----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:08:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.895668190000002 0.000000000000000 0.000000000000000 b 0.000000000000000 4.367796650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.020353080000000 Atomic positions (fractional): *1 Cd 0.66820706217549 0.25000000000000 0.05570136523246 112.411 2 Cd 0.33179293782450 0.75000000000000 0.94429863476754 112.411 3 Cd 0.16820706217549 0.25000000000000 0.44429863476754 112.411 4 Cd 0.83179293782451 0.75000000000000 0.55570136523246 112.411 *5 I 0.97725185845317 0.75000000000000 0.39117546912078 126.904 6 I 0.02274814154683 0.25000000000000 0.60882453087922 126.904 7 I 0.47725185845317 0.75000000000000 0.10882453087922 126.904 8 I 0.52274814154683 0.25000000000000 0.89117546912078 126.904 *9 I 0.84004233235010 0.75000000000000 0.98861725873283 126.904 10 I 0.15995766764990 0.25000000000000 0.01138274126717 126.904 11 I 0.34004233235010 0.75000000000000 0.51138274126717 126.904 12 I 0.65995766764990 0.25000000000000 0.48861725873283 126.904 *13 I 0.70328453097649 0.75000000000000 0.71590994218343 126.904 14 I 0.29671546902351 0.25000000000000 0.28409005781657 126.904 15 I 0.20328453097649 0.75000000000000 0.78409005781657 126.904 16 I 0.79671546902351 0.25000000000000 0.21590994218343 126.904 *17 Tl 0.93572619823706 0.25000000000000 0.82391226393649 204.383 18 Tl 0.06427380176294 0.75000000000000 0.17608773606351 204.383 19 Tl 0.43572619823706 0.25000000000000 0.67608773606351 204.383 20 Tl 0.56427380176294 0.75000000000000 0.32391226393649 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.895668190000002 0.000000000000000 0.000000000000000 b 0.000000000000000 4.367796650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.020353080000000 Atomic positions (fractional): *1 Cd 0.66820706217549 0.25000000000000 0.05570136523246 112.411 > 1 2 Cd 0.33179293782450 0.75000000000000 0.94429863476754 112.411 > 2 3 Cd 0.16820706217549 0.25000000000000 0.44429863476754 112.411 > 3 4 Cd 0.83179293782451 0.75000000000000 0.55570136523246 112.411 > 4 *5 I 0.97725185845317 0.75000000000000 0.39117546912078 126.904 > 5 6 I 0.02274814154683 0.25000000000000 0.60882453087922 126.904 > 6 7 I 0.47725185845317 0.75000000000000 0.10882453087922 126.904 > 7 8 I 0.52274814154683 0.25000000000000 0.89117546912078 126.904 > 8 *9 I 0.84004233235010 0.75000000000000 0.98861725873283 126.904 > 9 10 I 0.15995766764990 0.25000000000000 0.01138274126717 126.904 > 10 11 I 0.34004233235010 0.75000000000000 0.51138274126717 126.904 > 11 12 I 0.65995766764990 0.25000000000000 0.48861725873283 126.904 > 12 *13 I 0.70328453097649 0.75000000000000 0.71590994218343 126.904 > 13 14 I 0.29671546902351 0.25000000000000 0.28409005781657 126.904 > 14 15 I 0.20328453097649 0.75000000000000 0.78409005781657 126.904 > 15 16 I 0.79671546902351 0.25000000000000 0.21590994218343 126.904 > 16 *17 Tl 0.93572619823706 0.25000000000000 0.82391226393649 204.383 > 17 18 Tl 0.06427380176294 0.75000000000000 0.17608773606351 204.383 > 18 19 Tl 0.43572619823706 0.25000000000000 0.67608773606351 204.383 > 19 20 Tl 0.56427380176294 0.75000000000000 0.32391226393649 204.383 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.791336380000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.103389950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.020353080000000 Atomic positions (fractional): *1 Cd 0.33410353108775 0.08333333333333 0.05570136523246 112.411 > 1 2 Cd 0.83410353108775 0.08333333333333 0.05570136523246 112.411 > 1 3 Cd 0.33410353108775 0.41666666666667 0.05570136523246 112.411 > 1 4 Cd 0.83410353108775 0.41666666666667 0.05570136523246 112.411 > 1 5 Cd 0.33410353108775 0.75000000000000 0.05570136523246 112.411 > 1 6 Cd 0.83410353108775 0.75000000000000 0.05570136523246 112.411 > 1 7 Cd 0.16589646891225 0.25000000000000 0.94429863476754 112.411 > 2 8 Cd 0.66589646891225 0.25000000000000 0.94429863476754 112.411 > 2 9 Cd 0.16589646891225 0.58333333333333 0.94429863476754 112.411 > 2 10 Cd 0.66589646891225 0.58333333333333 0.94429863476754 112.411 > 2 11 Cd 0.16589646891225 0.91666666666667 0.94429863476754 112.411 > 2 12 Cd 0.66589646891225 0.91666666666667 0.94429863476754 112.411 > 2 13 Cd 0.08410353108775 0.08333333333333 0.44429863476754 112.411 > 3 14 Cd 0.58410353108775 0.08333333333333 0.44429863476754 112.411 > 3 15 Cd 0.08410353108775 0.41666666666667 0.44429863476754 112.411 > 3 16 Cd 0.58410353108775 0.41666666666667 0.44429863476754 112.411 > 3 17 Cd 0.08410353108775 0.75000000000000 0.44429863476754 112.411 > 3 18 Cd 0.58410353108775 0.75000000000000 0.44429863476754 112.411 > 3 19 Cd 0.41589646891225 0.25000000000000 0.55570136523246 112.411 > 4 20 Cd 0.91589646891225 0.25000000000000 0.55570136523246 112.411 > 4 21 Cd 0.41589646891225 0.58333333333333 0.55570136523246 112.411 > 4 22 Cd 0.91589646891225 0.58333333333333 0.55570136523246 112.411 > 4 23 Cd 0.41589646891225 0.91666666666667 0.55570136523246 112.411 > 4 24 Cd 0.91589646891225 0.91666666666667 0.55570136523246 112.411 > 4 *25 I 0.48862592922658 0.25000000000000 0.39117546912078 126.904 > 5 26 I 0.98862592922658 0.25000000000000 0.39117546912078 126.904 > 5 27 I 0.48862592922658 0.58333333333333 0.39117546912078 126.904 > 5 28 I 0.98862592922658 0.58333333333333 0.39117546912078 126.904 > 5 29 I 0.48862592922658 0.91666666666667 0.39117546912078 126.904 > 5 30 I 0.98862592922658 0.91666666666667 0.39117546912078 126.904 > 5 31 I 0.01137407077342 0.08333333333333 0.60882453087922 126.904 > 6 32 I 0.51137407077342 0.08333333333333 0.60882453087922 126.904 > 6 33 I 0.01137407077342 0.41666666666667 0.60882453087922 126.904 > 6 34 I 0.51137407077342 0.41666666666667 0.60882453087922 126.904 > 6 35 I 0.01137407077342 0.75000000000000 0.60882453087922 126.904 > 6 36 I 0.51137407077342 0.75000000000000 0.60882453087922 126.904 > 6 37 I 0.23862592922658 0.25000000000000 0.10882453087922 126.904 > 7 38 I 0.73862592922658 0.25000000000000 0.10882453087922 126.904 > 7 39 I 0.23862592922658 0.58333333333333 0.10882453087922 126.904 > 7 40 I 0.73862592922658 0.58333333333333 0.10882453087922 126.904 > 7 41 I 0.23862592922658 0.91666666666667 0.10882453087922 126.904 > 7 42 I 0.73862592922658 0.91666666666667 0.10882453087922 126.904 > 7 43 I 0.26137407077342 0.08333333333333 0.89117546912078 126.904 > 8 44 I 0.76137407077342 0.08333333333333 0.89117546912078 126.904 > 8 45 I 0.26137407077342 0.41666666666667 0.89117546912078 126.904 > 8 46 I 0.76137407077342 0.41666666666667 0.89117546912078 126.904 > 8 47 I 0.26137407077342 0.75000000000000 0.89117546912078 126.904 > 8 48 I 0.76137407077342 0.75000000000000 0.89117546912078 126.904 > 8 *49 I 0.42002116617505 0.25000000000000 0.98861725873283 126.904 > 9 50 I 0.92002116617505 0.25000000000000 0.98861725873283 126.904 > 9 51 I 0.42002116617505 0.58333333333333 0.98861725873283 126.904 > 9 52 I 0.92002116617505 0.58333333333333 0.98861725873283 126.904 > 9 53 I 0.42002116617505 0.91666666666667 0.98861725873283 126.904 > 9 54 I 0.92002116617505 0.91666666666667 0.98861725873283 126.904 > 9 55 I 0.07997883382495 0.08333333333333 0.01138274126717 126.904 > 10 56 I 0.57997883382495 0.08333333333333 0.01138274126717 126.904 > 10 57 I 0.07997883382495 0.41666666666667 0.01138274126717 126.904 > 10 58 I 0.57997883382495 0.41666666666667 0.01138274126717 126.904 > 10 59 I 0.07997883382495 0.75000000000000 0.01138274126717 126.904 > 10 60 I 0.57997883382495 0.75000000000000 0.01138274126717 126.904 > 10 61 I 0.17002116617505 0.25000000000000 0.51138274126717 126.904 > 11 62 I 0.67002116617505 0.25000000000000 0.51138274126717 126.904 > 11 63 I 0.17002116617505 0.58333333333333 0.51138274126717 126.904 > 11 64 I 0.67002116617505 0.58333333333333 0.51138274126717 126.904 > 11 65 I 0.17002116617505 0.91666666666667 0.51138274126717 126.904 > 11 66 I 0.67002116617505 0.91666666666667 0.51138274126717 126.904 > 11 67 I 0.32997883382495 0.08333333333333 0.48861725873283 126.904 > 12 68 I 0.82997883382495 0.08333333333333 0.48861725873283 126.904 > 12 69 I 0.32997883382495 0.41666666666667 0.48861725873283 126.904 > 12 70 I 0.82997883382495 0.41666666666667 0.48861725873283 126.904 > 12 71 I 0.32997883382495 0.75000000000000 0.48861725873283 126.904 > 12 72 I 0.82997883382495 0.75000000000000 0.48861725873283 126.904 > 12 *73 I 0.35164226548825 0.25000000000000 0.71590994218343 126.904 > 13 74 I 0.85164226548825 0.25000000000000 0.71590994218343 126.904 > 13 75 I 0.35164226548825 0.58333333333333 0.71590994218343 126.904 > 13 76 I 0.85164226548825 0.58333333333333 0.71590994218343 126.904 > 13 77 I 0.35164226548825 0.91666666666667 0.71590994218343 126.904 > 13 78 I 0.85164226548825 0.91666666666667 0.71590994218343 126.904 > 13 79 I 0.14835773451175 0.08333333333333 0.28409005781657 126.904 > 14 80 I 0.64835773451175 0.08333333333333 0.28409005781657 126.904 > 14 81 I 0.14835773451175 0.41666666666667 0.28409005781657 126.904 > 14 82 I 0.64835773451175 0.41666666666667 0.28409005781657 126.904 > 14 83 I 0.14835773451175 0.75000000000000 0.28409005781657 126.904 > 14 84 I 0.64835773451175 0.75000000000000 0.28409005781657 126.904 > 14 85 I 0.10164226548825 0.25000000000000 0.78409005781657 126.904 > 15 86 I 0.60164226548825 0.25000000000000 0.78409005781657 126.904 > 15 87 I 0.10164226548825 0.58333333333333 0.78409005781657 126.904 > 15 88 I 0.60164226548825 0.58333333333333 0.78409005781657 126.904 > 15 89 I 0.10164226548825 0.91666666666667 0.78409005781657 126.904 > 15 90 I 0.60164226548825 0.91666666666667 0.78409005781657 126.904 > 15 91 I 0.39835773451175 0.08333333333333 0.21590994218343 126.904 > 16 92 I 0.89835773451175 0.08333333333333 0.21590994218343 126.904 > 16 93 I 0.39835773451175 0.41666666666667 0.21590994218343 126.904 > 16 94 I 0.89835773451175 0.41666666666667 0.21590994218343 126.904 > 16 95 I 0.39835773451175 0.75000000000000 0.21590994218343 126.904 > 16 96 I 0.89835773451175 0.75000000000000 0.21590994218343 126.904 > 16 *97 Tl 0.46786309911853 0.08333333333333 0.82391226393649 204.383 > 17 98 Tl 0.96786309911853 0.08333333333333 0.82391226393649 204.383 > 17 99 Tl 0.46786309911853 0.41666666666667 0.82391226393649 204.383 > 17 100 Tl 0.96786309911853 0.41666666666667 0.82391226393649 204.383 > 17 101 Tl 0.46786309911853 0.75000000000000 0.82391226393649 204.383 > 17 102 Tl 0.96786309911853 0.75000000000000 0.82391226393649 204.383 > 17 103 Tl 0.03213690088147 0.25000000000000 0.17608773606351 204.383 > 18 104 Tl 0.53213690088147 0.25000000000000 0.17608773606351 204.383 > 18 105 Tl 0.03213690088147 0.58333333333333 0.17608773606351 204.383 > 18 106 Tl 0.53213690088147 0.58333333333333 0.17608773606351 204.383 > 18 107 Tl 0.03213690088147 0.91666666666667 0.17608773606351 204.383 > 18 108 Tl 0.53213690088147 0.91666666666667 0.17608773606351 204.383 > 18 109 Tl 0.21786309911853 0.08333333333333 0.67608773606351 204.383 > 19 110 Tl 0.71786309911853 0.08333333333333 0.67608773606351 204.383 > 19 111 Tl 0.21786309911853 0.41666666666667 0.67608773606351 204.383 > 19 112 Tl 0.71786309911853 0.41666666666667 0.67608773606351 204.383 > 19 113 Tl 0.21786309911853 0.75000000000000 0.67608773606351 204.383 > 19 114 Tl 0.71786309911853 0.75000000000000 0.67608773606351 204.383 > 19 115 Tl 0.28213690088147 0.25000000000000 0.32391226393649 204.383 > 20 116 Tl 0.78213690088147 0.25000000000000 0.32391226393649 204.383 > 20 117 Tl 0.28213690088147 0.58333333333333 0.32391226393649 204.383 > 20 118 Tl 0.78213690088147 0.58333333333333 0.32391226393649 204.383 > 20 119 Tl 0.28213690088147 0.91666666666667 0.32391226393649 204.383 > 20 120 Tl 0.78213690088147 0.91666666666667 0.32391226393649 204.383 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7323377 0.0000000 0.0000000 0.0000000 6.7705923 0.0000000 0.0000000 0.0000000 6.5997440 -------------------------- Born effective charges -------------------------- 1 Cd 2.7267337 0.0000000 0.2592983 0.0000000 3.1388847 0.0000000 0.0751791 0.0000000 2.6316717 2 Cd 2.7267337 0.0000000 0.2592983 0.0000000 3.1388847 0.0000000 0.0751791 0.0000000 2.6316717 3 Cd 2.7267337 0.0000000 -0.2592983 0.0000000 3.1388847 0.0000000 -0.0751791 0.0000000 2.6316717 4 Cd 2.7267337 0.0000000 -0.2592983 0.0000000 3.1388847 0.0000000 -0.0751791 0.0000000 2.6316717 5 I -1.5112654 0.0000000 0.3122311 0.0000000 -1.4893630 0.0000000 0.1945179 0.0000000 -1.6840333 6 I -1.5112654 0.0000000 0.3122311 0.0000000 -1.4893630 0.0000000 0.1945179 0.0000000 -1.6840333 7 I -1.5112654 0.0000000 -0.3122311 0.0000000 -1.4893630 0.0000000 -0.1945179 0.0000000 -1.6840333 8 I -1.5112654 0.0000000 -0.3122311 0.0000000 -1.4893630 0.0000000 -0.1945179 0.0000000 -1.6840333 9 I -1.4115319 0.0000000 0.3641072 0.0000000 -2.0823454 0.0000000 0.3052410 0.0000000 -1.7205801 10 I -1.4115319 0.0000000 0.3641072 0.0000000 -2.0823454 0.0000000 0.3052410 0.0000000 -1.7205801 11 I -1.4115319 0.0000000 -0.3641072 0.0000000 -2.0823454 0.0000000 -0.3052410 0.0000000 -1.7205801 12 I -1.4115319 0.0000000 -0.3641072 0.0000000 -2.0823454 0.0000000 -0.3052410 0.0000000 -1.7205801 13 I -2.1208400 0.0000000 -0.2627629 0.0000000 -1.5733736 0.0000000 -0.2256517 0.0000000 -1.5927268 14 I -2.1208400 0.0000000 -0.2627629 0.0000000 -1.5733736 0.0000000 -0.2256517 0.0000000 -1.5927268 15 I -2.1208400 0.0000000 0.2627629 0.0000000 -1.5733736 0.0000000 0.2256517 0.0000000 -1.5927268 16 I -2.1208400 0.0000000 0.2627629 0.0000000 -1.5733736 0.0000000 0.2256517 0.0000000 -1.5927268 17 Tl 2.3169037 0.0000000 0.0023229 0.0000000 2.0061972 0.0000000 0.1316775 0.0000000 2.3656686 18 Tl 2.3169037 0.0000000 0.0023229 0.0000000 2.0061972 0.0000000 0.1316775 0.0000000 2.3656686 19 Tl 2.3169037 0.0000000 -0.0023229 0.0000000 2.0061972 0.0000000 -0.1316775 0.0000000 2.3656686 20 Tl 2.3169037 0.0000000 -0.0023229 0.0000000 2.0061972 0.0000000 -0.1316775 0.0000000 2.3656686 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.121 Solver_block: 200 / 320 - Time: 2.141 Solver_block: 300 / 320 - Time: 2.135 Solver_block: 320 / 320 - Time: 0.533 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.964 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 06:08:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:08:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.895668190000002 0.000000000000000 0.000000000000000 b 0.000000000000000 4.367796650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.020353080000000 Atomic positions (fractional): 1 Cd 0.66820706217549 0.25000000000000 0.05570136523246 112.411 2 Cd 0.33179293782450 0.75000000000000 0.94429863476754 112.411 3 Cd 0.16820706217549 0.25000000000000 0.44429863476754 112.411 4 Cd 0.83179293782451 0.75000000000000 0.55570136523246 112.411 5 I 0.97725185845317 0.75000000000000 0.39117546912078 126.904 6 I 0.02274814154683 0.25000000000000 0.60882453087922 126.904 7 I 0.47725185845317 0.75000000000000 0.10882453087922 126.904 8 I 0.52274814154683 0.25000000000000 0.89117546912078 126.904 9 I 0.84004233235010 0.75000000000000 0.98861725873283 126.904 10 I 0.15995766764990 0.25000000000000 0.01138274126717 126.904 11 I 0.34004233235010 0.75000000000000 0.51138274126717 126.904 12 I 0.65995766764990 0.25000000000000 0.48861725873283 126.904 13 I 0.70328453097649 0.75000000000000 0.71590994218343 126.904 14 I 0.29671546902351 0.25000000000000 0.28409005781657 126.904 15 I 0.20328453097649 0.75000000000000 0.78409005781657 126.904 16 I 0.79671546902351 0.25000000000000 0.21590994218343 126.904 17 Tl 0.93572619823706 0.25000000000000 0.82391226393649 204.383 18 Tl 0.06427380176294 0.75000000000000 0.17608773606351 204.383 19 Tl 0.43572619823706 0.25000000000000 0.67608773606351 204.383 20 Tl 0.56427380176294 0.75000000000000 0.32391226393649 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.791336380000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.103389950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.020353080000000 Atomic positions (fractional): 1 Cd 0.33410353108775 0.08333333333333 0.05570136523246 112.411 > 1 2 Cd 0.83410353108775 0.08333333333333 0.05570136523246 112.411 > 1 3 Cd 0.33410353108775 0.41666666666667 0.05570136523246 112.411 > 1 4 Cd 0.83410353108775 0.41666666666667 0.05570136523246 112.411 > 1 5 Cd 0.33410353108775 0.75000000000000 0.05570136523246 112.411 > 1 6 Cd 0.83410353108775 0.75000000000000 0.05570136523246 112.411 > 1 7 Cd 0.16589646891225 0.25000000000000 0.94429863476754 112.411 > 7 8 Cd 0.66589646891225 0.25000000000000 0.94429863476754 112.411 > 7 9 Cd 0.16589646891225 0.58333333333333 0.94429863476754 112.411 > 7 10 Cd 0.66589646891225 0.58333333333333 0.94429863476754 112.411 > 7 11 Cd 0.16589646891225 0.91666666666667 0.94429863476754 112.411 > 7 12 Cd 0.66589646891225 0.91666666666667 0.94429863476754 112.411 > 7 13 Cd 0.08410353108775 0.08333333333333 0.44429863476754 112.411 > 13 14 Cd 0.58410353108775 0.08333333333333 0.44429863476754 112.411 > 13 15 Cd 0.08410353108775 0.41666666666667 0.44429863476754 112.411 > 13 16 Cd 0.58410353108775 0.41666666666667 0.44429863476754 112.411 > 13 17 Cd 0.08410353108775 0.75000000000000 0.44429863476754 112.411 > 13 18 Cd 0.58410353108775 0.75000000000000 0.44429863476754 112.411 > 13 19 Cd 0.41589646891225 0.25000000000000 0.55570136523246 112.411 > 19 20 Cd 0.91589646891225 0.25000000000000 0.55570136523246 112.411 > 19 21 Cd 0.41589646891225 0.58333333333333 0.55570136523246 112.411 > 19 22 Cd 0.91589646891225 0.58333333333333 0.55570136523246 112.411 > 19 23 Cd 0.41589646891225 0.91666666666667 0.55570136523246 112.411 > 19 24 Cd 0.91589646891225 0.91666666666667 0.55570136523246 112.411 > 19 25 I 0.48862592922658 0.25000000000000 0.39117546912078 126.904 > 25 26 I 0.98862592922658 0.25000000000000 0.39117546912078 126.904 > 25 27 I 0.48862592922658 0.58333333333333 0.39117546912078 126.904 > 25 28 I 0.98862592922658 0.58333333333333 0.39117546912078 126.904 > 25 29 I 0.48862592922658 0.91666666666667 0.39117546912078 126.904 > 25 30 I 0.98862592922658 0.91666666666667 0.39117546912078 126.904 > 25 31 I 0.01137407077342 0.08333333333333 0.60882453087922 126.904 > 31 32 I 0.51137407077342 0.08333333333333 0.60882453087922 126.904 > 31 33 I 0.01137407077342 0.41666666666667 0.60882453087922 126.904 > 31 34 I 0.51137407077342 0.41666666666667 0.60882453087922 126.904 > 31 35 I 0.01137407077342 0.75000000000000 0.60882453087922 126.904 > 31 36 I 0.51137407077342 0.75000000000000 0.60882453087922 126.904 > 31 37 I 0.23862592922658 0.25000000000000 0.10882453087922 126.904 > 37 38 I 0.73862592922658 0.25000000000000 0.10882453087922 126.904 > 37 39 I 0.23862592922658 0.58333333333333 0.10882453087922 126.904 > 37 40 I 0.73862592922658 0.58333333333333 0.10882453087922 126.904 > 37 41 I 0.23862592922658 0.91666666666667 0.10882453087922 126.904 > 37 42 I 0.73862592922658 0.91666666666667 0.10882453087922 126.904 > 37 43 I 0.26137407077342 0.08333333333333 0.89117546912078 126.904 > 43 44 I 0.76137407077342 0.08333333333333 0.89117546912078 126.904 > 43 45 I 0.26137407077342 0.41666666666667 0.89117546912078 126.904 > 43 46 I 0.76137407077342 0.41666666666667 0.89117546912078 126.904 > 43 47 I 0.26137407077342 0.75000000000000 0.89117546912078 126.904 > 43 48 I 0.76137407077342 0.75000000000000 0.89117546912078 126.904 > 43 49 I 0.42002116617505 0.25000000000000 0.98861725873283 126.904 > 49 50 I 0.92002116617505 0.25000000000000 0.98861725873283 126.904 > 49 51 I 0.42002116617505 0.58333333333333 0.98861725873283 126.904 > 49 52 I 0.92002116617505 0.58333333333333 0.98861725873283 126.904 > 49 53 I 0.42002116617505 0.91666666666667 0.98861725873283 126.904 > 49 54 I 0.92002116617505 0.91666666666667 0.98861725873283 126.904 > 49 55 I 0.07997883382495 0.08333333333333 0.01138274126717 126.904 > 55 56 I 0.57997883382495 0.08333333333333 0.01138274126717 126.904 > 55 57 I 0.07997883382495 0.41666666666667 0.01138274126717 126.904 > 55 58 I 0.57997883382495 0.41666666666667 0.01138274126717 126.904 > 55 59 I 0.07997883382495 0.75000000000000 0.01138274126717 126.904 > 55 60 I 0.57997883382495 0.75000000000000 0.01138274126717 126.904 > 55 61 I 0.17002116617505 0.25000000000000 0.51138274126717 126.904 > 61 62 I 0.67002116617505 0.25000000000000 0.51138274126717 126.904 > 61 63 I 0.17002116617505 0.58333333333333 0.51138274126717 126.904 > 61 64 I 0.67002116617505 0.58333333333333 0.51138274126717 126.904 > 61 65 I 0.17002116617505 0.91666666666667 0.51138274126717 126.904 > 61 66 I 0.67002116617505 0.91666666666667 0.51138274126717 126.904 > 61 67 I 0.32997883382495 0.08333333333333 0.48861725873283 126.904 > 67 68 I 0.82997883382495 0.08333333333333 0.48861725873283 126.904 > 67 69 I 0.32997883382495 0.41666666666667 0.48861725873283 126.904 > 67 70 I 0.82997883382495 0.41666666666667 0.48861725873283 126.904 > 67 71 I 0.32997883382495 0.75000000000000 0.48861725873283 126.904 > 67 72 I 0.82997883382495 0.75000000000000 0.48861725873283 126.904 > 67 73 I 0.35164226548825 0.25000000000000 0.71590994218343 126.904 > 73 74 I 0.85164226548825 0.25000000000000 0.71590994218343 126.904 > 73 75 I 0.35164226548825 0.58333333333333 0.71590994218343 126.904 > 73 76 I 0.85164226548825 0.58333333333333 0.71590994218343 126.904 > 73 77 I 0.35164226548825 0.91666666666667 0.71590994218343 126.904 > 73 78 I 0.85164226548825 0.91666666666667 0.71590994218343 126.904 > 73 79 I 0.14835773451175 0.08333333333333 0.28409005781657 126.904 > 79 80 I 0.64835773451175 0.08333333333333 0.28409005781657 126.904 > 79 81 I 0.14835773451175 0.41666666666667 0.28409005781657 126.904 > 79 82 I 0.64835773451175 0.41666666666667 0.28409005781657 126.904 > 79 83 I 0.14835773451175 0.75000000000000 0.28409005781657 126.904 > 79 84 I 0.64835773451175 0.75000000000000 0.28409005781657 126.904 > 79 85 I 0.10164226548825 0.25000000000000 0.78409005781657 126.904 > 85 86 I 0.60164226548825 0.25000000000000 0.78409005781657 126.904 > 85 87 I 0.10164226548825 0.58333333333333 0.78409005781657 126.904 > 85 88 I 0.60164226548825 0.58333333333333 0.78409005781657 126.904 > 85 89 I 0.10164226548825 0.91666666666667 0.78409005781657 126.904 > 85 90 I 0.60164226548825 0.91666666666667 0.78409005781657 126.904 > 85 91 I 0.39835773451175 0.08333333333333 0.21590994218343 126.904 > 91 92 I 0.89835773451175 0.08333333333333 0.21590994218343 126.904 > 91 93 I 0.39835773451175 0.41666666666667 0.21590994218343 126.904 > 91 94 I 0.89835773451175 0.41666666666667 0.21590994218343 126.904 > 91 95 I 0.39835773451175 0.75000000000000 0.21590994218343 126.904 > 91 96 I 0.89835773451175 0.75000000000000 0.21590994218343 126.904 > 91 97 Tl 0.46786309911853 0.08333333333333 0.82391226393649 204.383 > 97 98 Tl 0.96786309911853 0.08333333333333 0.82391226393649 204.383 > 97 99 Tl 0.46786309911853 0.41666666666667 0.82391226393649 204.383 > 97 100 Tl 0.96786309911853 0.41666666666667 0.82391226393649 204.383 > 97 101 Tl 0.46786309911853 0.75000000000000 0.82391226393649 204.383 > 97 102 Tl 0.96786309911853 0.75000000000000 0.82391226393649 204.383 > 97 103 Tl 0.03213690088147 0.25000000000000 0.17608773606351 204.383 > 103 104 Tl 0.53213690088147 0.25000000000000 0.17608773606351 204.383 > 103 105 Tl 0.03213690088147 0.58333333333333 0.17608773606351 204.383 > 103 106 Tl 0.53213690088147 0.58333333333333 0.17608773606351 204.383 > 103 107 Tl 0.03213690088147 0.91666666666667 0.17608773606351 204.383 > 103 108 Tl 0.53213690088147 0.91666666666667 0.17608773606351 204.383 > 103 109 Tl 0.21786309911853 0.08333333333333 0.67608773606351 204.383 > 109 110 Tl 0.71786309911853 0.08333333333333 0.67608773606351 204.383 > 109 111 Tl 0.21786309911853 0.41666666666667 0.67608773606351 204.383 > 109 112 Tl 0.71786309911853 0.41666666666667 0.67608773606351 204.383 > 109 113 Tl 0.21786309911853 0.75000000000000 0.67608773606351 204.383 > 109 114 Tl 0.71786309911853 0.75000000000000 0.67608773606351 204.383 > 109 115 Tl 0.28213690088147 0.25000000000000 0.32391226393649 204.383 > 115 116 Tl 0.78213690088147 0.25000000000000 0.32391226393649 204.383 > 115 117 Tl 0.28213690088147 0.58333333333333 0.32391226393649 204.383 > 115 118 Tl 0.78213690088147 0.58333333333333 0.32391226393649 204.383 > 115 119 Tl 0.28213690088147 0.91666666666667 0.32391226393649 204.383 > 115 120 Tl 0.78213690088147 0.91666666666667 0.32391226393649 204.383 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.7323377 0.0000000 0.0000000 0.0000000 6.7705923 0.0000000 0.0000000 0.0000000 6.5997440 -------------------------- Born effective charges -------------------------- 1 Cd 2.7267337 0.0000000 0.2592983 0.0000000 3.1388847 0.0000000 0.0751791 0.0000000 2.6316717 2 Cd 2.7267337 0.0000000 0.2592983 0.0000000 3.1388847 0.0000000 0.0751791 0.0000000 2.6316717 3 Cd 2.7267337 0.0000000 -0.2592983 0.0000000 3.1388847 0.0000000 -0.0751791 0.0000000 2.6316717 4 Cd 2.7267337 0.0000000 -0.2592983 0.0000000 3.1388847 0.0000000 -0.0751791 0.0000000 2.6316717 5 I -1.5112654 0.0000000 0.3122311 0.0000000 -1.4893630 0.0000000 0.1945179 0.0000000 -1.6840333 6 I -1.5112654 0.0000000 0.3122311 0.0000000 -1.4893630 0.0000000 0.1945179 0.0000000 -1.6840333 7 I -1.5112654 0.0000000 -0.3122311 0.0000000 -1.4893630 0.0000000 -0.1945179 0.0000000 -1.6840333 8 I -1.5112654 0.0000000 -0.3122311 0.0000000 -1.4893630 0.0000000 -0.1945179 0.0000000 -1.6840333 9 I -1.4115319 0.0000000 0.3641072 0.0000000 -2.0823454 0.0000000 0.3052410 0.0000000 -1.7205801 10 I -1.4115319 0.0000000 0.3641072 0.0000000 -2.0823454 0.0000000 0.3052410 0.0000000 -1.7205801 11 I -1.4115319 0.0000000 -0.3641072 0.0000000 -2.0823454 0.0000000 -0.3052410 0.0000000 -1.7205801 12 I -1.4115319 0.0000000 -0.3641072 0.0000000 -2.0823454 0.0000000 -0.3052410 0.0000000 -1.7205801 13 I -2.1208400 0.0000000 -0.2627629 0.0000000 -1.5733736 0.0000000 -0.2256517 0.0000000 -1.5927268 14 I -2.1208400 0.0000000 -0.2627629 0.0000000 -1.5733736 0.0000000 -0.2256517 0.0000000 -1.5927268 15 I -2.1208400 0.0000000 0.2627629 0.0000000 -1.5733736 0.0000000 0.2256517 0.0000000 -1.5927268 16 I -2.1208400 0.0000000 0.2627629 0.0000000 -1.5733736 0.0000000 0.2256517 0.0000000 -1.5927268 17 Tl 2.3169037 0.0000000 0.0023229 0.0000000 2.0061972 0.0000000 0.1316775 0.0000000 2.3656686 18 Tl 2.3169037 0.0000000 0.0023229 0.0000000 2.0061972 0.0000000 0.1316775 0.0000000 2.3656686 19 Tl 2.3169037 0.0000000 -0.0023229 0.0000000 2.0061972 0.0000000 -0.1316775 0.0000000 2.3656686 20 Tl 2.3169037 0.0000000 -0.0023229 0.0000000 2.0061972 0.0000000 -0.1316775 0.0000000 2.3656686 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:09:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:09:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.895668190000002 0.000000000000000 0.000000000000000 b 0.000000000000000 4.367796650000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.020353080000000 Atomic positions (fractional): 1 Cd 0.66820706217549 0.25000000000000 0.05570136523246 112.411 2 Cd 0.33179293782450 0.75000000000000 0.94429863476754 112.411 3 Cd 0.16820706217549 0.25000000000000 0.44429863476754 112.411 4 Cd 0.83179293782451 0.75000000000000 0.55570136523246 112.411 5 I 0.97725185845317 0.75000000000000 0.39117546912078 126.904 6 I 0.02274814154683 0.25000000000000 0.60882453087922 126.904 7 I 0.47725185845317 0.75000000000000 0.10882453087922 126.904 8 I 0.52274814154683 0.25000000000000 0.89117546912078 126.904 9 I 0.84004233235010 0.75000000000000 0.98861725873283 126.904 10 I 0.15995766764990 0.25000000000000 0.01138274126717 126.904 11 I 0.34004233235010 0.75000000000000 0.51138274126717 126.904 12 I 0.65995766764990 0.25000000000000 0.48861725873283 126.904 13 I 0.70328453097649 0.75000000000000 0.71590994218343 126.904 14 I 0.29671546902351 0.25000000000000 0.28409005781657 126.904 15 I 0.20328453097649 0.75000000000000 0.78409005781657 126.904 16 I 0.79671546902351 0.25000000000000 0.21590994218343 126.904 17 Tl 0.93572619823706 0.25000000000000 0.82391226393649 204.383 18 Tl 0.06427380176294 0.75000000000000 0.17608773606351 204.383 19 Tl 0.43572619823706 0.25000000000000 0.67608773606351 204.383 20 Tl 0.56427380176294 0.75000000000000 0.32391226393649 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.791336380000004 0.000000000000000 0.000000000000000 b 0.000000000000000 13.103389950000000 0.000000000000000 c 0.000000000000000 0.000000000000000 16.020353080000000 Atomic positions (fractional): 1 Cd 0.33410353108775 0.08333333333333 0.05570136523246 112.411 > 1 2 Cd 0.83410353108775 0.08333333333333 0.05570136523246 112.411 > 1 3 Cd 0.33410353108775 0.41666666666667 0.05570136523246 112.411 > 1 4 Cd 0.83410353108775 0.41666666666667 0.05570136523246 112.411 > 1 5 Cd 0.33410353108775 0.75000000000000 0.05570136523246 112.411 > 1 6 Cd 0.83410353108775 0.75000000000000 0.05570136523246 112.411 > 1 7 Cd 0.16589646891225 0.25000000000000 0.94429863476754 112.411 > 7 8 Cd 0.66589646891225 0.25000000000000 0.94429863476754 112.411 > 7 9 Cd 0.16589646891225 0.58333333333333 0.94429863476754 112.411 > 7 10 Cd 0.66589646891225 0.58333333333333 0.94429863476754 112.411 > 7 11 Cd 0.16589646891225 0.91666666666667 0.94429863476754 112.411 > 7 12 Cd 0.66589646891225 0.91666666666667 0.94429863476754 112.411 > 7 13 Cd 0.08410353108775 0.08333333333333 0.44429863476754 112.411 > 13 14 Cd 0.58410353108775 0.08333333333333 0.44429863476754 112.411 > 13 15 Cd 0.08410353108775 0.41666666666667 0.44429863476754 112.411 > 13 16 Cd 0.58410353108775 0.41666666666667 0.44429863476754 112.411 > 13 17 Cd 0.08410353108775 0.75000000000000 0.44429863476754 112.411 > 13 18 Cd 0.58410353108775 0.75000000000000 0.44429863476754 112.411 > 13 19 Cd 0.41589646891225 0.25000000000000 0.55570136523246 112.411 > 19 20 Cd 0.91589646891225 0.25000000000000 0.55570136523246 112.411 > 19 21 Cd 0.41589646891225 0.58333333333333 0.55570136523246 112.411 > 19 22 Cd 0.91589646891225 0.58333333333333 0.55570136523246 112.411 > 19 23 Cd 0.41589646891225 0.91666666666667 0.55570136523246 112.411 > 19 24 Cd 0.91589646891225 0.91666666666667 0.55570136523246 112.411 > 19 25 I 0.48862592922658 0.25000000000000 0.39117546912078 126.904 > 25 26 I 0.98862592922658 0.25000000000000 0.39117546912078 126.904 > 25 27 I 0.48862592922658 0.58333333333333 0.39117546912078 126.904 > 25 28 I 0.98862592922658 0.58333333333333 0.39117546912078 126.904 > 25 29 I 0.48862592922658 0.91666666666667 0.39117546912078 126.904 > 25 30 I 0.98862592922658 0.91666666666667 0.39117546912078 126.904 > 25 31 I 0.01137407077342 0.08333333333333 0.60882453087922 126.904 > 31 32 I 0.51137407077342 0.08333333333333 0.60882453087922 126.904 > 31 33 I 0.01137407077342 0.41666666666667 0.60882453087922 126.904 > 31 34 I 0.51137407077342 0.41666666666667 0.60882453087922 126.904 > 31 35 I 0.01137407077342 0.75000000000000 0.60882453087922 126.904 > 31 36 I 0.51137407077342 0.75000000000000 0.60882453087922 126.904 > 31 37 I 0.23862592922658 0.25000000000000 0.10882453087922 126.904 > 37 38 I 0.73862592922658 0.25000000000000 0.10882453087922 126.904 > 37 39 I 0.23862592922658 0.58333333333333 0.10882453087922 126.904 > 37 40 I 0.73862592922658 0.58333333333333 0.10882453087922 126.904 > 37 41 I 0.23862592922658 0.91666666666667 0.10882453087922 126.904 > 37 42 I 0.73862592922658 0.91666666666667 0.10882453087922 126.904 > 37 43 I 0.26137407077342 0.08333333333333 0.89117546912078 126.904 > 43 44 I 0.76137407077342 0.08333333333333 0.89117546912078 126.904 > 43 45 I 0.26137407077342 0.41666666666667 0.89117546912078 126.904 > 43 46 I 0.76137407077342 0.41666666666667 0.89117546912078 126.904 > 43 47 I 0.26137407077342 0.75000000000000 0.89117546912078 126.904 > 43 48 I 0.76137407077342 0.75000000000000 0.89117546912078 126.904 > 43 49 I 0.42002116617505 0.25000000000000 0.98861725873283 126.904 > 49 50 I 0.92002116617505 0.25000000000000 0.98861725873283 126.904 > 49 51 I 0.42002116617505 0.58333333333333 0.98861725873283 126.904 > 49 52 I 0.92002116617505 0.58333333333333 0.98861725873283 126.904 > 49 53 I 0.42002116617505 0.91666666666667 0.98861725873283 126.904 > 49 54 I 0.92002116617505 0.91666666666667 0.98861725873283 126.904 > 49 55 I 0.07997883382495 0.08333333333333 0.01138274126717 126.904 > 55 56 I 0.57997883382495 0.08333333333333 0.01138274126717 126.904 > 55 57 I 0.07997883382495 0.41666666666667 0.01138274126717 126.904 > 55 58 I 0.57997883382495 0.41666666666667 0.01138274126717 126.904 > 55 59 I 0.07997883382495 0.75000000000000 0.01138274126717 126.904 > 55 60 I 0.57997883382495 0.75000000000000 0.01138274126717 126.904 > 55 61 I 0.17002116617505 0.25000000000000 0.51138274126717 126.904 > 61 62 I 0.67002116617505 0.25000000000000 0.51138274126717 126.904 > 61 63 I 0.17002116617505 0.58333333333333 0.51138274126717 126.904 > 61 64 I 0.67002116617505 0.58333333333333 0.51138274126717 126.904 > 61 65 I 0.17002116617505 0.91666666666667 0.51138274126717 126.904 > 61 66 I 0.67002116617505 0.91666666666667 0.51138274126717 126.904 > 61 67 I 0.32997883382495 0.08333333333333 0.48861725873283 126.904 > 67 68 I 0.82997883382495 0.08333333333333 0.48861725873283 126.904 > 67 69 I 0.32997883382495 0.41666666666667 0.48861725873283 126.904 > 67 70 I 0.82997883382495 0.41666666666667 0.48861725873283 126.904 > 67 71 I 0.32997883382495 0.75000000000000 0.48861725873283 126.904 > 67 72 I 0.82997883382495 0.75000000000000 0.48861725873283 126.904 > 67 73 I 0.35164226548825 0.25000000000000 0.71590994218343 126.904 > 73 74 I 0.85164226548825 0.25000000000000 0.71590994218343 126.904 > 73 75 I 0.35164226548825 0.58333333333333 0.71590994218343 126.904 > 73 76 I 0.85164226548825 0.58333333333333 0.71590994218343 126.904 > 73 77 I 0.35164226548825 0.91666666666667 0.71590994218343 126.904 > 73 78 I 0.85164226548825 0.91666666666667 0.71590994218343 126.904 > 73 79 I 0.14835773451175 0.08333333333333 0.28409005781657 126.904 > 79 80 I 0.64835773451175 0.08333333333333 0.28409005781657 126.904 > 79 81 I 0.14835773451175 0.41666666666667 0.28409005781657 126.904 > 79 82 I 0.64835773451175 0.41666666666667 0.28409005781657 126.904 > 79 83 I 0.14835773451175 0.75000000000000 0.28409005781657 126.904 > 79 84 I 0.64835773451175 0.75000000000000 0.28409005781657 126.904 > 79 85 I 0.10164226548825 0.25000000000000 0.78409005781657 126.904 > 85 86 I 0.60164226548825 0.25000000000000 0.78409005781657 126.904 > 85 87 I 0.10164226548825 0.58333333333333 0.78409005781657 126.904 > 85 88 I 0.60164226548825 0.58333333333333 0.78409005781657 126.904 > 85 89 I 0.10164226548825 0.91666666666667 0.78409005781657 126.904 > 85 90 I 0.60164226548825 0.91666666666667 0.78409005781657 126.904 > 85 91 I 0.39835773451175 0.08333333333333 0.21590994218343 126.904 > 91 92 I 0.89835773451175 0.08333333333333 0.21590994218343 126.904 > 91 93 I 0.39835773451175 0.41666666666667 0.21590994218343 126.904 > 91 94 I 0.89835773451175 0.41666666666667 0.21590994218343 126.904 > 91 95 I 0.39835773451175 0.75000000000000 0.21590994218343 126.904 > 91 96 I 0.89835773451175 0.75000000000000 0.21590994218343 126.904 > 91 97 Tl 0.46786309911853 0.08333333333333 0.82391226393649 204.383 > 97 98 Tl 0.96786309911853 0.08333333333333 0.82391226393649 204.383 > 97 99 Tl 0.46786309911853 0.41666666666667 0.82391226393649 204.383 > 97 100 Tl 0.96786309911853 0.41666666666667 0.82391226393649 204.383 > 97 101 Tl 0.46786309911853 0.75000000000000 0.82391226393649 204.383 > 97 102 Tl 0.96786309911853 0.75000000000000 0.82391226393649 204.383 > 97 103 Tl 0.03213690088147 0.25000000000000 0.17608773606351 204.383 > 103 104 Tl 0.53213690088147 0.25000000000000 0.17608773606351 204.383 > 103 105 Tl 0.03213690088147 0.58333333333333 0.17608773606351 204.383 > 103 106 Tl 0.53213690088147 0.58333333333333 0.17608773606351 204.383 > 103 107 Tl 0.03213690088147 0.91666666666667 0.17608773606351 204.383 > 103 108 Tl 0.53213690088147 0.91666666666667 0.17608773606351 204.383 > 103 109 Tl 0.21786309911853 0.08333333333333 0.67608773606351 204.383 > 109 110 Tl 0.71786309911853 0.08333333333333 0.67608773606351 204.383 > 109 111 Tl 0.21786309911853 0.41666666666667 0.67608773606351 204.383 > 109 112 Tl 0.71786309911853 0.41666666666667 0.67608773606351 204.383 > 109 113 Tl 0.21786309911853 0.75000000000000 0.67608773606351 204.383 > 109 114 Tl 0.71786309911853 0.75000000000000 0.67608773606351 204.383 > 109 115 Tl 0.28213690088147 0.25000000000000 0.32391226393649 204.383 > 115 116 Tl 0.78213690088147 0.25000000000000 0.32391226393649 204.383 > 115 117 Tl 0.28213690088147 0.58333333333333 0.32391226393649 204.383 > 115 118 Tl 0.78213690088147 0.58333333333333 0.32391226393649 204.383 > 115 119 Tl 0.28213690088147 0.91666666666667 0.32391226393649 204.383 > 115 120 Tl 0.78213690088147 0.91666666666667 0.32391226393649 204.383 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.7323377 0.0000000 0.0000000 0.0000000 6.7705923 0.0000000 0.0000000 0.0000000 6.5997440 -------------------------- Born effective charges -------------------------- 1 Cd 2.7267337 0.0000000 0.2592983 0.0000000 3.1388847 0.0000000 0.0751791 0.0000000 2.6316717 2 Cd 2.7267337 0.0000000 0.2592983 0.0000000 3.1388847 0.0000000 0.0751791 0.0000000 2.6316717 3 Cd 2.7267337 0.0000000 -0.2592983 0.0000000 3.1388847 0.0000000 -0.0751791 0.0000000 2.6316717 4 Cd 2.7267337 0.0000000 -0.2592983 0.0000000 3.1388847 0.0000000 -0.0751791 0.0000000 2.6316717 5 I -1.5112654 0.0000000 0.3122311 0.0000000 -1.4893630 0.0000000 0.1945179 0.0000000 -1.6840333 6 I -1.5112654 0.0000000 0.3122311 0.0000000 -1.4893630 0.0000000 0.1945179 0.0000000 -1.6840333 7 I -1.5112654 0.0000000 -0.3122311 0.0000000 -1.4893630 0.0000000 -0.1945179 0.0000000 -1.6840333 8 I -1.5112654 0.0000000 -0.3122311 0.0000000 -1.4893630 0.0000000 -0.1945179 0.0000000 -1.6840333 9 I -1.4115319 0.0000000 0.3641072 0.0000000 -2.0823454 0.0000000 0.3052410 0.0000000 -1.7205801 10 I -1.4115319 0.0000000 0.3641072 0.0000000 -2.0823454 0.0000000 0.3052410 0.0000000 -1.7205801 11 I -1.4115319 0.0000000 -0.3641072 0.0000000 -2.0823454 0.0000000 -0.3052410 0.0000000 -1.7205801 12 I -1.4115319 0.0000000 -0.3641072 0.0000000 -2.0823454 0.0000000 -0.3052410 0.0000000 -1.7205801 13 I -2.1208400 0.0000000 -0.2627629 0.0000000 -1.5733736 0.0000000 -0.2256517 0.0000000 -1.5927268 14 I -2.1208400 0.0000000 -0.2627629 0.0000000 -1.5733736 0.0000000 -0.2256517 0.0000000 -1.5927268 15 I -2.1208400 0.0000000 0.2627629 0.0000000 -1.5733736 0.0000000 0.2256517 0.0000000 -1.5927268 16 I -2.1208400 0.0000000 0.2627629 0.0000000 -1.5733736 0.0000000 0.2256517 0.0000000 -1.5927268 17 Tl 2.3169037 0.0000000 0.0023229 0.0000000 2.0061972 0.0000000 0.1316775 0.0000000 2.3656686 18 Tl 2.3169037 0.0000000 0.0023229 0.0000000 2.0061972 0.0000000 0.1316775 0.0000000 2.3656686 19 Tl 2.3169037 0.0000000 -0.0023229 0.0000000 2.0061972 0.0000000 -0.1316775 0.0000000 2.3656686 20 Tl 2.3169037 0.0000000 -0.0023229 0.0000000 2.0061972 0.0000000 -0.1316775 0.0000000 2.3656686 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 11 3 ] 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: 0.47, Number of G-points: 287, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.370 ( 0.000 0.000 0.000) 0.000 0.637 ( 0.000 0.000 0.000) 0.000 0.663 ( 0.000 0.000 0.000) 0.000 0.665 ( 0.000 0.000 0.000) 0.000 0.668 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.842 ( 0.000 0.000 0.000) 0.000 0.863 ( 0.000 0.000 0.000) 0.000 0.904 ( 0.000 0.000 0.000) 0.000 0.939 ( 0.000 0.000 0.000) 0.000 0.971 ( 0.000 0.000 0.000) 0.000 1.100 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.811 ( 0.000 0.000 0.000) 0.000 1.827 ( 0.000 0.000 0.000) 0.000 1.836 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.895 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.678 ( 0.000 0.000 0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 3.022 ( 0.000 0.000 0.000) 0.000 3.039 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.484 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.882 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.136 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.221 ( 10.000 0.000 0.000) 10.000 0.302 ( 14.419 0.000 0.000) 14.419 0.341 ( 13.287 0.000 0.000) 13.287 0.429 ( 5.185 0.000 0.000) 5.185 0.653 ( -0.427 0.000 0.000) 0.427 0.665 ( 2.500 0.000 0.000) 2.500 0.700 ( 3.140 0.000 0.000) 3.140 0.764 ( 2.133 0.000 0.000) 2.133 0.805 ( -0.642 0.000 0.000) 0.642 0.842 ( -2.134 0.000 0.000) 2.134 0.852 ( -0.097 0.000 0.000) 0.097 0.912 ( 0.724 0.000 0.000) 0.724 0.951 ( -1.870 0.000 0.000) 1.870 0.992 ( 1.846 0.000 0.000) 1.846 1.034 ( -4.773 0.000 0.000) 4.773 1.085 ( -2.734 0.000 0.000) 2.734 1.154 ( -0.796 0.000 0.000) 0.796 1.169 ( 0.929 0.000 0.000) 0.929 1.188 ( 2.616 0.000 0.000) 2.616 1.197 ( -2.516 0.000 0.000) 2.516 1.234 ( -2.010 0.000 0.000) 2.010 1.339 ( 3.353 0.000 0.000) 3.353 1.473 ( 0.953 0.000 0.000) 0.953 1.489 ( 1.044 0.000 0.000) 1.044 1.524 ( 0.069 0.000 0.000) 0.069 1.546 ( -5.776 0.000 0.000) 5.776 1.555 ( -1.163 0.000 0.000) 1.163 1.608 ( -0.484 0.000 0.000) 0.484 1.668 ( -6.313 0.000 0.000) 6.313 1.680 ( 2.070 0.000 0.000) 2.070 1.777 ( -0.358 0.000 0.000) 0.358 1.788 ( -2.981 0.000 0.000) 2.981 1.789 ( -0.917 0.000 0.000) 0.917 1.813 ( -3.351 0.000 0.000) 3.351 1.855 ( 1.263 0.000 0.000) 1.263 1.945 ( -1.224 0.000 0.000) 1.224 1.990 ( 0.273 0.000 0.000) 0.273 2.007 ( 0.542 0.000 0.000) 0.542 2.054 ( -1.267 0.000 0.000) 1.267 2.076 ( -0.286 0.000 0.000) 0.286 2.246 ( 3.901 0.000 0.000) 3.901 2.433 ( 4.607 0.000 0.000) 4.607 2.558 ( -2.598 0.000 0.000) 2.598 2.581 ( -2.724 0.000 0.000) 2.724 2.735 ( 5.023 0.000 0.000) 5.023 2.744 ( 4.243 0.000 0.000) 4.243 3.016 ( -2.318 0.000 0.000) 2.318 3.036 ( -2.499 0.000 0.000) 2.499 3.079 ( 0.962 0.000 0.000) 0.962 3.140 ( 1.336 0.000 0.000) 1.336 3.149 ( -0.427 0.000 0.000) 0.427 3.224 ( -1.219 0.000 0.000) 1.219 3.246 ( -0.565 0.000 0.000) 0.565 3.441 ( -3.928 0.000 0.000) 3.928 3.533 ( 6.504 0.000 0.000) 6.504 3.706 ( 0.222 0.000 0.000) 0.222 3.734 ( 1.521 0.000 0.000) 1.521 3.867 ( -1.324 0.000 0.000) 1.324 4.062 ( -0.253 0.000 0.000) 0.253 4.125 ( -1.832 0.000 0.000) 1.832 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 5.026 0.000 0.000) 5.026 0.419 ( 0.208 0.000 0.000) 0.208 0.569 ( 11.559 0.000 0.000) 11.559 0.646 ( 10.931 0.000 0.000) 10.931 0.663 ( 1.686 0.000 0.000) 1.686 0.725 ( 3.118 0.000 0.000) 3.118 0.729 ( -3.992 0.000 0.000) 3.992 0.736 ( -2.739 0.000 0.000) 2.739 0.778 ( -3.016 0.000 0.000) 3.016 0.808 ( -4.745 0.000 0.000) 4.745 0.903 ( 3.882 0.000 0.000) 3.882 0.919 ( -0.336 0.000 0.000) 0.336 0.925 ( 0.147 0.000 0.000) 0.147 0.949 ( -3.230 0.000 0.000) 3.230 1.036 ( 6.110 0.000 0.000) 6.110 1.074 ( 1.877 0.000 0.000) 1.877 1.131 ( -1.020 0.000 0.000) 1.020 1.142 ( -2.238 0.000 0.000) 2.238 1.188 ( 0.798 0.000 0.000) 0.798 1.195 ( -0.078 0.000 0.000) 0.078 1.230 ( -1.741 0.000 0.000) 1.741 1.335 ( -9.834 0.000 0.000) 9.834 1.435 ( 2.483 0.000 0.000) 2.483 1.482 ( 0.598 0.000 0.000) 0.598 1.519 ( 1.149 0.000 0.000) 1.149 1.531 ( 1.379 0.000 0.000) 1.379 1.533 ( -0.886 0.000 0.000) 0.886 1.578 ( -2.381 0.000 0.000) 2.381 1.580 ( -0.673 0.000 0.000) 0.673 1.661 ( -4.794 0.000 0.000) 4.794 1.742 ( -1.030 0.000 0.000) 1.030 1.752 ( -1.998 0.000 0.000) 1.998 1.787 ( 0.595 0.000 0.000) 0.595 1.787 ( 0.717 0.000 0.000) 0.717 1.891 ( 2.053 0.000 0.000) 2.053 1.925 ( -0.994 0.000 0.000) 0.994 2.001 ( 0.685 0.000 0.000) 0.685 2.011 ( -0.167 0.000 0.000) 0.167 2.041 ( 0.305 0.000 0.000) 0.305 2.060 ( -1.143 0.000 0.000) 1.143 2.330 ( 4.612 0.000 0.000) 4.612 2.440 ( -6.242 0.000 0.000) 6.242 2.525 ( 3.619 0.000 0.000) 3.619 2.569 ( -0.903 0.000 0.000) 0.903 2.847 ( 5.393 0.000 0.000) 5.393 2.852 ( 6.020 0.000 0.000) 6.020 2.948 ( -4.327 0.000 0.000) 4.327 2.963 ( -4.702 0.000 0.000) 4.702 3.106 ( 1.747 0.000 0.000) 1.747 3.135 ( -0.998 0.000 0.000) 0.998 3.183 ( 1.223 0.000 0.000) 1.223 3.198 ( -1.045 0.000 0.000) 1.045 3.253 ( 2.640 0.000 0.000) 2.640 3.343 ( -5.266 0.000 0.000) 5.266 3.648 ( 4.146 0.000 0.000) 4.146 3.699 ( -1.149 0.000 0.000) 1.149 3.778 ( 2.705 0.000 0.000) 2.705 3.831 ( -2.245 0.000 0.000) 2.245 4.062 ( 0.424 0.000 0.000) 0.424 4.085 ( -1.776 0.000 0.000) 1.776 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.270 ( 0.000 12.666 0.000) 12.666 0.298 ( 0.000 13.508 0.000) 13.508 0.394 ( 0.000 6.124 0.000) 6.124 0.474 ( 0.000 17.806 0.000) 17.806 0.677 ( 0.000 2.777 0.000) 2.777 0.699 ( 0.000 2.804 0.000) 2.804 0.699 ( 0.000 3.091 0.000) 3.091 0.727 ( 0.000 5.526 0.000) 5.526 0.806 ( 0.000 1.025 0.000) 1.025 0.834 ( 0.000 -0.340 0.000) 0.340 0.897 ( 0.000 2.693 0.000) 2.693 0.922 ( 0.000 0.498 0.000) 0.498 0.991 ( 0.000 1.760 0.000) 1.760 1.026 ( 0.000 5.150 0.000) 5.150 1.063 ( 0.000 -3.764 0.000) 3.764 1.102 ( 0.000 -2.761 0.000) 2.761 1.158 ( 0.000 0.359 0.000) 0.359 1.168 ( 0.000 2.061 0.000) 2.061 1.178 ( 0.000 0.855 0.000) 0.855 1.308 ( 0.000 2.068 0.000) 2.068 1.318 ( 0.000 7.914 0.000) 7.914 1.323 ( 0.000 7.740 0.000) 7.740 1.449 ( 0.000 1.040 0.000) 1.040 1.484 ( 0.000 -0.598 0.000) 0.598 1.554 ( 0.000 3.472 0.000) 3.472 1.568 ( 0.000 -1.978 0.000) 1.978 1.573 ( 0.000 -1.937 0.000) 1.937 1.627 ( 0.000 -4.694 0.000) 4.694 1.628 ( 0.000 -0.546 0.000) 0.546 1.635 ( 0.000 2.425 0.000) 2.425 1.766 ( 0.000 1.685 0.000) 1.685 1.795 ( 0.000 -1.663 0.000) 1.663 1.838 ( 0.000 0.606 0.000) 0.606 1.852 ( 0.000 -4.934 0.000) 4.934 1.876 ( 0.000 -0.271 0.000) 0.271 1.955 ( 0.000 0.652 0.000) 0.652 1.999 ( 0.000 -0.208 0.000) 0.208 2.008 ( 0.000 11.397 0.000) 11.397 2.081 ( 0.000 3.505 0.000) 3.505 2.083 ( 0.000 4.720 0.000) 4.720 2.266 ( 0.000 6.533 0.000) 6.533 2.386 ( 0.000 0.583 0.000) 0.583 2.404 ( 0.000 -9.688 0.000) 9.688 2.515 ( 0.000 -3.384 0.000) 3.384 2.980 ( 0.000 15.075 0.000) 15.075 2.992 ( 0.000 -2.620 0.000) 2.620 3.062 ( 0.000 -0.737 0.000) 0.737 3.081 ( 0.000 2.772 0.000) 2.772 3.104 ( 0.000 3.596 0.000) 3.596 3.136 ( 0.000 -1.024 0.000) 1.024 3.211 ( 0.000 -2.390 0.000) 2.390 3.228 ( 0.000 -0.849 0.000) 0.849 3.228 ( 0.000 -0.669 0.000) 0.669 3.401 ( 0.000 -4.319 0.000) 4.319 3.423 ( 0.000 -5.704 0.000) 5.704 3.606 ( 0.000 1.709 0.000) 1.709 3.719 ( 0.000 0.058 0.000) 0.058 3.874 ( 0.000 -0.718 0.000) 0.718 4.047 ( 0.000 -1.601 0.000) 1.601 4.078 ( 0.000 -4.962 0.000) 4.962 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.161 ( 2.535 7.218 0.000) 7.650 0.341 ( 5.721 9.333 0.000) 10.946 0.419 ( 1.828 2.891 0.000) 3.421 0.651 ( 6.419 9.751 0.000) 11.674 0.686 ( -2.061 3.067 0.000) 3.695 0.702 ( 1.955 2.287 0.000) 3.009 0.732 ( 1.499 2.028 0.000) 2.522 0.759 ( 2.951 1.956 0.000) 3.540 0.842 ( -0.212 -0.356 0.000) 0.414 0.845 ( 6.341 6.290 0.000) 8.932 0.871 ( -2.500 1.833 0.000) 3.100 0.934 ( 1.535 0.381 0.000) 1.581 0.959 ( -3.779 0.217 0.000) 3.785 1.023 ( -0.579 5.724 0.000) 5.753 1.033 ( -2.065 0.145 0.000) 2.070 1.079 ( -0.094 -0.040 0.000) 0.103 1.167 ( 0.701 0.036 0.000) 0.702 1.171 ( 1.796 -0.791 0.000) 1.963 1.203 ( 0.968 1.035 0.000) 1.417 1.273 ( -3.942 4.660 0.000) 6.104 1.278 ( -3.664 5.684 0.000) 6.763 1.355 ( 2.812 2.598 0.000) 3.829 1.463 ( 0.720 0.206 0.000) 0.749 1.487 ( 0.448 0.969 0.000) 1.068 1.500 ( -2.917 -0.876 0.000) 3.046 1.570 ( 0.404 3.962 0.000) 3.982 1.597 ( -0.566 1.083 0.000) 1.222 1.629 ( 0.159 1.227 0.000) 1.237 1.666 ( 2.341 -0.146 0.000) 2.345 1.675 ( 2.088 0.054 0.000) 2.089 1.746 ( -1.832 -1.117 0.000) 2.145 1.760 ( 0.309 0.866 0.000) 0.920 1.824 ( -0.193 -0.319 0.000) 0.373 1.856 ( -1.644 -1.162 0.000) 2.013 1.935 ( -0.321 0.292 0.000) 0.434 1.947 ( -2.737 7.061 0.000) 7.573 1.988 ( 0.568 2.033 0.000) 2.111 2.039 ( -2.964 3.587 0.000) 4.653 2.043 ( 6.500 -3.246 0.000) 7.266 2.093 ( 0.382 4.793 0.000) 4.808 2.284 ( 1.398 5.022 0.000) 5.213 2.389 ( -1.189 -9.992 0.000) 10.063 2.405 ( 1.021 0.383 0.000) 1.090 2.516 ( -0.435 -3.486 0.000) 3.513 2.947 ( -1.995 10.500 0.000) 10.688 2.952 ( -1.648 5.824 0.000) 6.052 3.068 ( 0.836 -0.998 0.000) 1.302 3.074 ( -2.609 3.696 0.000) 4.525 3.082 ( -1.478 4.813 0.000) 5.035 3.144 ( 2.640 1.337 0.000) 2.959 3.155 ( -2.403 0.921 0.000) 2.573 3.198 ( -1.249 -2.362 0.000) 2.672 3.233 ( -0.056 -0.501 0.000) 0.504 3.400 ( -2.236 -3.668 0.000) 4.296 3.462 ( 4.859 -6.341 0.000) 7.989 3.623 ( 0.267 -4.545 0.000) 4.553 3.733 ( 1.335 -0.112 0.000) 1.339 3.857 ( -1.494 -0.894 0.000) 1.741 4.046 ( -0.101 -1.461 0.000) 1.465 4.077 ( -0.591 -3.929 0.000) 3.973 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 15.218 -7.253 0.000) 16.858 0.443 ( 3.044 5.589 0.000) 6.364 0.453 ( 1.196 3.220 0.000) 3.435 0.658 ( -2.358 -2.010 0.000) 3.098 0.685 ( -6.404 -2.167 0.000) 6.761 0.693 ( -0.027 0.237 0.000) 0.238 0.741 ( 0.987 2.137 0.000) 2.354 0.792 ( -3.571 1.301 0.000) 3.801 0.808 ( 2.648 4.112 0.000) 4.891 0.840 ( -0.778 0.473 0.000) 0.911 0.892 ( -0.418 1.908 0.000) 1.953 0.914 ( -1.464 3.196 0.000) 3.515 0.984 ( 2.708 2.155 0.000) 3.460 1.013 ( -0.291 3.718 0.000) 3.730 1.076 ( 3.654 6.122 0.000) 7.130 1.097 ( 0.294 2.084 0.000) 2.105 1.177 ( 0.566 0.329 0.000) 0.654 1.192 ( -0.479 -0.222 0.000) 0.528 1.208 ( -1.012 1.315 0.000) 1.660 1.211 ( 0.167 -0.852 0.000) 0.868 1.255 ( 3.501 8.003 0.000) 8.735 1.368 ( -3.293 6.320 0.000) 7.127 1.448 ( -1.339 2.287 0.000) 2.650 1.454 ( -0.640 1.306 0.000) 1.454 1.531 ( 2.680 2.661 0.000) 3.777 1.569 ( 1.220 3.759 0.000) 3.952 1.578 ( -1.119 2.191 0.000) 2.460 1.623 ( -1.483 2.484 0.000) 2.893 1.662 ( -2.558 1.053 0.000) 2.766 1.673 ( -1.400 3.903 0.000) 4.146 1.748 ( 1.139 -1.989 0.000) 2.292 1.758 ( -0.104 -0.689 0.000) 0.696 1.844 ( 1.336 4.648 0.000) 4.836 1.851 ( 2.279 3.362 0.000) 4.062 1.888 ( -1.950 3.807 0.000) 4.277 1.919 ( -2.473 0.548 0.000) 2.533 1.988 ( -0.183 -0.016 0.000) 0.184 1.992 ( -0.950 0.810 0.000) 1.248 2.110 ( 1.317 5.073 0.000) 5.241 2.126 ( 0.808 1.897 0.000) 2.062 2.317 ( 1.980 0.325 0.000) 2.006 2.358 ( -1.867 -6.853 0.000) 7.102 2.438 ( 2.511 -4.055 0.000) 4.770 2.489 ( -2.114 -4.170 0.000) 4.675 2.935 ( 0.910 4.734 0.000) 4.820 2.954 ( 0.307 4.567 0.000) 4.577 3.023 ( -1.466 5.765 0.000) 5.948 3.039 ( -2.162 5.857 0.000) 6.243 3.103 ( 2.241 -0.257 0.000) 2.255 3.137 ( -0.500 0.384 0.000) 0.630 3.170 ( -0.858 -2.770 0.000) 2.900 3.180 ( -0.541 0.299 0.000) 0.618 3.257 ( 3.465 1.086 0.000) 3.631 3.337 ( -3.822 -0.152 0.000) 3.825 3.554 ( 3.762 -8.291 0.000) 9.105 3.608 ( -1.649 -7.634 0.000) 7.810 3.771 ( 2.270 -0.599 0.000) 2.348 3.818 ( -2.275 -1.021 0.000) 2.493 4.047 ( 0.272 -1.402 0.000) 1.428 4.059 ( -0.926 -2.169 0.000) 2.358 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 0.000 5.392 0.000) 5.392 0.519 ( 0.000 11.004 0.000) 11.004 0.529 ( 0.000 8.002 0.000) 8.002 0.733 ( 0.000 3.021 0.000) 3.021 0.752 ( 0.000 2.023 0.000) 2.023 0.762 ( 0.000 7.122 0.000) 7.122 0.816 ( 0.000 8.482 0.000) 8.482 0.845 ( 0.000 1.282 0.000) 1.282 0.853 ( 0.000 4.475 0.000) 4.475 0.942 ( 0.000 11.959 0.000) 11.959 0.949 ( 0.000 -6.429 0.000) 6.429 0.954 ( 0.000 2.695 0.000) 2.695 0.967 ( 0.000 2.451 0.000) 2.451 1.039 ( 0.000 2.597 0.000) 2.597 1.044 ( 0.000 -1.583 0.000) 1.583 1.087 ( 0.000 0.816 0.000) 0.816 1.180 ( 0.000 2.018 0.000) 2.018 1.223 ( 0.000 4.139 0.000) 4.139 1.278 ( 0.000 8.416 0.000) 8.416 1.355 ( 0.000 1.715 0.000) 1.715 1.414 ( 0.000 0.428 0.000) 0.428 1.457 ( 0.000 -0.714 0.000) 0.714 1.484 ( 0.000 1.509 0.000) 1.509 1.503 ( 0.000 -3.164 0.000) 3.164 1.535 ( 0.000 2.771 0.000) 2.771 1.541 ( 0.000 6.192 0.000) 6.192 1.566 ( 0.000 -0.633 0.000) 0.633 1.642 ( 0.000 1.940 0.000) 1.940 1.668 ( 0.000 6.924 0.000) 6.924 1.702 ( 0.000 2.824 0.000) 2.824 1.746 ( 0.000 -2.365 0.000) 2.365 1.802 ( 0.000 1.853 0.000) 1.853 1.857 ( 0.000 -4.680 0.000) 4.680 1.859 ( 0.000 1.348 0.000) 1.348 1.879 ( 0.000 4.818 0.000) 4.818 1.908 ( 0.000 2.914 0.000) 2.914 1.994 ( 0.000 0.376 0.000) 0.376 2.095 ( 0.000 -2.218 0.000) 2.218 2.235 ( 0.000 -3.652 0.000) 3.652 2.250 ( 0.000 10.959 0.000) 10.959 2.261 ( 0.000 6.523 0.000) 6.523 2.390 ( 0.000 4.259 0.000) 4.259 2.404 ( 0.000 1.135 0.000) 1.135 2.461 ( 0.000 -1.678 0.000) 1.678 2.918 ( 0.000 -4.230 0.000) 4.230 2.975 ( 0.000 -6.731 0.000) 6.731 3.105 ( 0.000 -1.737 0.000) 1.737 3.145 ( 0.000 3.409 0.000) 3.409 3.146 ( 0.000 -3.727 0.000) 3.727 3.186 ( 0.000 -1.299 0.000) 1.299 3.192 ( 0.000 2.881 0.000) 2.881 3.215 ( 0.000 1.578 0.000) 1.578 3.260 ( 0.000 -9.330 0.000) 9.330 3.275 ( 0.000 4.482 0.000) 4.482 3.340 ( 0.000 4.415 0.000) 4.415 3.644 ( 0.000 1.680 0.000) 1.680 3.722 ( 0.000 0.262 0.000) 0.262 3.856 ( 0.000 -0.872 0.000) 0.872 3.965 ( 0.000 -5.163 0.000) 5.163 4.008 ( 0.000 -1.987 0.000) 1.987 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( -7.493 12.047 0.000) 14.187 0.499 ( 0.346 4.702 0.000) 4.715 0.549 ( 2.617 9.937 0.000) 10.276 0.734 ( -4.175 0.003 0.000) 4.175 0.753 ( 0.361 3.504 0.000) 3.522 0.762 ( -4.655 0.577 0.000) 4.691 0.768 ( 0.770 4.698 0.000) 4.761 0.823 ( 2.063 3.522 0.000) 4.081 0.854 ( -0.309 1.504 0.000) 1.536 0.882 ( -2.376 -0.519 0.000) 2.432 0.963 ( -2.838 1.017 0.000) 3.014 0.970 ( 1.091 1.995 0.000) 2.274 1.036 ( 3.210 8.442 0.000) 9.032 1.059 ( 2.534 2.192 0.000) 3.351 1.099 ( 4.193 1.864 0.000) 4.589 1.122 ( 3.545 1.223 0.000) 3.750 1.174 ( -0.695 1.028 0.000) 1.241 1.222 ( 0.262 4.579 0.000) 4.586 1.244 ( -3.125 5.250 0.000) 6.109 1.293 ( -5.505 -0.716 0.000) 5.551 1.378 ( -0.104 5.042 0.000) 5.043 1.448 ( 3.703 1.637 0.000) 4.049 1.503 ( 0.288 3.745 0.000) 3.756 1.517 ( -1.142 1.160 0.000) 1.628 1.558 ( 1.402 3.948 0.000) 4.189 1.613 ( 4.726 2.877 0.000) 5.533 1.624 ( 4.468 -0.257 0.000) 4.476 1.646 ( 0.516 1.189 0.000) 1.296 1.693 ( 1.943 3.982 0.000) 4.431 1.699 ( -0.630 1.124 0.000) 1.289 1.743 ( 0.011 1.061 0.000) 1.061 1.815 ( 0.971 -0.607 0.000) 1.145 1.830 ( -1.253 1.357 0.000) 1.847 1.858 ( -1.559 3.805 0.000) 4.112 1.886 ( 2.213 -0.230 0.000) 2.225 1.960 ( 1.554 0.214 0.000) 1.569 2.011 ( 3.027 0.612 0.000) 3.088 2.097 ( 0.167 0.039 0.000) 0.171 2.197 ( -4.546 11.021 0.000) 11.922 2.201 ( -2.787 -3.640 0.000) 4.585 2.264 ( 0.613 5.625 0.000) 5.658 2.351 ( -0.109 1.184 0.000) 1.189 2.452 ( 0.294 3.105 0.000) 3.119 2.455 ( -0.817 -1.510 0.000) 1.717 2.943 ( 2.454 -4.153 0.000) 4.823 2.979 ( 0.399 -5.628 0.000) 5.642 3.088 ( -1.685 0.152 0.000) 1.691 3.110 ( -3.896 -3.545 0.000) 5.267 3.123 ( -1.235 3.157 0.000) 3.389 3.146 ( -1.262 -1.440 0.000) 1.915 3.182 ( -2.457 1.322 0.000) 2.790 3.205 ( 1.053 -4.798 0.000) 4.912 3.261 ( -0.315 3.290 0.000) 3.305 3.326 ( 3.393 -1.496 0.000) 3.708 3.379 ( 2.654 4.713 0.000) 5.409 3.574 ( -5.505 -0.268 0.000) 5.511 3.732 ( 0.927 0.047 0.000) 0.928 3.832 ( -1.706 -1.409 0.000) 2.212 3.993 ( 1.507 -3.628 0.000) 3.929 4.008 ( -0.017 -2.062 0.000) 2.062 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 5.570 4.788 0.000) 7.345 0.534 ( 3.052 3.789 0.000) 4.865 0.554 ( -7.308 0.305 0.000) 7.315 0.612 ( -4.177 4.076 0.000) 5.837 0.682 ( -0.688 0.324 0.000) 0.760 0.724 ( -2.484 3.204 0.000) 4.054 0.790 ( 1.254 2.773 0.000) 3.043 0.827 ( -2.357 1.909 0.000) 3.033 0.868 ( 0.553 2.730 0.000) 2.786 0.868 ( 1.233 2.728 0.000) 2.993 0.953 ( 2.205 2.575 0.000) 3.391 1.007 ( -0.353 2.202 0.000) 2.230 1.030 ( 0.586 3.617 0.000) 3.664 1.089 ( -0.849 2.789 0.000) 2.915 1.121 ( -0.730 1.176 0.000) 1.384 1.166 ( -3.318 2.808 0.000) 4.347 1.178 ( 1.869 -0.785 0.000) 2.027 1.195 ( 1.870 1.477 0.000) 2.383 1.232 ( -0.230 1.724 0.000) 1.740 1.248 ( 0.203 4.274 0.000) 4.279 1.426 ( 3.000 6.827 0.000) 7.457 1.466 ( -1.586 0.613 0.000) 1.700 1.519 ( 1.703 4.683 0.000) 4.983 1.534 ( 1.311 4.476 0.000) 4.664 1.593 ( 2.321 1.735 0.000) 2.898 1.653 ( -1.467 0.474 0.000) 1.542 1.667 ( -0.209 -0.218 0.000) 0.302 1.679 ( 0.569 0.250 0.000) 0.621 1.693 ( 2.890 9.068 0.000) 9.517 1.736 ( -0.749 8.545 0.000) 8.578 1.744 ( 2.331 0.985 0.000) 2.530 1.798 ( -2.637 1.362 0.000) 2.968 1.834 ( 1.543 0.001 0.000) 1.543 1.850 ( 0.489 1.597 0.000) 1.670 1.925 ( 1.314 -0.108 0.000) 1.318 1.952 ( -1.355 0.513 0.000) 1.449 2.076 ( 1.019 0.681 0.000) 1.226 2.091 ( -1.068 4.933 0.000) 5.047 2.132 ( -0.023 5.763 0.000) 5.763 2.154 ( -1.301 -3.639 0.000) 3.865 2.299 ( 2.949 3.198 0.000) 4.350 2.355 ( -0.903 -0.383 0.000) 0.981 2.419 ( -1.809 3.601 0.000) 4.030 2.427 ( -1.606 -0.291 0.000) 1.632 2.987 ( 0.358 -1.236 0.000) 1.286 2.990 ( 0.899 -0.680 0.000) 1.127 3.059 ( -0.399 -6.895 0.000) 6.906 3.064 ( -0.442 -3.171 0.000) 3.202 3.101 ( -0.602 1.639 0.000) 1.746 3.113 ( -1.756 0.486 0.000) 1.822 3.155 ( 0.365 0.533 0.000) 0.646 3.189 ( -2.191 -3.150 0.000) 3.837 3.302 ( 3.747 0.844 0.000) 3.841 3.360 ( -0.670 2.314 0.000) 2.409 3.425 ( 1.805 2.053 0.000) 2.733 3.471 ( -3.795 -2.702 0.000) 4.658 3.758 ( 1.635 -0.505 0.000) 1.711 3.795 ( -1.922 -1.095 0.000) 2.212 4.008 ( 0.151 -2.345 0.000) 2.350 4.009 ( 0.119 -2.271 0.000) 2.274 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.000 4.926 0.000) 4.926 0.645 ( 0.000 3.810 0.000) 3.810 0.703 ( 0.000 4.808 0.000) 4.808 0.761 ( 0.000 -6.390 0.000) 6.390 0.795 ( 0.000 -0.293 0.000) 0.293 0.818 ( 0.000 4.906 0.000) 4.906 0.853 ( 0.000 -1.558 0.000) 1.558 0.887 ( 0.000 5.996 0.000) 5.996 0.913 ( 0.000 2.394 0.000) 2.394 0.951 ( 0.000 1.416 0.000) 1.416 0.980 ( 0.000 -0.294 0.000) 0.294 1.064 ( 0.000 8.940 0.000) 8.940 1.067 ( 0.000 -1.043 0.000) 1.043 1.096 ( 0.000 2.854 0.000) 2.854 1.097 ( 0.000 4.071 0.000) 4.071 1.155 ( 0.000 5.769 0.000) 5.769 1.250 ( 0.000 4.445 0.000) 4.445 1.331 ( 0.000 5.094 0.000) 5.094 1.361 ( 0.000 -3.926 0.000) 3.926 1.365 ( 0.000 -0.920 0.000) 0.920 1.436 ( 0.000 2.681 0.000) 2.681 1.450 ( 0.000 -1.761 0.000) 1.761 1.461 ( 0.000 1.450 0.000) 1.450 1.483 ( 0.000 5.235 0.000) 5.235 1.619 ( 0.000 2.354 0.000) 2.354 1.629 ( 0.000 5.575 0.000) 5.575 1.664 ( 0.000 5.221 0.000) 5.221 1.688 ( 0.000 0.146 0.000) 0.146 1.714 ( 0.000 0.142 0.000) 0.142 1.717 ( 0.000 -4.044 0.000) 4.044 1.726 ( 0.000 1.337 0.000) 1.337 1.795 ( 0.000 4.740 0.000) 4.740 1.893 ( 0.000 1.890 0.000) 1.890 1.936 ( 0.000 7.672 0.000) 7.672 1.937 ( 0.000 -0.183 0.000) 0.183 1.993 ( 0.000 1.846 0.000) 1.846 2.025 ( 0.000 -3.034 0.000) 3.034 2.069 ( 0.000 6.104 0.000) 6.104 2.161 ( 0.000 0.244 0.000) 0.244 2.395 ( 0.000 1.436 0.000) 1.436 2.403 ( 0.000 -5.165 0.000) 5.165 2.417 ( 0.000 5.258 0.000) 5.258 2.417 ( 0.000 -1.662 0.000) 1.662 2.464 ( 0.000 4.894 0.000) 4.894 2.843 ( 0.000 -2.190 0.000) 2.190 2.852 ( 0.000 -3.522 0.000) 3.522 3.031 ( 0.000 -7.818 0.000) 7.818 3.034 ( 0.000 -7.046 0.000) 7.046 3.080 ( 0.000 -2.054 0.000) 2.054 3.100 ( 0.000 -4.181 0.000) 4.181 3.192 ( 0.000 -0.476 0.000) 0.476 3.211 ( 0.000 2.468 0.000) 2.468 3.319 ( 0.000 5.592 0.000) 5.592 3.383 ( 0.000 5.658 0.000) 5.658 3.490 ( 0.000 6.489 0.000) 6.489 3.665 ( 0.000 0.124 0.000) 0.124 3.732 ( 0.000 0.677 0.000) 0.677 3.842 ( 0.000 -0.330 0.000) 0.330 3.882 ( 0.000 -2.744 0.000) 2.744 3.967 ( 0.000 -1.999 0.000) 1.999 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -1.984 5.065 0.000) 5.439 0.617 ( -2.538 5.396 0.000) 5.963 0.691 ( -5.216 -1.064 0.000) 5.324 0.700 ( -2.935 -3.464 0.000) 4.540 0.756 ( -0.798 4.269 0.000) 4.343 0.840 ( 0.682 4.088 0.000) 4.145 0.859 ( 0.082 -0.475 0.000) 0.482 0.879 ( -0.913 5.634 0.000) 5.707 0.914 ( 0.301 2.811 0.000) 2.827 0.925 ( -2.345 5.699 0.000) 6.163 0.990 ( 0.298 0.901 0.000) 0.949 0.991 ( -0.036 0.492 0.000) 0.494 1.112 ( 1.810 2.758 0.000) 3.299 1.120 ( 0.965 1.171 0.000) 1.517 1.140 ( 3.491 1.294 0.000) 3.723 1.179 ( 0.195 4.259 0.000) 4.263 1.228 ( -2.172 4.463 0.000) 4.963 1.285 ( -2.870 -0.100 0.000) 2.872 1.293 ( -2.638 3.480 0.000) 4.367 1.364 ( -2.691 4.673 0.000) 5.392 1.427 ( 2.608 -2.148 0.000) 3.379 1.488 ( 2.026 2.139 0.000) 2.946 1.499 ( 4.009 -1.416 0.000) 4.251 1.570 ( 3.398 2.397 0.000) 4.158 1.639 ( -0.259 5.216 0.000) 5.222 1.651 ( -0.678 -4.029 0.000) 4.086 1.671 ( 1.857 4.264 0.000) 4.651 1.676 ( -0.868 1.090 0.000) 1.394 1.698 ( -1.700 0.107 0.000) 1.703 1.711 ( 4.492 2.719 0.000) 5.251 1.754 ( 1.685 -1.637 0.000) 2.349 1.835 ( 2.381 3.582 0.000) 4.301 1.878 ( 0.556 4.093 0.000) 4.130 1.952 ( 1.507 6.370 0.000) 6.546 1.966 ( 1.391 0.399 0.000) 1.448 1.997 ( 0.153 3.053 0.000) 3.057 2.044 ( 1.474 -1.841 0.000) 2.358 2.078 ( 1.052 4.651 0.000) 4.768 2.157 ( -0.328 0.558 0.000) 0.647 2.298 ( -4.994 -4.030 0.000) 6.417 2.335 ( -4.486 0.143 0.000) 4.488 2.401 ( -3.750 4.292 0.000) 5.700 2.480 ( 2.390 -0.383 0.000) 2.421 2.506 ( 3.785 4.114 0.000) 5.590 2.840 ( -0.191 -4.511 0.000) 4.515 2.845 ( -0.564 -5.588 0.000) 5.617 3.000 ( -1.903 -4.804 0.000) 5.167 3.034 ( -0.199 -5.953 0.000) 5.957 3.075 ( -0.457 -1.807 0.000) 1.864 3.092 ( -0.449 -2.935 0.000) 2.969 3.200 ( -0.191 0.329 0.000) 0.380 3.200 ( -1.042 2.987 0.000) 3.163 3.351 ( -1.628 5.058 0.000) 5.313 3.368 ( 4.164 4.156 0.000) 5.883 3.525 ( 1.993 6.336 0.000) 6.643 3.588 ( -6.210 1.070 0.000) 6.301 3.737 ( 0.538 0.515 0.000) 0.744 3.805 ( -1.614 -1.028 0.000) 1.914 3.934 ( 2.416 -2.110 0.000) 3.208 3.963 ( -0.308 -2.243 0.000) 2.264 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( -2.165 7.496 0.000) 7.803 0.558 ( -5.081 1.773 0.000) 5.381 0.596 ( 0.938 2.384 0.000) 2.562 0.642 ( -3.262 -1.523 0.000) 3.600 0.772 ( 1.792 6.001 0.000) 6.263 0.814 ( -2.190 4.621 0.000) 5.113 0.855 ( -0.395 0.406 0.000) 0.567 0.856 ( -0.759 3.184 0.000) 3.274 0.925 ( 0.816 2.345 0.000) 2.483 0.926 ( 0.604 2.451 0.000) 2.524 1.000 ( 1.076 2.469 0.000) 2.694 1.015 ( 0.738 0.683 0.000) 1.005 1.115 ( -0.872 3.635 0.000) 3.738 1.133 ( -1.548 2.674 0.000) 3.090 1.169 ( 0.735 0.817 0.000) 1.099 1.179 ( 1.389 2.790 0.000) 3.117 1.224 ( -0.131 1.460 0.000) 1.466 1.255 ( -2.117 4.212 0.000) 4.714 1.258 ( 2.270 0.734 0.000) 2.386 1.316 ( -2.450 2.356 0.000) 3.399 1.484 ( 2.925 1.444 0.000) 3.262 1.518 ( 0.291 1.576 0.000) 1.603 1.576 ( 2.946 -0.378 0.000) 2.970 1.598 ( 0.015 0.841 0.000) 0.841 1.617 ( -1.284 1.590 0.000) 2.044 1.617 ( -1.663 -3.284 0.000) 3.681 1.663 ( -0.210 0.313 0.000) 0.377 1.666 ( -0.519 0.487 0.000) 0.712 1.732 ( 2.024 -0.052 0.000) 2.025 1.754 ( -0.323 -2.039 0.000) 2.064 1.849 ( 5.183 3.403 0.000) 6.201 1.867 ( 2.004 1.898 0.000) 2.760 1.932 ( 2.579 6.904 0.000) 7.370 1.978 ( -2.107 6.392 0.000) 6.731 1.980 ( 0.549 2.374 0.000) 2.436 1.983 ( 0.926 5.215 0.000) 5.297 2.072 ( 1.066 -1.214 0.000) 1.616 2.098 ( -0.078 3.143 0.000) 3.144 2.164 ( 1.941 1.963 0.000) 2.760 2.231 ( -4.972 1.946 0.000) 5.339 2.237 ( -0.441 -7.174 0.000) 7.188 2.296 ( -5.435 -4.387 0.000) 6.985 2.534 ( 2.325 4.977 0.000) 5.493 2.554 ( 0.716 6.756 0.000) 6.793 2.838 ( -0.004 -9.584 0.000) 9.584 2.839 ( 0.045 -9.648 0.000) 9.648 2.984 ( 0.474 -0.535 0.000) 0.714 3.013 ( -1.846 -1.873 0.000) 2.630 3.070 ( 0.187 -2.191 0.000) 2.199 3.081 ( -0.660 -2.421 0.000) 2.510 3.182 ( -0.371 2.805 0.000) 2.829 3.187 ( -0.705 2.032 0.000) 2.151 3.351 ( 1.893 3.698 0.000) 4.154 3.414 ( -2.459 3.112 0.000) 3.967 3.502 ( 0.748 3.301 0.000) 3.385 3.539 ( -0.921 5.420 0.000) 5.497 3.753 ( 1.048 0.123 0.000) 1.056 3.777 ( -1.276 -0.501 0.000) 1.371 3.960 ( 0.077 -2.424 0.000) 2.425 3.960 ( 0.345 -2.203 0.000) 2.230 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 -7.154 0.000) 7.154 0.654 ( 0.000 -6.256 0.000) 6.256 0.696 ( 0.000 3.151 0.000) 3.151 0.705 ( 0.000 2.150 0.000) 2.150 0.812 ( 0.000 0.847 0.000) 0.847 0.890 ( 0.000 2.089 0.000) 2.089 0.895 ( 0.000 1.122 0.000) 1.122 0.951 ( 0.000 0.443 0.000) 0.443 0.960 ( 0.000 -1.706 0.000) 1.706 0.973 ( 0.000 -0.700 0.000) 0.700 0.989 ( 0.000 4.272 0.000) 4.272 1.062 ( 0.000 3.671 0.000) 3.671 1.108 ( 0.000 -1.383 0.000) 1.383 1.157 ( 0.000 2.653 0.000) 2.653 1.211 ( 0.000 3.597 0.000) 3.597 1.218 ( 0.000 0.535 0.000) 0.535 1.315 ( 0.000 -2.718 0.000) 2.718 1.323 ( 0.000 3.232 0.000) 3.232 1.402 ( 0.000 5.588 0.000) 5.588 1.434 ( 0.000 -0.701 0.000) 0.701 1.439 ( 0.000 0.589 0.000) 0.589 1.441 ( 0.000 5.939 0.000) 5.939 1.507 ( 0.000 2.820 0.000) 2.820 1.587 ( 0.000 2.439 0.000) 2.439 1.601 ( 0.000 -2.983 0.000) 2.983 1.626 ( 0.000 -1.560 0.000) 1.560 1.729 ( 0.000 0.595 0.000) 0.595 1.736 ( 0.000 4.027 0.000) 4.027 1.753 ( 0.000 3.251 0.000) 3.251 1.762 ( 0.000 3.593 0.000) 3.593 1.827 ( 0.000 6.811 0.000) 6.811 1.877 ( 0.000 3.668 0.000) 3.668 1.938 ( 0.000 0.772 0.000) 0.772 1.941 ( 0.000 2.710 0.000) 2.710 1.953 ( 0.000 -1.572 0.000) 1.572 1.970 ( 0.000 -1.811 0.000) 1.811 2.098 ( 0.000 5.571 0.000) 5.571 2.160 ( 0.000 1.031 0.000) 1.031 2.211 ( 0.000 2.101 0.000) 2.101 2.248 ( 0.000 -8.211 0.000) 8.211 2.364 ( 0.000 -1.519 0.000) 1.519 2.381 ( 0.000 -3.023 0.000) 3.023 2.431 ( 0.000 -4.295 0.000) 4.295 2.475 ( 0.000 -3.962 0.000) 3.962 2.840 ( 0.000 1.683 0.000) 1.683 2.844 ( 0.000 1.999 0.000) 1.999 2.932 ( 0.000 -0.785 0.000) 0.785 2.938 ( 0.000 -1.154 0.000) 1.154 3.047 ( 0.000 -1.179 0.000) 1.179 3.064 ( 0.000 0.392 0.000) 0.392 3.174 ( 0.000 -1.490 0.000) 1.490 3.231 ( 0.000 -0.638 0.000) 0.638 3.431 ( 0.000 5.090 0.000) 5.090 3.503 ( 0.000 5.507 0.000) 5.507 3.589 ( 0.000 3.105 0.000) 3.105 3.648 ( 0.000 -1.637 0.000) 1.637 3.753 ( 0.000 1.462 0.000) 1.462 3.841 ( 0.000 0.060 0.000) 0.060 3.847 ( 0.000 -0.805 0.000) 0.805 3.921 ( 0.000 -2.511 0.000) 2.511 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -0.546 -4.909 0.000) 4.939 0.634 ( -1.835 -4.330 0.000) 4.703 0.669 ( -2.165 2.990 0.000) 3.691 0.694 ( -1.296 2.336 0.000) 2.671 0.810 ( 0.740 1.183 0.000) 1.395 0.890 ( -0.392 2.079 0.000) 2.115 0.892 ( -0.326 0.593 0.000) 0.677 0.958 ( 0.828 0.272 0.000) 0.872 0.966 ( -0.488 0.186 0.000) 0.522 0.994 ( -1.662 2.165 0.000) 2.730 0.996 ( 2.661 0.126 0.000) 2.664 1.042 ( -0.232 6.240 0.000) 6.244 1.134 ( 2.057 -1.067 0.000) 2.317 1.162 ( -1.192 1.482 0.000) 1.902 1.176 ( 1.890 3.159 0.000) 3.681 1.262 ( 0.794 2.755 0.000) 2.867 1.268 ( -2.578 -1.507 0.000) 2.986 1.337 ( -1.130 4.352 0.000) 4.496 1.369 ( -4.566 4.412 0.000) 6.350 1.405 ( 2.932 0.938 0.000) 3.078 1.432 ( -1.697 1.982 0.000) 2.609 1.483 ( 3.073 0.189 0.000) 3.079 1.501 ( -0.300 1.056 0.000) 1.097 1.586 ( -0.911 -1.877 0.000) 2.086 1.592 ( 0.382 -0.362 0.000) 0.527 1.638 ( 0.032 -2.844 0.000) 2.844 1.714 ( -2.270 2.446 0.000) 3.337 1.726 ( -2.775 2.994 0.000) 4.082 1.740 ( 0.970 1.052 0.000) 1.430 1.800 ( 3.674 3.207 0.000) 4.877 1.802 ( -0.863 5.507 0.000) 5.575 1.870 ( -0.337 0.872 0.000) 0.935 1.945 ( 1.106 -2.829 0.000) 3.037 1.966 ( 2.840 2.365 0.000) 3.696 2.008 ( 3.804 4.422 0.000) 5.833 2.024 ( 3.171 -0.253 0.000) 3.181 2.113 ( 0.576 4.114 0.000) 4.154 2.128 ( -2.550 -1.056 0.000) 2.760 2.172 ( -4.009 -4.530 0.000) 6.049 2.203 ( -1.711 0.877 0.000) 1.923 2.300 ( -4.350 -3.442 0.000) 5.547 2.411 ( -4.817 -1.832 0.000) 5.154 2.439 ( 2.472 -3.192 0.000) 4.037 2.467 ( 2.016 -7.185 0.000) 7.462 2.820 ( -1.104 2.818 0.000) 3.027 2.835 ( -0.339 3.754 0.000) 3.769 2.954 ( 1.546 -0.178 0.000) 1.557 2.960 ( 1.509 -1.003 0.000) 1.812 3.049 ( 0.239 -0.731 0.000) 0.769 3.066 ( 0.158 0.804 0.000) 0.819 3.193 ( 1.350 -1.209 0.000) 1.812 3.230 ( -0.188 -0.187 0.000) 0.266 3.461 ( 2.721 4.358 0.000) 5.137 3.464 ( -2.392 5.566 0.000) 6.058 3.603 ( -3.925 0.134 0.000) 3.927 3.616 ( 1.306 2.338 0.000) 2.678 3.757 ( 0.426 1.548 0.000) 1.606 3.796 ( -1.482 0.313 0.000) 1.515 3.896 ( 1.828 -1.755 0.000) 2.534 3.914 ( -0.549 -2.493 0.000) 2.553 ======================= Grid point 22 (15/36) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 0.850 -0.320 0.000) 0.908 0.616 ( 0.614 -0.113 0.000) 0.624 0.623 ( -2.093 1.877 0.000) 2.812 0.654 ( -2.483 2.463 0.000) 3.498 0.841 ( 2.198 1.898 0.000) 2.904 0.880 ( -0.270 1.821 0.000) 1.840 0.883 ( -0.466 1.078 0.000) 1.174 0.907 ( -4.344 2.253 0.000) 4.893 0.968 ( 0.052 2.270 0.000) 2.271 0.970 ( 0.125 1.391 0.000) 1.396 1.048 ( 2.077 2.009 0.000) 2.890 1.064 ( 0.707 3.747 0.000) 3.813 1.163 ( 1.126 1.077 0.000) 1.558 1.177 ( 1.133 -0.931 0.000) 1.466 1.208 ( 1.035 3.008 0.000) 3.181 1.240 ( -2.256 5.013 0.000) 5.498 1.244 ( 0.793 0.064 0.000) 0.795 1.293 ( -2.958 0.293 0.000) 2.973 1.323 ( 1.150 5.195 0.000) 5.320 1.377 ( -3.306 3.088 0.000) 4.524 1.477 ( 2.421 -2.567 0.000) 3.528 1.496 ( -0.281 -1.759 0.000) 1.782 1.544 ( 3.103 -1.219 0.000) 3.334 1.594 ( 2.137 0.835 0.000) 2.294 1.596 ( -0.614 -2.145 0.000) 2.231 1.632 ( -0.149 -2.678 0.000) 2.682 1.643 ( -3.428 1.815 0.000) 3.878 1.667 ( -3.198 0.320 0.000) 3.214 1.765 ( 1.383 2.180 0.000) 2.582 1.788 ( -0.836 3.794 0.000) 3.886 1.882 ( 3.597 0.390 0.000) 3.618 1.889 ( 1.885 0.234 0.000) 1.900 1.986 ( 2.299 -3.123 0.000) 3.878 2.004 ( 0.533 1.245 0.000) 1.354 2.028 ( -2.754 -3.976 0.000) 4.837 2.052 ( -1.682 0.427 0.000) 1.735 2.079 ( -0.223 -2.862 0.000) 2.870 2.108 ( -0.718 1.492 0.000) 1.656 2.165 ( 4.396 3.939 0.000) 5.903 2.190 ( 0.401 0.250 0.000) 0.472 2.215 ( -2.730 -2.521 0.000) 3.716 2.290 ( -6.539 3.277 0.000) 7.314 2.480 ( 1.130 -7.166 0.000) 7.254 2.489 ( 0.215 -8.865 0.000) 8.868 2.818 ( 0.762 5.248 0.000) 5.303 2.832 ( -0.326 5.711 0.000) 5.720 2.980 ( 0.886 -0.172 0.000) 0.903 2.983 ( 0.606 -0.743 0.000) 0.959 3.057 ( 0.524 0.716 0.000) 0.887 3.067 ( -0.259 1.577 0.000) 1.598 3.212 ( 0.554 0.073 0.000) 0.558 3.222 ( -0.539 0.586 0.000) 0.796 3.443 ( 0.699 4.845 0.000) 4.895 3.488 ( -2.551 3.678 0.000) 4.476 3.559 ( 2.274 1.848 0.000) 2.930 3.613 ( -1.780 1.557 0.000) 2.365 3.768 ( 0.540 1.377 0.000) 1.479 3.778 ( -0.554 0.678 0.000) 0.876 3.909 ( 0.160 -2.494 0.000) 2.499 3.914 ( 0.039 -2.381 0.000) 2.381 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 0.000 -1.938 0.000) 1.938 0.530 ( 0.000 -4.616 0.000) 4.616 0.737 ( 0.000 0.910 0.000) 0.910 0.738 ( 0.000 0.928 0.000) 0.928 0.837 ( 0.000 1.825 0.000) 1.825 0.895 ( 0.000 -3.339 0.000) 3.339 0.897 ( 0.000 0.097 0.000) 0.097 0.905 ( 0.000 -0.037 0.000) 0.037 0.921 ( 0.000 -2.372 0.000) 2.372 0.929 ( 0.000 -1.835 0.000) 1.835 1.099 ( 0.000 5.236 0.000) 5.236 1.125 ( 0.000 2.320 0.000) 2.320 1.164 ( 0.000 4.095 0.000) 4.095 1.169 ( 0.000 -1.488 0.000) 1.488 1.190 ( 0.000 -2.698 0.000) 2.698 1.228 ( 0.000 -1.315 0.000) 1.315 1.321 ( 0.000 2.986 0.000) 2.986 1.367 ( 0.000 -0.079 0.000) 0.079 1.447 ( 0.000 1.975 0.000) 1.975 1.464 ( 0.000 1.570 0.000) 1.570 1.485 ( 0.000 0.801 0.000) 0.801 1.495 ( 0.000 -1.523 0.000) 1.523 1.559 ( 0.000 0.741 0.000) 0.741 1.571 ( 0.000 3.366 0.000) 3.366 1.602 ( 0.000 -1.759 0.000) 1.759 1.608 ( 0.000 -0.291 0.000) 0.291 1.747 ( 0.000 1.842 0.000) 1.842 1.793 ( 0.000 -1.358 0.000) 1.358 1.796 ( 0.000 1.598 0.000) 1.598 1.801 ( 0.000 1.175 0.000) 1.175 1.941 ( 0.000 3.469 0.000) 3.469 1.948 ( 0.000 2.155 0.000) 2.155 1.949 ( 0.000 -0.172 0.000) 0.172 1.952 ( 0.000 0.430 0.000) 0.430 1.991 ( 0.000 4.196 0.000) 4.196 1.994 ( 0.000 2.197 0.000) 2.197 2.126 ( 0.000 -1.536 0.000) 1.536 2.137 ( 0.000 0.619 0.000) 0.619 2.197 ( 0.000 3.328 0.000) 3.328 2.212 ( 0.000 -2.438 0.000) 2.438 2.233 ( 0.000 -9.376 0.000) 9.376 2.289 ( 0.000 -7.068 0.000) 7.068 2.375 ( 0.000 1.523 0.000) 1.523 2.409 ( 0.000 -1.910 0.000) 1.910 2.892 ( 0.000 2.686 0.000) 2.686 2.899 ( 0.000 2.629 0.000) 2.629 2.932 ( 0.000 -0.793 0.000) 0.793 2.936 ( 0.000 -0.593 0.000) 0.593 3.061 ( 0.000 2.548 0.000) 2.548 3.107 ( 0.000 3.609 0.000) 3.609 3.126 ( 0.000 -3.033 0.000) 3.033 3.187 ( 0.000 -3.402 0.000) 3.402 3.527 ( 0.000 4.083 0.000) 4.083 3.595 ( 0.000 3.000 0.000) 3.000 3.600 ( 0.000 -2.933 0.000) 2.933 3.623 ( 0.000 0.194 0.000) 0.194 3.796 ( 0.000 2.756 0.000) 2.756 3.840 ( 0.000 -0.004 0.000) 0.004 3.841 ( 0.000 -0.046 0.000) 0.046 3.861 ( 0.000 -3.198 0.000) 3.198 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.20 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 2.187 -1.303 0.000) 2.546 0.545 ( 1.682 -3.355 0.000) 3.753 0.711 ( -2.267 1.231 0.000) 2.579 0.722 ( -1.798 0.335 0.000) 1.829 0.854 ( 1.780 2.978 0.000) 3.470 0.894 ( -0.142 0.341 0.000) 0.369 0.907 ( -0.052 -0.681 0.000) 0.683 0.921 ( -0.027 -2.238 0.000) 2.239 0.930 ( 2.547 -1.047 0.000) 2.754 0.965 ( 3.955 -2.979 0.000) 4.951 1.080 ( -1.646 4.235 0.000) 4.543 1.148 ( 1.596 2.131 0.000) 2.663 1.149 ( -1.963 -1.315 0.000) 2.362 1.174 ( 0.486 4.652 0.000) 4.678 1.191 ( 1.900 -1.658 0.000) 2.521 1.259 ( 1.034 -2.555 0.000) 2.757 1.291 ( -1.889 3.660 0.000) 4.119 1.356 ( -0.662 -1.796 0.000) 1.914 1.431 ( -1.656 2.349 0.000) 2.874 1.465 ( 0.345 3.175 0.000) 3.193 1.484 ( -0.849 -1.801 0.000) 1.991 1.507 ( 2.046 0.486 0.000) 2.103 1.529 ( -3.988 4.378 0.000) 5.922 1.549 ( -0.826 -0.146 0.000) 0.839 1.585 ( -2.012 -0.798 0.000) 2.165 1.595 ( -0.537 -2.254 0.000) 2.317 1.760 ( -3.084 1.530 0.000) 3.443 1.764 ( 1.479 2.112 0.000) 2.578 1.767 ( -3.608 0.933 0.000) 3.727 1.823 ( 2.737 -2.198 0.000) 3.510 1.886 ( -2.495 2.486 0.000) 3.522 1.895 ( -2.466 1.902 0.000) 3.114 1.926 ( -0.919 1.637 0.000) 1.877 1.980 ( 0.042 -3.046 0.000) 3.047 2.013 ( 0.827 1.938 0.000) 2.107 2.064 ( -3.103 -3.209 0.000) 4.464 2.087 ( 1.780 2.453 0.000) 3.030 2.125 ( 0.036 1.884 0.000) 1.885 2.172 ( -3.259 -6.711 0.000) 7.461 2.172 ( -0.532 0.091 0.000) 0.540 2.226 ( 0.206 1.401 0.000) 1.417 2.306 ( 1.481 -6.654 0.000) 6.817 2.390 ( 0.366 0.304 0.000) 0.476 2.405 ( -1.190 -0.996 0.000) 1.552 2.896 ( 0.624 3.403 0.000) 3.460 2.912 ( 1.046 2.939 0.000) 3.119 2.946 ( 1.087 -1.293 0.000) 1.690 2.952 ( 1.204 -0.830 0.000) 1.462 3.076 ( 1.402 3.050 0.000) 3.357 3.117 ( 0.840 3.786 0.000) 3.878 3.147 ( 1.817 -3.136 0.000) 3.624 3.195 ( 0.597 -3.082 0.000) 3.139 3.540 ( 1.155 3.143 0.000) 3.348 3.568 ( -1.911 4.060 0.000) 4.487 3.589 ( -1.095 -1.546 0.000) 1.895 3.625 ( -0.352 -1.330 0.000) 1.375 3.802 ( 0.417 2.591 0.000) 2.624 3.818 ( -0.923 1.640 0.000) 1.882 3.857 ( 0.467 -1.961 0.000) 2.015 3.859 ( -0.190 -2.777 0.000) 2.783 ======================= Grid point 27 (18/36) ======================= q-point: ( 0.40 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 3.455 0.131 0.000) 3.458 0.600 ( 3.449 -1.440 0.000) 3.738 0.652 ( -3.439 1.102 0.000) 3.611 0.670 ( -3.196 -0.447 0.000) 3.227 0.891 ( 1.531 1.562 0.000) 2.187 0.895 ( 0.190 0.671 0.000) 0.697 0.901 ( -0.334 0.398 0.000) 0.519 0.915 ( -0.704 -0.999 0.000) 1.221 0.996 ( 3.193 2.395 0.000) 3.991 1.043 ( -1.842 4.422 0.000) 4.791 1.058 ( 4.531 -2.015 0.000) 4.959 1.122 ( -1.475 -1.722 0.000) 2.268 1.164 ( 0.312 1.436 0.000) 1.470 1.171 ( -0.558 2.972 0.000) 3.024 1.217 ( 0.603 -2.557 0.000) 2.627 1.248 ( -1.951 -3.017 0.000) 3.593 1.295 ( 2.498 4.525 0.000) 5.169 1.374 ( -4.257 5.076 0.000) 6.625 1.379 ( 3.355 -2.713 0.000) 4.315 1.448 ( -2.933 1.968 0.000) 3.533 1.462 ( -1.341 0.233 0.000) 1.361 1.462 ( -0.863 4.028 0.000) 4.120 1.544 ( 0.372 -0.874 0.000) 0.950 1.547 ( -0.960 -2.889 0.000) 3.044 1.567 ( 3.528 -1.114 0.000) 3.700 1.602 ( 2.393 -1.674 0.000) 2.920 1.664 ( -5.551 0.981 0.000) 5.636 1.683 ( -4.563 0.025 0.000) 4.563 1.811 ( 2.998 2.615 0.000) 3.978 1.856 ( -1.408 2.415 0.000) 2.795 1.877 ( 0.808 -0.795 0.000) 1.134 1.878 ( 2.044 -2.094 0.000) 2.926 1.905 ( -0.943 -0.549 0.000) 1.092 1.952 ( -5.425 -2.646 0.000) 6.036 1.955 ( -0.942 -3.600 0.000) 3.721 1.979 ( -2.731 -3.513 0.000) 4.449 2.131 ( 1.817 2.375 0.000) 2.991 2.146 ( 0.737 1.528 0.000) 1.697 2.166 ( 0.815 -1.495 0.000) 1.703 2.175 ( -0.091 -1.203 0.000) 1.207 2.249 ( 3.269 4.043 0.000) 5.199 2.339 ( -4.537 1.666 0.000) 4.833 2.343 ( 2.016 -5.236 0.000) 5.611 2.381 ( -1.528 -2.659 0.000) 3.067 2.916 ( 1.086 3.542 0.000) 3.705 2.927 ( 0.158 3.125 0.000) 3.129 2.966 ( 0.701 -1.378 0.000) 1.546 2.970 ( 0.378 -1.077 0.000) 1.141 3.111 ( 1.746 3.820 0.000) 4.200 3.130 ( 0.066 3.956 0.000) 3.956 3.184 ( 1.564 -2.703 0.000) 3.123 3.202 ( -0.136 -2.449 0.000) 2.453 3.540 ( -0.413 4.201 0.000) 4.222 3.552 ( -1.040 2.247 0.000) 2.476 3.577 ( 1.181 -0.135 0.000) 1.188 3.606 ( -1.358 -1.969 0.000) 2.392 3.807 ( 0.069 2.249 0.000) 2.250 3.808 ( -0.133 2.123 0.000) 2.127 3.857 ( 0.076 -2.465 0.000) 2.466 3.860 ( -0.113 -2.698 0.000) 2.700 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.217 ( 0.000 0.000 9.113) 9.113 0.260 ( 0.000 0.000 11.919) 11.919 0.347 ( 0.000 0.000 -2.964) 2.964 0.476 ( 0.000 0.000 21.798) 21.798 0.485 ( 0.000 0.000 -9.487) 9.487 0.636 ( 0.000 0.000 -1.632) 1.632 0.639 ( 0.000 0.000 -1.780) 1.780 0.755 ( 0.000 0.000 3.934) 3.934 0.824 ( 0.000 0.000 -2.776) 2.776 0.833 ( 0.000 0.000 1.329) 1.329 0.843 ( 0.000 0.000 -2.758) 2.758 0.869 ( 0.000 0.000 -8.582) 8.582 0.931 ( 0.000 0.000 1.582) 1.582 0.959 ( 0.000 0.000 -1.073) 1.073 1.021 ( 0.000 0.000 -6.249) 6.249 1.040 ( 0.000 0.000 -4.650) 4.650 1.145 ( 0.000 0.000 3.097) 3.097 1.179 ( 0.000 0.000 1.481) 1.481 1.189 ( 0.000 0.000 -0.491) 0.491 1.211 ( 0.000 0.000 -1.270) 1.270 1.391 ( 0.000 0.000 4.309) 4.309 1.430 ( 0.000 0.000 0.333) 0.333 1.490 ( 0.000 0.000 0.942) 0.942 1.512 ( 0.000 0.000 -0.945) 0.945 1.523 ( 0.000 0.000 5.952) 5.952 1.542 ( 0.000 0.000 2.442) 2.442 1.581 ( 0.000 0.000 0.856) 0.856 1.600 ( 0.000 0.000 -0.780) 0.780 1.638 ( 0.000 0.000 -2.082) 2.082 1.642 ( 0.000 0.000 -6.402) 6.402 1.755 ( 0.000 0.000 -0.646) 0.646 1.757 ( 0.000 0.000 -2.131) 2.131 1.835 ( 0.000 0.000 0.670) 0.670 1.848 ( 0.000 0.000 -0.425) 0.425 1.891 ( 0.000 0.000 0.182) 0.182 1.903 ( 0.000 0.000 0.447) 0.447 1.990 ( 0.000 0.000 0.073) 0.073 1.994 ( 0.000 0.000 -0.268) 0.268 2.016 ( 0.000 0.000 2.269) 2.269 2.060 ( 0.000 0.000 -1.315) 1.315 2.300 ( 0.000 0.000 8.706) 8.706 2.412 ( 0.000 0.000 1.205) 1.205 2.524 ( 0.000 0.000 -3.532) 3.532 2.571 ( 0.000 0.000 -5.102) 5.102 2.683 ( 0.000 0.000 0.425) 0.425 2.692 ( 0.000 0.000 -0.433) 0.433 3.045 ( 0.000 0.000 0.501) 0.501 3.053 ( 0.000 0.000 1.994) 1.994 3.056 ( 0.000 0.000 -0.480) 0.480 3.083 ( 0.000 0.000 -0.952) 0.952 3.164 ( 0.000 0.000 1.825) 1.825 3.214 ( 0.000 0.000 -2.267) 2.267 3.252 ( 0.000 0.000 1.344) 1.344 3.292 ( 0.000 0.000 -2.394) 2.394 3.466 ( 0.000 0.000 1.358) 1.358 3.486 ( 0.000 0.000 -0.307) 0.307 3.929 ( 0.000 0.000 4.036) 4.036 4.019 ( 0.000 0.000 -3.870) 3.870 4.152 ( 0.000 0.000 1.068) 1.068 4.172 ( 0.000 0.000 -0.764) 0.764 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 5.376 0.000 6.790) 8.661 0.383 ( 2.880 0.000 -3.660) 4.657 0.390 ( 10.354 0.000 7.170) 12.594 0.549 ( 5.685 0.000 -7.330) 9.276 0.558 ( 3.883 0.000 8.269) 9.135 0.610 ( -1.828 0.000 -1.661) 2.470 0.689 ( 1.491 0.000 0.261) 1.513 0.768 ( 0.951 0.000 3.085) 3.228 0.813 ( 1.809 0.000 -1.170) 2.154 0.820 ( -0.798 0.000 -1.891) 2.053 0.852 ( 0.969 0.000 0.521) 1.100 0.924 ( -0.398 0.000 0.909) 0.992 0.936 ( 5.966 0.000 -5.006) 7.788 0.942 ( -1.456 0.000 -0.743) 1.635 1.043 ( -1.220 0.000 -1.274) 1.764 1.081 ( 1.653 0.000 -4.770) 5.048 1.108 ( 1.347 0.000 1.055) 1.711 1.146 ( -0.581 0.000 -0.800) 0.989 1.166 ( -1.334 0.000 0.987) 1.659 1.187 ( -2.159 0.000 -0.879) 2.331 1.344 ( -0.937 0.000 7.728) 7.785 1.433 ( -2.953 0.000 2.154) 3.655 1.485 ( -2.431 0.000 2.421) 3.431 1.496 ( 0.462 0.000 0.593) 0.752 1.512 ( -0.024 0.000 -0.864) 0.864 1.571 ( -3.893 0.000 1.517) 4.179 1.573 ( -0.534 0.000 1.346) 1.448 1.599 ( -0.259 0.000 -0.908) 0.944 1.620 ( -2.688 0.000 -5.274) 5.920 1.643 ( 0.148 0.000 -3.019) 3.022 1.726 ( 1.586 0.000 -0.410) 1.638 1.747 ( -0.951 0.000 -2.108) 2.313 1.794 ( -3.250 0.000 0.547) 3.296 1.807 ( -3.412 0.000 -0.580) 3.461 1.890 ( 0.752 0.000 2.680) 2.784 1.975 ( 0.857 0.000 -5.036) 5.109 1.994 ( 0.411 0.000 0.363) 0.548 1.994 ( -0.189 0.000 2.175) 2.184 2.002 ( 0.537 0.000 -0.374) 0.654 2.040 ( -1.644 0.000 -1.509) 2.232 2.327 ( 2.791 0.000 7.375) 7.886 2.470 ( 3.959 0.000 -1.774) 4.338 2.512 ( 1.028 0.000 0.400) 1.103 2.596 ( -1.845 0.000 -2.237) 2.900 2.737 ( 4.827 0.000 0.206) 4.832 2.742 ( 4.437 0.000 -0.221) 4.443 3.021 ( -2.366 0.000 0.459) 2.410 3.031 ( -2.457 0.000 -0.442) 2.496 3.078 ( 1.706 0.000 0.521) 1.784 3.111 ( 1.623 0.000 -2.451) 2.940 3.164 ( 0.799 0.000 2.296) 2.431 3.207 ( -0.929 0.000 -1.083) 1.427 3.254 ( -0.229 0.000 0.885) 0.914 3.325 ( 2.895 0.000 -7.140) 7.705 3.486 ( 0.965 0.000 0.731) 1.211 3.521 ( 3.048 0.000 -2.195) 3.756 3.924 ( -0.346 0.000 4.608) 4.621 4.015 ( -0.696 0.000 -2.925) 3.006 4.055 ( -5.890 0.000 6.308) 8.631 4.121 ( -3.055 0.000 -0.948) 3.199 ======================= Grid point 57 (21/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 5.575 0.000 2.224) 6.002 0.431 ( 0.801 0.000 0.463) 0.925 0.556 ( -0.268 0.000 -5.676) 5.683 0.590 ( -2.324 0.000 -7.105) 7.476 0.604 ( 9.736 0.000 3.051) 10.202 0.676 ( 5.736 0.000 -3.335) 6.635 0.719 ( 2.966 0.000 3.644) 4.699 0.759 ( -3.560 0.000 1.009) 3.700 0.774 ( -3.263 0.000 -0.440) 3.293 0.782 ( -2.885 0.000 -2.156) 3.602 0.920 ( -0.067 0.000 0.152) 0.166 0.924 ( 0.094 0.000 -0.118) 0.151 0.972 ( 2.106 0.000 3.549) 4.127 1.002 ( -1.214 0.000 0.573) 1.343 1.068 ( 8.361 0.000 4.403) 9.449 1.110 ( 4.926 0.000 1.877) 5.271 1.132 ( -1.427 0.000 0.169) 1.437 1.138 ( -2.035 0.000 -0.319) 2.060 1.185 ( 3.124 0.000 -0.835) 3.233 1.203 ( 3.528 0.000 -1.503) 3.835 1.290 ( -4.556 0.000 4.792) 6.612 1.347 ( -7.199 0.000 1.829) 7.428 1.387 ( -3.183 0.000 -2.528) 4.065 1.452 ( -5.878 0.000 -3.802) 7.001 1.504 ( 0.266 0.000 -0.456) 0.528 1.509 ( -0.255 0.000 -0.804) 0.844 1.571 ( 0.443 0.000 1.632) 1.691 1.587 ( -0.877 0.000 0.160) 0.891 1.596 ( 2.730 0.000 3.088) 4.122 1.677 ( -1.963 0.000 1.290) 2.349 1.708 ( 0.801 0.000 -5.143) 5.205 1.740 ( -1.431 0.000 -0.019) 1.431 1.746 ( -1.942 0.000 -0.462) 1.996 1.749 ( -0.885 0.000 -3.432) 3.545 1.913 ( 1.474 0.000 2.186) 2.637 1.944 ( -1.536 0.000 0.928) 1.795 2.004 ( 0.463 0.000 0.222) 0.514 2.006 ( -0.007 0.000 -2.743) 2.743 2.009 ( 0.038 0.000 -0.198) 0.201 2.013 ( -0.722 0.000 -2.405) 2.511 2.408 ( 4.909 0.000 6.272) 7.965 2.512 ( -4.936 0.000 3.948) 6.321 2.526 ( 1.631 0.000 -4.102) 4.414 2.542 ( 0.567 0.000 0.776) 0.961 2.848 ( 5.556 0.000 0.108) 5.557 2.851 ( 5.869 0.000 -0.114) 5.870 2.951 ( -4.427 0.000 0.333) 4.439 2.959 ( -4.614 0.000 -0.325) 4.625 3.112 ( 1.610 0.000 0.667) 1.743 3.131 ( 0.168 0.000 -0.707) 0.727 3.178 ( -0.032 0.000 -0.280) 0.282 3.184 ( -0.877 0.000 -0.800) 1.187 3.276 ( 2.758 0.000 2.358) 3.629 3.335 ( -2.039 0.000 -1.787) 2.712 3.526 ( 2.537 0.000 -4.490) 5.157 3.556 ( 0.023 0.000 -5.350) 5.350 3.926 ( 0.711 0.000 5.880) 5.922 3.957 ( -2.561 0.000 6.869) 7.331 4.030 ( 0.780 0.000 -2.769) 2.877 4.062 ( -2.426 0.000 -2.448) 3.447 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( 0.000 7.094 6.800) 9.827 0.350 ( 0.000 9.511 3.509) 10.137 0.412 ( 0.000 4.997 -0.079) 4.998 0.512 ( 0.000 2.781 -9.553) 9.950 0.671 ( 0.000 12.556 13.746) 18.617 0.672 ( 0.000 3.413 -1.089) 3.583 0.688 ( 0.000 5.207 -2.333) 5.706 0.804 ( 0.000 3.630 3.940) 5.358 0.827 ( 0.000 1.647 1.481) 2.215 0.841 ( 0.000 -0.317 -0.051) 0.321 0.875 ( 0.000 3.031 -2.255) 3.778 0.898 ( 0.000 3.035 -3.540) 4.663 0.970 ( 0.000 1.271 -1.505) 1.970 0.985 ( 0.000 2.934 -1.943) 3.519 1.049 ( 0.000 2.274 -2.196) 3.161 1.077 ( 0.000 1.547 -3.209) 3.563 1.134 ( 0.000 2.383 0.058) 2.384 1.171 ( 0.000 -1.310 -0.805) 1.537 1.245 ( 0.000 -3.075 3.082) 4.354 1.251 ( 0.000 3.232 0.238) 3.241 1.314 ( 0.000 6.518 0.608) 6.546 1.348 ( 0.000 0.984 -0.866) 1.311 1.519 ( 0.000 0.667 3.612) 3.673 1.526 ( 0.000 0.588 5.466) 5.498 1.556 ( 0.000 -0.822 -0.579) 1.005 1.556 ( 0.000 -0.425 0.063) 0.430 1.584 ( 0.000 -0.971 0.703) 1.198 1.604 ( 0.000 -1.555 -1.158) 1.939 1.629 ( 0.000 -0.359 -0.640) 0.733 1.654 ( 0.000 0.461 -2.946) 2.982 1.687 ( 0.000 -0.270 -2.239) 2.255 1.730 ( 0.000 2.401 -3.345) 4.118 1.868 ( 0.000 0.077 0.080) 0.111 1.871 ( 0.000 -0.287 0.946) 0.989 1.902 ( 0.000 -3.701 2.577) 4.510 1.942 ( 0.000 -0.328 -0.971) 1.025 1.997 ( 0.000 2.115 -0.094) 2.117 2.003 ( 0.000 8.659 -0.468) 8.672 2.088 ( 0.000 3.975 0.353) 3.991 2.089 ( 0.000 2.975 0.392) 3.001 2.347 ( 0.000 2.716 6.098) 6.675 2.374 ( 0.000 -1.247 -0.179) 1.260 2.391 ( 0.000 -5.757 -0.966) 5.838 2.469 ( 0.000 -0.708 -4.368) 4.425 2.957 ( 0.000 10.468 0.325) 10.473 3.017 ( 0.000 5.745 -4.565) 7.338 3.040 ( 0.000 2.467 2.519) 3.526 3.086 ( 0.000 3.578 -0.116) 3.580 3.103 ( 0.000 3.812 -0.188) 3.817 3.113 ( 0.000 5.883 -4.574) 7.452 3.150 ( 0.000 -1.112 1.542) 1.901 3.202 ( 0.000 -0.058 -2.871) 2.871 3.238 ( 0.000 -1.112 1.102) 1.566 3.284 ( 0.000 0.685 -4.701) 4.751 3.417 ( 0.000 -4.482 1.181) 4.635 3.435 ( 0.000 -4.284 -0.495) 4.312 3.915 ( 0.000 -1.463 3.746) 4.021 3.998 ( 0.000 -1.973 -3.716) 4.208 4.029 ( 0.000 -8.245 7.052) 10.850 4.087 ( 0.000 -5.114 -0.253) 5.120 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.20 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 1.675 3.302 7.659) 8.507 0.369 ( 2.329 3.939 0.718) 4.632 0.449 ( 3.759 5.039 3.175) 7.043 0.580 ( 4.700 2.795 -7.316) 9.134 0.645 ( -3.108 3.988 -2.394) 5.594 0.659 ( -0.406 3.131 -2.602) 4.091 0.749 ( 1.026 4.219 4.317) 6.122 0.800 ( 0.330 2.841 2.750) 3.968 0.826 ( -1.041 0.429 -1.979) 2.277 0.848 ( -0.940 2.340 -1.776) 3.085 0.892 ( 5.825 5.901 3.226) 8.896 0.939 ( 2.459 1.749 0.125) 3.020 0.960 ( -0.675 1.810 0.164) 1.938 0.997 ( 0.422 2.774 -2.249) 3.596 1.063 ( 1.469 3.596 0.971) 4.004 1.081 ( -0.628 -0.528 1.812) 1.990 1.140 ( -0.096 0.900 -1.003) 1.351 1.154 ( 2.731 4.750 -3.995) 6.781 1.253 ( -0.517 0.381 1.438) 1.575 1.260 ( -1.217 4.479 -0.376) 4.657 1.282 ( -1.781 2.284 2.904) 4.101 1.344 ( -0.197 -3.141 -1.606) 3.533 1.492 ( -3.694 0.727 1.176) 3.944 1.503 ( -0.395 1.525 1.378) 2.094 1.525 ( -0.753 -0.044 3.042) 3.134 1.571 ( 1.120 1.299 0.704) 1.854 1.600 ( -0.330 0.701 -1.881) 2.034 1.609 ( 0.190 1.303 1.248) 1.814 1.647 ( 0.750 1.646 -2.961) 3.470 1.661 ( -0.500 0.774 -4.583) 4.675 1.698 ( 2.105 -0.174 0.992) 2.334 1.720 ( -0.379 0.841 -1.918) 2.128 1.852 ( -0.105 -0.250 1.329) 1.356 1.868 ( -2.094 0.424 -0.043) 2.136 1.933 ( 0.172 1.390 0.755) 1.591 1.956 ( -0.254 0.954 -0.458) 1.088 1.990 ( 1.081 4.526 0.018) 4.654 2.005 ( 0.026 1.553 -0.957) 1.824 2.078 ( 0.141 3.100 1.462) 3.430 2.094 ( 0.349 5.055 -0.136) 5.069 2.343 ( -0.137 2.646 4.859) 5.535 2.387 ( 1.357 -5.745 1.074) 6.000 2.404 ( 0.381 -5.671 -0.940) 5.761 2.464 ( 0.524 -2.517 -4.552) 5.228 2.948 ( -0.057 9.550 1.375) 9.648 2.979 ( -2.695 8.161 0.019) 8.594 3.053 ( 0.296 0.697 -0.123) 0.767 3.073 ( -1.618 4.376 -0.664) 4.713 3.089 ( -0.583 2.811 0.434) 2.903 3.115 ( 0.284 1.372 -2.733) 3.072 3.160 ( 1.438 0.323 1.578) 2.159 3.188 ( -1.099 -1.630 -0.545) 2.040 3.243 ( 0.318 -0.538 1.159) 1.317 3.322 ( 2.008 0.006 -6.960) 7.244 3.444 ( 2.071 -3.653 -0.013) 4.200 3.466 ( 2.536 -4.557 -1.870) 5.540 3.905 ( -0.829 -1.834 4.159) 4.620 3.959 ( -3.573 -5.404 5.033) 8.204 4.011 ( -0.263 -1.991 -0.631) 2.105 4.069 ( -1.744 -4.086 -1.630) 4.732 ======================= Grid point 62 (24/36) ======================= q-point: ( 0.40 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 7.635 0.683 1.812) 7.877 0.448 ( 5.425 0.619 -0.326) 5.470 0.509 ( -0.463 0.475 3.289) 3.356 0.597 ( -4.999 -0.653 -5.107) 7.177 0.614 ( 2.797 2.473 -1.968) 4.220 0.662 ( 1.720 1.881 -4.606) 5.264 0.753 ( -3.379 0.175 2.589) 4.260 0.769 ( -3.118 0.898 -0.247) 3.254 0.801 ( 1.943 2.578 -0.007) 3.229 0.831 ( -0.310 1.448 -1.551) 2.145 0.930 ( -0.690 2.030 1.686) 2.728 0.945 ( -1.649 2.600 0.565) 3.131 1.000 ( 3.310 2.209 1.884) 4.403 1.032 ( 1.423 2.638 -0.038) 2.997 1.084 ( 1.058 2.010 1.203) 2.570 1.104 ( -0.533 2.456 0.142) 2.517 1.169 ( 2.340 0.221 0.288) 2.368 1.186 ( 0.676 -1.201 -0.795) 1.591 1.216 ( -1.338 1.935 0.829) 2.494 1.227 ( -1.052 0.343 0.011) 1.106 1.294 ( 3.587 5.391 3.729) 7.472 1.377 ( 2.784 4.961 -2.479) 6.206 1.408 ( -4.578 3.965 0.833) 6.113 1.452 ( -3.650 5.095 -1.691) 6.492 1.561 ( 2.758 0.494 2.648) 3.856 1.580 ( 0.242 3.834 1.083) 3.991 1.588 ( -0.647 2.811 0.708) 2.970 1.608 ( 0.183 1.879 -1.153) 2.212 1.641 ( -0.506 2.453 -1.854) 3.116 1.675 ( -1.610 0.226 0.840) 1.830 1.693 ( 0.820 0.230 -3.631) 3.730 1.728 ( -0.385 -0.794 -2.086) 2.265 1.836 ( -0.052 4.883 0.448) 4.904 1.854 ( -0.727 6.580 -0.972) 6.691 1.903 ( -0.740 0.157 1.588) 1.759 1.925 ( -2.036 0.068 -0.184) 2.045 1.998 ( 0.007 1.866 0.423) 1.914 2.002 ( -0.350 2.585 0.401) 2.639 2.099 ( 0.807 5.038 -0.713) 5.152 2.104 ( 0.345 5.463 -0.936) 5.553 2.356 ( 1.406 -4.247 2.780) 5.267 2.384 ( -1.171 -8.577 0.987) 8.713 2.442 ( 2.679 -4.559 0.734) 5.338 2.476 ( -0.355 -3.823 -1.395) 4.085 2.946 ( 0.233 4.824 0.868) 4.907 2.956 ( -0.213 4.477 0.037) 4.482 3.028 ( -1.255 6.355 0.439) 6.493 3.037 ( -1.696 6.417 -0.388) 6.649 3.106 ( 1.845 -0.676 0.813) 2.127 3.132 ( 0.747 0.169 -0.987) 1.249 3.159 ( -1.182 -2.224 -0.225) 2.529 3.170 ( -0.832 -0.594 -0.855) 1.333 3.277 ( 2.810 0.577 1.950) 3.469 3.326 ( -1.497 -0.469 -1.710) 2.321 3.490 ( 1.837 -3.325 -3.461) 5.139 3.502 ( 0.695 -4.702 -3.704) 6.026 3.890 ( -0.298 -3.016 5.091) 5.925 3.903 ( -1.660 -4.228 5.883) 7.432 4.014 ( 0.496 -1.398 -2.413) 2.833 4.033 ( -1.486 -2.265 -2.592) 3.749 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 0.000 8.185 0.870) 8.231 0.525 ( 0.000 6.584 -0.940) 6.651 0.535 ( 0.000 7.416 1.333) 7.535 0.605 ( 0.000 5.890 -6.087) 8.470 0.783 ( 0.000 5.955 -0.809) 6.010 0.786 ( 0.000 3.967 0.027) 3.967 0.836 ( 0.000 0.181 2.810) 2.816 0.852 ( 0.000 4.777 0.748) 4.835 0.881 ( 0.000 3.679 1.817) 4.103 0.925 ( 0.000 2.363 -2.592) 3.508 0.953 ( 0.000 1.179 0.670) 1.356 0.974 ( 0.000 6.827 0.915) 6.888 1.005 ( 0.000 -3.404 2.435) 4.186 1.012 ( 0.000 1.195 -0.581) 1.329 1.049 ( 0.000 5.090 0.343) 5.102 1.068 ( 0.000 1.542 -1.284) 2.006 1.218 ( 0.000 1.829 1.734) 2.520 1.229 ( 0.000 3.029 0.309) 3.044 1.281 ( 0.000 9.046 0.834) 9.085 1.323 ( 0.000 6.058 -2.589) 6.588 1.419 ( 0.000 0.285 0.472) 0.551 1.435 ( 0.000 0.326 -1.057) 1.106 1.505 ( 0.000 -1.752 0.821) 1.934 1.510 ( 0.000 -3.084 0.456) 3.118 1.552 ( 0.000 1.640 0.551) 1.730 1.566 ( 0.000 5.371 1.429) 5.558 1.583 ( 0.000 2.034 2.079) 2.909 1.591 ( 0.000 3.220 -2.409) 4.022 1.657 ( 0.000 2.413 -1.291) 2.736 1.666 ( 0.000 0.752 -3.381) 3.464 1.744 ( 0.000 3.811 2.531) 4.575 1.825 ( 0.000 1.955 -4.270) 4.696 1.839 ( 0.000 -0.734 2.040) 2.168 1.871 ( 0.000 -0.566 -0.320) 0.650 1.888 ( 0.000 1.457 1.680) 2.224 1.904 ( 0.000 2.853 -0.281) 2.866 2.004 ( 0.000 -0.937 1.534) 1.798 2.056 ( 0.000 -1.708 -2.956) 3.414 2.233 ( 0.000 2.259 -0.639) 2.348 2.241 ( 0.000 8.213 -0.884) 8.261 2.273 ( 0.000 2.341 2.854) 3.691 2.341 ( 0.000 -0.145 -3.553) 3.555 2.456 ( 0.000 3.599 3.924) 5.325 2.495 ( 0.000 1.721 0.560) 1.809 2.928 ( 0.000 -4.751 1.080) 4.873 2.959 ( 0.000 -6.100 -1.457) 6.272 3.110 ( 0.000 -1.920 0.417) 1.965 3.122 ( 0.000 -1.751 -0.845) 1.944 3.171 ( 0.000 2.137 1.245) 2.473 3.198 ( 0.000 -0.208 0.600) 0.635 3.199 ( 0.000 2.562 -0.412) 2.595 3.216 ( 0.000 0.220 1.710) 1.724 3.242 ( 0.000 -6.362 -1.996) 6.668 3.252 ( 0.000 2.429 -1.659) 2.942 3.359 ( 0.000 4.576 2.038) 5.009 3.453 ( 0.000 6.355 -7.844) 10.095 3.863 ( 0.000 -3.209 4.213) 5.296 3.922 ( 0.000 -2.423 5.473) 5.986 3.934 ( 0.000 -3.963 -2.716) 4.804 3.996 ( 0.000 -2.990 -1.603) 3.393 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.20 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( -4.320 9.302 1.584) 10.378 0.469 ( -1.200 5.381 -1.660) 5.758 0.594 ( 2.948 7.319 2.430) 8.256 0.656 ( 2.467 4.297 -3.801) 6.245 0.729 ( -4.037 3.653 -1.635) 5.685 0.741 ( -3.289 3.742 -1.762) 5.284 0.817 ( -1.604 3.405 1.636) 4.104 0.825 ( -1.468 0.732 1.258) 2.067 0.855 ( -2.045 0.923 0.524) 2.304 0.882 ( -2.316 1.383 -0.866) 2.833 0.969 ( 1.267 1.759 1.573) 2.678 1.017 ( 0.326 1.683 1.272) 2.135 1.032 ( 2.969 1.257 -2.752) 4.239 1.037 ( 1.942 5.341 0.377) 5.695 1.087 ( 3.014 3.343 1.471) 4.735 1.116 ( 3.028 1.239 -1.217) 3.491 1.215 ( -0.739 0.567 1.854) 2.075 1.227 ( -0.724 2.117 0.234) 2.250 1.258 ( -2.648 5.770 1.315) 6.483 1.284 ( -4.586 0.598 -0.958) 4.723 1.381 ( 0.601 5.380 0.517) 5.438 1.407 ( 2.150 4.351 -2.083) 5.281 1.533 ( 0.152 2.592 1.870) 3.200 1.546 ( 1.891 0.769 2.031) 2.879 1.572 ( 0.894 1.870 0.490) 2.130 1.586 ( 2.923 2.443 -2.182) 4.390 1.623 ( 2.114 1.178 -1.454) 2.824 1.649 ( 3.245 2.239 -0.498) 3.974 1.655 ( 1.122 2.279 0.661) 2.625 1.693 ( 2.081 3.094 -2.146) 4.302 1.737 ( -0.565 2.557 1.958) 3.270 1.803 ( -1.634 4.807 -3.632) 6.243 1.830 ( -0.590 -1.760 1.436) 2.347 1.861 ( 0.092 0.634 -0.379) 0.745 1.904 ( 1.570 -0.054 2.149) 2.663 1.947 ( 1.168 0.481 -1.292) 1.807 2.019 ( 2.686 -0.229 1.307) 2.996 2.064 ( 1.121 -0.344 -2.462) 2.727 2.221 ( -1.462 5.964 1.643) 6.356 2.248 ( -0.671 8.197 -0.151) 8.226 2.266 ( 0.158 -0.354 3.429) 3.451 2.347 ( 0.738 -2.473 -2.300) 3.457 2.420 ( -2.776 3.022 0.844) 4.190 2.461 ( -3.325 1.978 -1.385) 4.109 2.951 ( 2.010 -4.643 0.772) 5.118 2.971 ( 0.990 -5.448 -0.866) 5.605 3.089 ( -1.778 -1.245 0.620) 2.257 3.114 ( -1.581 -2.926 -1.161) 3.523 3.130 ( -2.534 2.098 1.306) 3.540 3.149 ( -2.521 0.634 0.470) 2.642 3.176 ( -2.256 0.633 -0.193) 2.351 3.194 ( -0.965 -3.393 -1.102) 3.695 3.264 ( 1.623 2.463 0.925) 3.091 3.304 ( 2.958 -0.261 -2.217) 3.705 3.395 ( 2.567 3.900 1.637) 4.948 3.459 ( 0.249 4.090 -5.184) 6.607 3.846 ( -1.534 -3.315 4.732) 5.978 3.871 ( -2.438 -2.779 2.771) 4.620 3.966 ( 1.020 -2.318 -1.212) 2.808 3.992 ( -0.349 -2.847 -1.894) 3.437 ======================= Grid point 67 (27/36) ======================= q-point: ( 0.40 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 3.541 3.078 2.738) 5.432 0.474 ( 0.701 1.518 -3.145) 3.562 0.590 ( -4.144 3.694 1.808) 5.838 0.617 ( -4.430 3.828 -0.055) 5.855 0.690 ( 2.411 3.469 0.803) 4.301 0.740 ( 1.374 4.589 -3.567) 5.972 0.764 ( -2.724 1.721 2.532) 4.098 0.801 ( -3.463 2.829 -1.228) 4.637 0.831 ( 1.913 1.203 -1.043) 2.489 0.854 ( -0.195 1.484 -2.063) 2.549 0.992 ( 0.259 2.902 2.327) 3.729 1.022 ( -2.585 3.572 -0.200) 4.414 1.046 ( 3.169 1.661 2.181) 4.190 1.094 ( 2.763 2.892 -1.409) 4.241 1.112 ( -1.735 0.575 0.860) 2.020 1.151 ( -1.505 1.715 -1.890) 2.963 1.185 ( 0.184 1.213 0.628) 1.378 1.191 ( 0.343 2.449 0.287) 2.490 1.225 ( -0.585 0.817 0.039) 1.005 1.241 ( -1.106 1.856 -0.937) 2.355 1.432 ( 2.308 5.210 0.475) 5.718 1.448 ( 0.710 2.419 -1.106) 2.753 1.548 ( 1.519 5.020 2.676) 5.888 1.572 ( -0.359 3.526 1.933) 4.037 1.600 ( 2.509 2.089 0.562) 3.313 1.629 ( 0.793 1.293 -1.671) 2.257 1.646 ( 0.476 0.820 -1.227) 1.551 1.660 ( -0.388 0.018 -2.308) 2.341 1.707 ( 1.719 8.943 1.352) 9.207 1.728 ( -0.095 6.872 0.214) 6.876 1.730 ( 1.202 2.340 -0.807) 2.752 1.766 ( -2.070 4.087 -2.613) 5.274 1.846 ( 2.527 -0.346 1.971) 3.224 1.883 ( 1.280 0.143 0.400) 1.349 1.909 ( -1.132 -0.272 -0.245) 1.190 1.931 ( -1.729 0.428 -0.978) 2.032 2.102 ( 4.006 0.712 0.984) 4.186 2.114 ( 3.376 1.630 -0.373) 3.767 2.180 ( -2.140 7.091 3.974) 8.406 2.198 ( -3.537 0.576 4.389) 5.666 2.285 ( 1.835 4.521 -0.597) 4.916 2.352 ( -4.217 3.173 -2.515) 5.846 2.372 ( 1.409 -2.836 -1.563) 3.531 2.400 ( -1.723 -1.779 -2.194) 3.309 2.989 ( 1.091 -1.117 0.063) 1.563 2.990 ( 0.753 -1.689 0.075) 1.851 3.056 ( -0.939 -5.392 0.027) 5.474 3.064 ( -1.655 -5.243 -0.276) 5.505 3.109 ( -0.544 0.966 0.300) 1.148 3.114 ( -0.940 -0.481 0.576) 1.203 3.143 ( -0.326 0.903 -0.581) 1.122 3.163 ( -1.775 -1.721 -1.864) 3.096 3.310 ( 2.380 1.818 0.854) 3.114 3.338 ( 0.064 1.970 -1.669) 2.583 3.437 ( 1.414 2.196 0.876) 2.755 3.455 ( -0.545 1.305 -0.927) 1.691 3.822 ( -0.359 -2.652 3.935) 4.759 3.833 ( -1.322 -2.305 2.588) 3.709 3.977 ( 0.332 -1.939 -1.925) 2.753 3.984 ( -0.391 -2.316 -2.141) 3.178 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.000 4.441 0.295) 4.451 0.628 ( 0.000 3.568 -1.216) 3.769 0.704 ( 0.000 6.025 0.429) 6.040 0.738 ( 0.000 5.345 -2.836) 6.051 0.784 ( 0.000 -4.802 1.420) 5.008 0.820 ( 0.000 -2.313 -1.986) 3.048 0.858 ( 0.000 0.610 1.636) 1.746 0.889 ( 0.000 3.316 -0.922) 3.441 0.897 ( 0.000 1.733 1.520) 2.305 0.947 ( 0.000 -0.718 -2.590) 2.687 0.996 ( 0.000 1.447 1.897) 2.386 1.031 ( 0.000 1.964 -1.708) 2.603 1.074 ( 0.000 8.356 1.231) 8.447 1.102 ( 0.000 5.790 -1.101) 5.894 1.133 ( 0.000 2.542 2.296) 3.426 1.158 ( 0.000 2.827 0.151) 2.831 1.277 ( 0.000 4.273 1.802) 4.638 1.313 ( 0.000 4.571 -1.520) 4.817 1.359 ( 0.000 -3.030 -0.038) 3.030 1.361 ( 0.000 -1.378 -0.247) 1.400 1.451 ( 0.000 -2.320 0.473) 2.367 1.459 ( 0.000 -1.088 -0.312) 1.132 1.463 ( 0.000 4.532 1.592) 4.804 1.484 ( 0.000 6.228 -0.125) 6.230 1.635 ( 0.000 1.480 1.464) 2.082 1.638 ( 0.000 4.367 1.037) 4.488 1.656 ( 0.000 3.385 -0.809) 3.480 1.678 ( 0.000 -1.275 -1.652) 2.086 1.700 ( 0.000 2.790 -0.194) 2.797 1.711 ( 0.000 3.579 -0.812) 3.670 1.747 ( 0.000 0.588 2.386) 2.457 1.792 ( 0.000 3.095 -1.137) 3.297 1.895 ( 0.000 1.682 0.751) 1.842 1.923 ( 0.000 -0.217 -1.322) 1.339 1.956 ( 0.000 4.490 1.079) 4.618 1.976 ( 0.000 2.883 -1.317) 3.170 2.021 ( 0.000 0.651 0.175) 0.674 2.042 ( 0.000 5.442 -1.518) 5.650 2.187 ( 0.000 -1.083 2.495) 2.719 2.275 ( 0.000 -1.485 -5.659) 5.851 2.409 ( 0.000 3.384 1.679) 3.778 2.449 ( 0.000 5.143 -1.404) 5.332 2.478 ( 0.000 -0.815 2.286) 2.426 2.484 ( 0.000 -3.086 1.939) 3.644 2.845 ( 0.000 -2.227 0.154) 2.232 2.849 ( 0.000 -2.933 -0.242) 2.942 3.032 ( 0.000 -7.437 0.072) 7.437 3.033 ( 0.000 -7.085 -0.044) 7.085 3.081 ( 0.000 -2.684 0.202) 2.691 3.091 ( 0.000 -3.714 -0.640) 3.768 3.205 ( 0.000 -0.031 0.858) 0.859 3.214 ( 0.000 1.530 0.028) 1.530 3.327 ( 0.000 5.923 0.935) 5.996 3.359 ( 0.000 5.843 -1.860) 6.132 3.501 ( 0.000 6.091 1.403) 6.251 3.566 ( 0.000 4.047 -4.877) 6.338 3.808 ( 0.000 -1.900 3.447) 3.935 3.863 ( 0.000 -2.513 -1.817) 3.101 3.889 ( 0.000 -1.167 3.505) 3.694 3.948 ( 0.000 -1.980 -1.874) 2.726 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.20 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.579 ( -2.448 4.869 -0.061) 5.450 0.594 ( -3.082 5.265 -1.353) 6.249 0.714 ( -1.223 -0.615 1.470) 2.009 0.719 ( -4.652 -1.174 1.573) 5.049 0.743 ( -0.718 3.636 -0.785) 3.788 0.780 ( 0.280 2.477 -4.490) 5.135 0.863 ( -0.745 1.617 1.665) 2.438 0.889 ( -0.916 3.995 0.147) 4.102 0.899 ( 0.262 3.201 0.473) 3.247 0.927 ( -1.630 1.616 -2.187) 3.170 1.013 ( 0.897 1.821 1.272) 2.395 1.026 ( 1.372 0.389 2.091) 2.531 1.079 ( 0.969 4.087 -0.506) 4.231 1.118 ( 0.795 3.972 -1.502) 4.320 1.161 ( 0.895 2.990 0.423) 3.150 1.173 ( 1.804 2.279 0.517) 2.953 1.244 ( -3.198 2.463 1.145) 4.195 1.269 ( -3.242 1.360 -1.103) 3.685 1.308 ( -2.253 2.637 1.196) 3.669 1.341 ( -2.314 3.455 -1.683) 4.486 1.453 ( 1.736 -0.338 1.845) 2.556 1.485 ( 2.501 1.097 -0.871) 2.866 1.505 ( 3.124 -1.101 1.068) 3.481 1.542 ( 3.011 -0.095 -2.218) 3.741 1.631 ( -0.016 2.921 0.514) 2.966 1.650 ( -1.332 1.025 -0.876) 1.895 1.678 ( -1.064 2.346 0.376) 2.603 1.687 ( -1.564 1.547 -0.521) 2.261 1.719 ( 4.871 0.815 2.660) 5.610 1.732 ( 3.579 1.135 1.417) 4.013 1.761 ( 2.299 1.799 1.062) 3.107 1.813 ( 1.996 4.617 -2.425) 5.584 1.892 ( 0.394 3.053 1.223) 3.313 1.925 ( -0.024 0.875 -1.845) 2.043 1.965 ( 0.596 3.977 0.052) 4.022 1.979 ( 0.075 3.437 -1.571) 3.780 2.045 ( 2.340 0.463 0.427) 2.423 2.061 ( 1.859 4.027 -1.017) 4.551 2.202 ( 1.208 -0.532 3.727) 3.954 2.287 ( 0.228 -2.360 -3.260) 4.031 2.337 ( -5.212 -0.540 2.223) 5.692 2.399 ( -4.718 1.919 -1.971) 5.462 2.470 ( -0.067 2.084 1.766) 2.733 2.512 ( 1.216 2.548 -0.936) 2.975 2.841 ( -0.307 -4.609 0.092) 4.620 2.843 ( -0.470 -5.191 -0.130) 5.214 3.007 ( -1.652 -4.750 0.684) 5.075 3.025 ( -0.832 -5.349 -0.827) 5.476 3.079 ( -0.356 -2.414 0.384) 2.471 3.088 ( -0.305 -2.923 -0.350) 2.959 3.202 ( -0.763 1.500 0.141) 1.689 3.203 ( -0.914 1.735 0.112) 1.964 3.348 ( 0.059 5.175 0.193) 5.179 3.362 ( 2.603 4.517 -0.750) 5.267 3.519 ( 0.837 5.401 0.232) 5.470 3.548 ( -1.371 3.679 -2.307) 4.553 3.797 ( -0.802 -1.328 3.498) 3.827 3.826 ( -1.605 -1.489 0.993) 2.404 3.923 ( 1.396 -1.787 -0.426) 2.308 3.943 ( -0.405 -2.109 -1.675) 2.724 ======================= Grid point 72 (30/36) ======================= q-point: ( 0.40 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -2.111 5.782 -0.277) 6.161 0.531 ( -2.521 3.882 -1.138) 4.766 0.637 ( -1.495 1.195 2.327) 3.013 0.656 ( -2.805 -0.279 0.724) 2.910 0.769 ( 2.042 3.629 0.200) 4.169 0.801 ( 0.036 0.674 -2.243) 2.342 0.835 ( -0.608 4.156 -0.097) 4.201 0.856 ( -1.774 3.003 -0.902) 3.602 0.900 ( 0.149 4.406 0.056) 4.409 0.909 ( -0.577 3.788 -1.022) 3.966 1.033 ( 1.094 1.136 2.092) 2.620 1.051 ( -0.019 0.470 1.519) 1.591 1.107 ( 1.329 3.290 -0.135) 3.551 1.133 ( 0.496 2.809 -1.389) 3.172 1.152 ( -0.324 2.096 0.669) 2.224 1.182 ( -1.638 1.884 -1.403) 2.863 1.223 ( 1.529 2.017 0.727) 2.634 1.243 ( 1.078 1.328 -0.938) 1.950 1.264 ( -2.100 3.388 0.937) 4.095 1.293 ( -2.507 2.732 -1.670) 4.066 1.496 ( 2.116 2.216 0.982) 3.218 1.517 ( 0.386 3.007 -0.690) 3.109 1.571 ( 2.670 -2.152 0.534) 3.470 1.591 ( 1.133 -1.208 -0.779) 1.830 1.621 ( -1.023 -1.795 0.294) 2.087 1.624 ( -0.708 -0.387 0.087) 0.811 1.653 ( -0.758 0.566 -0.405) 1.029 1.658 ( -1.044 -0.346 -0.715) 1.312 1.765 ( 1.875 2.175 2.957) 4.121 1.786 ( 0.352 0.235 2.079) 2.121 1.849 ( 3.234 2.531 -0.863) 4.196 1.858 ( 1.728 3.127 -2.291) 4.245 1.914 ( 1.345 3.634 0.706) 3.939 1.933 ( 0.414 4.194 -1.458) 4.460 1.975 ( 0.755 5.539 -0.372) 5.603 1.983 ( 0.333 4.108 -0.781) 4.194 2.100 ( 2.173 0.428 0.644) 2.306 2.102 ( 1.671 2.267 0.175) 2.822 2.219 ( 0.285 1.898 4.951) 5.311 2.243 ( -1.621 -6.182 1.041) 6.475 2.267 ( -2.282 -4.013 0.246) 4.623 2.283 ( -5.674 -1.087 -0.493) 5.798 2.492 ( 1.840 6.514 -1.917) 7.035 2.519 ( -0.564 6.377 -3.053) 7.093 2.836 ( -0.096 -9.028 -0.102) 9.029 2.837 ( -0.128 -9.198 -0.158) 9.201 2.987 ( -0.073 -0.812 0.441) 0.927 3.002 ( -1.236 -1.543 -0.833) 2.146 3.071 ( -0.169 -1.834 0.172) 1.850 3.077 ( -0.620 -2.131 -0.305) 2.240 3.182 ( -0.579 2.564 0.048) 2.629 3.184 ( -0.732 2.211 -0.157) 2.334 3.367 ( 1.780 3.639 1.374) 4.277 3.398 ( -0.205 3.481 -1.308) 3.725 3.515 ( 0.249 3.517 0.998) 3.665 3.534 ( -0.812 4.379 -0.635) 4.499 3.791 ( 0.305 -0.473 2.679) 2.737 3.803 ( -0.812 -0.640 1.645) 1.943 3.936 ( 0.111 -1.978 -1.659) 2.584 3.937 ( -0.128 -2.243 -1.681) 2.806 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 0.000 -6.181 0.886) 6.244 0.634 ( 0.000 -4.930 -1.342) 5.109 0.707 ( 0.000 1.196 0.516) 1.303 0.709 ( 0.000 1.435 0.236) 1.454 0.834 ( 0.000 1.149 1.825) 2.157 0.865 ( 0.000 3.293 -1.560) 3.644 0.881 ( 0.000 2.250 -1.254) 2.576 0.908 ( 0.000 -1.630 -3.110) 3.511 0.927 ( 0.000 0.643 0.915) 1.118 0.962 ( 0.000 0.989 -1.678) 1.948 1.050 ( 0.000 3.282 2.864) 4.356 1.076 ( 0.000 2.597 0.248) 2.608 1.140 ( 0.000 -1.042 2.365) 2.585 1.163 ( 0.000 0.748 0.225) 0.781 1.186 ( 0.000 1.825 -1.370) 2.282 1.191 ( 0.000 1.015 -1.728) 2.004 1.330 ( 0.000 -1.437 0.718) 1.606 1.335 ( 0.000 1.273 0.355) 1.321 1.401 ( 0.000 4.779 0.369) 4.793 1.417 ( 0.000 4.830 -0.944) 4.922 1.439 ( 0.000 1.350 0.448) 1.422 1.453 ( 0.000 3.111 -0.563) 3.161 1.525 ( 0.000 0.522 2.179) 2.241 1.567 ( 0.000 0.023 -1.405) 1.405 1.618 ( 0.000 -0.559 0.720) 0.912 1.627 ( 0.000 -0.620 -0.121) 0.632 1.722 ( 0.000 3.723 -0.436) 3.748 1.724 ( 0.000 2.604 -0.469) 2.646 1.757 ( 0.000 2.310 0.622) 2.392 1.771 ( 0.000 3.442 -0.259) 3.452 1.848 ( 0.000 4.082 1.276) 4.277 1.867 ( 0.000 2.029 -0.832) 2.193 1.920 ( 0.000 1.916 -0.011) 1.916 1.925 ( 0.000 1.731 -0.145) 1.737 1.980 ( 0.000 1.334 1.587) 2.073 2.008 ( 0.000 0.858 0.689) 1.100 2.116 ( 0.000 4.132 1.109) 4.278 2.125 ( 0.000 0.992 -1.267) 1.609 2.208 ( 0.000 2.414 -0.799) 2.543 2.216 ( 0.000 -3.702 -2.097) 4.255 2.361 ( 0.000 -3.916 0.717) 3.981 2.383 ( 0.000 -4.666 -0.512) 4.694 2.449 ( 0.000 -4.898 0.807) 4.964 2.461 ( 0.000 -4.908 -0.773) 4.969 2.844 ( 0.000 1.664 0.249) 1.683 2.846 ( 0.000 1.889 0.058) 1.890 2.935 ( 0.000 -0.735 0.259) 0.779 2.939 ( 0.000 -0.883 -0.034) 0.884 3.048 ( 0.000 -0.758 0.178) 0.779 3.056 ( 0.000 -0.032 -0.564) 0.565 3.194 ( 0.000 -1.238 1.542) 1.977 3.222 ( 0.000 -0.864 -0.954) 1.287 3.446 ( 0.000 5.358 1.350) 5.525 3.481 ( 0.000 5.564 -1.748) 5.832 3.593 ( 0.000 2.772 0.539) 2.824 3.619 ( 0.000 0.983 -1.859) 2.103 3.786 ( 0.000 -0.055 2.374) 2.375 3.830 ( 0.000 -0.718 -1.570) 1.726 3.867 ( 0.000 -1.002 2.036) 2.269 3.906 ( 0.000 -2.184 -1.422) 2.606 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.20 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( -0.745 -4.180 0.728) 4.308 0.618 ( -1.367 -3.125 -1.001) 3.555 0.684 ( -1.886 1.073 0.848) 2.329 0.693 ( -1.469 1.583 -0.117) 2.163 0.819 ( -0.647 1.892 1.039) 2.254 0.856 ( -1.013 3.029 -2.339) 3.959 0.893 ( 0.401 1.218 -0.179) 1.295 0.917 ( 0.112 -0.876 -2.550) 2.698 0.941 ( 1.502 0.876 0.781) 1.907 0.977 ( 1.492 2.133 -1.649) 3.081 1.048 ( -0.282 2.321 2.108) 3.148 1.062 ( -0.176 3.349 0.642) 3.415 1.157 ( -0.010 1.372 1.606) 2.112 1.169 ( 1.225 -1.197 1.088) 2.029 1.187 ( 1.485 2.318 0.347) 2.775 1.225 ( 1.403 2.345 -2.791) 3.906 1.284 ( -2.864 -0.243 1.440) 3.215 1.315 ( -2.728 2.932 -1.261) 4.198 1.387 ( -2.622 4.926 0.791) 5.636 1.407 ( -0.637 3.136 -0.967) 3.343 1.434 ( 1.221 0.027 1.496) 1.931 1.469 ( 1.575 1.033 -1.476) 2.393 1.517 ( 0.337 0.431 1.622) 1.712 1.558 ( 0.110 0.219 -1.966) 1.981 1.608 ( -1.135 -1.819 0.970) 2.353 1.628 ( -0.645 -2.498 -0.827) 2.709 1.707 ( -2.020 1.793 0.203) 2.708 1.718 ( -2.449 2.471 -0.645) 3.538 1.773 ( 2.384 2.281 1.866) 3.791 1.797 ( 2.882 3.339 -0.142) 4.414 1.843 ( 0.302 3.873 2.471) 4.604 1.874 ( 0.641 1.033 -0.417) 1.285 1.924 ( 0.507 0.338 0.237) 0.654 1.952 ( 2.065 1.191 -1.633) 2.890 2.000 ( 1.638 1.889 0.044) 2.500 2.028 ( 0.779 0.866 -1.585) 1.967 2.100 ( -0.358 1.239 0.658) 1.448 2.128 ( 0.440 1.884 -0.975) 2.166 2.187 ( -1.799 -2.108 2.564) 3.776 2.247 ( 0.306 -0.564 -0.497) 0.811 2.283 ( -4.911 -3.116 2.231) 6.229 2.379 ( -1.736 -1.419 -4.376) 4.916 2.437 ( -0.645 -5.327 1.359) 5.535 2.462 ( 0.432 -6.884 -0.757) 6.939 2.825 ( -1.039 2.948 0.427) 3.155 2.833 ( -0.664 3.421 -0.243) 3.493 2.958 ( 1.550 -0.199 0.322) 1.595 2.962 ( 1.512 -0.629 0.027) 1.638 3.051 ( 0.301 -0.391 0.211) 0.537 3.059 ( 0.273 0.339 -0.511) 0.671 3.205 ( 0.786 -0.865 0.964) 1.515 3.223 ( 0.021 -0.389 -0.657) 0.764 3.462 ( 0.534 5.124 0.044) 5.152 3.463 ( -0.310 5.140 -0.050) 5.150 3.592 ( -1.658 1.578 -0.143) 2.293 3.606 ( 0.082 1.785 -1.031) 2.063 3.788 ( 0.199 0.404 2.160) 2.206 3.810 ( -0.919 -0.089 0.474) 1.038 3.888 ( 0.939 -1.704 -0.356) 1.978 3.900 ( -0.526 -2.148 -1.143) 2.490 ======================= Grid point 77 (33/36) ======================= q-point: ( 0.40 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.168 0.632 0.104) 0.662 0.598 ( -0.368 1.175 -0.624) 1.381 0.648 ( -1.175 -0.005 1.104) 1.613 0.657 ( -1.775 0.957 0.151) 2.022 0.814 ( 0.194 1.794 -0.964) 2.046 0.830 ( -1.289 2.340 -2.402) 3.593 0.896 ( 0.147 1.245 0.150) 1.262 0.905 ( -0.803 0.925 -0.810) 1.469 0.976 ( 1.550 2.513 1.527) 3.324 0.996 ( -0.237 4.396 0.617) 4.445 1.051 ( 0.969 0.957 0.482) 1.444 1.067 ( -0.182 2.097 -0.381) 2.139 1.167 ( 1.439 1.746 1.315) 2.617 1.190 ( 0.244 0.359 0.360) 0.564 1.207 ( 0.077 3.447 -0.754) 3.530 1.219 ( -1.765 0.739 -1.235) 2.278 1.262 ( 1.221 2.262 1.406) 2.930 1.288 ( 0.650 2.859 -0.521) 2.978 1.326 ( -2.362 3.764 0.714) 4.501 1.357 ( -3.305 3.289 -1.676) 4.954 1.490 ( 2.470 -2.924 1.080) 3.977 1.505 ( 1.212 -3.199 0.178) 3.425 1.550 ( 2.507 0.456 0.661) 2.633 1.578 ( 1.226 1.126 -1.654) 2.347 1.589 ( -0.042 -1.696 0.292) 1.721 1.610 ( -0.612 -1.640 -1.447) 2.271 1.644 ( -3.099 0.334 0.397) 3.142 1.658 ( -3.170 0.540 -0.725) 3.296 1.812 ( 1.378 2.177 3.455) 4.310 1.830 ( -0.118 3.052 3.031) 4.303 1.881 ( 2.465 0.909 -0.936) 2.789 1.892 ( 0.902 1.009 -0.755) 1.550 1.957 ( 2.544 -0.116 -0.564) 2.609 1.984 ( 1.635 -2.770 -1.517) 3.556 2.011 ( -2.202 0.098 -1.153) 2.488 2.023 ( -0.059 0.106 -1.692) 1.696 2.089 ( -2.157 -4.777 0.862) 5.312 2.106 ( -2.863 -2.876 -0.550) 4.095 2.180 ( 2.997 3.500 1.203) 4.762 2.204 ( -0.508 0.365 -0.669) 0.916 2.255 ( 0.036 1.124 4.319) 4.463 2.308 ( -4.438 1.774 0.402) 4.796 2.451 ( 0.964 -7.149 -1.611) 7.391 2.463 ( -0.272 -8.083 -1.971) 8.324 2.820 ( 0.394 5.239 0.247) 5.259 2.827 ( -0.175 5.475 -0.410) 5.493 2.981 ( 0.642 -0.125 0.082) 0.660 2.983 ( 0.490 -0.392 -0.051) 0.629 3.059 ( 0.414 0.861 0.190) 0.974 3.064 ( 0.045 1.273 -0.241) 1.296 3.215 ( 0.178 0.284 0.202) 0.392 3.219 ( -0.343 0.535 -0.215) 0.671 3.454 ( 0.578 4.492 0.982) 4.634 3.476 ( -0.811 3.922 -0.999) 4.128 3.570 ( 0.613 1.713 1.065) 2.108 3.597 ( -1.193 1.558 -1.299) 2.353 3.795 ( 0.424 0.684 1.897) 2.061 3.801 ( -0.178 0.324 1.465) 1.511 3.891 ( -0.074 -2.138 -1.221) 2.463 3.895 ( -0.181 -2.054 -1.405) 2.495 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 0.000 -2.544 0.775) 2.659 0.523 ( 0.000 -3.875 -0.628) 3.926 0.735 ( 0.000 0.727 -0.096) 0.733 0.736 ( 0.000 0.749 -0.154) 0.764 0.844 ( 0.000 0.572 0.769) 0.958 0.868 ( 0.000 -1.665 -1.448) 2.207 0.900 ( 0.000 0.579 -0.164) 0.602 0.905 ( 0.000 0.271 -0.302) 0.406 0.929 ( 0.000 -0.342 1.056) 1.110 0.945 ( 0.000 -1.789 0.443) 1.843 1.112 ( 0.000 2.394 0.558) 2.458 1.112 ( 0.000 1.382 -0.286) 1.411 1.151 ( 0.000 0.352 -0.863) 0.932 1.153 ( 0.000 -1.313 -1.140) 1.739 1.200 ( 0.000 0.562 0.479) 0.739 1.207 ( 0.000 0.535 -0.710) 0.889 1.336 ( 0.000 1.681 0.769) 1.849 1.355 ( 0.000 0.422 -1.043) 1.125 1.454 ( 0.000 1.862 0.974) 2.102 1.473 ( 0.000 1.633 -0.113) 1.637 1.497 ( 0.000 -2.137 0.655) 2.235 1.502 ( 0.000 0.143 0.861) 0.873 1.536 ( 0.000 0.671 -1.264) 1.431 1.538 ( 0.000 2.479 -1.455) 2.875 1.629 ( 0.000 0.364 1.089) 1.148 1.631 ( 0.000 0.065 1.086) 1.088 1.761 ( 0.000 1.145 0.796) 1.394 1.772 ( 0.000 0.688 -0.655) 0.950 1.803 ( 0.000 2.093 0.926) 2.289 1.828 ( 0.000 0.706 1.092) 1.300 1.867 ( 0.000 0.160 -3.004) 3.008 1.879 ( 0.000 -0.299 -2.438) 2.456 1.998 ( 0.000 3.328 0.778) 3.418 2.001 ( 0.000 3.800 1.022) 3.935 2.018 ( 0.000 1.566 1.988) 2.531 2.032 ( 0.000 1.881 2.279) 2.955 2.114 ( 0.000 0.264 -0.548) 0.608 2.128 ( 0.000 1.156 -0.956) 1.500 2.215 ( 0.000 0.175 0.999) 1.014 2.216 ( 0.000 -3.271 0.434) 3.300 2.251 ( 0.000 -6.547 2.403) 6.975 2.300 ( 0.000 -5.757 1.481) 5.945 2.329 ( 0.000 0.022 -3.885) 3.885 2.362 ( 0.000 -2.706 -3.739) 4.615 2.890 ( 0.000 2.096 0.009) 2.096 2.894 ( 0.000 1.915 -0.329) 1.943 2.942 ( 0.000 0.023 0.570) 0.570 2.944 ( 0.000 -0.022 0.409) 0.409 3.067 ( 0.000 2.420 0.563) 2.485 3.084 ( 0.000 2.163 -1.126) 2.438 3.154 ( 0.000 -1.945 1.579) 2.505 3.179 ( 0.000 -2.928 -0.784) 3.031 3.544 ( 0.000 3.951 1.450) 4.209 3.577 ( 0.000 3.340 -1.449) 3.641 3.607 ( 0.000 -1.842 0.492) 1.907 3.618 ( 0.000 -0.373 -0.458) 0.591 3.807 ( 0.000 1.840 0.911) 2.053 3.828 ( 0.000 0.400 -0.987) 1.065 3.847 ( 0.000 -0.932 0.462) 1.040 3.857 ( 0.000 -2.427 -0.412) 2.462 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.20 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 2.010 -1.790 0.584) 2.754 0.540 ( 1.762 -2.817 -0.473) 3.357 0.711 ( -2.164 0.822 0.061) 2.316 0.716 ( -1.931 0.355 -0.403) 2.005 0.854 ( 0.464 1.683 0.612) 1.850 0.884 ( 0.591 -0.471 -1.842) 1.991 0.895 ( -0.519 -0.008 -0.520) 0.735 0.904 ( -0.101 -0.157 -0.776) 0.798 0.946 ( 2.329 -0.021 1.597) 2.824 0.971 ( 3.125 -1.965 -0.080) 3.692 1.107 ( -0.247 2.408 1.638) 2.923 1.128 ( 0.991 1.022 -0.519) 1.515 1.160 ( 0.829 0.329 -0.230) 0.921 1.163 ( 0.816 1.952 -0.550) 2.186 1.204 ( 0.918 -0.712 1.130) 1.621 1.233 ( 1.356 -1.654 -1.602) 2.672 1.306 ( -2.255 2.543 1.099) 3.572 1.338 ( -1.392 -0.046 -1.644) 2.155 1.447 ( -0.863 1.081 1.215) 1.841 1.465 ( -0.467 2.380 -0.306) 2.445 1.480 ( -1.147 -0.607 0.167) 1.309 1.497 ( -1.276 0.545 -0.992) 1.706 1.533 ( 0.424 2.755 0.533) 2.838 1.545 ( 0.434 0.542 -0.304) 0.758 1.596 ( -2.784 -0.388 0.675) 2.890 1.602 ( -2.126 -1.050 0.179) 2.378 1.736 ( -2.514 1.036 -0.164) 2.724 1.749 ( -2.929 0.202 -1.128) 3.145 1.811 ( 0.991 1.855 2.332) 3.140 1.841 ( 1.204 0.360 0.388) 1.316 1.878 ( 1.076 0.046 -0.626) 1.245 1.889 ( 0.448 0.486 -0.506) 0.832 1.943 ( -2.831 2.110 1.751) 3.941 1.981 ( -2.297 -0.627 -0.859) 2.531 2.004 ( -0.661 1.837 0.673) 2.065 2.043 ( -2.379 -1.233 -1.865) 3.265 2.099 ( -0.367 1.095 1.032) 1.549 2.122 ( -0.905 -0.170 -0.884) 1.276 2.175 ( -1.135 -1.708 0.328) 2.077 2.179 ( -2.235 -4.659 0.284) 5.175 2.261 ( 1.061 0.997 3.668) 3.946 2.322 ( 1.469 -4.860 1.619) 5.329 2.350 ( 1.041 -0.180 -3.796) 3.941 2.370 ( -0.052 -1.486 -2.564) 2.963 2.895 ( 0.661 2.689 0.094) 2.771 2.902 ( 0.829 2.233 -0.579) 2.451 2.958 ( 1.080 -0.349 0.655) 1.311 2.960 ( 1.083 -0.332 0.438) 1.214 3.081 ( 1.390 2.937 0.523) 3.291 3.098 ( 1.289 2.793 -1.080) 3.261 3.167 ( 1.114 -2.315 1.238) 2.852 3.188 ( 0.676 -2.803 -0.680) 2.962 3.549 ( 0.406 3.324 0.720) 3.426 3.562 ( -1.198 3.826 -0.474) 4.037 3.596 ( -0.961 -1.097 0.663) 1.602 3.614 ( -0.491 -1.043 -0.912) 1.470 3.811 ( 0.340 1.674 0.726) 1.856 3.821 ( -0.448 1.080 0.000) 1.170 3.851 ( 0.135 -1.809 -0.292) 1.838 3.854 ( -0.197 -2.110 -0.417) 2.160 ======================= Grid point 82 (36/36) ======================= q-point: ( 0.40 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.72e-04 2.72e-04 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 3.300 -0.225 0.367) 3.328 0.594 ( 3.264 -0.977 -0.497) 3.443 0.654 ( -3.210 0.457 0.280) 3.255 0.663 ( -3.124 -0.287 -0.504) 3.178 0.860 ( 0.356 1.907 -0.762) 2.084 0.873 ( -0.911 1.628 -1.858) 2.633 0.892 ( 0.067 -1.299 -0.674) 1.465 0.897 ( -0.419 -0.836 -0.940) 1.326 1.023 ( 4.384 2.331 2.262) 5.456 1.058 ( 4.714 -0.237 -0.609) 4.759 1.092 ( -1.967 3.717 3.028) 5.182 1.132 ( -1.749 1.364 -0.275) 2.235 1.167 ( 0.369 1.179 0.240) 1.258 1.176 ( 0.772 -0.097 0.463) 0.906 1.210 ( -0.460 -1.786 0.147) 1.850 1.236 ( -1.641 -2.200 -1.301) 3.037 1.303 ( 2.855 2.893 1.113) 4.214 1.341 ( 2.059 1.006 -2.121) 3.123 1.406 ( -3.229 0.985 1.641) 3.754 1.437 ( -3.559 0.868 -1.098) 3.824 1.458 ( -0.689 2.043 -0.206) 2.166 1.458 ( -0.465 2.969 -0.212) 3.012 1.543 ( -0.323 -2.577 0.213) 2.606 1.551 ( -0.755 -3.322 -0.186) 3.412 1.574 ( 2.946 1.000 0.956) 3.255 1.598 ( 2.227 -0.301 -0.752) 2.370 1.660 ( -4.610 0.689 -0.002) 4.661 1.671 ( -4.073 0.146 -0.756) 4.146 1.842 ( 1.944 0.817 1.994) 2.903 1.861 ( 0.573 0.230 0.018) 0.618 1.891 ( 0.108 0.019 1.871) 1.875 1.900 ( 0.331 -1.530 0.733) 1.729 1.911 ( -0.170 0.647 0.878) 1.104 1.942 ( -1.078 -2.123 -1.253) 2.690 1.953 ( -4.454 -2.657 -0.213) 5.191 1.959 ( -2.773 -2.963 -1.354) 4.278 2.104 ( 0.988 2.817 -0.844) 3.102 2.117 ( -0.069 2.214 -1.866) 2.896 2.175 ( 0.599 -2.629 0.274) 2.710 2.178 ( 0.482 -3.133 -0.018) 3.170 2.287 ( 1.873 2.514 2.903) 4.273 2.335 ( -1.893 0.440 -0.933) 2.155 2.348 ( 0.393 -2.759 0.357) 2.810 2.362 ( -0.493 -1.719 -1.315) 2.220 2.916 ( 1.120 3.299 0.098) 3.485 2.922 ( 0.709 3.031 -0.382) 3.137 2.970 ( 0.116 -1.084 0.258) 1.121 2.972 ( 0.016 -0.980 0.094) 0.985 3.115 ( 1.475 3.825 0.337) 4.114 3.124 ( 0.710 3.858 -0.485) 3.953 3.190 ( 0.934 -2.550 0.433) 2.750 3.198 ( 0.161 -2.462 -0.314) 2.487 3.543 ( -0.367 3.755 0.269) 3.783 3.549 ( -0.596 2.771 -0.276) 2.848 3.584 ( 0.242 -0.451 0.636) 0.816 3.599 ( -0.928 -1.381 -0.664) 1.791 3.816 ( 0.087 1.336 0.632) 1.481 3.817 ( 0.052 1.219 0.625) 1.371 3.849 ( -0.040 -1.834 -0.527) 1.909 3.852 ( -0.161 -2.016 -0.651) 2.124 =================== 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 3/9900 10.0 5.465 7.229 4.685 0.000 0.000 0.000 3/9900 20.0 1.462 2.275 1.309 0.000 0.000 0.000 3/9900 30.0 0.832 1.390 0.739 0.000 0.000 0.000 3/9900 40.0 0.588 1.026 0.520 0.000 0.000 0.000 3/9900 50.0 0.457 0.821 0.405 0.000 0.000 0.000 3/9900 60.0 0.375 0.687 0.333 0.000 0.000 0.000 3/9900 70.0 0.319 0.592 0.283 0.000 0.000 0.000 3/9900 80.0 0.277 0.520 0.247 0.000 0.000 0.000 3/9900 90.0 0.246 0.464 0.219 0.000 0.000 0.000 3/9900 100.0 0.220 0.418 0.197 0.000 0.000 0.000 3/9900 110.0 0.200 0.381 0.179 0.000 0.000 0.000 3/9900 120.0 0.183 0.350 0.164 0.000 0.000 0.000 3/9900 130.0 0.169 0.323 0.151 0.000 0.000 0.000 3/9900 140.0 0.157 0.301 0.140 0.000 0.000 0.000 3/9900 150.0 0.146 0.281 0.131 0.000 0.000 0.000 3/9900 160.0 0.137 0.264 0.123 0.000 0.000 0.000 3/9900 170.0 0.129 0.248 0.115 0.000 0.000 0.000 3/9900 180.0 0.122 0.235 0.109 0.000 0.000 0.000 3/9900 190.0 0.115 0.222 0.103 0.000 0.000 0.000 3/9900 200.0 0.109 0.211 0.098 0.000 0.000 0.000 3/9900 210.0 0.104 0.201 0.093 0.000 0.000 0.000 3/9900 220.0 0.099 0.192 0.089 0.000 0.000 0.000 3/9900 230.0 0.095 0.184 0.085 0.000 0.000 0.000 3/9900 240.0 0.091 0.176 0.082 0.000 0.000 0.000 3/9900 250.0 0.087 0.169 0.078 0.000 0.000 0.000 3/9900 260.0 0.084 0.163 0.075 0.000 0.000 0.000 3/9900 270.0 0.081 0.157 0.073 0.000 0.000 0.000 3/9900 280.0 0.078 0.151 0.070 0.000 0.000 0.000 3/9900 290.0 0.075 0.146 0.068 0.000 0.000 0.000 3/9900 300.0 0.073 0.141 0.065 0.000 0.000 0.000 3/9900 310.0 0.070 0.137 0.063 0.000 0.000 0.000 3/9900 320.0 0.068 0.132 0.061 0.000 0.000 0.000 3/9900 330.0 0.066 0.128 0.059 0.000 0.000 0.000 3/9900 340.0 0.064 0.125 0.058 0.000 0.000 0.000 3/9900 350.0 0.062 0.121 0.056 0.000 0.000 0.000 3/9900 360.0 0.061 0.118 0.054 0.000 0.000 0.000 3/9900 370.0 0.059 0.115 0.053 0.000 0.000 0.000 3/9900 380.0 0.057 0.112 0.052 0.000 0.000 0.000 3/9900 390.0 0.056 0.109 0.050 0.000 0.000 0.000 3/9900 400.0 0.055 0.106 0.049 0.000 0.000 0.000 3/9900 410.0 0.053 0.103 0.048 0.000 0.000 0.000 3/9900 420.0 0.052 0.101 0.047 0.000 0.000 0.000 3/9900 430.0 0.051 0.099 0.046 0.000 0.000 0.000 3/9900 440.0 0.050 0.096 0.045 0.000 0.000 0.000 3/9900 450.0 0.048 0.094 0.044 0.000 0.000 0.000 3/9900 460.0 0.047 0.092 0.043 0.000 0.000 0.000 3/9900 470.0 0.046 0.090 0.042 0.000 0.000 0.000 3/9900 480.0 0.045 0.088 0.041 0.000 0.000 0.000 3/9900 490.0 0.045 0.087 0.040 0.000 0.000 0.000 3/9900 500.0 0.044 0.085 0.039 0.000 0.000 0.000 3/9900 510.0 0.043 0.083 0.038 0.000 0.000 0.000 3/9900 520.0 0.042 0.082 0.038 0.000 0.000 0.000 3/9900 530.0 0.041 0.080 0.037 0.000 0.000 0.000 3/9900 540.0 0.040 0.079 0.036 0.000 0.000 0.000 3/9900 550.0 0.040 0.077 0.036 0.000 0.000 0.000 3/9900 560.0 0.039 0.076 0.035 0.000 0.000 0.000 3/9900 570.0 0.038 0.074 0.034 0.000 0.000 0.000 3/9900 580.0 0.038 0.073 0.034 0.000 0.000 0.000 3/9900 590.0 0.037 0.072 0.033 0.000 0.000 0.000 3/9900 600.0 0.036 0.071 0.033 0.000 0.000 0.000 3/9900 610.0 0.036 0.070 0.032 0.000 0.000 0.000 3/9900 620.0 0.035 0.068 0.032 0.000 0.000 0.000 3/9900 630.0 0.035 0.067 0.031 0.000 0.000 0.000 3/9900 640.0 0.034 0.066 0.031 0.000 0.000 0.000 3/9900 650.0 0.034 0.065 0.030 0.000 0.000 0.000 3/9900 660.0 0.033 0.064 0.030 0.000 0.000 0.000 3/9900 670.0 0.033 0.063 0.029 0.000 0.000 0.000 3/9900 680.0 0.032 0.062 0.029 0.000 0.000 0.000 3/9900 690.0 0.032 0.062 0.028 0.000 0.000 0.000 3/9900 700.0 0.031 0.061 0.028 0.000 0.000 0.000 3/9900 710.0 0.031 0.060 0.028 0.000 0.000 0.000 3/9900 720.0 0.030 0.059 0.027 0.000 0.000 0.000 3/9900 730.0 0.030 0.058 0.027 0.000 0.000 0.000 3/9900 740.0 0.029 0.057 0.027 0.000 0.000 0.000 3/9900 750.0 0.029 0.057 0.026 0.000 0.000 0.000 3/9900 760.0 0.029 0.056 0.026 0.000 0.000 0.000 3/9900 770.0 0.028 0.055 0.025 0.000 0.000 0.000 3/9900 780.0 0.028 0.054 0.025 0.000 0.000 0.000 3/9900 790.0 0.028 0.054 0.025 0.000 0.000 0.000 3/9900 800.0 0.027 0.053 0.025 0.000 0.000 0.000 3/9900 810.0 0.027 0.052 0.024 0.000 0.000 0.000 3/9900 820.0 0.027 0.052 0.024 0.000 0.000 0.000 3/9900 830.0 0.026 0.051 0.024 0.000 0.000 0.000 3/9900 840.0 0.026 0.051 0.023 0.000 0.000 0.000 3/9900 850.0 0.026 0.050 0.023 0.000 0.000 0.000 3/9900 860.0 0.025 0.049 0.023 0.000 0.000 0.000 3/9900 870.0 0.025 0.049 0.023 0.000 0.000 0.000 3/9900 880.0 0.025 0.048 0.022 0.000 0.000 0.000 3/9900 890.0 0.025 0.048 0.022 0.000 0.000 0.000 3/9900 900.0 0.024 0.047 0.022 0.000 0.000 0.000 3/9900 910.0 0.024 0.047 0.022 0.000 0.000 0.000 3/9900 920.0 0.024 0.046 0.021 0.000 0.000 0.000 3/9900 930.0 0.023 0.046 0.021 0.000 0.000 0.000 3/9900 940.0 0.023 0.045 0.021 0.000 0.000 0.000 3/9900 950.0 0.023 0.045 0.021 0.000 0.000 0.000 3/9900 960.0 0.023 0.044 0.020 0.000 0.000 0.000 3/9900 970.0 0.022 0.044 0.020 0.000 0.000 0.000 3/9900 980.0 0.022 0.043 0.020 0.000 0.000 0.000 3/9900 990.0 0.022 0.043 0.020 0.000 0.000 0.000 3/9900 1000.0 0.022 0.042 0.020 0.000 0.000 0.000 3/9900 Thermal conductivity related properties were written into "kappa-m5113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:11:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|