > 17 18 Pr 0.81395950022570 0.12500000000000 0.12500000000000 140.908 > 17 19 Pr 0.31395950022570 0.62500000000000 0.12500000000000 140.908 > 17 20 Pr 0.81395950022570 0.62500000000000 0.12500000000000 140.908 > 17 21 Pr 0.12500000000000 0.18604049977430 0.87500000000000 140.908 > 21 22 Pr 0.62500000000000 0.18604049977430 0.87500000000000 140.908 > 21 23 Pr 0.12500000000000 0.68604049977430 0.87500000000000 140.908 > 21 24 Pr 0.62500000000000 0.68604049977430 0.87500000000000 140.908 > 21 25 Pr 0.43604049977430 0.12500000000000 0.62500000000000 140.908 > 25 26 Pr 0.93604049977430 0.12500000000000 0.62500000000000 140.908 > 25 27 Pr 0.43604049977430 0.62500000000000 0.62500000000000 140.908 > 25 28 Pr 0.93604049977430 0.62500000000000 0.62500000000000 140.908 > 25 29 Pr 0.12500000000000 0.06395950022570 0.37500000000000 140.908 > 29 30 Pr 0.62500000000000 0.06395950022570 0.37500000000000 140.908 > 29 31 Pr 0.12500000000000 0.56395950022570 0.37500000000000 140.908 > 29 32 Pr 0.62500000000000 0.56395950022570 0.37500000000000 140.908 > 29 33 Pr 0.06395950022570 0.37500000000000 0.62500000000000 140.908 > 17 34 Pr 0.56395950022570 0.37500000000000 0.62500000000000 140.908 > 17 35 Pr 0.06395950022570 0.87500000000000 0.62500000000000 140.908 > 17 36 Pr 0.56395950022570 0.87500000000000 0.62500000000000 140.908 > 17 37 Pr 0.37500000000000 0.43604049977430 0.37500000000000 140.908 > 21 38 Pr 0.87500000000000 0.43604049977430 0.37500000000000 140.908 > 21 39 Pr 0.37500000000000 0.93604049977430 0.37500000000000 140.908 > 21 40 Pr 0.87500000000000 0.93604049977430 0.37500000000000 140.908 > 21 41 Pr 0.18604049977430 0.37500000000000 0.12500000000000 140.908 > 25 42 Pr 0.68604049977430 0.37500000000000 0.12500000000000 140.908 > 25 43 Pr 0.18604049977430 0.87500000000000 0.12500000000000 140.908 > 25 44 Pr 0.68604049977430 0.87500000000000 0.12500000000000 140.908 > 25 45 Pr 0.37500000000000 0.31395950022570 0.87500000000000 140.908 > 29 46 Pr 0.87500000000000 0.31395950022570 0.87500000000000 140.908 > 29 47 Pr 0.37500000000000 0.81395950022570 0.87500000000000 140.908 > 29 48 Pr 0.87500000000000 0.81395950022570 0.87500000000000 140.908 > 29 49 S 0.46238246807594 0.08855017256020 0.30085011958512 32.065 > 49 50 S 0.96238246807594 0.08855017256020 0.30085011958512 32.065 > 49 51 S 0.46238246807594 0.58855017256020 0.30085011958512 32.065 > 49 52 S 0.96238246807594 0.58855017256020 0.30085011958512 32.065 > 49 53 S 0.03761753192406 0.33855017256020 0.94914988041488 32.065 > 53 54 S 0.53761753192406 0.33855017256020 0.94914988041488 32.065 > 53 55 S 0.03761753192406 0.83855017256020 0.94914988041488 32.065 > 53 56 S 0.53761753192406 0.83855017256020 0.94914988041488 32.065 > 53 57 S 0.08855017256020 0.03761753192406 0.69914988041488 32.065 > 57 58 S 0.58855017256020 0.03761753192406 0.69914988041488 32.065 > 57 59 S 0.08855017256020 0.53761753192406 0.69914988041488 32.065 > 57 60 S 0.58855017256020 0.53761753192406 0.69914988041488 32.065 > 57 61 S 0.16144982743980 0.03761753192406 0.05085011958512 32.065 > 61 62 S 0.66144982743980 0.03761753192406 0.05085011958512 32.065 > 61 63 S 0.16144982743980 0.53761753192406 0.05085011958512 32.065 > 61 64 S 0.66144982743980 0.53761753192406 0.05085011958512 32.065 > 61 65 S 0.21238246807594 0.41144982743980 0.44914988041488 32.065 > 65 66 S 0.71238246807594 0.41144982743980 0.44914988041488 32.065 > 65 67 S 0.21238246807594 0.91144982743980 0.44914988041488 32.065 > 65 68 S 0.71238246807594 0.91144982743980 0.44914988041488 32.065 > 65 69 S 0.16144982743980 0.21238246807594 0.19914988041488 32.065 > 69 70 S 0.66144982743980 0.21238246807594 0.19914988041488 32.065 > 69 71 S 0.16144982743980 0.71238246807594 0.19914988041488 32.065 > 69 72 S 0.66144982743980 0.71238246807594 0.19914988041488 32.065 > 69 73 S 0.28761753192406 0.16144982743980 0.80085011958512 32.065 > 73 74 S 0.78761753192406 0.16144982743980 0.80085011958512 32.065 > 73 75 S 0.28761753192406 0.66144982743980 0.80085011958512 32.065 > 73 76 S 0.78761753192406 0.66144982743980 0.80085011958512 32.065 > 73 77 S 0.08855017256020 0.21238246807594 0.55085011958512 32.065 > 77 78 S 0.58855017256020 0.21238246807594 0.55085011958512 32.065 > 77 79 S 0.08855017256020 0.71238246807594 0.55085011958512 32.065 > 77 80 S 0.58855017256020 0.71238246807594 0.55085011958512 32.065 > 77 81 S 0.21238246807594 0.33855017256020 0.80085011958512 32.065 > 49 82 S 0.71238246807594 0.33855017256020 0.80085011958512 32.065 > 49 83 S 0.21238246807594 0.83855017256020 0.80085011958512 32.065 > 49 84 S 0.71238246807594 0.83855017256020 0.80085011958512 32.065 > 49 85 S 0.28761753192406 0.08855017256020 0.44914988041488 32.065 > 53 86 S 0.78761753192406 0.08855017256020 0.44914988041488 32.065 > 53 87 S 0.28761753192406 0.58855017256020 0.44914988041488 32.065 > 53 88 S 0.78761753192406 0.58855017256020 0.44914988041488 32.065 > 53 89 S 0.33855017256020 0.28761753192406 0.19914988041488 32.065 > 57 90 S 0.83855017256020 0.28761753192406 0.19914988041488 32.065 > 57 91 S 0.33855017256020 0.78761753192406 0.19914988041488 32.065 > 57 92 S 0.83855017256020 0.78761753192406 0.19914988041488 32.065 > 57 93 S 0.41144982743980 0.28761753192406 0.55085011958512 32.065 > 61 94 S 0.91144982743980 0.28761753192406 0.55085011958512 32.065 > 61 95 S 0.41144982743980 0.78761753192406 0.55085011958512 32.065 > 61 96 S 0.91144982743980 0.78761753192406 0.55085011958512 32.065 > 61 97 S 0.46238246807594 0.16144982743980 0.94914988041488 32.065 > 65 98 S 0.96238246807594 0.16144982743980 0.94914988041488 32.065 > 65 99 S 0.46238246807594 0.66144982743980 0.94914988041488 32.065 > 65 100 S 0.96238246807594 0.66144982743980 0.94914988041488 32.065 > 65 101 S 0.41144982743980 0.46238246807594 0.69914988041488 32.065 > 69 102 S 0.91144982743980 0.46238246807594 0.69914988041488 32.065 > 69 103 S 0.41144982743980 0.96238246807594 0.69914988041488 32.065 > 69 104 S 0.91144982743980 0.96238246807594 0.69914988041488 32.065 > 69 105 S 0.03761753192406 0.41144982743980 0.30085011958512 32.065 > 73 106 S 0.53761753192406 0.41144982743980 0.30085011958512 32.065 > 73 107 S 0.03761753192406 0.91144982743980 0.30085011958512 32.065 > 73 108 S 0.53761753192406 0.91144982743980 0.30085011958512 32.065 > 73 109 S 0.33855017256020 0.46238246807594 0.05085011958512 32.065 > 77 110 S 0.83855017256020 0.46238246807594 0.05085011958512 32.065 > 77 111 S 0.33855017256020 0.96238246807594 0.05085011958512 32.065 > 77 112 S 0.83855017256020 0.96238246807594 0.05085011958512 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.2030164 0.0000000 0.0000000 0.0000000 8.2030164 0.0000000 0.0000000 0.0000000 8.2404779 -------------------------- Born effective charges -------------------------- 1 Ca 2.5033345 -0.0625610 0.0000000 0.0625610 2.5033345 0.0000000 -0.0000000 0.0000000 2.8501884 2 Ca 2.5033345 0.0625610 0.0000000 -0.0625610 2.5033345 0.0000000 -0.0000000 0.0000000 2.8501884 3 Pr 3.8921241 0.0000000 0.0000000 0.0000000 4.2798063 -0.2251705 -0.0000000 -0.1798829 3.8531934 4 Pr 4.2798063 0.0000000 0.2251705 0.0000000 3.8921241 0.0000000 0.1798829 0.0000000 3.8531934 5 Pr 3.8921241 0.0000000 0.0000000 0.0000000 4.2798063 0.2251705 -0.0000000 0.1798829 3.8531934 6 Pr 4.2798063 0.0000000 -0.2251705 0.0000000 3.8921241 0.0000000 -0.1798829 0.0000000 3.8531934 7 S -2.9939035 -0.1071489 -0.2529717 -0.1633040 -2.3437289 -0.1541759 -0.4090551 -0.0481683 -2.6391438 8 S -2.9939035 0.1071489 -0.2529717 0.1633040 -2.3437289 0.1541759 -0.4090551 0.0481683 -2.6391438 9 S -2.3437289 0.1633040 0.1541759 0.1071489 -2.9939035 -0.2529717 0.0481683 -0.4090551 -2.6391438 10 S -2.3437289 -0.1633040 0.1541759 -0.1071489 -2.9939035 0.2529717 0.0481683 0.4090551 -2.6391438 11 S -2.9939035 0.1071489 0.2529717 0.1633040 -2.3437289 -0.1541759 0.4090551 -0.0481683 -2.6391438 12 S -2.3437289 0.1633040 -0.1541759 0.1071489 -2.9939035 0.2529717 -0.0481683 0.4090551 -2.6391438 13 S -2.9939035 -0.1071489 0.2529717 -0.1633040 -2.3437289 0.1541759 0.4090551 0.0481683 -2.6391438 14 S -2.3437289 -0.1633040 -0.1541759 -0.1071489 -2.9939035 -0.2529717 -0.0481683 -0.4090551 -2.6391438 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:24:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:24:52]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.237857625000000 4.237857625000000 4.266220395000000 b 4.237857625000000 -4.237857625000000 4.266220395000000 c 4.237857625000000 4.237857625000000 -4.266220395000000 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 2 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 3 Pr 0.37500000000000 0.75291900045140 0.87791900045140 140.908 4 Pr 0.24708099954860 0.12500000000000 0.62208099954860 140.908 5 Pr 0.87500000000000 0.49708099954860 0.12208099954860 140.908 6 Pr 0.50291900045140 0.62500000000000 0.37791900045140 140.908 7 S 0.47795046470551 0.22561505573700 0.10186528127227 32.065 8 S 0.62625022553527 0.02438494426300 0.75233540896851 32.065 9 S 0.77438494426300 0.87625022553527 0.25233540896851 32.065 10 S 0.12608518343324 0.37374977446473 0.39813471872773 32.065 11 S 0.27204953529449 0.87391481656676 0.24766459103149 32.065 12 S 0.62391481656676 0.52204953529449 0.74766459103149 32.065 13 S 0.12374977446473 0.37608518343324 0.89813471872773 32.065 14 S 0.97561505573700 0.72795046470551 0.60186528127227 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.951430500000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.951430500000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.532440790000001 Atomic positions (fractional): 1 Ca 0.00000000000000 0.00000000000000 0.00000000000000 40.078 > 1 2 Ca 0.50000000000000 0.00000000000000 0.00000000000000 40.078 > 1 3 Ca 0.00000000000000 0.50000000000000 0.00000000000000 40.078 > 1 4 Ca 0.50000000000000 0.50000000000000 0.00000000000000 40.078 > 1 5 Ca 0.25000000000000 0.00000000000000 0.75000000000000 40.078 > 5 6 Ca 0.75000000000000 0.00000000000000 0.75000000000000 40.078 > 5 7 Ca 0.25000000000000 0.50000000000000 0.75000000000000 40.078 > 5 8 Ca 0.75000000000000 0.50000000000000 0.75000000000000 40.078 > 5 9 Ca 0.25000000000000 0.25000000000000 0.50000000000000 40.078 > 1 10 Ca 0.75000000000000 0.25000000000000 0.50000000000000 40.078 > 1 11 Ca 0.25000000000000 0.75000000000000 0.50000000000000 40.078 > 1 12 Ca 0.75000000000000 0.75000000000000 0.50000000000000 40.078 > 1 13 Ca 0.00000000000000 0.25000000000000 0.25000000000000 40.078 > 5 14 Ca 0.50000000000000 0.25000000000000 0.25000000000000 40.078 > 5 15 Ca 0.00000000000000 0.75000000000000 0.25000000000000 40.078 > 5 16 Ca 0.50000000000000 0.75000000000000 0.25000000000000 40.078 > 5 17 Pr 0.31395950022570 0.12500000000000 0.12500000000000 140.908 > 17 18 Pr 0.81395950022570 0.12500000000000 0.12500000000000 140.908 > 17 19 Pr 0.31395950022570 0.62500000000000 0.12500000000000 140.908 > 17 20 Pr 0.81395950022570 0.62500000000000 0.12500000000000 140.908 > 17 21 Pr 0.12500000000000 0.18604049977430 0.87500000000000 140.908 > 21 22 Pr 0.62500000000000 0.18604049977430 0.87500000000000 140.908 > 21 23 Pr 0.12500000000000 0.68604049977430 0.87500000000000 140.908 > 21 24 Pr 0.62500000000000 0.68604049977430 0.87500000000000 140.908 > 21 25 Pr 0.43604049977430 0.12500000000000 0.62500000000000 140.908 > 25 26 Pr 0.93604049977430 0.12500000000000 0.62500000000000 140.908 > 25 27 Pr 0.43604049977430 0.62500000000000 0.62500000000000 140.908 > 25 28 Pr 0.93604049977430 0.62500000000000 0.62500000000000 140.908 > 25 29 Pr 0.12500000000000 0.06395950022570 0.37500000000000 140.908 > 29 30 Pr 0.62500000000000 0.06395950022570 0.37500000000000 140.908 > 29 31 Pr 0.12500000000000 0.56395950022570 0.37500000000000 140.908 > 29 32 Pr 0.62500000000000 0.56395950022570 0.37500000000000 140.908 > 29 33 Pr 0.06395950022570 0.37500000000000 0.62500000000000 140.908 > 17 34 Pr 0.56395950022570 0.37500000000000 0.62500000000000 140.908 > 17 35 Pr 0.06395950022570 0.87500000000000 0.62500000000000 140.908 > 17 36 Pr 0.56395950022570 0.87500000000000 0.62500000000000 140.908 > 17 37 Pr 0.37500000000000 0.43604049977430 0.37500000000000 140.908 > 21 38 Pr 0.87500000000000 0.43604049977430 0.37500000000000 140.908 > 21 39 Pr 0.37500000000000 0.93604049977430 0.37500000000000 140.908 > 21 40 Pr 0.87500000000000 0.93604049977430 0.37500000000000 140.908 > 21 41 Pr 0.18604049977430 0.37500000000000 0.12500000000000 140.908 > 25 42 Pr 0.68604049977430 0.37500000000000 0.12500000000000 140.908 > 25 43 Pr 0.18604049977430 0.87500000000000 0.12500000000000 140.908 > 25 44 Pr 0.68604049977430 0.87500000000000 0.12500000000000 140.908 > 25 45 Pr 0.37500000000000 0.31395950022570 0.87500000000000 140.908 > 29 46 Pr 0.87500000000000 0.31395950022570 0.87500000000000 140.908 > 29 47 Pr 0.37500000000000 0.81395950022570 0.87500000000000 140.908 > 29 48 Pr 0.87500000000000 0.81395950022570 0.87500000000000 140.908 > 29 49 S 0.46238246807594 0.08855017256020 0.30085011958512 32.065 > 49 50 S 0.96238246807594 0.08855017256020 0.30085011958512 32.065 > 49 51 S 0.46238246807594 0.58855017256020 0.30085011958512 32.065 > 49 52 S 0.96238246807594 0.58855017256020 0.30085011958512 32.065 > 49 53 S 0.03761753192406 0.33855017256020 0.94914988041488 32.065 > 53 54 S 0.53761753192406 0.33855017256020 0.94914988041488 32.065 > 53 55 S 0.03761753192406 0.83855017256020 0.94914988041488 32.065 > 53 56 S 0.53761753192406 0.83855017256020 0.94914988041488 32.065 > 53 57 S 0.08855017256020 0.03761753192406 0.69914988041488 32.065 > 57 58 S 0.58855017256020 0.03761753192406 0.69914988041488 32.065 > 57 59 S 0.08855017256020 0.53761753192406 0.69914988041488 32.065 > 57 60 S 0.58855017256020 0.53761753192406 0.69914988041488 32.065 > 57 61 S 0.16144982743980 0.03761753192406 0.05085011958512 32.065 > 61 62 S 0.66144982743980 0.03761753192406 0.05085011958512 32.065 > 61 63 S 0.16144982743980 0.53761753192406 0.05085011958512 32.065 > 61 64 S 0.66144982743980 0.53761753192406 0.05085011958512 32.065 > 61 65 S 0.21238246807594 0.41144982743980 0.44914988041488 32.065 > 65 66 S 0.71238246807594 0.41144982743980 0.44914988041488 32.065 > 65 67 S 0.21238246807594 0.91144982743980 0.44914988041488 32.065 > 65 68 S 0.71238246807594 0.91144982743980 0.44914988041488 32.065 > 65 69 S 0.16144982743980 0.21238246807594 0.19914988041488 32.065 > 69 70 S 0.66144982743980 0.21238246807594 0.19914988041488 32.065 > 69 71 S 0.16144982743980 0.71238246807594 0.19914988041488 32.065 > 69 72 S 0.66144982743980 0.71238246807594 0.19914988041488 32.065 > 69 73 S 0.28761753192406 0.16144982743980 0.80085011958512 32.065 > 73 74 S 0.78761753192406 0.16144982743980 0.80085011958512 32.065 > 73 75 S 0.28761753192406 0.66144982743980 0.80085011958512 32.065 > 73 76 S 0.78761753192406 0.66144982743980 0.80085011958512 32.065 > 73 77 S 0.08855017256020 0.21238246807594 0.55085011958512 32.065 > 77 78 S 0.58855017256020 0.21238246807594 0.55085011958512 32.065 > 77 79 S 0.08855017256020 0.71238246807594 0.55085011958512 32.065 > 77 80 S 0.58855017256020 0.71238246807594 0.55085011958512 32.065 > 77 81 S 0.21238246807594 0.33855017256020 0.80085011958512 32.065 > 49 82 S 0.71238246807594 0.33855017256020 0.80085011958512 32.065 > 49 83 S 0.21238246807594 0.83855017256020 0.80085011958512 32.065 > 49 84 S 0.71238246807594 0.83855017256020 0.80085011958512 32.065 > 49 85 S 0.28761753192406 0.08855017256020 0.44914988041488 32.065 > 53 86 S 0.78761753192406 0.08855017256020 0.44914988041488 32.065 > 53 87 S 0.28761753192406 0.58855017256020 0.44914988041488 32.065 > 53 88 S 0.78761753192406 0.58855017256020 0.44914988041488 32.065 > 53 89 S 0.33855017256020 0.28761753192406 0.19914988041488 32.065 > 57 90 S 0.83855017256020 0.28761753192406 0.19914988041488 32.065 > 57 91 S 0.33855017256020 0.78761753192406 0.19914988041488 32.065 > 57 92 S 0.83855017256020 0.78761753192406 0.19914988041488 32.065 > 57 93 S 0.41144982743980 0.28761753192406 0.55085011958512 32.065 > 61 94 S 0.91144982743980 0.28761753192406 0.55085011958512 32.065 > 61 95 S 0.41144982743980 0.78761753192406 0.55085011958512 32.065 > 61 96 S 0.91144982743980 0.78761753192406 0.55085011958512 32.065 > 61 97 S 0.46238246807594 0.16144982743980 0.94914988041488 32.065 > 65 98 S 0.96238246807594 0.16144982743980 0.94914988041488 32.065 > 65 99 S 0.46238246807594 0.66144982743980 0.94914988041488 32.065 > 65 100 S 0.96238246807594 0.66144982743980 0.94914988041488 32.065 > 65 101 S 0.41144982743980 0.46238246807594 0.69914988041488 32.065 > 69 102 S 0.91144982743980 0.46238246807594 0.69914988041488 32.065 > 69 103 S 0.41144982743980 0.96238246807594 0.69914988041488 32.065 > 69 104 S 0.91144982743980 0.96238246807594 0.69914988041488 32.065 > 69 105 S 0.03761753192406 0.41144982743980 0.30085011958512 32.065 > 73 106 S 0.53761753192406 0.41144982743980 0.30085011958512 32.065 > 73 107 S 0.03761753192406 0.91144982743980 0.30085011958512 32.065 > 73 108 S 0.53761753192406 0.91144982743980 0.30085011958512 32.065 > 73 109 S 0.33855017256020 0.46238246807594 0.05085011958512 32.065 > 77 110 S 0.83855017256020 0.46238246807594 0.05085011958512 32.065 > 77 111 S 0.33855017256020 0.96238246807594 0.05085011958512 32.065 > 77 112 S 0.83855017256020 0.96238246807594 0.05085011958512 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.2030164 0.0000000 0.0000000 0.0000000 8.2030164 0.0000000 0.0000000 0.0000000 8.2404779 -------------------------- Born effective charges -------------------------- 1 Ca 2.5033345 -0.0625610 0.0000000 0.0625610 2.5033345 0.0000000 -0.0000000 0.0000000 2.8501884 2 Ca 2.5033345 0.0625610 0.0000000 -0.0625610 2.5033345 0.0000000 -0.0000000 0.0000000 2.8501884 3 Pr 3.8921241 0.0000000 0.0000000 0.0000000 4.2798063 -0.2251705 -0.0000000 -0.1798829 3.8531934 4 Pr 4.2798063 0.0000000 0.2251705 0.0000000 3.8921241 0.0000000 0.1798829 0.0000000 3.8531934 5 Pr 3.8921241 0.0000000 0.0000000 0.0000000 4.2798063 0.2251705 -0.0000000 0.1798829 3.8531934 6 Pr 4.2798063 0.0000000 -0.2251705 0.0000000 3.8921241 0.0000000 -0.1798829 0.0000000 3.8531934 7 S -2.9939035 -0.1071489 -0.2529717 -0.1633040 -2.3437289 -0.1541759 -0.4090551 -0.0481683 -2.6391438 8 S -2.9939035 0.1071489 -0.2529717 0.1633040 -2.3437289 0.1541759 -0.4090551 0.0481683 -2.6391438 9 S -2.3437289 0.1633040 0.1541759 0.1071489 -2.9939035 -0.2529717 0.0481683 -0.4090551 -2.6391438 10 S -2.3437289 -0.1633040 0.1541759 -0.1071489 -2.9939035 0.2529717 0.0481683 0.4090551 -2.6391438 11 S -2.9939035 0.1071489 0.2529717 0.1633040 -2.3437289 -0.1541759 0.4090551 -0.0481683 -2.6391438 12 S -2.3437289 0.1633040 -0.1541759 0.1071489 -2.9939035 0.2529717 -0.0481683 0.4090551 -2.6391438 13 S -2.9939035 -0.1071489 0.2529717 -0.1633040 -2.3437289 0.1541759 0.4090551 0.0481683 -2.6391438 14 S -2.3437289 -0.1633040 -0.1541759 -0.1071489 -2.9939035 -0.2529717 -0.0481683 -0.4090551 -2.6391438 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yyy) 0.00000001 (yyy) 0.00000001 (yyy) 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 ... [ 8 8 8 ] 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: 0.62, Number of G-points: 321, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/59) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 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 2.735 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 -0.000 0.000) 0.000 2.986 ( -0.000 -0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 0.000 0.000) 0.000 3.721 ( 0.000 -0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.379 ( -0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 5.401 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 5.900 ( 0.000 0.000 0.000) 0.000 5.900 ( 0.000 0.000 0.000) 0.000 6.074 ( -0.000 0.000 0.000) 0.000 6.074 ( -0.000 -0.000 0.000) 0.000 6.078 ( -0.000 0.000 0.000) 0.000 6.422 ( 0.000 0.000 0.000) 0.000 6.422 ( 0.000 -0.000 0.000) 0.000 6.763 ( 0.000 0.000 0.000) 0.000 6.776 ( 0.000 -0.000 0.000) 0.000 6.776 ( -0.000 -0.000 0.000) 0.000 7.008 ( 0.000 0.000 0.000) 0.000 7.100 ( 0.000 0.000 0.000) 0.000 7.184 ( 0.000 0.000 0.000) 0.000 7.184 ( 0.000 0.000 0.000) 0.000 7.699 ( 0.000 0.000 0.000) 0.000 7.871 ( -0.000 -0.000 0.000) 0.000 8.059 ( 0.000 0.000 0.000) 0.000 8.358 ( 0.000 -0.000 0.000) 0.000 8.725 ( 0.000 0.000 0.000) 0.000 8.725 ( 0.000 0.000 0.000) 0.000 8.887 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/59) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 0.000 19.350 19.318) 27.342 0.597 ( 0.000 20.139 19.413) 27.972 1.090 ( 0.000 39.756 32.548) 51.380 2.668 ( -0.000 -1.436 -4.056) 4.303 2.853 ( -0.000 -1.353 -10.257) 10.346 2.896 ( 0.000 -5.198 3.354) 6.187 2.968 ( 0.000 0.175 1.032) 1.047 2.998 ( 0.000 1.677 3.634) 4.003 3.121 ( 0.000 -1.962 5.116) 5.480 3.672 ( -0.000 -5.631 -0.537) 5.656 3.728 ( -0.000 0.883 -0.555) 1.043 3.904 ( -0.000 0.574 -5.233) 5.265 4.260 ( -0.000 -6.957 3.923) 7.987 4.386 ( -0.000 0.193 -2.599) 2.606 4.477 ( 0.000 7.207 -0.008) 7.207 4.837 ( -0.000 -5.235 2.593) 5.842 4.929 ( 0.000 7.159 -2.029) 7.441 5.012 ( 0.000 3.479 0.846) 3.580 5.466 ( 0.000 -7.248 5.352) 9.009 5.517 ( 0.000 0.720 3.287) 3.365 5.623 ( -0.000 -0.418 -1.657) 1.709 5.822 ( -0.000 -0.085 -7.428) 7.429 5.840 ( -0.000 1.163 -9.548) 9.618 6.040 ( -0.000 -7.007 3.416) 7.796 6.126 ( 0.000 2.912 0.712) 2.997 6.226 ( -0.000 -9.500 4.603) 10.557 6.413 ( -0.000 -1.209 -0.037) 1.209 6.657 ( -0.000 -8.644 0.463) 8.656 6.714 ( -0.000 -4.652 1.318) 4.835 6.884 ( 0.000 9.519 0.435) 9.529 6.951 ( -0.000 -0.041 -3.780) 3.780 7.155 ( 0.000 1.770 3.084) 3.556 7.246 ( 0.000 4.269 4.921) 6.514 7.303 ( 0.000 8.243 5.972) 10.179 7.694 ( -0.000 0.810 -1.540) 1.740 7.885 ( 0.000 -1.307 3.178) 3.436 8.028 ( -0.000 -0.924 -3.326) 3.452 8.347 ( -0.000 -1.203 -0.340) 1.250 8.624 ( -0.000 -5.608 2.916) 6.321 8.697 ( -0.000 -2.801 -1.110) 3.013 8.891 ( -0.000 1.115 -1.136) 1.592 9.096 ( -0.000 10.533 -13.388) 17.035 ======================= Grid point 2 (3/59) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.000 18.079 17.849) 25.405 1.158 ( 0.000 18.579 17.779) 25.715 2.091 ( 0.000 34.577 27.336) 44.077 2.616 ( -0.000 -0.267 -0.820) 0.862 2.668 ( -0.000 -2.025 -11.381) 11.560 2.818 ( -0.000 -8.690 -0.028) 8.690 2.994 ( 0.000 0.167 2.196) 2.203 3.039 ( -0.000 -3.800 1.502) 4.087 3.112 ( -0.000 -2.461 0.475) 2.506 3.611 ( 0.000 -3.761 3.689) 5.268 3.715 ( -0.000 -1.541 -1.157) 1.927 3.895 ( 0.000 0.700 0.857) 1.106 4.212 ( -0.000 -1.341 0.769) 1.546 4.297 ( -0.000 -3.452 -4.355) 5.557 4.601 ( 0.000 2.410 4.079) 4.738 4.811 ( -0.000 -1.841 0.307) 1.866 4.985 ( -0.000 6.345 -5.078) 8.127 5.059 ( -0.000 6.064 -4.061) 7.298 5.402 ( -0.000 -8.828 1.647) 8.980 5.512 ( -0.000 -1.394 -2.118) 2.535 5.593 ( -0.000 -0.817 -3.597) 3.688 5.703 ( -0.000 0.067 -7.002) 7.003 5.812 ( 0.000 3.758 1.196) 3.944 5.952 ( -0.000 -6.881 -1.204) 6.986 6.139 ( -0.000 -3.584 -0.657) 3.643 6.185 ( 0.000 3.259 1.114) 3.444 6.387 ( -0.000 -2.026 -0.107) 2.029 6.532 ( -0.000 -8.166 0.509) 8.182 6.671 ( -0.000 -3.429 0.430) 3.455 6.896 ( -0.000 -0.797 -3.249) 3.345 7.054 ( 0.000 10.284 2.178) 10.512 7.251 ( 0.000 3.345 4.609) 5.695 7.392 ( 0.000 5.150 4.052) 6.553 7.546 ( 0.000 10.549 7.033) 12.679 7.682 ( -0.000 1.928 -2.149) 2.888 7.917 ( 0.000 -2.265 4.264) 4.828 7.945 ( -0.000 -1.727 -4.426) 4.751 8.313 ( -0.000 -1.380 -1.626) 2.133 8.585 ( -0.000 -5.324 3.034) 6.127 8.619 ( -0.000 -4.742 -1.327) 4.925 8.868 ( -0.000 -0.162 -3.265) 3.269 9.040 ( -0.000 2.241 -6.835) 7.193 ======================= Grid point 3 (4/59) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 0.000 14.757 14.943) 21.001 1.654 ( 0.000 15.941 14.622) 21.632 2.440 ( -0.000 -4.954 -9.917) 11.085 2.530 ( -0.000 -3.384 -7.987) 8.675 2.661 ( -0.000 -3.931 -0.391) 3.950 2.894 ( 0.000 8.756 10.392) 13.589 2.961 ( 0.000 2.166 2.519) 3.322 3.081 ( 0.000 2.930 8.375) 8.873 3.106 ( 0.000 0.999 3.158) 3.312 3.639 ( 0.000 -1.356 2.522) 2.864 3.651 ( -0.000 -3.206 -1.855) 3.704 3.896 ( -0.000 -2.615 1.324) 2.931 4.213 ( -0.000 -0.237 -0.383) 0.450 4.289 ( 0.000 6.562 2.691) 7.092 4.597 ( -0.000 -5.407 -3.930) 6.685 4.761 ( -0.000 -0.548 -3.981) 4.018 5.003 ( 0.000 3.846 -1.152) 4.015 5.068 ( -0.000 3.737 -4.770) 6.060 5.291 ( -0.000 -6.346 0.826) 6.399 5.444 ( -0.000 -5.137 -5.246) 7.342 5.497 ( -0.000 -0.033 -1.791) 1.792 5.655 ( -0.000 1.292 -1.801) 2.217 5.788 ( -0.000 -6.795 -1.798) 7.029 5.925 ( 0.000 3.372 0.469) 3.405 6.137 ( 0.000 0.810 2.525) 2.651 6.263 ( 0.000 4.916 0.862) 4.991 6.358 ( -0.000 -1.373 0.148) 1.381 6.440 ( -0.000 -5.514 0.589) 5.545 6.628 ( -0.000 -2.594 0.293) 2.611 6.824 ( -0.000 -1.742 -3.857) 4.232 7.237 ( 0.000 8.598 3.301) 9.209 7.372 ( 0.000 2.694 5.035) 5.710 7.471 ( -0.000 0.970 -0.808) 1.262 7.664 ( 0.000 0.699 0.769) 1.039 7.781 ( 0.000 5.789 -1.576) 6.000 7.902 ( 0.000 -0.010 2.694) 2.694 7.952 ( 0.000 4.497 2.250) 5.028 8.257 ( -0.000 -3.114 -1.633) 3.516 8.535 ( -0.000 -3.868 -0.533) 3.905 8.549 ( -0.000 -5.594 2.053) 5.959 8.805 ( -0.000 -0.009 -3.830) 3.830 8.972 ( -0.000 -0.746 -3.537) 3.614 ======================= Grid point 4 (5/59) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 -0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.097 ( 0.000 0.000 0.000) 0.000 3.381 ( -0.000 -0.000 -0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.882 ( 0.000 0.000 0.000) 0.000 4.286 ( -0.000 -0.000 -0.000) 0.000 4.402 ( -0.000 -0.000 -0.000) 0.000 4.405 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 -0.000 0.000) 0.000 5.050 ( -0.000 0.000 -0.000) 0.000 5.274 ( -0.000 0.000 -0.000) 0.000 5.320 ( 0.000 0.000 0.000) 0.000 5.493 ( 0.000 0.000 0.000) 0.000 5.672 ( 0.000 0.000 0.000) 0.000 5.699 ( 0.000 -0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 6.176 ( 0.000 0.000 0.000) 0.000 6.310 ( 0.000 0.000 0.000) 0.000 6.376 ( 0.000 0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 6.613 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 7.372 ( 0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 7.440 ( 0.000 0.000 0.000) 0.000 7.677 ( 0.000 0.000 0.000) 0.000 7.785 ( 0.000 0.000 0.000) 0.000 7.902 ( 0.000 0.000 0.000) 0.000 8.127 ( 0.000 0.000 0.000) 0.000 8.161 ( -0.000 -0.000 -0.000) 0.000 8.500 ( 0.000 0.000 0.000) 0.000 8.506 ( 0.000 0.000 0.000) 0.000 8.780 ( 0.000 0.000 0.000) 0.000 8.935 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/59) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 10.161 10.161 20.783) 25.267 1.051 ( 14.773 14.773 19.304) 28.445 1.793 ( 20.054 20.054 35.320) 45.297 2.618 ( 0.046 0.046 -1.422) 1.423 2.681 ( -1.482 -1.482 -11.087) 11.283 2.925 ( -2.803 -2.803 1.758) 4.336 2.945 ( -1.908 -1.908 0.155) 2.702 3.092 ( -0.078 -0.078 6.175) 6.176 3.120 ( -2.697 -2.697 -2.782) 4.721 3.645 ( -3.327 -3.327 1.137) 4.841 3.723 ( 1.014 1.014 -0.730) 1.610 3.881 ( 1.533 1.533 0.849) 2.328 4.237 ( -4.227 -4.227 0.199) 5.982 4.322 ( -0.938 -0.938 -6.063) 6.207 4.584 ( 2.906 2.906 6.703) 7.862 4.813 ( -2.066 -2.066 -0.665) 2.996 4.949 ( 5.586 5.586 -3.539) 8.656 4.998 ( 2.700 2.700 -4.328) 5.772 5.484 ( -4.343 -4.343 3.035) 6.850 5.537 ( -3.032 -3.032 -0.788) 4.359 5.567 ( -1.327 -1.327 -3.968) 4.389 5.727 ( 1.732 1.732 -7.420) 7.814 5.764 ( 4.010 4.010 -1.045) 5.767 6.069 ( -5.849 -5.849 2.038) 8.519 6.083 ( -2.096 -2.096 0.667) 3.039 6.240 ( -2.765 -2.765 0.858) 4.004 6.328 ( -6.017 -6.017 -0.776) 8.545 6.673 ( -2.165 -2.165 0.684) 3.137 6.676 ( -2.810 -2.810 -0.857) 4.065 6.896 ( 1.183 1.183 -4.305) 4.619 6.963 ( 7.271 7.271 2.143) 10.503 7.249 ( 2.616 2.616 4.267) 5.648 7.346 ( 2.269 2.269 7.288) 7.963 7.445 ( 5.132 5.132 6.739) 9.904 7.673 ( 1.198 1.198 -2.249) 2.816 7.937 ( -0.880 -0.880 4.511) 4.679 7.945 ( 1.590 1.590 -7.892) 8.206 8.318 ( 0.009 0.009 -2.826) 2.826 8.638 ( -3.777 -3.777 -1.010) 5.436 8.651 ( -2.362 -2.362 1.422) 3.631 8.873 ( 0.567 0.567 -2.161) 2.305 9.007 ( 2.768 2.768 -5.757) 6.962 ======================= Grid point 11 (7/59) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 4.864 12.679 18.163) 22.678 1.538 ( 11.617 14.027 17.431) 25.210 2.447 ( 4.530 10.664 4.235) 12.336 2.499 ( -1.005 -0.710 -8.626) 8.713 2.729 ( 3.604 4.060 15.142) 16.086 2.821 ( 2.285 -5.180 1.314) 5.812 2.948 ( -4.962 0.247 -1.462) 5.179 3.025 ( -1.658 -0.784 -0.963) 2.072 3.148 ( -1.092 -3.261 4.543) 5.698 3.621 ( -2.244 -1.202 -0.645) 2.626 3.716 ( 2.591 0.142 -1.928) 3.233 3.936 ( 0.447 -1.587 3.910) 4.243 4.201 ( -0.143 0.441 -0.939) 1.047 4.231 ( -1.043 1.203 -2.365) 2.851 4.671 ( 2.348 -1.298 1.190) 2.935 4.759 ( -1.842 -1.285 -4.195) 4.758 4.959 ( 2.585 3.573 -2.616) 5.128 4.995 ( 1.146 5.596 -4.042) 6.997 5.403 ( -0.835 -7.984 0.088) 8.028 5.478 ( -3.018 -3.267 0.255) 4.455 5.505 ( -2.559 -0.755 -2.960) 3.985 5.652 ( 0.815 -0.623 -3.024) 3.193 5.871 ( 1.508 3.899 3.133) 5.224 5.924 ( -2.347 -11.934 0.383) 12.168 6.088 ( -5.970 -0.101 0.197) 5.974 6.209 ( -3.007 -2.443 0.174) 3.878 6.290 ( -3.444 1.984 0.889) 4.073 6.596 ( 4.535 -4.409 -0.348) 6.335 6.663 ( -1.209 -1.450 0.024) 1.889 6.840 ( 0.352 -0.406 -4.634) 4.665 7.131 ( 4.629 9.083 3.477) 10.771 7.352 ( 2.769 2.917 4.233) 5.839 7.459 ( 3.677 2.940 0.872) 4.788 7.633 ( -0.755 8.666 1.486) 8.825 7.678 ( 3.724 2.751 1.346) 4.821 7.876 ( 1.083 2.365 -3.922) 4.706 7.980 ( 0.644 -2.004 3.659) 4.221 8.269 ( -0.350 -0.061 -3.429) 3.447 8.563 ( -3.655 -4.458 -0.528) 5.789 8.621 ( -1.691 -3.750 0.884) 4.208 8.827 ( 1.619 -1.364 -3.328) 3.944 8.964 ( -0.965 0.693 -3.590) 3.782 ======================= Grid point 12 (8/59) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 2.774 10.085 12.460) 16.268 1.940 ( 8.355 8.192 11.362) 16.310 2.315 ( 0.294 -3.813 -4.794) 6.133 2.448 ( 4.243 -5.895 -7.313) 10.307 2.637 ( -2.119 -2.028 -1.098) 3.132 2.860 ( -3.380 -0.176 -3.712) 5.024 2.993 ( -3.810 1.311 -0.186) 4.034 3.118 ( -2.175 -4.066 2.256) 5.134 3.332 ( 4.727 9.257 13.956) 17.401 3.571 ( -1.174 -0.024 -4.591) 4.739 3.667 ( 2.953 0.455 -4.436) 5.348 3.923 ( 1.379 -3.560 0.742) 3.889 4.241 ( 1.081 4.396 3.661) 5.822 4.320 ( 0.570 5.981 0.870) 6.071 4.536 ( 2.570 -6.808 -5.343) 9.028 4.713 ( -1.107 0.005 -1.106) 1.565 4.983 ( -1.487 3.177 -2.267) 4.176 5.044 ( 1.113 1.780 2.686) 3.408 5.324 ( 0.379 -4.760 3.100) 5.694 5.370 ( -1.475 -6.498 -2.679) 7.182 5.491 ( -1.881 -1.284 1.671) 2.825 5.642 ( -1.620 0.925 1.321) 2.286 5.755 ( -1.884 -7.838 -0.540) 8.080 5.952 ( 0.262 0.241 2.072) 2.102 6.109 ( -7.393 1.636 0.868) 7.622 6.168 ( -9.682 -2.265 -0.607) 9.962 6.379 ( 4.903 4.443 2.266) 6.994 6.531 ( 6.141 -3.685 -0.848) 7.212 6.649 ( 2.265 -0.695 0.255) 2.383 6.758 ( -1.557 -0.950 -3.408) 3.865 7.313 ( 3.514 7.889 3.549) 9.337 7.435 ( 1.917 2.290 -0.027) 2.987 7.454 ( 2.761 0.893 -4.051) 4.983 7.662 ( -0.161 1.940 -1.651) 2.553 7.789 ( 4.129 3.952 0.700) 5.758 7.929 ( -0.674 -0.279 1.902) 2.037 8.000 ( 3.096 6.339 0.396) 7.066 8.227 ( -0.657 -1.075 -1.811) 2.206 8.498 ( -3.771 -3.581 -0.122) 5.202 8.552 ( -1.508 -5.509 -1.041) 5.806 8.776 ( 1.557 0.406 -1.080) 1.938 8.930 ( -1.444 -0.181 -0.964) 1.746 ======================= Grid point 13 (9/59) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 4.180 -12.945 -8.693) 16.143 1.940 ( 7.492 -10.693 -7.361) 14.988 2.354 ( 0.026 3.889 7.414) 8.372 2.452 ( 5.039 9.253 9.061) 13.897 2.627 ( -2.962 -0.192 -0.102) 2.970 2.858 ( -2.959 4.251 -0.437) 5.197 2.978 ( -4.580 0.306 -3.585) 5.825 3.073 ( -0.916 -1.867 -1.822) 2.765 3.309 ( 3.265 -13.258 -10.314) 17.112 3.562 ( -0.865 3.933 -2.285) 4.630 3.658 ( 3.182 3.357 -2.268) 5.152 3.882 ( 1.019 -0.567 -1.256) 1.714 4.210 ( 0.577 -1.013 -4.990) 5.124 4.406 ( 1.397 -5.473 -1.078) 5.750 4.528 ( 3.300 6.249 7.870) 10.577 4.739 ( -1.797 0.923 2.973) 3.594 5.004 ( -1.345 3.898 -0.576) 4.163 5.091 ( -0.081 -2.366 4.290) 4.900 5.271 ( -0.169 -2.963 0.761) 3.063 5.387 ( -0.409 1.539 7.143) 7.319 5.500 ( -1.644 -1.291 2.559) 3.304 5.673 ( -2.132 -3.043 1.327) 3.945 5.714 ( -1.428 1.937 3.975) 4.647 5.967 ( -0.013 -1.530 1.793) 2.357 6.105 ( -6.856 -1.251 -2.251) 7.323 6.161 ( -9.876 0.507 1.482) 9.999 6.413 ( 5.389 -3.560 -1.635) 6.662 6.482 ( 6.739 2.205 -1.192) 7.190 6.622 ( 2.415 0.558 -2.293) 3.376 6.782 ( -1.316 2.601 3.379) 4.463 7.349 ( 2.242 -3.587 -4.434) 6.128 7.417 ( 2.306 -0.409 -3.879) 4.531 7.466 ( 2.942 4.142 2.138) 5.512 7.686 ( 1.209 1.411 0.078) 1.860 7.810 ( 2.411 -0.027 -0.972) 2.600 7.895 ( 0.480 -1.251 -1.272) 1.847 8.107 ( 1.311 -8.286 -3.428) 9.062 8.154 ( -0.001 8.675 -1.515) 8.806 8.467 ( -3.346 1.597 -1.345) 3.944 8.496 ( -1.581 -0.051 0.144) 1.588 8.802 ( 0.838 1.071 2.509) 2.854 8.951 ( -1.033 0.976 3.323) 3.614 ======================= Grid point 14 (10/59) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 5.882 -19.362 -11.527) 23.289 1.558 ( 13.105 -17.850 -12.271) 25.317 2.546 ( -0.743 -1.025 3.911) 4.111 2.621 ( -0.629 -2.292 -1.214) 2.669 2.668 ( 1.636 -9.324 -3.308) 10.028 2.722 ( 5.327 -1.793 -2.560) 6.176 2.949 ( -2.266 1.284 -2.410) 3.548 2.996 ( -1.981 2.423 0.584) 3.184 3.059 ( -1.394 1.002 -2.905) 3.375 3.545 ( -2.117 2.737 -5.902) 6.842 3.685 ( 2.515 4.697 -1.208) 5.463 3.877 ( -0.574 1.823 -1.059) 2.185 4.205 ( -1.396 1.076 0.076) 1.764 4.287 ( 2.297 -4.003 0.510) 4.643 4.640 ( 2.277 0.194 -0.319) 2.308 4.770 ( -2.643 0.266 -0.814) 2.778 5.072 ( 1.339 -0.175 4.519) 4.717 5.125 ( -0.432 -1.815 3.623) 4.075 5.285 ( -1.015 2.732 0.695) 2.996 5.491 ( -1.692 -0.399 4.923) 5.221 5.576 ( -0.352 0.081 6.702) 6.712 5.694 ( -1.494 1.489 4.955) 5.385 5.808 ( -0.424 3.411 1.502) 3.751 5.949 ( 1.022 -4.740 2.551) 5.479 6.071 ( -5.049 1.014 -1.031) 5.252 6.189 ( -9.295 0.833 1.047) 9.391 6.318 ( 3.673 -3.910 -1.151) 5.487 6.518 ( 5.915 4.651 -1.569) 7.687 6.625 ( 0.318 2.524 -1.076) 2.762 6.867 ( -0.122 2.653 2.029) 3.343 7.212 ( 2.590 -7.395 -2.577) 8.248 7.338 ( 3.631 -3.074 -2.380) 5.320 7.482 ( 3.159 -3.110 -2.291) 4.990 7.670 ( 4.128 -1.147 -3.201) 5.348 7.762 ( -2.137 -8.779 -1.002) 9.090 7.872 ( -1.211 3.307 -0.560) 3.566 7.928 ( 1.866 -2.829 -3.270) 4.709 8.248 ( -0.039 7.787 -3.832) 8.678 8.496 ( -3.631 3.460 -0.125) 5.017 8.534 ( -1.412 4.561 -0.165) 4.777 8.866 ( 1.004 0.982 3.390) 3.670 9.044 ( -0.678 0.894 6.885) 6.976 ======================= Grid point 15 (11/59) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 10.609 -21.727 -9.569) 26.003 1.103 ( 19.808 -20.184 -10.217) 30.069 1.849 ( 14.915 -40.542 -17.824) 46.731 2.632 ( -1.330 2.119 1.151) 2.754 2.790 ( -2.703 4.689 5.973) 8.061 2.837 ( 1.027 3.433 2.392) 4.308 2.927 ( -3.464 0.498 -0.705) 3.569 3.018 ( 0.994 1.594 -2.593) 3.201 3.075 ( -1.714 2.386 -2.877) 4.112 3.548 ( -3.659 6.431 -1.547) 7.559 3.730 ( 1.026 1.512 0.034) 1.828 3.902 ( -1.005 1.517 1.575) 2.406 4.163 ( -1.749 0.104 -2.498) 3.051 4.379 ( 1.773 5.227 5.346) 7.684 4.574 ( 1.410 -5.206 -1.406) 5.574 4.735 ( -3.597 2.112 -5.975) 7.287 5.080 ( 3.341 -5.393 2.107) 6.685 5.111 ( 2.064 -6.201 2.068) 6.855 5.346 ( -2.423 6.138 -2.554) 7.076 5.549 ( 0.855 -1.653 2.949) 3.487 5.615 ( -1.319 -1.322 2.042) 2.767 5.821 ( 1.535 2.844 2.826) 4.293 5.855 ( 0.906 1.209 6.178) 6.360 5.963 ( -1.084 0.126 2.245) 2.496 6.066 ( -5.972 -0.145 -2.063) 6.320 6.233 ( -1.036 1.653 2.396) 3.089 6.282 ( -4.103 0.080 -0.294) 4.115 6.578 ( 3.585 6.426 -1.163) 7.450 6.645 ( -1.792 2.291 -1.204) 3.148 6.917 ( -0.714 2.156 0.319) 2.294 7.068 ( 4.397 -8.859 -0.542) 9.905 7.267 ( 6.595 -4.157 -0.063) 7.796 7.350 ( 1.950 -7.337 -2.810) 8.095 7.472 ( 2.915 -10.458 -5.532) 12.185 7.717 ( 0.800 -1.289 1.367) 2.041 7.861 ( 0.315 1.155 -3.207) 3.423 7.957 ( -2.958 4.873 -0.090) 5.702 8.284 ( -0.849 5.721 -4.088) 7.083 8.558 ( -1.331 4.887 0.035) 5.065 8.606 ( -3.566 3.809 0.529) 5.244 8.910 ( 0.934 -0.345 1.628) 1.908 9.166 ( -0.289 0.017 8.431) 8.436 ======================= Grid point 16 (12/59) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.575 ( 19.302 -19.302 0.000) 27.297 0.704 ( 23.306 -23.306 0.000) 32.960 1.080 ( 35.530 -35.530 0.000) 50.248 2.688 ( -2.688 2.688 -0.000) 3.801 2.850 ( -0.474 0.474 -0.000) 0.670 2.908 ( -3.098 3.098 -0.000) 4.381 2.976 ( -1.545 1.545 -0.000) 2.184 2.999 ( 1.083 -1.083 0.000) 1.532 3.032 ( -0.394 0.394 -0.000) 0.557 3.642 ( -5.240 5.240 -0.000) 7.410 3.734 ( 0.384 -0.384 0.000) 0.543 3.957 ( -1.393 1.393 -0.000) 1.969 4.160 ( -3.515 3.515 -0.000) 4.971 4.462 ( 4.255 -4.255 0.000) 6.017 4.587 ( -3.774 3.774 -0.000) 5.337 4.655 ( -2.631 2.631 -0.000) 3.721 5.010 ( 7.050 -7.050 0.000) 9.970 5.013 ( 4.906 -4.906 0.000) 6.939 5.377 ( -1.983 1.983 -0.000) 2.804 5.514 ( 3.080 -3.080 0.000) 4.356 5.630 ( -0.538 0.538 -0.000) 0.761 5.929 ( 1.626 -1.626 0.000) 2.299 5.938 ( -3.541 3.541 -0.000) 5.008 5.958 ( -1.451 1.451 -0.000) 2.053 6.036 ( -2.486 2.486 -0.000) 3.516 6.224 ( 3.924 -3.924 0.000) 5.549 6.336 ( -5.805 5.805 -0.000) 8.210 6.649 ( -2.328 2.328 -0.000) 3.293 6.680 ( -4.206 4.206 -0.000) 5.949 6.939 ( 7.416 -7.416 0.000) 10.488 6.951 ( -2.440 2.440 -0.000) 3.450 7.214 ( 3.987 -3.987 0.000) 5.639 7.223 ( 6.705 -6.705 0.000) 9.483 7.295 ( 5.403 -5.403 0.000) 7.640 7.712 ( 0.859 -0.859 0.000) 1.215 7.853 ( -0.985 0.985 -0.000) 1.393 8.012 ( -3.126 3.126 -0.000) 4.421 8.313 ( -2.681 2.681 -0.000) 3.792 8.621 ( -0.724 0.724 -0.000) 1.024 8.654 ( -4.331 4.331 -0.000) 6.124 8.909 ( 1.050 -1.050 0.000) 1.485 9.264 ( -1.321 1.321 -0.000) 1.868 ======================= Grid point 19 (13/59) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 7.920 7.920 15.009) 18.727 1.947 ( 10.854 10.854 14.060) 20.816 2.359 ( -1.794 -1.794 -4.668) 5.312 2.494 ( 2.176 2.176 -2.677) 4.079 2.708 ( -2.709 -2.709 -9.058) 9.835 2.785 ( -4.161 -4.161 -2.001) 6.215 2.956 ( -3.090 -3.090 -1.959) 4.789 3.128 ( -3.533 -3.533 5.926) 7.751 3.297 ( 8.723 8.723 16.057) 20.249 3.556 ( 1.078 1.078 -6.325) 6.506 3.687 ( 1.031 1.031 -5.645) 5.830 3.976 ( -2.118 -2.118 1.713) 3.450 4.225 ( 5.312 5.312 1.641) 7.689 4.257 ( 2.311 2.311 3.979) 5.149 4.632 ( -1.696 -1.696 -7.799) 8.160 4.686 ( 0.052 0.052 -2.171) 2.172 4.943 ( 0.743 0.743 -0.250) 1.079 5.040 ( 2.519 2.519 3.585) 5.054 5.375 ( -5.109 -5.109 1.949) 7.484 5.419 ( -2.531 -2.531 -2.389) 4.303 5.474 ( -3.280 -3.280 3.095) 5.576 5.617 ( -1.905 -1.905 0.619) 2.764 5.832 ( -6.933 -6.933 -0.526) 9.819 5.966 ( 0.533 0.533 4.352) 4.417 5.980 ( -5.724 -5.724 -1.727) 8.278 6.126 ( -3.029 -3.029 0.394) 4.301 6.381 ( 5.252 5.252 3.772) 8.330 6.636 ( 0.632 0.632 -0.225) 0.921 6.640 ( -0.444 -0.444 0.182) 0.653 6.762 ( -1.110 -1.110 -5.466) 5.686 7.277 ( 6.965 6.965 4.130) 10.680 7.430 ( 2.950 2.950 0.750) 4.239 7.476 ( 4.368 4.368 -7.425) 9.659 7.627 ( 1.508 1.508 -0.852) 2.297 7.790 ( 6.259 6.259 1.733) 9.019 7.890 ( 2.831 2.831 1.332) 4.220 8.036 ( 0.397 0.397 2.251) 2.320 8.206 ( -0.516 -0.516 -3.772) 3.842 8.498 ( -4.544 -4.544 -0.015) 6.426 8.576 ( -3.429 -3.429 -1.356) 5.035 8.810 ( -0.131 -0.131 -0.851) 0.871 8.905 ( -0.668 -0.668 -1.935) 2.153 ======================= Grid point 20 (14/59) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( 6.473 2.283 5.628) 8.876 2.120 ( 5.384 -3.962 0.137) 6.686 2.387 ( 4.744 1.464 3.844) 6.278 2.442 ( 3.770 0.518 -0.009) 3.805 2.562 ( -3.069 0.159 -2.537) 3.985 2.740 ( -5.398 2.605 -2.095) 6.349 2.884 ( -5.786 -0.867 -3.361) 6.747 3.102 ( -3.086 -4.874 1.009) 5.856 3.461 ( 3.075 -0.735 -6.930) 7.617 3.516 ( 1.926 3.039 -3.068) 4.728 3.637 ( 1.982 3.618 -3.055) 5.133 3.929 ( -1.093 -3.864 -1.371) 4.243 4.291 ( 6.297 -1.970 -2.404) 7.022 4.407 ( 4.367 8.567 2.749) 10.001 4.547 ( 1.341 -0.286 3.424) 3.689 4.678 ( -1.504 2.484 -0.875) 3.033 4.954 ( -1.209 -0.965 0.948) 1.815 5.129 ( 1.252 -0.874 5.282) 5.499 5.315 ( -3.983 -6.363 0.600) 7.531 5.362 ( -4.723 -2.072 5.217) 7.336 5.479 ( -3.256 -1.933 2.555) 4.568 5.646 ( -2.765 -0.612 4.458) 5.282 5.735 ( -1.593 -5.936 2.108) 6.497 5.899 ( -10.115 -1.292 -1.075) 10.253 6.035 ( -0.806 -0.398 3.723) 3.830 6.117 ( -0.995 -1.278 1.672) 2.328 6.485 ( 4.763 3.433 0.533) 5.896 6.591 ( 4.919 -4.181 -0.390) 6.467 6.651 ( 0.651 -0.408 -4.799) 4.860 6.710 ( -2.514 3.374 2.549) 4.920 7.407 ( 4.811 2.687 -5.975) 8.128 7.437 ( 4.384 4.033 1.240) 6.085 7.456 ( 3.471 3.615 -1.892) 5.357 7.647 ( -0.632 2.217 0.232) 2.317 7.869 ( 7.091 3.560 -2.534) 8.329 7.952 ( 2.249 1.546 -0.816) 2.849 8.036 ( 3.499 2.297 -1.958) 4.621 8.175 ( -2.542 1.553 -2.456) 3.861 8.421 ( -4.847 -5.171 -1.234) 7.194 8.489 ( -4.133 -3.718 -1.735) 5.824 8.818 ( 2.246 -0.136 2.870) 3.647 8.910 ( -1.811 1.458 2.014) 3.076 ======================= Grid point 21 (15/59) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 9.237 -16.955 -6.382) 20.335 1.997 ( 13.954 -12.501 -6.376) 19.789 2.440 ( -2.892 5.913 5.141) 8.352 2.536 ( -4.108 5.014 -1.767) 6.718 2.674 ( 2.568 3.218 7.351) 8.426 2.796 ( -3.958 4.441 -1.283) 6.086 2.858 ( -3.980 3.494 0.612) 5.331 3.028 ( -0.132 -2.615 -3.543) 4.405 3.224 ( 4.034 -16.127 -7.785) 18.356 3.474 ( -1.032 3.550 -7.762) 8.598 3.652 ( 2.633 4.781 -3.235) 6.345 3.853 ( -2.157 -1.429 -2.239) 3.422 4.220 ( 7.154 -0.347 -1.329) 7.284 4.421 ( 2.574 -6.023 -0.730) 6.590 4.642 ( 0.334 2.224 1.089) 2.499 4.738 ( -0.670 1.637 2.190) 2.815 4.964 ( -3.056 5.589 -1.886) 6.643 5.153 ( -3.148 -2.085 2.981) 4.810 5.294 ( -1.321 -4.448 5.172) 6.948 5.481 ( -0.195 0.394 6.619) 6.633 5.525 ( -5.288 2.268 8.557) 10.311 5.657 ( -2.565 -2.976 2.397) 4.603 5.762 ( -1.207 0.766 4.135) 4.375 5.903 ( -9.743 2.426 -0.378) 10.047 6.049 ( 1.217 -4.187 2.881) 5.226 6.127 ( -1.067 -1.889 2.573) 3.366 6.483 ( 5.616 -4.318 -0.194) 7.087 6.534 ( 4.094 1.476 -2.132) 4.846 6.605 ( 1.147 1.208 -2.220) 2.776 6.817 ( -0.637 3.851 2.998) 4.921 7.335 ( 4.026 -2.418 -3.437) 5.819 7.404 ( 2.216 -0.176 -2.778) 3.558 7.552 ( 5.381 3.151 0.640) 6.269 7.698 ( -0.251 3.935 -0.168) 3.947 7.814 ( 4.376 -2.587 -4.297) 6.656 7.880 ( 2.453 -3.742 -3.592) 5.738 8.078 ( 1.269 -6.016 -3.295) 6.975 8.108 ( 0.842 7.920 -5.095) 9.455 8.364 ( -6.298 2.855 -2.420) 7.326 8.457 ( -4.740 0.455 0.483) 4.786 8.879 ( 2.566 0.582 4.116) 4.885 9.001 ( -1.499 2.555 5.745) 6.464 ======================= Grid point 22 (16/59) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 13.240 -19.759 -5.174) 24.341 1.678 ( 19.407 -17.097 -5.373) 26.416 2.551 ( 5.500 -10.550 -4.708) 12.795 2.576 ( 1.955 -3.324 -3.060) 4.923 2.644 ( -5.214 1.024 1.357) 5.484 2.814 ( -0.310 3.722 1.618) 4.071 2.894 ( 1.875 -3.612 0.485) 4.098 2.970 ( -2.338 3.679 -2.417) 4.984 3.024 ( -0.605 -0.597 2.441) 2.585 3.413 ( -3.561 3.685 -5.789) 7.732 3.706 ( 2.582 5.746 -0.839) 6.355 3.831 ( -4.424 0.981 -0.645) 4.577 4.215 ( 3.804 -2.376 -0.523) 4.516 4.341 ( 1.861 -0.666 1.796) 2.671 4.649 ( -0.025 0.389 -1.780) 1.822 4.701 ( -0.731 -4.590 -2.275) 5.175 5.082 ( -2.724 9.119 -0.368) 9.525 5.167 ( -2.507 -1.085 1.941) 3.351 5.282 ( -1.075 -3.307 1.347) 3.729 5.576 ( 0.904 -0.543 6.833) 6.914 5.631 ( -1.733 -3.311 3.533) 5.142 5.752 ( -2.721 5.937 6.189) 8.997 5.812 ( -1.145 1.546 -0.004) 1.924 5.946 ( -8.581 5.173 -0.932) 10.063 6.019 ( 2.230 -4.688 2.746) 5.872 6.123 ( -1.330 -2.679 1.306) 3.263 6.424 ( 7.386 -5.586 2.542) 9.603 6.544 ( 1.509 3.654 -1.995) 4.428 6.599 ( -0.553 1.180 -1.567) 2.038 6.891 ( 0.860 1.959 0.934) 2.334 7.241 ( 4.521 -5.515 -0.838) 7.180 7.381 ( 1.563 -1.267 0.783) 2.159 7.517 ( 8.632 -4.397 -3.482) 10.294 7.671 ( 3.372 -8.223 -4.687) 10.048 7.731 ( -0.062 -0.179 0.027) 0.191 7.825 ( -3.522 3.681 -1.262) 5.249 7.925 ( 3.613 -5.918 -1.915) 7.193 8.166 ( -0.382 8.897 -5.491) 10.462 8.405 ( -7.672 5.156 -0.649) 9.266 8.504 ( -3.624 4.008 0.636) 5.440 8.933 ( 2.044 -0.151 2.374) 3.136 9.128 ( -1.563 2.575 5.533) 6.300 ======================= Grid point 23 (17/59) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 18.394 -18.394 0.000) 26.013 1.359 ( 20.800 -20.800 0.000) 29.415 2.054 ( 29.443 -29.443 0.000) 41.639 2.604 ( -2.736 2.736 -0.000) 3.870 2.770 ( -6.484 6.484 -0.000) 9.169 2.862 ( 1.743 -1.743 0.000) 2.465 2.889 ( -3.777 3.777 -0.000) 5.341 2.986 ( -2.228 2.228 -0.000) 3.152 3.042 ( 0.698 -0.698 0.000) 0.987 3.453 ( -6.536 6.536 -0.000) 9.244 3.746 ( 0.201 -0.201 0.000) 0.284 3.870 ( -4.317 4.317 -0.000) 6.105 4.151 ( 3.021 -3.021 0.000) 4.272 4.427 ( -4.921 4.921 -0.000) 6.960 4.592 ( 4.343 -4.343 0.000) 6.142 4.635 ( -0.239 0.239 -0.000) 0.338 5.124 ( 1.603 -1.603 0.000) 2.267 5.178 ( 2.334 -2.334 0.000) 3.301 5.282 ( -3.249 3.249 -0.000) 4.595 5.617 ( 0.015 -0.015 0.000) 0.021 5.618 ( 3.209 -3.209 0.000) 4.538 5.821 ( -2.599 2.599 -0.000) 3.676 5.889 ( -4.641 4.641 -0.000) 6.563 5.989 ( 2.385 -2.385 0.000) 3.373 6.010 ( -0.928 0.928 -0.000) 1.313 6.126 ( -5.385 5.385 -0.000) 7.616 6.366 ( 5.907 -5.907 0.000) 8.353 6.582 ( -2.547 2.547 -0.000) 3.603 6.597 ( -1.223 1.223 -0.000) 1.729 6.909 ( -0.335 0.335 -0.000) 0.473 7.150 ( 6.316 -6.316 0.000) 8.932 7.370 ( 2.352 -2.352 0.000) 3.326 7.390 ( 7.807 -7.807 0.000) 11.040 7.494 ( 7.784 -7.784 0.000) 11.009 7.734 ( 0.021 -0.021 0.000) 0.029 7.851 ( 2.040 -2.040 0.000) 2.885 7.887 ( -4.979 4.979 -0.000) 7.041 8.217 ( -3.775 3.775 -0.000) 5.339 8.491 ( -6.551 6.551 -0.000) 9.265 8.566 ( -3.093 3.093 -0.000) 4.374 8.940 ( 1.132 -1.132 0.000) 1.601 9.212 ( -2.195 2.195 -0.000) 3.104 ======================= Grid point 28 (18/59) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( -0.644 -0.644 -1.001) 1.354 2.184 ( 0.898 0.898 1.395) 1.887 2.347 ( 0.254 0.254 -4.882) 4.895 2.417 ( 0.112 0.112 -4.944) 4.946 2.674 ( 2.765 2.765 5.991) 7.154 2.690 ( -1.107 -1.107 2.775) 3.186 2.802 ( 1.119 1.119 1.423) 2.128 3.053 ( -3.075 -3.075 -1.635) 4.646 3.373 ( 1.461 1.461 -9.005) 9.239 3.433 ( -2.079 -2.079 -6.147) 6.814 3.634 ( 3.328 3.328 -2.851) 5.502 3.849 ( -3.487 -3.487 -3.993) 6.345 4.377 ( 2.625 2.625 0.194) 3.718 4.435 ( 3.823 3.823 -2.167) 5.825 4.648 ( 3.046 3.046 2.803) 5.140 4.667 ( 1.427 1.427 -0.694) 2.134 4.934 ( -4.339 -4.339 0.952) 6.210 5.097 ( -6.514 -6.514 -3.782) 9.958 5.360 ( -0.592 -0.592 10.238) 10.272 5.407 ( -2.425 -2.425 10.056) 10.624 5.499 ( -0.022 -0.022 3.507) 3.507 5.663 ( -3.737 -3.737 1.989) 5.646 5.760 ( -1.760 -1.760 3.452) 4.256 5.789 ( -2.914 -2.914 2.136) 4.642 6.097 ( -0.385 -0.385 4.393) 4.427 6.140 ( -0.983 -0.983 2.660) 3.002 6.515 ( 2.250 2.250 -2.379) 3.972 6.573 ( -0.362 -0.362 -3.844) 3.878 6.701 ( 1.936 1.936 2.048) 3.419 6.717 ( 1.199 1.199 3.585) 3.966 7.387 ( 3.194 3.194 -4.227) 6.186 7.425 ( 1.145 1.145 -4.033) 4.346 7.560 ( 4.562 4.562 2.115) 6.789 7.647 ( 1.137 1.137 -0.522) 1.691 7.914 ( 5.205 5.205 -5.410) 9.135 7.942 ( 2.962 2.962 -4.494) 6.143 8.057 ( 1.103 1.103 -2.594) 3.027 8.078 ( -0.226 -0.226 -4.954) 4.964 8.341 ( -5.023 -5.023 -0.307) 7.110 8.380 ( -4.822 -4.822 -2.015) 7.111 8.917 ( 1.586 1.586 5.518) 5.956 8.946 ( 0.814 0.814 4.200) 4.355 ======================= Grid point 30 (19/59) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.930 ( 13.149 -16.653 -2.628) 21.380 2.145 ( 13.179 -11.074 -2.324) 17.370 2.351 ( -10.803 10.245 -1.024) 14.924 2.456 ( -5.089 6.669 -1.257) 8.482 2.724 ( -1.580 1.497 1.733) 2.783 2.738 ( -2.432 1.011 2.159) 3.405 2.910 ( 2.299 1.662 -0.579) 2.895 2.981 ( -0.458 0.238 -0.700) 0.870 3.214 ( 5.437 -10.636 -2.635) 12.233 3.343 ( -1.986 1.032 -4.881) 5.370 3.658 ( 2.427 4.253 -1.349) 5.080 3.754 ( -5.028 -0.506 -3.333) 6.054 4.349 ( 9.984 -2.591 -0.263) 10.318 4.458 ( 2.819 -3.227 -0.202) 4.290 4.611 ( 0.317 -1.544 -1.311) 2.050 4.788 ( 1.263 1.556 1.572) 2.547 4.863 ( -4.986 4.871 -2.552) 7.423 5.014 ( -13.574 0.782 -1.003) 13.633 5.393 ( 4.681 -6.485 2.654) 8.426 5.568 ( -3.995 4.704 4.890) 7.874 5.608 ( -0.953 0.681 8.749) 8.827 5.655 ( -3.039 -0.570 4.436) 5.408 5.780 ( -0.830 0.177 0.491) 0.981 5.802 ( -3.165 0.274 -0.172) 3.181 6.122 ( 2.086 -3.628 2.741) 5.003 6.163 ( -0.204 -1.348 2.612) 2.947 6.511 ( 0.925 1.773 -1.747) 2.655 6.529 ( -0.145 0.397 -2.021) 2.064 6.685 ( 7.879 -5.219 2.477) 9.770 6.845 ( -2.042 4.704 2.936) 5.909 7.357 ( 3.480 -1.640 -1.698) 4.205 7.391 ( 0.681 0.874 -1.872) 2.175 7.620 ( 3.375 2.528 -1.099) 4.358 7.666 ( -2.167 2.964 -1.307) 3.897 7.835 ( 7.196 -4.013 -3.520) 8.960 7.885 ( 5.149 -6.384 -3.059) 8.754 8.016 ( -0.221 8.077 -4.774) 9.385 8.065 ( -1.617 -1.015 -2.202) 2.914 8.247 ( -3.671 -1.963 -1.063) 4.296 8.369 ( -7.393 3.163 0.150) 8.042 8.981 ( 3.288 -1.020 3.261) 4.742 9.055 ( -1.812 3.537 4.153) 5.748 ======================= Grid point 31 (20/59) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 16.929 -16.929 0.000) 23.941 1.915 ( 16.602 -16.602 0.000) 23.479 2.513 ( -10.915 10.915 -0.000) 15.436 2.518 ( -3.430 3.430 -0.000) 4.850 2.687 ( 9.922 -9.922 0.000) 14.031 2.783 ( -2.955 2.955 -0.000) 4.179 2.884 ( -3.235 3.235 -0.000) 4.575 3.027 ( 10.741 -10.741 0.000) 15.190 3.036 ( -1.976 1.976 -0.000) 2.794 3.318 ( -1.780 1.780 -0.000) 2.517 3.720 ( -2.177 2.177 -0.000) 3.079 3.743 ( -3.905 3.905 -0.000) 5.522 4.291 ( 5.799 -5.799 0.000) 8.202 4.385 ( 3.223 -3.223 0.000) 4.559 4.609 ( -1.641 1.641 -0.000) 2.321 4.717 ( 4.177 -4.177 0.000) 5.907 5.023 ( -6.183 6.183 -0.000) 8.744 5.064 ( -9.792 9.792 -0.000) 13.848 5.321 ( 4.627 -4.627 0.000) 6.543 5.630 ( -0.384 0.384 -0.000) 0.544 5.675 ( 0.779 -0.779 0.000) 1.102 5.778 ( -2.041 2.041 -0.000) 2.886 5.782 ( -0.461 0.461 -0.000) 0.652 5.804 ( -7.760 7.760 -0.000) 10.974 6.086 ( 3.688 -3.688 0.000) 5.216 6.155 ( 2.453 -2.453 0.000) 3.469 6.520 ( -1.601 1.601 -0.000) 2.264 6.520 ( 1.252 -1.252 0.000) 1.770 6.619 ( 5.451 -5.451 0.000) 7.709 6.907 ( -0.696 0.696 -0.000) 0.984 7.303 ( 4.038 -4.038 0.000) 5.711 7.388 ( -0.370 0.370 -0.000) 0.523 7.630 ( 5.871 -5.871 0.000) 8.303 7.642 ( 0.316 -0.316 0.000) 0.446 7.763 ( -0.924 0.924 -0.000) 1.307 7.773 ( 4.708 -4.708 0.000) 6.658 7.980 ( 5.407 -5.407 0.000) 7.647 8.091 ( -4.706 4.706 -0.000) 6.655 8.284 ( -6.773 6.773 -0.000) 9.579 8.440 ( -5.332 5.332 -0.000) 7.541 8.983 ( 1.904 -1.904 0.000) 2.692 9.137 ( -2.800 2.800 -0.000) 3.959 ======================= Grid point 39 (21/59) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 13.724 -13.724 0.000) 19.409 2.118 ( -13.724 13.724 -0.000) 19.409 2.334 ( 9.352 -9.352 0.000) 13.226 2.334 ( -9.352 9.352 -0.000) 13.226 2.739 ( 0.276 -0.276 0.000) 0.391 2.739 ( -0.276 0.276 -0.000) 0.391 2.931 ( 4.237 -4.237 0.000) 5.993 2.931 ( -4.237 4.237 -0.000) 5.993 3.283 ( 3.595 -3.595 0.000) 5.085 3.283 ( -3.595 3.595 -0.000) 5.085 3.669 ( 0.255 -0.255 0.000) 0.360 3.669 ( -0.255 0.255 -0.000) 0.360 4.451 ( 3.850 -3.850 0.000) 5.445 4.451 ( -3.850 3.850 -0.000) 5.445 4.704 ( 11.729 -11.729 0.000) 16.588 4.704 ( -11.729 11.729 -0.000) 16.588 4.851 ( 5.087 -5.087 0.000) 7.194 4.851 ( -5.087 5.087 -0.000) 7.194 5.497 ( 6.882 -6.882 0.000) 9.733 5.497 ( -6.882 6.882 -0.000) 9.733 5.691 ( 0.834 -0.834 0.000) 1.179 5.691 ( -0.834 0.834 -0.000) 1.179 5.770 ( 0.453 -0.453 0.000) 0.641 5.770 ( -0.453 0.453 -0.000) 0.641 6.173 ( 1.563 -1.563 0.000) 2.211 6.173 ( -1.563 1.563 -0.000) 2.211 6.505 ( 0.619 -0.619 0.000) 0.875 6.505 ( -0.619 0.619 -0.000) 0.875 6.815 ( 5.695 -5.695 0.000) 8.054 6.815 ( -5.695 5.695 -0.000) 8.054 7.376 ( 0.874 -0.874 0.000) 1.236 7.376 ( -0.874 0.874 -0.000) 1.236 7.629 ( 0.464 -0.464 0.000) 0.657 7.629 ( -0.464 0.464 -0.000) 0.657 7.912 ( 0.377 -0.377 0.000) 0.533 7.912 ( -0.377 0.377 -0.000) 0.533 7.976 ( 2.614 -2.614 0.000) 3.697 7.976 ( -2.614 2.614 -0.000) 3.697 8.266 ( 5.723 -5.723 0.000) 8.094 8.266 ( -5.723 5.723 -0.000) 8.094 9.053 ( 2.757 -2.757 0.000) 3.899 9.053 ( -2.757 2.757 -0.000) 3.899 ======================= Grid point 78 (22/59) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 14.385 14.385 12.601) 23.929 1.543 ( 17.252 17.252 11.544) 26.992 2.434 ( 18.997 18.997 17.127) 31.860 2.608 ( -3.634 -3.634 -9.696) 10.974 2.624 ( 1.239 1.239 4.612) 4.934 2.852 ( -0.662 -0.662 0.866) 1.275 2.876 ( -2.223 -2.223 -0.510) 3.185 3.012 ( -4.781 -4.781 -3.482) 7.606 3.063 ( -2.024 -2.024 3.925) 4.858 3.551 ( -2.532 -2.532 5.318) 6.411 3.752 ( 0.682 0.682 0.216) 0.988 3.873 ( -2.494 -2.494 1.915) 4.013 4.190 ( 1.829 1.829 1.532) 3.006 4.292 ( -0.387 -0.387 -5.013) 5.043 4.670 ( 2.860 2.860 3.695) 5.478 4.738 ( -2.837 -2.837 1.639) 4.334 5.085 ( 2.676 2.676 -4.695) 6.030 5.089 ( 2.637 2.637 -5.151) 6.360 5.315 ( -6.430 -6.430 1.812) 9.272 5.483 ( -0.581 -0.581 -4.561) 4.634 5.545 ( -0.181 -0.181 -4.799) 4.806 5.721 ( -3.000 -3.000 -7.095) 8.267 5.856 ( -2.105 -2.105 1.604) 3.382 5.917 ( 1.832 1.832 -3.303) 4.198 6.005 ( -3.757 -3.757 -0.162) 5.316 6.129 ( -5.089 -5.089 -0.313) 7.204 6.314 ( 5.251 5.251 -0.380) 7.436 6.618 ( -1.499 -1.499 1.355) 2.517 6.630 ( -0.885 -0.885 1.030) 1.621 6.891 ( -0.960 -0.960 -2.445) 2.797 7.171 ( 6.502 6.502 2.373) 9.497 7.351 ( 3.282 3.282 1.924) 5.024 7.492 ( 6.928 6.928 5.015) 11.007 7.623 ( 6.158 6.158 4.234) 9.683 7.718 ( 1.950 1.950 0.084) 2.759 7.892 ( -3.764 -3.764 -1.179) 5.452 7.928 ( 0.935 0.935 4.245) 4.446 8.301 ( -1.508 -1.508 0.486) 2.187 8.495 ( -5.721 -5.721 0.228) 8.094 8.564 ( -3.762 -3.762 1.041) 5.422 8.886 ( 0.400 0.400 -3.153) 3.203 9.040 ( -0.295 -0.295 -7.666) 7.678 ======================= Grid point 79 (23/59) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( 9.257 13.985 11.773) 20.491 1.937 ( 13.729 12.652 10.949) 21.643 2.414 ( -0.935 -4.135 -7.887) 8.954 2.563 ( -1.786 1.525 -2.239) 3.245 2.677 ( 3.802 -9.364 -4.373) 11.012 2.844 ( -4.492 0.873 -3.140) 5.550 2.899 ( -6.905 -4.073 1.216) 8.108 3.025 ( -3.009 0.615 3.302) 4.509 3.208 ( 9.261 12.023 16.767) 22.616 3.597 ( 0.845 -0.589 2.464) 2.671 3.739 ( 1.877 -1.584 -0.419) 2.491 3.880 ( -3.127 -2.453 3.103) 5.042 4.234 ( 4.967 1.199 1.939) 5.465 4.318 ( 2.061 8.293 1.093) 8.615 4.666 ( 1.273 -4.483 -3.810) 6.020 4.724 ( 0.114 0.015 -1.452) 1.457 5.030 ( 1.285 1.966 -5.199) 5.705 5.050 ( -1.101 -0.338 -2.731) 2.964 5.243 ( -5.637 -4.607 1.547) 7.443 5.423 ( -0.073 -2.701 -4.369) 5.137 5.463 ( -3.123 -0.602 -3.124) 4.458 5.608 ( -2.925 -0.716 -1.962) 3.594 5.750 ( -2.075 -5.837 -3.108) 6.931 5.934 ( -7.684 -2.521 -1.377) 8.203 5.973 ( -1.524 3.102 0.620) 3.512 6.095 ( -1.480 -0.433 -0.088) 1.544 6.416 ( 5.634 5.938 2.379) 8.524 6.596 ( 2.631 -2.922 0.764) 4.005 6.643 ( -0.681 0.088 1.452) 1.607 6.810 ( -0.872 -2.676 -4.625) 5.415 7.317 ( 4.750 6.464 3.934) 8.934 7.434 ( 2.626 2.293 3.548) 4.974 7.572 ( 6.935 -0.614 -1.521) 7.126 7.692 ( -1.650 1.901 -3.033) 3.942 7.834 ( 6.108 4.146 4.342) 8.564 7.882 ( 0.544 3.161 3.602) 4.823 8.014 ( 2.518 4.054 3.196) 5.744 8.256 ( -0.035 -3.008 -1.901) 3.559 8.427 ( -5.775 -3.690 0.393) 6.865 8.511 ( -3.976 -5.414 1.123) 6.810 8.830 ( 1.155 -0.824 -3.416) 3.699 8.941 ( -1.816 -0.654 -4.492) 4.889 ======================= Grid point 80 (24/59) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 6.839 -0.000 -0.000) 6.839 2.082 ( 7.344 -0.000 -0.000) 7.344 2.370 ( 5.555 -0.000 -0.000) 5.555 2.447 ( 7.155 -0.000 -0.000) 7.155 2.571 ( -4.469 -0.000 -0.000) 4.469 2.799 ( -5.485 -0.000 -0.000) 5.485 2.902 ( -8.463 0.000 -0.000) 8.463 3.032 ( -4.866 -0.000 -0.000) 4.866 3.499 ( 7.011 0.000 0.000) 7.011 3.579 ( 2.546 -0.000 -0.000) 2.546 3.720 ( 2.350 -0.000 -0.000) 2.350 3.882 ( -2.627 -0.000 -0.000) 2.627 4.304 ( 4.404 -0.000 -0.000) 4.404 4.481 ( 3.257 0.000 0.000) 3.257 4.482 ( 5.559 -0.000 -0.000) 5.559 4.701 ( 0.218 -0.000 -0.000) 0.218 5.008 ( -0.354 0.000 -0.000) 0.354 5.014 ( -2.836 -0.000 0.000) 2.836 5.254 ( -4.607 -0.000 -0.000) 4.607 5.309 ( -3.273 -0.000 -0.000) 3.273 5.453 ( -1.142 -0.000 -0.000) 1.142 5.621 ( -3.665 -0.000 -0.000) 3.665 5.656 ( -1.109 -0.000 -0.000) 1.109 5.898 ( -10.837 -0.000 -0.000) 10.837 6.007 ( -1.052 -0.000 -0.000) 1.052 6.091 ( -0.844 -0.000 -0.000) 0.844 6.510 ( 5.623 0.000 0.000) 5.623 6.559 ( 3.442 -0.000 -0.000) 3.442 6.693 ( 2.035 0.000 0.000) 2.035 6.706 ( -3.196 -0.000 -0.000) 3.196 7.449 ( 4.033 -0.000 -0.000) 4.033 7.462 ( 2.674 -0.000 -0.000) 2.674 7.526 ( 5.135 -0.000 -0.000) 5.135 7.659 ( -1.719 -0.000 -0.000) 1.719 7.918 ( 2.510 -0.000 0.000) 2.510 7.932 ( 9.460 -0.000 -0.000) 9.460 8.154 ( -0.230 -0.000 -0.000) 0.230 8.156 ( 0.786 0.000 0.000) 0.786 8.406 ( -5.677 -0.000 -0.000) 5.677 8.462 ( -4.022 -0.000 -0.000) 4.022 8.794 ( 1.119 -0.000 -0.000) 1.119 8.901 ( -2.269 -0.000 -0.000) 2.269 ======================= Grid point 85 (25/59) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( 27.142 0.000 0.000) 27.142 0.822 ( 26.423 0.000 0.000) 26.423 1.600 ( 50.478 0.000 0.000) 50.478 2.658 ( -3.671 -0.000 -0.000) 3.671 2.802 ( -4.031 -0.000 -0.000) 4.031 2.910 ( -2.832 -0.000 -0.000) 2.832 2.977 ( -1.190 -0.000 -0.000) 1.190 2.994 ( -0.158 -0.000 -0.000) 0.158 3.007 ( -1.902 -0.000 -0.000) 1.902 3.572 ( -7.912 -0.000 -0.000) 7.912 3.727 ( -2.281 -0.000 -0.000) 2.281 3.926 ( -3.201 -0.000 -0.000) 3.201 4.161 ( -0.291 -0.000 -0.000) 0.291 4.373 ( -4.407 -0.000 -0.000) 4.407 4.645 ( 1.960 0.000 0.000) 1.960 4.648 ( -0.001 -0.000 -0.000) 0.001 5.074 ( 8.575 0.000 0.000) 8.575 5.102 ( 7.313 0.000 0.000) 7.313 5.337 ( -5.047 -0.000 -0.000) 5.047 5.553 ( 5.489 0.000 0.000) 5.489 5.637 ( 0.819 0.000 0.000) 0.819 5.824 ( -5.342 -0.000 -0.000) 5.342 5.921 ( -1.042 -0.000 -0.000) 1.042 5.993 ( 2.668 0.000 0.000) 2.668 6.106 ( -1.228 -0.000 -0.000) 1.228 6.211 ( 1.847 0.000 0.000) 1.847 6.393 ( -1.466 -0.000 -0.000) 1.466 6.499 ( -10.199 -0.000 -0.000) 10.199 6.643 ( -3.367 -0.000 -0.000) 3.367 6.933 ( -3.272 -0.000 -0.000) 3.272 7.031 ( 10.268 0.000 0.000) 10.268 7.203 ( 5.177 0.000 0.000) 5.177 7.325 ( 7.521 0.000 0.000) 7.521 7.406 ( 12.133 0.000 0.000) 12.133 7.723 ( 1.760 0.000 0.000) 1.760 7.833 ( -2.126 -0.000 -0.000) 2.126 7.974 ( -5.191 -0.000 -0.000) 5.191 8.245 ( -8.182 -0.000 -0.000) 8.182 8.560 ( -2.321 -0.000 -0.000) 2.321 8.647 ( -5.281 -0.000 -0.000) 5.281 8.913 ( 0.394 0.000 0.000) 0.394 9.249 ( -2.500 -0.000 -0.000) 2.500 ======================= Grid point 88 (26/59) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 8.773 8.773 8.740) 15.176 2.200 ( 3.540 3.540 0.338) 5.018 2.380 ( 5.431 5.431 4.429) 8.866 2.497 ( -1.093 -1.093 -3.766) 4.071 2.663 ( -1.242 -1.242 -7.635) 7.834 2.677 ( -3.022 -3.022 -1.874) 4.667 2.814 ( -4.936 -4.936 0.335) 6.989 2.994 ( -5.379 -5.379 2.719) 8.078 3.542 ( 6.576 6.576 7.538) 11.971 3.623 ( 2.918 2.918 -4.033) 5.770 3.712 ( 0.906 0.906 -4.282) 4.470 3.870 ( -4.678 -4.678 2.823) 7.194 4.351 ( 3.605 3.605 1.819) 5.413 4.445 ( 7.536 7.536 6.449) 12.457 4.582 ( 0.261 0.261 -5.258) 5.271 4.722 ( 2.693 2.693 -3.175) 4.958 4.954 ( -0.504 -0.504 -3.774) 3.841 5.058 ( -1.994 -1.994 4.191) 5.052 5.178 ( -6.213 -6.213 3.902) 9.614 5.266 ( -7.596 -7.596 -4.515) 11.652 5.467 ( 2.204 2.204 0.186) 3.123 5.580 ( 0.186 0.186 1.357) 1.382 5.682 ( -3.376 -3.376 -0.100) 4.776 5.776 ( -7.200 -7.200 -1.196) 10.252 6.010 ( 1.933 1.933 1.204) 2.987 6.091 ( -0.421 -0.421 0.605) 0.849 6.533 ( 4.693 4.693 1.945) 6.916 6.637 ( 0.058 0.058 0.774) 0.778 6.642 ( -0.291 -0.291 1.372) 1.432 6.717 ( -1.667 -1.667 -4.562) 5.135 7.450 ( 4.769 4.769 3.686) 7.686 7.507 ( 2.096 2.096 0.643) 3.032 7.577 ( 1.516 1.516 -5.762) 6.148 7.636 ( -0.918 -0.918 -0.697) 1.473 7.970 ( 4.143 4.143 3.430) 6.789 8.001 ( 7.403 7.403 0.841) 10.503 8.087 ( 2.962 2.962 1.258) 4.374 8.207 ( -0.295 -0.295 -3.909) 3.931 8.345 ( -5.789 -5.789 0.366) 8.195 8.440 ( -5.734 -5.734 -0.817) 8.150 8.812 ( 0.385 0.385 -0.095) 0.552 8.874 ( -1.267 -1.267 -0.754) 1.944 ======================= Grid point 89 (27/59) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.063 ( 9.290 -10.605 -5.568) 15.158 2.212 ( 5.336 1.193 0.585) 5.499 2.402 ( 2.996 -3.308 -3.763) 5.838 2.507 ( -2.163 2.599 -1.501) 3.700 2.618 ( 2.462 5.093 5.619) 7.974 2.702 ( -7.925 3.597 1.022) 8.763 2.803 ( -0.843 2.112 1.704) 2.842 2.965 ( -6.373 -3.749 2.821) 7.913 3.482 ( 6.760 -5.853 -11.999) 14.964 3.593 ( 0.707 3.407 -7.898) 8.631 3.722 ( 1.649 3.833 -1.262) 4.359 3.824 ( -4.417 -3.464 -0.309) 5.622 4.370 ( 7.224 -2.026 -1.144) 7.589 4.475 ( 1.518 -3.446 -1.355) 4.002 4.636 ( 5.146 -0.568 1.103) 5.293 4.751 ( 5.924 5.235 1.004) 7.969 4.925 ( -5.433 4.586 -1.818) 7.339 5.048 ( -7.959 -3.851 1.281) 8.934 5.173 ( -2.087 -3.960 5.880) 7.390 5.274 ( -6.937 4.285 9.369) 12.420 5.486 ( 4.071 -0.193 0.058) 4.076 5.601 ( -1.137 -1.828 0.974) 2.363 5.676 ( -1.185 0.683 4.644) 4.841 5.742 ( -9.319 1.062 2.077) 9.607 6.041 ( 2.394 -1.280 1.720) 3.213 6.095 ( -0.479 -0.599 1.286) 1.497 6.565 ( 3.320 -1.428 -1.977) 4.120 6.600 ( 1.730 -0.738 -1.496) 2.403 6.644 ( 1.086 -1.261 -0.386) 1.708 6.738 ( -2.477 3.941 3.778) 5.995 7.455 ( 3.798 -2.989 -4.289) 6.462 7.489 ( 1.763 -0.333 -3.732) 4.141 7.598 ( 2.901 4.386 2.134) 5.676 7.654 ( -2.139 1.207 2.265) 3.341 7.964 ( 7.609 -3.438 -3.975) 9.247 8.039 ( 8.087 -2.490 -5.037) 9.848 8.129 ( 0.351 -1.886 -2.628) 3.254 8.165 ( 0.955 5.398 -0.732) 5.531 8.297 ( -7.259 0.312 -1.368) 7.394 8.368 ( -7.418 0.788 -0.734) 7.496 8.846 ( 1.758 -0.139 4.084) 4.448 8.898 ( -2.005 1.022 4.229) 4.790 ======================= Grid point 90 (28/59) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 14.526 -14.526 -7.277) 21.794 2.020 ( 14.345 -14.345 -6.691) 21.362 2.464 ( -6.263 6.263 4.226) 9.813 2.539 ( -2.530 2.530 -0.447) 3.605 2.724 ( -1.352 1.352 0.105) 1.915 2.769 ( -5.570 5.570 -0.510) 7.894 2.913 ( -0.455 0.455 7.308) 7.337 2.970 ( -1.571 1.571 0.172) 2.229 3.129 ( 12.864 -12.864 -14.031) 22.975 3.493 ( -1.938 1.938 -9.530) 9.916 3.751 ( -0.667 0.667 -1.269) 1.581 3.782 ( -2.724 2.724 -2.261) 4.466 4.309 ( 5.295 -5.295 -0.953) 7.549 4.361 ( 5.753 -5.753 0.404) 8.146 4.650 ( -2.821 2.821 -1.158) 4.154 4.756 ( 3.171 -3.171 -1.563) 4.749 5.039 ( -6.703 6.703 1.406) 9.583 5.050 ( -5.817 5.817 -1.108) 8.301 5.244 ( 2.977 -2.977 7.198) 8.339 5.493 ( 1.187 -1.187 4.426) 4.734 5.501 ( -4.127 4.127 10.173) 11.728 5.623 ( -1.395 1.395 3.328) 3.869 5.776 ( -1.953 1.953 3.624) 4.556 5.821 ( -6.281 6.281 1.331) 8.982 6.028 ( 3.663 -3.663 2.265) 5.653 6.107 ( 1.097 -1.097 1.703) 2.304 6.491 ( 5.514 -5.514 0.555) 7.818 6.577 ( -1.174 1.174 -2.666) 3.141 6.623 ( 0.956 -0.956 -0.777) 1.559 6.846 ( -2.370 2.370 3.590) 4.911 7.340 ( 4.806 -4.806 -2.913) 7.394 7.420 ( 1.523 -1.523 -2.771) 3.509 7.675 ( 2.027 -2.027 -0.290) 2.882 7.678 ( -1.095 1.095 0.372) 1.592 7.822 ( 2.585 -2.585 -4.113) 5.503 7.871 ( 6.799 -6.799 -6.377) 11.537 8.017 ( 4.644 -4.644 -2.381) 6.985 8.220 ( -3.955 3.955 -5.111) 7.577 8.312 ( -6.241 6.241 -1.573) 8.965 8.428 ( -5.351 5.351 0.317) 7.574 8.905 ( 1.056 -1.056 4.472) 4.715 9.007 ( -1.734 1.734 6.914) 7.336 ======================= Grid point 92 (29/59) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 24.172 -8.010 0.000) 25.464 1.338 ( 21.329 -17.644 0.000) 27.681 2.336 ( 36.621 -7.260 0.000) 37.334 2.596 ( -2.081 1.793 -0.000) 2.747 2.727 ( -6.289 1.490 -0.000) 6.463 2.851 ( -2.082 1.447 -0.000) 2.535 2.918 ( -0.660 2.611 -0.000) 2.693 2.965 ( -3.450 0.998 -0.000) 3.592 3.017 ( -0.237 -2.433 0.000) 2.444 3.434 ( -6.073 3.748 -0.000) 7.136 3.667 ( -6.479 -1.615 -0.000) 6.678 3.868 ( -3.506 0.915 -0.000) 3.623 4.192 ( 3.921 1.173 0.000) 4.093 4.316 ( -4.828 -3.604 -0.000) 6.025 4.659 ( 1.528 1.622 -0.000) 2.228 4.682 ( 5.688 0.484 0.000) 5.708 5.112 ( -7.814 1.501 -0.000) 7.957 5.188 ( 4.804 -0.097 0.000) 4.805 5.306 ( 3.511 0.048 0.000) 3.511 5.632 ( 3.960 1.004 0.000) 4.086 5.669 ( 3.742 -0.475 0.000) 3.772 5.766 ( -3.267 -0.635 -0.000) 3.328 5.903 ( -1.445 2.518 -0.000) 2.903 6.014 ( -3.425 5.218 -0.000) 6.242 6.034 ( 3.963 0.513 0.000) 3.996 6.220 ( -0.573 9.741 -0.000) 9.757 6.321 ( 3.031 -8.669 0.000) 9.184 6.481 ( -4.680 -5.036 0.000) 6.875 6.593 ( -3.093 0.119 -0.000) 3.096 6.881 ( -2.860 -0.323 -0.000) 2.878 7.185 ( 6.956 -2.284 0.000) 7.321 7.340 ( 4.470 -6.715 0.000) 8.067 7.416 ( 3.941 -0.067 0.000) 3.942 7.581 ( 7.214 -2.705 0.000) 7.704 7.758 ( 3.059 2.420 0.000) 3.901 7.840 ( 1.680 -1.651 0.000) 2.355 7.877 ( -2.273 0.779 -0.000) 2.402 8.106 ( -11.652 -1.518 -0.000) 11.750 8.500 ( -4.497 5.014 -0.000) 6.736 8.546 ( -3.774 1.288 -0.000) 3.988 8.920 ( -0.727 -1.647 0.000) 1.801 9.194 ( -3.678 1.100 -0.000) 3.839 ======================= Grid point 93 (30/59) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 23.392 0.000 7.689) 24.624 1.274 ( 23.636 0.000 9.199) 25.363 2.368 ( 37.238 0.000 11.353) 38.930 2.610 ( -2.094 -0.000 -0.346) 2.122 2.716 ( -6.446 -0.000 -2.057) 6.766 2.794 ( -1.807 -0.000 -8.784) 8.968 2.937 ( -2.767 -0.000 1.388) 3.096 2.988 ( 0.764 0.000 1.464) 1.651 3.038 ( -4.404 0.000 3.111) 5.392 3.489 ( -4.718 0.000 3.661) 5.971 3.659 ( -6.527 -0.000 0.307) 6.534 3.871 ( -3.410 -0.000 0.163) 3.413 4.227 ( 5.737 0.000 1.155) 5.852 4.265 ( -6.031 -0.000 -1.175) 6.144 4.633 ( 3.725 0.000 -1.722) 4.103 4.750 ( 0.554 0.000 4.392) 4.426 5.113 ( -4.406 -0.000 -1.690) 4.719 5.170 ( 5.333 0.000 -2.375) 5.838 5.299 ( 0.918 0.000 -0.440) 1.018 5.587 ( 3.032 -0.000 -5.655) 6.417 5.650 ( 2.005 -0.000 -2.789) 3.435 5.771 ( -1.855 -0.000 -0.627) 1.958 5.838 ( 0.416 -0.000 -6.146) 6.160 6.002 ( 3.073 -0.000 -4.133) 5.150 6.111 ( -1.178 0.000 0.973) 1.528 6.227 ( 3.038 0.000 0.509) 3.080 6.354 ( -2.923 -0.000 -0.561) 2.976 6.401 ( -5.608 -0.000 1.761) 5.879 6.605 ( -3.653 -0.000 1.337) 3.890 6.880 ( -3.347 -0.000 -0.153) 3.350 7.172 ( 8.136 0.000 0.518) 8.152 7.284 ( 4.679 0.000 0.400) 4.696 7.428 ( 4.623 0.000 1.757) 4.945 7.589 ( 4.187 0.000 3.298) 5.330 7.777 ( 8.557 0.000 -0.607) 8.579 7.839 ( 0.849 0.000 3.061) 3.177 7.900 ( -5.391 -0.000 0.786) 5.448 8.152 ( -11.579 0.000 7.233) 13.652 8.529 ( -1.582 -0.000 -1.042) 1.894 8.552 ( -5.833 -0.000 -0.278) 5.840 8.895 ( -1.209 -0.000 -1.685) 2.074 9.152 ( -2.454 -0.000 -6.199) 6.668 ======================= Grid point 98 (31/59) ======================= q-point: ( 0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( -0.485 -0.485 -2.297) 2.398 2.157 ( 0.485 0.485 -2.297) 2.398 2.403 ( -1.028 -1.028 -4.329) 4.566 2.403 ( 1.028 1.028 -4.329) 4.566 2.669 ( -0.364 -0.364 3.200) 3.241 2.669 ( 0.364 0.364 3.200) 3.241 2.930 ( -5.187 -5.187 3.950) 8.331 2.930 ( 5.187 5.187 3.950) 8.331 3.398 ( -0.168 -0.168 -10.465) 10.468 3.398 ( 0.168 0.168 -10.465) 10.468 3.739 ( -3.726 -3.726 -2.778) 5.957 3.739 ( 3.726 3.726 -2.778) 5.957 4.454 ( -1.622 -1.622 0.057) 2.294 4.454 ( 1.622 1.622 0.057) 2.294 4.733 ( -0.494 -0.494 -2.167) 2.277 4.733 ( 0.494 0.494 -2.167) 2.277 4.881 ( -4.838 -4.838 -1.439) 6.991 4.881 ( 4.838 4.838 -1.439) 6.991 5.367 ( -0.158 -0.158 11.531) 11.533 5.367 ( 0.158 0.158 11.531) 11.533 5.557 ( -2.919 -2.919 1.279) 4.321 5.557 ( 2.919 2.919 1.279) 4.321 5.739 ( -0.480 -0.480 4.339) 4.391 5.739 ( 0.480 0.480 4.339) 4.391 6.108 ( -0.871 -0.871 2.742) 3.006 6.108 ( 0.871 0.871 2.742) 3.006 6.558 ( -0.764 -0.764 -2.612) 2.826 6.558 ( 0.764 0.764 -2.612) 2.826 6.735 ( -0.018 -0.018 3.387) 3.387 6.735 ( 0.018 0.018 3.387) 3.387 7.434 ( -0.315 -0.315 -3.684) 3.711 7.434 ( 0.315 0.315 -3.684) 3.711 7.651 ( -1.292 -1.292 0.652) 1.940 7.651 ( 1.292 1.292 0.652) 1.940 7.996 ( -0.009 -0.009 -5.009) 5.009 7.996 ( 0.009 0.009 -5.009) 5.009 8.088 ( -0.006 -0.006 -6.190) 6.190 8.088 ( 0.006 0.006 -6.190) 6.190 8.265 ( -1.032 -1.032 0.377) 1.507 8.265 ( 1.032 1.032 0.377) 1.507 8.950 ( -0.349 -0.349 5.766) 5.787 8.950 ( 0.349 0.349 5.766) 5.787 ======================= Grid point 101 (32/59) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 20.259 -10.617 0.000) 22.872 1.883 ( 15.775 -17.715 0.000) 23.721 2.491 ( -7.195 6.073 -0.000) 9.415 2.522 ( -6.565 5.888 -0.000) 8.819 2.744 ( 2.633 0.145 0.000) 2.637 2.792 ( -1.435 2.460 -0.000) 2.848 2.874 ( -1.743 0.874 -0.000) 1.950 2.975 ( -1.227 -3.446 0.000) 3.658 3.135 ( 14.034 -2.418 0.000) 14.241 3.326 ( -1.401 2.055 -0.000) 2.487 3.611 ( -4.024 -3.080 -0.000) 5.067 3.798 ( -2.483 3.477 -0.000) 4.272 4.210 ( -1.470 -7.082 0.000) 7.232 4.408 ( 6.067 -3.110 0.000) 6.818 4.631 ( -0.316 3.240 -0.000) 3.255 4.796 ( 8.795 -0.940 0.000) 8.845 4.899 ( -12.828 3.760 -0.000) 13.368 5.183 ( -0.209 8.192 -0.000) 8.195 5.369 ( 6.193 -0.568 0.000) 6.219 5.657 ( -0.188 2.372 -0.000) 2.379 5.692 ( 1.630 1.409 0.000) 2.154 5.755 ( 0.783 0.089 0.000) 0.788 5.798 ( -1.936 5.764 -0.000) 6.080 5.856 ( -2.653 6.331 -0.000) 6.864 6.116 ( 5.383 -1.497 0.000) 5.587 6.189 ( 3.361 0.895 0.000) 3.478 6.477 ( -3.000 -2.620 -0.000) 3.983 6.502 ( 0.736 -3.343 0.000) 3.423 6.579 ( 1.641 -6.841 0.000) 7.035 6.861 ( -3.506 -1.939 -0.000) 4.006 7.293 ( 2.146 -3.219 0.000) 3.869 7.382 ( -2.285 0.673 -0.000) 2.382 7.526 ( 0.930 -6.484 0.000) 6.550 7.679 ( -4.399 -3.013 -0.000) 5.332 7.728 ( 0.767 0.094 0.000) 0.772 7.821 ( 5.395 -0.877 0.000) 5.466 7.956 ( -11.654 -2.450 -0.000) 11.909 8.044 ( 9.506 -1.859 0.000) 9.686 8.327 ( -3.739 6.934 -0.000) 7.878 8.467 ( -1.465 5.277 -0.000) 5.477 8.950 ( -0.405 -3.751 0.000) 3.773 9.112 ( -4.714 1.452 -0.000) 4.932 ======================= Grid point 102 (33/59) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 21.224 -6.149 3.959) 22.449 1.696 ( 19.188 -11.558 6.462) 23.314 2.539 ( -4.225 1.684 -0.512) 4.577 2.585 ( -5.536 3.643 -1.998) 6.922 2.736 ( 0.889 -2.803 -5.064) 5.856 2.797 ( -0.038 2.355 2.241) 3.251 2.917 ( -3.629 0.683 -1.520) 3.994 2.929 ( 0.201 -0.088 4.368) 4.374 3.134 ( 18.193 -1.309 3.135) 18.507 3.407 ( -3.713 2.571 5.089) 6.804 3.577 ( -5.274 -2.270 1.251) 5.877 3.829 ( -2.289 -0.861 1.646) 2.948 4.154 ( -5.293 -1.071 0.211) 5.405 4.375 ( 7.765 -1.973 0.762) 8.048 4.668 ( 1.033 1.214 -1.902) 2.481 4.773 ( 3.134 0.267 -0.179) 3.151 4.962 ( -10.353 1.491 2.227) 10.694 5.230 ( 2.836 1.316 -2.782) 4.186 5.357 ( 4.763 0.191 -2.409) 5.341 5.607 ( 1.274 1.662 -7.266) 7.562 5.686 ( 1.913 -0.270 -5.957) 6.263 5.746 ( 0.922 3.241 -2.233) 4.042 5.833 ( 1.108 2.741 -3.542) 4.614 6.004 ( -2.171 7.494 2.674) 8.248 6.079 ( 5.148 -0.256 -2.530) 5.742 6.219 ( 1.431 6.229 -1.739) 6.624 6.370 ( 4.127 -9.774 0.643) 10.629 6.435 ( -2.896 -5.222 0.756) 6.019 6.556 ( -3.813 -1.053 1.921) 4.398 6.834 ( -3.319 -0.693 -0.017) 3.391 7.264 ( 2.811 -1.203 0.414) 3.085 7.364 ( 0.424 -2.096 -0.722) 2.257 7.474 ( 0.184 -2.788 1.778) 3.312 7.620 ( -2.425 -4.253 2.304) 5.411 7.785 ( -3.649 2.746 1.308) 4.750 7.833 ( 2.437 0.124 1.637) 2.939 7.972 ( -10.986 -2.132 6.601) 12.993 8.030 ( 11.346 -1.544 2.505) 11.721 8.421 ( -4.925 4.320 0.755) 6.595 8.518 ( 0.151 2.258 -0.585) 2.337 8.886 ( -1.818 -2.343 -2.039) 3.599 9.096 ( -4.130 0.865 -4.302) 6.026 ======================= Grid point 103 (34/59) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 17.585 0.000 8.576) 19.565 1.739 ( 19.245 0.000 9.753) 21.575 2.506 ( -5.801 -0.000 -7.790) 9.713 2.528 ( -8.644 -0.000 -7.961) 11.751 2.651 ( 0.561 -0.000 -0.943) 1.097 2.866 ( -4.747 -0.000 2.178) 5.223 2.940 ( 0.909 0.000 4.335) 4.430 3.002 ( 2.054 0.000 5.887) 6.235 3.183 ( 19.364 0.000 4.745) 19.937 3.515 ( -5.340 0.000 5.986) 8.022 3.587 ( -3.931 0.000 2.650) 4.740 3.845 ( -1.427 0.000 1.983) 2.443 4.163 ( -4.095 -0.000 1.659) 4.418 4.376 ( 7.532 0.000 1.306) 7.645 4.606 ( -1.948 -0.000 -5.798) 6.116 4.788 ( -0.345 -0.000 -0.527) 0.630 5.000 ( -7.278 -0.000 1.601) 7.452 5.163 ( 2.978 -0.000 -6.080) 6.770 5.310 ( 4.104 -0.000 -3.506) 5.398 5.512 ( -0.194 -0.000 -8.257) 8.259 5.576 ( 1.977 -0.000 -6.637) 6.925 5.724 ( 2.757 -0.000 -3.137) 4.177 5.795 ( -0.081 -0.000 -4.938) 4.938 6.003 ( 3.978 -0.000 -3.207) 5.110 6.129 ( 2.108 0.000 1.634) 2.667 6.318 ( 2.972 0.000 0.068) 2.972 6.325 ( 0.707 0.000 3.342) 3.416 6.345 ( -4.687 -0.000 0.859) 4.765 6.574 ( -2.845 0.000 1.916) 3.430 6.828 ( -2.819 -0.000 -1.275) 3.094 7.274 ( 2.039 0.000 2.812) 3.473 7.354 ( 2.595 0.000 1.978) 3.263 7.462 ( -3.090 -0.000 -0.415) 3.117 7.632 ( -1.064 0.000 3.231) 3.401 7.815 ( -3.888 -0.000 -0.318) 3.901 7.864 ( 1.961 0.000 2.274) 3.003 8.034 ( 6.449 0.000 4.415) 7.816 8.097 ( -6.259 0.000 6.056) 8.709 8.466 ( -3.185 -0.000 1.321) 3.448 8.522 ( 0.661 -0.000 -0.963) 1.168 8.833 ( -2.374 -0.000 -2.688) 3.586 9.026 ( -2.253 -0.000 -5.509) 5.952 ======================= Grid point 108 (35/59) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 13.744 -9.285 0.000) 16.587 2.152 ( -9.285 13.744 -0.000) 16.587 2.309 ( 7.137 -9.690 0.000) 12.035 2.309 ( -9.690 7.137 0.000) 12.035 2.732 ( -0.308 -0.459 0.000) 0.553 2.732 ( -0.459 -0.308 0.000) 0.553 2.930 ( 0.351 -1.277 0.000) 1.325 2.930 ( -1.277 0.351 0.000) 1.325 3.288 ( 0.535 -0.463 0.000) 0.708 3.288 ( -0.463 0.535 0.000) 0.708 3.684 ( 2.227 0.194 0.000) 2.236 3.684 ( 0.194 2.227 0.000) 2.236 4.393 ( 2.963 -9.632 0.000) 10.077 4.393 ( -9.632 2.963 -0.000) 10.077 4.666 ( 4.970 -6.352 0.000) 8.066 4.666 ( -6.352 4.970 -0.000) 8.066 4.988 ( 10.924 1.440 0.000) 11.019 4.988 ( 1.440 10.924 0.000) 11.019 5.517 ( 7.234 -4.826 0.000) 8.696 5.517 ( -4.826 7.234 -0.000) 8.696 5.715 ( 2.407 2.102 0.000) 3.196 5.715 ( 2.102 2.407 0.000) 3.196 5.789 ( 2.202 0.177 0.000) 2.209 5.789 ( 0.177 2.202 -0.000) 2.209 6.197 ( 2.459 0.585 0.000) 2.527 6.197 ( 0.585 2.459 -0.000) 2.527 6.480 ( -1.513 -1.795 0.000) 2.347 6.480 ( -1.795 -1.513 0.000) 2.347 6.774 ( 2.379 -7.593 0.000) 7.957 6.774 ( -7.593 2.379 -0.000) 7.957 7.343 ( -1.851 -2.562 0.000) 3.161 7.343 ( -2.562 -1.851 0.000) 3.161 7.597 ( -0.915 -3.077 0.000) 3.210 7.597 ( -3.077 -0.915 0.000) 3.210 7.818 ( -2.011 -8.321 0.000) 8.561 7.818 ( -8.321 -2.011 -0.000) 8.561 8.004 ( 7.894 -5.264 0.000) 9.488 8.004 ( -5.264 7.894 -0.000) 9.488 8.342 ( 8.831 -0.012 0.000) 8.831 8.342 ( -0.012 8.831 -0.000) 8.831 9.020 ( 0.654 -4.838 0.000) 4.882 9.020 ( -4.838 0.654 -0.000) 4.882 ======================= Grid point 110 (36/59) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 16.573 -8.094 1.503) 18.505 2.116 ( 11.738 -11.987 1.893) 16.883 2.370 ( -7.796 9.370 0.518) 12.200 2.428 ( -6.718 5.626 1.049) 8.825 2.722 ( -2.151 1.014 -2.001) 3.108 2.743 ( -2.270 1.032 -1.042) 2.703 2.821 ( -4.029 -2.299 -5.177) 6.951 2.993 ( 1.925 -1.234 5.873) 6.302 3.279 ( -1.325 1.093 3.246) 3.673 3.374 ( 1.984 0.069 6.702) 6.990 3.598 ( 2.668 -1.264 -3.360) 4.473 3.817 ( 1.234 2.217 5.349) 5.920 4.224 ( 3.361 -11.306 0.976) 11.836 4.438 ( -4.248 1.970 -0.357) 4.696 4.636 ( 0.249 1.028 0.200) 1.077 4.704 ( -7.224 1.545 -2.469) 7.789 4.970 ( 9.822 -1.016 0.765) 9.904 5.174 ( -0.945 8.028 0.438) 8.095 5.443 ( 6.322 -1.508 -3.511) 7.387 5.564 ( -2.645 3.787 -5.917) 7.506 5.659 ( 2.514 5.285 -8.939) 10.684 5.754 ( 5.314 3.241 -2.237) 6.614 5.815 ( 2.098 2.167 -0.926) 3.155 5.863 ( -0.302 6.515 1.932) 6.802 6.165 ( 4.130 -0.462 -3.750) 5.597 6.201 ( 1.618 1.672 -3.161) 3.925 6.445 ( -3.094 -3.099 1.549) 4.645 6.509 ( -1.644 -0.950 3.978) 4.408 6.616 ( 4.176 -10.033 -1.639) 10.990 6.782 ( -5.572 0.611 -1.349) 5.766 7.292 ( -3.446 -3.501 0.332) 4.924 7.349 ( -2.840 -1.263 2.588) 4.045 7.519 ( -2.777 -4.959 -1.308) 5.833 7.613 ( -4.578 -1.219 2.029) 5.154 7.744 ( -2.958 -5.167 3.977) 7.160 7.821 ( -9.264 -3.424 5.717) 11.412 7.956 ( 7.011 -2.980 2.025) 7.883 8.114 ( -1.893 4.899 1.289) 5.408 8.368 ( 7.879 2.636 1.319) 8.413 8.465 ( 1.009 6.342 0.258) 6.427 8.922 ( -0.440 -4.888 -2.639) 5.573 9.010 ( -5.257 1.088 -3.040) 6.170 ======================= Grid point 111 (37/59) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.950 ( 12.151 -5.521 2.292) 13.542 2.037 ( 13.257 -4.937 4.097) 14.728 2.388 ( -4.681 0.816 -5.442) 7.224 2.474 ( -4.099 -2.123 -6.630) 8.078 2.628 ( -3.006 2.925 -3.368) 5.379 2.757 ( -4.848 1.251 1.998) 5.390 2.877 ( -3.409 2.987 5.832) 7.386 3.063 ( 3.830 -1.414 6.281) 7.491 3.377 ( -2.627 1.934 5.719) 6.584 3.461 ( 5.790 0.942 2.729) 6.470 3.564 ( -1.105 -1.956 1.889) 2.935 3.878 ( 3.050 -2.163 3.204) 4.924 4.148 ( 0.895 -3.663 4.842) 6.137 4.423 ( -3.316 -0.779 -3.355) 4.781 4.602 ( 0.018 -0.787 -5.647) 5.702 4.711 ( -6.762 2.684 0.068) 7.275 4.970 ( 3.976 -0.695 0.642) 4.087 5.190 ( 0.077 0.125 -5.190) 5.193 5.380 ( 5.463 0.345 -3.754) 6.637 5.500 ( 0.752 2.220 -7.678) 8.028 5.609 ( 4.362 2.793 -6.616) 8.402 5.765 ( 4.100 3.366 -4.074) 6.689 5.793 ( 3.190 0.980 -4.163) 5.335 6.015 ( 1.035 7.102 -0.046) 7.177 6.112 ( 2.583 2.679 -1.354) 3.960 6.196 ( 0.511 5.269 -3.022) 6.095 6.399 ( -2.634 -6.740 0.985) 7.303 6.478 ( 5.125 -7.422 2.044) 9.248 6.559 ( -1.145 -1.640 4.645) 5.058 6.777 ( -3.252 1.296 -1.508) 3.812 7.267 ( -4.780 -2.431 3.069) 6.179 7.370 ( -2.103 -1.164 2.362) 3.370 7.422 ( -5.473 -3.788 -1.998) 6.949 7.623 ( -3.541 -2.340 3.220) 5.327 7.754 ( -3.819 -1.150 2.722) 4.829 7.874 ( -7.895 -2.058 6.294) 10.305 7.960 ( 2.608 -1.389 2.127) 3.641 8.181 ( 2.462 1.584 1.587) 3.330 8.451 ( 5.968 3.637 2.972) 7.595 8.527 ( 2.092 2.280 -0.337) 3.113 8.818 ( -1.904 -3.207 -2.851) 4.694 8.975 ( -3.575 1.155 -3.547) 5.167 ======================= Grid point 112 (38/59) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 2.410 -0.000 -2.019) 3.144 2.019 ( 2.403 -0.000 -4.931) 5.485 2.301 ( -0.953 -0.000 -4.257) 4.363 2.349 ( 2.138 0.000 -1.119) 2.413 2.646 ( -1.230 -0.000 0.301) 1.266 2.825 ( -2.336 0.000 4.376) 4.961 2.985 ( -3.085 0.000 4.662) 5.590 3.127 ( 4.942 0.000 2.943) 5.752 3.434 ( 3.564 -0.000 -2.782) 4.521 3.517 ( -2.444 0.000 5.852) 6.342 3.572 ( -3.702 -0.000 2.044) 4.229 3.893 ( 2.988 0.000 2.031) 3.612 4.226 ( 0.604 0.000 6.906) 6.932 4.333 ( -8.178 -0.000 -5.664) 9.947 4.522 ( 3.849 -0.000 -3.950) 5.515 4.725 ( -3.028 -0.000 -0.896) 3.157 4.974 ( -0.733 0.000 0.622) 0.961 5.100 ( -1.007 -0.000 -5.694) 5.782 5.339 ( 5.832 0.000 -1.768) 6.095 5.415 ( 4.057 -0.000 -5.486) 6.824 5.552 ( 3.855 -0.000 -4.142) 5.658 5.699 ( -0.542 -0.000 -5.313) 5.341 5.773 ( 7.638 0.000 -0.898) 7.691 5.998 ( 2.381 -0.000 -3.935) 4.599 6.182 ( 1.188 0.000 0.298) 1.225 6.269 ( -4.992 -0.000 0.124) 4.994 6.340 ( 0.451 0.000 1.651) 1.711 6.429 ( 3.969 0.000 1.483) 4.237 6.604 ( 1.508 0.000 3.226) 3.561 6.763 ( -1.947 -0.000 -1.471) 2.441 7.308 ( -6.837 -0.000 2.348) 7.229 7.363 ( -4.496 -0.000 1.945) 4.898 7.407 ( -1.466 0.000 2.092) 2.554 7.643 ( -3.022 -0.000 1.681) 3.458 7.765 ( -2.992 -0.000 -0.010) 2.992 7.932 ( -1.845 0.000 3.081) 3.591 7.967 ( -5.364 -0.000 0.526) 5.389 8.213 ( 2.638 0.000 1.333) 2.956 8.531 ( 5.703 0.000 2.418) 6.195 8.533 ( 3.819 0.000 0.055) 3.820 8.761 ( -2.958 -0.000 -1.240) 3.207 8.946 ( -1.163 -0.000 -1.573) 1.956 ======================= Grid point 118 (39/59) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( -2.244 -2.244 -7.925) 8.537 2.177 ( 0.802 0.802 -2.795) 3.016 2.391 ( 1.638 1.638 4.959) 5.474 2.432 ( 1.327 1.327 4.152) 4.557 2.542 ( -3.682 -3.682 -9.776) 11.076 2.707 ( 0.129 0.129 0.784) 0.805 2.823 ( 0.596 0.596 5.905) 5.965 3.120 ( 1.583 1.583 6.428) 6.806 3.309 ( -2.790 -2.790 7.300) 8.298 3.475 ( -1.292 -1.292 4.355) 4.723 3.590 ( 2.378 2.378 -1.774) 3.802 3.923 ( 1.416 1.416 4.236) 4.686 4.281 ( -5.601 -5.601 -0.350) 7.929 4.332 ( -0.385 -0.385 -0.056) 0.548 4.568 ( -3.054 -3.054 -3.930) 5.839 4.652 ( 0.211 0.211 0.185) 0.351 5.041 ( 2.891 2.891 -4.460) 6.051 5.172 ( -0.529 -0.529 -1.656) 1.817 5.443 ( 3.827 3.827 -5.357) 7.615 5.469 ( 2.059 2.059 -4.806) 5.619 5.617 ( 6.359 6.359 -6.551) 11.126 5.756 ( 2.587 2.587 -6.438) 7.405 5.851 ( 5.215 5.215 -1.437) 7.514 5.915 ( 5.294 5.294 2.348) 7.846 6.127 ( 1.348 1.348 -6.324) 6.605 6.164 ( 0.830 0.830 -2.572) 2.827 6.429 ( -3.303 -3.303 1.397) 4.875 6.561 ( -1.734 -1.734 5.377) 5.910 6.658 ( -0.227 -0.227 0.438) 0.543 6.677 ( -1.252 -1.252 -1.806) 2.529 7.241 ( -6.289 -6.289 3.843) 9.689 7.359 ( -3.150 -3.150 4.079) 6.040 7.408 ( -5.795 -5.795 -3.370) 8.861 7.600 ( -2.319 -2.319 2.170) 3.932 7.743 ( -5.313 -5.313 4.477) 8.746 7.817 ( -5.145 -5.145 6.562) 9.798 8.051 ( 0.710 0.710 0.453) 1.102 8.128 ( 2.969 2.969 2.509) 4.892 8.493 ( 4.910 4.910 0.380) 6.954 8.515 ( 4.181 4.181 2.012) 6.245 8.865 ( -1.901 -1.901 -3.699) 4.573 8.905 ( -1.935 -1.935 -1.728) 3.237 ======================= Grid point 119 (40/59) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( -4.050 -1.850 -13.606) 14.316 2.023 ( -5.350 -6.049 -13.290) 15.551 2.348 ( 3.661 -0.472 -1.932) 4.166 2.419 ( -0.064 -2.862 2.162) 3.587 2.614 ( 2.050 2.519 6.488) 7.256 2.796 ( 1.006 3.345 5.768) 6.743 2.928 ( -1.812 0.765 5.409) 5.756 3.208 ( 5.801 1.049 2.794) 6.524 3.414 ( -2.827 -0.765 0.219) 2.937 3.447 ( -4.922 0.668 -0.849) 5.039 3.588 ( 0.450 -1.676 1.809) 2.507 3.964 ( 3.004 -1.781 2.270) 4.165 4.185 ( -7.332 -2.904 -1.452) 8.019 4.290 ( -0.679 -1.618 -2.106) 2.741 4.543 ( -0.913 0.051 2.190) 2.373 4.681 ( 0.081 1.586 1.684) 2.315 4.985 ( 1.535 0.285 -4.619) 4.875 5.081 ( -2.735 -1.780 -6.510) 7.282 5.424 ( 5.152 0.295 -1.788) 5.461 5.459 ( 3.283 2.601 -2.361) 4.809 5.603 ( 5.849 3.136 -5.532) 8.640 5.686 ( -0.176 1.019 -5.734) 5.826 5.903 ( 11.424 2.801 -0.065) 11.763 6.028 ( 3.878 2.890 -3.597) 6.027 6.089 ( -1.868 6.342 -1.076) 6.698 6.195 ( 2.397 6.026 0.655) 6.518 6.355 ( -3.165 -4.469 -2.178) 5.893 6.555 ( 1.829 -6.215 2.386) 6.904 6.647 ( 1.848 -0.505 2.853) 3.437 6.719 ( -1.325 1.924 1.059) 2.565 7.211 ( -9.913 -5.389 1.282) 11.355 7.318 ( -4.820 -3.185 3.851) 6.943 7.373 ( -4.019 -1.886 2.778) 5.237 7.600 ( -3.842 -1.294 1.450) 4.306 7.726 ( -4.249 -2.337 0.879) 4.929 7.823 ( -7.576 -3.953 2.999) 9.056 8.039 ( 4.249 -0.997 -0.520) 4.396 8.210 ( 1.167 3.036 1.110) 3.437 8.555 ( 3.896 2.740 -0.170) 4.766 8.599 ( 3.963 3.877 1.973) 5.885 8.778 ( 1.221 -4.464 -0.542) 4.660 8.903 ( -2.986 1.480 0.522) 3.373 ======================= Grid point 120 (41/59) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -8.808 -0.000 -17.884) 19.936 1.706 ( -10.298 -0.000 -18.816) 21.449 2.385 ( 4.010 0.000 5.707) 6.975 2.429 ( -4.724 -0.000 2.240) 5.228 2.722 ( 7.897 0.000 5.900) 9.857 2.909 ( 2.297 0.000 4.566) 5.111 2.969 ( -3.533 -0.000 -2.057) 4.089 3.144 ( -9.851 -0.000 -20.403) 22.657 3.218 ( 6.478 0.000 -2.954) 7.120 3.593 ( -1.536 0.000 7.877) 8.025 3.623 ( -0.522 0.000 4.971) 4.998 3.964 ( 4.048 0.000 -0.472) 4.075 4.160 ( -3.580 -0.000 1.581) 3.913 4.258 ( -4.545 -0.000 -2.342) 5.113 4.610 ( 5.367 0.000 6.377) 8.335 4.720 ( -0.413 0.000 1.789) 1.836 4.948 ( -3.150 -0.000 -0.201) 3.156 4.974 ( -4.122 -0.000 -4.922) 6.420 5.403 ( 6.049 0.000 -0.754) 6.096 5.474 ( 4.355 0.000 1.691) 4.672 5.555 ( 4.823 -0.000 -4.129) 6.349 5.636 ( -1.166 -0.000 -1.509) 1.907 5.919 ( 5.260 0.000 -1.344) 5.429 5.963 ( 8.363 0.000 -4.774) 9.629 6.166 ( 0.240 -0.000 -1.647) 1.665 6.199 ( -4.387 -0.000 -0.082) 4.387 6.375 ( 1.525 0.000 0.826) 1.734 6.506 ( 4.641 0.000 1.996) 5.053 6.669 ( 3.106 0.000 0.397) 3.132 6.769 ( -0.882 0.000 4.228) 4.319 7.143 ( -10.476 -0.000 -3.112) 10.928 7.368 ( -3.649 -0.000 0.646) 3.705 7.403 ( -3.455 0.000 4.727) 5.855 7.613 ( -3.667 -0.000 2.094) 4.223 7.701 ( -4.746 -0.000 -2.192) 5.228 7.809 ( -9.596 -0.000 1.127) 9.662 8.014 ( 4.137 0.000 -1.867) 4.539 8.245 ( 1.484 0.000 1.075) 1.832 8.577 ( 3.399 0.000 0.766) 3.484 8.656 ( 3.452 0.000 -0.757) 3.534 8.752 ( 1.733 0.000 3.417) 3.831 8.936 ( -1.253 0.000 1.991) 2.353 ======================= Grid point 127 (42/59) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( -3.908 -3.908 -20.642) 21.369 1.657 ( -7.857 -7.857 -20.397) 23.227 2.372 ( -5.220 -5.220 -1.559) 7.545 2.418 ( 1.771 1.771 4.956) 5.553 2.817 ( 4.172 4.172 9.626) 11.290 2.884 ( 2.231 2.231 0.557) 3.204 2.977 ( -1.133 -1.133 4.248) 4.540 3.048 ( -5.005 -5.005 -25.154) 26.131 3.281 ( 4.475 4.475 -4.836) 7.965 3.556 ( 0.449 0.449 9.051) 9.073 3.631 ( -2.850 -2.850 6.142) 7.346 4.015 ( 1.512 1.512 -1.902) 2.861 4.138 ( -1.020 -1.020 4.982) 5.186 4.201 ( -2.202 -2.202 -2.186) 3.805 4.666 ( 0.634 0.634 10.299) 10.338 4.705 ( 1.047 1.047 -0.819) 1.692 4.916 ( -1.007 -1.007 -3.674) 3.940 4.947 ( -3.022 -3.022 -5.060) 6.624 5.478 ( 2.066 2.066 0.639) 2.991 5.481 ( 2.898 2.898 0.344) 4.113 5.598 ( 3.551 3.551 -5.077) 7.141 5.626 ( -1.304 -1.304 -0.869) 2.039 5.928 ( 0.379 0.379 -8.210) 8.227 6.078 ( 1.654 1.654 0.763) 2.460 6.110 ( 5.341 5.341 -1.007) 7.620 6.270 ( 0.880 0.880 -1.667) 2.080 6.286 ( 6.203 6.203 2.016) 9.001 6.614 ( -0.738 -0.738 3.451) 3.606 6.673 ( 1.956 1.956 0.466) 2.805 6.766 ( -0.828 -0.828 3.867) 4.041 7.051 ( -7.858 -7.858 -2.826) 11.466 7.342 ( -2.781 -2.781 -0.175) 3.937 7.374 ( -2.116 -2.116 8.880) 9.370 7.574 ( -1.358 -1.358 0.680) 2.037 7.653 ( -3.089 -3.089 -2.736) 5.155 7.741 ( -6.725 -6.725 0.852) 9.548 8.050 ( 0.847 0.847 -2.495) 2.768 8.261 ( 2.648 2.648 0.896) 3.850 8.610 ( 2.913 2.913 0.415) 4.141 8.643 ( 1.183 1.183 0.995) 1.947 8.810 ( -0.212 -0.212 1.575) 1.603 8.908 ( -0.367 -0.367 3.246) 3.287 ======================= Grid point 128 (43/59) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -8.091 -0.000 -23.560) 24.911 1.251 ( -9.320 -0.000 -22.993) 24.810 2.150 ( -14.608 -0.000 -25.768) 29.621 2.538 ( 1.530 0.000 9.410) 9.534 2.658 ( -1.504 -0.000 -11.093) 11.194 2.919 ( 6.090 0.000 2.214) 6.480 2.984 ( -2.358 -0.000 0.527) 2.416 3.051 ( 2.754 0.000 7.961) 8.424 3.209 ( 2.990 -0.000 -8.083) 8.618 3.662 ( 0.501 0.000 2.708) 2.754 3.677 ( -1.102 0.000 4.129) 4.274 3.932 ( -0.459 -0.000 -7.280) 7.295 4.222 ( 2.656 0.000 5.576) 6.176 4.247 ( 0.095 0.000 6.150) 6.150 4.659 ( -0.361 -0.000 -5.481) 5.493 4.800 ( 2.134 0.000 5.094) 5.523 4.870 ( -3.549 -0.000 -0.726) 3.623 4.903 ( -5.174 0.000 3.944) 6.506 5.507 ( 5.832 0.000 2.554) 6.367 5.548 ( 2.842 0.000 0.685) 2.923 5.575 ( 2.288 0.000 0.438) 2.330 5.618 ( -2.074 0.000 2.538) 3.277 5.790 ( -4.181 -0.000 -8.433) 9.413 6.085 ( 4.582 0.000 -0.556) 4.615 6.132 ( -2.438 -0.000 0.218) 2.447 6.276 ( 13.491 0.000 0.229) 13.493 6.406 ( 1.073 0.000 0.650) 1.255 6.634 ( 7.402 0.000 2.862) 7.936 6.719 ( 3.062 0.000 0.400) 3.088 6.805 ( -3.684 0.000 4.549) 5.853 6.941 ( -10.079 -0.000 -3.082) 10.540 7.291 ( -2.005 -0.000 -3.541) 4.070 7.423 ( 2.579 -0.000 -2.839) 3.836 7.531 ( -5.188 -0.000 -7.557) 9.167 7.623 ( -1.675 0.000 2.648) 3.133 7.742 ( -11.279 0.000 10.833) 15.639 8.007 ( 1.311 -0.000 -3.936) 4.149 8.294 ( 2.003 0.000 1.021) 2.248 8.647 ( 3.184 0.000 1.636) 3.579 8.670 ( 0.907 0.000 0.461) 1.018 8.830 ( 0.934 0.000 2.443) 2.616 8.948 ( -1.704 0.000 2.023) 2.645 ======================= Grid point 136 (44/59) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -0.000 -0.000 -26.543) 26.543 0.797 ( -0.000 -0.000 -26.543) 26.543 1.451 ( -0.000 -0.000 -45.749) 45.749 2.618 ( 0.000 0.000 2.598) 2.598 2.702 ( 0.000 0.000 11.122) 11.122 2.970 ( -0.000 -0.000 -0.323) 0.323 2.970 ( -0.000 -0.000 -0.323) 0.323 3.090 ( -0.000 -0.000 -9.593) 9.593 3.167 ( 0.000 0.000 2.430) 2.430 3.706 ( 0.000 0.000 1.461) 1.461 3.706 ( 0.000 0.000 1.461) 1.461 3.844 ( -0.000 -0.000 -1.174) 1.174 4.333 ( 0.000 0.000 3.975) 3.975 4.333 ( 0.000 0.000 3.975) 3.975 4.524 ( -0.000 -0.000 -10.443) 10.443 4.847 ( 0.000 0.000 1.520) 1.520 4.847 ( 0.000 0.000 1.520) 1.520 4.952 ( 0.000 0.000 5.754) 5.754 5.559 ( -0.000 -0.000 -1.113) 1.113 5.601 ( 0.000 0.000 2.136) 2.136 5.605 ( -0.000 -0.000 -8.093) 8.093 5.683 ( 0.000 0.000 8.907) 8.907 5.683 ( 0.000 0.000 8.907) 8.907 6.115 ( -0.000 -0.000 -0.400) 0.400 6.115 ( -0.000 -0.000 -0.400) 0.400 6.421 ( 0.000 0.000 0.250) 0.250 6.421 ( 0.000 0.000 0.250) 0.250 6.772 ( 0.000 0.000 0.546) 0.546 6.772 ( 0.000 0.000 0.546) 0.546 6.774 ( -0.000 -0.000 -3.497) 3.497 6.823 ( 0.000 0.000 7.858) 7.858 7.223 ( -0.000 -0.000 -4.208) 4.208 7.354 ( -0.000 -0.000 -9.450) 9.450 7.354 ( -0.000 -0.000 -9.450) 9.450 7.655 ( 0.000 0.000 2.750) 2.750 7.833 ( 0.000 0.000 14.462) 14.462 7.953 ( -0.000 -0.000 -4.449) 4.449 8.319 ( 0.000 0.000 0.887) 0.887 8.700 ( 0.000 0.000 1.595) 1.595 8.700 ( 0.000 0.000 1.595) 1.595 8.860 ( 0.000 0.000 1.684) 1.684 8.930 ( -0.000 -0.000 -1.676) 1.676 ======================= Grid point 155 (45/59) ======================= q-point: ( 0.25 -0.75 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -2.301 -2.301 0.000) 3.255 2.205 ( 2.301 2.301 0.000) 3.255 2.534 ( -4.066 -4.066 0.000) 5.750 2.534 ( 4.066 4.066 0.000) 5.750 2.572 ( -4.188 -4.188 0.000) 5.922 2.572 ( 4.188 4.188 0.000) 5.922 2.828 ( -4.662 -4.662 0.000) 6.593 2.828 ( 4.662 4.662 0.000) 6.593 3.675 ( -1.151 -1.151 -0.000) 1.628 3.675 ( 1.151 1.151 -0.000) 1.628 3.741 ( -2.407 -2.407 0.000) 3.405 3.741 ( 2.407 2.407 0.000) 3.405 4.446 ( -2.679 -2.679 0.000) 3.789 4.446 ( 2.679 2.679 0.000) 3.789 4.833 ( -5.757 -5.757 -0.000) 8.141 4.833 ( 5.757 5.757 -0.000) 8.141 4.859 ( -0.013 -0.013 0.000) 0.018 4.859 ( 0.013 0.013 0.000) 0.018 5.119 ( -1.655 -1.655 0.000) 2.341 5.119 ( 1.655 1.655 0.000) 2.341 5.583 ( -5.029 -5.029 0.000) 7.112 5.583 ( 5.029 5.029 0.000) 7.112 5.612 ( -1.406 -1.406 0.000) 1.989 5.612 ( 1.406 1.406 0.000) 1.989 6.065 ( -1.456 -1.456 0.000) 2.059 6.065 ( 1.456 1.456 0.000) 2.059 6.627 ( -0.842 -0.842 0.000) 1.190 6.627 ( 0.842 0.842 -0.000) 1.190 6.658 ( -2.108 -2.108 0.000) 2.982 6.658 ( 2.108 2.108 0.000) 2.982 7.544 ( -0.415 -0.415 0.000) 0.586 7.544 ( 0.415 0.415 0.000) 0.586 7.590 ( -1.163 -1.163 0.000) 1.645 7.590 ( 1.163 1.163 0.000) 1.645 8.131 ( -4.239 -4.239 0.000) 5.995 8.131 ( 4.239 4.239 0.000) 5.995 8.165 ( -1.863 -1.863 0.000) 2.635 8.165 ( 1.863 1.863 0.000) 2.635 8.256 ( -5.261 -5.261 0.000) 7.440 8.256 ( 5.261 5.261 0.000) 7.440 8.836 ( -1.133 -1.133 0.000) 1.602 8.836 ( 1.133 1.133 0.000) 1.602 ======================= Grid point 162 (46/59) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 22.219 0.000 0.000) 22.219 1.563 ( 23.393 0.000 0.000) 23.393 2.545 ( -0.856 -0.000 -0.000) 0.856 2.638 ( -6.849 -0.000 -0.000) 6.849 2.732 ( 10.333 0.000 0.000) 10.333 2.840 ( -1.370 -0.000 -0.000) 1.370 2.882 ( -5.807 -0.000 -0.000) 5.807 2.935 ( -3.742 -0.000 -0.000) 3.742 3.091 ( 18.045 0.000 0.000) 18.045 3.391 ( -3.741 -0.000 -0.000) 3.741 3.553 ( -5.179 -0.000 -0.000) 5.179 3.806 ( -4.202 -0.000 -0.000) 4.202 4.150 ( -8.261 -0.000 -0.000) 8.261 4.352 ( 9.623 0.000 0.000) 9.623 4.711 ( 1.447 0.000 0.000) 1.447 4.756 ( 6.868 0.000 0.000) 6.868 4.957 ( -13.526 -0.000 -0.000) 13.526 5.264 ( 3.436 0.000 0.000) 3.436 5.374 ( 5.348 0.000 0.000) 5.348 5.683 ( 0.193 0.000 0.000) 0.193 5.744 ( 1.416 0.000 0.000) 1.416 5.746 ( 6.504 0.000 0.000) 6.504 5.922 ( 1.119 0.000 0.000) 1.119 6.042 ( -0.467 -0.000 -0.000) 0.467 6.113 ( 4.034 0.000 0.000) 4.034 6.244 ( 1.032 0.000 0.000) 1.032 6.320 ( -1.447 -0.000 -0.000) 1.447 6.360 ( -0.057 -0.000 -0.000) 0.057 6.531 ( -4.707 -0.000 -0.000) 4.707 6.826 ( -3.818 -0.000 -0.000) 3.818 7.267 ( 4.484 0.000 0.000) 4.484 7.337 ( 2.010 0.000 0.000) 2.010 7.454 ( 0.168 0.000 0.000) 0.168 7.565 ( -3.870 -0.000 -0.000) 3.870 7.798 ( -5.564 -0.000 -0.000) 5.564 7.822 ( 1.098 0.000 0.000) 1.098 7.894 ( -12.557 -0.000 -0.000) 12.557 7.997 ( 15.398 0.000 0.000) 15.398 8.452 ( -5.852 -0.000 -0.000) 5.852 8.538 ( 0.566 0.000 0.000) 0.566 8.881 ( -2.407 -0.000 -0.000) 2.407 9.137 ( -4.995 -0.000 -0.000) 4.995 ======================= Grid point 170 (47/59) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 18.455 -6.020 0.000) 19.412 1.921 ( 18.232 -8.036 0.000) 19.924 2.487 ( -5.249 5.281 -0.000) 7.446 2.499 ( -6.072 3.931 -0.000) 7.234 2.755 ( -1.784 1.617 -0.000) 2.408 2.770 ( -4.966 1.784 -0.000) 5.276 2.857 ( -0.230 -2.805 0.000) 2.814 2.896 ( -2.610 -1.927 -0.000) 3.244 3.265 ( -0.674 -1.006 0.000) 1.211 3.314 ( -4.212 1.918 -0.000) 4.628 3.633 ( 13.538 0.516 0.000) 13.547 3.781 ( -0.336 -0.959 0.000) 1.016 4.083 ( -2.301 -5.879 0.000) 6.314 4.464 ( 3.449 0.758 0.000) 3.532 4.672 ( -3.352 3.387 -0.000) 4.765 4.747 ( -10.719 0.691 -0.000) 10.741 4.922 ( 11.479 -2.790 0.000) 11.813 5.266 ( -0.436 3.510 -0.000) 3.537 5.456 ( 5.841 -0.354 0.000) 5.852 5.659 ( -1.924 1.740 -0.000) 2.595 5.788 ( 3.652 0.343 0.000) 3.668 5.809 ( 5.990 3.400 0.000) 6.888 5.912 ( 2.603 5.962 -0.000) 6.506 5.936 ( 0.527 9.573 -0.000) 9.588 6.187 ( 5.494 -0.307 0.000) 5.503 6.256 ( 1.323 2.250 -0.000) 2.610 6.360 ( -1.962 -6.972 0.000) 7.243 6.460 ( -1.191 -1.792 0.000) 2.152 6.477 ( 0.969 -8.321 0.000) 8.378 6.778 ( -3.966 -0.932 -0.000) 4.074 7.275 ( -1.888 0.499 -0.000) 1.953 7.333 ( -5.198 0.614 -0.000) 5.234 7.455 ( -1.411 -4.199 0.000) 4.430 7.530 ( -6.628 -5.766 -0.000) 8.786 7.699 ( -5.195 1.061 -0.000) 5.302 7.711 ( -11.362 -3.656 -0.000) 11.936 7.920 ( 7.548 -0.435 0.000) 7.560 8.153 ( 2.980 1.746 0.000) 3.454 8.403 ( 5.715 3.234 0.000) 6.567 8.533 ( 1.389 2.940 -0.000) 3.251 8.871 ( -2.133 -3.971 0.000) 4.508 9.048 ( -6.051 0.887 -0.000) 6.115 ======================= Grid point 171 (48/59) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 17.385 0.000 2.432) 17.554 1.921 ( 19.129 0.000 4.618) 19.679 2.483 ( -5.442 -0.000 -3.905) 6.698 2.541 ( -3.970 -0.000 -1.887) 4.396 2.710 ( -0.749 -0.000 -6.221) 6.266 2.763 ( -5.261 -0.000 -1.655) 5.515 2.829 ( -6.504 -0.000 2.306) 6.901 2.950 ( 1.658 0.000 6.590) 6.795 3.302 ( -4.536 0.000 5.385) 7.041 3.390 ( -0.730 0.000 7.005) 7.043 3.590 ( 12.532 0.000 -5.195) 13.566 3.805 ( 2.828 0.000 3.891) 4.810 4.062 ( -4.380 0.000 2.770) 5.183 4.457 ( 3.506 0.000 -1.616) 3.860 4.681 ( -1.439 -0.000 -4.518) 4.742 4.731 ( -10.859 -0.000 -0.309) 10.863 4.928 ( 7.745 0.000 3.043) 8.321 5.265 ( 0.176 -0.000 -3.447) 3.451 5.431 ( 5.338 0.000 -2.774) 6.015 5.624 ( -0.493 -0.000 -5.861) 5.882 5.733 ( 4.465 -0.000 -7.018) 8.318 5.822 ( 5.730 0.000 -1.814) 6.010 5.896 ( 2.693 -0.000 -5.335) 5.976 6.105 ( 2.868 0.000 2.606) 3.875 6.136 ( 3.039 -0.000 -2.790) 4.126 6.277 ( -1.628 0.000 2.217) 2.751 6.305 ( -0.165 -0.000 -1.388) 1.398 6.381 ( 4.964 0.000 -0.039) 4.964 6.483 ( -3.796 0.000 3.479) 5.150 6.782 ( -3.085 -0.000 1.158) 3.295 7.259 ( -3.294 -0.000 -2.868) 4.368 7.342 ( -2.298 -0.000 1.263) 2.622 7.408 ( -5.697 -0.000 -1.336) 5.851 7.528 ( -4.862 0.000 5.112) 7.054 7.720 ( -6.776 -0.000 2.758) 7.316 7.747 ( -10.153 0.000 6.406) 12.005 7.928 ( 6.480 0.000 1.315) 6.612 8.172 ( 4.845 0.000 0.995) 4.946 8.444 ( 5.477 0.000 1.783) 5.759 8.551 ( 1.670 0.000 -0.349) 1.706 8.825 ( -3.206 -0.000 -1.858) 3.706 9.034 ( -5.266 -0.000 -2.799) 5.963 ======================= Grid point 177 (49/59) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 10.827 -4.057 0.000) 11.563 2.241 ( -4.057 10.827 -0.000) 11.563 2.287 ( 6.406 -5.859 0.000) 8.681 2.287 ( -5.859 6.406 0.000) 8.681 2.720 ( -0.333 -0.398 0.000) 0.519 2.720 ( -0.398 -0.333 0.000) 0.519 2.892 ( -1.985 -2.014 0.000) 2.828 2.892 ( -2.014 -1.985 0.000) 2.828 3.251 ( -2.998 -3.038 0.000) 4.269 3.251 ( -3.038 -2.998 0.000) 4.269 3.753 ( 3.804 3.257 0.000) 5.008 3.753 ( 3.257 3.804 0.000) 5.008 4.304 ( 7.424 -11.725 0.000) 13.878 4.304 ( -11.725 7.424 -0.000) 13.878 4.647 ( 0.163 -2.688 0.000) 2.693 4.647 ( -2.688 0.163 0.000) 2.693 5.136 ( 7.995 -0.624 0.000) 8.020 5.136 ( -0.624 7.995 0.000) 8.020 5.567 ( 5.941 -2.253 0.000) 6.354 5.567 ( -2.253 5.941 -0.000) 6.354 5.822 ( 4.471 4.230 0.000) 6.155 5.822 ( 4.230 4.471 0.000) 6.155 5.867 ( 5.526 4.285 0.000) 6.993 5.867 ( 4.285 5.526 0.000) 6.993 6.249 ( 1.929 1.377 0.000) 2.370 6.249 ( 1.377 1.929 0.000) 2.370 6.407 ( -3.028 -3.495 0.000) 4.624 6.407 ( -3.495 -3.028 0.000) 4.624 6.686 ( 1.918 -7.427 0.000) 7.671 6.686 ( -7.427 1.918 -0.000) 7.671 7.255 ( -3.367 -3.615 0.000) 4.940 7.255 ( -3.615 -3.367 0.000) 4.940 7.503 ( -5.026 -5.483 0.000) 7.438 7.503 ( -5.483 -5.026 0.000) 7.438 7.653 ( -4.689 -4.722 0.000) 6.655 7.653 ( -4.722 -4.689 0.000) 6.655 8.060 ( 6.195 -1.278 0.000) 6.326 8.060 ( -1.278 6.195 0.000) 6.326 8.485 ( 7.444 2.244 0.000) 7.775 8.485 ( 2.244 7.444 -0.000) 7.775 8.941 ( 0.049 -6.301 0.000) 6.301 8.941 ( -6.301 0.049 -0.000) 6.301 ======================= Grid point 179 (50/59) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 10.975 -5.337 -2.383) 12.435 2.192 ( 12.543 -3.077 1.327) 12.983 2.376 ( -4.291 3.977 -1.541) 6.050 2.444 ( -4.086 6.026 2.586) 7.726 2.678 ( -3.383 -0.928 -9.687) 10.302 2.709 ( -1.914 0.463 -1.553) 2.508 2.761 ( -1.892 -0.546 1.195) 2.304 2.988 ( 0.857 -2.012 9.008) 9.270 3.199 ( -7.486 -1.743 3.744) 8.550 3.336 ( -4.931 -1.314 9.724) 10.981 3.717 ( 7.431 3.986 -5.784) 10.225 3.881 ( 3.593 2.200 3.482) 5.466 4.136 ( 6.192 -9.847 1.966) 11.797 4.405 ( -7.975 4.938 -2.914) 9.822 4.590 ( -5.469 -1.525 -1.269) 5.818 4.650 ( -1.692 -0.090 -0.437) 1.750 5.089 ( 9.316 -1.799 -1.217) 9.566 5.228 ( -1.934 3.399 -2.460) 4.620 5.516 ( 5.259 -0.834 -3.096) 6.159 5.594 ( -1.113 2.686 -4.502) 5.359 5.792 ( 6.009 3.034 -6.653) 9.464 5.899 ( 3.742 4.392 -5.058) 7.673 5.912 ( 7.929 2.594 -0.835) 8.384 6.010 ( 2.488 10.610 2.466) 11.174 6.203 ( 1.972 -0.777 -4.161) 4.670 6.245 ( -0.678 1.505 -3.792) 4.136 6.344 ( -1.459 -4.030 2.229) 4.831 6.443 ( -3.117 -2.964 5.464) 6.954 6.558 ( 6.652 -7.300 0.517) 9.889 6.723 ( -4.565 1.982 0.761) 5.035 7.175 ( -6.813 -1.214 -3.156) 7.606 7.271 ( -5.456 -0.832 2.870) 6.221 7.357 ( -8.132 -6.667 -2.389) 10.783 7.489 ( -5.887 -4.903 5.777) 9.595 7.633 ( -4.393 -1.716 4.246) 6.346 7.663 ( -4.705 -1.718 4.775) 6.920 8.038 ( 6.791 -0.578 0.107) 6.816 8.162 ( -0.305 4.016 1.733) 4.385 8.537 ( 7.901 3.603 1.167) 8.762 8.564 ( 2.941 3.045 0.092) 4.234 8.831 ( -0.960 -5.824 -1.795) 6.170 8.938 ( -6.620 0.997 -1.686) 6.904 ======================= Grid point 180 (51/59) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( 5.839 -0.000 -5.388) 7.945 2.155 ( 3.385 -0.000 -7.030) 7.802 2.348 ( 1.414 -0.000 -1.224) 1.870 2.438 ( 0.998 -0.000 -6.717) 6.791 2.596 ( -4.881 -0.000 -0.480) 4.905 2.730 ( 0.257 0.000 4.827) 4.833 2.837 ( -4.080 0.000 7.023) 8.122 3.106 ( 3.525 0.000 9.073) 9.733 3.293 ( -6.869 0.000 9.191) 11.474 3.449 ( -5.240 0.000 5.339) 7.481 3.659 ( 8.952 -0.000 -7.423) 11.629 3.911 ( 3.737 0.000 1.620) 4.073 4.135 ( 0.280 0.000 5.379) 5.386 4.333 ( -5.493 -0.000 -7.406) 9.221 4.568 ( -7.289 -0.000 -2.681) 7.767 4.661 ( 0.461 0.000 2.269) 2.315 5.045 ( 5.923 0.000 -3.181) 6.723 5.175 ( -1.916 -0.000 -6.787) 7.052 5.465 ( 5.396 0.000 -3.167) 6.257 5.538 ( 1.304 -0.000 -5.211) 5.371 5.715 ( 6.724 -0.000 -6.586) 9.412 5.807 ( 0.245 -0.000 -9.196) 9.200 5.925 ( 10.704 0.000 -0.421) 10.712 6.116 ( 4.095 -0.000 -3.902) 5.657 6.186 ( -2.633 -0.000 1.479) 3.020 6.214 ( 0.179 -0.000 -2.168) 2.176 6.330 ( 1.803 0.000 1.967) 2.668 6.444 ( 0.615 0.000 1.995) 2.088 6.566 ( 3.829 0.000 5.676) 6.847 6.749 ( -2.694 -0.000 -0.595) 2.759 7.140 ( -9.577 -0.000 0.970) 9.626 7.272 ( -7.498 -0.000 -0.681) 7.529 7.316 ( -5.813 -0.000 2.937) 6.513 7.535 ( -5.054 0.000 4.882) 7.026 7.695 ( -3.568 0.000 2.725) 4.490 7.716 ( -7.141 0.000 6.211) 9.465 8.036 ( 5.773 0.000 -0.014) 5.773 8.217 ( 1.404 0.000 1.554) 2.094 8.577 ( 3.208 0.000 -0.245) 3.217 8.612 ( 8.667 0.000 2.805) 9.109 8.744 ( -2.879 -0.000 -2.377) 3.733 8.922 ( -5.096 -0.000 -1.336) 5.268 ======================= Grid point 187 (52/59) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 0.715 0.715 -12.412) 12.453 2.158 ( -1.767 -1.767 -11.888) 12.148 2.381 ( -2.443 -2.443 -0.431) 3.482 2.460 ( 0.467 0.467 -4.444) 4.493 2.552 ( 3.794 3.794 3.384) 6.344 2.722 ( 1.102 1.102 5.826) 6.031 2.805 ( -1.815 -1.815 6.432) 6.926 3.153 ( 0.782 0.782 11.049) 11.105 3.219 ( -2.961 -2.961 10.619) 11.414 3.400 ( -2.633 -2.633 5.325) 6.498 3.728 ( 5.778 5.778 -8.789) 12.001 3.959 ( 1.522 1.522 2.625) 3.395 4.121 ( -5.363 -5.363 -3.922) 8.539 4.313 ( -1.527 -1.527 -1.329) 2.535 4.478 ( -2.545 -2.545 -0.913) 3.713 4.675 ( 1.210 1.210 2.390) 2.940 5.109 ( 1.670 1.670 -6.771) 7.171 5.145 ( -0.754 -0.754 -5.993) 6.087 5.526 ( 1.813 1.813 -3.390) 4.250 5.530 ( 1.647 1.647 -3.289) 4.031 5.779 ( 4.624 4.624 -6.902) 9.508 5.803 ( 0.420 0.420 -9.919) 9.936 6.051 ( 2.882 2.882 0.939) 4.182 6.068 ( 5.952 5.952 -0.727) 8.449 6.165 ( 2.621 2.621 -3.573) 5.149 6.224 ( 3.930 3.930 1.612) 5.787 6.346 ( -1.659 -1.659 -1.219) 2.644 6.482 ( -3.301 -3.301 5.336) 7.090 6.659 ( 0.306 0.306 0.580) 0.724 6.677 ( 0.987 0.987 2.236) 2.635 7.043 ( -6.955 -6.955 0.239) 9.839 7.216 ( -6.492 -6.492 -0.171) 9.182 7.261 ( -3.064 -3.064 4.279) 6.090 7.496 ( -3.783 -3.783 5.037) 7.348 7.651 ( -1.339 -1.339 3.243) 3.755 7.683 ( -3.348 -3.348 4.720) 6.686 8.087 ( 1.394 1.394 -0.789) 2.123 8.226 ( 3.115 3.115 2.285) 4.962 8.621 ( 3.660 3.660 -0.470) 5.197 8.624 ( 3.226 3.226 0.608) 4.603 8.805 ( -2.117 -2.117 -1.302) 3.265 8.832 ( -2.912 -2.912 0.634) 4.166 ======================= Grid point 188 (53/59) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -2.024 -0.000 -18.287) 18.399 1.886 ( -4.241 -0.000 -19.544) 19.998 2.345 ( -4.465 -0.000 -0.313) 4.476 2.406 ( 2.619 0.000 -1.552) 3.044 2.700 ( 5.495 0.000 9.586) 11.049 2.845 ( 1.100 0.000 7.013) 7.098 2.880 ( -3.054 0.000 6.006) 6.738 3.298 ( 4.123 0.000 2.247) 4.695 3.367 ( -1.206 -0.000 -5.604) 5.733 3.399 ( -2.955 0.000 12.077) 12.433 3.576 ( -0.717 -0.000 -10.201) 10.226 4.004 ( 3.977 0.000 3.282) 5.156 4.075 ( -4.431 -0.000 1.823) 4.791 4.242 ( -3.630 -0.000 -4.721) 5.955 4.522 ( -1.275 0.000 7.766) 7.870 4.718 ( 2.171 0.000 1.199) 2.480 5.004 ( 0.781 -0.000 -7.604) 7.644 5.027 ( -2.222 -0.000 -8.296) 8.589 5.496 ( 3.846 0.000 -1.706) 4.208 5.517 ( 1.527 -0.000 -1.302) 2.006 5.671 ( -1.535 -0.000 -6.946) 7.113 5.712 ( 4.813 -0.000 -6.603) 8.171 6.034 ( 4.947 -0.000 -3.137) 5.858 6.105 ( -1.368 -0.000 -0.780) 1.575 6.175 ( -2.231 -0.000 -5.728) 6.147 6.241 ( 12.488 0.000 1.622) 12.593 6.375 ( 0.428 0.000 1.285) 1.355 6.502 ( 0.956 0.000 5.322) 5.407 6.689 ( 2.713 0.000 3.527) 4.450 6.712 ( -0.366 -0.000 0.185) 0.410 7.001 ( -11.207 -0.000 0.883) 11.242 7.212 ( -5.000 0.000 7.099) 8.683 7.296 ( -3.464 0.000 3.138) 4.674 7.529 ( -2.887 0.000 3.258) 4.354 7.672 ( -2.436 -0.000 -0.406) 2.469 7.686 ( -4.536 -0.000 0.636) 4.581 8.081 ( 1.806 -0.000 -1.231) 2.185 8.275 ( 3.219 0.000 0.897) 3.341 8.624 ( 3.715 0.000 -0.386) 3.734 8.672 ( -1.163 -0.000 -1.431) 1.844 8.762 ( 3.574 0.000 2.445) 4.330 8.861 ( -3.922 0.000 2.951) 4.908 ======================= Grid point 196 (54/59) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -0.000 -0.000 -23.230) 23.230 1.533 ( -0.000 -0.000 -23.230) 23.230 2.275 ( -0.000 -0.000 -5.303) 5.303 2.446 ( 0.000 0.000 4.517) 4.517 2.912 ( 0.000 0.000 11.481) 11.481 2.930 ( 0.000 0.000 3.824) 3.824 2.930 ( 0.000 0.000 3.824) 3.824 2.961 ( -0.000 -0.000 -29.040) 29.040 3.378 ( -0.000 -0.000 -9.902) 9.902 3.561 ( 0.000 0.000 10.124) 10.124 3.561 ( 0.000 0.000 10.124) 10.124 4.076 ( -0.000 -0.000 -10.133) 10.133 4.130 ( 0.000 0.000 7.539) 7.539 4.130 ( 0.000 0.000 7.539) 7.539 4.674 ( 0.000 0.000 11.907) 11.907 4.725 ( -0.000 -0.000 -2.767) 2.767 4.898 ( -0.000 -0.000 -6.086) 6.086 4.898 ( -0.000 -0.000 -6.086) 6.086 5.530 ( 0.000 0.000 1.517) 1.517 5.530 ( 0.000 0.000 1.517) 1.517 5.581 ( -0.000 -0.000 -2.475) 2.475 5.653 ( -0.000 -0.000 -5.727) 5.727 5.944 ( -0.000 -0.000 -13.630) 13.630 6.101 ( 0.000 0.000 0.911) 0.911 6.101 ( 0.000 0.000 0.911) 0.911 6.398 ( 0.000 0.000 1.337) 1.337 6.398 ( 0.000 0.000 1.337) 1.337 6.599 ( 0.000 0.000 7.409) 7.409 6.742 ( 0.000 0.000 1.430) 1.430 6.742 ( 0.000 0.000 1.430) 1.430 6.882 ( -0.000 -0.000 -2.572) 2.572 7.294 ( 0.000 0.000 0.115) 0.115 7.350 ( 0.000 0.000 15.640) 15.640 7.560 ( 0.000 0.000 3.380) 3.380 7.604 ( -0.000 -0.000 -5.734) 5.734 7.604 ( -0.000 -0.000 -5.734) 5.734 8.065 ( -0.000 -0.000 -2.588) 2.588 8.310 ( 0.000 0.000 0.174) 0.174 8.657 ( 0.000 0.000 0.594) 0.594 8.657 ( 0.000 0.000 0.594) 0.594 8.804 ( 0.000 0.000 1.879) 1.879 8.898 ( 0.000 0.000 3.807) 3.807 ======================= Grid point 240 (55/59) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 94 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 14.648 0.000 0.000) 14.648 2.147 ( 15.206 0.000 0.000) 15.206 2.439 ( -5.682 -0.000 -0.000) 5.682 2.475 ( -4.195 -0.000 -0.000) 4.195 2.718 ( -1.691 -0.000 -0.000) 1.691 2.770 ( -0.965 -0.000 -0.000) 0.965 2.783 ( -1.847 -0.000 -0.000) 1.847 2.868 ( -0.766 -0.000 -0.000) 0.766 3.153 ( -8.521 -0.000 -0.000) 8.521 3.229 ( -9.030 -0.000 -0.000) 9.030 3.791 ( 4.639 0.000 0.000) 4.639 3.939 ( 18.042 0.000 0.000) 18.042 3.979 ( -2.517 -0.000 -0.000) 2.517 4.523 ( -14.222 -0.000 -0.000) 14.222 4.527 ( 2.571 0.000 0.000) 2.571 4.664 ( -4.738 -0.000 -0.000) 4.738 5.078 ( 11.447 0.000 0.000) 11.447 5.279 ( -1.293 -0.000 -0.000) 1.293 5.530 ( 4.849 0.000 0.000) 4.849 5.646 ( -1.937 -0.000 -0.000) 1.937 5.870 ( 6.526 0.000 0.000) 6.526 5.940 ( 7.953 0.000 0.000) 7.953 6.002 ( 4.103 0.000 0.000) 4.103 6.092 ( 2.733 0.000 0.000) 2.733 6.210 ( -2.776 -0.000 -0.000) 2.776 6.260 ( 4.487 0.000 0.000) 4.487 6.327 ( 0.561 0.000 0.000) 0.561 6.351 ( -6.489 -0.000 -0.000) 6.489 6.491 ( 7.331 0.000 0.000) 7.331 6.723 ( -3.046 -0.000 -0.000) 3.046 7.242 ( -5.703 -0.000 -0.000) 5.703 7.242 ( -7.397 -0.000 -0.000) 7.397 7.334 ( -8.364 -0.000 -0.000) 8.364 7.347 ( -9.249 -0.000 -0.000) 9.249 7.570 ( -3.134 -0.000 -0.000) 3.134 7.633 ( -4.718 -0.000 -0.000) 4.718 8.034 ( 7.944 0.000 0.000) 7.944 8.180 ( -0.558 -0.000 -0.000) 0.558 8.562 ( 9.751 0.000 0.000) 9.751 8.585 ( 2.799 0.000 0.000) 2.799 8.793 ( -2.945 -0.000 -0.000) 2.945 8.959 ( -7.118 -0.000 -0.000) 7.118 ======================= Grid point 247 (56/59) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 5.055 -1.763 0.000) 5.353 2.303 ( -1.763 5.055 0.000) 5.353 2.352 ( 7.421 -2.540 0.000) 7.843 2.352 ( -2.540 7.421 -0.000) 7.843 2.725 ( 1.259 0.871 0.000) 1.532 2.725 ( 0.871 1.259 0.000) 1.532 2.834 ( -1.183 -1.513 0.000) 1.920 2.834 ( -1.513 -1.183 0.000) 1.920 3.110 ( -5.859 -6.268 0.000) 8.580 3.110 ( -6.268 -5.859 0.000) 8.580 3.878 ( 5.478 3.487 0.000) 6.493 3.878 ( 3.487 5.478 0.000) 6.493 4.259 ( 4.527 -7.612 0.000) 8.857 4.259 ( -7.612 4.527 0.000) 8.857 4.591 ( -1.452 -2.441 0.000) 2.840 4.591 ( -2.441 -1.452 0.000) 2.840 5.220 ( 5.075 -0.864 0.000) 5.148 5.220 ( -0.864 5.075 -0.000) 5.148 5.600 ( 2.563 -1.710 0.000) 3.081 5.600 ( -1.710 2.563 -0.000) 3.081 5.968 ( 5.970 4.686 0.000) 7.590 5.968 ( 4.686 5.970 0.000) 7.590 6.042 ( 5.908 5.299 0.000) 7.936 6.042 ( 5.299 5.908 0.000) 7.936 6.250 ( -2.257 -3.683 0.000) 4.320 6.250 ( -3.683 -2.257 0.000) 4.320 6.325 ( -0.641 -0.856 0.000) 1.070 6.325 ( -0.856 -0.641 0.000) 1.070 6.644 ( 4.839 -4.585 0.000) 6.666 6.644 ( -4.585 4.839 -0.000) 6.666 7.158 ( -2.751 -2.821 0.000) 3.941 7.158 ( -2.821 -2.751 0.000) 3.941 7.287 ( -7.736 -7.745 0.000) 10.947 7.287 ( -7.745 -7.736 0.000) 10.947 7.575 ( -0.185 -2.417 0.000) 2.424 7.575 ( -2.417 -0.185 -0.000) 2.424 8.137 ( 3.178 1.606 0.000) 3.561 8.137 ( 1.606 3.178 0.000) 3.561 8.617 ( 4.415 3.793 0.000) 5.820 8.617 ( 3.793 4.415 0.000) 5.820 8.841 ( 0.413 -7.546 0.000) 7.558 8.841 ( -7.546 0.413 -0.000) 7.558 ======================= Grid point 249 (57/59) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 7.324 -0.000 -5.504) 9.161 2.296 ( 2.340 -0.000 -5.118) 5.627 2.366 ( -1.000 -0.000 -0.722) 1.233 2.443 ( -1.944 0.000 3.694) 4.174 2.655 ( 2.634 -0.000 -7.609) 8.052 2.712 ( -2.176 -0.000 -1.445) 2.612 2.735 ( 1.284 -0.000 -3.076) 3.333 2.975 ( 0.074 0.000 11.330) 11.331 3.053 ( -8.409 0.000 7.568) 11.314 3.239 ( -4.836 0.000 12.605) 13.501 3.874 ( 8.717 0.000 -2.353) 9.029 3.957 ( 1.793 0.000 -0.518) 1.866 4.120 ( 1.688 -0.000 -2.960) 3.408 4.320 ( -6.962 -0.000 -1.168) 7.059 4.506 ( -3.304 -0.000 -4.119) 5.281 4.634 ( -0.139 0.000 3.569) 3.572 5.186 ( 5.089 -0.000 -3.271) 6.049 5.232 ( -1.148 -0.000 -3.948) 4.111 5.568 ( 2.744 -0.000 -2.203) 3.519 5.597 ( -1.000 -0.000 -2.650) 2.832 5.920 ( 7.337 -0.000 -6.797) 10.002 5.966 ( 1.746 -0.000 -10.138) 10.287 6.066 ( 6.590 0.000 -0.345) 6.599 6.133 ( -2.580 -0.000 -0.257) 2.593 6.200 ( 2.968 0.000 0.144) 2.972 6.237 ( 0.921 0.000 2.900) 3.043 6.332 ( 0.451 0.000 0.621) 0.768 6.365 ( -2.566 0.000 4.807) 5.449 6.608 ( 7.119 0.000 0.870) 7.172 6.696 ( -2.564 -0.000 1.415) 2.928 7.060 ( -7.779 -0.000 -8.336) 11.402 7.154 ( -7.815 -0.000 0.139) 7.817 7.180 ( -4.847 0.000 3.278) 5.851 7.358 ( -4.954 0.000 8.788) 10.088 7.586 ( -0.673 0.000 3.872) 3.930 7.602 ( -2.576 0.000 3.058) 3.998 8.115 ( 3.219 0.000 -1.639) 3.612 8.210 ( 2.057 0.000 3.246) 3.843 8.639 ( 4.927 0.000 -0.214) 4.932 8.689 ( 5.415 0.000 1.371) 5.586 8.742 ( -1.723 -0.000 -1.875) 2.547 8.840 ( -7.622 -0.000 -0.725) 7.657 ======================= Grid point 257 (58/59) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -0.000 -0.000 -15.959) 15.959 2.124 ( -0.000 -0.000 -15.959) 15.959 2.316 ( -0.000 -0.000 -0.930) 0.930 2.472 ( -0.000 -0.000 -2.277) 2.277 2.649 ( 0.000 0.000 1.576) 1.576 2.747 ( 0.000 0.000 6.830) 6.830 2.747 ( 0.000 0.000 6.830) 6.830 3.167 ( 0.000 0.000 13.928) 13.928 3.167 ( 0.000 0.000 13.928) 13.928 3.354 ( 0.000 0.000 5.405) 5.405 3.865 ( -0.000 -0.000 -18.892) 18.892 3.995 ( 0.000 0.000 2.222) 2.222 3.995 ( 0.000 0.000 2.222) 2.222 4.273 ( -0.000 -0.000 -2.543) 2.543 4.439 ( 0.000 0.000 0.536) 0.536 4.699 ( 0.000 0.000 3.748) 3.748 5.134 ( -0.000 -0.000 -7.723) 7.723 5.134 ( -0.000 -0.000 -7.723) 7.723 5.554 ( -0.000 -0.000 -2.381) 2.381 5.554 ( -0.000 -0.000 -2.381) 2.381 5.802 ( -0.000 -0.000 -11.710) 11.710 5.867 ( -0.000 -0.000 -8.363) 8.363 6.087 ( -0.000 -0.000 -0.395) 0.395 6.087 ( -0.000 -0.000 -0.395) 0.395 6.262 ( -0.000 -0.000 -3.658) 3.658 6.353 ( 0.000 0.000 1.509) 1.509 6.353 ( 0.000 0.000 1.509) 1.509 6.377 ( 0.000 0.000 8.016) 8.016 6.695 ( 0.000 0.000 1.615) 1.615 6.695 ( 0.000 0.000 1.615) 1.615 6.882 ( -0.000 -0.000 -2.431) 2.431 7.107 ( 0.000 0.000 1.692) 1.692 7.209 ( 0.000 0.000 4.698) 4.698 7.435 ( 0.000 0.000 6.300) 6.300 7.633 ( 0.000 0.000 3.020) 3.020 7.633 ( 0.000 0.000 3.020) 3.020 8.112 ( -0.000 -0.000 -1.255) 1.255 8.278 ( 0.000 0.000 2.534) 2.534 8.693 ( -0.000 -0.000 -2.598) 2.598 8.693 ( -0.000 -0.000 -2.598) 2.598 8.755 ( 0.000 0.000 1.484) 1.484 8.763 ( 0.000 0.000 3.880) 3.880 ======================= Grid point 318 (59/59) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.378 ( -0.000 -0.000 -3.565) 3.565 2.378 ( 0.000 0.000 3.565) 3.565 2.755 ( -0.000 -0.000 -0.000) 0.000 2.755 ( -0.000 -0.000 -0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.971 ( -0.000 -0.000 -16.288) 16.288 2.971 ( 0.000 0.000 16.288) 16.288 3.966 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 4.218 ( -0.000 -0.000 -6.518) 6.518 4.218 ( 0.000 0.000 6.518) 6.518 4.561 ( -0.000 -0.000 -5.215) 5.215 4.561 ( 0.000 0.000 5.215) 5.215 5.253 ( 0.000 0.000 0.000) 0.000 5.253 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 5.604 ( 0.000 0.000 0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 6.124 ( -0.000 -0.000 -7.159) 7.159 6.124 ( 0.000 0.000 7.159) 7.159 6.139 ( -0.000 -0.000 -7.368) 7.368 6.139 ( 0.000 0.000 7.368) 7.368 6.325 ( 0.000 0.000 0.000) 0.000 6.325 ( 0.000 0.000 0.000) 0.000 6.665 ( 0.000 0.000 0.000) 0.000 6.665 ( 0.000 0.000 0.000) 0.000 7.101 ( -0.000 -0.000 -1.578) 1.578 7.101 ( 0.000 0.000 1.578) 1.578 7.158 ( -0.000 -0.000 -11.935) 11.935 7.158 ( 0.000 0.000 11.935) 11.935 7.556 ( 0.000 0.000 0.000) 0.000 7.556 ( 0.000 0.000 0.000) 0.000 8.176 ( -0.000 -0.000 -3.394) 3.394 8.176 ( 0.000 0.000 3.394) 3.394 8.720 ( -0.000 -0.000 -0.542) 0.542 8.720 ( 0.000 0.000 0.542) 0.542 8.744 ( 0.000 0.000 0.000) 0.000 8.744 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21504 10.0 1972.673 1972.673 1863.855 0.000 0.000 0.000 3/21504 20.0 314.560 314.560 268.641 0.000 0.000 0.000 3/21504 30.0 101.726 101.726 85.332 0.000 0.000 0.000 3/21504 40.0 47.689 47.689 40.398 0.000 0.000 0.000 3/21504 50.0 27.655 27.655 23.703 0.000 0.000 0.000 3/21504 60.0 18.376 18.376 15.895 0.000 0.000 0.000 3/21504 70.0 13.391 13.391 11.658 0.000 0.000 0.000 3/21504 80.0 10.411 10.411 9.101 0.000 0.000 0.000 3/21504 90.0 8.478 8.478 7.430 0.000 0.000 0.000 3/21504 100.0 7.143 7.143 6.269 0.000 0.000 0.000 3/21504 110.0 6.173 6.173 5.422 0.000 0.000 0.000 3/21504 120.0 5.440 5.440 4.779 0.000 0.000 0.000 3/21504 130.0 4.867 4.867 4.276 0.000 0.000 0.000 3/21504 140.0 4.408 4.408 3.872 0.000 0.000 0.000 3/21504 150.0 4.032 4.032 3.541 0.000 0.000 0.000 3/21504 160.0 3.718 3.718 3.264 0.000 0.000 0.000 3/21504 170.0 3.451 3.451 3.029 0.000 0.000 0.000 3/21504 180.0 3.222 3.222 2.826 0.000 0.000 0.000 3/21504 190.0 3.022 3.022 2.651 0.000 0.000 0.000 3/21504 200.0 2.847 2.847 2.496 0.000 0.000 0.000 3/21504 210.0 2.692 2.692 2.360 0.000 0.000 0.000 3/21504 220.0 2.554 2.554 2.238 0.000 0.000 0.000 3/21504 230.0 2.430 2.430 2.129 0.000 0.000 0.000 3/21504 240.0 2.318 2.318 2.030 0.000 0.000 0.000 3/21504 250.0 2.216 2.216 1.940 0.000 0.000 0.000 3/21504 260.0 2.123 2.123 1.858 0.000 0.000 0.000 3/21504 270.0 2.037 2.037 1.783 0.000 0.000 0.000 3/21504 280.0 1.959 1.959 1.714 0.000 0.000 0.000 3/21504 290.0 1.886 1.886 1.650 0.000 0.000 0.000 3/21504 300.0 1.819 1.819 1.591 0.000 0.000 0.000 3/21504 310.0 1.757 1.757 1.537 0.000 0.000 0.000 3/21504 320.0 1.699 1.699 1.486 0.000 0.000 0.000 3/21504 330.0 1.644 1.644 1.438 0.000 0.000 0.000 3/21504 340.0 1.593 1.593 1.393 0.000 0.000 0.000 3/21504 350.0 1.546 1.546 1.351 0.000 0.000 0.000 3/21504 360.0 1.501 1.501 1.312 0.000 0.000 0.000 3/21504 370.0 1.458 1.458 1.275 0.000 0.000 0.000 3/21504 380.0 1.418 1.418 1.240 0.000 0.000 0.000 3/21504 390.0 1.381 1.381 1.207 0.000 0.000 0.000 3/21504 400.0 1.345 1.345 1.175 0.000 0.000 0.000 3/21504 410.0 1.311 1.311 1.145 0.000 0.000 0.000 3/21504 420.0 1.279 1.279 1.117 0.000 0.000 0.000 3/21504 430.0 1.248 1.248 1.090 0.000 0.000 0.000 3/21504 440.0 1.219 1.219 1.065 0.000 0.000 0.000 3/21504 450.0 1.191 1.191 1.040 0.000 0.000 0.000 3/21504 460.0 1.164 1.164 1.017 0.000 0.000 0.000 3/21504 470.0 1.139 1.139 0.995 0.000 0.000 0.000 3/21504 480.0 1.114 1.114 0.973 0.000 0.000 0.000 3/21504 490.0 1.091 1.091 0.953 0.000 0.000 0.000 3/21504 500.0 1.069 1.069 0.933 0.000 0.000 0.000 3/21504 510.0 1.047 1.047 0.915 0.000 0.000 0.000 3/21504 520.0 1.027 1.027 0.897 0.000 0.000 0.000 3/21504 530.0 1.007 1.007 0.879 0.000 0.000 0.000 3/21504 540.0 0.988 0.988 0.863 0.000 0.000 0.000 3/21504 550.0 0.970 0.970 0.847 0.000 0.000 0.000 3/21504 560.0 0.952 0.952 0.831 0.000 0.000 0.000 3/21504 570.0 0.935 0.935 0.817 0.000 0.000 0.000 3/21504 580.0 0.919 0.919 0.802 0.000 0.000 0.000 3/21504 590.0 0.903 0.903 0.788 0.000 0.000 0.000 3/21504 600.0 0.888 0.888 0.775 0.000 0.000 0.000 3/21504 610.0 0.873 0.873 0.762 0.000 0.000 0.000 3/21504 620.0 0.859 0.859 0.750 0.000 0.000 0.000 3/21504 630.0 0.845 0.845 0.737 0.000 0.000 0.000 3/21504 640.0 0.831 0.831 0.726 0.000 0.000 0.000 3/21504 650.0 0.818 0.818 0.714 0.000 0.000 0.000 3/21504 660.0 0.806 0.806 0.703 0.000 0.000 0.000 3/21504 670.0 0.794 0.794 0.693 0.000 0.000 0.000 3/21504 680.0 0.782 0.782 0.683 0.000 0.000 0.000 3/21504 690.0 0.770 0.770 0.672 0.000 0.000 0.000 3/21504 700.0 0.759 0.759 0.663 0.000 0.000 0.000 3/21504 710.0 0.748 0.748 0.653 0.000 0.000 0.000 3/21504 720.0 0.738 0.738 0.644 0.000 0.000 0.000 3/21504 730.0 0.728 0.728 0.635 0.000 0.000 0.000 3/21504 740.0 0.718 0.718 0.627 0.000 0.000 0.000 3/21504 750.0 0.708 0.708 0.618 0.000 0.000 0.000 3/21504 760.0 0.699 0.699 0.610 0.000 0.000 0.000 3/21504 770.0 0.690 0.690 0.602 0.000 0.000 0.000 3/21504 780.0 0.681 0.681 0.594 0.000 0.000 0.000 3/21504 790.0 0.672 0.672 0.586 0.000 0.000 0.000 3/21504 800.0 0.664 0.664 0.579 0.000 0.000 0.000 3/21504 810.0 0.655 0.655 0.572 0.000 0.000 0.000 3/21504 820.0 0.647 0.647 0.565 0.000 0.000 0.000 3/21504 830.0 0.639 0.639 0.558 0.000 0.000 0.000 3/21504 840.0 0.632 0.632 0.551 0.000 0.000 0.000 3/21504 850.0 0.624 0.624 0.545 0.000 0.000 0.000 3/21504 860.0 0.617 0.617 0.538 0.000 0.000 0.000 3/21504 870.0 0.610 0.610 0.532 0.000 0.000 0.000 3/21504 880.0 0.603 0.603 0.526 0.000 0.000 0.000 3/21504 890.0 0.596 0.596 0.520 0.000 0.000 0.000 3/21504 900.0 0.589 0.589 0.514 0.000 0.000 0.000 3/21504 910.0 0.583 0.583 0.509 0.000 0.000 0.000 3/21504 920.0 0.576 0.576 0.503 0.000 0.000 0.000 3/21504 930.0 0.570 0.570 0.498 0.000 0.000 0.000 3/21504 940.0 0.564 0.564 0.492 0.000 0.000 0.000 3/21504 950.0 0.558 0.558 0.487 0.000 0.000 0.000 3/21504 960.0 0.552 0.552 0.482 0.000 0.000 0.000 3/21504 970.0 0.547 0.547 0.477 0.000 0.000 0.000 3/21504 980.0 0.541 0.541 0.472 0.000 0.000 0.000 3/21504 990.0 0.535 0.535 0.467 0.000 0.000 0.000 3/21504 1000.0 0.530 0.530 0.463 0.000 0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:25:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|