----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 22:34:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 2] 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 16.215759259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.144105860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.281348070000000 Atomic positions (fractional): *1 La 0.03611769637297 0.25000000000000 0.70088271103231 138.905 *2 La 0.16927225911245 0.25000000000000 0.25953712847986 138.905 3 La 0.33072774088755 0.75000000000000 0.75953712847986 138.905 4 La 0.46388230362703 0.75000000000000 0.20088271103231 138.905 5 La 0.53611769637297 0.25000000000000 0.79911728896769 138.905 6 La 0.66927225911245 0.25000000000000 0.24046287152014 138.905 7 La 0.83072774088755 0.75000000000000 0.74046287152014 138.905 8 La 0.96388230362703 0.75000000000000 0.29911728896769 138.905 *9 Se 0.10567850055925 0.75000000000000 0.00636285233591 78.960 *10 Se 0.17207104096070 0.75000000000000 0.54701673106303 78.960 11 Se 0.32792895903929 0.25000000000000 0.04701673106303 78.960 12 Se 0.39432149944075 0.25000000000000 0.50636285233591 78.960 13 Se 0.60567850055925 0.75000000000000 0.49363714766409 78.960 14 Se 0.67207104096071 0.75000000000000 0.95298326893697 78.960 15 Se 0.82792895903929 0.25000000000000 0.45298326893697 78.960 16 Se 0.89432149944075 0.25000000000000 0.99363714766409 78.960 *17 O 0.03317217076797 0.25000000000000 0.36891303996451 15.999 18 O 0.46682782923203 0.75000000000000 0.86891303996451 15.999 19 O 0.53317217076797 0.25000000000000 0.13108696003549 15.999 20 O 0.96682782923203 0.75000000000000 0.63108696003549 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 16.215759259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.144105860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.281348070000000 Atomic positions (fractional): *1 La 0.03611769637297 0.25000000000000 0.70088271103231 138.905 > 1 *2 La 0.16927225911245 0.25000000000000 0.25953712847986 138.905 > 2 3 La 0.33072774088755 0.75000000000000 0.75953712847986 138.905 > 3 4 La 0.46388230362703 0.75000000000000 0.20088271103231 138.905 > 4 5 La 0.53611769637297 0.25000000000000 0.79911728896769 138.905 > 5 6 La 0.66927225911245 0.25000000000000 0.24046287152014 138.905 > 6 7 La 0.83072774088755 0.75000000000000 0.74046287152014 138.905 > 7 8 La 0.96388230362703 0.75000000000000 0.29911728896769 138.905 > 8 *9 Se 0.10567850055925 0.75000000000000 0.00636285233591 78.960 > 9 *10 Se 0.17207104096070 0.75000000000000 0.54701673106303 78.960 > 10 11 Se 0.32792895903929 0.25000000000000 0.04701673106303 78.960 > 11 12 Se 0.39432149944075 0.25000000000000 0.50636285233591 78.960 > 12 13 Se 0.60567850055925 0.75000000000000 0.49363714766409 78.960 > 13 14 Se 0.67207104096071 0.75000000000000 0.95298326893697 78.960 > 14 15 Se 0.82792895903929 0.25000000000000 0.45298326893697 78.960 > 15 16 Se 0.89432149944075 0.25000000000000 0.99363714766409 78.960 > 16 *17 O 0.03317217076797 0.25000000000000 0.36891303996451 15.999 > 17 18 O 0.46682782923203 0.75000000000000 0.86891303996451 15.999 > 18 19 O 0.53317217076797 0.25000000000000 0.13108696003549 15.999 > 19 20 O 0.96682782923203 0.75000000000000 0.63108696003549 15.999 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.215759259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.432317579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.562696140000000 Atomic positions (fractional): *1 La 0.03611769637297 0.08333333333333 0.35044135551616 138.905 > 1 2 La 0.03611769637297 0.41666666666667 0.35044135551616 138.905 > 1 3 La 0.03611769637297 0.75000000000000 0.35044135551616 138.905 > 1 4 La 0.03611769637297 0.08333333333333 0.85044135551615 138.905 > 1 5 La 0.03611769637297 0.41666666666667 0.85044135551615 138.905 > 1 6 La 0.03611769637297 0.75000000000000 0.85044135551615 138.905 > 1 *7 La 0.16927225911245 0.08333333333333 0.12976856423993 138.905 > 2 8 La 0.16927225911245 0.41666666666667 0.12976856423993 138.905 > 2 9 La 0.16927225911245 0.75000000000000 0.12976856423993 138.905 > 2 10 La 0.16927225911245 0.08333333333333 0.62976856423993 138.905 > 2 11 La 0.16927225911245 0.41666666666667 0.62976856423993 138.905 > 2 12 La 0.16927225911245 0.75000000000000 0.62976856423993 138.905 > 2 13 La 0.33072774088755 0.25000000000000 0.37976856423993 138.905 > 3 14 La 0.33072774088755 0.58333333333333 0.37976856423993 138.905 > 3 15 La 0.33072774088755 0.91666666666667 0.37976856423993 138.905 > 3 16 La 0.33072774088755 0.25000000000000 0.87976856423993 138.905 > 3 17 La 0.33072774088755 0.58333333333333 0.87976856423993 138.905 > 3 18 La 0.33072774088755 0.91666666666667 0.87976856423993 138.905 > 3 19 La 0.46388230362703 0.25000000000000 0.10044135551616 138.905 > 4 20 La 0.46388230362703 0.58333333333333 0.10044135551616 138.905 > 4 21 La 0.46388230362703 0.91666666666667 0.10044135551616 138.905 > 4 22 La 0.46388230362703 0.25000000000000 0.60044135551615 138.905 > 4 23 La 0.46388230362703 0.58333333333333 0.60044135551615 138.905 > 4 24 La 0.46388230362703 0.91666666666667 0.60044135551615 138.905 > 4 25 La 0.53611769637297 0.08333333333333 0.39955864448384 138.905 > 5 26 La 0.53611769637297 0.41666666666667 0.39955864448384 138.905 > 5 27 La 0.53611769637297 0.75000000000000 0.39955864448384 138.905 > 5 28 La 0.53611769637297 0.08333333333333 0.89955864448385 138.905 > 5 29 La 0.53611769637297 0.41666666666667 0.89955864448385 138.905 > 5 30 La 0.53611769637297 0.75000000000000 0.89955864448385 138.905 > 5 31 La 0.66927225911245 0.08333333333333 0.12023143576007 138.905 > 6 32 La 0.66927225911245 0.41666666666667 0.12023143576007 138.905 > 6 33 La 0.66927225911245 0.75000000000000 0.12023143576007 138.905 > 6 34 La 0.66927225911245 0.08333333333333 0.62023143576007 138.905 > 6 35 La 0.66927225911245 0.41666666666667 0.62023143576007 138.905 > 6 36 La 0.66927225911245 0.75000000000000 0.62023143576007 138.905 > 6 37 La 0.83072774088755 0.25000000000000 0.37023143576007 138.905 > 7 38 La 0.83072774088755 0.58333333333333 0.37023143576007 138.905 > 7 39 La 0.83072774088755 0.91666666666667 0.37023143576007 138.905 > 7 40 La 0.83072774088755 0.25000000000000 0.87023143576007 138.905 > 7 41 La 0.83072774088755 0.58333333333333 0.87023143576007 138.905 > 7 42 La 0.83072774088755 0.91666666666667 0.87023143576007 138.905 > 7 43 La 0.96388230362703 0.25000000000000 0.14955864448385 138.905 > 8 44 La 0.96388230362703 0.58333333333333 0.14955864448385 138.905 > 8 45 La 0.96388230362703 0.91666666666667 0.14955864448385 138.905 > 8 46 La 0.96388230362703 0.25000000000000 0.64955864448385 138.905 > 8 47 La 0.96388230362703 0.58333333333333 0.64955864448385 138.905 > 8 48 La 0.96388230362703 0.91666666666667 0.64955864448385 138.905 > 8 *49 Se 0.10567850055925 0.25000000000000 0.00318142616796 78.960 > 9 50 Se 0.10567850055925 0.58333333333333 0.00318142616796 78.960 > 9 51 Se 0.10567850055925 0.91666666666667 0.00318142616796 78.960 > 9 52 Se 0.10567850055925 0.25000000000000 0.50318142616796 78.960 > 9 53 Se 0.10567850055925 0.58333333333333 0.50318142616796 78.960 > 9 54 Se 0.10567850055925 0.91666666666667 0.50318142616796 78.960 > 9 *55 Se 0.17207104096070 0.25000000000000 0.27350836553151 78.960 > 10 56 Se 0.17207104096070 0.58333333333333 0.27350836553151 78.960 > 10 57 Se 0.17207104096070 0.91666666666667 0.27350836553151 78.960 > 10 58 Se 0.17207104096070 0.25000000000000 0.77350836553151 78.960 > 10 59 Se 0.17207104096070 0.58333333333333 0.77350836553151 78.960 > 10 60 Se 0.17207104096070 0.91666666666667 0.77350836553151 78.960 > 10 61 Se 0.32792895903929 0.08333333333333 0.02350836553151 78.960 > 11 62 Se 0.32792895903929 0.41666666666667 0.02350836553151 78.960 > 11 63 Se 0.32792895903929 0.75000000000000 0.02350836553151 78.960 > 11 64 Se 0.32792895903929 0.08333333333333 0.52350836553151 78.960 > 11 65 Se 0.32792895903929 0.41666666666667 0.52350836553151 78.960 > 11 66 Se 0.32792895903929 0.75000000000000 0.52350836553151 78.960 > 11 67 Se 0.39432149944075 0.08333333333333 0.25318142616796 78.960 > 12 68 Se 0.39432149944075 0.41666666666667 0.25318142616796 78.960 > 12 69 Se 0.39432149944075 0.75000000000000 0.25318142616796 78.960 > 12 70 Se 0.39432149944075 0.08333333333333 0.75318142616796 78.960 > 12 71 Se 0.39432149944075 0.41666666666667 0.75318142616796 78.960 > 12 72 Se 0.39432149944075 0.75000000000000 0.75318142616796 78.960 > 12 73 Se 0.60567850055925 0.25000000000000 0.24681857383204 78.960 > 13 74 Se 0.60567850055925 0.58333333333333 0.24681857383204 78.960 > 13 75 Se 0.60567850055925 0.91666666666667 0.24681857383204 78.960 > 13 76 Se 0.60567850055925 0.25000000000000 0.74681857383204 78.960 > 13 77 Se 0.60567850055925 0.58333333333333 0.74681857383204 78.960 > 13 78 Se 0.60567850055925 0.91666666666667 0.74681857383204 78.960 > 13 79 Se 0.67207104096071 0.25000000000000 0.47649163446849 78.960 > 14 80 Se 0.67207104096071 0.58333333333333 0.47649163446849 78.960 > 14 81 Se 0.67207104096071 0.91666666666667 0.47649163446849 78.960 > 14 82 Se 0.67207104096071 0.25000000000000 0.97649163446849 78.960 > 14 83 Se 0.67207104096071 0.58333333333333 0.97649163446849 78.960 > 14 84 Se 0.67207104096071 0.91666666666667 0.97649163446849 78.960 > 14 85 Se 0.82792895903929 0.08333333333333 0.22649163446849 78.960 > 15 86 Se 0.82792895903929 0.41666666666667 0.22649163446849 78.960 > 15 87 Se 0.82792895903929 0.75000000000000 0.22649163446849 78.960 > 15 88 Se 0.82792895903929 0.08333333333333 0.72649163446849 78.960 > 15 89 Se 0.82792895903929 0.41666666666667 0.72649163446849 78.960 > 15 90 Se 0.82792895903929 0.75000000000000 0.72649163446849 78.960 > 15 91 Se 0.89432149944075 0.08333333333333 0.49681857383204 78.960 > 16 92 Se 0.89432149944075 0.41666666666667 0.49681857383204 78.960 > 16 93 Se 0.89432149944075 0.75000000000000 0.49681857383204 78.960 > 16 94 Se 0.89432149944075 0.08333333333333 0.99681857383204 78.960 > 16 95 Se 0.89432149944075 0.41666666666667 0.99681857383204 78.960 > 16 96 Se 0.89432149944075 0.75000000000000 0.99681857383204 78.960 > 16 *97 O 0.03317217076797 0.08333333333333 0.18445651998226 15.999 > 17 98 O 0.03317217076797 0.41666666666667 0.18445651998226 15.999 > 17 99 O 0.03317217076797 0.75000000000000 0.18445651998226 15.999 > 17 100 O 0.03317217076797 0.08333333333333 0.68445651998225 15.999 > 17 101 O 0.03317217076797 0.41666666666667 0.68445651998225 15.999 > 17 102 O 0.03317217076797 0.75000000000000 0.68445651998225 15.999 > 17 103 O 0.46682782923203 0.25000000000000 0.43445651998225 15.999 > 18 104 O 0.46682782923203 0.58333333333333 0.43445651998225 15.999 > 18 105 O 0.46682782923203 0.91666666666667 0.43445651998225 15.999 > 18 106 O 0.46682782923203 0.25000000000000 0.93445651998225 15.999 > 18 107 O 0.46682782923203 0.58333333333333 0.93445651998225 15.999 > 18 108 O 0.46682782923203 0.91666666666667 0.93445651998225 15.999 > 18 109 O 0.53317217076797 0.08333333333333 0.06554348001775 15.999 > 19 110 O 0.53317217076797 0.41666666666667 0.06554348001775 15.999 > 19 111 O 0.53317217076797 0.75000000000000 0.06554348001775 15.999 > 19 112 O 0.53317217076797 0.08333333333333 0.56554348001775 15.999 > 19 113 O 0.53317217076797 0.41666666666667 0.56554348001775 15.999 > 19 114 O 0.53317217076797 0.75000000000000 0.56554348001775 15.999 > 19 115 O 0.96682782923203 0.25000000000000 0.31554348001775 15.999 > 20 116 O 0.96682782923203 0.58333333333333 0.31554348001775 15.999 > 20 117 O 0.96682782923203 0.91666666666667 0.31554348001775 15.999 > 20 118 O 0.96682782923203 0.25000000000000 0.81554348001775 15.999 > 20 119 O 0.96682782923203 0.58333333333333 0.81554348001775 15.999 > 20 120 O 0.96682782923203 0.91666666666667 0.81554348001775 15.999 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5882269 0.0000000 0.0000000 0.0000000 7.3609576 0.0000000 0.0000000 0.0000000 7.6367416 -------------------------- Born effective charges -------------------------- 1 La 3.7764668 0.0000000 -0.1125421 0.0000000 4.6581869 0.0000000 0.1067811 0.0000000 4.4815007 2 La 4.0287643 0.0000000 -0.1236054 0.0000000 4.3507439 0.0000000 -0.3102841 0.0000000 4.0961768 3 La 4.0287643 0.0000000 0.1236054 0.0000000 4.3507439 0.0000000 0.3102841 0.0000000 4.0961768 4 La 3.7764668 0.0000000 0.1125421 0.0000000 4.6581869 0.0000000 -0.1067811 0.0000000 4.4815007 5 La 3.7764668 0.0000000 0.1125421 0.0000000 4.6581869 0.0000000 -0.1067811 0.0000000 4.4815007 6 La 4.0287643 0.0000000 0.1236054 0.0000000 4.3507439 0.0000000 0.3102841 0.0000000 4.0961768 7 La 4.0287643 0.0000000 -0.1236054 0.0000000 4.3507439 0.0000000 -0.3102841 0.0000000 4.0961768 8 La 3.7764668 0.0000000 -0.1125421 0.0000000 4.6581869 0.0000000 0.1067811 0.0000000 4.4815007 9 Se -2.0319305 0.0000000 -0.2400906 0.0000000 -2.8544341 0.0000000 -0.4843777 0.0000000 -2.8672484 10 Se -2.3659188 0.0000000 -0.2543915 0.0000000 -2.8724764 0.0000000 -0.2350619 0.0000000 -2.7626431 11 Se -2.3659188 0.0000000 0.2543915 0.0000000 -2.8724764 0.0000000 0.2350619 0.0000000 -2.7626431 12 Se -2.0319305 0.0000000 0.2400906 0.0000000 -2.8544341 0.0000000 0.4843777 0.0000000 -2.8672484 13 Se -2.0319305 0.0000000 0.2400906 0.0000000 -2.8544341 0.0000000 0.4843777 0.0000000 -2.8672484 14 Se -2.3659188 0.0000000 0.2543915 0.0000000 -2.8724764 0.0000000 0.2350619 0.0000000 -2.7626431 15 Se -2.3659188 0.0000000 -0.2543915 0.0000000 -2.8724764 0.0000000 -0.2350619 0.0000000 -2.7626431 16 Se -2.0319305 0.0000000 -0.2400906 0.0000000 -2.8544341 0.0000000 -0.4843777 0.0000000 -2.8672484 17 O -3.4073818 0.0000000 0.1372857 0.0000000 -3.2820203 0.0000000 0.1094884 0.0000000 -2.9477859 18 O -3.4073818 0.0000000 -0.1372857 0.0000000 -3.2820203 0.0000000 -0.1094884 0.0000000 -2.9477859 19 O -3.4073818 0.0000000 -0.1372857 0.0000000 -3.2820203 0.0000000 -0.1094884 0.0000000 -2.9477859 20 O -3.4073818 0.0000000 0.1372857 0.0000000 -3.2820203 0.0000000 0.1094884 0.0000000 -2.9477859 ---------------------------------------------------------------------------- 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: 2.149 Solver_block: 200 / 320 - Time: 2.166 Solver_block: 300 / 320 - Time: 2.171 Solver_block: 320 / 320 - Time: 0.536 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.059 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) 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 22:35:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:35:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.215759259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.144105860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.281348070000000 Atomic positions (fractional): 1 La 0.03611769637297 0.25000000000000 0.70088271103231 138.905 2 La 0.16927225911245 0.25000000000000 0.25953712847986 138.905 3 La 0.33072774088755 0.75000000000000 0.75953712847986 138.905 4 La 0.46388230362703 0.75000000000000 0.20088271103231 138.905 5 La 0.53611769637297 0.25000000000000 0.79911728896769 138.905 6 La 0.66927225911245 0.25000000000000 0.24046287152014 138.905 7 La 0.83072774088755 0.75000000000000 0.74046287152014 138.905 8 La 0.96388230362703 0.75000000000000 0.29911728896769 138.905 9 Se 0.10567850055925 0.75000000000000 0.00636285233591 78.960 10 Se 0.17207104096070 0.75000000000000 0.54701673106303 78.960 11 Se 0.32792895903929 0.25000000000000 0.04701673106303 78.960 12 Se 0.39432149944075 0.25000000000000 0.50636285233591 78.960 13 Se 0.60567850055925 0.75000000000000 0.49363714766409 78.960 14 Se 0.67207104096071 0.75000000000000 0.95298326893697 78.960 15 Se 0.82792895903929 0.25000000000000 0.45298326893697 78.960 16 Se 0.89432149944075 0.25000000000000 0.99363714766409 78.960 17 O 0.03317217076797 0.25000000000000 0.36891303996451 15.999 18 O 0.46682782923203 0.75000000000000 0.86891303996451 15.999 19 O 0.53317217076797 0.25000000000000 0.13108696003549 15.999 20 O 0.96682782923203 0.75000000000000 0.63108696003549 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.215759259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.432317579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.562696140000000 Atomic positions (fractional): 1 La 0.03611769637297 0.08333333333333 0.35044135551616 138.905 > 1 2 La 0.03611769637297 0.41666666666667 0.35044135551616 138.905 > 1 3 La 0.03611769637297 0.75000000000000 0.35044135551616 138.905 > 1 4 La 0.03611769637297 0.08333333333333 0.85044135551615 138.905 > 1 5 La 0.03611769637297 0.41666666666667 0.85044135551615 138.905 > 1 6 La 0.03611769637297 0.75000000000000 0.85044135551615 138.905 > 1 7 La 0.16927225911245 0.08333333333333 0.12976856423993 138.905 > 7 8 La 0.16927225911245 0.41666666666667 0.12976856423993 138.905 > 7 9 La 0.16927225911245 0.75000000000000 0.12976856423993 138.905 > 7 10 La 0.16927225911245 0.08333333333333 0.62976856423993 138.905 > 7 11 La 0.16927225911245 0.41666666666667 0.62976856423993 138.905 > 7 12 La 0.16927225911245 0.75000000000000 0.62976856423993 138.905 > 7 13 La 0.33072774088755 0.25000000000000 0.37976856423993 138.905 > 13 14 La 0.33072774088755 0.58333333333333 0.37976856423993 138.905 > 13 15 La 0.33072774088755 0.91666666666667 0.37976856423993 138.905 > 13 16 La 0.33072774088755 0.25000000000000 0.87976856423993 138.905 > 13 17 La 0.33072774088755 0.58333333333333 0.87976856423993 138.905 > 13 18 La 0.33072774088755 0.91666666666667 0.87976856423993 138.905 > 13 19 La 0.46388230362703 0.25000000000000 0.10044135551616 138.905 > 19 20 La 0.46388230362703 0.58333333333333 0.10044135551616 138.905 > 19 21 La 0.46388230362703 0.91666666666667 0.10044135551616 138.905 > 19 22 La 0.46388230362703 0.25000000000000 0.60044135551615 138.905 > 19 23 La 0.46388230362703 0.58333333333333 0.60044135551615 138.905 > 19 24 La 0.46388230362703 0.91666666666667 0.60044135551615 138.905 > 19 25 La 0.53611769637297 0.08333333333333 0.39955864448384 138.905 > 25 26 La 0.53611769637297 0.41666666666667 0.39955864448384 138.905 > 25 27 La 0.53611769637297 0.75000000000000 0.39955864448384 138.905 > 25 28 La 0.53611769637297 0.08333333333333 0.89955864448385 138.905 > 25 29 La 0.53611769637297 0.41666666666667 0.89955864448385 138.905 > 25 30 La 0.53611769637297 0.75000000000000 0.89955864448385 138.905 > 25 31 La 0.66927225911245 0.08333333333333 0.12023143576007 138.905 > 31 32 La 0.66927225911245 0.41666666666667 0.12023143576007 138.905 > 31 33 La 0.66927225911245 0.75000000000000 0.12023143576007 138.905 > 31 34 La 0.66927225911245 0.08333333333333 0.62023143576007 138.905 > 31 35 La 0.66927225911245 0.41666666666667 0.62023143576007 138.905 > 31 36 La 0.66927225911245 0.75000000000000 0.62023143576007 138.905 > 31 37 La 0.83072774088755 0.25000000000000 0.37023143576007 138.905 > 37 38 La 0.83072774088755 0.58333333333333 0.37023143576007 138.905 > 37 39 La 0.83072774088755 0.91666666666667 0.37023143576007 138.905 > 37 40 La 0.83072774088755 0.25000000000000 0.87023143576007 138.905 > 37 41 La 0.83072774088755 0.58333333333333 0.87023143576007 138.905 > 37 42 La 0.83072774088755 0.91666666666667 0.87023143576007 138.905 > 37 43 La 0.96388230362703 0.25000000000000 0.14955864448385 138.905 > 43 44 La 0.96388230362703 0.58333333333333 0.14955864448385 138.905 > 43 45 La 0.96388230362703 0.91666666666667 0.14955864448385 138.905 > 43 46 La 0.96388230362703 0.25000000000000 0.64955864448385 138.905 > 43 47 La 0.96388230362703 0.58333333333333 0.64955864448385 138.905 > 43 48 La 0.96388230362703 0.91666666666667 0.64955864448385 138.905 > 43 49 Se 0.10567850055925 0.25000000000000 0.00318142616796 78.960 > 49 50 Se 0.10567850055925 0.58333333333333 0.00318142616796 78.960 > 49 51 Se 0.10567850055925 0.91666666666667 0.00318142616796 78.960 > 49 52 Se 0.10567850055925 0.25000000000000 0.50318142616796 78.960 > 49 53 Se 0.10567850055925 0.58333333333333 0.50318142616796 78.960 > 49 54 Se 0.10567850055925 0.91666666666667 0.50318142616796 78.960 > 49 55 Se 0.17207104096070 0.25000000000000 0.27350836553151 78.960 > 55 56 Se 0.17207104096070 0.58333333333333 0.27350836553151 78.960 > 55 57 Se 0.17207104096070 0.91666666666667 0.27350836553151 78.960 > 55 58 Se 0.17207104096070 0.25000000000000 0.77350836553151 78.960 > 55 59 Se 0.17207104096070 0.58333333333333 0.77350836553151 78.960 > 55 60 Se 0.17207104096070 0.91666666666667 0.77350836553151 78.960 > 55 61 Se 0.32792895903929 0.08333333333333 0.02350836553151 78.960 > 61 62 Se 0.32792895903929 0.41666666666667 0.02350836553151 78.960 > 61 63 Se 0.32792895903929 0.75000000000000 0.02350836553151 78.960 > 61 64 Se 0.32792895903929 0.08333333333333 0.52350836553151 78.960 > 61 65 Se 0.32792895903929 0.41666666666667 0.52350836553151 78.960 > 61 66 Se 0.32792895903929 0.75000000000000 0.52350836553151 78.960 > 61 67 Se 0.39432149944075 0.08333333333333 0.25318142616796 78.960 > 67 68 Se 0.39432149944075 0.41666666666667 0.25318142616796 78.960 > 67 69 Se 0.39432149944075 0.75000000000000 0.25318142616796 78.960 > 67 70 Se 0.39432149944075 0.08333333333333 0.75318142616796 78.960 > 67 71 Se 0.39432149944075 0.41666666666667 0.75318142616796 78.960 > 67 72 Se 0.39432149944075 0.75000000000000 0.75318142616796 78.960 > 67 73 Se 0.60567850055925 0.25000000000000 0.24681857383204 78.960 > 73 74 Se 0.60567850055925 0.58333333333333 0.24681857383204 78.960 > 73 75 Se 0.60567850055925 0.91666666666667 0.24681857383204 78.960 > 73 76 Se 0.60567850055925 0.25000000000000 0.74681857383204 78.960 > 73 77 Se 0.60567850055925 0.58333333333333 0.74681857383204 78.960 > 73 78 Se 0.60567850055925 0.91666666666667 0.74681857383204 78.960 > 73 79 Se 0.67207104096071 0.25000000000000 0.47649163446849 78.960 > 79 80 Se 0.67207104096071 0.58333333333333 0.47649163446849 78.960 > 79 81 Se 0.67207104096071 0.91666666666667 0.47649163446849 78.960 > 79 82 Se 0.67207104096071 0.25000000000000 0.97649163446849 78.960 > 79 83 Se 0.67207104096071 0.58333333333333 0.97649163446849 78.960 > 79 84 Se 0.67207104096071 0.91666666666667 0.97649163446849 78.960 > 79 85 Se 0.82792895903929 0.08333333333333 0.22649163446849 78.960 > 85 86 Se 0.82792895903929 0.41666666666667 0.22649163446849 78.960 > 85 87 Se 0.82792895903929 0.75000000000000 0.22649163446849 78.960 > 85 88 Se 0.82792895903929 0.08333333333333 0.72649163446849 78.960 > 85 89 Se 0.82792895903929 0.41666666666667 0.72649163446849 78.960 > 85 90 Se 0.82792895903929 0.75000000000000 0.72649163446849 78.960 > 85 91 Se 0.89432149944075 0.08333333333333 0.49681857383204 78.960 > 91 92 Se 0.89432149944075 0.41666666666667 0.49681857383204 78.960 > 91 93 Se 0.89432149944075 0.75000000000000 0.49681857383204 78.960 > 91 94 Se 0.89432149944075 0.08333333333333 0.99681857383204 78.960 > 91 95 Se 0.89432149944075 0.41666666666667 0.99681857383204 78.960 > 91 96 Se 0.89432149944075 0.75000000000000 0.99681857383204 78.960 > 91 97 O 0.03317217076797 0.08333333333333 0.18445651998226 15.999 > 97 98 O 0.03317217076797 0.41666666666667 0.18445651998226 15.999 > 97 99 O 0.03317217076797 0.75000000000000 0.18445651998226 15.999 > 97 100 O 0.03317217076797 0.08333333333333 0.68445651998225 15.999 > 97 101 O 0.03317217076797 0.41666666666667 0.68445651998225 15.999 > 97 102 O 0.03317217076797 0.75000000000000 0.68445651998225 15.999 > 97 103 O 0.46682782923203 0.25000000000000 0.43445651998225 15.999 > 103 104 O 0.46682782923203 0.58333333333333 0.43445651998225 15.999 > 103 105 O 0.46682782923203 0.91666666666667 0.43445651998225 15.999 > 103 106 O 0.46682782923203 0.25000000000000 0.93445651998225 15.999 > 103 107 O 0.46682782923203 0.58333333333333 0.93445651998225 15.999 > 103 108 O 0.46682782923203 0.91666666666667 0.93445651998225 15.999 > 103 109 O 0.53317217076797 0.08333333333333 0.06554348001775 15.999 > 109 110 O 0.53317217076797 0.41666666666667 0.06554348001775 15.999 > 109 111 O 0.53317217076797 0.75000000000000 0.06554348001775 15.999 > 109 112 O 0.53317217076797 0.08333333333333 0.56554348001775 15.999 > 109 113 O 0.53317217076797 0.41666666666667 0.56554348001775 15.999 > 109 114 O 0.53317217076797 0.75000000000000 0.56554348001775 15.999 > 109 115 O 0.96682782923203 0.25000000000000 0.31554348001775 15.999 > 115 116 O 0.96682782923203 0.58333333333333 0.31554348001775 15.999 > 115 117 O 0.96682782923203 0.91666666666667 0.31554348001775 15.999 > 115 118 O 0.96682782923203 0.25000000000000 0.81554348001775 15.999 > 115 119 O 0.96682782923203 0.58333333333333 0.81554348001775 15.999 > 115 120 O 0.96682782923203 0.91666666666667 0.81554348001775 15.999 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.5882269 0.0000000 0.0000000 0.0000000 7.3609576 0.0000000 0.0000000 0.0000000 7.6367416 -------------------------- Born effective charges -------------------------- 1 La 3.7764668 0.0000000 -0.1125421 0.0000000 4.6581869 0.0000000 0.1067811 0.0000000 4.4815007 2 La 4.0287643 0.0000000 -0.1236054 0.0000000 4.3507439 0.0000000 -0.3102841 0.0000000 4.0961768 3 La 4.0287643 0.0000000 0.1236054 0.0000000 4.3507439 0.0000000 0.3102841 0.0000000 4.0961768 4 La 3.7764668 0.0000000 0.1125421 0.0000000 4.6581869 0.0000000 -0.1067811 0.0000000 4.4815007 5 La 3.7764668 0.0000000 0.1125421 0.0000000 4.6581869 0.0000000 -0.1067811 0.0000000 4.4815007 6 La 4.0287643 0.0000000 0.1236054 0.0000000 4.3507439 0.0000000 0.3102841 0.0000000 4.0961768 7 La 4.0287643 0.0000000 -0.1236054 0.0000000 4.3507439 0.0000000 -0.3102841 0.0000000 4.0961768 8 La 3.7764668 0.0000000 -0.1125421 0.0000000 4.6581869 0.0000000 0.1067811 0.0000000 4.4815007 9 Se -2.0319305 0.0000000 -0.2400906 0.0000000 -2.8544341 0.0000000 -0.4843777 0.0000000 -2.8672484 10 Se -2.3659188 0.0000000 -0.2543915 0.0000000 -2.8724764 0.0000000 -0.2350619 0.0000000 -2.7626431 11 Se -2.3659188 0.0000000 0.2543915 0.0000000 -2.8724764 0.0000000 0.2350619 0.0000000 -2.7626431 12 Se -2.0319305 0.0000000 0.2400906 0.0000000 -2.8544341 0.0000000 0.4843777 0.0000000 -2.8672484 13 Se -2.0319305 0.0000000 0.2400906 0.0000000 -2.8544341 0.0000000 0.4843777 0.0000000 -2.8672484 14 Se -2.3659188 0.0000000 0.2543915 0.0000000 -2.8724764 0.0000000 0.2350619 0.0000000 -2.7626431 15 Se -2.3659188 0.0000000 -0.2543915 0.0000000 -2.8724764 0.0000000 -0.2350619 0.0000000 -2.7626431 16 Se -2.0319305 0.0000000 -0.2400906 0.0000000 -2.8544341 0.0000000 -0.4843777 0.0000000 -2.8672484 17 O -3.4073818 0.0000000 0.1372857 0.0000000 -3.2820203 0.0000000 0.1094884 0.0000000 -2.9477859 18 O -3.4073818 0.0000000 -0.1372857 0.0000000 -3.2820203 0.0000000 -0.1094884 0.0000000 -2.9477859 19 O -3.4073818 0.0000000 -0.1372857 0.0000000 -3.2820203 0.0000000 -0.1094884 0.0000000 -2.9477859 20 O -3.4073818 0.0000000 0.1372857 0.0000000 -3.2820203 0.0000000 0.1094884 0.0000000 -2.9477859 ---------------------------------------------------------------------------- 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[ 7, 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[ 55, 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 (zxz) -0.00000000 (zxz) -0.00000000 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 22:35:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:35:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 16.215759259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.144105860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.281348070000000 Atomic positions (fractional): 1 La 0.03611769637297 0.25000000000000 0.70088271103231 138.905 2 La 0.16927225911245 0.25000000000000 0.25953712847986 138.905 3 La 0.33072774088755 0.75000000000000 0.75953712847986 138.905 4 La 0.46388230362703 0.75000000000000 0.20088271103231 138.905 5 La 0.53611769637297 0.25000000000000 0.79911728896769 138.905 6 La 0.66927225911245 0.25000000000000 0.24046287152014 138.905 7 La 0.83072774088755 0.75000000000000 0.74046287152014 138.905 8 La 0.96388230362703 0.75000000000000 0.29911728896769 138.905 9 Se 0.10567850055925 0.75000000000000 0.00636285233591 78.960 10 Se 0.17207104096070 0.75000000000000 0.54701673106303 78.960 11 Se 0.32792895903929 0.25000000000000 0.04701673106303 78.960 12 Se 0.39432149944075 0.25000000000000 0.50636285233591 78.960 13 Se 0.60567850055925 0.75000000000000 0.49363714766409 78.960 14 Se 0.67207104096071 0.75000000000000 0.95298326893697 78.960 15 Se 0.82792895903929 0.25000000000000 0.45298326893697 78.960 16 Se 0.89432149944075 0.25000000000000 0.99363714766409 78.960 17 O 0.03317217076797 0.25000000000000 0.36891303996451 15.999 18 O 0.46682782923203 0.75000000000000 0.86891303996451 15.999 19 O 0.53317217076797 0.25000000000000 0.13108696003549 15.999 20 O 0.96682782923203 0.75000000000000 0.63108696003549 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.215759259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.432317579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.562696140000000 Atomic positions (fractional): 1 La 0.03611769637297 0.08333333333333 0.35044135551616 138.905 > 1 2 La 0.03611769637297 0.41666666666667 0.35044135551616 138.905 > 1 3 La 0.03611769637297 0.75000000000000 0.35044135551616 138.905 > 1 4 La 0.03611769637297 0.08333333333333 0.85044135551615 138.905 > 1 5 La 0.03611769637297 0.41666666666667 0.85044135551615 138.905 > 1 6 La 0.03611769637297 0.75000000000000 0.85044135551615 138.905 > 1 7 La 0.16927225911245 0.08333333333333 0.12976856423993 138.905 > 7 8 La 0.16927225911245 0.41666666666667 0.12976856423993 138.905 > 7 9 La 0.16927225911245 0.75000000000000 0.12976856423993 138.905 > 7 10 La 0.16927225911245 0.08333333333333 0.62976856423993 138.905 > 7 11 La 0.16927225911245 0.41666666666667 0.62976856423993 138.905 > 7 12 La 0.16927225911245 0.75000000000000 0.62976856423993 138.905 > 7 13 La 0.33072774088755 0.25000000000000 0.37976856423993 138.905 > 13 14 La 0.33072774088755 0.58333333333333 0.37976856423993 138.905 > 13 15 La 0.33072774088755 0.91666666666667 0.37976856423993 138.905 > 13 16 La 0.33072774088755 0.25000000000000 0.87976856423993 138.905 > 13 17 La 0.33072774088755 0.58333333333333 0.87976856423993 138.905 > 13 18 La 0.33072774088755 0.91666666666667 0.87976856423993 138.905 > 13 19 La 0.46388230362703 0.25000000000000 0.10044135551616 138.905 > 19 20 La 0.46388230362703 0.58333333333333 0.10044135551616 138.905 > 19 21 La 0.46388230362703 0.91666666666667 0.10044135551616 138.905 > 19 22 La 0.46388230362703 0.25000000000000 0.60044135551615 138.905 > 19 23 La 0.46388230362703 0.58333333333333 0.60044135551615 138.905 > 19 24 La 0.46388230362703 0.91666666666667 0.60044135551615 138.905 > 19 25 La 0.53611769637297 0.08333333333333 0.39955864448384 138.905 > 25 26 La 0.53611769637297 0.41666666666667 0.39955864448384 138.905 > 25 27 La 0.53611769637297 0.75000000000000 0.39955864448384 138.905 > 25 28 La 0.53611769637297 0.08333333333333 0.89955864448385 138.905 > 25 29 La 0.53611769637297 0.41666666666667 0.89955864448385 138.905 > 25 30 La 0.53611769637297 0.75000000000000 0.89955864448385 138.905 > 25 31 La 0.66927225911245 0.08333333333333 0.12023143576007 138.905 > 31 32 La 0.66927225911245 0.41666666666667 0.12023143576007 138.905 > 31 33 La 0.66927225911245 0.75000000000000 0.12023143576007 138.905 > 31 34 La 0.66927225911245 0.08333333333333 0.62023143576007 138.905 > 31 35 La 0.66927225911245 0.41666666666667 0.62023143576007 138.905 > 31 36 La 0.66927225911245 0.75000000000000 0.62023143576007 138.905 > 31 37 La 0.83072774088755 0.25000000000000 0.37023143576007 138.905 > 37 38 La 0.83072774088755 0.58333333333333 0.37023143576007 138.905 > 37 39 La 0.83072774088755 0.91666666666667 0.37023143576007 138.905 > 37 40 La 0.83072774088755 0.25000000000000 0.87023143576007 138.905 > 37 41 La 0.83072774088755 0.58333333333333 0.87023143576007 138.905 > 37 42 La 0.83072774088755 0.91666666666667 0.87023143576007 138.905 > 37 43 La 0.96388230362703 0.25000000000000 0.14955864448385 138.905 > 43 44 La 0.96388230362703 0.58333333333333 0.14955864448385 138.905 > 43 45 La 0.96388230362703 0.91666666666667 0.14955864448385 138.905 > 43 46 La 0.96388230362703 0.25000000000000 0.64955864448385 138.905 > 43 47 La 0.96388230362703 0.58333333333333 0.64955864448385 138.905 > 43 48 La 0.96388230362703 0.91666666666667 0.64955864448385 138.905 > 43 49 Se 0.10567850055925 0.25000000000000 0.00318142616796 78.960 > 49 50 Se 0.10567850055925 0.58333333333333 0.00318142616796 78.960 > 49 51 Se 0.10567850055925 0.91666666666667 0.00318142616796 78.960 > 49 52 Se 0.10567850055925 0.25000000000000 0.50318142616796 78.960 > 49 53 Se 0.10567850055925 0.58333333333333 0.50318142616796 78.960 > 49 54 Se 0.10567850055925 0.91666666666667 0.50318142616796 78.960 > 49 55 Se 0.17207104096070 0.25000000000000 0.27350836553151 78.960 > 55 56 Se 0.17207104096070 0.58333333333333 0.27350836553151 78.960 > 55 57 Se 0.17207104096070 0.91666666666667 0.27350836553151 78.960 > 55 58 Se 0.17207104096070 0.25000000000000 0.77350836553151 78.960 > 55 59 Se 0.17207104096070 0.58333333333333 0.77350836553151 78.960 > 55 60 Se 0.17207104096070 0.91666666666667 0.77350836553151 78.960 > 55 61 Se 0.32792895903929 0.08333333333333 0.02350836553151 78.960 > 61 62 Se 0.32792895903929 0.41666666666667 0.02350836553151 78.960 > 61 63 Se 0.32792895903929 0.75000000000000 0.02350836553151 78.960 > 61 64 Se 0.32792895903929 0.08333333333333 0.52350836553151 78.960 > 61 65 Se 0.32792895903929 0.41666666666667 0.52350836553151 78.960 > 61 66 Se 0.32792895903929 0.75000000000000 0.52350836553151 78.960 > 61 67 Se 0.39432149944075 0.08333333333333 0.25318142616796 78.960 > 67 68 Se 0.39432149944075 0.41666666666667 0.25318142616796 78.960 > 67 69 Se 0.39432149944075 0.75000000000000 0.25318142616796 78.960 > 67 70 Se 0.39432149944075 0.08333333333333 0.75318142616796 78.960 > 67 71 Se 0.39432149944075 0.41666666666667 0.75318142616796 78.960 > 67 72 Se 0.39432149944075 0.75000000000000 0.75318142616796 78.960 > 67 73 Se 0.60567850055925 0.25000000000000 0.24681857383204 78.960 > 73 74 Se 0.60567850055925 0.58333333333333 0.24681857383204 78.960 > 73 75 Se 0.60567850055925 0.91666666666667 0.24681857383204 78.960 > 73 76 Se 0.60567850055925 0.25000000000000 0.74681857383204 78.960 > 73 77 Se 0.60567850055925 0.58333333333333 0.74681857383204 78.960 > 73 78 Se 0.60567850055925 0.91666666666667 0.74681857383204 78.960 > 73 79 Se 0.67207104096071 0.25000000000000 0.47649163446849 78.960 > 79 80 Se 0.67207104096071 0.58333333333333 0.47649163446849 78.960 > 79 81 Se 0.67207104096071 0.91666666666667 0.47649163446849 78.960 > 79 82 Se 0.67207104096071 0.25000000000000 0.97649163446849 78.960 > 79 83 Se 0.67207104096071 0.58333333333333 0.97649163446849 78.960 > 79 84 Se 0.67207104096071 0.91666666666667 0.97649163446849 78.960 > 79 85 Se 0.82792895903929 0.08333333333333 0.22649163446849 78.960 > 85 86 Se 0.82792895903929 0.41666666666667 0.22649163446849 78.960 > 85 87 Se 0.82792895903929 0.75000000000000 0.22649163446849 78.960 > 85 88 Se 0.82792895903929 0.08333333333333 0.72649163446849 78.960 > 85 89 Se 0.82792895903929 0.41666666666667 0.72649163446849 78.960 > 85 90 Se 0.82792895903929 0.75000000000000 0.72649163446849 78.960 > 85 91 Se 0.89432149944075 0.08333333333333 0.49681857383204 78.960 > 91 92 Se 0.89432149944075 0.41666666666667 0.49681857383204 78.960 > 91 93 Se 0.89432149944075 0.75000000000000 0.49681857383204 78.960 > 91 94 Se 0.89432149944075 0.08333333333333 0.99681857383204 78.960 > 91 95 Se 0.89432149944075 0.41666666666667 0.99681857383204 78.960 > 91 96 Se 0.89432149944075 0.75000000000000 0.99681857383204 78.960 > 91 97 O 0.03317217076797 0.08333333333333 0.18445651998226 15.999 > 97 98 O 0.03317217076797 0.41666666666667 0.18445651998226 15.999 > 97 99 O 0.03317217076797 0.75000000000000 0.18445651998226 15.999 > 97 100 O 0.03317217076797 0.08333333333333 0.68445651998225 15.999 > 97 101 O 0.03317217076797 0.41666666666667 0.68445651998225 15.999 > 97 102 O 0.03317217076797 0.75000000000000 0.68445651998225 15.999 > 97 103 O 0.46682782923203 0.25000000000000 0.43445651998225 15.999 > 103 104 O 0.46682782923203 0.58333333333333 0.43445651998225 15.999 > 103 105 O 0.46682782923203 0.91666666666667 0.43445651998225 15.999 > 103 106 O 0.46682782923203 0.25000000000000 0.93445651998225 15.999 > 103 107 O 0.46682782923203 0.58333333333333 0.93445651998225 15.999 > 103 108 O 0.46682782923203 0.91666666666667 0.93445651998225 15.999 > 103 109 O 0.53317217076797 0.08333333333333 0.06554348001775 15.999 > 109 110 O 0.53317217076797 0.41666666666667 0.06554348001775 15.999 > 109 111 O 0.53317217076797 0.75000000000000 0.06554348001775 15.999 > 109 112 O 0.53317217076797 0.08333333333333 0.56554348001775 15.999 > 109 113 O 0.53317217076797 0.41666666666667 0.56554348001775 15.999 > 109 114 O 0.53317217076797 0.75000000000000 0.56554348001775 15.999 > 109 115 O 0.96682782923203 0.25000000000000 0.31554348001775 15.999 > 115 116 O 0.96682782923203 0.58333333333333 0.31554348001775 15.999 > 115 117 O 0.96682782923203 0.91666666666667 0.31554348001775 15.999 > 115 118 O 0.96682782923203 0.25000000000000 0.81554348001775 15.999 > 115 119 O 0.96682782923203 0.58333333333333 0.81554348001775 15.999 > 115 120 O 0.96682782923203 0.91666666666667 0.81554348001775 15.999 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.5882269 0.0000000 0.0000000 0.0000000 7.3609576 0.0000000 0.0000000 0.0000000 7.6367416 -------------------------- Born effective charges -------------------------- 1 La 3.7764668 0.0000000 -0.1125421 0.0000000 4.6581869 0.0000000 0.1067811 0.0000000 4.4815007 2 La 4.0287643 0.0000000 -0.1236054 0.0000000 4.3507439 0.0000000 -0.3102841 0.0000000 4.0961768 3 La 4.0287643 0.0000000 0.1236054 0.0000000 4.3507439 0.0000000 0.3102841 0.0000000 4.0961768 4 La 3.7764668 0.0000000 0.1125421 0.0000000 4.6581869 0.0000000 -0.1067811 0.0000000 4.4815007 5 La 3.7764668 0.0000000 0.1125421 0.0000000 4.6581869 0.0000000 -0.1067811 0.0000000 4.4815007 6 La 4.0287643 0.0000000 0.1236054 0.0000000 4.3507439 0.0000000 0.3102841 0.0000000 4.0961768 7 La 4.0287643 0.0000000 -0.1236054 0.0000000 4.3507439 0.0000000 -0.3102841 0.0000000 4.0961768 8 La 3.7764668 0.0000000 -0.1125421 0.0000000 4.6581869 0.0000000 0.1067811 0.0000000 4.4815007 9 Se -2.0319305 0.0000000 -0.2400906 0.0000000 -2.8544341 0.0000000 -0.4843777 0.0000000 -2.8672484 10 Se -2.3659188 0.0000000 -0.2543915 0.0000000 -2.8724764 0.0000000 -0.2350619 0.0000000 -2.7626431 11 Se -2.3659188 0.0000000 0.2543915 0.0000000 -2.8724764 0.0000000 0.2350619 0.0000000 -2.7626431 12 Se -2.0319305 0.0000000 0.2400906 0.0000000 -2.8544341 0.0000000 0.4843777 0.0000000 -2.8672484 13 Se -2.0319305 0.0000000 0.2400906 0.0000000 -2.8544341 0.0000000 0.4843777 0.0000000 -2.8672484 14 Se -2.3659188 0.0000000 0.2543915 0.0000000 -2.8724764 0.0000000 0.2350619 0.0000000 -2.7626431 15 Se -2.3659188 0.0000000 -0.2543915 0.0000000 -2.8724764 0.0000000 -0.2350619 0.0000000 -2.7626431 16 Se -2.0319305 0.0000000 -0.2400906 0.0000000 -2.8544341 0.0000000 -0.4843777 0.0000000 -2.8672484 17 O -3.4073818 0.0000000 0.1372857 0.0000000 -3.2820203 0.0000000 0.1094884 0.0000000 -2.9477859 18 O -3.4073818 0.0000000 -0.1372857 0.0000000 -3.2820203 0.0000000 -0.1094884 0.0000000 -2.9477859 19 O -3.4073818 0.0000000 -0.1372857 0.0000000 -3.2820203 0.0000000 -0.1094884 0.0000000 -2.9477859 20 O -3.4073818 0.0000000 0.1372857 0.0000000 -3.2820203 0.0000000 0.1094884 0.0000000 -2.9477859 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zxz) -0.00000000 (zxz) -0.00000000 (zzx) 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 ... [ 3 12 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.53, Number of G-points: 307, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 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 0.652 ( 0.000 0.000 0.000) 0.000 0.801 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 0.000 0.000) 0.000 1.423 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.683 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.840 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.408 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 3.937 ( 0.000 0.000 0.000) 0.000 4.297 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.405 ( 0.000 0.000 0.000) 0.000 4.460 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.801 ( 0.000 0.000 0.000) 0.000 4.847 ( 0.000 0.000 0.000) 0.000 4.852 ( 0.000 0.000 0.000) 0.000 4.948 ( 0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 5.302 ( 0.000 0.000 0.000) 0.000 5.311 ( 0.000 0.000 0.000) 0.000 5.397 ( 0.000 0.000 0.000) 0.000 5.830 ( 0.000 0.000 0.000) 0.000 8.524 ( 0.000 0.000 0.000) 0.000 8.535 ( 0.000 0.000 0.000) 0.000 9.455 ( 0.000 0.000 0.000) 0.000 9.474 ( 0.000 0.000 0.000) 0.000 9.654 ( 0.000 0.000 0.000) 0.000 9.872 ( 0.000 0.000 0.000) 0.000 9.901 ( 0.000 0.000 0.000) 0.000 9.912 ( 0.000 0.000 0.000) 0.000 11.652 ( 0.000 0.000 0.000) 0.000 11.723 ( 0.000 0.000 0.000) 0.000 11.803 ( 0.000 0.000 0.000) 0.000 13.269 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 14.217 0.000 0.000) 14.217 0.363 ( 17.413 0.000 0.000) 17.413 0.559 ( -8.713 0.000 0.000) 8.713 0.627 ( 16.902 0.000 0.000) 16.902 0.739 ( -2.837 0.000 0.000) 2.837 1.135 ( -16.386 0.000 0.000) 16.386 1.503 ( 7.607 0.000 0.000) 7.607 1.707 ( -10.085 0.000 0.000) 10.085 1.777 ( 1.348 0.000 0.000) 1.348 1.806 ( -1.164 0.000 0.000) 1.164 2.201 ( 15.251 0.000 0.000) 15.251 2.509 ( -12.536 0.000 0.000) 12.536 2.681 ( 0.742 0.000 0.000) 0.742 2.698 ( -0.708 0.000 0.000) 0.708 2.839 ( 5.263 0.000 0.000) 5.263 2.891 ( 0.485 0.000 0.000) 0.485 3.020 ( 0.676 0.000 0.000) 0.676 3.079 ( 0.104 0.000 0.000) 0.104 3.082 ( -0.102 0.000 0.000) 0.102 3.122 ( -8.606 0.000 0.000) 8.606 3.451 ( 3.074 0.000 0.000) 3.074 3.505 ( 7.619 0.000 0.000) 7.619 3.545 ( -6.580 0.000 0.000) 6.580 3.650 ( -5.143 0.000 0.000) 5.143 3.769 ( 1.114 0.000 0.000) 1.114 3.798 ( -1.498 0.000 0.000) 1.498 3.889 ( 1.855 0.000 0.000) 1.855 3.908 ( 1.119 0.000 0.000) 1.119 3.912 ( 1.020 0.000 0.000) 1.020 3.930 ( -0.638 0.000 0.000) 0.638 4.303 ( 0.577 0.000 0.000) 0.577 4.318 ( -0.786 0.000 0.000) 0.786 4.387 ( 0.667 0.000 0.000) 0.667 4.400 ( -0.460 0.000 0.000) 0.460 4.421 ( 3.358 0.000 0.000) 3.358 4.439 ( -0.073 0.000 0.000) 0.073 4.503 ( 7.531 0.000 0.000) 7.531 4.707 ( -8.727 0.000 0.000) 8.727 4.851 ( 0.681 0.000 0.000) 0.681 4.881 ( -2.367 0.000 0.000) 2.367 4.896 ( 3.584 0.000 0.000) 3.584 4.964 ( -1.882 0.000 0.000) 1.882 5.197 ( 1.527 0.000 0.000) 1.527 5.216 ( -0.368 0.000 0.000) 0.368 5.313 ( 1.036 0.000 0.000) 1.036 5.363 ( -2.899 0.000 0.000) 2.899 5.738 ( 3.484 0.000 0.000) 3.484 5.804 ( -2.453 0.000 0.000) 2.453 8.527 ( 0.247 0.000 0.000) 0.247 8.532 ( -0.250 0.000 0.000) 0.250 9.460 ( 0.403 0.000 0.000) 0.403 9.469 ( -0.409 0.000 0.000) 0.409 9.881 ( 0.808 0.000 0.000) 0.808 9.899 ( -0.847 0.000 0.000) 0.847 9.904 ( 0.246 0.000 0.000) 0.246 9.909 ( -0.243 0.000 0.000) 0.243 11.690 ( 3.356 0.000 0.000) 3.356 11.765 ( -3.316 0.000 0.000) 3.316 13.279 ( 0.873 0.000 0.000) 0.873 13.298 ( -0.847 0.000 0.000) 0.847 ======================= Grid point 3 (3/56) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 0.000 20.517 0.000) 20.517 0.414 ( 0.000 20.999 0.000) 20.999 0.866 ( 0.000 41.842 0.000) 41.842 0.889 ( 0.000 8.550 0.000) 8.550 1.032 ( 0.000 28.666 0.000) 28.666 1.106 ( 0.000 -13.291 0.000) 13.291 1.439 ( 0.000 1.896 0.000) 1.896 1.810 ( 0.000 0.390 0.000) 0.390 1.977 ( 0.000 13.828 0.000) 13.828 1.992 ( 0.000 16.269 0.000) 16.269 2.017 ( 0.000 0.721 0.000) 0.721 2.626 ( 0.000 -1.780 0.000) 1.780 2.734 ( 0.000 -0.537 0.000) 0.537 2.768 ( 0.000 4.443 0.000) 4.443 2.801 ( 0.000 2.017 0.000) 2.017 2.828 ( 0.000 -0.801 0.000) 0.801 3.069 ( 0.000 5.081 0.000) 5.081 3.144 ( 0.000 2.251 0.000) 2.251 3.169 ( 0.000 7.140 0.000) 7.140 3.267 ( 0.000 9.314 0.000) 9.314 3.394 ( 0.000 -1.343 0.000) 1.343 3.406 ( 0.000 0.167 0.000) 0.167 3.632 ( 0.000 -2.952 0.000) 2.952 3.704 ( 0.000 0.309 0.000) 0.309 3.711 ( 0.000 -6.975 0.000) 6.975 3.769 ( 0.000 -2.103 0.000) 2.103 3.796 ( 0.000 3.359 0.000) 3.359 3.850 ( 0.000 -1.443 0.000) 1.443 3.865 ( 0.000 3.254 0.000) 3.254 3.946 ( 0.000 3.483 0.000) 3.483 3.971 ( 0.000 3.235 0.000) 3.235 4.280 ( 0.000 -3.170 0.000) 3.170 4.418 ( 0.000 -0.975 0.000) 0.975 4.425 ( 0.000 2.111 0.000) 2.111 4.449 ( 0.000 3.856 0.000) 3.856 4.590 ( 0.000 16.410 0.000) 16.410 4.695 ( 0.000 -2.965 0.000) 2.965 4.777 ( 0.000 -2.719 0.000) 2.719 4.817 ( 0.000 -3.305 0.000) 3.305 4.874 ( 0.000 1.996 0.000) 1.996 4.931 ( 0.000 -1.348 0.000) 1.348 4.987 ( 0.000 -0.361 0.000) 0.361 5.219 ( 0.000 0.092 0.000) 0.092 5.282 ( 0.000 -1.714 0.000) 1.714 5.284 ( 0.000 -2.345 0.000) 2.345 5.314 ( 0.000 -7.170 0.000) 7.170 5.607 ( 0.000 2.631 0.000) 2.631 5.725 ( 0.000 -7.081 0.000) 7.081 8.880 ( 0.000 26.564 0.000) 26.564 9.327 ( 0.000 -19.355 0.000) 19.355 9.367 ( 0.000 -23.431 0.000) 23.431 9.410 ( 0.000 -4.381 0.000) 4.381 9.435 ( 0.000 -3.307 0.000) 3.307 10.256 ( 0.000 20.688 0.000) 20.688 10.446 ( 0.000 27.521 0.000) 27.521 10.727 ( 0.000 -8.379 0.000) 8.379 11.645 ( 0.000 -7.230 0.000) 7.230 11.753 ( 0.000 8.651 0.000) 8.651 11.860 ( 0.000 5.720 0.000) 5.720 12.946 ( 0.000 -29.347 0.000) 29.347 ======================= Grid point 4 (4/56) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 10.962 10.178 0.000) 14.959 0.542 ( 9.821 15.508 0.000) 18.356 0.789 ( -14.328 5.894 0.000) 15.493 0.804 ( -9.046 8.847 0.000) 12.654 1.041 ( 11.222 32.551 0.000) 34.431 1.180 ( -0.957 15.772 0.000) 15.801 1.509 ( 7.314 2.128 0.000) 7.617 1.699 ( -9.034 1.500 0.000) 9.157 1.970 ( -0.383 13.948 0.000) 13.954 1.981 ( -1.372 15.384 0.000) 15.445 2.163 ( 14.083 -1.566 0.000) 14.170 2.482 ( -13.640 -2.165 0.000) 13.810 2.731 ( 0.333 3.950 0.000) 3.964 2.753 ( -1.731 3.320 0.000) 3.744 2.818 ( 5.385 -1.216 0.000) 5.520 2.882 ( 1.208 -0.310 0.000) 1.248 3.042 ( -1.547 2.314 0.000) 2.783 3.083 ( -5.547 -1.070 0.000) 5.649 3.190 ( 1.705 8.808 0.000) 8.972 3.230 ( -2.197 11.186 0.000) 11.399 3.428 ( 3.059 -1.643 0.000) 3.473 3.492 ( 6.308 -0.204 0.000) 6.311 3.514 ( -5.642 -1.888 0.000) 5.949 3.605 ( -4.441 -1.279 0.000) 4.622 3.794 ( 1.859 0.308 0.000) 1.884 3.820 ( -0.790 1.549 0.000) 1.739 3.826 ( 3.103 -2.461 0.000) 3.961 3.855 ( 0.099 -1.979 0.000) 1.981 3.953 ( 0.549 2.991 0.000) 3.041 3.965 ( -0.546 3.086 0.000) 3.134 4.041 ( 11.574 -5.520 0.000) 12.823 4.214 ( -5.649 -4.200 0.000) 7.039 4.432 ( 0.652 2.225 0.000) 2.319 4.444 ( -0.466 3.568 0.000) 3.598 4.489 ( 5.381 0.005 0.000) 5.381 4.613 ( -6.136 0.731 0.000) 6.180 4.650 ( 5.342 12.376 0.000) 13.480 4.756 ( -3.434 1.409 0.000) 3.712 4.818 ( 0.737 -3.089 0.000) 3.176 4.863 ( -3.536 -2.367 0.000) 4.255 4.918 ( 3.481 1.501 0.000) 3.790 4.984 ( -2.003 0.901 0.000) 2.196 5.222 ( 0.312 0.578 0.000) 0.657 5.240 ( -1.769 1.433 0.000) 2.277 5.280 ( -0.599 -1.489 0.000) 1.604 5.294 ( -1.533 -5.421 0.000) 5.634 5.630 ( 2.940 -3.522 0.000) 4.588 5.696 ( -2.689 -6.717 0.000) 7.235 8.948 ( 7.261 28.843 0.000) 29.743 9.205 ( -14.449 10.732 0.000) 17.999 9.384 ( 1.510 -20.589 0.000) 20.644 9.408 ( -0.400 -7.735 0.000) 7.745 9.440 ( 0.912 -3.388 0.000) 3.509 9.582 ( -22.151 13.863 0.000) 26.132 10.446 ( 0.027 27.146 0.000) 27.146 10.455 ( -1.477 26.118 0.000) 26.160 11.731 ( 3.862 3.714 0.000) 5.358 11.817 ( -3.786 5.095 0.000) 6.347 12.599 ( 28.658 -43.669 0.000) 52.232 12.896 ( -5.800 -33.020 0.000) 33.526 ======================= Grid point 6 (5/56) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.000 24.044 0.000) 24.044 0.841 ( 0.000 20.494 0.000) 20.494 0.935 ( 0.000 -1.100 0.000) 1.100 1.123 ( 0.000 13.908 0.000) 13.908 1.450 ( 0.000 5.756 0.000) 5.756 1.531 ( 0.000 16.136 0.000) 16.136 1.705 ( 0.000 33.246 0.000) 33.246 1.921 ( 0.000 13.135 0.000) 13.135 2.058 ( 0.000 4.780 0.000) 4.780 2.278 ( 0.000 13.873 0.000) 13.873 2.308 ( 0.000 14.487 0.000) 14.487 2.605 ( 0.000 -0.322 0.000) 0.322 2.719 ( 0.000 -0.908 0.000) 0.908 2.827 ( 0.000 1.403 0.000) 1.403 2.847 ( 0.000 4.331 0.000) 4.331 2.849 ( 0.000 2.475 0.000) 2.475 3.148 ( 0.000 -0.770 0.000) 0.770 3.208 ( 0.000 7.422 0.000) 7.422 3.230 ( 0.000 -1.463 0.000) 1.463 3.357 ( 0.000 -2.224 0.000) 2.224 3.496 ( 0.000 8.007 0.000) 8.007 3.565 ( 0.000 18.082 0.000) 18.082 3.577 ( 0.000 -2.135 0.000) 2.135 3.687 ( 0.000 4.530 0.000) 4.530 3.690 ( 0.000 -2.027 0.000) 2.027 3.719 ( 0.000 -2.762 0.000) 2.762 3.830 ( 0.000 -0.222 0.000) 0.222 3.877 ( 0.000 4.275 0.000) 4.275 3.934 ( 0.000 3.201 0.000) 3.201 4.038 ( 0.000 5.338 0.000) 5.338 4.053 ( 0.000 4.538 0.000) 4.538 4.226 ( 0.000 -2.024 0.000) 2.024 4.382 ( 0.000 -1.565 0.000) 1.565 4.444 ( 0.000 -0.088 0.000) 0.088 4.521 ( 0.000 2.236 0.000) 2.236 4.613 ( 0.000 -4.761 0.000) 4.761 4.680 ( 0.000 -6.851 0.000) 6.851 4.726 ( 0.000 -5.114 0.000) 5.114 4.852 ( 0.000 -6.113 0.000) 6.113 4.910 ( 0.000 13.065 0.000) 13.065 4.910 ( 0.000 -0.719 0.000) 0.719 5.005 ( 0.000 2.868 0.000) 2.868 5.215 ( 0.000 -0.091 0.000) 0.091 5.237 ( 0.000 -1.861 0.000) 1.861 5.239 ( 0.000 2.593 0.000) 2.593 5.250 ( 0.000 -0.989 0.000) 0.989 5.619 ( 0.000 -3.333 0.000) 3.333 5.667 ( 0.000 3.036 0.000) 3.036 8.962 ( 0.000 -16.652 0.000) 16.652 8.977 ( 0.000 -14.961 0.000) 14.961 9.210 ( 0.000 -1.558 0.000) 1.558 9.285 ( 0.000 -7.843 0.000) 7.843 9.474 ( 0.000 12.095 0.000) 12.095 10.537 ( 0.000 -9.735 0.000) 9.735 10.606 ( 0.000 11.825 0.000) 11.825 10.972 ( 0.000 24.326 0.000) 24.326 11.487 ( 0.000 -6.080 0.000) 6.080 11.941 ( 0.000 9.050 0.000) 9.050 12.024 ( 0.000 9.826 0.000) 9.826 12.239 ( 0.000 -37.548 0.000) 37.548 ======================= Grid point 7 (6/56) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -1.820 19.747 0.000) 19.831 0.821 ( -5.618 7.997 0.000) 9.774 0.927 ( 5.370 17.804 0.000) 18.596 1.060 ( -5.805 15.323 0.000) 16.385 1.481 ( 3.084 5.877 0.000) 6.637 1.542 ( -1.209 9.888 0.000) 9.962 1.825 ( 7.081 31.885 0.000) 32.662 1.896 ( -1.333 20.378 0.000) 20.422 2.157 ( 10.425 1.309 0.000) 10.507 2.272 ( 0.418 14.151 0.000) 14.157 2.291 ( -2.189 13.926 0.000) 14.097 2.456 ( -13.335 0.908 0.000) 13.366 2.775 ( 4.769 -0.595 0.000) 4.806 2.817 ( -0.393 3.467 0.000) 3.489 2.844 ( 0.762 4.939 0.000) 4.997 2.883 ( 0.899 0.406 0.000) 0.986 3.069 ( -4.594 -0.167 0.000) 4.597 3.098 ( -5.940 2.655 0.000) 6.506 3.294 ( 3.947 -0.121 0.000) 3.949 3.359 ( -1.292 -2.044 0.000) 2.418 3.510 ( -0.202 1.908 0.000) 1.918 3.517 ( -2.117 9.860 0.000) 10.085 3.597 ( 2.203 10.597 0.000) 10.824 3.636 ( -1.437 6.160 0.000) 6.325 3.751 ( 4.196 -1.087 0.000) 4.334 3.812 ( -1.654 -1.169 0.000) 2.025 3.845 ( 3.996 -0.382 0.000) 4.014 3.877 ( -0.220 3.346 0.000) 3.353 3.985 ( 4.526 1.401 0.000) 4.738 4.038 ( -1.326 3.764 0.000) 3.991 4.054 ( 2.541 4.484 0.000) 5.154 4.163 ( -5.519 -0.591 0.000) 5.551 4.415 ( 3.218 -2.495 0.000) 4.072 4.487 ( -3.105 -0.292 0.000) 3.118 4.512 ( 4.843 0.810 0.000) 4.910 4.585 ( -2.096 -2.922 0.000) 3.596 4.727 ( 1.140 -4.754 0.000) 4.888 4.730 ( 3.741 -4.430 0.000) 5.799 4.810 ( -6.372 -1.107 0.000) 6.468 4.811 ( -3.605 -1.767 0.000) 4.015 4.952 ( 3.439 5.724 0.000) 6.677 5.012 ( -1.464 2.960 0.000) 3.302 5.195 ( -0.301 -1.143 0.000) 1.182 5.207 ( -1.298 -1.622 0.000) 2.078 5.283 ( 2.059 3.367 0.000) 3.947 5.288 ( 1.621 0.362 0.000) 1.660 5.611 ( -0.274 -1.626 0.000) 1.649 5.632 ( -2.298 2.393 0.000) 3.318 8.962 ( 0.146 -15.664 0.000) 15.664 8.970 ( -0.537 -14.981 0.000) 14.991 9.239 ( 2.097 -5.413 0.000) 5.805 9.273 ( -1.125 -7.729 0.000) 7.811 9.579 ( 11.160 14.925 0.000) 18.636 9.966 ( -26.448 11.183 0.000) 28.715 10.890 ( 6.325 16.387 0.000) 17.565 10.957 ( -1.551 23.136 0.000) 23.188 11.687 ( 13.501 -15.710 0.000) 20.714 11.921 ( -8.928 -2.038 0.000) 9.157 12.051 ( 8.929 -3.696 0.000) 9.663 12.203 ( -4.410 -25.701 0.000) 26.077 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.000 11.367 0.000) 11.367 1.268 ( 0.000 19.927 0.000) 19.927 1.297 ( 0.000 22.073 0.000) 22.073 1.420 ( 0.000 15.671 0.000) 15.671 1.535 ( 0.000 4.028 0.000) 4.028 1.715 ( 0.000 5.739 0.000) 5.739 2.063 ( 0.000 5.857 0.000) 5.857 2.228 ( 0.000 12.891 0.000) 12.891 2.456 ( 0.000 28.646 0.000) 28.646 2.476 ( 0.000 5.770 0.000) 5.770 2.557 ( 0.000 9.505 0.000) 9.505 2.596 ( 0.000 -1.194 0.000) 1.194 2.710 ( 0.000 0.915 0.000) 0.915 2.898 ( 0.000 2.651 0.000) 2.651 2.905 ( 0.000 5.727 0.000) 5.727 2.993 ( 0.000 10.497 0.000) 10.497 3.128 ( 0.000 -0.903 0.000) 0.903 3.194 ( 0.000 -1.229 0.000) 1.229 3.303 ( 0.000 -3.291 0.000) 3.291 3.314 ( 0.000 2.234 0.000) 2.234 3.559 ( 0.000 0.543 0.000) 0.543 3.630 ( 0.000 -3.492 0.000) 3.492 3.631 ( 0.000 5.289 0.000) 5.289 3.655 ( 0.000 -3.323 0.000) 3.323 3.811 ( 0.000 4.580 0.000) 4.580 3.835 ( 0.000 0.633 0.000) 0.633 3.933 ( 0.000 16.249 0.000) 16.249 3.946 ( 0.000 2.114 0.000) 2.114 3.977 ( 0.000 1.114 0.000) 1.114 4.141 ( 0.000 3.918 0.000) 3.918 4.146 ( 0.000 4.958 0.000) 4.958 4.209 ( 0.000 0.494 0.000) 0.494 4.396 ( 0.000 3.801 0.000) 3.801 4.424 ( 0.000 -2.248 0.000) 2.248 4.508 ( 0.000 -2.810 0.000) 2.810 4.524 ( 0.000 -7.935 0.000) 7.935 4.547 ( 0.000 -1.112 0.000) 1.112 4.624 ( 0.000 -4.582 0.000) 4.582 4.682 ( 0.000 -7.807 0.000) 7.807 4.889 ( 0.000 -1.653 0.000) 1.653 5.088 ( 0.000 5.409 0.000) 5.409 5.102 ( 0.000 5.931 0.000) 5.931 5.224 ( 0.000 0.699 0.000) 0.699 5.262 ( 0.000 2.717 0.000) 2.717 5.279 ( 0.000 4.600 0.000) 4.600 5.344 ( 0.000 7.215 0.000) 7.215 5.585 ( 0.000 -0.277 0.000) 0.277 5.720 ( 0.000 2.085 0.000) 2.085 8.698 ( 0.000 -9.825 0.000) 9.825 8.732 ( 0.000 -9.377 0.000) 9.377 9.064 ( 0.000 -9.517 0.000) 9.517 9.106 ( 0.000 -9.649 0.000) 9.649 9.683 ( 0.000 7.067 0.000) 7.067 10.353 ( 0.000 -8.309 0.000) 8.309 10.650 ( 0.000 -6.852 0.000) 6.852 11.387 ( 0.000 7.868 0.000) 7.868 11.500 ( 0.000 7.504 0.000) 7.504 11.552 ( 0.000 -20.764 0.000) 20.764 12.092 ( 0.000 5.546 0.000) 5.546 12.212 ( 0.000 7.973 0.000) 7.973 ======================= Grid point 10 (8/56) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 3.777 15.607 0.000) 16.057 1.195 ( -7.862 20.956 0.000) 22.382 1.307 ( 3.363 18.531 0.000) 18.833 1.380 ( -3.071 15.752 0.000) 16.048 1.574 ( 3.552 4.873 0.000) 6.030 1.665 ( -4.351 5.026 0.000) 6.648 2.198 ( 10.745 3.816 0.000) 11.402 2.274 ( 4.234 13.049 0.000) 13.719 2.384 ( -4.648 15.090 0.000) 15.789 2.432 ( -9.892 2.593 0.000) 10.226 2.559 ( 5.189 18.820 0.000) 19.522 2.625 ( 0.464 11.565 0.000) 11.574 2.763 ( 4.199 0.830 0.000) 4.280 2.861 ( -3.487 0.323 0.000) 3.502 2.943 ( 2.679 5.942 0.000) 6.518 2.985 ( -0.900 8.922 0.000) 8.968 3.080 ( -1.962 1.597 0.000) 2.529 3.138 ( -6.392 1.538 0.000) 6.575 3.264 ( 0.377 -1.481 0.000) 1.529 3.296 ( -1.251 -3.761 0.000) 3.964 3.556 ( 0.508 1.903 0.000) 1.969 3.579 ( -1.833 -0.164 0.000) 1.840 3.724 ( 5.169 0.883 0.000) 5.244 3.737 ( 3.880 -2.568 0.000) 4.653 3.800 ( -1.160 3.421 0.000) 3.612 3.809 ( -2.092 0.798 0.000) 2.239 3.936 ( -0.153 9.122 0.000) 9.123 3.939 ( -0.476 3.385 0.000) 3.418 4.035 ( 4.989 4.298 0.000) 6.584 4.115 ( -2.212 4.243 0.000) 4.785 4.152 ( 0.868 4.751 0.000) 4.829 4.195 ( -2.394 2.729 0.000) 3.631 4.372 ( 1.389 -1.137 0.000) 1.795 4.439 ( -4.217 -3.739 0.000) 5.636 4.496 ( 2.312 -2.208 0.000) 3.197 4.513 ( -0.255 -3.184 0.000) 3.194 4.617 ( 3.340 -5.152 0.000) 6.139 4.634 ( 1.942 -4.214 0.000) 4.640 4.702 ( 1.738 -4.420 0.000) 4.749 4.806 ( -6.576 -0.257 0.000) 6.581 5.088 ( 0.218 5.207 0.000) 5.211 5.099 ( -0.568 4.450 0.000) 4.486 5.223 ( -0.008 3.828 0.000) 3.828 5.239 ( -1.929 5.479 0.000) 5.808 5.302 ( 3.097 1.369 0.000) 3.386 5.351 ( -0.968 3.034 0.000) 3.184 5.618 ( 3.013 1.736 0.000) 3.477 5.686 ( -2.971 2.483 0.000) 3.872 8.705 ( 0.702 -9.719 0.000) 9.745 8.722 ( -0.827 -9.492 0.000) 9.528 9.075 ( 0.918 -9.585 0.000) 9.629 9.095 ( -0.930 -9.640 0.000) 9.685 9.781 ( 9.461 5.665 0.000) 11.027 10.058 ( -16.810 0.231 0.000) 16.812 10.966 ( 18.759 -12.337 0.000) 22.452 11.284 ( -10.746 -5.846 0.000) 12.233 11.500 ( 0.179 5.811 0.000) 5.813 11.518 ( -1.778 -5.133 0.000) 5.432 12.131 ( 3.205 5.368 0.000) 6.252 12.191 ( -2.121 6.516 0.000) 6.852 ======================= Grid point 12 (9/56) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.316 ( 0.000 15.153 0.000) 15.153 1.600 ( 0.000 8.785 0.000) 8.785 1.612 ( 0.000 3.431 0.000) 3.431 1.636 ( 0.000 16.541 0.000) 16.541 1.808 ( 0.000 3.363 0.000) 3.363 1.809 ( 0.000 21.359 0.000) 21.359 2.181 ( 0.000 6.424 0.000) 6.424 2.413 ( 0.000 6.330 0.000) 6.330 2.543 ( 0.000 -3.958 0.000) 3.958 2.559 ( 0.000 3.763 0.000) 3.763 2.652 ( 0.000 1.447 0.000) 1.447 2.796 ( 0.000 6.107 0.000) 6.107 2.849 ( 0.000 6.663 0.000) 6.663 2.964 ( 0.000 -1.588 0.000) 1.588 3.008 ( 0.000 8.266 0.000) 8.266 3.159 ( 0.000 4.706 0.000) 4.706 3.190 ( 0.000 5.585 0.000) 5.585 3.195 ( 0.000 1.505 0.000) 1.505 3.231 ( 0.000 -2.168 0.000) 2.168 3.316 ( 0.000 -0.022 0.000) 0.022 3.566 ( 0.000 -2.603 0.000) 2.603 3.581 ( 0.000 0.856 0.000) 0.856 3.588 ( 0.000 -3.148 0.000) 3.148 3.704 ( 0.000 1.184 0.000) 1.184 3.839 ( 0.000 -0.050 0.000) 0.050 3.863 ( 0.000 2.555 0.000) 2.555 3.958 ( 0.000 -0.676 0.000) 0.676 3.960 ( 0.000 -1.510 0.000) 1.510 4.179 ( 0.000 6.497 0.000) 6.497 4.204 ( 0.000 2.198 0.000) 2.198 4.216 ( 0.000 1.443 0.000) 1.443 4.232 ( 0.000 0.785 0.000) 0.785 4.354 ( 0.000 -2.677 0.000) 2.677 4.394 ( 0.000 -3.925 0.000) 3.925 4.479 ( 0.000 -0.541 0.000) 0.541 4.504 ( 0.000 3.454 0.000) 3.454 4.564 ( 0.000 0.611 0.000) 0.611 4.564 ( 0.000 3.908 0.000) 3.908 4.616 ( 0.000 0.747 0.000) 0.747 4.847 ( 0.000 -2.291 0.000) 2.291 5.183 ( 0.000 4.866 0.000) 4.866 5.206 ( 0.000 4.185 0.000) 4.185 5.255 ( 0.000 2.004 0.000) 2.004 5.360 ( 0.000 2.987 0.000) 2.987 5.367 ( 0.000 7.163 0.000) 7.163 5.481 ( 0.000 5.803 0.000) 5.803 5.597 ( 0.000 1.176 0.000) 1.176 5.746 ( 0.000 0.343 0.000) 0.343 8.558 ( 0.000 -4.297 0.000) 4.297 8.598 ( 0.000 -4.088 0.000) 4.088 8.867 ( 0.000 -9.660 0.000) 9.660 8.910 ( 0.000 -9.478 0.000) 9.478 9.795 ( 0.000 5.263 0.000) 5.263 10.210 ( 0.000 -5.739 0.000) 5.739 10.443 ( 0.000 -11.428 0.000) 11.428 10.922 ( 0.000 -25.201 0.000) 25.201 11.702 ( 0.000 10.782 0.000) 10.782 11.785 ( 0.000 15.047 0.000) 15.047 12.159 ( 0.000 1.117 0.000) 1.117 12.322 ( 0.000 2.699 0.000) 2.699 ======================= Grid point 13 (10/56) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 6.340 14.844 0.000) 16.141 1.533 ( -6.292 10.723 0.000) 12.433 1.643 ( 2.080 7.236 0.000) 7.528 1.650 ( 1.046 15.191 0.000) 15.227 1.748 ( -2.776 16.103 0.000) 16.341 1.765 ( -3.241 5.030 0.000) 5.984 2.291 ( 8.188 5.399 0.000) 9.808 2.440 ( -2.007 4.904 0.000) 5.299 2.475 ( -1.240 1.504 0.000) 1.949 2.534 ( -2.635 4.486 0.000) 5.203 2.709 ( 4.871 0.529 0.000) 4.900 2.814 ( -4.127 1.226 0.000) 4.305 2.861 ( 4.738 4.680 0.000) 6.659 2.936 ( -1.809 6.068 0.000) 6.332 3.026 ( 2.023 1.470 0.000) 2.500 3.118 ( -5.364 1.624 0.000) 5.604 3.173 ( 1.663 6.761 0.000) 6.963 3.203 ( -0.508 3.904 0.000) 3.937 3.231 ( 0.317 -0.408 0.000) 0.517 3.266 ( -3.240 3.464 0.000) 4.743 3.562 ( 0.545 -1.179 0.000) 1.299 3.576 ( -0.535 0.132 0.000) 0.551 3.656 ( 4.360 -4.465 0.000) 6.240 3.714 ( -0.413 -2.469 0.000) 2.504 3.825 ( -0.469 1.528 0.000) 1.598 3.841 ( -1.541 2.589 0.000) 3.013 3.971 ( 1.012 -0.592 0.000) 1.172 3.977 ( 0.796 -1.380 0.000) 1.593 4.171 ( 0.004 4.773 0.000) 4.773 4.193 ( -1.352 2.659 0.000) 2.983 4.217 ( 0.034 1.006 0.000) 1.007 4.221 ( -0.560 -0.151 0.000) 0.580 4.351 ( 0.295 -0.863 0.000) 0.912 4.372 ( -1.481 -1.832 0.000) 2.356 4.496 ( 0.735 0.162 0.000) 0.752 4.501 ( -0.095 1.942 0.000) 1.944 4.570 ( 0.611 2.004 0.000) 2.095 4.576 ( 0.434 0.296 0.000) 0.526 4.677 ( 5.255 0.732 0.000) 5.306 4.792 ( -4.909 -1.001 0.000) 5.010 5.178 ( -0.387 4.582 0.000) 4.598 5.179 ( -0.861 4.062 0.000) 4.152 5.309 ( 3.113 2.333 0.000) 3.890 5.351 ( -0.997 3.494 0.000) 3.633 5.375 ( 1.021 6.888 0.000) 6.964 5.423 ( -3.519 5.136 0.000) 6.226 5.656 ( 3.756 1.537 0.000) 4.058 5.721 ( -2.322 0.795 0.000) 2.454 8.566 ( 0.801 -4.265 0.000) 4.340 8.586 ( -0.969 -4.161 0.000) 4.272 8.878 ( 0.961 -9.610 0.000) 9.658 8.899 ( -0.965 -9.516 0.000) 9.564 9.862 ( 6.348 3.625 0.000) 7.310 10.040 ( -10.355 -0.979 0.000) 10.401 10.632 ( 11.989 -16.883 0.000) 20.707 10.842 ( -7.550 -22.912 0.000) 24.124 11.719 ( 1.578 11.986 0.000) 12.090 11.760 ( -2.067 14.148 0.000) 14.298 12.202 ( 3.744 1.383 0.000) 3.991 12.283 ( -3.444 2.185 0.000) 4.079 ======================= Grid point 15 (11/56) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 0.000 11.281 0.000) 11.281 1.669 ( 0.000 2.240 0.000) 2.240 1.700 ( 0.000 1.847 0.000) 1.847 1.834 ( 0.000 -1.104 0.000) 1.104 1.940 ( 0.000 14.045 0.000) 14.045 2.206 ( 0.000 17.084 0.000) 17.084 2.318 ( 0.000 6.781 0.000) 6.781 2.404 ( 0.000 -7.614 0.000) 7.614 2.543 ( 0.000 4.514 0.000) 4.514 2.637 ( 0.000 3.372 0.000) 3.372 2.665 ( 0.000 -0.386 0.000) 0.386 2.891 ( 0.000 -0.513 0.000) 0.513 2.898 ( 0.000 -3.004 0.000) 3.004 2.911 ( 0.000 5.773 0.000) 5.773 2.959 ( 0.000 -9.271 0.000) 9.271 3.163 ( 0.000 -5.184 0.000) 5.184 3.251 ( 0.000 3.683 0.000) 3.683 3.260 ( 0.000 4.326 0.000) 4.326 3.296 ( 0.000 3.831 0.000) 3.831 3.348 ( 0.000 0.717 0.000) 0.717 3.527 ( 0.000 -1.337 0.000) 1.337 3.535 ( 0.000 -2.009 0.000) 2.009 3.585 ( 0.000 -0.011 0.000) 0.011 3.668 ( 0.000 -3.537 0.000) 3.537 3.864 ( 0.000 2.159 0.000) 2.159 3.930 ( 0.000 2.816 0.000) 2.816 3.936 ( 0.000 -1.227 0.000) 1.227 3.939 ( 0.000 -0.236 0.000) 0.236 4.217 ( 0.000 0.067 0.000) 0.067 4.223 ( 0.000 -0.579 0.000) 0.579 4.228 ( 0.000 0.322 0.000) 0.322 4.235 ( 0.000 0.686 0.000) 0.686 4.372 ( 0.000 3.096 0.000) 3.096 4.376 ( 0.000 1.155 0.000) 1.155 4.460 ( 0.000 -1.541 0.000) 1.541 4.486 ( 0.000 -2.121 0.000) 2.121 4.647 ( 0.000 3.753 0.000) 3.753 4.658 ( 0.000 2.366 0.000) 2.366 4.673 ( 0.000 5.265 0.000) 5.265 4.802 ( 0.000 -2.179 0.000) 2.179 5.274 ( 0.000 2.523 0.000) 2.523 5.285 ( 0.000 4.912 0.000) 4.912 5.292 ( 0.000 1.361 0.000) 1.361 5.392 ( 0.000 0.165 0.000) 0.165 5.520 ( 0.000 7.495 0.000) 7.495 5.572 ( 0.000 3.256 0.000) 3.256 5.619 ( 0.000 0.665 0.000) 0.665 5.728 ( 0.000 -2.242 0.000) 2.242 8.519 ( 0.000 0.296 0.000) 0.296 8.563 ( 0.000 0.536 0.000) 0.536 8.689 ( 0.000 -7.694 0.000) 7.694 8.737 ( 0.000 -7.550 0.000) 7.550 9.929 ( 0.000 8.585 0.000) 8.585 10.130 ( 0.000 -2.057 0.000) 2.057 10.242 ( 0.000 -7.909 0.000) 7.909 10.479 ( 0.000 -19.031 0.000) 19.031 11.901 ( 0.000 8.749 0.000) 8.749 12.046 ( 0.000 10.950 0.000) 10.950 12.140 ( 0.000 -2.829 0.000) 2.829 12.322 ( 0.000 -2.516 0.000) 2.516 ======================= Grid point 16 (12/56) ======================= q-point: ( 0.33 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 2.578 8.659 0.000) 9.034 1.663 ( -0.905 3.933 0.000) 4.036 1.726 ( 2.462 1.551 0.000) 2.910 1.790 ( -3.303 0.388 0.000) 3.325 1.983 ( 3.867 14.584 0.000) 15.088 2.096 ( -6.787 16.182 0.000) 17.548 2.396 ( 3.701 3.712 0.000) 5.242 2.423 ( 0.887 -5.278 0.000) 5.352 2.556 ( 1.563 5.170 0.000) 5.401 2.607 ( -2.662 3.086 0.000) 4.076 2.716 ( 4.348 -0.695 0.000) 4.403 2.816 ( -4.803 -0.354 0.000) 4.816 2.918 ( 0.552 2.736 0.000) 2.791 2.926 ( 0.240 -4.369 0.000) 4.376 2.991 ( 3.727 -3.388 0.000) 5.037 3.097 ( -5.407 -3.368 0.000) 6.370 3.256 ( 0.127 3.203 0.000) 3.205 3.257 ( -0.109 3.920 0.000) 3.921 3.313 ( 1.325 2.869 0.000) 3.160 3.338 ( -0.953 1.251 0.000) 1.572 3.539 ( 1.270 -0.914 0.000) 1.564 3.569 ( -1.351 -0.416 0.000) 1.413 3.576 ( 3.226 -3.224 0.000) 4.561 3.641 ( -2.555 -3.919 0.000) 4.678 3.873 ( 0.979 2.566 0.000) 2.747 3.902 ( -1.604 2.559 0.000) 3.020 3.947 ( 0.765 -1.329 0.000) 1.533 3.954 ( 0.321 -0.604 0.000) 0.684 4.207 ( -0.806 0.387 0.000) 0.894 4.208 ( -0.919 0.149 0.000) 0.931 4.226 ( -0.212 0.491 0.000) 0.535 4.226 ( -0.123 0.294 0.000) 0.318 4.375 ( 0.194 2.725 0.000) 2.732 4.377 ( 0.009 1.779 0.000) 1.779 4.475 ( 0.981 -1.805 0.000) 2.055 4.486 ( -0.101 -1.982 0.000) 1.985 4.648 ( 0.394 3.947 0.000) 3.967 4.662 ( -0.839 4.792 0.000) 4.865 4.698 ( 3.285 0.882 0.000) 3.401 4.769 ( -2.986 -1.315 0.000) 3.263 5.262 ( 0.039 3.751 0.000) 3.751 5.274 ( -0.872 4.616 0.000) 4.698 5.333 ( 2.499 0.279 0.000) 2.514 5.377 ( -1.575 -0.201 0.000) 1.588 5.524 ( 0.361 7.109 0.000) 7.118 5.539 ( -1.335 5.473 0.000) 5.633 5.668 ( 2.786 -0.584 0.000) 2.847 5.713 ( -1.496 -1.762 0.000) 2.311 8.528 ( 0.895 0.365 0.000) 0.966 8.551 ( -1.082 0.484 0.000) 1.186 8.701 ( 1.028 -7.687 0.000) 7.756 8.725 ( -1.057 -7.616 0.000) 7.689 9.962 ( 3.096 6.817 0.000) 7.487 10.048 ( -4.977 2.205 0.000) 5.444 10.336 ( 5.910 -12.336 0.000) 13.679 10.439 ( -3.732 -17.190 0.000) 17.591 11.936 ( 3.114 9.401 0.000) 9.903 12.009 ( -3.283 10.498 0.000) 11.000 12.187 ( 4.078 -2.805 0.000) 4.949 12.278 ( -3.955 -2.643 0.000) 4.757 ======================= Grid point 18 (13/56) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 0.000 -1.056 0.000) 1.056 1.702 ( 0.000 1.056 0.000) 1.056 1.762 ( 0.000 -5.994 0.000) 5.994 1.762 ( 0.000 5.994 0.000) 5.994 2.204 ( 0.000 -11.883 0.000) 11.883 2.204 ( 0.000 11.883 0.000) 11.883 2.408 ( 0.000 -0.587 0.000) 0.587 2.408 ( 0.000 0.587 0.000) 0.587 2.626 ( 0.000 -3.348 0.000) 3.348 2.626 ( 0.000 3.348 0.000) 3.348 2.733 ( 0.000 -9.046 0.000) 9.046 2.733 ( 0.000 9.046 0.000) 9.046 2.885 ( 0.000 -1.117 0.000) 1.117 2.885 ( 0.000 1.117 0.000) 1.117 3.039 ( 0.000 -6.690 0.000) 6.690 3.039 ( 0.000 6.690 0.000) 6.690 3.318 ( 0.000 -1.197 0.000) 1.197 3.318 ( 0.000 1.197 0.000) 1.197 3.322 ( 0.000 -2.884 0.000) 2.884 3.322 ( 0.000 2.884 0.000) 2.884 3.513 ( 0.000 -0.093 0.000) 0.093 3.513 ( 0.000 0.093 0.000) 0.093 3.604 ( 0.000 -2.240 0.000) 2.240 3.604 ( 0.000 2.240 0.000) 2.240 3.906 ( 0.000 -1.843 0.000) 1.843 3.906 ( 0.000 1.843 0.000) 1.843 3.947 ( 0.000 -0.559 0.000) 0.559 3.947 ( 0.000 0.559 0.000) 0.559 4.224 ( 0.000 -0.445 0.000) 0.445 4.224 ( 0.000 0.445 0.000) 0.445 4.233 ( 0.000 -0.804 0.000) 0.804 4.233 ( 0.000 0.804 0.000) 0.804 4.416 ( 0.000 -2.530 0.000) 2.530 4.416 ( 0.000 2.530 0.000) 2.530 4.436 ( 0.000 -2.903 0.000) 2.903 4.436 ( 0.000 2.903 0.000) 2.903 4.685 ( 0.000 -0.047 0.000) 0.047 4.685 ( 0.000 0.047 0.000) 0.047 4.753 ( 0.000 -2.900 0.000) 2.900 4.753 ( 0.000 2.900 0.000) 2.900 5.303 ( 0.000 -0.349 0.000) 0.349 5.303 ( 0.000 0.349 0.000) 0.349 5.366 ( 0.000 -2.791 0.000) 2.791 5.366 ( 0.000 2.791 0.000) 2.791 5.615 ( 0.000 -1.111 0.000) 1.111 5.615 ( 0.000 1.111 0.000) 1.111 5.652 ( 0.000 -5.324 0.000) 5.324 5.652 ( 0.000 5.324 0.000) 5.324 8.566 ( 0.000 -4.377 0.000) 4.377 8.566 ( 0.000 4.377 0.000) 4.377 8.615 ( 0.000 -4.442 0.000) 4.442 8.615 ( 0.000 4.442 0.000) 4.442 10.135 ( 0.000 -2.726 0.000) 2.726 10.135 ( 0.000 2.726 0.000) 2.726 10.151 ( 0.000 -13.628 0.000) 13.628 10.151 ( 0.000 13.628 0.000) 13.628 12.050 ( 0.000 -6.001 0.000) 6.001 12.050 ( 0.000 6.001 0.000) 6.001 12.226 ( 0.000 -6.920 0.000) 6.920 12.226 ( 0.000 6.920 0.000) 6.920 ======================= Grid point 20 (14/56) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 1.433 -1.799 0.000) 2.300 1.719 ( 1.433 1.799 0.000) 2.300 1.749 ( -1.175 -4.166 0.000) 4.329 1.749 ( -1.175 4.166 0.000) 4.329 2.252 ( 4.290 -11.420 0.000) 12.199 2.252 ( 4.290 11.420 0.000) 12.199 2.353 ( -4.699 -8.411 0.000) 9.635 2.353 ( -4.699 8.411 0.000) 9.635 2.658 ( 2.713 -4.565 0.000) 5.310 2.658 ( 2.713 4.565 0.000) 5.310 2.715 ( -2.147 -7.764 0.000) 8.055 2.715 ( -2.147 7.764 0.000) 8.055 2.923 ( 3.639 -3.239 0.000) 4.872 2.923 ( 3.639 3.239 0.000) 4.872 3.004 ( -3.306 -5.215 0.000) 6.175 3.004 ( -3.306 5.215 0.000) 6.175 3.318 ( 0.033 -1.778 0.000) 1.779 3.318 ( 0.033 1.778 0.000) 1.779 3.320 ( -0.133 -2.549 0.000) 2.553 3.320 ( -0.133 2.549 0.000) 2.553 3.535 ( 1.929 -0.788 0.000) 2.083 3.535 ( 1.929 0.788 0.000) 2.083 3.580 ( -2.071 -1.849 0.000) 2.777 3.580 ( -2.071 1.849 0.000) 2.777 3.917 ( 0.921 -1.790 0.000) 2.013 3.917 ( 0.921 1.790 0.000) 2.013 3.937 ( -0.869 -1.287 0.000) 1.553 3.937 ( -0.869 1.287 0.000) 1.553 4.220 ( -0.226 -0.750 0.000) 0.784 4.220 ( -0.226 0.750 0.000) 0.784 4.223 ( -0.568 -0.768 0.000) 0.955 4.223 ( -0.568 0.768 0.000) 0.956 4.427 ( 0.718 -2.796 0.000) 2.887 4.427 ( 0.718 2.796 0.000) 2.887 4.436 ( -0.122 -2.967 0.000) 2.969 4.436 ( -0.122 2.967 0.000) 2.969 4.699 ( 1.364 -1.080 0.000) 1.740 4.699 ( 1.364 1.080 0.000) 1.740 4.734 ( -1.688 -2.432 0.000) 2.960 4.734 ( -1.688 2.432 0.000) 2.961 5.318 ( 1.330 -1.765 0.000) 2.210 5.318 ( 1.330 1.765 0.000) 2.210 5.349 ( -1.406 -2.625 0.000) 2.978 5.349 ( -1.406 2.625 0.000) 2.978 5.629 ( 1.024 -3.299 0.000) 3.454 5.629 ( 1.024 3.299 0.000) 3.454 5.646 ( -0.572 -4.817 0.000) 4.851 5.646 ( -0.572 4.817 0.000) 4.851 8.577 ( 1.002 -4.433 0.000) 4.545 8.577 ( 1.002 4.433 0.000) 4.545 8.602 ( -1.125 -4.469 0.000) 4.608 8.602 ( -1.125 4.469 0.000) 4.608 10.140 ( 0.419 -7.111 0.000) 7.124 10.140 ( 0.419 7.111 0.000) 7.124 10.148 ( -0.297 -11.822 0.000) 11.826 10.148 ( -0.297 11.822 0.000) 11.826 12.094 ( 3.884 -6.288 0.000) 7.391 12.094 ( 3.884 6.288 0.000) 7.391 12.182 ( -3.880 -6.743 0.000) 7.780 12.182 ( -3.880 6.744 0.000) 7.780 ======================= Grid point 39 (15/56) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 0.000 0.000 17.353) 17.353 0.397 ( 0.000 0.000 19.944) 19.944 0.740 ( 0.000 0.000 8.293) 8.293 0.841 ( 0.000 0.000 36.652) 36.652 1.022 ( 0.000 0.000 -9.852) 9.852 1.082 ( 0.000 0.000 23.459) 23.459 1.699 ( 0.000 0.000 9.502) 9.502 1.740 ( 0.000 0.000 -2.174) 2.174 1.777 ( 0.000 0.000 -2.946) 2.946 1.790 ( 0.000 0.000 -2.868) 2.868 2.071 ( 0.000 0.000 7.470) 7.470 2.639 ( 0.000 0.000 -3.389) 3.389 2.663 ( 0.000 0.000 -4.105) 4.105 2.667 ( 0.000 0.000 -1.261) 1.261 2.689 ( 0.000 0.000 -13.253) 13.253 2.845 ( 0.000 0.000 -4.248) 4.248 3.040 ( 0.000 0.000 1.870) 1.870 3.060 ( 0.000 0.000 -1.897) 1.897 3.065 ( 0.000 0.000 -1.195) 1.195 3.139 ( 0.000 0.000 -3.004) 3.004 3.365 ( 0.000 0.000 -8.110) 8.110 3.461 ( 0.000 0.000 1.343) 1.343 3.565 ( 0.000 0.000 -11.406) 11.406 3.686 ( 0.000 0.000 1.467) 1.467 3.785 ( 0.000 0.000 2.525) 2.525 3.809 ( 0.000 0.000 0.717) 0.717 3.842 ( 0.000 0.000 2.400) 2.400 3.858 ( 0.000 0.000 3.307) 3.307 3.917 ( 0.000 0.000 1.723) 1.723 3.950 ( 0.000 0.000 1.287) 1.287 3.996 ( 0.000 0.000 4.309) 4.309 4.287 ( 0.000 0.000 -0.935) 0.935 4.298 ( 0.000 0.000 -2.605) 2.605 4.317 ( 0.000 0.000 -1.052) 1.052 4.365 ( 0.000 0.000 -1.321) 1.321 4.392 ( 0.000 0.000 -1.309) 1.309 4.469 ( 0.000 0.000 -4.633) 4.633 4.648 ( 0.000 0.000 -4.765) 4.765 4.786 ( 0.000 0.000 -10.957) 10.957 4.892 ( 0.000 0.000 2.012) 2.012 5.001 ( 0.000 0.000 6.598) 6.598 5.057 ( 0.000 0.000 6.991) 6.991 5.076 ( 0.000 0.000 -3.961) 3.961 5.257 ( 0.000 0.000 -2.044) 2.044 5.343 ( 0.000 0.000 2.287) 2.287 5.356 ( 0.000 0.000 -4.770) 4.770 5.891 ( 0.000 0.000 5.974) 5.974 6.138 ( 0.000 0.000 0.577) 0.577 8.528 ( 0.000 0.000 0.385) 0.385 8.538 ( 0.000 0.000 0.283) 0.283 9.402 ( 0.000 0.000 -2.355) 2.355 9.453 ( 0.000 0.000 -0.227) 0.227 9.901 ( 0.000 0.000 -0.051) 0.051 9.910 ( 0.000 0.000 -0.168) 0.168 9.924 ( 0.000 0.000 19.316) 19.316 11.225 ( 0.000 0.000 -10.822) 10.822 11.723 ( 0.000 0.000 5.091) 5.091 11.734 ( 0.000 0.000 1.217) 1.217 11.853 ( 0.000 0.000 4.819) 4.819 13.083 ( 0.000 0.000 -20.348) 20.348 ======================= Grid point 40 (16/56) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.500 ( 8.259 0.000 15.026) 17.146 0.560 ( 14.521 0.000 8.014) 16.586 0.667 ( -6.682 0.000 9.936) 11.974 0.853 ( -12.885 0.000 -0.662) 12.902 0.966 ( 9.301 0.000 28.619) 30.092 1.099 ( -1.730 0.000 14.793) 14.893 1.659 ( 0.739 0.000 8.611) 8.643 1.754 ( 1.189 0.000 -2.364) 2.646 1.762 ( -5.000 0.000 7.713) 9.192 1.779 ( -1.020 0.000 -2.708) 2.894 2.209 ( 13.030 0.000 2.681) 13.304 2.500 ( -11.939 0.000 -0.438) 11.947 2.645 ( 0.552 0.000 -3.574) 3.616 2.657 ( -0.522 0.000 -3.931) 3.966 2.742 ( 3.149 0.000 -13.229) 13.599 2.833 ( -2.768 0.000 -9.918) 10.297 3.056 ( 0.252 0.000 3.278) 3.288 3.062 ( 0.101 0.000 -1.725) 1.728 3.064 ( -0.105 0.000 -1.373) 1.377 3.091 ( -3.690 0.000 0.236) 3.698 3.378 ( 3.080 0.000 -5.658) 6.441 3.459 ( -4.657 0.000 -7.348) 8.699 3.540 ( 5.747 0.000 2.534) 6.281 3.647 ( -3.636 0.000 0.316) 3.649 3.797 ( 1.053 0.000 2.510) 2.722 3.824 ( -1.390 0.000 2.451) 2.818 3.876 ( 4.458 0.000 -1.363) 4.662 3.929 ( 0.869 0.000 1.598) 1.819 3.944 ( -0.530 0.000 1.384) 1.482 3.961 ( -3.264 0.000 2.228) 3.952 4.085 ( 11.273 0.000 -11.404) 16.035 4.246 ( -5.191 0.000 -9.567) 10.885 4.293 ( 0.554 0.000 -0.970) 1.117 4.307 ( -0.770 0.000 -1.032) 1.288 4.374 ( 0.674 0.000 -1.310) 1.474 4.387 ( -0.461 0.000 -1.308) 1.387 4.575 ( 8.990 0.000 -0.024) 8.990 4.742 ( -5.438 0.000 -5.106) 7.459 4.769 ( 8.767 0.000 -4.444) 9.829 4.925 ( -0.922 0.000 -0.029) 0.923 4.930 ( -1.345 0.000 -0.104) 1.349 5.010 ( -3.472 0.000 1.640) 3.840 5.089 ( 1.491 0.000 0.880) 1.731 5.168 ( -5.709 0.000 -2.375) 6.184 5.363 ( 1.824 0.000 -0.006) 1.824 5.391 ( 0.184 0.000 3.202) 3.207 5.883 ( -0.067 0.000 6.995) 6.995 5.949 ( -8.342 0.000 10.077) 13.082 8.531 ( 0.225 0.000 0.360) 0.425 8.536 ( -0.227 0.000 0.309) 0.384 9.415 ( 0.995 0.000 -1.924) 2.167 9.437 ( -1.115 0.000 -0.719) 1.327 9.903 ( 0.219 0.000 -0.081) 0.234 9.908 ( -0.218 0.000 -0.139) 0.258 10.057 ( 11.499 0.000 18.480) 21.766 10.420 ( -27.254 0.000 24.357) 36.553 11.722 ( 3.696 0.000 3.213) 4.897 11.804 ( -3.525 0.000 3.757) 5.152 12.684 ( 29.485 0.000 -35.277) 45.977 13.013 ( -7.476 0.000 -24.172) 25.302 ======================= Grid point 42 (17/56) ======================= q-point: ( 0.00 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 14.558 11.906) 18.806 0.629 ( 0.000 15.968 15.307) 22.120 0.926 ( 0.000 -5.109 -9.828) 11.077 0.994 ( 0.000 15.909 7.800) 17.718 1.168 ( 0.000 27.287 26.373) 37.949 1.212 ( 0.000 15.733 17.764) 23.730 1.614 ( 0.000 -2.351 9.487) 9.774 1.774 ( 0.000 0.717 -2.782) 2.873 1.936 ( 0.000 10.552 -3.753) 11.200 1.952 ( 0.000 14.217 -2.673) 14.466 2.098 ( 0.000 4.261 7.051) 8.238 2.599 ( 0.000 -3.891 -11.938) 12.556 2.603 ( 0.000 -1.795 -2.192) 2.833 2.734 ( 0.000 4.235 -2.568) 4.953 2.764 ( 0.000 7.195 -2.508) 7.620 2.813 ( 0.000 -2.321 -4.997) 5.509 3.048 ( 0.000 2.655 -0.691) 2.743 3.142 ( 0.000 1.142 -3.468) 3.652 3.160 ( 0.000 6.645 -1.278) 6.766 3.225 ( 0.000 12.974 1.203) 13.030 3.326 ( 0.000 -1.038 -4.964) 5.071 3.442 ( 0.000 -2.080 -2.992) 3.644 3.509 ( 0.000 -1.654 -6.922) 7.117 3.667 ( 0.000 -1.602 2.355) 2.848 3.773 ( 0.000 -2.216 0.776) 2.348 3.826 ( 0.000 3.570 2.824) 4.552 3.835 ( 0.000 -1.410 4.435) 4.654 3.890 ( 0.000 3.492 2.404) 4.239 3.899 ( 0.000 -4.377 2.864) 5.231 3.967 ( 0.000 3.906 2.372) 4.570 3.998 ( 0.000 3.304 1.606) 3.673 4.258 ( 0.000 -2.405 -1.448) 2.807 4.386 ( 0.000 0.915 -1.732) 1.959 4.411 ( 0.000 2.512 -1.713) 3.040 4.437 ( 0.000 3.512 -1.162) 3.700 4.537 ( 0.000 15.173 -3.932) 15.674 4.637 ( 0.000 10.357 -9.644) 14.152 4.649 ( 0.000 0.014 -3.925) 3.925 4.780 ( 0.000 -0.401 -10.099) 10.107 4.854 ( 0.000 -3.285 3.097) 4.515 4.990 ( 0.000 -1.835 2.904) 3.435 5.057 ( 0.000 -0.011 6.231) 6.231 5.095 ( 0.000 2.575 -3.947) 4.713 5.231 ( 0.000 -2.423 -2.728) 3.648 5.284 ( 0.000 -5.796 -3.608) 6.827 5.322 ( 0.000 -1.938 1.773) 2.627 5.790 ( 0.000 -7.672 5.718) 9.569 5.811 ( 0.000 -15.236 10.251) 18.363 8.802 ( 0.000 19.296 -5.181) 19.980 9.025 ( 0.000 11.286 -19.767) 22.762 9.353 ( 0.000 -4.623 1.697) 4.925 9.471 ( 0.000 -4.597 0.971) 4.699 9.528 ( 0.000 -15.135 6.696) 16.551 9.869 ( 0.000 12.124 -13.912) 18.454 10.342 ( 0.000 19.528 7.842) 21.043 11.116 ( 0.000 -5.522 3.925) 6.775 11.668 ( 0.000 -6.223 2.315) 6.640 11.806 ( 0.000 7.248 3.760) 8.165 11.896 ( 0.000 4.569 3.522) 5.769 12.784 ( 0.000 -26.336 -15.070) 30.343 ======================= Grid point 43 (18/56) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 7.151 7.572 8.847) 13.666 0.739 ( 7.136 12.852 14.323) 20.524 0.773 ( -9.571 1.539 -1.388) 9.793 0.928 ( -7.594 11.799 8.619) 16.468 1.220 ( 3.794 20.905 15.112) 26.073 1.259 ( 1.582 18.963 14.717) 24.056 1.645 ( 3.700 1.186 9.554) 10.314 1.735 ( -3.126 2.000 4.086) 5.519 1.945 ( -0.054 14.090 -2.521) 14.314 1.964 ( -0.548 13.635 -1.584) 13.738 2.198 ( 11.050 -0.196 4.232) 11.834 2.481 ( -12.429 -1.812 0.114) 12.561 2.641 ( 3.487 -2.903 -12.038) 12.865 2.693 ( -1.563 3.211 -5.228) 6.331 2.757 ( 1.020 3.656 -3.553) 5.199 2.815 ( -1.994 0.633 -7.427) 7.717 3.050 ( 0.101 0.505 0.980) 1.107 3.084 ( -3.536 1.497 -0.450) 3.866 3.172 ( 0.916 8.041 -1.726) 8.275 3.196 ( -1.538 10.490 -0.995) 10.649 3.364 ( 2.963 -0.913 -4.998) 5.882 3.430 ( -3.219 -2.248 -7.576) 8.533 3.537 ( 4.897 0.636 2.745) 5.649 3.629 ( -3.577 -0.167 1.656) 3.945 3.810 ( 3.519 -2.540 0.364) 4.355 3.836 ( 1.073 2.496 2.470) 3.672 3.854 ( -0.556 1.734 2.513) 3.104 3.886 ( -1.574 -3.630 1.666) 4.293 3.967 ( 2.000 2.083 1.446) 3.230 3.979 ( 0.628 3.125 1.736) 3.629 4.021 ( 5.852 -0.644 -0.817) 5.944 4.168 ( -6.564 -2.739 -3.161) 7.783 4.417 ( 0.561 2.646 -1.739) 3.216 4.428 ( -0.425 3.308 -1.753) 3.768 4.462 ( 3.819 5.239 -1.908) 6.758 4.520 ( -2.060 10.388 -5.090) 11.750 4.640 ( 4.301 6.682 -3.365) 8.629 4.747 ( -3.936 0.698 -5.045) 6.436 4.765 ( 6.816 -0.549 -3.786) 7.816 4.897 ( 2.002 -2.505 0.509) 3.247 4.908 ( -3.836 -2.177 -0.399) 4.428 5.004 ( -4.469 -0.668 1.185) 4.671 5.108 ( 1.147 2.202 -2.153) 3.287 5.161 ( -4.121 -0.320 -3.436) 5.375 5.313 ( 2.695 -3.941 0.512) 4.802 5.355 ( -0.203 -3.079 2.965) 4.279 5.760 ( -1.153 -9.830 8.108) 12.795 5.778 ( -1.970 -8.991 7.359) 11.784 8.836 ( 3.389 20.108 -7.003) 21.561 8.942 ( -6.273 18.043 -14.002) 23.684 9.393 ( 3.488 -0.993 1.187) 3.816 9.461 ( -1.857 0.930 0.663) 2.180 9.533 ( 1.545 -18.134 6.644) 19.375 9.650 ( -11.290 -7.810 2.638) 13.980 10.473 ( 9.169 22.744 7.108) 25.532 10.715 ( -16.491 18.711 12.914) 28.086 11.756 ( 4.277 2.784 2.470) 5.669 11.848 ( -3.901 4.291 2.956) 6.509 12.356 ( 27.013 -24.848 -17.333) 40.590 12.702 ( -8.770 -27.013 -16.967) 33.083 ======================= Grid point 45 (19/56) ======================= q-point: ( 0.00 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.000 21.856 6.320) 22.751 0.894 ( 0.000 3.888 -0.518) 3.922 0.974 ( 0.000 18.170 11.293) 21.394 1.246 ( 0.000 11.725 11.304) 16.287 1.565 ( 0.000 1.532 7.734) 7.884 1.585 ( 0.000 12.915 4.917) 13.820 1.817 ( 0.000 27.779 10.659) 29.753 1.891 ( 0.000 13.738 -2.475) 13.960 2.074 ( 0.000 7.184 2.493) 7.604 2.273 ( 0.000 15.611 -0.918) 15.638 2.296 ( 0.000 12.757 -0.929) 12.791 2.570 ( 0.000 0.795 -10.513) 10.543 2.578 ( 0.000 -0.471 -2.567) 2.610 2.787 ( 0.000 0.148 -6.059) 6.061 2.812 ( 0.000 4.112 -2.574) 4.851 2.898 ( 0.000 5.428 1.817) 5.724 3.077 ( 0.000 -0.003 -1.372) 1.372 3.181 ( 0.000 -3.064 -5.050) 5.907 3.240 ( 0.000 7.687 -2.112) 7.972 3.330 ( 0.000 -2.523 -2.864) 3.817 3.497 ( 0.000 8.267 -7.372) 11.076 3.518 ( 0.000 11.678 1.370) 11.758 3.525 ( 0.000 3.683 0.078) 3.683 3.643 ( 0.000 1.828 1.338) 2.265 3.736 ( 0.000 -0.667 1.891) 2.005 3.818 ( 0.000 -0.864 4.215) 4.303 3.846 ( 0.000 -0.510 1.701) 1.775 3.907 ( 0.000 3.929 2.847) 4.852 3.965 ( 0.000 3.518 2.911) 4.566 4.059 ( 0.000 4.618 2.210) 5.119 4.085 ( 0.000 5.235 1.763) 5.524 4.218 ( 0.000 -1.201 -0.382) 1.260 4.391 ( 0.000 0.611 1.494) 1.614 4.430 ( 0.000 -0.748 -1.811) 1.959 4.486 ( 0.000 0.542 -3.471) 3.513 4.636 ( 0.000 -1.680 1.444) 2.215 4.689 ( 0.000 -4.928 -0.254) 4.934 4.713 ( 0.000 -0.807 -0.498) 0.948 4.775 ( 0.000 -0.619 -5.699) 5.733 4.892 ( 0.000 10.411 -1.272) 10.488 4.928 ( 0.000 -3.506 -0.144) 3.509 5.051 ( 0.000 -0.390 3.426) 3.448 5.164 ( 0.000 3.324 -3.104) 4.548 5.187 ( 0.000 0.010 -2.659) 2.659 5.208 ( 0.000 -1.137 -3.384) 3.570 5.280 ( 0.000 -1.320 0.862) 1.577 5.652 ( 0.000 -5.416 2.759) 6.079 5.656 ( 0.000 -1.909 -0.548) 1.986 8.933 ( 0.000 -11.864 -2.395) 12.103 8.935 ( 0.000 -7.733 -3.064) 8.318 9.232 ( 0.000 -8.086 1.399) 8.206 9.277 ( 0.000 -9.951 -0.829) 9.985 9.481 ( 0.000 10.407 0.832) 10.440 10.196 ( 0.000 9.634 -21.369) 23.440 10.647 ( 0.000 9.040 3.500) 9.694 11.134 ( 0.000 8.254 5.535) 9.938 11.538 ( 0.000 -4.407 5.002) 6.667 11.963 ( 0.000 6.105 1.445) 6.274 12.032 ( 0.000 8.275 0.675) 8.302 12.163 ( 0.000 -31.170 -6.365) 31.813 ======================= Grid point 46 (20/56) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -2.298 17.208 5.948) 18.352 0.848 ( -3.191 10.161 3.146) 11.105 1.048 ( 6.147 16.485 11.395) 20.961 1.184 ( -5.757 13.341 11.286) 18.399 1.535 ( 0.401 6.771 4.889) 8.361 1.581 ( -2.642 6.764 3.118) 7.902 1.906 ( 5.663 22.799 5.910) 24.223 1.937 ( 2.672 21.802 4.900) 22.505 2.164 ( 8.461 4.320 1.051) 9.558 2.260 ( -0.804 14.866 -1.066) 14.925 2.301 ( 0.133 12.445 1.529) 12.539 2.452 ( -10.883 0.356 -0.656) 10.908 2.619 ( 4.778 0.945 -11.107) 12.128 2.731 ( -4.718 1.366 -9.543) 10.733 2.825 ( 1.911 4.089 -1.442) 4.739 2.887 ( -2.829 3.953 -0.696) 4.910 3.058 ( 1.645 0.765 1.302) 2.233 3.150 ( -5.500 3.308 0.751) 6.462 3.255 ( 3.882 -0.599 -4.238) 5.778 3.323 ( -1.705 -2.918 -4.090) 5.306 3.436 ( -1.304 9.443 -2.426) 9.837 3.455 ( -2.481 5.460 -5.094) 7.869 3.629 ( 3.588 9.410 2.149) 10.297 3.666 ( 0.196 3.841 1.140) 4.011 3.768 ( 3.207 -1.161 0.898) 3.528 3.825 ( -1.753 -1.717 0.719) 2.557 3.886 ( 3.175 1.113 3.704) 5.004 3.910 ( -0.003 3.284 3.023) 4.464 3.997 ( 4.079 1.981 1.392) 4.743 4.062 ( 0.070 4.647 2.383) 5.223 4.076 ( -0.495 4.477 1.924) 4.898 4.137 ( -6.054 0.034 -1.781) 6.311 4.418 ( 2.195 -1.880 -0.576) 2.947 4.461 ( -1.418 -0.782 -3.196) 3.583 4.526 ( 5.630 1.690 1.535) 6.075 4.607 ( -2.297 -0.402 1.357) 2.698 4.704 ( 2.067 -3.516 -1.634) 4.393 4.747 ( 2.816 -2.240 0.440) 3.625 4.768 ( -1.750 0.113 -3.321) 3.755 4.841 ( -6.425 -3.223 0.906) 7.245 4.914 ( 2.797 6.315 -2.145) 7.232 4.996 ( -4.243 1.282 -1.015) 4.547 5.157 ( 0.103 1.256 -3.146) 3.389 5.169 ( -1.073 1.424 -2.846) 3.358 5.267 ( 3.430 0.148 -1.212) 3.640 5.302 ( 0.412 -1.260 0.332) 1.366 5.633 ( -0.562 -2.778 1.333) 3.132 5.645 ( -1.149 -3.695 2.035) 4.372 8.932 ( 0.014 -10.044 -2.500) 10.351 8.934 ( -0.137 -9.503 -2.708) 9.882 9.251 ( 1.271 -9.806 0.663) 9.910 9.270 ( -0.607 -10.268 -0.389) 10.294 9.566 ( 8.980 12.906 -0.901) 15.749 9.866 ( -19.598 12.730 -7.949) 24.684 10.867 ( 11.574 14.583 -0.079) 18.618 11.050 ( -6.758 14.761 4.159) 16.759 11.690 ( 11.448 -12.958 0.927) 17.315 11.915 ( -9.298 -7.051 -0.563) 11.683 12.042 ( 5.979 -0.017 -0.886) 6.044 12.146 ( -2.934 -16.515 -4.587) 17.390 ======================= Grid point 48 (21/56) ======================= q-point: ( 0.00 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 0.000 13.233 4.946) 14.127 1.332 ( 0.000 21.156 3.309) 21.414 1.343 ( 0.000 17.945 7.345) 19.390 1.487 ( 0.000 12.381 6.504) 13.985 1.593 ( 0.000 1.977 4.413) 4.835 1.738 ( 0.000 5.586 1.974) 5.924 2.083 ( 0.000 5.190 2.522) 5.770 2.203 ( 0.000 12.944 -1.964) 13.092 2.475 ( 0.000 21.351 -0.223) 21.352 2.487 ( 0.000 4.034 1.051) 4.169 2.522 ( 0.000 8.983 -2.829) 9.418 2.609 ( 0.000 3.508 0.227) 3.516 2.654 ( 0.000 10.334 -1.808) 10.491 2.831 ( 0.000 4.647 -7.261) 8.620 2.938 ( 0.000 8.076 -4.299) 9.149 2.972 ( 0.000 2.082 5.012) 5.428 3.078 ( 0.000 0.946 -2.615) 2.781 3.123 ( 0.000 -2.102 -6.351) 6.690 3.259 ( 0.000 -4.147 -4.508) 6.125 3.361 ( 0.000 2.259 1.420) 2.668 3.540 ( 0.000 -1.558 -0.396) 1.607 3.549 ( 0.000 0.833 -3.867) 3.956 3.673 ( 0.000 -1.381 0.880) 1.637 3.695 ( 0.000 7.006 2.315) 7.379 3.823 ( 0.000 1.976 -0.247) 1.991 3.842 ( 0.000 -0.784 2.250) 2.383 3.919 ( 0.000 9.310 -1.253) 9.394 3.978 ( 0.000 6.709 3.084) 7.383 4.010 ( 0.000 0.965 3.086) 3.233 4.148 ( 0.000 4.131 1.341) 4.343 4.188 ( 0.000 4.494 2.736) 5.262 4.231 ( 0.000 2.584 2.240) 3.420 4.395 ( 0.000 -2.639 -2.669) 3.753 4.434 ( 0.000 3.667 3.309) 4.939 4.463 ( 0.000 -1.546 -3.845) 4.144 4.549 ( 0.000 -7.053 2.639) 7.531 4.595 ( 0.000 -1.597 5.152) 5.394 4.645 ( 0.000 -4.607 2.133) 5.077 4.718 ( 0.000 -4.549 2.647) 5.264 4.866 ( 0.000 -2.504 -2.349) 3.434 5.066 ( 0.000 5.374 -2.346) 5.863 5.102 ( 0.000 5.347 -0.409) 5.363 5.200 ( 0.000 1.958 -5.329) 5.677 5.215 ( 0.000 2.533 -0.518) 2.586 5.258 ( 0.000 4.320 -2.330) 4.908 5.317 ( 0.000 4.997 -2.723) 5.691 5.584 ( 0.000 -1.292 -0.280) 1.322 5.666 ( 0.000 1.659 -5.081) 5.345 8.705 ( 0.000 -9.602 0.857) 9.640 8.739 ( 0.000 -9.046 0.856) 9.087 9.048 ( 0.000 -9.783 -1.687) 9.927 9.083 ( 0.000 -9.576 -2.259) 9.839 9.676 ( 0.000 7.285 -0.353) 7.293 10.237 ( 0.000 -2.739 -10.105) 10.470 10.655 ( 0.000 -7.241 0.550) 7.262 11.298 ( 0.000 -5.599 -9.097) 10.682 11.568 ( 0.000 7.050 6.345) 9.485 11.608 ( 0.000 -8.508 5.942) 10.378 12.114 ( 0.000 5.085 1.351) 5.261 12.194 ( 0.000 6.964 -1.938) 7.229 ======================= Grid point 49 (22/56) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.112 ( 3.650 15.930 4.833) 17.042 1.232 ( -7.206 19.782 3.708) 21.378 1.384 ( 3.423 16.303 7.558) 18.293 1.455 ( -2.642 13.039 7.226) 15.140 1.621 ( 2.126 4.313 3.945) 6.219 1.690 ( -3.926 5.164 2.054) 6.804 2.178 ( 9.107 5.301 -1.725) 10.677 2.302 ( 7.148 11.181 2.688) 13.540 2.387 ( -9.130 8.396 -2.251) 12.606 2.430 ( -4.789 7.782 2.761) 9.546 2.578 ( 4.482 8.425 -3.853) 10.292 2.600 ( 1.701 16.706 1.788) 16.888 2.697 ( 1.606 8.735 -3.350) 9.492 2.778 ( -5.195 3.289 -7.384) 9.609 2.935 ( 0.499 6.698 -3.867) 7.750 2.964 ( -1.677 5.082 -1.002) 5.445 3.080 ( 3.470 1.204 2.047) 4.205 3.163 ( 0.629 -1.713 -2.688) 3.249 3.235 ( -2.854 -2.736 -3.287) 5.142 3.252 ( -5.089 -1.927 -0.471) 5.462 3.532 ( 1.080 2.836 -1.908) 3.585 3.562 ( -1.560 2.073 -1.221) 2.867 3.724 ( 4.679 -1.426 0.096) 4.892 3.759 ( 3.785 4.069 0.607) 5.590 3.801 ( -2.872 -0.815 0.218) 2.993 3.815 ( -1.333 3.186 0.450) 3.483 3.957 ( 1.517 2.990 1.229) 3.571 3.978 ( -0.589 5.702 3.487) 6.710 4.043 ( 4.693 3.998 1.283) 6.297 4.155 ( -2.726 4.437 3.887) 6.498 4.157 ( -0.262 3.919 0.401) 3.948 4.190 ( -2.837 4.063 0.543) 4.985 4.380 ( 0.897 -1.398 -0.042) 1.661 4.417 ( -2.095 -2.196 -1.965) 3.615 4.531 ( 3.036 -0.943 3.232) 4.533 4.552 ( -0.088 -4.388 2.709) 5.158 4.622 ( 3.460 -2.569 1.675) 4.623 4.659 ( 1.148 -4.917 2.563) 5.662 4.723 ( 0.391 -3.477 1.918) 3.991 4.795 ( -5.758 -1.252 -1.205) 6.014 5.060 ( -0.086 5.903 -2.554) 6.433 5.076 ( -1.552 5.146 -2.091) 5.767 5.189 ( 0.630 3.532 -3.148) 4.773 5.221 ( -2.228 4.550 -2.105) 5.486 5.284 ( 3.417 1.318 -1.594) 3.994 5.325 ( -0.418 2.550 -2.711) 3.746 5.603 ( 1.731 0.369 -1.393) 2.252 5.644 ( -1.879 1.671 -3.887) 4.630 8.712 ( 0.708 -9.484 0.868) 9.550 8.730 ( -0.815 -9.205 0.870) 9.282 9.057 ( 0.765 -9.762 -1.821) 9.960 9.074 ( -0.764 -9.649 -2.104) 9.905 9.763 ( 8.340 6.285 -1.481) 10.547 10.005 ( -14.462 2.326 -4.796) 15.413 10.914 ( 16.782 -10.873 -4.380) 20.470 11.201 ( -9.785 -9.800 -7.709) 15.849 11.570 ( 0.481 5.137 6.406) 8.225 11.590 ( -1.304 -1.565 6.488) 6.800 12.134 ( 1.853 5.055 -0.090) 5.384 12.176 ( -1.699 5.853 -1.680) 6.322 ======================= Grid point 51 (23/56) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.000 13.824 4.678) 14.594 1.618 ( 0.000 7.520 1.654) 7.700 1.631 ( 0.000 4.407 2.195) 4.923 1.693 ( 0.000 14.037 5.131) 14.945 1.802 ( 0.000 12.065 -0.106) 12.065 1.850 ( 0.000 10.747 3.277) 11.236 2.190 ( 0.000 5.851 1.152) 5.964 2.387 ( 0.000 5.948 -1.876) 6.236 2.519 ( 0.000 0.829 0.676) 1.069 2.603 ( 0.000 2.979 -3.855) 4.872 2.648 ( 0.000 0.863 4.697) 4.775 2.754 ( 0.000 7.957 -2.637) 8.382 2.916 ( 0.000 1.047 -3.471) 3.626 2.947 ( 0.000 7.204 6.431) 9.657 3.013 ( 0.000 5.556 0.540) 5.582 3.050 ( 0.000 4.011 -8.133) 9.068 3.110 ( 0.000 0.821 -6.962) 7.011 3.165 ( 0.000 -4.405 -5.492) 7.041 3.170 ( 0.000 6.153 -5.532) 8.274 3.302 ( 0.000 -6.234 0.269) 6.240 3.547 ( 0.000 -0.657 -1.559) 1.692 3.547 ( 0.000 1.389 -1.308) 1.908 3.645 ( 0.000 -1.497 2.725) 3.110 3.784 ( 0.000 -3.100 3.345) 4.561 3.809 ( 0.000 4.917 1.004) 5.018 3.899 ( 0.000 3.822 2.120) 4.371 3.943 ( 0.000 -0.554 -0.832) 0.999 4.018 ( 0.000 0.022 4.141) 4.141 4.178 ( 0.000 6.843 1.045) 6.923 4.216 ( 0.000 2.435 1.449) 2.833 4.245 ( 0.000 0.740 2.365) 2.478 4.280 ( 0.000 0.523 3.524) 3.562 4.352 ( 0.000 -0.183 0.532) 0.563 4.412 ( 0.000 -3.653 1.645) 4.006 4.458 ( 0.000 0.534 -1.439) 1.535 4.536 ( 0.000 0.239 2.876) 2.886 4.577 ( 0.000 1.514 1.738) 2.305 4.604 ( 0.000 2.987 3.894) 4.907 4.647 ( 0.000 -1.405 2.596) 2.951 4.825 ( 0.000 -1.616 -2.120) 2.666 5.145 ( 0.000 3.648 -3.138) 4.812 5.199 ( 0.000 3.707 -1.006) 3.841 5.278 ( 0.000 3.183 1.569) 3.548 5.295 ( 0.000 6.415 -6.743) 9.307 5.337 ( 0.000 3.708 -2.052) 4.237 5.433 ( 0.000 5.608 -4.758) 7.355 5.590 ( 0.000 1.370 -1.037) 1.718 5.694 ( 0.000 0.764 -5.041) 5.098 8.562 ( 0.000 -4.605 0.498) 4.631 8.602 ( 0.000 -4.424 0.527) 4.455 8.852 ( 0.000 -9.451 -1.507) 9.570 8.893 ( 0.000 -9.120 -1.717) 9.280 9.795 ( 0.000 5.562 0.175) 5.565 10.162 ( 0.000 -3.712 -4.494) 5.829 10.450 ( 0.000 -11.153 0.854) 11.186 10.884 ( 0.000 -23.065 -3.947) 23.400 11.751 ( 0.000 9.732 4.680) 10.799 11.781 ( 0.000 12.659 0.459) 12.667 12.180 ( 0.000 1.463 1.442) 2.054 12.290 ( 0.000 2.454 -3.110) 3.962 ======================= Grid point 52 (24/56) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 5.319 13.621 3.632) 15.067 1.552 ( -5.909 10.146 1.908) 11.895 1.657 ( 2.297 7.040 1.733) 7.605 1.696 ( -0.357 12.827 3.732) 13.363 1.773 ( -0.920 9.703 2.506) 10.064 1.809 ( -3.140 9.878 4.323) 11.231 2.276 ( 7.528 5.239 -1.386) 9.275 2.442 ( -6.467 1.490 -1.500) 6.804 2.464 ( 5.037 5.757 1.546) 7.804 2.568 ( -4.508 4.173 2.545) 6.649 2.663 ( 5.050 2.835 -3.354) 6.692 2.785 ( -4.576 1.528 -2.809) 5.582 2.867 ( 2.957 5.508 -0.431) 6.266 2.947 ( -2.844 8.664 -0.018) 9.119 3.048 ( 3.490 -0.113 1.938) 3.993 3.069 ( 1.458 4.845 -5.573) 7.527 3.126 ( 1.033 1.245 -5.667) 5.894 3.152 ( -0.198 2.066 -5.136) 5.540 3.161 ( -0.896 0.669 -5.067) 5.189 3.218 ( -6.248 -2.529 -0.064) 6.740 3.561 ( 1.144 0.542 -0.388) 1.324 3.574 ( 0.495 -0.236 -0.353) 0.652 3.676 ( 3.404 -2.779 1.198) 4.554 3.751 ( -3.044 -3.568 0.820) 4.761 3.835 ( 2.231 4.353 2.881) 5.676 3.880 ( -1.736 3.588 2.570) 4.743 3.969 ( 2.304 -0.435 -0.161) 2.350 4.012 ( -1.144 -0.288 2.429) 2.701 4.180 ( 0.873 5.144 1.501) 5.429 4.219 ( -0.411 1.819 0.715) 1.997 4.233 ( -1.672 2.525 3.699) 4.780 4.240 ( -1.519 0.772 2.205) 2.786 4.363 ( 1.082 -0.146 1.296) 1.695 4.390 ( -1.424 -1.309 1.473) 2.432 4.492 ( 2.061 -0.859 -0.341) 2.259 4.523 ( -1.059 -0.615 1.733) 2.122 4.599 ( 1.159 0.627 2.813) 3.106 4.609 ( 0.154 1.477 3.736) 4.021 4.684 ( 3.671 -0.143 0.604) 3.723 4.776 ( -4.304 -0.742 -1.555) 4.636 5.148 ( 0.567 4.068 -2.504) 4.810 5.172 ( -1.654 4.432 -1.222) 4.886 5.301 ( 0.980 5.178 -3.068) 6.098 5.311 ( 0.711 2.347 -3.062) 3.923 5.344 ( 1.266 5.462 -1.644) 5.843 5.391 ( -2.822 4.942 -3.274) 6.566 5.629 ( 2.688 1.489 -2.632) 4.046 5.676 ( -1.709 1.047 -4.367) 4.805 8.571 ( 0.815 -4.575 0.514) 4.676 8.591 ( -0.971 -4.485 0.530) 4.619 8.862 ( 0.906 -9.368 -1.556) 9.540 8.883 ( -0.905 -9.201 -1.661) 9.393 9.856 ( 5.790 4.128 -0.436) 7.124 10.018 ( -9.308 0.099 -2.079) 9.538 10.615 ( 10.988 -15.641 -1.560) 19.178 10.810 ( -7.054 -21.015 -3.261) 22.406 11.761 ( 0.895 10.718 4.027) 11.485 11.778 ( -0.513 12.190 2.111) 12.382 12.202 ( 2.172 1.447 -0.262) 2.623 12.259 ( -2.727 2.013 -2.485) 4.203 ======================= Grid point 54 (25/56) ======================= q-point: ( 0.00 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 0.000 8.189 0.577) 8.209 1.698 ( 0.000 3.292 2.361) 4.051 1.707 ( 0.000 1.791 0.585) 1.884 1.834 ( 0.000 -1.931 -0.048) 1.931 1.982 ( 0.000 13.720 4.023) 14.297 2.193 ( 0.000 15.080 -1.236) 15.131 2.316 ( 0.000 6.279 -0.068) 6.279 2.411 ( 0.000 -4.032 0.882) 4.128 2.567 ( 0.000 4.760 2.485) 5.370 2.641 ( 0.000 0.575 -2.040) 2.119 2.673 ( 0.000 0.900 3.100) 3.228 2.870 ( 0.000 3.962 -1.219) 4.146 2.887 ( 0.000 -1.536 -0.925) 1.793 2.957 ( 0.000 -8.074 -0.014) 8.074 2.980 ( 0.000 -1.108 4.941) 5.064 3.113 ( 0.000 -0.587 -6.381) 6.407 3.144 ( 0.000 2.961 -8.237) 8.753 3.189 ( 0.000 -2.258 -5.108) 5.585 3.202 ( 0.000 2.792 -7.360) 7.872 3.233 ( 0.000 0.218 -7.303) 7.307 3.537 ( 0.000 -0.041 -0.251) 0.254 3.575 ( 0.000 0.672 1.302) 1.465 3.612 ( 0.000 -0.971 1.705) 1.962 3.707 ( 0.000 -3.703 1.468) 3.983 3.915 ( 0.000 3.822 4.562) 5.952 3.942 ( 0.000 0.466 1.586) 1.654 3.969 ( 0.000 3.181 3.801) 4.956 4.018 ( 0.000 -0.082 5.296) 5.296 4.235 ( 0.000 -0.116 2.473) 2.476 4.250 ( 0.000 1.040 1.802) 2.080 4.250 ( 0.000 0.937 2.010) 2.217 4.269 ( 0.000 -0.426 4.656) 4.676 4.379 ( 0.000 2.239 1.110) 2.499 4.384 ( 0.000 0.251 1.034) 1.064 4.451 ( 0.000 -1.291 -0.677) 1.458 4.489 ( 0.000 -2.557 0.265) 2.571 4.655 ( 0.000 3.188 0.963) 3.330 4.662 ( 0.000 1.892 0.383) 1.930 4.692 ( 0.000 4.501 1.776) 4.838 4.797 ( 0.000 -1.376 -0.565) 1.487 5.223 ( 0.000 3.813 -3.751) 5.349 5.261 ( 0.000 2.340 -1.672) 2.876 5.327 ( 0.000 1.516 0.713) 1.675 5.351 ( 0.000 0.309 -4.437) 4.448 5.466 ( 0.000 7.406 -4.034) 8.433 5.530 ( 0.000 3.951 -3.751) 5.448 5.617 ( 0.000 0.874 -0.771) 1.166 5.686 ( 0.000 -1.773 -4.148) 4.511 8.517 ( 0.000 0.047 -0.113) 0.123 8.561 ( 0.000 0.245 -0.177) 0.303 8.679 ( 0.000 -7.467 -0.986) 7.532 8.726 ( 0.000 -7.299 -1.090) 7.380 9.932 ( 0.000 8.563 0.375) 8.572 10.111 ( 0.000 -0.958 -1.734) 1.981 10.252 ( 0.000 -8.065 0.957) 8.122 10.468 ( 0.000 -18.170 -1.126) 18.205 11.929 ( 0.000 7.668 2.689) 8.126 12.000 ( 0.000 8.270 -2.789) 8.728 12.181 ( 0.000 -0.686 2.430) 2.525 12.293 ( 0.000 -2.064 -2.877) 3.541 ======================= Grid point 55 (26/56) ======================= q-point: ( 0.33 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 2.889 6.814 0.643) 7.429 1.680 ( -1.758 4.299 1.390) 4.848 1.735 ( 2.542 1.314 0.754) 2.959 1.798 ( -2.992 -0.460 0.509) 3.070 2.013 ( 3.096 14.004 3.065) 14.666 2.108 ( -5.699 14.901 1.310) 16.007 2.373 ( 4.058 2.449 -1.850) 5.089 2.431 ( -0.285 -2.820 0.560) 2.889 2.576 ( 1.285 5.791 1.874) 6.221 2.623 ( -2.886 1.759 1.298) 3.620 2.702 ( 4.467 0.487 -0.926) 4.588 2.807 ( -4.904 0.719 -0.880) 5.034 2.920 ( 2.145 0.592 0.497) 2.280 2.954 ( -1.038 -4.248 0.595) 4.413 3.009 ( 3.094 -2.485 2.550) 4.717 3.081 ( -2.976 -2.577 -2.848) 4.859 3.154 ( 0.545 2.685 -7.702) 8.174 3.169 ( -1.115 0.962 -5.985) 6.163 3.216 ( 0.762 1.642 -7.577) 7.790 3.228 ( -0.425 0.733 -7.940) 7.985 3.559 ( 1.484 -0.229 0.250) 1.522 3.579 ( -0.256 0.919 0.442) 1.052 3.621 ( 1.733 -2.552 1.951) 3.650 3.677 ( -2.692 -3.496 1.335) 4.610 3.925 ( 1.049 3.447 4.608) 5.849 3.952 ( -1.317 3.068 4.455) 5.567 3.966 ( 1.911 0.271 1.949) 2.743 4.005 ( -1.426 -0.309 3.806) 4.076 4.226 ( -0.237 0.889 2.268) 2.447 4.238 ( -0.917 0.547 2.674) 2.879 4.255 ( -0.135 0.738 3.382) 3.464 4.257 ( -0.337 0.350 3.733) 3.765 4.379 ( 0.213 1.782 0.560) 1.880 4.385 ( -0.183 0.986 0.903) 1.350 4.467 ( 1.200 -1.859 -0.601) 2.293 4.485 ( -0.439 -2.389 -0.038) 2.429 4.659 ( 0.606 3.257 1.109) 3.493 4.677 ( -0.953 3.962 1.331) 4.287 4.698 ( 2.789 0.983 0.135) 2.960 4.763 ( -2.944 -0.699 -0.583) 3.082 5.233 ( 1.009 4.078 -2.824) 5.062 5.256 ( -0.814 3.665 -1.795) 4.161 5.330 ( 0.541 0.099 -1.303) 1.415 5.346 ( -0.677 -0.032 -3.225) 3.296 5.481 ( 1.313 7.120 -3.292) 7.953 5.510 ( -1.364 5.807 -2.828) 6.602 5.643 ( 1.792 -0.375 -2.334) 2.966 5.674 ( -1.096 -1.444 -3.741) 4.157 8.526 ( 0.893 0.107 -0.111) 0.907 8.549 ( -1.060 0.206 -0.141) 1.089 8.691 ( 1.005 -7.454 -1.017) 7.590 8.714 ( -1.037 -7.370 -1.068) 7.519 9.963 ( 2.863 6.959 0.118) 7.526 10.042 ( -4.513 2.737 -0.602) 5.313 10.333 ( 5.482 -11.945 -0.160) 13.143 10.431 ( -3.532 -16.461 -0.865) 16.858 11.957 ( 2.348 8.469 2.025) 9.018 11.998 ( -0.950 9.275 -0.662) 9.347 12.193 ( 1.805 -2.155 0.343) 2.831 12.254 ( -3.259 -2.319 -2.283) 4.605 ======================= Grid point 57 (27/56) ======================= q-point: ( 0.00 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 0.000 -2.653 -0.138) 2.656 1.698 ( 0.000 2.653 -0.138) 2.656 1.769 ( 0.000 -3.793 0.475) 3.823 1.769 ( 0.000 3.793 0.475) 3.823 2.231 ( 0.000 -10.308 2.190) 10.538 2.231 ( 0.000 10.308 2.190) 10.538 2.396 ( 0.000 -0.601 -0.622) 0.864 2.396 ( 0.000 0.601 -0.622) 0.864 2.636 ( 0.000 -0.336 0.342) 0.480 2.636 ( 0.000 0.336 0.342) 0.480 2.743 ( 0.000 -9.576 1.189) 9.650 2.743 ( 0.000 9.576 1.189) 9.650 2.900 ( 0.000 -1.525 1.310) 2.010 2.900 ( 0.000 1.525 1.310) 2.010 3.026 ( 0.000 -4.860 -1.276) 5.024 3.026 ( 0.000 4.860 -1.276) 5.024 3.204 ( 0.000 -2.569 -8.207) 8.600 3.204 ( 0.000 2.569 -8.207) 8.600 3.210 ( 0.000 -1.343 -8.225) 8.334 3.210 ( 0.000 1.343 -8.225) 8.334 3.552 ( 0.000 -1.492 1.220) 1.928 3.552 ( 0.000 1.492 1.220) 1.928 3.642 ( 0.000 -2.763 1.389) 3.093 3.642 ( 0.000 2.763 1.389) 3.093 3.950 ( 0.000 -0.136 3.905) 3.907 3.950 ( 0.000 0.136 3.905) 3.907 4.010 ( 0.000 -0.903 5.230) 5.307 4.010 ( 0.000 0.903 5.230) 5.307 4.247 ( 0.000 -0.677 2.661) 2.746 4.247 ( 0.000 0.677 2.661) 2.746 4.265 ( 0.000 -0.477 3.760) 3.791 4.265 ( 0.000 0.477 3.760) 3.791 4.405 ( 0.000 -1.274 -0.870) 1.542 4.405 ( 0.000 1.274 -0.870) 1.542 4.440 ( 0.000 -2.009 0.266) 2.027 4.440 ( 0.000 2.009 0.266) 2.027 4.687 ( 0.000 -0.053 0.283) 0.288 4.687 ( 0.000 0.053 0.283) 0.288 4.761 ( 0.000 -2.407 0.714) 2.510 4.761 ( 0.000 2.407 0.714) 2.510 5.278 ( 0.000 -1.104 -2.778) 2.990 5.278 ( 0.000 1.104 -2.778) 2.990 5.344 ( 0.000 -0.545 -2.383) 2.444 5.344 ( 0.000 0.545 -2.383) 2.444 5.574 ( 0.000 -1.214 -3.538) 3.741 5.574 ( 0.000 1.214 -3.538) 3.741 5.631 ( 0.000 -2.207 -2.146) 3.078 5.631 ( 0.000 2.207 -2.146) 3.078 8.560 ( 0.000 -4.169 -0.571) 4.208 8.560 ( 0.000 4.169 -0.571) 4.208 8.608 ( 0.000 -4.235 -0.643) 4.284 8.608 ( 0.000 4.235 -0.643) 4.284 10.129 ( 0.000 -0.285 -0.432) 0.518 10.129 ( 0.000 0.285 -0.432) 0.518 10.158 ( 0.000 -9.603 0.501) 9.616 10.158 ( 0.000 9.603 0.501) 9.616 12.048 ( 0.000 -3.499 -0.172) 3.503 12.048 ( 0.000 3.499 -0.172) 3.503 12.219 ( 0.000 -4.506 -0.648) 4.553 12.219 ( 0.000 4.506 -0.648) 4.553 ======================= Grid point 59 (28/56) ======================= q-point: ( 0.33 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.719 ( 1.749 -2.586 0.050) 3.123 1.719 ( 1.749 2.586 0.050) 3.123 1.754 ( -1.385 -3.142 0.355) 3.452 1.754 ( -1.385 3.142 0.355) 3.452 2.266 ( 3.304 -10.166 1.271) 10.764 2.266 ( 3.304 10.166 1.271) 10.764 2.349 ( -4.011 -7.769 -0.068) 8.744 2.349 ( -4.011 7.769 -0.068) 8.744 2.665 ( 2.702 -3.207 0.367) 4.209 2.665 ( 2.702 3.207 0.367) 4.209 2.724 ( -2.233 -7.504 0.892) 7.880 2.724 ( -2.233 7.504 0.892) 7.880 2.934 ( 3.163 -2.528 0.970) 4.164 2.934 ( 3.163 2.528 0.970) 4.164 3.000 ( -2.548 -3.793 -0.396) 4.587 3.000 ( -2.548 3.793 -0.396) 4.587 3.206 ( 0.212 -2.051 -8.148) 8.405 3.206 ( 0.212 2.051 -8.148) 8.405 3.210 ( -0.116 -1.718 -8.148) 8.328 3.210 ( -0.116 1.718 -8.148) 8.328 3.572 ( 1.864 -1.564 1.244) 2.733 3.572 ( 1.864 1.564 1.244) 2.733 3.617 ( -2.106 -2.295 1.342) 3.392 3.617 ( -2.106 2.295 1.342) 3.392 3.963 ( 1.229 -0.703 4.123) 4.359 3.963 ( 1.229 0.703 4.123) 4.359 3.993 ( -1.411 -1.012 4.771) 5.077 3.993 ( -1.411 1.012 4.771) 5.077 4.247 ( 0.148 -0.345 3.142) 3.164 4.247 ( 0.148 0.345 3.142) 3.164 4.256 ( -0.681 -0.085 3.712) 3.774 4.256 ( -0.681 0.085 3.712) 3.774 4.418 ( 0.971 -1.538 -0.800) 1.987 4.418 ( 0.971 1.538 -0.800) 1.987 4.435 ( -0.564 -1.911 -0.203) 2.003 4.435 ( -0.564 1.911 -0.203) 2.003 4.701 ( 1.434 -0.808 0.320) 1.677 4.701 ( 1.434 0.808 0.320) 1.677 4.739 ( -1.865 -1.951 0.492) 2.743 4.739 ( -1.865 1.951 0.492) 2.743 5.295 ( 1.444 -1.294 -2.576) 3.225 5.295 ( 1.444 1.294 -2.576) 3.225 5.327 ( -1.430 -1.077 -2.411) 3.003 5.327 ( -1.430 1.077 -2.411) 3.003 5.593 ( 1.497 -1.539 -3.173) 3.832 5.593 ( 1.497 1.539 -3.173) 3.831 5.621 ( -1.017 -1.895 -2.472) 3.277 5.621 ( -1.017 1.895 -2.472) 3.277 8.571 ( 0.991 -4.219 -0.581) 4.373 8.571 ( 0.991 4.219 -0.581) 4.373 8.595 ( -1.104 -4.255 -0.616) 4.439 8.595 ( -1.104 4.255 -0.616) 4.439 10.137 ( 0.715 -4.559 -0.195) 4.619 10.137 ( 0.715 4.559 -0.195) 4.619 10.152 ( -0.588 -8.169 0.271) 8.195 10.152 ( -0.588 8.169 0.271) 8.195 12.091 ( 3.781 -3.817 -0.298) 5.380 12.091 ( 3.781 3.817 -0.298) 5.380 12.177 ( -3.784 -4.313 -0.536) 5.763 12.177 ( -3.784 4.313 -0.536) 5.763 ======================= Grid point 78 (29/56) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 0.000 15.433) 15.433 0.773 ( 0.000 0.000 18.013) 18.013 0.840 ( 0.000 0.000 0.460) 0.460 0.942 ( 0.000 0.000 11.313) 11.313 1.487 ( 0.000 0.000 10.010) 10.010 1.535 ( 0.000 0.000 15.325) 15.325 1.675 ( 0.000 0.000 -4.496) 4.496 1.705 ( 0.000 0.000 -5.784) 5.784 1.818 ( 0.000 0.000 13.194) 13.194 1.857 ( 0.000 0.000 18.886) 18.886 2.151 ( 0.000 0.000 -5.243) 5.243 2.551 ( 0.000 0.000 -4.965) 4.965 2.562 ( 0.000 0.000 -5.494) 5.494 2.567 ( 0.000 0.000 -19.266) 19.266 2.580 ( 0.000 0.000 7.030) 7.030 2.662 ( 0.000 0.000 0.058) 0.058 3.026 ( 0.000 0.000 -1.351) 1.351 3.039 ( 0.000 0.000 -1.332) 1.332 3.087 ( 0.000 0.000 2.590) 2.590 3.170 ( 0.000 0.000 2.636) 2.636 3.198 ( 0.000 0.000 -8.367) 8.367 3.247 ( 0.000 0.000 -15.653) 15.653 3.513 ( 0.000 0.000 -0.301) 0.301 3.695 ( 0.000 0.000 -1.747) 1.747 3.839 ( 0.000 0.000 2.158) 2.158 3.844 ( 0.000 0.000 3.314) 3.314 3.905 ( 0.000 0.000 3.696) 3.696 3.916 ( 0.000 0.000 2.494) 2.494 3.951 ( 0.000 0.000 1.285) 1.285 3.981 ( 0.000 0.000 1.660) 1.660 4.007 ( 0.000 0.000 -2.014) 2.014 4.257 ( 0.000 0.000 -2.201) 2.201 4.267 ( 0.000 0.000 -0.751) 0.751 4.292 ( 0.000 0.000 -1.373) 1.373 4.330 ( 0.000 0.000 -2.131) 2.131 4.356 ( 0.000 0.000 -2.264) 2.264 4.438 ( 0.000 0.000 0.072) 0.072 4.498 ( 0.000 0.000 -15.208) 15.208 4.566 ( 0.000 0.000 -2.985) 2.985 4.855 ( 0.000 0.000 -5.291) 5.291 4.958 ( 0.000 0.000 -3.157) 3.157 5.106 ( 0.000 0.000 -2.562) 2.562 5.197 ( 0.000 0.000 7.573) 7.573 5.267 ( 0.000 0.000 -1.832) 1.832 5.314 ( 0.000 0.000 6.035) 6.035 5.386 ( 0.000 0.000 2.251) 2.251 6.021 ( 0.000 0.000 6.287) 6.287 6.152 ( 0.000 0.000 0.682) 0.682 8.537 ( 0.000 0.000 0.516) 0.516 8.545 ( 0.000 0.000 0.317) 0.317 9.391 ( 0.000 0.000 0.635) 0.635 9.446 ( 0.000 0.000 -0.528) 0.528 9.899 ( 0.000 0.000 -0.038) 0.038 9.906 ( 0.000 0.000 -0.238) 0.238 10.271 ( 0.000 0.000 14.883) 14.883 10.983 ( 0.000 0.000 -13.112) 13.112 11.769 ( 0.000 0.000 2.183) 2.183 11.806 ( 0.000 0.000 2.917) 2.917 11.974 ( 0.000 0.000 7.042) 7.042 12.652 ( 0.000 0.000 -20.733) 20.733 ======================= Grid point 79 (30/56) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 4.014 0.000 10.066) 10.837 0.805 ( -3.038 0.000 2.823) 4.147 0.817 ( 3.782 0.000 16.138) 16.575 0.901 ( -3.651 0.000 12.824) 13.334 1.448 ( -1.121 0.000 14.147) 14.191 1.482 ( -3.734 0.000 12.677) 13.216 1.683 ( 0.724 0.000 -4.861) 4.914 1.698 ( -0.616 0.000 -5.499) 5.533 1.915 ( 7.471 0.000 22.291) 23.510 1.967 ( 5.519 0.000 13.869) 14.927 2.260 ( 8.807 0.000 -6.047) 10.683 2.469 ( -9.301 0.000 -13.846) 16.680 2.503 ( -3.020 0.000 2.499) 3.920 2.554 ( 0.257 0.000 -5.103) 5.109 2.560 ( -0.243 0.000 -5.367) 5.373 2.575 ( -7.077 0.000 -4.064) 8.161 3.029 ( 0.280 0.000 -1.346) 1.375 3.035 ( -0.288 0.000 -1.337) 1.368 3.099 ( 1.211 0.000 -0.328) 1.255 3.135 ( -2.233 0.000 1.001) 2.448 3.234 ( 2.449 0.000 -7.045) 7.459 3.258 ( 0.264 0.000 -11.569) 11.572 3.563 ( 3.601 0.000 -1.427) 3.873 3.639 ( -3.950 0.000 -1.701) 4.301 3.856 ( 1.093 0.000 3.320) 3.495 3.863 ( 3.875 0.000 0.916) 3.982 3.884 ( -1.494 0.000 3.394) 3.709 3.956 ( -3.656 0.000 -1.735) 4.047 3.964 ( 0.842 0.000 1.583) 1.793 3.977 ( -0.429 0.000 1.657) 1.712 4.021 ( 6.056 0.000 0.778) 6.106 4.156 ( -6.602 0.000 -1.070) 6.688 4.272 ( 0.412 0.000 -0.896) 0.986 4.283 ( -0.629 0.000 -1.205) 1.359 4.339 ( 0.655 0.000 -2.175) 2.272 4.351 ( -0.443 0.000 -2.240) 2.284 4.509 ( 2.850 0.000 -7.442) 7.970 4.522 ( 1.204 0.000 -11.512) 11.574 4.681 ( 9.561 0.000 -4.308) 10.487 4.828 ( -3.447 0.000 -7.414) 8.176 4.923 ( -0.740 0.000 0.031) 0.741 5.007 ( -7.529 0.000 -1.312) 7.643 5.192 ( 0.648 0.000 7.071) 7.100 5.225 ( -2.417 0.000 4.596) 5.193 5.385 ( 4.734 0.000 2.472) 5.341 5.433 ( 0.978 0.000 1.155) 1.513 6.022 ( 0.671 0.000 6.250) 6.286 6.079 ( -4.860 0.000 4.238) 6.448 8.539 ( 0.160 0.000 0.467) 0.494 8.543 ( -0.161 0.000 0.367) 0.401 9.405 ( 1.251 0.000 0.473) 1.337 9.433 ( -1.166 0.000 -0.021) 1.166 9.901 ( 0.149 0.000 -0.089) 0.173 9.905 ( -0.148 0.000 -0.188) 0.240 10.367 ( 9.482 0.000 11.601) 14.983 10.666 ( -19.247 0.000 2.845) 19.456 11.803 ( 4.404 0.000 4.493) 6.292 11.895 ( -3.231 0.000 4.707) 5.710 12.214 ( 21.163 0.000 -13.657) 25.187 12.547 ( -10.439 0.000 -20.433) 22.946 ======================= Grid point 81 (31/56) ======================= q-point: ( 0.00 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 9.290 13.240) 16.174 0.813 ( 0.000 4.020 4.105) 5.746 0.980 ( 0.000 11.789 15.422) 19.412 1.168 ( 0.000 18.368 9.746) 20.794 1.537 ( 0.000 5.011 6.662) 8.336 1.568 ( 0.000 5.737 3.860) 6.915 1.785 ( 0.000 0.089 6.544) 6.545 1.835 ( 0.000 3.247 2.236) 3.943 1.887 ( 0.000 14.099 -0.072) 14.099 1.888 ( 0.000 12.883 17.119) 21.425 2.178 ( 0.000 2.815 -3.686) 4.638 2.458 ( 0.000 -4.566 1.864) 4.932 2.512 ( 0.000 -2.088 -11.579) 11.765 2.590 ( 0.000 0.787 -8.546) 8.582 2.720 ( 0.000 4.763 -0.476) 4.787 2.722 ( 0.000 9.437 -0.025) 9.437 3.006 ( 0.000 2.133 -3.636) 4.215 3.101 ( 0.000 0.310 -6.148) 6.156 3.132 ( 0.000 -0.784 2.738) 2.848 3.206 ( 0.000 -0.181 -12.884) 12.885 3.243 ( 0.000 5.922 -2.365) 6.377 3.290 ( 0.000 13.225 2.981) 13.557 3.502 ( 0.000 -0.435 -0.196) 0.477 3.679 ( 0.000 -1.385 -1.730) 2.217 3.805 ( 0.000 -2.375 1.933) 3.062 3.890 ( 0.000 -2.404 -0.536) 2.463 3.895 ( 0.000 4.279 3.910) 5.796 3.928 ( 0.000 -2.606 2.582) 3.669 3.953 ( 0.000 3.789 3.779) 5.351 4.013 ( 0.000 3.794 1.195) 3.978 4.031 ( 0.000 3.557 2.406) 4.294 4.234 ( 0.000 -1.751 -2.020) 2.673 4.347 ( 0.000 0.208 -4.814) 4.819 4.373 ( 0.000 4.149 -0.381) 4.167 4.406 ( 0.000 4.276 -1.607) 4.568 4.442 ( 0.000 12.256 -5.212) 13.318 4.520 ( 0.000 9.666 -3.247) 10.197 4.537 ( 0.000 3.342 -9.550) 10.118 4.581 ( 0.000 2.705 -4.260) 5.046 4.841 ( 0.000 -1.126 -4.942) 5.069 4.941 ( 0.000 -1.727 -2.309) 2.883 5.105 ( 0.000 0.029 -2.437) 2.437 5.170 ( 0.000 -2.289 5.773) 6.210 5.213 ( 0.000 -4.760 -1.319) 4.939 5.269 ( 0.000 -4.215 5.350) 6.811 5.353 ( 0.000 -3.075 1.533) 3.436 5.906 ( 0.000 -9.665 5.301) 11.024 5.943 ( 0.000 -15.797 4.160) 16.335 8.729 ( 0.000 13.964 -2.177) 14.133 8.785 ( 0.000 15.070 -6.176) 16.286 9.388 ( 0.000 0.369 1.926) 1.961 9.472 ( 0.000 -0.204 -0.552) 0.588 9.625 ( 0.000 -18.414 3.134) 18.679 9.737 ( 0.000 -8.260 -3.217) 8.864 10.513 ( 0.000 14.651 8.568) 16.973 11.035 ( 0.000 3.829 -8.719) 9.523 11.729 ( 0.000 -3.657 3.704) 5.205 11.858 ( 0.000 4.954 1.283) 5.118 11.983 ( 0.000 1.380 4.946) 5.134 12.460 ( 0.000 -17.560 -15.557) 23.460 ======================= Grid point 82 (32/56) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.844 6.301 11.134) 12.821 0.796 ( -1.789 3.488 5.407) 6.678 1.024 ( 4.162 14.149 14.707) 20.828 1.121 ( -4.282 16.834 11.007) 20.564 1.504 ( -1.163 5.817 8.791) 10.605 1.525 ( -2.753 5.124 5.598) 8.073 1.812 ( 1.696 7.598 0.317) 7.792 1.840 ( -0.869 9.678 -1.376) 9.814 1.962 ( 5.674 8.307 17.946) 20.573 1.979 ( 5.980 5.159 8.036) 11.267 2.277 ( 8.011 1.856 -4.966) 9.606 2.411 ( -2.593 -3.545 -4.197) 6.075 2.477 ( -3.976 -1.975 -11.567) 12.389 2.492 ( -8.231 -0.002 -0.245) 8.235 2.692 ( -0.812 7.321 -2.166) 7.677 2.704 ( -1.369 9.450 -2.296) 9.821 3.031 ( 2.119 1.284 -2.528) 3.540 3.082 ( -2.478 -1.373 -1.204) 3.078 3.126 ( 1.443 3.995 -3.742) 5.661 3.179 ( -3.011 2.212 -5.158) 6.369 3.264 ( 1.656 4.285 -3.178) 5.586 3.284 ( -0.029 6.297 -2.635) 6.826 3.559 ( 3.852 0.564 -1.113) 4.049 3.636 ( -3.541 0.193 -1.493) 3.848 3.824 ( 2.636 -2.393 1.213) 3.761 3.881 ( -2.077 -3.220 -0.595) 3.877 3.904 ( 1.032 3.855 3.784) 5.499 3.928 ( -0.950 2.225 3.491) 4.248 4.006 ( 4.374 0.945 2.272) 5.019 4.022 ( 1.117 2.883 1.225) 3.326 4.028 ( 0.136 3.507 1.983) 4.031 4.137 ( -6.430 -1.250 -0.535) 6.573 4.355 ( 0.757 1.358 -4.226) 4.503 4.376 ( -1.137 2.549 -3.226) 4.266 4.421 ( 1.234 9.493 -2.372) 9.863 4.436 ( -0.423 10.571 -3.388) 11.108 4.551 ( 2.171 5.346 -5.790) 8.174 4.565 ( 0.849 4.617 -9.127) 10.263 4.677 ( 8.005 -0.205 -4.798) 9.335 4.810 ( -3.937 -1.626 -7.288) 8.441 4.915 ( 0.415 -0.543 1.024) 1.231 5.011 ( -7.238 0.471 -0.942) 7.315 5.160 ( 0.363 -2.852 5.393) 6.111 5.182 ( -1.756 -3.775 3.350) 5.344 5.339 ( 4.559 -4.130 2.326) 6.577 5.390 ( 0.537 -4.018 0.815) 4.135 5.893 ( -0.519 -10.832 5.633) 12.220 5.911 ( -2.073 -12.745 5.195) 13.919 8.740 ( 1.020 14.397 -2.828) 14.708 8.767 ( -1.396 15.012 -4.747) 15.806 9.418 ( 2.585 2.249 1.367) 3.689 9.465 ( -1.192 2.760 -0.037) 3.006 9.621 ( 0.345 -19.591 2.561) 19.760 9.671 ( -4.329 -15.378 0.041) 15.976 10.614 ( 8.745 16.031 5.886) 19.186 10.841 ( -12.837 12.360 0.320) 17.823 11.816 ( 5.260 0.488 3.318) 6.238 11.916 ( -3.314 2.151 3.302) 5.149 12.097 ( 15.294 -9.261 -8.072) 19.617 12.366 ( -9.155 -16.247 -14.885) 23.861 ======================= Grid point 84 (33/56) ======================= q-point: ( 0.00 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.000 10.804 7.502) 13.153 1.041 ( 0.000 17.441 8.790) 19.531 1.244 ( 0.000 14.053 14.725) 20.354 1.501 ( 0.000 11.568 13.355) 17.668 1.648 ( 0.000 0.528 1.055) 1.180 1.649 ( 0.000 4.811 -1.266) 4.975 1.886 ( 0.000 12.685 3.219) 13.087 1.992 ( 0.000 12.829 2.208) 13.017 2.187 ( 0.000 11.434 5.388) 12.640 2.234 ( 0.000 18.158 -2.189) 18.289 2.295 ( 0.000 10.771 2.903) 11.156 2.432 ( 0.000 3.817 0.601) 3.864 2.489 ( 0.000 0.065 -8.213) 8.214 2.613 ( 0.000 1.769 -6.905) 7.128 2.791 ( 0.000 2.508 -0.060) 2.509 2.917 ( 0.000 8.358 0.554) 8.376 3.040 ( 0.000 -3.321 -8.140) 8.792 3.101 ( 0.000 -1.275 0.338) 1.319 3.147 ( 0.000 9.785 -3.641) 10.441 3.199 ( 0.000 -0.668 -8.960) 8.985 3.424 ( 0.000 6.114 -0.142) 6.116 3.542 ( 0.000 6.933 0.907) 6.992 3.584 ( 0.000 13.145 2.256) 13.337 3.636 ( 0.000 -3.131 -0.653) 3.198 3.770 ( 0.000 0.422 0.739) 0.851 3.835 ( 0.000 -2.535 -1.437) 2.914 3.906 ( 0.000 -0.039 3.586) 3.586 3.977 ( 0.000 3.222 3.972) 5.115 4.033 ( 0.000 3.304 3.449) 4.776 4.090 ( 0.000 3.725 0.622) 3.776 4.133 ( 0.000 6.156 3.411) 7.038 4.210 ( 0.000 0.471 -1.427) 1.503 4.343 ( 0.000 -0.450 -5.236) 5.255 4.429 ( 0.000 2.648 1.072) 2.857 4.442 ( 0.000 -0.434 0.186) 0.472 4.637 ( 0.000 6.059 -1.744) 6.305 4.653 ( 0.000 3.326 -3.343) 4.715 4.687 ( 0.000 5.884 -2.128) 6.257 4.687 ( 0.000 6.261 -2.673) 6.808 4.840 ( 0.000 0.600 -6.667) 6.694 4.906 ( 0.000 0.675 1.319) 1.482 5.095 ( 0.000 -3.532 -0.810) 3.623 5.131 ( 0.000 -0.349 -2.494) 2.519 5.140 ( 0.000 0.352 -0.064) 0.358 5.171 ( 0.000 -3.989 1.629) 4.309 5.280 ( 0.000 -3.476 -0.584) 3.524 5.666 ( 0.000 -10.141 1.594) 10.265 5.704 ( 0.000 -9.224 2.153) 9.472 8.892 ( 0.000 -0.391 -1.050) 1.120 8.894 ( 0.000 -3.604 -1.175) 3.791 9.244 ( 0.000 -14.869 -0.245) 14.871 9.255 ( 0.000 -14.275 -1.216) 14.326 9.511 ( 0.000 8.204 2.306) 8.522 9.863 ( 0.000 12.070 -12.546) 17.410 10.721 ( 0.000 4.478 3.904) 5.940 11.112 ( 0.000 3.419 -6.389) 7.246 11.665 ( 0.000 -1.121 7.307) 7.392 11.967 ( 0.000 0.616 -1.304) 1.443 12.041 ( 0.000 4.261 0.107) 4.262 12.055 ( 0.000 -15.211 -3.639) 15.640 ======================= Grid point 85 (34/56) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 0.298 12.190 8.394) 14.803 0.993 ( -3.006 15.422 9.237) 18.226 1.310 ( 5.521 13.983 13.939) 20.501 1.438 ( -5.764 13.195 13.181) 19.521 1.619 ( -1.048 3.337 0.453) 3.527 1.629 ( -1.504 4.282 3.139) 5.518 1.966 ( 6.408 9.879 1.054) 11.823 2.036 ( 1.026 13.555 -0.594) 13.607 2.229 ( 2.329 13.613 3.758) 14.313 2.257 ( 2.057 16.773 5.135) 17.662 2.341 ( 3.794 4.288 -5.563) 7.983 2.404 ( -2.532 5.175 1.471) 5.945 2.460 ( -1.050 2.154 -4.710) 5.285 2.538 ( -6.188 3.783 -5.127) 8.882 2.799 ( 1.681 2.887 -1.133) 3.528 2.868 ( -4.140 4.805 -1.364) 6.488 3.055 ( 2.195 0.343 -3.164) 3.867 3.103 ( -1.511 2.857 -4.466) 5.513 3.163 ( 1.737 3.192 -2.632) 4.487 3.191 ( -0.783 0.335 -7.479) 7.528 3.413 ( -0.244 6.203 0.479) 6.226 3.449 ( -4.209 7.636 2.523) 9.077 3.637 ( 2.812 6.585 -1.525) 7.321 3.675 ( 0.245 4.941 -0.372) 4.961 3.782 ( 2.058 -1.557 0.534) 2.635 3.824 ( -1.258 -2.123 -0.787) 2.590 3.954 ( 3.356 0.492 2.140) 4.011 3.981 ( 0.210 3.163 4.000) 5.104 4.033 ( 0.856 2.110 2.433) 3.332 4.090 ( -1.334 2.024 -0.456) 2.467 4.128 ( -0.457 5.878 3.122) 6.671 4.141 ( -3.640 3.591 2.004) 5.492 4.361 ( 1.534 -0.269 -4.178) 4.459 4.392 ( -1.342 -0.071 -1.944) 2.364 4.555 ( 5.497 3.042 0.499) 6.303 4.615 ( -1.604 5.133 -0.694) 5.423 4.661 ( 2.220 0.619 -2.951) 3.745 4.701 ( 0.496 6.351 -3.246) 7.150 4.708 ( 1.257 6.530 -3.924) 7.721 4.778 ( -5.432 -1.296 -6.203) 8.346 4.923 ( 2.605 1.919 2.437) 4.050 5.021 ( -6.406 -0.324 2.286) 6.809 5.105 ( 0.639 -1.481 -1.525) 2.220 5.120 ( -0.798 -0.640 -1.542) 1.851 5.250 ( 3.547 -3.681 -0.332) 5.123 5.293 ( -0.254 -4.706 -0.977) 4.814 5.667 ( 0.691 -9.012 2.130) 9.286 5.692 ( -1.213 -8.902 2.167) 9.242 8.893 ( 0.066 -1.358 -1.045) 1.715 8.894 ( -0.028 -2.668 -1.122) 2.894 9.252 ( 0.503 -15.604 -0.548) 15.622 9.256 ( 0.024 -15.006 -0.984) 15.038 9.559 ( 5.071 10.092 0.314) 11.299 9.723 ( -9.988 11.592 -6.032) 16.448 10.866 ( 10.478 6.947 -0.303) 12.575 11.048 ( -6.269 6.699 -4.112) 10.054 11.744 ( 7.080 -6.384 4.513) 10.547 11.911 ( -7.830 -10.902 0.626) 13.437 12.014 ( 2.719 3.411 -2.124) 4.852 12.068 ( -1.507 -3.482 -3.169) 4.943 ======================= Grid point 87 (35/56) ======================= q-point: ( 0.00 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.000 14.051 8.989) 16.680 1.413 ( 0.000 18.208 4.555) 18.770 1.536 ( 0.000 14.590 11.418) 18.527 1.627 ( 0.000 3.971 4.861) 6.277 1.650 ( 0.000 0.669 1.229) 1.399 1.787 ( 0.000 8.023 4.304) 9.105 2.174 ( 0.000 4.506 6.010) 7.511 2.175 ( 0.000 12.911 -0.774) 12.934 2.392 ( 0.000 9.684 -5.143) 10.965 2.477 ( 0.000 9.037 -3.132) 9.564 2.505 ( 0.000 2.909 -0.185) 2.915 2.561 ( 0.000 10.412 -5.049) 11.572 2.674 ( 0.000 5.674 -6.793) 8.851 2.699 ( 0.000 17.339 4.500) 17.913 2.859 ( 0.000 4.472 -3.465) 5.657 2.955 ( 0.000 -2.081 -8.960) 9.199 3.064 ( 0.000 -1.964 1.088) 2.245 3.075 ( 0.000 4.320 3.782) 5.742 3.162 ( 0.000 -3.030 -3.485) 4.618 3.330 ( 0.000 5.737 -3.365) 6.651 3.487 ( 0.000 1.939 -2.636) 3.272 3.547 ( 0.000 -4.770 -0.382) 4.785 3.684 ( 0.000 0.404 0.837) 0.929 3.727 ( 0.000 7.583 1.507) 7.732 3.806 ( 0.000 1.026 -1.306) 1.661 3.888 ( 0.000 4.732 -2.046) 5.155 3.903 ( 0.000 -0.388 3.411) 3.433 4.055 ( 0.000 5.014 2.699) 5.694 4.067 ( 0.000 2.884 3.097) 4.232 4.172 ( 0.000 4.278 0.855) 4.362 4.250 ( 0.000 4.849 3.424) 5.936 4.271 ( 0.000 4.066 0.629) 4.114 4.343 ( 0.000 1.356 -0.221) 1.374 4.433 ( 0.000 0.152 1.061) 1.072 4.470 ( 0.000 0.310 -0.505) 0.593 4.627 ( 0.000 -1.234 4.020) 4.205 4.703 ( 0.000 -4.341 3.647) 5.670 4.714 ( 0.000 0.974 6.388) 6.462 4.771 ( 0.000 0.075 2.628) 2.629 4.805 ( 0.000 -2.180 -3.104) 3.793 5.003 ( 0.000 5.076 -3.433) 6.128 5.046 ( 0.000 1.219 -5.596) 5.728 5.106 ( 0.000 0.021 -3.718) 3.718 5.200 ( 0.000 5.349 -2.405) 5.865 5.206 ( 0.000 4.509 -2.250) 5.039 5.245 ( 0.000 0.513 -3.613) 3.649 5.555 ( 0.000 -1.385 -4.967) 5.157 5.569 ( 0.000 -3.723 -1.301) 3.944 8.738 ( 0.000 -9.336 2.714) 9.723 8.773 ( 0.000 -8.619 2.728) 9.040 8.995 ( 0.000 -10.158 -3.714) 10.816 9.022 ( 0.000 -9.485 -3.827) 10.228 9.684 ( 0.000 7.369 1.399) 7.500 10.025 ( 0.000 3.798 -10.391) 11.063 10.677 ( 0.000 -7.626 1.955) 7.873 11.082 ( 0.000 -9.620 -11.583) 15.057 11.721 ( 0.000 6.168 8.528) 10.524 11.747 ( 0.000 -3.447 7.402) 8.165 12.114 ( 0.000 5.015 -1.718) 5.301 12.136 ( 0.000 4.564 -3.857) 5.976 ======================= Grid point 88 (36/56) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 2.552 15.110 8.139) 17.351 1.331 ( -5.440 16.854 5.909) 18.670 1.582 ( 3.486 12.339 11.733) 17.380 1.616 ( 0.489 4.350 6.373) 7.732 1.693 ( 0.358 4.106 2.042) 4.599 1.734 ( -4.218 9.040 4.346) 10.881 2.146 ( 5.667 6.291 -1.435) 8.588 2.299 ( -3.394 9.607 -3.870) 10.899 2.399 ( 1.121 5.490 2.687) 6.214 2.440 ( 2.180 7.619 -3.060) 8.495 2.502 ( 2.081 7.032 -1.025) 7.405 2.618 ( 0.119 12.576 -5.540) 13.743 2.632 ( -1.486 6.822 -1.594) 7.162 2.686 ( -1.912 14.495 1.363) 14.684 2.854 ( 0.268 3.665 -3.785) 5.275 2.896 ( -3.733 0.797 -5.153) 6.413 3.065 ( 1.905 -1.090 -3.208) 3.886 3.107 ( -1.150 -0.968 -4.030) 4.301 3.179 ( 3.614 0.191 2.444) 4.367 3.275 ( -4.666 2.949 0.191) 5.523 3.500 ( 1.950 3.483 -1.166) 4.158 3.547 ( -1.749 1.902 -0.409) 2.616 3.727 ( 3.674 -1.343 0.407) 3.933 3.754 ( 2.284 4.390 -0.417) 4.966 3.797 ( -1.043 0.712 -0.722) 1.455 3.824 ( -3.142 4.113 0.338) 5.187 3.958 ( 3.085 -0.157 -0.631) 3.153 4.027 ( -2.926 0.607 0.123) 2.991 4.098 ( 2.827 6.426 3.843) 8.003 4.158 ( -2.100 4.951 0.857) 5.446 4.241 ( -0.598 4.991 3.580) 6.171 4.247 ( -1.052 5.106 3.790) 6.445 4.361 ( 1.508 0.813 -0.544) 1.798 4.394 ( -1.723 0.675 0.269) 1.870 4.549 ( 4.358 -3.046 -1.353) 5.486 4.611 ( -1.734 -1.804 1.444) 2.889 4.691 ( 0.895 0.047 4.891) 4.973 4.734 ( -0.563 -1.244 4.067) 4.290 4.768 ( -1.314 -1.066 0.832) 1.885 4.775 ( -0.249 -1.389 2.397) 2.781 5.001 ( 0.377 4.850 -2.893) 5.660 5.030 ( -2.154 3.744 -2.713) 5.101 5.109 ( 1.821 0.973 -4.566) 5.011 5.159 ( -2.501 3.484 -4.132) 5.955 5.240 ( 1.268 2.969 -2.806) 4.277 5.250 ( 0.151 1.273 -4.317) 4.503 5.562 ( 0.643 -1.663 -3.433) 3.868 5.571 ( -0.041 -2.863 -1.868) 3.419 8.746 ( 0.728 -9.199 2.727) 9.623 8.764 ( -0.810 -8.844 2.737) 9.293 9.002 ( 0.606 -10.007 -3.744) 10.702 9.016 ( -0.584 -9.669 -3.796) 10.404 9.741 ( 5.538 7.015 -0.424) 8.947 9.899 ( -9.024 5.392 -5.413) 11.824 10.833 ( 11.329 -9.366 -3.206) 15.045 11.025 ( -6.109 -10.338 -9.162) 15.104 11.721 ( 0.313 4.239 8.300) 9.325 11.736 ( -0.916 0.380 7.794) 7.857 12.111 ( 0.066 4.677 -2.515) 5.311 12.123 ( -0.967 4.276 -3.650) 5.705 ======================= Grid point 90 (37/56) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 0.000 10.145 6.110) 11.842 1.652 ( 0.000 4.706 1.365) 4.900 1.682 ( 0.000 2.937 2.453) 3.826 1.789 ( 0.000 9.984 -1.406) 10.083 1.824 ( 0.000 13.458 7.770) 15.540 1.934 ( 0.000 8.293 4.973) 9.670 2.242 ( 0.000 3.422 4.451) 5.615 2.371 ( 0.000 6.827 0.673) 6.860 2.535 ( 0.000 5.181 -2.502) 5.754 2.551 ( 0.000 2.288 1.425) 2.696 2.680 ( 0.000 4.180 -1.732) 4.525 2.682 ( 0.000 9.330 -5.069) 10.618 2.847 ( 0.000 8.110 -7.457) 11.017 2.908 ( 0.000 -1.243 -2.328) 2.639 2.928 ( 0.000 0.654 -7.622) 7.650 2.974 ( 0.000 7.637 -4.145) 8.689 3.044 ( 0.000 0.402 -4.141) 4.161 3.081 ( 0.000 -4.016 -0.772) 4.090 3.137 ( 0.000 1.048 7.162) 7.239 3.304 ( 0.000 -6.335 -0.491) 6.354 3.507 ( 0.000 0.195 -2.238) 2.247 3.524 ( 0.000 1.947 -1.139) 2.256 3.676 ( 0.000 -1.656 0.539) 1.741 3.748 ( 0.000 -2.044 -2.494) 3.224 3.917 ( 0.000 2.850 4.636) 5.442 3.928 ( 0.000 1.870 -0.514) 1.939 3.932 ( 0.000 7.040 1.444) 7.186 4.073 ( 0.000 0.582 0.584) 0.824 4.218 ( 0.000 5.945 2.383) 6.405 4.246 ( 0.000 2.721 1.191) 2.971 4.307 ( 0.000 0.966 3.729) 3.852 4.324 ( 0.000 2.039 2.061) 2.899 4.416 ( 0.000 4.095 3.268) 5.239 4.449 ( 0.000 -1.027 1.797) 2.069 4.459 ( 0.000 2.089 3.263) 3.874 4.585 ( 0.000 -4.907 2.243) 5.396 4.658 ( 0.000 1.623 5.978) 6.195 4.703 ( 0.000 -2.543 5.083) 5.683 4.708 ( 0.000 -2.004 4.578) 4.997 4.770 ( 0.000 -0.685 -3.102) 3.177 5.078 ( 0.000 3.228 -3.426) 4.707 5.121 ( 0.000 3.936 -8.623) 9.479 5.155 ( 0.000 4.309 -5.351) 6.870 5.273 ( 0.000 1.322 -5.703) 5.855 5.303 ( 0.000 5.067 -0.824) 5.133 5.338 ( 0.000 7.448 -1.112) 7.531 5.551 ( 0.000 1.298 -2.765) 3.054 5.566 ( 0.000 1.357 -7.219) 7.345 8.582 ( 0.000 -5.649 1.607) 5.873 8.622 ( 0.000 -5.619 1.445) 5.802 8.810 ( 0.000 -8.507 -2.620) 8.902 8.847 ( 0.000 -8.152 -2.851) 8.636 9.809 ( 0.000 5.853 1.460) 6.032 10.054 ( 0.000 0.241 -5.994) 5.999 10.479 ( 0.000 -10.741 2.195) 10.963 10.774 ( 0.000 -17.736 -6.730) 18.970 11.825 ( 0.000 7.519 4.030) 8.531 11.867 ( 0.000 7.440 6.602) 9.947 12.187 ( 0.000 2.240 -1.076) 2.485 12.206 ( 0.000 2.072 -5.271) 5.664 ======================= Grid point 91 (38/56) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 3.488 10.391 5.217) 12.139 1.604 ( -4.571 8.613 3.241) 10.275 1.691 ( 2.334 3.823 1.103) 4.613 1.753 ( -2.950 6.021 0.950) 6.772 1.862 ( 2.779 11.045 6.872) 13.302 1.927 ( -2.327 10.277 7.402) 12.877 2.246 ( 5.044 4.681 -1.376) 7.018 2.406 ( -6.888 3.163 -2.046) 7.851 2.517 ( 5.225 5.121 3.082) 7.939 2.592 ( 0.220 6.653 -2.417) 7.082 2.620 ( 1.708 4.106 0.922) 4.541 2.722 ( -3.141 2.475 -3.540) 5.341 2.834 ( -0.224 8.442 -4.450) 9.546 2.855 ( -1.566 4.131 -6.708) 8.032 2.967 ( 1.684 2.457 -5.466) 6.225 2.980 ( 0.309 7.275 -4.516) 8.568 3.031 ( -0.294 -0.833 -4.618) 4.702 3.054 ( -2.113 -3.822 -2.343) 4.957 3.182 ( 3.558 -0.704 5.890) 6.917 3.261 ( -3.571 -3.517 2.267) 5.501 3.545 ( 1.773 1.062 -1.324) 2.454 3.551 ( 1.790 -0.901 -1.641) 2.590 3.689 ( 1.623 -2.429 0.090) 2.923 3.733 ( -1.729 -3.046 -1.686) 3.887 3.900 ( -0.101 5.064 2.357) 5.586 3.916 ( -1.171 6.320 1.188) 6.536 3.968 ( 2.868 1.722 0.426) 3.372 4.037 ( -3.240 0.898 -0.025) 3.362 4.226 ( 0.985 4.566 2.518) 5.306 4.246 ( -0.456 3.454 2.040) 4.037 4.307 ( 0.275 1.743 3.492) 3.913 4.319 ( -0.598 2.367 3.721) 4.450 4.408 ( 0.107 2.668 2.975) 3.997 4.426 ( -1.331 1.824 2.695) 3.516 4.496 ( 2.722 -1.162 1.322) 3.241 4.557 ( -2.671 -3.160 1.726) 4.483 4.682 ( 1.802 -0.398 4.694) 5.044 4.702 ( -0.451 -3.003 4.235) 5.211 4.710 ( 0.701 -1.383 3.594) 3.914 4.745 ( -2.080 -0.362 -0.581) 2.190 5.086 ( 1.132 3.908 -3.753) 5.535 5.123 ( -2.144 3.929 -3.969) 5.982 5.165 ( 3.233 4.250 -8.182) 9.771 5.236 ( -3.179 2.986 -6.847) 8.118 5.319 ( 1.220 5.000 -1.291) 5.306 5.337 ( -0.328 6.157 -0.699) 6.205 5.563 ( 0.672 1.223 -3.754) 4.005 5.568 ( 0.109 1.236 -5.843) 5.973 8.591 ( 0.823 -5.638 1.593) 5.916 8.611 ( -0.942 -5.621 1.515) 5.898 8.819 ( 0.816 -8.438 -2.693) 8.895 8.838 ( -0.819 -8.258 -2.806) 8.761 9.853 ( 4.123 4.932 0.241) 6.433 9.967 ( -6.339 2.334 -2.922) 7.360 10.585 ( 7.794 -13.392 -1.078) 15.532 10.724 ( -4.884 -16.732 -4.966) 18.124 11.844 ( 1.460 8.012 4.651) 9.378 11.866 ( -0.427 7.946 6.030) 9.984 12.179 ( -0.333 1.903 -2.334) 3.030 12.189 ( -1.161 1.870 -4.419) 4.937 ======================= Grid point 93 (39/56) ======================= q-point: ( 0.00 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 0.000 4.894 2.004) 5.288 1.715 ( 0.000 1.904 0.014) 1.904 1.745 ( 0.000 2.398 2.264) 3.298 1.830 ( 0.000 -2.967 -0.371) 2.990 2.078 ( 0.000 11.532 4.894) 12.527 2.167 ( 0.000 10.963 -1.174) 11.026 2.331 ( 0.000 5.286 2.269) 5.753 2.445 ( 0.000 0.274 2.569) 2.583 2.597 ( 0.000 1.013 -2.233) 2.452 2.620 ( 0.000 5.026 1.775) 5.330 2.724 ( 0.000 -2.351 0.861) 2.504 2.823 ( 0.000 4.916 -4.337) 6.556 2.864 ( 0.000 1.254 -1.832) 2.220 2.948 ( 0.000 -6.359 -1.057) 6.446 2.969 ( 0.000 2.855 -5.504) 6.200 2.980 ( 0.000 3.542 -5.390) 6.450 3.047 ( 0.000 0.281 -5.959) 5.965 3.075 ( 0.000 1.193 -4.304) 4.466 3.110 ( 0.000 -3.500 5.475) 6.498 3.180 ( 0.000 -5.298 -0.435) 5.316 3.513 ( 0.000 0.764 -1.736) 1.897 3.569 ( 0.000 2.027 -1.668) 2.625 3.620 ( 0.000 -3.246 -0.711) 3.323 3.689 ( 0.000 -3.363 -2.746) 4.342 3.980 ( 0.000 2.829 1.957) 3.440 4.002 ( 0.000 3.759 3.462) 5.111 4.033 ( 0.000 3.212 1.690) 3.629 4.084 ( 0.000 0.354 0.960) 1.023 4.293 ( 0.000 2.924 2.378) 3.769 4.306 ( 0.000 3.599 2.614) 4.448 4.332 ( 0.000 1.874 6.311) 6.583 4.361 ( 0.000 1.369 3.688) 3.934 4.427 ( 0.000 -1.508 3.692) 3.988 4.451 ( 0.000 -1.073 1.700) 2.011 4.469 ( 0.000 -1.333 8.684) 8.786 4.499 ( 0.000 -3.362 1.232) 3.581 4.669 ( 0.000 1.064 0.221) 1.086 4.691 ( 0.000 1.367 2.790) 3.107 4.735 ( 0.000 2.650 2.359) 3.548 4.777 ( 0.000 0.751 -1.514) 1.690 5.142 ( 0.000 2.867 -4.554) 5.381 5.180 ( 0.000 1.792 -7.323) 7.539 5.226 ( 0.000 2.195 -7.027) 7.361 5.281 ( 0.000 -0.528 -6.150) 6.173 5.414 ( 0.000 5.726 -0.955) 5.806 5.472 ( 0.000 5.382 -0.885) 5.454 5.580 ( 0.000 -0.271 -6.021) 6.027 5.584 ( 0.000 1.107 -2.398) 2.641 8.518 ( 0.000 -0.723 0.335) 0.797 8.558 ( 0.000 -0.695 -0.114) 0.704 8.655 ( 0.000 -6.649 -1.238) 6.763 8.697 ( 0.000 -6.567 -1.730) 6.791 9.946 ( 0.000 8.167 1.078) 8.238 10.068 ( 0.000 1.661 -2.515) 3.014 10.279 ( 0.000 -8.667 1.849) 8.863 10.433 ( 0.000 -15.644 -2.409) 15.829 11.971 ( 0.000 6.109 0.020) 6.109 11.996 ( 0.000 4.938 3.687) 6.163 12.207 ( 0.000 -0.068 0.006) 0.068 12.219 ( 0.000 -0.569 -4.278) 4.316 ======================= Grid point 94 (40/56) ======================= q-point: ( 0.33 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 2.733 4.301 1.643) 5.354 1.706 ( -1.994 3.023 0.984) 3.753 1.749 ( 1.740 1.059 0.564) 2.114 1.801 ( -2.570 -1.254 -0.309) 2.876 2.095 ( 2.123 11.638 4.817) 12.773 2.158 ( -2.663 11.604 3.949) 12.543 2.337 ( 3.798 3.260 -1.483) 5.220 2.440 ( -3.283 -0.473 0.248) 3.326 2.612 ( 0.877 4.866 1.213) 5.091 2.640 ( -0.248 -0.694 -0.289) 0.792 2.684 ( 2.033 1.586 -1.260) 2.870 2.777 ( -4.583 2.277 -2.323) 5.620 2.916 ( 2.960 0.534 -2.792) 4.104 2.955 ( -0.116 0.273 0.384) 0.486 2.968 ( -0.310 2.426 -5.564) 6.078 2.976 ( 0.153 -0.034 -3.145) 3.149 3.044 ( 0.579 0.675 -6.908) 6.965 3.067 ( -1.102 1.252 -5.240) 5.499 3.136 ( 1.955 -3.529 3.841) 5.570 3.171 ( -1.112 -4.849 1.079) 5.090 3.537 ( 1.921 0.254 -1.834) 2.668 3.566 ( -0.589 1.254 -1.725) 2.213 3.628 ( 1.116 -3.339 -0.845) 3.620 3.666 ( -1.997 -3.387 -1.962) 4.394 3.999 ( 1.321 3.479 1.487) 4.007 4.010 ( 0.582 3.055 3.071) 4.370 4.027 ( -0.090 3.231 1.943) 3.771 4.059 ( -2.098 0.966 1.623) 2.823 4.293 ( 0.594 3.371 3.522) 4.911 4.312 ( -0.707 3.406 3.922) 5.243 4.338 ( 1.213 1.716 3.904) 4.434 4.359 ( -0.462 1.543 4.206) 4.504 4.416 ( -0.248 -1.081 3.817) 3.974 4.435 ( -1.905 -0.963 5.156) 5.580 4.471 ( 1.308 -2.644 2.348) 3.770 4.497 ( -0.836 -3.161 2.517) 4.126 4.679 ( 0.961 1.474 0.199) 1.771 4.701 ( -0.128 2.039 1.648) 2.625 4.720 ( 0.050 1.311 1.580) 2.054 4.753 ( -1.961 0.700 0.080) 2.084 5.159 ( 1.546 3.146 -4.679) 5.847 5.191 ( -0.721 2.691 -4.972) 5.699 5.223 ( 1.252 1.120 -8.093) 8.266 5.263 ( -1.756 -0.118 -6.769) 6.994 5.434 ( 1.726 5.925 -1.111) 6.271 5.466 ( -0.927 5.881 -0.833) 6.012 5.582 ( 0.258 -0.377 -5.005) 5.026 5.586 ( 0.005 0.398 -3.229) 3.253 8.527 ( 0.854 -0.684 0.289) 1.132 8.548 ( -0.933 -0.655 0.082) 1.143 8.665 ( 0.880 -6.688 -1.424) 6.894 8.686 ( -0.957 -6.633 -1.654) 6.902 9.968 ( 2.116 7.062 0.514) 7.390 10.025 ( -3.115 4.039 -0.997) 5.197 10.333 ( 3.990 -11.234 0.207) 11.923 10.406 ( -2.629 -14.499 -1.632) 14.826 11.996 ( 1.908 6.619 0.967) 6.956 12.011 ( 0.780 6.092 3.025) 6.847 12.187 ( -1.144 -0.986 -1.396) 2.057 12.195 ( -1.682 -1.167 -3.270) 3.858 ======================= Grid point 96 (41/56) ======================= q-point: ( 0.00 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( 0.000 -3.491 0.901) 3.605 1.705 ( 0.000 3.491 0.901) 3.605 1.773 ( 0.000 -1.219 -0.144) 1.228 1.773 ( 0.000 1.219 -0.144) 1.228 2.252 ( 0.000 -3.923 -0.542) 3.960 2.252 ( 0.000 3.923 -0.542) 3.960 2.418 ( 0.000 -2.312 3.091) 3.859 2.418 ( 0.000 2.312 3.091) 3.859 2.621 ( 0.000 -3.086 -1.616) 3.484 2.621 ( 0.000 3.087 -1.616) 3.484 2.777 ( 0.000 -8.381 1.205) 8.467 2.777 ( 0.000 8.381 1.205) 8.467 2.896 ( 0.000 -1.023 -2.989) 3.159 2.896 ( 0.000 1.023 -2.989) 3.159 3.012 ( 0.000 -3.333 1.375) 3.606 3.012 ( 0.000 3.333 1.375) 3.606 3.067 ( 0.000 -0.008 -5.105) 5.105 3.067 ( 0.000 0.008 -5.105) 5.105 3.088 ( 0.000 -2.942 -3.078) 4.257 3.088 ( 0.000 2.942 -3.078) 4.257 3.546 ( 0.000 -2.575 -1.170) 2.829 3.546 ( 0.000 2.575 -1.170) 2.829 3.626 ( 0.000 -2.696 -2.586) 3.736 3.626 ( 0.000 2.696 -2.586) 3.736 4.023 ( 0.000 -1.065 2.800) 2.996 4.023 ( 0.000 1.065 2.800) 2.996 4.079 ( 0.000 -1.122 1.223) 1.659 4.079 ( 0.000 1.122 1.223) 1.659 4.357 ( 0.000 -0.309 8.224) 8.230 4.357 ( 0.000 0.309 8.224) 8.230 4.374 ( 0.000 -2.269 5.283) 5.749 4.374 ( 0.000 2.269 5.283) 5.749 4.390 ( 0.000 -0.165 -0.602) 0.624 4.390 ( 0.000 0.165 -0.602) 0.624 4.459 ( 0.000 -0.475 3.335) 3.368 4.459 ( 0.000 0.475 3.335) 3.368 4.699 ( 0.000 -0.829 1.063) 1.348 4.699 ( 0.000 0.829 1.063) 1.348 4.777 ( 0.000 -1.077 0.815) 1.351 4.777 ( 0.000 1.077 0.815) 1.351 5.185 ( 0.000 -1.198 -6.673) 6.780 5.185 ( 0.000 1.198 -6.673) 6.780 5.259 ( 0.000 -1.441 -6.475) 6.634 5.259 ( 0.000 1.441 -6.475) 6.634 5.509 ( 0.000 -2.767 -2.431) 3.683 5.509 ( 0.000 2.767 -2.431) 3.683 5.580 ( 0.000 -1.155 -2.545) 2.795 5.580 ( 0.000 1.155 -2.545) 2.795 8.547 ( 0.000 -3.311 -0.665) 3.377 8.547 ( 0.000 3.311 -0.665) 3.377 8.593 ( 0.000 -3.367 -0.751) 3.450 8.593 ( 0.000 3.367 -0.751) 3.450 10.122 ( 0.000 -0.801 -0.258) 0.841 10.122 ( 0.000 0.801 -0.258) 0.841 10.167 ( 0.000 -6.136 0.354) 6.147 10.167 ( 0.000 6.136 0.354) 6.147 12.045 ( 0.000 -0.653 -0.072) 0.657 12.045 ( 0.000 0.653 -0.072) 0.657 12.203 ( 0.000 -0.310 -0.950) 0.999 12.203 ( 0.000 0.310 -0.950) 0.999 ======================= Grid point 98 (42/56) ======================= q-point: ( 0.33 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 1.535 -2.861 0.345) 3.265 1.723 ( 1.535 2.861 0.345) 3.265 1.757 ( -1.434 -2.031 -0.172) 2.493 1.757 ( -1.434 2.031 -0.172) 2.493 2.287 ( 3.295 -5.394 0.664) 6.356 2.287 ( 3.295 5.394 0.664) 6.356 2.371 ( -4.066 -5.713 2.478) 7.437 2.371 ( -4.066 5.713 2.478) 7.437 2.653 ( 3.201 -2.647 -1.722) 4.497 2.653 ( 3.201 2.647 -1.722) 4.497 2.732 ( -3.744 -5.717 -0.960) 6.901 2.732 ( -3.744 5.717 -0.960) 6.901 2.942 ( 3.324 -1.483 -0.944) 3.760 2.942 ( 3.324 1.483 -0.944) 3.760 2.996 ( -1.673 -1.916 0.277) 2.559 2.996 ( -1.673 1.916 0.277) 2.559 3.075 ( 0.634 -1.795 -4.072) 4.495 3.075 ( 0.634 1.795 -4.072) 4.495 3.086 ( -0.320 -2.849 -3.076) 4.204 3.086 ( -0.320 2.849 -3.076) 4.204 3.565 ( 1.707 -2.367 -1.387) 3.232 3.565 ( 1.707 2.367 -1.387) 3.232 3.605 ( -1.830 -2.445 -2.098) 3.705 3.605 ( -1.830 2.445 -2.098) 3.705 4.037 ( 1.243 -0.506 2.628) 2.951 4.037 ( 1.243 0.506 2.628) 2.951 4.065 ( -1.261 -0.565 1.891) 2.342 4.065 ( -1.261 0.565 1.891) 2.342 4.361 ( 0.414 -0.810 7.778) 7.831 4.361 ( 0.414 0.810 7.778) 7.831 4.370 ( -0.360 -1.484 6.238) 6.422 4.370 ( -0.360 1.484 6.238) 6.422 4.402 ( 1.215 -0.806 -0.353) 1.500 4.402 ( 1.215 0.806 -0.353) 1.500 4.436 ( -1.868 -1.460 1.709) 2.923 4.436 ( -1.868 1.461 1.709) 2.923 4.714 ( 1.404 -0.952 0.991) 1.965 4.714 ( 1.404 0.952 0.991) 1.965 4.752 ( -2.011 -1.101 0.816) 2.434 4.752 ( -2.011 1.101 0.816) 2.434 5.207 ( 1.761 -1.444 -6.443) 6.833 5.207 ( 1.761 1.444 -6.443) 6.833 5.243 ( -1.450 -1.544 -6.362) 6.705 5.243 ( -1.450 1.544 -6.362) 6.705 5.531 ( 1.809 -2.539 -2.480) 3.984 5.531 ( 1.809 2.539 -2.480) 3.984 5.566 ( -1.319 -1.752 -2.521) 3.341 5.566 ( -1.319 1.752 -2.521) 3.341 8.558 ( 0.967 -3.344 -0.674) 3.546 8.558 ( 0.967 3.344 -0.674) 3.546 8.581 ( -1.053 -3.374 -0.717) 3.606 8.581 ( -1.053 3.374 -0.717) 3.606 10.134 ( 1.067 -2.924 -0.099) 3.114 10.134 ( 1.067 2.924 -0.099) 3.114 10.157 ( -0.927 -5.198 0.207) 5.284 10.157 ( -0.927 5.198 0.207) 5.284 12.084 ( 3.462 -0.556 -0.304) 3.520 12.084 ( 3.462 0.556 -0.304) 3.520 12.163 ( -3.490 -0.384 -0.743) 3.589 12.163 ( -3.490 0.384 -0.743) 3.589 ======================= Grid point 117 (43/56) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 0.000 0.000 9.082) 9.082 0.952 ( 0.000 0.000 6.589) 6.589 1.076 ( 0.000 0.000 11.416) 11.416 1.133 ( 0.000 0.000 5.985) 5.985 1.512 ( 0.000 0.000 -1.343) 1.343 1.544 ( 0.000 0.000 -4.414) 4.414 1.576 ( 0.000 0.000 -4.490) 4.490 1.581 ( 0.000 0.000 -5.436) 5.436 2.006 ( 0.000 0.000 -0.545) 0.545 2.138 ( 0.000 0.000 -4.880) 4.880 2.273 ( 0.000 0.000 9.978) 9.978 2.394 ( 0.000 0.000 16.956) 16.956 2.473 ( 0.000 0.000 -2.304) 2.304 2.476 ( 0.000 0.000 -2.644) 2.644 2.702 ( 0.000 0.000 3.015) 3.015 2.712 ( 0.000 0.000 1.466) 1.466 2.951 ( 0.000 0.000 -7.665) 7.665 3.011 ( 0.000 0.000 -0.177) 0.177 3.017 ( 0.000 0.000 -0.770) 0.770 3.064 ( 0.000 0.000 -8.714) 8.714 3.150 ( 0.000 0.000 2.273) 2.273 3.182 ( 0.000 0.000 0.194) 0.194 3.497 ( 0.000 0.000 0.455) 0.455 3.592 ( 0.000 0.000 -7.829) 7.829 3.878 ( 0.000 0.000 1.978) 1.978 3.909 ( 0.000 0.000 3.091) 3.091 3.924 ( 0.000 0.000 -2.292) 2.292 3.954 ( 0.000 0.000 -1.158) 1.158 3.971 ( 0.000 0.000 2.715) 2.715 4.000 ( 0.000 0.000 -0.110) 0.110 4.013 ( 0.000 0.000 4.104) 4.104 4.142 ( 0.000 0.000 -8.673) 8.673 4.268 ( 0.000 0.000 0.715) 0.715 4.276 ( 0.000 0.000 0.246) 0.246 4.289 ( 0.000 0.000 -1.758) 1.758 4.308 ( 0.000 0.000 -2.383) 2.383 4.341 ( 0.000 0.000 0.364) 0.364 4.404 ( 0.000 0.000 -3.836) 3.836 4.585 ( 0.000 0.000 4.818) 4.818 4.717 ( 0.000 0.000 -7.649) 7.649 4.956 ( 0.000 0.000 2.490) 2.490 5.030 ( 0.000 0.000 -4.383) 4.383 5.260 ( 0.000 0.000 0.898) 0.898 5.273 ( 0.000 0.000 0.557) 0.557 5.421 ( 0.000 0.000 3.398) 3.398 5.434 ( 0.000 0.000 1.818) 1.818 6.117 ( 0.000 0.000 3.368) 3.368 6.155 ( 0.000 0.000 -0.627) 0.627 8.546 ( 0.000 0.000 0.318) 0.318 8.549 ( 0.000 0.000 0.053) 0.053 9.411 ( 0.000 0.000 1.171) 1.171 9.432 ( 0.000 0.000 -0.899) 0.899 9.900 ( 0.000 0.000 0.057) 0.057 9.902 ( 0.000 0.000 -0.181) 0.181 10.516 ( 0.000 0.000 10.957) 10.957 10.734 ( 0.000 0.000 -11.851) 11.851 11.812 ( 0.000 0.000 1.914) 1.914 11.833 ( 0.000 0.000 -0.017) 0.017 12.122 ( 0.000 0.000 8.238) 8.238 12.321 ( 0.000 0.000 -12.916) 12.916 ======================= Grid point 118 (44/56) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.005 0.000 8.188) 8.188 0.941 ( -1.023 0.000 6.937) 7.012 1.091 ( 1.274 0.000 10.107) 10.187 1.119 ( -1.221 0.000 7.397) 7.497 1.541 ( 2.177 0.000 0.038) 2.177 1.562 ( 0.610 0.000 -1.721) 1.826 1.577 ( 0.096 0.000 -4.810) 4.811 1.579 ( -0.123 0.000 -5.268) 5.269 2.054 ( 3.968 0.000 -4.716) 6.164 2.131 ( -2.329 0.000 -11.207) 11.447 2.323 ( 6.208 0.000 17.071) 18.165 2.424 ( 0.913 0.000 18.201) 18.224 2.474 ( 0.075 0.000 -2.390) 2.391 2.475 ( -0.067 0.000 -2.560) 2.561 2.600 ( -5.345 0.000 -0.011) 5.345 2.648 ( -6.254 0.000 2.565) 6.760 2.984 ( 3.582 0.000 -3.984) 5.357 3.013 ( 0.136 0.000 -0.324) 0.352 3.016 ( -0.143 0.000 -0.620) 0.637 3.066 ( -2.894 0.000 -4.812) 5.615 3.131 ( 1.788 0.000 -2.175) 2.816 3.181 ( -1.519 0.000 -2.381) 2.825 3.512 ( 1.822 0.000 -1.603) 2.427 3.564 ( -2.567 0.000 -5.440) 6.015 3.881 ( 1.416 0.000 0.986) 1.726 3.918 ( -1.349 0.000 -2.355) 2.714 3.918 ( 0.815 0.000 2.698) 2.818 3.939 ( -1.060 0.000 1.347) 1.714 3.982 ( 0.702 0.000 0.543) 0.888 3.995 ( -0.479 0.000 -0.099) 0.489 4.045 ( 2.601 0.000 1.715) 3.116 4.105 ( -2.970 0.000 -4.302) 5.227 4.269 ( 0.113 0.000 0.665) 0.675 4.272 ( -0.218 0.000 0.470) 0.519 4.296 ( 0.469 0.000 -1.986) 2.041 4.304 ( -0.336 0.000 -2.283) 2.307 4.385 ( 4.017 0.000 0.842) 4.105 4.440 ( 0.557 0.000 -1.922) 2.002 4.600 ( 2.224 0.000 -1.782) 2.850 4.676 ( -3.730 0.000 -7.468) 8.347 4.944 ( -0.004 0.000 1.834) 1.834 4.980 ( -3.238 0.000 -1.596) 3.611 5.291 ( 1.621 0.000 2.367) 2.869 5.296 ( 1.105 0.000 2.366) 2.612 5.434 ( 1.134 0.000 1.714) 2.055 5.445 ( 0.471 0.000 0.254) 0.535 6.112 ( -0.125 0.000 2.770) 2.773 6.130 ( -1.754 0.000 0.889) 1.967 8.547 ( 0.058 0.000 0.252) 0.258 8.548 ( -0.059 0.000 0.120) 0.133 9.420 ( 0.682 0.000 0.757) 1.019 9.430 ( -0.247 0.000 -0.306) 0.393 9.900 ( 0.052 0.000 -0.003) 0.052 9.901 ( -0.052 0.000 -0.122) 0.132 10.529 ( 2.196 0.000 6.011) 6.400 10.631 ( -7.195 0.000 -4.457) 8.463 11.883 ( 5.721 0.000 3.574) 6.745 11.939 ( 4.431 0.000 -1.336) 4.628 12.109 ( 1.729 0.000 2.453) 3.001 12.245 ( -7.062 0.000 -10.788) 12.894 ======================= Grid point 120 (45/56) ======================= q-point: ( 0.00 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.000 4.563 7.531) 8.805 0.975 ( 0.000 6.281 6.664) 9.158 1.279 ( 0.000 13.133 13.362) 18.735 1.350 ( 0.000 17.461 7.640) 19.059 1.501 ( 0.000 2.231 -5.474) 5.911 1.516 ( 0.000 4.296 -5.685) 7.125 1.730 ( 0.000 9.541 -4.317) 10.473 1.743 ( 0.000 9.212 -4.776) 10.377 2.033 ( 0.000 3.070 -0.283) 3.083 2.126 ( 0.000 0.035 0.427) 0.429 2.276 ( 0.000 1.587 4.479) 4.752 2.377 ( 0.000 0.230 11.551) 11.553 2.489 ( 0.000 0.576 0.432) 0.720 2.509 ( 0.000 2.407 -2.123) 3.209 2.750 ( 0.000 4.575 2.810) 5.369 2.764 ( 0.000 5.452 0.602) 5.485 2.916 ( 0.000 -0.710 -7.155) 7.191 2.925 ( 0.000 -1.569 -4.829) 5.078 3.079 ( 0.000 1.345 1.882) 2.313 3.169 ( 0.000 -0.578 -1.179) 1.313 3.256 ( 0.000 11.087 1.787) 11.231 3.289 ( 0.000 14.293 -2.621) 14.532 3.494 ( 0.000 0.268 1.105) 1.137 3.587 ( 0.000 -0.137 -6.913) 6.915 3.829 ( 0.000 -3.289 0.846) 3.396 3.856 ( 0.000 -3.697 -1.881) 4.148 3.968 ( 0.000 4.501 3.289) 5.575 3.996 ( 0.000 -0.972 3.147) 3.294 4.020 ( 0.000 3.802 -0.064) 3.803 4.023 ( 0.000 3.613 2.865) 4.611 4.064 ( 0.000 5.043 0.447) 5.063 4.124 ( 0.000 -0.756 -7.126) 7.166 4.301 ( 0.000 0.554 1.251) 1.368 4.346 ( 0.000 4.357 -2.526) 5.036 4.378 ( 0.000 9.535 -0.468) 9.546 4.390 ( 0.000 7.884 -0.548) 7.903 4.419 ( 0.000 7.084 -2.226) 7.425 4.451 ( 0.000 6.541 -3.976) 7.655 4.580 ( 0.000 -0.158 3.966) 3.969 4.704 ( 0.000 -1.244 -7.578) 7.679 4.955 ( 0.000 -0.016 2.964) 2.964 5.032 ( 0.000 0.261 -4.307) 4.315 5.212 ( 0.000 -4.456 1.031) 4.574 5.228 ( 0.000 -4.187 0.265) 4.196 5.366 ( 0.000 -5.224 3.242) 6.148 5.384 ( 0.000 -4.658 1.102) 4.786 5.981 ( 0.000 -11.706 2.242) 11.919 5.993 ( 0.000 -13.677 1.007) 13.714 8.708 ( 0.000 12.392 -0.194) 12.394 8.719 ( 0.000 12.847 -1.450) 12.928 9.425 ( 0.000 1.428 1.734) 2.246 9.454 ( 0.000 1.299 -1.218) 1.781 9.666 ( 0.000 -17.771 1.429) 17.828 9.693 ( 0.000 -15.106 -1.583) 15.188 10.672 ( 0.000 10.436 8.071) 13.192 10.845 ( 0.000 7.773 -9.686) 12.420 11.803 ( 0.000 -0.669 3.484) 3.548 11.855 ( 0.000 2.209 -1.581) 2.716 12.084 ( 0.000 -3.168 5.452) 6.306 12.219 ( 0.000 -9.307 -9.042) 12.977 ======================= Grid point 121 (46/56) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -0.288 4.735 7.201) 8.623 0.958 ( -1.082 5.371 6.805) 8.736 1.297 ( 1.543 14.409 12.011) 18.822 1.332 ( -1.574 16.408 9.169) 18.862 1.511 ( 0.990 2.198 -4.492) 5.098 1.524 ( 0.068 3.305 -4.832) 5.854 1.742 ( 1.014 9.699 -3.799) 10.465 1.753 ( 0.286 9.608 -4.257) 10.513 2.082 ( 3.989 3.099 -3.735) 6.282 2.146 ( -0.655 1.896 -8.105) 8.349 2.298 ( 4.341 -0.322 13.518) 14.201 2.391 ( -0.250 -0.702 13.626) 13.647 2.476 ( -2.045 0.084 -1.325) 2.438 2.482 ( -1.681 0.435 0.205) 1.748 2.676 ( -2.639 6.261 -1.706) 7.005 2.706 ( -4.369 6.056 -1.169) 7.559 2.966 ( 4.559 -0.444 -2.738) 5.337 2.995 ( 3.700 0.210 -1.859) 4.146 3.062 ( -1.555 0.569 -1.019) 1.944 3.107 ( -4.635 1.690 -1.558) 5.174 3.267 ( 0.393 10.217 0.981) 10.272 3.278 ( -0.872 13.120 -0.082) 13.150 3.509 ( 1.904 0.052 -2.011) 2.770 3.562 ( -2.513 0.197 -5.586) 6.128 3.840 ( 1.390 -2.859 0.569) 3.230 3.861 ( -0.193 -3.437 -1.380) 3.709 3.969 ( 0.359 3.677 2.534) 4.480 3.984 ( -0.850 2.228 1.647) 2.898 4.032 ( 0.685 3.310 0.177) 3.385 4.044 ( 0.485 2.053 0.160) 2.116 4.054 ( 0.507 3.412 1.162) 3.640 4.095 ( -2.258 0.127 -2.844) 3.633 4.315 ( 1.197 1.823 0.962) 2.383 4.337 ( -0.833 3.927 -0.929) 4.120 4.384 ( 0.446 9.411 -0.804) 9.456 4.391 ( -0.135 8.923 -1.211) 9.006 4.449 ( 2.603 6.538 -1.364) 7.169 4.484 ( 0.921 5.108 -2.388) 5.713 4.588 ( 1.841 -0.919 -1.971) 2.849 4.662 ( -3.749 -1.299 -7.212) 8.231 4.948 ( 0.320 0.547 2.071) 2.165 4.985 ( -3.042 0.723 -1.604) 3.514 5.237 ( 1.350 -5.064 2.147) 5.664 5.244 ( 0.668 -4.901 1.976) 5.327 5.383 ( 1.346 -4.908 1.546) 5.318 5.396 ( 0.444 -4.688 -0.029) 4.709 5.971 ( -0.510 -12.073 2.202) 12.282 5.978 ( -1.020 -12.739 1.556) 12.875 8.711 ( 0.234 12.527 -0.467) 12.538 8.716 ( -0.243 12.757 -1.093) 12.806 9.444 ( 1.432 2.861 1.114) 3.388 9.460 ( 0.114 3.010 -0.531) 3.058 9.651 ( -0.751 -19.247 0.891) 19.282 9.664 ( -1.925 -18.068 -0.518) 18.178 10.704 ( 3.017 11.913 3.941) 12.906 10.786 ( -4.487 10.837 -4.365) 12.516 11.879 ( 5.757 -0.619 3.066) 6.552 11.933 ( 4.668 -0.197 -1.996) 5.080 12.048 ( -1.275 -4.940 2.612) 5.732 12.149 ( -6.333 -8.512 -7.610) 13.057 ======================= Grid point 123 (47/56) ======================= q-point: ( 0.00 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.000 12.318 8.295) 14.850 1.186 ( 0.000 13.735 4.175) 14.355 1.479 ( 0.000 8.049 6.419) 10.295 1.562 ( 0.000 4.172 -5.170) 6.644 1.691 ( 0.000 7.018 6.563) 9.608 1.742 ( 0.000 16.210 10.666) 19.404 1.873 ( 0.000 7.233 -6.858) 9.967 1.928 ( 0.000 12.708 -6.902) 14.461 2.154 ( 0.000 8.428 -0.924) 8.478 2.218 ( 0.000 8.809 -4.378) 9.837 2.362 ( 0.000 6.751 3.142) 7.446 2.415 ( 0.000 1.681 2.290) 2.841 2.551 ( 0.000 7.497 5.168) 9.105 2.554 ( 0.000 2.516 -0.351) 2.541 2.797 ( 0.000 0.092 -0.245) 0.262 2.809 ( 0.000 -0.839 -6.345) 6.401 3.013 ( 0.000 7.694 -3.737) 8.554 3.027 ( 0.000 9.164 -2.257) 9.438 3.091 ( 0.000 1.296 5.030) 5.194 3.171 ( 0.000 1.980 0.514) 2.045 3.424 ( 0.000 2.430 0.624) 2.509 3.512 ( 0.000 2.902 -7.249) 7.808 3.587 ( 0.000 10.216 3.685) 10.860 3.647 ( 0.000 9.163 -1.076) 9.226 3.767 ( 0.000 -2.282 0.198) 2.291 3.795 ( 0.000 -2.317 -2.143) 3.156 3.975 ( 0.000 -0.770 3.442) 3.527 4.035 ( 0.000 0.446 -1.036) 1.128 4.064 ( 0.000 2.060 1.524) 2.563 4.095 ( 0.000 3.591 -0.483) 3.623 4.176 ( 0.000 5.752 0.263) 5.758 4.182 ( 0.000 6.349 0.930) 6.417 4.324 ( 0.000 1.721 2.726) 3.224 4.400 ( 0.000 1.882 -3.731) 4.179 4.508 ( 0.000 0.515 6.072) 6.093 4.589 ( 0.000 8.363 -2.318) 8.678 4.595 ( 0.000 10.683 -1.216) 10.752 4.648 ( 0.000 10.284 -2.049) 10.487 4.654 ( 0.000 8.962 -1.063) 9.025 4.682 ( 0.000 0.939 -7.767) 7.823 4.962 ( 0.000 0.608 3.844) 3.892 5.041 ( 0.000 -0.248 -3.875) 3.883 5.108 ( 0.000 -4.518 0.455) 4.541 5.129 ( 0.000 -4.465 -1.150) 4.611 5.230 ( 0.000 -7.462 2.780) 7.963 5.265 ( 0.000 -6.392 -1.003) 6.470 5.705 ( 0.000 -13.208 1.915) 13.347 5.726 ( 0.000 -12.208 -0.016) 12.208 8.886 ( 0.000 2.139 0.076) 2.140 8.886 ( 0.000 3.272 0.101) 3.273 9.233 ( 0.000 -18.731 -0.486) 18.737 9.235 ( 0.000 -18.230 -0.704) 18.243 9.573 ( 0.000 7.819 4.087) 8.823 9.678 ( 0.000 9.368 -6.939) 11.658 10.811 ( 0.000 1.983 5.704) 6.039 10.952 ( 0.000 1.540 -8.469) 8.608 11.805 ( 0.000 1.557 6.632) 6.812 11.914 ( 0.000 2.095 -4.213) 4.705 12.021 ( 0.000 -6.904 -0.114) 6.905 12.033 ( 0.000 -1.021 -0.839) 1.322 ======================= Grid point 124 (48/56) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( -0.039 12.422 7.272) 14.394 1.154 ( -2.067 12.994 5.408) 14.225 1.518 ( 2.940 8.046 4.230) 9.554 1.563 ( -0.739 5.931 -2.399) 6.440 1.686 ( 0.282 9.453 8.562) 12.757 1.718 ( -2.059 13.317 9.475) 16.473 1.897 ( 2.207 7.171 -7.757) 10.792 1.932 ( -0.558 10.694 -8.283) 13.538 2.201 ( 3.567 8.379 -2.687) 9.495 2.248 ( 0.713 8.227 -6.686) 10.625 2.358 ( 2.400 5.393 8.392) 10.260 2.454 ( 0.087 6.431 7.145) 9.614 2.494 ( -2.764 1.975 -1.918) 3.901 2.535 ( -2.074 6.276 2.047) 6.920 2.762 ( -0.178 1.554 -2.620) 3.051 2.799 ( -2.541 1.327 -5.051) 5.808 3.010 ( 1.833 4.048 0.227) 4.449 3.060 ( -1.701 -0.218 -0.810) 1.896 3.086 ( 2.458 8.443 -0.048) 8.793 3.144 ( -2.394 3.882 -1.386) 4.767 3.444 ( 2.284 3.727 3.059) 5.335 3.510 ( -2.926 2.482 1.685) 4.191 3.574 ( 2.185 11.425 -2.855) 11.977 3.634 ( -2.238 8.967 -4.004) 10.072 3.788 ( 1.659 -2.258 0.286) 2.816 3.802 ( 0.296 -2.180 -1.142) 2.478 3.976 ( 0.693 -1.095 1.110) 1.706 4.012 ( -2.121 -0.789 -1.911) 2.962 4.078 ( 1.124 2.854 2.336) 3.856 4.096 ( -0.298 3.200 0.899) 3.338 4.161 ( -0.283 6.353 1.064) 6.448 4.173 ( -0.971 5.980 0.478) 6.077 4.351 ( 2.308 1.827 2.848) 4.096 4.394 ( -1.239 1.905 0.465) 2.320 4.536 ( 2.478 0.009 -0.699) 2.575 4.578 ( -1.132 4.425 -2.745) 5.329 4.610 ( 1.300 10.192 -1.095) 10.332 4.644 ( -0.890 8.966 -3.474) 9.656 4.648 ( -0.272 9.856 -1.658) 9.998 4.655 ( -1.654 4.940 -3.830) 6.466 4.975 ( 1.529 2.107 2.535) 3.634 5.019 ( -2.161 2.691 -1.812) 3.898 5.109 ( 0.384 -7.014 1.102) 7.110 5.120 ( -0.572 -6.614 0.498) 6.657 5.253 ( 1.566 -7.220 0.648) 7.416 5.272 ( -0.005 -7.014 -1.098) 7.099 5.706 ( 0.296 -12.266 1.518) 12.363 5.718 ( -0.692 -11.870 0.350) 11.895 8.887 ( 0.039 2.622 0.098) 2.624 8.887 ( 0.030 2.834 0.087) 2.836 9.238 ( 0.271 -19.429 -0.588) 19.440 9.238 ( 0.205 -19.059 -0.653) 19.071 9.580 ( 1.131 8.972 1.825) 9.225 9.631 ( -3.466 9.612 -3.492) 10.798 10.873 ( 4.596 3.107 1.652) 5.788 10.942 ( -1.580 2.914 -5.242) 6.202 11.847 ( 3.951 -1.536 5.461) 6.913 11.932 ( -0.600 -4.860 -1.041) 5.007 11.966 ( -1.789 1.150 -0.473) 2.179 12.010 ( -2.600 -1.449 -2.890) 4.149 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 0.000 12.663 8.475) 15.238 1.486 ( 0.000 15.144 1.464) 15.215 1.618 ( 0.000 5.041 -1.533) 5.269 1.619 ( 0.000 1.803 -2.887) 3.404 1.795 ( 0.000 6.774 11.294) 13.170 1.904 ( 0.000 5.453 2.975) 6.212 2.165 ( 0.000 15.772 0.864) 15.795 2.236 ( 0.000 14.054 -2.349) 14.248 2.329 ( 0.000 8.479 -0.087) 8.479 2.400 ( 0.000 8.093 -6.822) 10.585 2.442 ( 0.000 2.413 1.374) 2.777 2.500 ( 0.000 5.618 -2.978) 6.358 2.636 ( 0.000 6.016 3.146) 6.789 2.738 ( 0.000 8.418 -3.567) 9.143 2.800 ( 0.000 0.592 -3.143) 3.198 2.807 ( 0.000 1.170 -1.722) 2.081 3.081 ( 0.000 0.633 -0.777) 1.002 3.082 ( 0.000 0.144 -0.062) 0.157 3.218 ( 0.000 5.471 5.700) 7.901 3.279 ( 0.000 5.494 -1.473) 5.688 3.450 ( 0.000 1.458 -0.239) 1.478 3.501 ( 0.000 -1.561 -3.941) 4.239 3.715 ( 0.000 -0.861 2.029) 2.204 3.749 ( 0.000 -0.337 -0.644) 0.727 3.790 ( 0.000 6.796 1.086) 6.882 3.837 ( 0.000 5.161 -2.891) 5.915 3.968 ( 0.000 0.286 3.136) 3.149 4.029 ( 0.000 0.257 -3.048) 3.058 4.146 ( 0.000 5.790 3.164) 6.598 4.179 ( 0.000 4.743 -0.386) 4.759 4.297 ( 0.000 5.411 1.548) 5.628 4.300 ( 0.000 4.857 1.225) 5.009 4.366 ( 0.000 2.704 2.319) 3.562 4.427 ( 0.000 1.169 -3.163) 3.372 4.503 ( 0.000 0.295 5.305) 5.313 4.612 ( 0.000 -0.973 -4.957) 5.052 4.789 ( 0.000 3.866 0.947) 3.980 4.796 ( 0.000 7.791 0.953) 7.849 4.796 ( 0.000 2.027 5.113) 5.500 4.833 ( 0.000 6.292 2.914) 6.934 4.953 ( 0.000 0.319 -1.488) 1.522 4.956 ( 0.000 -4.966 -2.366) 5.501 5.034 ( 0.000 -5.293 -1.990) 5.655 5.094 ( 0.000 -0.821 -6.403) 6.455 5.184 ( 0.000 4.532 -0.032) 4.533 5.202 ( 0.000 3.308 -1.684) 3.712 5.508 ( 0.000 -5.810 0.163) 5.813 5.535 ( 0.000 -5.987 -1.931) 6.291 8.811 ( 0.000 -9.264 4.545) 10.318 8.845 ( 0.000 -8.135 4.368) 9.234 8.908 ( 0.000 -10.687 -4.924) 11.767 8.937 ( 0.000 -9.542 -4.695) 10.635 9.737 ( 0.000 7.129 4.161) 8.254 9.850 ( 0.000 6.414 -7.341) 9.749 10.742 ( 0.000 -7.913 4.926) 9.321 10.877 ( 0.000 -8.774 -8.849) 12.461 11.876 ( 0.000 5.070 6.353) 8.128 11.880 ( 0.000 -0.384 5.563) 5.576 12.050 ( 0.000 2.301 -4.303) 4.880 12.051 ( 0.000 4.809 -3.986) 6.247 ======================= Grid point 127 (50/56) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 0.523 13.311 6.730) 14.924 1.437 ( -2.845 14.153 3.639) 14.888 1.636 ( 1.951 3.117 -1.218) 3.874 1.659 ( 0.594 3.746 -3.387) 5.085 1.828 ( 3.429 7.894 11.503) 14.366 1.903 ( -1.757 7.502 7.563) 10.796 2.102 ( -0.251 9.912 -2.606) 10.252 2.184 ( -5.490 11.318 -7.660) 14.728 2.382 ( 3.141 9.132 -0.162) 9.658 2.430 ( -0.695 9.002 -3.269) 9.603 2.465 ( 5.139 5.685 1.586) 7.826 2.555 ( -0.286 3.969 -5.144) 6.504 2.618 ( 2.169 8.516 4.821) 10.023 2.708 ( -3.250 8.279 -1.921) 9.099 2.792 ( -0.194 2.631 -2.228) 3.453 2.801 ( -0.811 0.586 -2.721) 2.899 3.046 ( -1.405 -0.021 0.297) 1.437 3.056 ( -1.795 -0.282 -0.558) 1.900 3.236 ( 1.270 4.811 2.304) 5.483 3.264 ( -1.320 4.870 -0.887) 5.123 3.491 ( 3.123 2.297 0.615) 3.925 3.525 ( 0.666 0.444 -2.066) 2.215 3.738 ( 1.598 -1.307 0.695) 2.179 3.754 ( 0.174 -0.276 -0.480) 0.580 3.790 ( 0.450 6.289 0.903) 6.370 3.817 ( -1.675 5.952 -1.142) 6.288 3.959 ( 0.138 -0.178 1.072) 1.095 3.995 ( -2.690 -0.085 -2.300) 3.540 4.164 ( 1.346 5.621 2.416) 6.264 4.182 ( -0.144 5.228 0.577) 5.262 4.278 ( -0.545 4.747 1.035) 4.889 4.289 ( -1.170 5.021 0.264) 5.162 4.388 ( 1.765 2.132 2.617) 3.809 4.421 ( -1.011 1.197 0.548) 1.660 4.519 ( 1.779 -0.274 0.131) 1.805 4.572 ( -2.992 -0.886 -3.868) 4.970 4.790 ( 0.261 4.698 2.908) 5.532 4.793 ( -0.058 4.279 4.365) 6.113 4.818 ( 1.068 6.062 1.392) 6.311 4.832 ( -0.268 6.609 2.065) 6.929 4.961 ( 0.962 -2.593 -0.905) 2.910 4.974 ( 0.594 -4.427 -2.121) 4.945 5.027 ( 0.173 -3.757 -2.812) 4.696 5.063 ( -2.411 -0.954 -5.160) 5.774 5.188 ( 0.239 3.477 -1.157) 3.672 5.195 ( -0.498 3.246 -1.649) 3.675 5.524 ( 1.151 -5.329 -0.380) 5.465 5.538 ( -0.048 -5.478 -1.445) 5.666 8.819 ( 0.724 -9.113 4.529) 10.202 8.836 ( -0.768 -8.595 4.450) 9.709 8.915 ( 0.643 -10.274 -4.908) 11.404 8.930 ( -0.653 -9.748 -4.784) 10.878 9.753 ( 1.681 7.169 1.689) 7.555 9.807 ( -3.210 6.826 -3.810) 8.451 10.807 ( 4.720 -8.672 0.897) 9.914 10.873 ( -1.189 -9.109 -5.831) 10.881 11.873 ( 0.041 3.130 6.512) 7.225 11.879 ( -0.309 2.360 6.081) 6.530 12.036 ( -0.701 3.280 -4.564) 5.664 12.039 ( -0.817 3.738 -4.459) 5.875 ======================= Grid point 129 (51/56) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 0.000 5.253 4.970) 7.232 1.655 ( 0.000 2.111 -1.434) 2.552 1.718 ( 0.000 5.638 1.403) 5.810 1.750 ( 0.000 9.409 -2.117) 9.644 1.970 ( 0.000 9.373 5.990) 11.124 2.013 ( 0.000 5.718 1.857) 6.012 2.358 ( 0.000 1.719 6.582) 6.803 2.419 ( 0.000 8.657 3.729) 9.425 2.502 ( 0.000 3.365 -5.674) 6.597 2.527 ( 0.000 6.526 2.229) 6.896 2.555 ( 0.000 9.141 -6.976) 11.499 2.623 ( 0.000 6.176 -5.075) 7.994 2.759 ( 0.000 5.406 1.527) 5.617 2.818 ( 0.000 2.909 -3.269) 4.376 2.838 ( 0.000 1.870 -3.045) 3.573 2.866 ( 0.000 3.258 -5.485) 6.380 3.065 ( 0.000 -1.710 2.822) 3.300 3.087 ( 0.000 -0.818 0.326) 0.881 3.257 ( 0.000 -0.889 3.838) 3.940 3.290 ( 0.000 -3.668 -0.672) 3.729 3.478 ( 0.000 0.848 -0.150) 0.862 3.499 ( 0.000 1.161 -1.514) 1.908 3.682 ( 0.000 -2.960 0.502) 3.002 3.705 ( 0.000 -3.257 -1.794) 3.718 3.923 ( 0.000 4.624 0.065) 4.624 3.931 ( 0.000 6.292 -0.502) 6.312 3.998 ( 0.000 2.725 3.041) 4.083 4.049 ( 0.000 1.491 -2.253) 2.701 4.254 ( 0.000 4.254 1.183) 4.416 4.261 ( 0.000 3.144 0.374) 3.166 4.366 ( 0.000 2.352 1.898) 3.022 4.373 ( 0.000 2.216 1.562) 2.711 4.449 ( 0.000 5.239 1.774) 5.531 4.471 ( 0.000 3.024 0.144) 3.027 4.552 ( 0.000 4.601 4.078) 6.148 4.611 ( 0.000 0.341 -1.191) 1.239 4.730 ( 0.000 -4.178 1.872) 4.578 4.769 ( 0.000 -6.733 1.240) 6.846 4.795 ( 0.000 -2.142 6.055) 6.423 4.828 ( 0.000 -4.271 4.462) 6.177 4.984 ( 0.000 4.184 -2.055) 4.662 5.011 ( 0.000 3.178 -3.163) 4.484 5.040 ( 0.000 4.213 -5.134) 6.641 5.106 ( 0.000 1.942 -9.093) 9.298 5.308 ( 0.000 6.478 1.174) 6.583 5.339 ( 0.000 7.797 -1.028) 7.864 5.463 ( 0.000 0.481 -1.639) 1.708 5.491 ( 0.000 0.961 -3.013) 3.163 8.623 ( 0.000 -7.410 2.318) 7.764 8.648 ( 0.000 -7.824 0.456) 7.838 8.766 ( 0.000 -6.427 -1.020) 6.508 8.789 ( 0.000 -6.678 -2.720) 7.211 9.857 ( 0.000 5.315 3.399) 6.309 9.942 ( 0.000 3.502 -5.203) 6.272 10.541 ( 0.000 -11.119 4.148) 11.868 10.643 ( 0.000 -13.255 -6.196) 14.632 11.926 ( 0.000 3.775 5.627) 6.776 11.980 ( 0.000 4.613 3.123) 5.570 12.105 ( 0.000 2.815 -3.332) 4.362 12.138 ( 0.000 3.449 -3.656) 5.026 ======================= Grid point 130 (52/56) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 2.334 6.417 4.626) 8.248 1.673 ( -2.587 6.169 3.568) 7.581 1.683 ( 1.879 3.914 -2.057) 4.805 1.735 ( -2.128 4.704 -2.416) 5.701 2.010 ( 3.739 9.197 6.959) 12.124 2.061 ( 1.955 8.247 3.746) 9.266 2.241 ( -2.857 4.932 2.076) 6.067 2.340 ( -8.616 5.100 -5.360) 11.357 2.540 ( 3.959 4.588 -0.742) 6.106 2.571 ( 1.776 6.109 0.645) 6.395 2.598 ( 2.698 4.771 -2.897) 6.199 2.645 ( -0.853 5.442 -3.470) 6.510 2.763 ( 1.244 6.344 1.644) 6.670 2.808 ( -2.039 3.745 0.465) 4.290 2.855 ( 2.425 4.082 -5.322) 7.132 2.875 ( 0.344 3.439 -4.934) 6.025 3.026 ( -1.740 -1.522 2.055) 3.093 3.048 ( -2.953 -0.797 0.063) 3.059 3.270 ( 0.862 -1.159 2.403) 2.803 3.286 ( -0.543 -2.208 0.280) 2.291 3.519 ( 2.532 -0.261 -0.546) 2.603 3.526 ( 1.654 -0.164 -0.981) 1.930 3.688 ( 0.524 -3.447 0.128) 3.489 3.702 ( -0.506 -3.664 -1.292) 3.918 3.923 ( 0.285 5.613 0.761) 5.672 3.934 ( -0.260 6.183 0.065) 6.189 3.989 ( 0.107 3.120 1.649) 3.531 4.022 ( -2.288 2.507 -1.384) 3.665 4.265 ( 1.004 3.809 1.323) 4.156 4.274 ( 0.642 3.555 0.448) 3.641 4.344 ( -0.718 2.188 1.234) 2.613 4.360 ( -1.542 2.220 0.023) 2.703 4.454 ( 0.550 4.223 1.748) 4.603 4.467 ( -0.490 3.256 0.550) 3.338 4.550 ( 0.367 3.299 2.858) 4.380 4.579 ( -2.220 1.498 -0.063) 2.679 4.743 ( 1.349 -5.069 3.623) 6.375 4.768 ( -0.602 -5.114 2.999) 5.959 4.809 ( 0.821 -3.491 5.157) 6.282 4.823 ( -0.561 -4.617 4.479) 6.457 5.000 ( 1.368 4.448 -3.639) 5.908 5.021 ( 0.339 4.177 -4.519) 6.163 5.032 ( 0.249 3.393 -4.807) 5.890 5.076 ( -2.486 2.582 -8.091) 8.850 5.313 ( 0.609 6.977 0.607) 7.029 5.330 ( -0.824 7.580 -0.659) 7.653 5.483 ( 1.337 0.474 -1.895) 2.368 5.497 ( 0.124 0.713 -2.636) 2.733 8.629 ( 0.583 -7.467 2.005) 7.753 8.642 ( -0.519 -7.670 1.090) 7.764 8.770 ( 0.429 -6.549 -1.608) 6.757 8.782 ( -0.594 -6.670 -2.443) 7.128 9.870 ( 1.360 5.092 1.522) 5.486 9.911 ( -2.355 4.220 -2.598) 5.487 10.584 ( 3.243 -12.251 1.197) 12.729 10.634 ( -1.230 -13.308 -3.819) 13.900 11.947 ( 1.884 4.592 5.461) 7.380 11.980 ( -0.591 5.275 4.520) 6.972 12.093 ( -0.292 2.419 -4.279) 4.924 12.115 ( -1.799 3.034 -4.102) 5.410 ======================= Grid point 132 (53/56) ======================= q-point: ( 0.00 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 0.000 3.160 2.322) 3.921 1.701 ( 0.000 2.332 -1.438) 2.740 1.786 ( 0.000 0.385 1.892) 1.931 1.816 ( 0.000 -1.862 -1.132) 2.179 2.142 ( 0.000 7.223 1.477) 7.373 2.153 ( 0.000 7.087 -0.268) 7.092 2.418 ( 0.000 4.320 5.761) 7.201 2.491 ( 0.000 0.438 0.228) 0.494 2.578 ( 0.000 0.216 1.171) 1.191 2.612 ( 0.000 6.042 -0.788) 6.093 2.674 ( 0.000 -1.008 -4.663) 4.771 2.706 ( 0.000 4.459 -6.251) 7.679 2.844 ( 0.000 2.212 1.053) 2.449 2.895 ( 0.000 1.779 -3.646) 4.057 2.916 ( 0.000 6.697 -0.276) 6.702 2.927 ( 0.000 5.303 -0.839) 5.369 3.024 ( 0.000 -1.836 1.313) 2.257 3.037 ( 0.000 -3.239 -0.383) 3.261 3.189 ( 0.000 -5.711 1.274) 5.852 3.195 ( 0.000 -5.085 1.973) 5.454 3.492 ( 0.000 0.999 0.164) 1.012 3.523 ( 0.000 1.222 -2.528) 2.808 3.606 ( 0.000 -4.004 -0.109) 4.005 3.630 ( 0.000 -3.805 -2.542) 4.576 4.012 ( 0.000 3.584 1.273) 3.803 4.033 ( 0.000 3.640 -0.797) 3.726 4.051 ( 0.000 1.847 1.505) 2.383 4.077 ( 0.000 0.968 -1.089) 1.457 4.325 ( 0.000 3.554 0.845) 3.653 4.329 ( 0.000 3.542 0.339) 3.558 4.404 ( 0.000 1.002 0.830) 1.301 4.407 ( 0.000 1.287 0.854) 1.545 4.526 ( 0.000 1.089 3.928) 4.076 4.528 ( 0.000 2.555 4.025) 4.768 4.567 ( 0.000 -3.850 6.203) 7.301 4.635 ( 0.000 -1.446 4.128) 4.374 4.673 ( 0.000 1.905 1.179) 2.241 4.730 ( 0.000 2.474 -2.507) 3.522 4.765 ( 0.000 0.019 3.123) 3.123 4.775 ( 0.000 0.100 1.638) 1.641 5.037 ( 0.000 1.117 -4.322) 4.464 5.050 ( 0.000 0.604 -4.110) 4.154 5.100 ( 0.000 1.508 -4.747) 4.981 5.128 ( 0.000 -0.057 -7.313) 7.313 5.420 ( 0.000 4.473 1.469) 4.708 5.472 ( 0.000 4.189 -3.223) 5.286 5.491 ( 0.000 2.171 0.850) 2.332 5.532 ( 0.000 2.105 -2.581) 3.330 8.531 ( 0.000 -1.774 0.999) 2.036 8.551 ( 0.000 -1.964 -0.773) 2.110 8.643 ( 0.000 -5.447 0.215) 5.451 8.663 ( 0.000 -5.601 -1.594) 5.823 9.975 ( 0.000 6.884 1.890) 7.138 10.018 ( 0.000 4.581 -2.457) 5.198 10.323 ( 0.000 -10.050 2.605) 10.382 10.379 ( 0.000 -12.493 -2.948) 12.836 12.000 ( 0.000 3.173 2.660) 4.141 12.044 ( 0.000 1.558 -0.165) 1.567 12.156 ( 0.000 2.165 -0.690) 2.273 12.184 ( 0.000 1.194 -2.025) 2.351 ======================= Grid point 133 (54/56) ======================= q-point: ( 0.33 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 1.905 2.255 1.692) 3.403 1.710 ( 0.331 1.477 -0.626) 1.638 1.763 ( -1.042 0.673 1.038) 1.617 1.786 ( -2.337 -0.646 -1.102) 2.663 2.184 ( 4.201 7.986 3.934) 9.844 2.227 ( 4.381 7.337 0.744) 8.578 2.344 ( -3.840 5.436 3.510) 7.525 2.424 ( -6.580 2.922 -2.539) 7.634 2.592 ( 0.508 2.116 -2.821) 3.563 2.598 ( 0.196 -0.781 -2.778) 2.892 2.676 ( 2.536 1.071 1.873) 3.330 2.730 ( -1.775 0.446 -2.609) 3.186 2.868 ( 1.894 3.443 0.072) 3.930 2.897 ( -0.687 5.020 -1.621) 5.320 2.923 ( 1.639 3.439 -2.491) 4.552 2.942 ( 0.520 4.137 -3.159) 5.231 3.005 ( -0.573 -0.421 2.304) 2.411 3.023 ( -1.459 -1.026 0.210) 1.796 3.195 ( 0.489 -5.793 1.279) 5.953 3.201 ( 0.158 -5.750 1.276) 5.892 3.512 ( 1.463 0.391 -0.272) 1.538 3.528 ( 0.055 0.605 -1.663) 1.771 3.609 ( 0.377 -3.937 -0.548) 3.992 3.622 ( -0.692 -3.848 -1.870) 4.334 4.022 ( 0.788 3.810 0.886) 3.990 4.033 ( -0.207 3.403 -0.202) 3.415 4.053 ( 0.495 2.454 1.171) 2.764 4.070 ( -0.752 1.644 -0.403) 1.852 4.334 ( 0.889 3.485 0.882) 3.703 4.341 ( 0.829 3.246 0.078) 3.352 4.383 ( -1.128 1.710 0.941) 2.255 4.395 ( -1.410 1.275 -0.113) 1.905 4.510 ( -0.370 1.126 4.325) 4.485 4.520 ( -1.026 1.030 3.256) 3.566 4.575 ( 0.878 -2.257 5.202) 5.738 4.606 ( -2.042 -1.732 3.448) 4.365 4.688 ( 1.415 1.992 2.263) 3.330 4.719 ( -1.232 1.901 0.901) 2.438 4.760 ( 0.399 -0.769 2.108) 2.279 4.775 ( -0.613 -0.080 0.893) 1.086 5.059 ( 1.567 1.342 -4.454) 4.908 5.069 ( 1.775 0.831 -5.225) 5.580 5.088 ( -1.120 1.509 -4.438) 4.819 5.109 ( -1.677 0.356 -6.794) 7.007 5.436 ( 1.300 4.895 1.063) 5.175 5.462 ( -1.043 5.194 -0.668) 5.340 5.507 ( 1.376 1.132 -1.351) 2.236 5.529 ( -0.527 1.567 -2.420) 2.931 8.538 ( 0.556 -1.714 0.716) 1.939 8.548 ( -0.325 -1.771 -0.183) 1.810 8.645 ( 0.273 -5.637 -0.375) 5.656 8.655 ( -0.623 -5.677 -1.292) 5.856 9.983 ( 0.769 6.625 0.955) 6.738 10.004 ( -1.121 5.518 -1.135) 5.745 10.345 ( 1.622 -11.158 1.011) 11.320 10.372 ( -0.810 -12.340 -1.683) 12.481 12.032 ( 2.764 3.490 2.567) 5.139 12.065 ( 1.130 2.800 1.236) 3.263 12.128 ( -1.601 1.216 -1.752) 2.667 12.154 ( -2.551 0.852 -2.340) 3.565 ======================= Grid point 135 (55/56) ======================= q-point: ( 0.00 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 0.000 -2.067 0.901) 2.255 1.726 ( 0.000 2.067 0.901) 2.255 1.766 ( 0.000 -0.277 -0.348) 0.445 1.766 ( 0.000 0.277 -0.348) 0.445 2.231 ( 0.000 -0.536 -0.944) 1.086 2.231 ( 0.000 0.536 -0.944) 1.086 2.478 ( 0.000 -1.184 1.715) 2.084 2.478 ( 0.000 1.184 1.715) 2.084 2.612 ( 0.000 -3.810 1.901) 4.258 2.612 ( 0.000 3.810 1.901) 4.258 2.718 ( 0.000 -3.243 -5.615) 6.484 2.718 ( 0.000 3.243 -5.615) 6.484 2.877 ( 0.000 -1.947 0.871) 2.133 2.877 ( 0.000 1.947 0.871) 2.133 2.997 ( 0.000 -0.602 -1.547) 1.660 2.997 ( 0.000 0.602 -1.547) 1.660 3.061 ( 0.000 -0.400 -0.215) 0.454 3.061 ( 0.000 0.400 -0.215) 0.454 3.073 ( 0.000 -0.561 2.259) 2.328 3.073 ( 0.000 0.561 2.259) 2.328 3.527 ( 0.000 -2.205 -0.493) 2.259 3.527 ( 0.000 2.205 -0.493) 2.259 3.568 ( 0.000 -1.901 -2.464) 3.112 3.568 ( 0.000 1.901 -2.464) 3.112 4.057 ( 0.000 -0.847 0.853) 1.202 4.057 ( 0.000 0.847 0.853) 1.202 4.081 ( 0.000 -0.745 -0.412) 0.851 4.081 ( 0.000 0.745 -0.412) 0.851 4.382 ( 0.000 -0.088 -0.171) 0.192 4.382 ( 0.000 0.088 -0.171) 0.192 4.409 ( 0.000 -0.134 0.146) 0.199 4.409 ( 0.000 0.134 0.146) 0.199 4.516 ( 0.000 -0.246 6.071) 6.076 4.516 ( 0.000 0.246 6.071) 6.076 4.579 ( 0.000 -2.545 4.786) 5.421 4.579 ( 0.000 2.545 4.786) 5.421 4.734 ( 0.000 -1.762 2.497) 3.056 4.734 ( 0.000 1.762 2.497) 3.056 4.791 ( 0.000 -0.360 0.522) 0.634 4.791 ( 0.000 0.360 0.522) 0.634 5.047 ( 0.000 -0.384 -5.606) 5.619 5.047 ( 0.000 0.384 -5.606) 5.619 5.116 ( 0.000 -0.635 -6.223) 6.255 5.116 ( 0.000 0.635 -6.223) 6.255 5.481 ( 0.000 -1.513 -0.582) 1.621 5.481 ( 0.000 1.513 -0.582) 1.621 5.545 ( 0.000 -1.209 -0.895) 1.504 5.545 ( 0.000 1.209 -0.895) 1.504 8.537 ( 0.000 -1.326 -0.283) 1.356 8.537 ( 0.000 1.326 -0.283) 1.356 8.582 ( 0.000 -1.349 -0.314) 1.385 8.582 ( 0.000 1.349 -0.314) 1.385 10.118 ( 0.000 -0.317 -0.074) 0.326 10.118 ( 0.000 0.317 -0.074) 0.326 10.171 ( 0.000 -2.183 0.121) 2.186 10.171 ( 0.000 2.183 0.121) 2.186 12.045 ( 0.000 -1.229 0.030) 1.229 12.045 ( 0.000 1.229 0.030) 1.229 12.187 ( 0.000 -0.814 -0.485) 0.947 12.187 ( 0.000 0.814 -0.485) 0.947 ======================= Grid point 137 (56/56) ======================= q-point: ( 0.33 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.65e-08 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 0.523 -1.668 0.345) 1.782 1.731 ( 0.523 1.668 0.345) 1.782 1.750 ( -1.217 -1.188 -0.367) 1.740 1.750 ( -1.217 1.188 -0.367) 1.740 2.297 ( 5.796 -1.777 0.406) 6.075 2.297 ( 5.796 1.777 0.406) 6.075 2.426 ( -5.371 -2.411 2.186) 6.280 2.426 ( -5.371 2.411 2.186) 6.280 2.619 ( 1.760 -3.110 -0.845) 3.672 2.619 ( 1.760 3.110 -0.845) 3.672 2.676 ( -3.094 -3.930 -3.496) 6.102 2.676 ( -3.094 3.930 -3.496) 6.102 2.927 ( 3.240 -2.241 -0.087) 3.940 2.927 ( 3.240 2.241 -0.087) 3.940 2.979 ( -1.695 -1.412 -1.153) 2.489 2.979 ( -1.695 1.412 -1.153) 2.489 3.067 ( 0.443 -2.830 0.407) 2.893 3.067 ( 0.443 2.830 0.407) 2.893 3.073 ( -0.113 -3.573 1.188) 3.767 3.073 ( -0.113 3.573 1.188) 3.767 3.540 ( 1.073 -2.042 -0.764) 2.430 3.540 ( 1.073 2.042 -0.764) 2.430 3.560 ( -0.728 -1.882 -1.796) 2.701 3.560 ( -0.728 1.882 -1.796) 2.701 4.067 ( 0.799 -0.451 0.696) 1.152 4.067 ( 0.799 0.451 0.696) 1.152 4.079 ( -0.282 -0.536 0.008) 0.606 4.079 ( -0.282 0.536 0.008) 0.606 4.386 ( 0.524 -0.196 -0.310) 0.640 4.386 ( 0.524 0.196 -0.310) 0.640 4.401 ( -0.709 -0.461 -0.180) 0.865 4.401 ( -0.709 0.461 -0.180) 0.865 4.520 ( 0.629 -1.209 5.677) 5.838 4.520 ( 0.629 1.209 5.677) 5.838 4.550 ( -2.102 -2.122 4.985) 5.811 4.550 ( -2.102 2.122 4.985) 5.811 4.745 ( 1.008 -1.706 2.089) 2.879 4.745 ( 1.008 1.706 2.089) 2.879 4.772 ( -1.453 -1.423 1.182) 2.352 4.772 ( -1.453 1.423 1.182) 2.353 5.070 ( 1.770 -0.263 -5.752) 6.024 5.070 ( 1.770 0.263 -5.752) 6.024 5.103 ( -1.229 -0.516 -6.036) 6.181 5.103 ( -1.229 0.516 -6.036) 6.181 5.502 ( 1.656 -1.575 -0.633) 2.372 5.502 ( 1.656 1.575 -0.633) 2.372 5.534 ( -1.146 -1.413 -0.802) 1.988 5.534 ( -1.146 1.413 -0.802) 1.988 8.548 ( 0.952 -1.338 -0.285) 1.666 8.548 ( 0.952 1.338 -0.285) 1.666 8.570 ( -1.016 -1.349 -0.300) 1.715 8.570 ( -1.016 1.349 -0.300) 1.715 10.133 ( 1.246 -1.039 -0.022) 1.623 10.133 ( 1.246 1.039 -0.022) 1.623 10.159 ( -1.095 -1.846 0.076) 2.148 10.159 ( -1.095 1.846 0.076) 2.148 12.080 ( 3.110 -1.130 -0.105) 3.311 12.080 ( 3.110 1.130 -0.105) 3.311 12.151 ( -3.163 -0.923 -0.363) 3.315 12.151 ( -3.163 0.923 -0.363) 3.315 =================== 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 3/15120 10.0 140.326 281.723 256.222 0.000 0.000 -0.000 3/15120 20.0 28.310 115.569 74.892 0.000 0.000 -0.000 3/15120 30.0 11.906 55.927 32.586 0.000 0.000 -0.000 3/15120 40.0 6.914 33.689 18.694 0.000 0.000 -0.000 3/15120 50.0 4.780 23.463 12.716 0.000 0.000 -0.000 3/15120 60.0 3.650 17.892 9.585 0.000 0.000 -0.000 3/15120 70.0 2.961 14.462 7.702 0.000 0.000 -0.000 3/15120 80.0 2.499 12.154 6.453 0.000 0.000 -0.000 3/15120 90.0 2.168 10.500 5.565 0.000 0.000 -0.000 3/15120 100.0 1.919 9.256 4.901 0.000 0.000 -0.000 3/15120 110.0 1.723 8.287 4.383 0.000 0.000 -0.000 3/15120 120.0 1.566 7.508 3.969 0.000 0.000 -0.000 3/15120 130.0 1.437 6.870 3.629 0.000 0.000 -0.000 3/15120 140.0 1.328 6.335 3.344 0.000 0.000 -0.000 3/15120 150.0 1.236 5.881 3.103 0.000 0.000 -0.000 3/15120 160.0 1.156 5.490 2.895 0.000 0.000 -0.000 3/15120 170.0 1.086 5.149 2.714 0.000 0.000 -0.000 3/15120 180.0 1.025 4.850 2.555 0.000 0.000 -0.000 3/15120 190.0 0.970 4.584 2.414 0.000 0.000 -0.000 3/15120 200.0 0.921 4.347 2.288 0.000 0.000 -0.000 3/15120 210.0 0.877 4.134 2.175 0.000 0.000 -0.000 3/15120 220.0 0.837 3.941 2.073 0.000 0.000 -0.000 3/15120 230.0 0.801 3.766 1.980 0.000 0.000 -0.000 3/15120 240.0 0.767 3.606 1.896 0.000 0.000 -0.000 3/15120 250.0 0.737 3.459 1.818 0.000 0.000 -0.000 3/15120 260.0 0.709 3.324 1.747 0.000 0.000 -0.000 3/15120 270.0 0.682 3.199 1.681 0.000 0.000 -0.000 3/15120 280.0 0.658 3.084 1.620 0.000 0.000 -0.000 3/15120 290.0 0.636 2.976 1.563 0.000 0.000 -0.000 3/15120 300.0 0.615 2.876 1.510 0.000 0.000 -0.000 3/15120 310.0 0.595 2.783 1.461 0.000 0.000 -0.000 3/15120 320.0 0.576 2.695 1.415 0.000 0.000 -0.000 3/15120 330.0 0.559 2.613 1.372 0.000 0.000 -0.000 3/15120 340.0 0.543 2.536 1.331 0.000 0.000 -0.000 3/15120 350.0 0.527 2.463 1.293 0.000 0.000 -0.000 3/15120 360.0 0.513 2.394 1.256 0.000 0.000 -0.000 3/15120 370.0 0.499 2.329 1.222 0.000 0.000 -0.000 3/15120 380.0 0.486 2.268 1.190 0.000 0.000 -0.000 3/15120 390.0 0.474 2.210 1.159 0.000 0.000 -0.000 3/15120 400.0 0.462 2.154 1.130 0.000 0.000 -0.000 3/15120 410.0 0.451 2.102 1.102 0.000 0.000 -0.000 3/15120 420.0 0.440 2.051 1.076 0.000 0.000 -0.000 3/15120 430.0 0.430 2.004 1.051 0.000 0.000 -0.000 3/15120 440.0 0.420 1.958 1.027 0.000 0.000 -0.000 3/15120 450.0 0.411 1.915 1.004 0.000 0.000 -0.000 3/15120 460.0 0.402 1.873 0.982 0.000 0.000 -0.000 3/15120 470.0 0.394 1.833 0.961 0.000 0.000 -0.000 3/15120 480.0 0.386 1.795 0.941 0.000 0.000 -0.000 3/15120 490.0 0.378 1.758 0.922 0.000 0.000 -0.000 3/15120 500.0 0.370 1.723 0.903 0.000 0.000 -0.000 3/15120 510.0 0.363 1.689 0.886 0.000 0.000 -0.000 3/15120 520.0 0.356 1.657 0.869 0.000 0.000 -0.000 3/15120 530.0 0.349 1.626 0.852 0.000 0.000 -0.000 3/15120 540.0 0.343 1.596 0.837 0.000 0.000 -0.000 3/15120 550.0 0.337 1.567 0.821 0.000 0.000 -0.000 3/15120 560.0 0.331 1.539 0.807 0.000 0.000 -0.000 3/15120 570.0 0.325 1.512 0.792 0.000 0.000 -0.000 3/15120 580.0 0.320 1.486 0.779 0.000 0.000 -0.000 3/15120 590.0 0.314 1.460 0.766 0.000 0.000 -0.000 3/15120 600.0 0.309 1.436 0.753 0.000 0.000 -0.000 3/15120 610.0 0.304 1.413 0.741 0.000 0.000 -0.000 3/15120 620.0 0.299 1.390 0.729 0.000 0.000 -0.000 3/15120 630.0 0.294 1.368 0.717 0.000 0.000 -0.000 3/15120 640.0 0.290 1.346 0.706 0.000 0.000 -0.000 3/15120 650.0 0.285 1.326 0.695 0.000 0.000 -0.000 3/15120 660.0 0.281 1.306 0.684 0.000 0.000 -0.000 3/15120 670.0 0.277 1.286 0.674 0.000 0.000 -0.000 3/15120 680.0 0.273 1.267 0.664 0.000 0.000 -0.000 3/15120 690.0 0.269 1.249 0.655 0.000 0.000 -0.000 3/15120 700.0 0.265 1.231 0.645 0.000 0.000 -0.000 3/15120 710.0 0.261 1.214 0.636 0.000 0.000 -0.000 3/15120 720.0 0.258 1.197 0.627 0.000 0.000 -0.000 3/15120 730.0 0.254 1.181 0.619 0.000 0.000 -0.000 3/15120 740.0 0.251 1.165 0.611 0.000 0.000 -0.000 3/15120 750.0 0.248 1.149 0.602 0.000 0.000 -0.000 3/15120 760.0 0.244 1.134 0.595 0.000 0.000 -0.000 3/15120 770.0 0.241 1.119 0.587 0.000 0.000 -0.000 3/15120 780.0 0.238 1.105 0.579 0.000 0.000 -0.000 3/15120 790.0 0.235 1.091 0.572 0.000 0.000 -0.000 3/15120 800.0 0.232 1.078 0.565 0.000 0.000 -0.000 3/15120 810.0 0.229 1.064 0.558 0.000 0.000 -0.000 3/15120 820.0 0.226 1.051 0.551 0.000 0.000 -0.000 3/15120 830.0 0.224 1.039 0.544 0.000 0.000 -0.000 3/15120 840.0 0.221 1.026 0.538 0.000 0.000 -0.000 3/15120 850.0 0.219 1.014 0.532 0.000 0.000 -0.000 3/15120 860.0 0.216 1.003 0.525 0.000 0.000 -0.000 3/15120 870.0 0.214 0.991 0.519 0.000 0.000 -0.000 3/15120 880.0 0.211 0.980 0.514 0.000 0.000 -0.000 3/15120 890.0 0.209 0.969 0.508 0.000 0.000 -0.000 3/15120 900.0 0.206 0.958 0.502 0.000 0.000 -0.000 3/15120 910.0 0.204 0.948 0.497 0.000 0.000 -0.000 3/15120 920.0 0.202 0.937 0.491 0.000 0.000 -0.000 3/15120 930.0 0.200 0.927 0.486 0.000 0.000 -0.000 3/15120 940.0 0.198 0.917 0.481 0.000 0.000 -0.000 3/15120 950.0 0.196 0.908 0.476 0.000 0.000 -0.000 3/15120 960.0 0.194 0.898 0.471 0.000 0.000 -0.000 3/15120 970.0 0.192 0.889 0.466 0.000 0.000 -0.000 3/15120 980.0 0.190 0.880 0.461 0.000 0.000 -0.000 3/15120 990.0 0.188 0.871 0.457 0.000 0.000 -0.000 3/15120 1000.0 0.186 0.862 0.452 0.000 0.000 -0.000 3/15120 Thermal conductivity related properties were written into "kappa-m3127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 22:37:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|