----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:19:19]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.848171839847434 2.799093316813474 3.953388616666663 b -4.848171839847424 2.799093316813474 3.953388616666663 c 0.000000000000005 -5.598186633626955 3.953388616666663 Atomic positions (fractional): *1 O 0.57314329214431 0.44132034956613 0.78562609126343 15.999 2 O 0.44132034956613 0.78562609126343 0.57314329214431 15.999 3 O 0.78562609126343 0.57314329214431 0.44132034956613 15.999 4 O 0.92685670785569 0.71437390873657 0.05867965043387 15.999 5 O 0.71437390873657 0.05867965043387 0.92685670785569 15.999 6 O 0.05867965043387 0.92685670785569 0.71437390873657 15.999 7 O 0.42685670785569 0.55867965043387 0.21437390873657 15.999 8 O 0.55867965043387 0.21437390873658 0.42685670785569 15.999 9 O 0.21437390873657 0.42685670785570 0.55867965043387 15.999 10 O 0.07314329214431 0.28562609126343 0.94132034956613 15.999 11 O 0.94132034956613 0.07314329214431 0.28562609126343 15.999 12 O 0.28562609126343 0.94132034956613 0.07314329214431 15.999 *13 Sr 0.75000000000000 0.38241983825602 0.11758016174399 87.620 14 Sr 0.38241983825602 0.11758016174399 0.75000000000000 87.620 15 Sr 0.11758016174399 0.75000000000000 0.38241983825601 87.620 16 Sr 0.25000000000000 0.61758016174399 0.88241983825601 87.620 17 Sr 0.61758016174399 0.88241983825602 0.25000000000000 87.620 18 Sr 0.88241983825601 0.25000000000000 0.61758016174399 87.620 *19 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 20 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 *21 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 22 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.696343679694859 0.000000000000000 0.000000000000000 b -4.848171839847430 8.397279950440430 0.000000000000000 c 0.000000000000000 0.000000000000000 11.860165850000000 Atomic positions (fractional): *1 O 0.97311338115302 0.81440381972786 0.60002991099129 15.999 > 1 2 O 0.84129043857484 0.02688661884698 0.60002991099129 15.999 > 2 3 O 0.18559618027214 0.15870956142516 0.60002991099129 15.999 > 3 4 O 0.36021995218031 0.50795710524151 0.56663675567538 15.999 > 4 5 O 0.14773715306120 0.63978004781969 0.56663675567538 15.999 > 5 6 O 0.49204289475849 0.85226284693881 0.56663675567538 15.999 > 6 7 O 0.02688661884698 0.18559618027214 0.39997008900871 15.999 > 7 8 O 0.15870956142516 0.97311338115302 0.39997008900871 15.999 > 8 9 O 0.81440381972786 0.84129043857484 0.39997008900871 15.999 > 9 10 O 0.63978004781969 0.49204289475849 0.43336324432462 15.999 > 10 11 O 0.50795710524151 0.14773715306120 0.43336324432462 15.999 > 11 12 O 0.85226284693881 0.36021995218031 0.43336324432462 15.999 > 12 13 O 0.63978004781969 0.14773715306120 0.93336324432462 15.999 > 1 14 O 0.50795710524151 0.36021995218031 0.93336324432462 15.999 > 2 15 O 0.85226284693881 0.49204289475849 0.93336324432462 15.999 > 3 16 O 0.02688661884698 0.84129043857484 0.89997008900871 15.999 > 4 17 O 0.81440381972786 0.97311338115302 0.89997008900871 15.999 > 5 18 O 0.15870956142516 0.18559618027214 0.89997008900871 15.999 > 6 19 O 0.69355328551365 0.51892951360547 0.73330342234205 15.999 > 7 20 O 0.82537622809182 0.30644671448635 0.73330342234205 15.999 > 8 21 O 0.48107048639453 0.17462377190818 0.73330342234205 15.999 > 9 22 O 0.30644671448635 0.82537622809182 0.76669657765795 15.999 > 10 23 O 0.17462377190818 0.48107048639453 0.76669657765795 15.999 > 11 24 O 0.51892951360547 0.69355328551365 0.76669657765795 15.999 > 12 25 O 0.30644671448635 0.48107048639453 0.26669657765796 15.999 > 1 26 O 0.17462377190818 0.69355328551365 0.26669657765796 15.999 > 2 27 O 0.51892951360547 0.82537622809182 0.26669657765796 15.999 > 3 28 O 0.69355328551365 0.17462377190818 0.23330342234205 15.999 > 4 29 O 0.48107048639453 0.30644671448635 0.23330342234205 15.999 > 5 30 O 0.82537622809182 0.51892951360547 0.23330342234205 15.999 > 6 31 O 0.36021995218031 0.85226284693881 0.06663675567538 15.999 > 7 32 O 0.49204289475849 0.63978004781969 0.06663675567538 15.999 > 8 33 O 0.14773715306120 0.50795710524151 0.06663675567538 15.999 > 9 34 O 0.97311338115302 0.15870956142516 0.10002991099129 15.999 > 10 35 O 0.84129043857484 0.81440381972786 0.10002991099129 15.999 > 11 36 O 0.18559618027214 0.02688661884698 0.10002991099129 15.999 > 12 *37 Sr 0.33333333333333 0.29908650492268 0.41666666666667 87.620 > 13 38 Sr 0.96575317158935 0.66666666666667 0.41666666666667 87.620 > 14 39 Sr 0.70091349507732 0.03424682841065 0.41666666666667 87.620 > 15 40 Sr 0.66666666666667 0.70091349507732 0.58333333333333 87.620 > 16 41 Sr 0.03424682841065 0.33333333333333 0.58333333333333 87.620 > 17 42 Sr 0.29908650492268 0.96575317158935 0.58333333333333 87.620 > 18 *43 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 19 44 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 20 45 Sr 0.00000000000000 0.63241983825601 0.75000000000000 87.620 > 13 46 Sr 0.63241983825601 0.00000000000000 0.75000000000000 87.620 > 14 47 Sr 0.36758016174399 0.36758016174399 0.75000000000000 87.620 > 15 48 Sr 0.33333333333333 0.03424682841065 0.91666666666667 87.620 > 16 49 Sr 0.70091349507732 0.66666666666667 0.91666666666667 87.620 > 17 50 Sr 0.96575317158935 0.29908650492268 0.91666666666667 87.620 > 18 51 Sr 0.66666666666667 0.33333333333333 0.08333333333333 87.620 > 19 52 Sr 0.66666666666667 0.33333333333333 0.58333333333333 87.620 > 20 53 Sr 0.66666666666667 0.96575317158935 0.08333333333333 87.620 > 13 54 Sr 0.29908650492268 0.33333333333333 0.08333333333333 87.620 > 14 55 Sr 0.03424682841065 0.70091349507732 0.08333333333333 87.620 > 15 56 Sr 0.00000000000000 0.36758016174399 0.25000000000000 87.620 > 16 57 Sr 0.36758016174399 0.00000000000000 0.25000000000000 87.620 > 17 58 Sr 0.63241983825601 0.63241983825601 0.25000000000000 87.620 > 18 59 Sr 0.33333333333333 0.66666666666667 0.41666666666667 87.620 > 19 60 Sr 0.33333333333333 0.66666666666667 0.91666666666667 87.620 > 20 *61 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 21 62 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 22 63 Pt 0.66666666666667 0.33333333333333 0.83333333333333 195.084 > 21 64 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 22 65 Pt 0.33333333333333 0.66666666666667 0.16666666666667 195.084 > 21 66 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.696343679694859 0.000000000000000 0.000000000000000 b -4.848171839847430 8.397279950440430 0.000000000000000 c 0.000000000000000 0.000000000000000 11.860165850000000 Atomic positions (fractional): *1 O 0.97311338115302 0.81440381972786 0.60002991099129 15.999 > 1 2 O 0.84129043857484 0.02688661884698 0.60002991099129 15.999 > 2 3 O 0.18559618027214 0.15870956142516 0.60002991099129 15.999 > 3 4 O 0.36021995218031 0.50795710524151 0.56663675567538 15.999 > 4 5 O 0.14773715306120 0.63978004781969 0.56663675567538 15.999 > 5 6 O 0.49204289475849 0.85226284693881 0.56663675567538 15.999 > 6 7 O 0.02688661884698 0.18559618027214 0.39997008900871 15.999 > 7 8 O 0.15870956142516 0.97311338115302 0.39997008900871 15.999 > 8 9 O 0.81440381972786 0.84129043857484 0.39997008900871 15.999 > 9 10 O 0.63978004781969 0.49204289475849 0.43336324432462 15.999 > 10 11 O 0.50795710524151 0.14773715306120 0.43336324432462 15.999 > 11 12 O 0.85226284693881 0.36021995218031 0.43336324432462 15.999 > 12 13 O 0.63978004781969 0.14773715306120 0.93336324432462 15.999 > 1 14 O 0.50795710524151 0.36021995218031 0.93336324432462 15.999 > 2 15 O 0.85226284693881 0.49204289475849 0.93336324432462 15.999 > 3 16 O 0.02688661884698 0.84129043857484 0.89997008900871 15.999 > 4 17 O 0.81440381972786 0.97311338115302 0.89997008900871 15.999 > 5 18 O 0.15870956142516 0.18559618027214 0.89997008900871 15.999 > 6 19 O 0.69355328551365 0.51892951360547 0.73330342234205 15.999 > 7 20 O 0.82537622809182 0.30644671448635 0.73330342234205 15.999 > 8 21 O 0.48107048639453 0.17462377190818 0.73330342234205 15.999 > 9 22 O 0.30644671448635 0.82537622809182 0.76669657765795 15.999 > 10 23 O 0.17462377190818 0.48107048639453 0.76669657765795 15.999 > 11 24 O 0.51892951360547 0.69355328551365 0.76669657765795 15.999 > 12 25 O 0.30644671448635 0.48107048639453 0.26669657765796 15.999 > 1 26 O 0.17462377190818 0.69355328551365 0.26669657765796 15.999 > 2 27 O 0.51892951360547 0.82537622809182 0.26669657765796 15.999 > 3 28 O 0.69355328551365 0.17462377190818 0.23330342234205 15.999 > 4 29 O 0.48107048639453 0.30644671448635 0.23330342234205 15.999 > 5 30 O 0.82537622809182 0.51892951360547 0.23330342234205 15.999 > 6 31 O 0.36021995218031 0.85226284693881 0.06663675567538 15.999 > 7 32 O 0.49204289475849 0.63978004781969 0.06663675567538 15.999 > 8 33 O 0.14773715306120 0.50795710524151 0.06663675567538 15.999 > 9 34 O 0.97311338115302 0.15870956142516 0.10002991099129 15.999 > 10 35 O 0.84129043857484 0.81440381972786 0.10002991099129 15.999 > 11 36 O 0.18559618027214 0.02688661884698 0.10002991099129 15.999 > 12 *37 Sr 0.33333333333333 0.29908650492268 0.41666666666667 87.620 > 13 38 Sr 0.96575317158935 0.66666666666667 0.41666666666667 87.620 > 14 39 Sr 0.70091349507732 0.03424682841065 0.41666666666667 87.620 > 15 40 Sr 0.66666666666667 0.70091349507732 0.58333333333333 87.620 > 16 41 Sr 0.03424682841065 0.33333333333333 0.58333333333333 87.620 > 17 42 Sr 0.29908650492268 0.96575317158935 0.58333333333333 87.620 > 18 *43 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 19 44 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 20 45 Sr 0.00000000000000 0.63241983825601 0.75000000000000 87.620 > 13 46 Sr 0.63241983825601 0.00000000000000 0.75000000000000 87.620 > 14 47 Sr 0.36758016174399 0.36758016174399 0.75000000000000 87.620 > 15 48 Sr 0.33333333333333 0.03424682841065 0.91666666666667 87.620 > 16 49 Sr 0.70091349507732 0.66666666666667 0.91666666666667 87.620 > 17 50 Sr 0.96575317158935 0.29908650492268 0.91666666666667 87.620 > 18 51 Sr 0.66666666666667 0.33333333333333 0.08333333333333 87.620 > 19 52 Sr 0.66666666666667 0.33333333333333 0.58333333333333 87.620 > 20 53 Sr 0.66666666666667 0.96575317158935 0.08333333333333 87.620 > 13 54 Sr 0.29908650492268 0.33333333333333 0.08333333333333 87.620 > 14 55 Sr 0.03424682841065 0.70091349507732 0.08333333333333 87.620 > 15 56 Sr 0.00000000000000 0.36758016174399 0.25000000000000 87.620 > 16 57 Sr 0.36758016174399 0.00000000000000 0.25000000000000 87.620 > 17 58 Sr 0.63241983825601 0.63241983825601 0.25000000000000 87.620 > 18 59 Sr 0.33333333333333 0.66666666666667 0.41666666666667 87.620 > 19 60 Sr 0.33333333333333 0.66666666666667 0.91666666666667 87.620 > 20 *61 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 21 62 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 22 63 Pt 0.66666666666667 0.33333333333333 0.83333333333333 195.084 > 21 64 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 22 65 Pt 0.33333333333333 0.66666666666667 0.16666666666667 195.084 > 21 66 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5854655 -0.0000000 0.0000000 0.0000000 4.5854655 0.0000000 0.0000000 0.0000000 4.8667479 -------------------------- Born effective charges -------------------------- 1 O -1.6400664 0.3728726 -0.2933479 0.3131224 -2.2476352 0.6241576 -0.2719589 0.5687074 -2.1755080 2 O -2.3927875 0.1214614 0.6872103 0.0617112 -1.4949141 -0.0580320 0.6284945 -0.0488304 -2.1755080 3 O -1.7986985 -0.4047086 -0.3938624 -0.4644588 -2.0890031 -0.5661256 -0.3565356 -0.5198770 -2.1755080 4 O -1.7986985 0.4047086 0.3938624 0.4644588 -2.0890031 -0.5661256 0.3565356 -0.5198770 -2.1755080 5 O -2.3927875 -0.1214614 -0.6872103 -0.0617112 -1.4949141 -0.0580320 -0.6284945 -0.0488304 -2.1755080 6 O -1.6400664 -0.3728726 0.2933479 -0.3131224 -2.2476352 0.6241576 0.2719589 0.5687074 -2.1755080 7 O -1.6400664 0.3728726 -0.2933479 0.3131224 -2.2476352 0.6241576 -0.2719589 0.5687074 -2.1755080 8 O -2.3927875 0.1214614 0.6872103 0.0617112 -1.4949141 -0.0580320 0.6284945 -0.0488304 -2.1755080 9 O -1.7986985 -0.4047086 -0.3938624 -0.4644588 -2.0890031 -0.5661256 -0.3565356 -0.5198770 -2.1755080 10 O -1.7986985 0.4047086 0.3938624 0.4644588 -2.0890031 -0.5661256 0.3565356 -0.5198770 -2.1755080 11 O -1.6400664 -0.3728726 0.2933479 -0.3131224 -2.2476352 0.6241576 0.2719589 0.5687074 -2.1755080 12 O -2.3927875 -0.1214614 -0.6872103 -0.0617112 -1.4949141 -0.0580320 -0.6284945 -0.0488304 -2.1755080 13 Sr 2.8708851 0.1997958 -0.4671442 0.1997958 2.6401809 -0.2697058 -0.3624459 -0.2092583 2.4022144 14 Sr 2.5248287 0.0000000 0.0000000 -0.0000000 2.9862373 0.5394117 0.0000000 0.4185165 2.4022144 15 Sr 2.8708851 -0.1997958 0.4671442 -0.1997958 2.6401809 -0.2697058 0.3624459 -0.2092583 2.4022144 16 Sr 2.8708851 0.1997958 -0.4671442 0.1997958 2.6401809 -0.2697058 -0.3624459 -0.2092583 2.4022144 17 Sr 2.5248287 0.0000000 0.0000000 -0.0000000 2.9862373 0.5394117 0.0000000 0.4185165 2.4022144 18 Sr 2.8708851 -0.1997958 0.4671442 -0.1997958 2.6401809 -0.2697058 0.3624459 -0.2092583 2.4022144 19 Sr 1.6918275 -0.0000000 0.0000000 -0.0000000 1.6918275 0.0000000 0.0000000 -0.0000000 4.0297266 20 Sr 1.6918275 -0.0000000 0.0000000 -0.0000000 1.6918275 0.0000000 0.0000000 -0.0000000 4.0297266 21 Pt 1.7046783 0.0889555 0.0000000 -0.0889555 1.7046783 0.0000000 0.0000000 -0.0000000 1.8166780 22 Pt 1.7046783 -0.0889555 0.0000000 0.0889555 1.7046783 0.0000000 0.0000000 -0.0000000 1.8166780 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 293 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.211 Solver_block: 200 / 240 - Time: 0.227 Solver_block: 240 / 240 - Time: 0.103 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.551 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 198/198 Permutation basis: 8409/8409 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 293 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), 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 2026-01-07 20:19:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:19:25]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.848171839847434 2.799093316813474 3.953388616666663 b -4.848171839847424 2.799093316813474 3.953388616666663 c 0.000000000000005 -5.598186633626955 3.953388616666663 Atomic positions (fractional): 1 O 0.57314329214431 0.44132034956613 0.78562609126343 15.999 2 O 0.44132034956613 0.78562609126343 0.57314329214431 15.999 3 O 0.78562609126343 0.57314329214431 0.44132034956613 15.999 4 O 0.92685670785569 0.71437390873657 0.05867965043387 15.999 5 O 0.71437390873657 0.05867965043387 0.92685670785569 15.999 6 O 0.05867965043387 0.92685670785569 0.71437390873657 15.999 7 O 0.42685670785569 0.55867965043387 0.21437390873657 15.999 8 O 0.55867965043387 0.21437390873658 0.42685670785569 15.999 9 O 0.21437390873657 0.42685670785570 0.55867965043387 15.999 10 O 0.07314329214431 0.28562609126343 0.94132034956613 15.999 11 O 0.94132034956613 0.07314329214431 0.28562609126343 15.999 12 O 0.28562609126343 0.94132034956613 0.07314329214431 15.999 13 Sr 0.75000000000000 0.38241983825602 0.11758016174399 87.620 14 Sr 0.38241983825602 0.11758016174399 0.75000000000000 87.620 15 Sr 0.11758016174399 0.75000000000000 0.38241983825601 87.620 16 Sr 0.25000000000000 0.61758016174399 0.88241983825601 87.620 17 Sr 0.61758016174399 0.88241983825602 0.25000000000000 87.620 18 Sr 0.88241983825601 0.25000000000000 0.61758016174399 87.620 19 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 20 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 21 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 22 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.696343679694859 0.000000000000000 0.000000000000000 b -4.848171839847430 8.397279950440430 0.000000000000000 c 0.000000000000000 0.000000000000000 11.860165850000000 Atomic positions (fractional): 1 O 0.97311338115302 0.81440381972786 0.60002991099129 15.999 > 1 2 O 0.84129043857484 0.02688661884698 0.60002991099129 15.999 > 2 3 O 0.18559618027214 0.15870956142516 0.60002991099129 15.999 > 3 4 O 0.36021995218031 0.50795710524151 0.56663675567538 15.999 > 4 5 O 0.14773715306120 0.63978004781969 0.56663675567538 15.999 > 5 6 O 0.49204289475849 0.85226284693881 0.56663675567538 15.999 > 6 7 O 0.02688661884698 0.18559618027214 0.39997008900871 15.999 > 7 8 O 0.15870956142516 0.97311338115302 0.39997008900871 15.999 > 8 9 O 0.81440381972786 0.84129043857484 0.39997008900871 15.999 > 9 10 O 0.63978004781969 0.49204289475849 0.43336324432462 15.999 > 10 11 O 0.50795710524151 0.14773715306120 0.43336324432462 15.999 > 11 12 O 0.85226284693881 0.36021995218031 0.43336324432462 15.999 > 12 13 O 0.63978004781969 0.14773715306120 0.93336324432462 15.999 > 1 14 O 0.50795710524151 0.36021995218031 0.93336324432462 15.999 > 2 15 O 0.85226284693881 0.49204289475849 0.93336324432462 15.999 > 3 16 O 0.02688661884698 0.84129043857484 0.89997008900871 15.999 > 4 17 O 0.81440381972786 0.97311338115302 0.89997008900871 15.999 > 5 18 O 0.15870956142516 0.18559618027214 0.89997008900871 15.999 > 6 19 O 0.69355328551365 0.51892951360547 0.73330342234205 15.999 > 7 20 O 0.82537622809182 0.30644671448635 0.73330342234205 15.999 > 8 21 O 0.48107048639453 0.17462377190818 0.73330342234205 15.999 > 9 22 O 0.30644671448635 0.82537622809182 0.76669657765795 15.999 > 10 23 O 0.17462377190818 0.48107048639453 0.76669657765795 15.999 > 11 24 O 0.51892951360547 0.69355328551365 0.76669657765795 15.999 > 12 25 O 0.30644671448635 0.48107048639453 0.26669657765796 15.999 > 1 26 O 0.17462377190818 0.69355328551365 0.26669657765796 15.999 > 2 27 O 0.51892951360547 0.82537622809182 0.26669657765796 15.999 > 3 28 O 0.69355328551365 0.17462377190818 0.23330342234205 15.999 > 4 29 O 0.48107048639453 0.30644671448635 0.23330342234205 15.999 > 5 30 O 0.82537622809182 0.51892951360547 0.23330342234205 15.999 > 6 31 O 0.36021995218031 0.85226284693881 0.06663675567538 15.999 > 7 32 O 0.49204289475849 0.63978004781969 0.06663675567538 15.999 > 8 33 O 0.14773715306120 0.50795710524151 0.06663675567538 15.999 > 9 34 O 0.97311338115302 0.15870956142516 0.10002991099129 15.999 > 10 35 O 0.84129043857484 0.81440381972786 0.10002991099129 15.999 > 11 36 O 0.18559618027214 0.02688661884698 0.10002991099129 15.999 > 12 37 Sr 0.33333333333333 0.29908650492268 0.41666666666667 87.620 > 37 38 Sr 0.96575317158935 0.66666666666667 0.41666666666667 87.620 > 38 39 Sr 0.70091349507732 0.03424682841065 0.41666666666667 87.620 > 39 40 Sr 0.66666666666667 0.70091349507732 0.58333333333333 87.620 > 40 41 Sr 0.03424682841065 0.33333333333333 0.58333333333333 87.620 > 41 42 Sr 0.29908650492268 0.96575317158935 0.58333333333333 87.620 > 42 43 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 43 44 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 44 45 Sr 0.00000000000000 0.63241983825601 0.75000000000000 87.620 > 37 46 Sr 0.63241983825601 0.00000000000000 0.75000000000000 87.620 > 38 47 Sr 0.36758016174399 0.36758016174399 0.75000000000000 87.620 > 39 48 Sr 0.33333333333333 0.03424682841065 0.91666666666667 87.620 > 40 49 Sr 0.70091349507732 0.66666666666667 0.91666666666667 87.620 > 41 50 Sr 0.96575317158935 0.29908650492268 0.91666666666667 87.620 > 42 51 Sr 0.66666666666667 0.33333333333333 0.08333333333333 87.620 > 43 52 Sr 0.66666666666667 0.33333333333333 0.58333333333333 87.620 > 44 53 Sr 0.66666666666667 0.96575317158935 0.08333333333333 87.620 > 37 54 Sr 0.29908650492268 0.33333333333333 0.08333333333333 87.620 > 38 55 Sr 0.03424682841065 0.70091349507732 0.08333333333333 87.620 > 39 56 Sr 0.00000000000000 0.36758016174399 0.25000000000000 87.620 > 40 57 Sr 0.36758016174399 0.00000000000000 0.25000000000000 87.620 > 41 58 Sr 0.63241983825601 0.63241983825601 0.25000000000000 87.620 > 42 59 Sr 0.33333333333333 0.66666666666667 0.41666666666667 87.620 > 43 60 Sr 0.33333333333333 0.66666666666667 0.91666666666667 87.620 > 44 61 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 61 62 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 62 63 Pt 0.66666666666667 0.33333333333333 0.83333333333333 195.084 > 61 64 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 62 65 Pt 0.33333333333333 0.66666666666667 0.16666666666667 195.084 > 61 66 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5854655 -0.0000000 0.0000000 0.0000000 4.5854655 0.0000000 0.0000000 0.0000000 4.8667479 -------------------------- Born effective charges -------------------------- 1 O -1.6400664 0.3728726 -0.2933479 0.3131224 -2.2476352 0.6241576 -0.2719589 0.5687074 -2.1755080 2 O -2.3927875 0.1214614 0.6872103 0.0617112 -1.4949141 -0.0580320 0.6284945 -0.0488304 -2.1755080 3 O -1.7986985 -0.4047086 -0.3938624 -0.4644588 -2.0890031 -0.5661256 -0.3565356 -0.5198770 -2.1755080 4 O -1.7986985 0.4047086 0.3938624 0.4644588 -2.0890031 -0.5661256 0.3565356 -0.5198770 -2.1755080 5 O -2.3927875 -0.1214614 -0.6872103 -0.0617112 -1.4949141 -0.0580320 -0.6284945 -0.0488304 -2.1755080 6 O -1.6400664 -0.3728726 0.2933479 -0.3131224 -2.2476352 0.6241576 0.2719589 0.5687074 -2.1755080 7 O -1.6400664 0.3728726 -0.2933479 0.3131224 -2.2476352 0.6241576 -0.2719589 0.5687074 -2.1755080 8 O -2.3927875 0.1214614 0.6872103 0.0617112 -1.4949141 -0.0580320 0.6284945 -0.0488304 -2.1755080 9 O -1.7986985 -0.4047086 -0.3938624 -0.4644588 -2.0890031 -0.5661256 -0.3565356 -0.5198770 -2.1755080 10 O -1.7986985 0.4047086 0.3938624 0.4644588 -2.0890031 -0.5661256 0.3565356 -0.5198770 -2.1755080 11 O -1.6400664 -0.3728726 0.2933479 -0.3131224 -2.2476352 0.6241576 0.2719589 0.5687074 -2.1755080 12 O -2.3927875 -0.1214614 -0.6872103 -0.0617112 -1.4949141 -0.0580320 -0.6284945 -0.0488304 -2.1755080 13 Sr 2.8708851 0.1997958 -0.4671442 0.1997958 2.6401809 -0.2697058 -0.3624459 -0.2092583 2.4022144 14 Sr 2.5248287 0.0000000 0.0000000 -0.0000000 2.9862373 0.5394117 0.0000000 0.4185165 2.4022144 15 Sr 2.8708851 -0.1997958 0.4671442 -0.1997958 2.6401809 -0.2697058 0.3624459 -0.2092583 2.4022144 16 Sr 2.8708851 0.1997958 -0.4671442 0.1997958 2.6401809 -0.2697058 -0.3624459 -0.2092583 2.4022144 17 Sr 2.5248287 0.0000000 0.0000000 -0.0000000 2.9862373 0.5394117 0.0000000 0.4185165 2.4022144 18 Sr 2.8708851 -0.1997958 0.4671442 -0.1997958 2.6401809 -0.2697058 0.3624459 -0.2092583 2.4022144 19 Sr 1.6918275 -0.0000000 0.0000000 -0.0000000 1.6918275 0.0000000 0.0000000 -0.0000000 4.0297266 20 Sr 1.6918275 -0.0000000 0.0000000 -0.0000000 1.6918275 0.0000000 0.0000000 -0.0000000 4.0297266 21 Pt 1.7046783 0.0889555 0.0000000 -0.0889555 1.7046783 0.0000000 0.0000000 -0.0000000 1.8166780 22 Pt 1.7046783 -0.0889555 0.0000000 0.0889555 1.7046783 0.0000000 0.0000000 -0.0000000 1.8166780 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:19:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:19:30]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.848171839847434 2.799093316813474 3.953388616666663 b -4.848171839847424 2.799093316813474 3.953388616666663 c 0.000000000000005 -5.598186633626955 3.953388616666663 Atomic positions (fractional): 1 O 0.57314329214431 0.44132034956613 0.78562609126343 15.999 2 O 0.44132034956613 0.78562609126343 0.57314329214431 15.999 3 O 0.78562609126343 0.57314329214431 0.44132034956613 15.999 4 O 0.92685670785569 0.71437390873657 0.05867965043387 15.999 5 O 0.71437390873657 0.05867965043387 0.92685670785569 15.999 6 O 0.05867965043387 0.92685670785569 0.71437390873657 15.999 7 O 0.42685670785569 0.55867965043387 0.21437390873657 15.999 8 O 0.55867965043387 0.21437390873658 0.42685670785569 15.999 9 O 0.21437390873657 0.42685670785570 0.55867965043387 15.999 10 O 0.07314329214431 0.28562609126343 0.94132034956613 15.999 11 O 0.94132034956613 0.07314329214431 0.28562609126343 15.999 12 O 0.28562609126343 0.94132034956613 0.07314329214431 15.999 13 Sr 0.75000000000000 0.38241983825602 0.11758016174399 87.620 14 Sr 0.38241983825602 0.11758016174399 0.75000000000000 87.620 15 Sr 0.11758016174399 0.75000000000000 0.38241983825601 87.620 16 Sr 0.25000000000000 0.61758016174399 0.88241983825601 87.620 17 Sr 0.61758016174399 0.88241983825602 0.25000000000000 87.620 18 Sr 0.88241983825601 0.25000000000000 0.61758016174399 87.620 19 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 20 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 21 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 22 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.696343679694859 0.000000000000000 0.000000000000000 b -4.848171839847430 8.397279950440430 0.000000000000000 c 0.000000000000000 0.000000000000000 11.860165850000000 Atomic positions (fractional): 1 O 0.97311338115302 0.81440381972786 0.60002991099129 15.999 > 1 2 O 0.84129043857484 0.02688661884698 0.60002991099129 15.999 > 2 3 O 0.18559618027214 0.15870956142516 0.60002991099129 15.999 > 3 4 O 0.36021995218031 0.50795710524151 0.56663675567538 15.999 > 4 5 O 0.14773715306120 0.63978004781969 0.56663675567538 15.999 > 5 6 O 0.49204289475849 0.85226284693881 0.56663675567538 15.999 > 6 7 O 0.02688661884698 0.18559618027214 0.39997008900871 15.999 > 7 8 O 0.15870956142516 0.97311338115302 0.39997008900871 15.999 > 8 9 O 0.81440381972786 0.84129043857484 0.39997008900871 15.999 > 9 10 O 0.63978004781969 0.49204289475849 0.43336324432462 15.999 > 10 11 O 0.50795710524151 0.14773715306120 0.43336324432462 15.999 > 11 12 O 0.85226284693881 0.36021995218031 0.43336324432462 15.999 > 12 13 O 0.63978004781969 0.14773715306120 0.93336324432462 15.999 > 1 14 O 0.50795710524151 0.36021995218031 0.93336324432462 15.999 > 2 15 O 0.85226284693881 0.49204289475849 0.93336324432462 15.999 > 3 16 O 0.02688661884698 0.84129043857484 0.89997008900871 15.999 > 4 17 O 0.81440381972786 0.97311338115302 0.89997008900871 15.999 > 5 18 O 0.15870956142516 0.18559618027214 0.89997008900871 15.999 > 6 19 O 0.69355328551365 0.51892951360547 0.73330342234205 15.999 > 7 20 O 0.82537622809182 0.30644671448635 0.73330342234205 15.999 > 8 21 O 0.48107048639453 0.17462377190818 0.73330342234205 15.999 > 9 22 O 0.30644671448635 0.82537622809182 0.76669657765795 15.999 > 10 23 O 0.17462377190818 0.48107048639453 0.76669657765795 15.999 > 11 24 O 0.51892951360547 0.69355328551365 0.76669657765795 15.999 > 12 25 O 0.30644671448635 0.48107048639453 0.26669657765796 15.999 > 1 26 O 0.17462377190818 0.69355328551365 0.26669657765796 15.999 > 2 27 O 0.51892951360547 0.82537622809182 0.26669657765796 15.999 > 3 28 O 0.69355328551365 0.17462377190818 0.23330342234205 15.999 > 4 29 O 0.48107048639453 0.30644671448635 0.23330342234205 15.999 > 5 30 O 0.82537622809182 0.51892951360547 0.23330342234205 15.999 > 6 31 O 0.36021995218031 0.85226284693881 0.06663675567538 15.999 > 7 32 O 0.49204289475849 0.63978004781969 0.06663675567538 15.999 > 8 33 O 0.14773715306120 0.50795710524151 0.06663675567538 15.999 > 9 34 O 0.97311338115302 0.15870956142516 0.10002991099129 15.999 > 10 35 O 0.84129043857484 0.81440381972786 0.10002991099129 15.999 > 11 36 O 0.18559618027214 0.02688661884698 0.10002991099129 15.999 > 12 37 Sr 0.33333333333333 0.29908650492268 0.41666666666667 87.620 > 37 38 Sr 0.96575317158935 0.66666666666667 0.41666666666667 87.620 > 38 39 Sr 0.70091349507732 0.03424682841065 0.41666666666667 87.620 > 39 40 Sr 0.66666666666667 0.70091349507732 0.58333333333333 87.620 > 40 41 Sr 0.03424682841065 0.33333333333333 0.58333333333333 87.620 > 41 42 Sr 0.29908650492268 0.96575317158935 0.58333333333333 87.620 > 42 43 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 43 44 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 44 45 Sr 0.00000000000000 0.63241983825601 0.75000000000000 87.620 > 37 46 Sr 0.63241983825601 0.00000000000000 0.75000000000000 87.620 > 38 47 Sr 0.36758016174399 0.36758016174399 0.75000000000000 87.620 > 39 48 Sr 0.33333333333333 0.03424682841065 0.91666666666667 87.620 > 40 49 Sr 0.70091349507732 0.66666666666667 0.91666666666667 87.620 > 41 50 Sr 0.96575317158935 0.29908650492268 0.91666666666667 87.620 > 42 51 Sr 0.66666666666667 0.33333333333333 0.08333333333333 87.620 > 43 52 Sr 0.66666666666667 0.33333333333333 0.58333333333333 87.620 > 44 53 Sr 0.66666666666667 0.96575317158935 0.08333333333333 87.620 > 37 54 Sr 0.29908650492268 0.33333333333333 0.08333333333333 87.620 > 38 55 Sr 0.03424682841065 0.70091349507732 0.08333333333333 87.620 > 39 56 Sr 0.00000000000000 0.36758016174399 0.25000000000000 87.620 > 40 57 Sr 0.36758016174399 0.00000000000000 0.25000000000000 87.620 > 41 58 Sr 0.63241983825601 0.63241983825601 0.25000000000000 87.620 > 42 59 Sr 0.33333333333333 0.66666666666667 0.41666666666667 87.620 > 43 60 Sr 0.33333333333333 0.66666666666667 0.91666666666667 87.620 > 44 61 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 61 62 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 62 63 Pt 0.66666666666667 0.33333333333333 0.83333333333333 195.084 > 61 64 Pt 0.66666666666667 0.33333333333333 0.33333333333333 195.084 > 62 65 Pt 0.33333333333333 0.66666666666667 0.16666666666667 195.084 > 61 66 Pt 0.33333333333333 0.66666666666667 0.66666666666667 195.084 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5854655 -0.0000000 0.0000000 0.0000000 4.5854655 0.0000000 0.0000000 0.0000000 4.8667479 -------------------------- Born effective charges -------------------------- 1 O -1.6400664 0.3728726 -0.2933479 0.3131224 -2.2476352 0.6241576 -0.2719589 0.5687074 -2.1755080 2 O -2.3927875 0.1214614 0.6872103 0.0617112 -1.4949141 -0.0580320 0.6284945 -0.0488304 -2.1755080 3 O -1.7986985 -0.4047086 -0.3938624 -0.4644588 -2.0890031 -0.5661256 -0.3565356 -0.5198770 -2.1755080 4 O -1.7986985 0.4047086 0.3938624 0.4644588 -2.0890031 -0.5661256 0.3565356 -0.5198770 -2.1755080 5 O -2.3927875 -0.1214614 -0.6872103 -0.0617112 -1.4949141 -0.0580320 -0.6284945 -0.0488304 -2.1755080 6 O -1.6400664 -0.3728726 0.2933479 -0.3131224 -2.2476352 0.6241576 0.2719589 0.5687074 -2.1755080 7 O -1.6400664 0.3728726 -0.2933479 0.3131224 -2.2476352 0.6241576 -0.2719589 0.5687074 -2.1755080 8 O -2.3927875 0.1214614 0.6872103 0.0617112 -1.4949141 -0.0580320 0.6284945 -0.0488304 -2.1755080 9 O -1.7986985 -0.4047086 -0.3938624 -0.4644588 -2.0890031 -0.5661256 -0.3565356 -0.5198770 -2.1755080 10 O -1.7986985 0.4047086 0.3938624 0.4644588 -2.0890031 -0.5661256 0.3565356 -0.5198770 -2.1755080 11 O -1.6400664 -0.3728726 0.2933479 -0.3131224 -2.2476352 0.6241576 0.2719589 0.5687074 -2.1755080 12 O -2.3927875 -0.1214614 -0.6872103 -0.0617112 -1.4949141 -0.0580320 -0.6284945 -0.0488304 -2.1755080 13 Sr 2.8708851 0.1997958 -0.4671442 0.1997958 2.6401809 -0.2697058 -0.3624459 -0.2092583 2.4022144 14 Sr 2.5248287 0.0000000 0.0000000 -0.0000000 2.9862373 0.5394117 0.0000000 0.4185165 2.4022144 15 Sr 2.8708851 -0.1997958 0.4671442 -0.1997958 2.6401809 -0.2697058 0.3624459 -0.2092583 2.4022144 16 Sr 2.8708851 0.1997958 -0.4671442 0.1997958 2.6401809 -0.2697058 -0.3624459 -0.2092583 2.4022144 17 Sr 2.5248287 0.0000000 0.0000000 -0.0000000 2.9862373 0.5394117 0.0000000 0.4185165 2.4022144 18 Sr 2.8708851 -0.1997958 0.4671442 -0.1997958 2.6401809 -0.2697058 0.3624459 -0.2092583 2.4022144 19 Sr 1.6918275 -0.0000000 0.0000000 -0.0000000 1.6918275 0.0000000 0.0000000 -0.0000000 4.0297266 20 Sr 1.6918275 -0.0000000 0.0000000 -0.0000000 1.6918275 0.0000000 0.0000000 -0.0000000 4.0297266 21 Pt 1.7046783 0.0889555 0.0000000 -0.0889555 1.7046783 0.0000000 0.0000000 -0.0000000 1.8166780 22 Pt 1.7046783 -0.0889555 0.0000000 0.0889555 1.7046783 0.0000000 0.0000000 -0.0000000 1.8166780 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 ... [ 7 7 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: 0.61, Number of G-points: 305, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.672 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 4.361 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 4.983 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.291 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 5.870 ( 0.000 0.000 0.000) 0.000 6.509 ( 0.000 0.000 0.000) 0.000 6.598 ( 0.000 0.000 0.000) 0.000 6.668 ( 0.000 0.000 0.000) 0.000 7.352 ( 0.000 0.000 0.000) 0.000 7.352 ( 0.000 0.000 0.000) 0.000 7.993 ( 0.000 0.000 0.000) 0.000 8.534 ( 0.000 0.000 0.000) 0.000 8.534 ( 0.000 0.000 0.000) 0.000 8.921 ( 0.000 0.000 0.000) 0.000 8.921 ( 0.000 0.000 0.000) 0.000 9.216 ( 0.000 0.000 0.000) 0.000 9.817 ( 0.000 0.000 0.000) 0.000 9.817 ( 0.000 0.000 0.000) 0.000 10.244 ( 0.000 0.000 0.000) 0.000 10.244 ( 0.000 0.000 0.000) 0.000 11.035 ( 0.000 0.000 0.000) 0.000 11.035 ( 0.000 0.000 0.000) 0.000 11.113 ( 0.000 0.000 0.000) 0.000 11.192 ( 0.000 0.000 0.000) 0.000 11.192 ( 0.000 0.000 0.000) 0.000 11.579 ( 0.000 0.000 0.000) 0.000 12.034 ( 0.000 0.000 0.000) 0.000 12.034 ( 0.000 0.000 0.000) 0.000 12.781 ( 0.000 0.000 0.000) 0.000 13.608 ( 0.000 0.000 0.000) 0.000 13.630 ( 0.000 0.000 0.000) 0.000 14.015 ( 0.000 0.000 0.000) 0.000 14.015 ( 0.000 0.000 0.000) 0.000 14.912 ( 0.000 0.000 0.000) 0.000 15.363 ( 0.000 0.000 0.000) 0.000 15.363 ( 0.000 0.000 0.000) 0.000 15.784 ( 0.000 0.000 0.000) 0.000 15.784 ( 0.000 0.000 0.000) 0.000 16.162 ( 0.000 0.000 0.000) 0.000 16.162 ( 0.000 0.000 0.000) 0.000 16.396 ( 0.000 0.000 0.000) 0.000 16.792 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 14.828 8.561 16.576) 23.831 0.488 ( 13.937 8.047 17.491) 23.768 1.116 ( 31.155 17.987 39.430) 53.375 2.400 ( -3.212 -1.854 -0.721) 3.778 2.473 ( 0.700 0.404 3.210) 3.310 3.068 ( -2.844 -1.642 -0.022) 3.284 3.132 ( -0.066 -0.038 -2.790) 2.791 3.270 ( -2.642 -1.525 0.467) 3.086 3.296 ( 6.091 3.516 -1.726) 7.242 3.321 ( -0.391 -0.226 0.961) 1.062 3.365 ( -1.386 -0.800 2.189) 2.712 3.673 ( -2.865 -1.654 4.690) 5.740 3.683 ( 1.852 1.069 -2.131) 3.019 3.713 ( -0.455 -0.263 1.005) 1.134 3.762 ( 1.045 0.603 -1.087) 1.624 3.887 ( 1.404 0.811 5.771) 5.994 4.279 ( 3.527 2.037 -17.480) 17.949 4.345 ( 6.666 3.849 2.985) 8.256 4.466 ( -5.278 -3.047 -7.902) 9.979 4.566 ( -2.863 -1.653 -2.747) 4.298 4.624 ( -3.704 -2.138 -0.576) 4.315 4.878 ( 0.355 0.205 16.713) 16.718 5.062 ( 4.978 2.874 -0.665) 5.786 5.080 ( 0.214 0.124 -7.011) 7.015 5.261 ( -0.875 -0.505 -0.902) 1.355 5.647 ( 2.825 1.631 -1.661) 3.661 5.650 ( 14.314 8.264 -32.331) 36.311 5.806 ( -4.445 -2.566 -3.026) 5.958 5.864 ( 3.302 1.907 -7.421) 8.343 6.445 ( -4.523 -2.612 -2.762) 5.909 6.675 ( -1.465 -0.846 3.668) 4.039 6.976 ( -14.423 -8.327 19.930) 25.972 7.339 ( -3.084 -1.780 4.691) 5.890 7.406 ( 4.441 2.564 1.554) 5.358 8.056 ( 1.906 1.101 3.510) 4.143 8.341 ( -7.386 -4.265 -11.972) 14.699 8.535 ( 1.376 0.795 -1.231) 2.010 9.058 ( 3.104 1.792 7.313) 8.144 9.194 ( 13.277 7.665 -14.680) 21.225 9.203 ( -1.119 -0.646 2.094) 2.460 9.785 ( -5.422 -3.130 3.730) 7.287 9.852 ( 0.760 0.439 -8.827) 8.870 10.278 ( 3.661 2.114 -0.438) 4.250 10.348 ( 6.341 3.661 4.541) 8.616 10.954 ( -5.176 -2.988 -2.066) 6.323 11.014 ( -0.965 -0.557 -1.676) 2.013 11.148 ( 1.418 0.819 3.687) 4.034 11.241 ( 4.099 2.367 1.005) 4.839 11.261 ( 3.825 2.208 2.512) 5.080 11.876 ( -10.401 -6.005 15.072) 19.272 12.040 ( 0.740 0.427 -1.073) 1.372 12.125 ( -12.048 -6.956 8.668) 16.391 12.822 ( 2.523 1.457 2.058) 3.567 13.577 ( -1.868 -1.079 -5.618) 6.018 13.819 ( -4.716 -2.723 18.693) 19.470 14.088 ( 5.362 3.096 2.841) 6.812 14.894 ( -1.305 -0.753 -1.384) 2.046 14.916 ( -12.252 -7.074 16.874) 22.020 15.275 ( -5.182 -2.992 -1.383) 6.142 15.753 ( -1.777 -1.026 -2.488) 3.225 15.850 ( 4.199 2.425 0.872) 4.927 16.146 ( -0.305 -0.176 -1.883) 1.916 16.268 ( 6.081 3.511 6.479) 9.554 16.422 ( 1.008 0.582 2.682) 2.924 16.781 ( 0.050 0.029 -2.056) 2.057 17.084 ( 7.145 4.125 -12.704) 15.148 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 13.411 7.743 16.338) 22.511 0.978 ( 15.341 8.857 15.269) 23.387 2.120 ( 23.077 13.324 24.452) 36.166 2.298 ( -2.664 -1.538 6.000) 6.743 2.432 ( -9.478 -5.472 -0.111) 10.945 3.044 ( -1.229 -0.709 3.646) 3.912 3.101 ( 2.958 1.708 -0.063) 3.416 3.313 ( 4.329 2.499 -1.121) 5.123 3.344 ( 2.147 1.240 2.898) 3.814 3.377 ( -0.954 -0.551 5.068) 5.186 3.417 ( 5.142 2.969 0.337) 5.947 3.636 ( -1.599 -0.923 -7.557) 7.779 3.661 ( -3.049 -1.760 2.557) 4.351 3.684 ( 2.015 1.163 -3.490) 4.194 3.771 ( -3.581 -2.067 2.725) 4.952 4.000 ( -0.164 -0.095 10.087) 10.088 4.117 ( 2.658 1.535 -19.046) 19.292 4.225 ( -7.454 -4.304 -8.780) 12.295 4.411 ( -8.223 -4.748 -1.395) 9.597 4.498 ( -0.608 -0.351 -6.332) 6.371 4.643 ( 11.305 6.527 2.484) 13.288 5.027 ( 1.405 0.811 -2.850) 3.279 5.034 ( -1.120 -0.647 5.633) 5.779 5.099 ( 0.638 0.368 3.841) 3.911 5.323 ( 4.331 2.500 4.911) 7.009 5.515 ( 1.004 0.580 -14.411) 14.458 5.606 ( -8.126 -4.691 -4.146) 10.258 5.731 ( 6.202 3.581 -3.290) 7.881 5.804 ( 0.156 0.090 -8.473) 8.475 6.285 ( -7.530 -4.348 -3.251) 9.283 6.701 ( -1.736 -1.002 5.906) 6.237 6.913 ( -5.812 -3.356 3.002) 7.352 7.378 ( -1.065 -0.615 9.027) 9.111 7.553 ( 7.014 4.049 3.287) 8.740 8.043 ( -5.778 -3.336 -14.629) 16.079 8.084 ( -4.195 -2.422 3.287) 5.854 8.588 ( 6.581 3.800 -2.180) 7.906 9.047 ( -7.779 -4.491 3.048) 9.486 9.306 ( 11.743 6.780 -8.152) 15.821 9.319 ( 5.416 3.127 5.189) 8.127 9.702 ( -8.758 -5.057 5.937) 11.727 9.747 ( -2.952 -1.704 -4.811) 5.896 10.374 ( 5.841 3.372 0.462) 6.761 10.552 ( 6.811 3.932 6.203) 10.017 10.815 ( -6.021 -3.476 -2.153) 7.278 10.962 ( -1.704 -0.984 -2.522) 3.198 11.253 ( 3.133 1.809 6.119) 7.108 11.364 ( 5.302 3.061 3.491) 7.047 11.379 ( 4.865 2.809 2.567) 6.176 11.819 ( -4.211 -2.431 -1.934) 5.233 11.977 ( -10.097 -5.830 5.131) 12.738 12.015 ( -0.240 -0.139 -4.356) 4.365 12.918 ( 3.177 1.834 4.447) 5.765 13.431 ( -3.500 -2.021 -9.103) 9.960 14.000 ( 3.770 2.177 11.996) 12.762 14.268 ( 8.281 4.781 2.770) 9.955 14.806 ( -4.549 -2.626 -3.442) 6.280 14.863 ( -9.472 -5.469 9.681) 14.606 15.219 ( 0.519 0.300 1.149) 1.296 15.651 ( -4.344 -2.508 -4.424) 6.688 15.936 ( 3.067 1.771 1.457) 3.830 16.112 ( -0.287 -0.166 -2.806) 2.826 16.475 ( 3.465 2.000 4.598) 6.095 16.529 ( 6.144 3.547 8.782) 11.289 16.742 ( -0.386 -0.223 -3.959) 3.984 17.051 ( 1.340 0.774 -7.212) 7.377 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 9.741 5.624 11.507) 16.092 1.411 ( 10.648 6.148 8.605) 15.008 2.042 ( -4.030 -2.327 -7.683) 8.982 2.141 ( -13.579 -7.840 -4.309) 16.261 2.996 ( 17.536 10.124 26.741) 33.542 3.108 ( 1.461 0.843 6.439) 6.657 3.173 ( 0.920 0.531 -1.878) 2.158 3.394 ( 2.078 1.200 5.274) 5.794 3.432 ( -0.149 -0.086 -5.417) 5.420 3.447 ( 3.793 2.190 0.258) 4.388 3.503 ( 2.750 1.588 2.051) 3.780 3.510 ( 2.164 1.249 -6.370) 6.842 3.606 ( -3.667 -2.117 -0.904) 4.329 3.655 ( -7.413 -4.280 -2.780) 9.000 3.713 ( 3.116 1.799 3.188) 4.807 3.932 ( -3.900 -2.252 -15.943) 16.567 4.006 ( -0.597 -0.345 -4.557) 4.609 4.061 ( -6.724 -3.882 5.206) 9.347 4.249 ( -2.642 -1.525 4.201) 5.192 4.365 ( -2.119 -1.224 -9.697) 10.001 4.929 ( 11.266 6.504 1.886) 13.144 5.037 ( -0.247 -0.142 -1.084) 1.121 5.075 ( 3.765 2.174 3.540) 5.607 5.176 ( -1.459 -0.843 6.764) 6.971 5.358 ( -1.654 -0.955 -9.424) 9.615 5.360 ( -9.003 -5.198 -4.343) 11.266 5.496 ( 3.969 2.292 8.511) 9.666 5.671 ( -2.843 -1.641 -8.696) 9.295 5.875 ( 9.999 5.773 -0.597) 11.561 6.083 ( -9.666 -5.580 -1.965) 11.332 6.752 ( -0.395 -0.228 6.167) 6.183 6.829 ( -2.056 -1.187 -3.627) 4.335 7.513 ( 2.820 1.628 10.144) 10.654 7.687 ( -3.043 -1.757 0.422) 3.539 7.832 ( 7.954 4.592 -12.371) 15.408 7.976 ( -9.644 -5.568 2.571) 11.429 8.729 ( 9.791 5.653 -2.174) 11.512 8.900 ( -9.910 -5.721 2.285) 11.668 9.446 ( 10.955 6.325 -6.275) 14.120 9.476 ( 4.772 2.755 3.857) 6.726 9.589 ( -10.428 -6.021 7.040) 13.948 9.623 ( -3.814 -2.202 -4.622) 6.384 10.509 ( 6.428 3.711 1.515) 7.575 10.651 ( -5.443 -3.143 -1.284) 6.415 10.758 ( 4.173 2.409 4.402) 6.527 10.882 ( -2.962 -1.710 -3.495) 4.890 11.407 ( 2.372 1.369 9.006) 9.413 11.481 ( 3.983 2.300 -3.099) 5.546 11.513 ( 5.308 3.065 3.172) 6.901 11.666 ( -6.526 -3.768 -3.856) 8.465 11.890 ( -4.499 -2.597 5.007) 7.214 11.932 ( -0.260 -0.150 -7.196) 7.202 13.057 ( 3.736 2.157 7.447) 8.606 13.239 ( -4.143 -2.392 -9.518) 10.652 14.230 ( 6.057 3.497 8.870) 11.296 14.386 ( 0.844 0.487 -3.519) 3.651 14.706 ( 1.687 0.974 -3.385) 3.905 14.778 ( -8.523 -4.921 5.748) 11.397 15.313 ( 5.207 3.006 3.864) 7.148 15.486 ( -6.123 -3.535 -5.125) 8.732 16.008 ( 1.850 1.068 2.445) 3.247 16.067 ( -0.807 -0.466 -2.968) 3.111 16.576 ( 1.916 1.106 5.083) 5.544 16.671 ( -1.227 -0.709 -5.121) 5.313 16.770 ( 5.910 3.412 8.739) 11.088 16.953 ( -2.621 -1.513 -7.334) 7.934 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 0.000 6.500 23.665) 24.541 0.870 ( 0.000 13.050 25.633) 28.764 1.620 ( 0.000 23.634 47.249) 52.830 2.442 ( 0.000 -0.263 0.745) 0.790 2.500 ( 0.000 -0.470 5.942) 5.961 3.055 ( 0.000 -2.590 -0.655) 2.672 3.166 ( -0.000 0.860 -3.001) 3.122 3.226 ( -0.000 4.815 1.750) 5.123 3.274 ( 0.000 -4.360 -2.855) 5.211 3.326 ( -0.000 1.440 -0.426) 1.501 3.359 ( 0.000 -5.117 2.585) 5.733 3.637 ( 0.000 -3.623 0.189) 3.627 3.652 ( -0.000 -1.354 -3.213) 3.487 3.834 ( -0.000 4.390 5.138) 6.758 3.858 ( -0.000 4.880 0.599) 4.917 3.910 ( -0.000 5.429 3.585) 6.506 4.053 ( -0.000 5.404 -18.314) 19.094 4.326 ( 0.000 -3.103 7.084) 7.733 4.387 ( -0.000 0.195 -9.655) 9.657 4.551 ( 0.000 -4.208 -2.652) 4.974 4.593 ( 0.000 -8.218 0.606) 8.240 4.966 ( -0.000 5.302 -4.091) 6.696 5.090 ( 0.000 0.365 16.492) 16.496 5.124 ( -0.000 8.465 -5.151) 9.909 5.273 ( -0.000 1.015 -0.014) 1.015 5.309 ( -0.000 8.442 -15.661) 17.791 5.607 ( -0.000 2.113 -3.974) 4.501 5.769 ( 0.000 -4.573 -4.712) 6.567 5.804 ( 0.000 -2.832 -3.251) 4.312 6.394 ( 0.000 -5.165 -4.967) 7.165 6.728 ( 0.000 -1.581 4.809) 5.063 7.063 ( 0.000 -9.477 -2.392) 9.774 7.359 ( 0.000 -3.932 3.850) 5.503 7.479 ( -0.000 7.430 4.587) 8.732 8.055 ( 0.000 -6.268 0.414) 6.282 8.294 ( -0.000 3.019 -8.896) 9.394 8.488 ( -0.000 4.584 -5.877) 7.453 8.938 ( 0.000 -3.893 3.537) 5.260 9.218 ( 0.000 -4.199 2.401) 4.837 9.273 ( -0.000 15.866 2.653) 16.087 9.727 ( 0.000 -8.539 0.245) 8.543 9.935 ( -0.000 6.327 1.670) 6.543 10.253 ( 0.000 -1.516 1.904) 2.434 10.419 ( -0.000 7.079 6.504) 9.613 10.931 ( 0.000 -4.333 -5.076) 6.674 10.965 ( -0.000 0.722 -3.254) 3.333 11.238 ( 0.000 2.018 8.343) 8.584 11.240 ( 0.000 1.993 2.519) 3.212 11.299 ( -0.000 4.655 3.469) 5.806 11.949 ( 0.000 -6.619 0.421) 6.633 11.963 ( -0.000 -1.998 -4.736) 5.141 12.220 ( 0.000 -11.531 0.651) 11.549 12.862 ( -0.000 4.058 3.397) 5.292 13.481 ( -0.000 -1.216 -10.395) 10.466 14.007 ( 0.000 -5.183 12.643) 13.664 14.114 ( -0.000 4.891 4.146) 6.412 14.884 ( -0.000 -0.226 -1.593) 1.609 15.093 ( 0.000 -15.709 11.049) 19.205 15.327 ( 0.000 -5.926 1.985) 6.249 15.784 ( -0.000 3.767 -2.825) 4.709 15.832 ( -0.000 2.503 1.110) 2.738 16.200 ( 0.000 -0.504 2.550) 2.599 16.223 ( 0.000 -1.321 5.519) 5.675 16.466 ( 0.000 1.298 4.451) 4.636 16.750 ( -0.000 0.861 -3.515) 3.619 16.949 ( -0.000 11.179 -8.729) 14.183 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 6.792 6.586 20.835) 22.883 1.273 ( 0.045 12.878 23.758) 27.024 2.273 ( -8.254 4.922 5.001) 10.834 2.518 ( 8.546 10.309 26.195) 29.419 2.556 ( -5.979 -0.653 9.952) 11.629 3.027 ( 2.674 -1.127 -2.101) 3.582 3.081 ( -0.506 -0.398 -0.707) 0.956 3.238 ( 4.759 -2.568 -1.965) 5.754 3.319 ( 2.979 -1.409 -1.450) 3.601 3.329 ( 6.705 -2.821 -3.485) 8.066 3.397 ( 2.273 0.584 4.534) 5.105 3.592 ( -2.025 0.689 -2.692) 3.438 3.625 ( 1.047 1.451 -3.133) 3.608 3.781 ( -7.196 3.825 -0.367) 8.157 3.875 ( -1.787 0.525 -6.914) 7.160 3.914 ( -3.878 4.867 -1.771) 6.470 4.117 ( 4.483 1.633 9.439) 10.576 4.201 ( -7.207 -1.333 -7.835) 10.729 4.421 ( 3.249 -3.513 -1.661) 5.065 4.465 ( -6.710 -7.926 -1.326) 10.469 4.572 ( 6.284 3.112 5.143) 8.696 4.979 ( 0.714 4.858 -2.970) 5.739 5.081 ( -3.392 5.506 -6.390) 9.092 5.162 ( 1.298 -0.219 0.704) 1.493 5.312 ( 6.283 0.856 -7.239) 9.623 5.362 ( 2.486 -0.221 10.593) 10.883 5.596 ( 0.284 -0.323 -4.458) 4.479 5.629 ( -0.510 -2.908 -5.095) 5.889 5.730 ( -0.346 -1.647 -5.231) 5.495 6.264 ( -2.438 -6.075 -4.775) 8.102 6.765 ( -0.272 -1.600 3.994) 4.311 6.910 ( -2.538 -4.192 -7.989) 9.372 7.397 ( 3.408 -4.321 3.938) 6.767 7.623 ( 1.259 11.495 4.236) 12.315 7.880 ( -4.075 -10.904 -8.670) 14.514 8.251 ( -6.631 6.017 0.992) 9.009 8.504 ( 4.777 4.042 -2.655) 6.798 9.030 ( 10.710 -3.517 0.304) 11.277 9.155 ( -5.814 -5.728 2.326) 8.487 9.446 ( 0.809 13.263 3.306) 13.693 9.643 ( -1.013 -10.645 0.149) 10.694 9.949 ( -8.082 4.983 3.262) 10.040 10.307 ( 5.087 -0.844 2.195) 5.604 10.597 ( 4.152 6.722 6.224) 10.058 10.793 ( -2.622 -5.930 -5.145) 8.277 10.947 ( -0.441 2.881 -3.434) 4.504 11.307 ( 1.852 2.811 4.965) 5.998 11.372 ( 3.010 4.079 2.007) 5.452 11.423 ( 1.259 2.239 10.785) 11.087 11.820 ( -4.235 -4.221 -3.952) 7.167 11.916 ( 1.751 -4.526 -5.112) 7.048 12.076 ( -5.393 -7.580 -1.222) 9.383 12.962 ( 2.004 4.863 4.255) 6.765 13.321 ( -1.326 -0.665 -12.533) 12.621 14.129 ( 0.459 2.065 10.795) 11.000 14.258 ( 4.715 5.559 4.065) 8.346 14.810 ( -5.743 -3.157 -0.946) 6.622 15.131 ( -2.735 -3.067 9.078) 9.965 15.202 ( -6.266 -8.003 3.387) 10.714 15.709 ( -7.784 2.418 -2.759) 8.605 15.914 ( 4.304 1.968 1.843) 5.079 16.124 ( -4.795 0.502 -0.395) 4.837 16.443 ( 11.613 -1.813 5.381) 12.926 16.554 ( 2.643 1.346 5.547) 6.291 16.712 ( -0.260 1.990 -3.853) 4.344 16.949 ( 1.599 4.673 -6.977) 8.548 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 5.764 6.008 14.634) 16.836 1.638 ( -2.885 11.439 18.562) 21.994 2.055 ( -11.097 -1.301 -5.222) 12.333 2.263 ( -17.020 -5.875 -4.313) 18.515 3.056 ( 4.159 -6.036 -2.956) 7.904 3.126 ( 3.019 -3.228 2.946) 5.312 3.187 ( 8.521 8.678 13.302) 18.024 3.301 ( 4.273 -2.277 -1.339) 5.023 3.308 ( 7.865 3.109 -1.676) 8.621 3.398 ( 6.535 -3.824 0.627) 7.598 3.523 ( 4.177 5.691 4.721) 8.493 3.553 ( -2.919 3.000 1.580) 4.475 3.606 ( -1.832 1.349 -3.880) 4.498 3.685 ( -6.650 -2.701 -1.676) 7.371 3.752 ( -0.978 3.932 -4.927) 6.379 3.856 ( -5.079 4.600 -1.039) 6.931 4.037 ( -6.808 2.030 -1.106) 7.190 4.194 ( -8.175 -6.649 3.577) 11.128 4.317 ( -4.331 -4.292 -4.263) 7.440 4.365 ( -0.574 0.515 9.963) 9.993 4.835 ( 11.940 4.991 5.468) 14.048 4.987 ( 2.696 0.383 -2.590) 3.758 5.069 ( 2.545 3.060 -5.405) 6.713 5.193 ( 1.879 0.141 -1.139) 2.202 5.279 ( -0.461 1.274 -1.464) 1.995 5.384 ( -6.142 -6.053 -4.392) 9.677 5.502 ( 5.191 -5.026 -0.309) 7.232 5.630 ( -2.222 -0.108 1.064) 2.466 5.774 ( 9.609 6.244 1.074) 11.510 6.113 ( -4.800 -5.773 -3.067) 8.110 6.750 ( -0.276 -1.572 -10.270) 10.393 6.792 ( 0.702 -0.903 1.740) 2.082 7.460 ( 6.751 -5.193 -2.495) 8.875 7.640 ( -4.273 -7.379 -3.533) 9.230 7.794 ( 2.458 12.944 0.341) 13.179 8.180 ( -10.937 1.572 5.318) 12.263 8.626 ( 7.836 5.188 -0.404) 9.407 9.019 ( -8.714 -6.417 2.106) 11.025 9.171 ( 13.239 -2.687 -2.228) 13.691 9.515 ( -2.214 -11.725 -0.006) 11.932 9.601 ( 0.018 12.161 2.148) 12.350 9.882 ( -11.989 4.686 4.077) 13.502 10.425 ( 7.971 -1.063 1.947) 8.274 10.626 ( -2.163 -8.227 -3.543) 9.215 10.790 ( 3.622 6.165 3.617) 8.014 10.901 ( -4.081 3.610 -3.638) 6.551 11.421 ( 0.874 2.304 -2.687) 3.646 11.462 ( 5.488 4.200 4.191) 8.082 11.570 ( -1.461 -0.957 9.104) 9.270 11.677 ( -4.361 -4.221 -2.354) 6.509 11.825 ( 0.868 -2.418 -6.098) 6.617 11.957 ( -2.306 -4.705 1.767) 5.530 13.105 ( 4.138 4.466 5.395) 8.135 13.146 ( -2.034 0.296 -11.395) 11.579 14.306 ( 3.071 4.688 8.219) 9.948 14.372 ( -0.315 3.498 -1.401) 3.781 14.685 ( -3.885 -1.736 -0.565) 4.292 14.983 ( -14.284 -7.199 5.755) 17.000 15.311 ( 6.742 1.394 6.748) 9.640 15.549 ( -10.545 -0.644 -2.050) 10.761 16.016 ( 3.101 1.742 2.967) 4.632 16.061 ( -2.708 0.836 -1.886) 3.405 16.581 ( 4.296 -2.353 0.083) 4.899 16.623 ( 0.107 -0.151 0.578) 0.607 16.777 ( 7.444 2.467 1.974) 8.087 16.895 ( -1.842 1.845 -4.739) 5.409 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -16.981 -1.467 -5.100) 17.791 1.578 ( -23.040 -1.292 -0.234) 23.077 2.049 ( 7.358 2.616 4.801) 9.167 2.199 ( 2.605 9.814 10.755) 14.790 2.928 ( -20.535 -9.791 -16.336) 28.007 2.962 ( 3.813 -7.721 -7.263) 11.265 3.192 ( -1.717 -2.849 -3.590) 4.895 3.275 ( 1.147 -0.178 -4.471) 4.619 3.407 ( 4.630 -3.780 -2.705) 6.561 3.447 ( 1.116 -3.157 0.426) 3.375 3.510 ( -0.751 -1.526 -0.876) 1.914 3.588 ( -5.793 4.093 -0.881) 7.147 3.649 ( 3.197 4.951 1.514) 6.085 3.688 ( 1.840 4.261 2.541) 5.291 3.710 ( -2.411 3.122 -0.153) 3.947 3.982 ( -0.041 0.705 0.269) 0.756 4.052 ( 2.392 6.783 8.134) 10.858 4.135 ( 0.074 -0.049 12.200) 12.200 4.233 ( 0.102 1.216 2.094) 2.424 4.519 ( -1.598 0.343 14.079) 14.174 4.940 ( -4.458 -7.912 -3.636) 9.782 5.018 ( 1.894 -1.438 -6.729) 7.137 5.049 ( 1.257 0.432 -0.111) 1.334 5.100 ( -0.148 3.546 -3.263) 4.822 5.279 ( 5.748 -1.646 -2.929) 6.658 5.431 ( 4.795 6.281 6.115) 9.992 5.436 ( 0.094 -2.154 -3.848) 4.411 5.718 ( 5.091 -1.535 6.970) 8.767 5.957 ( -5.806 -3.719 -0.813) 6.943 6.009 ( 9.030 3.461 5.186) 10.974 6.638 ( 2.324 -0.266 -9.216) 9.508 6.806 ( 1.944 0.044 -2.668) 3.302 7.350 ( 0.703 -5.563 -10.332) 11.755 7.651 ( 4.833 -1.283 3.120) 5.894 7.845 ( -0.666 1.573 -4.639) 4.943 8.179 ( -7.542 9.114 11.616) 16.579 8.783 ( 6.553 3.021 -0.831) 7.264 8.857 ( -7.558 -3.973 1.868) 8.740 9.312 ( 12.192 -2.849 -3.677) 13.049 9.374 ( -1.023 -12.083 -0.158) 12.127 9.696 ( -5.266 9.004 0.718) 10.455 9.810 ( -9.259 7.131 5.997) 13.135 10.469 ( -0.045 -9.371 -3.360) 9.956 10.577 ( 7.595 -0.918 1.845) 7.870 10.795 ( -7.623 2.710 -4.126) 9.082 10.913 ( 1.841 5.045 2.024) 5.739 11.346 ( -2.764 -0.557 -6.050) 6.675 11.511 ( -4.075 -4.342 -3.217) 6.768 11.549 ( -4.849 -2.517 -2.543) 6.027 11.667 ( 5.894 4.249 5.713) 9.243 11.810 ( 1.014 -0.199 0.398) 1.107 11.977 ( 2.078 -2.151 4.508) 5.410 13.005 ( -2.232 1.065 -7.536) 7.931 13.284 ( 5.878 3.419 5.861) 8.977 14.229 ( -10.010 -1.799 -6.710) 12.184 14.461 ( 0.513 3.740 4.295) 5.718 14.672 ( -1.228 -0.997 -1.846) 2.431 14.819 ( -5.280 -0.848 4.347) 6.891 15.353 ( -9.895 -4.075 -1.438) 10.797 15.518 ( 5.982 4.583 6.669) 10.063 16.001 ( -2.162 -0.228 -2.031) 2.975 16.108 ( 0.827 2.273 3.950) 4.632 16.537 ( -1.343 -0.823 -3.727) 4.046 16.635 ( 0.718 -5.707 -3.826) 6.908 16.775 ( -2.583 2.506 -1.403) 3.863 16.974 ( 5.496 1.328 4.096) 6.982 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( -21.673 -2.218 -7.259) 22.964 1.174 ( -26.559 -1.446 0.596) 26.605 2.156 ( -33.148 -8.536 -20.851) 40.080 2.248 ( 6.041 0.891 3.446) 7.011 2.459 ( -1.111 8.381 6.787) 10.842 2.934 ( 6.624 -3.246 -2.282) 7.721 3.064 ( 3.065 -3.528 -6.627) 8.109 3.262 ( -1.684 -2.802 -0.373) 3.290 3.319 ( -1.251 -1.847 -3.390) 4.058 3.434 ( -5.130 -0.298 1.499) 5.353 3.476 ( -4.438 -0.386 -0.717) 4.512 3.535 ( 3.683 -1.160 -0.731) 3.930 3.695 ( -0.234 1.964 -2.059) 2.855 3.743 ( 2.040 5.051 -0.833) 5.510 3.799 ( -0.294 1.994 4.060) 4.532 3.946 ( -1.778 0.227 -1.173) 2.142 4.212 ( 6.531 5.148 5.061) 9.735 4.306 ( 4.735 -3.097 6.177) 8.376 4.392 ( 2.128 2.648 9.106) 9.719 4.623 ( -3.909 0.191 7.491) 8.452 4.693 ( -10.647 -6.102 -2.487) 12.521 4.908 ( -2.054 -0.519 -9.577) 9.808 5.050 ( 2.695 0.492 0.954) 2.901 5.145 ( 0.657 2.199 1.519) 2.752 5.262 ( 0.215 -1.735 -6.141) 6.385 5.506 ( 10.836 0.100 2.545) 11.132 5.632 ( 4.166 5.425 3.584) 7.722 5.830 ( -4.688 -1.207 3.171) 5.787 5.911 ( 5.599 -2.974 10.174) 11.988 6.234 ( 8.166 1.686 6.145) 10.359 6.596 ( 3.702 0.277 -5.117) 6.322 6.767 ( 2.131 0.619 -10.286) 10.522 7.233 ( 2.284 -2.488 -5.947) 6.839 7.633 ( -8.279 1.893 -2.449) 8.839 7.876 ( 11.159 -5.242 1.106) 12.379 8.328 ( -4.063 12.899 9.500) 16.527 8.657 ( -7.465 -6.786 -1.282) 10.170 8.962 ( 6.925 5.945 -0.154) 9.128 9.204 ( -2.544 -11.948 -1.834) 12.352 9.470 ( 12.637 -1.589 -1.845) 12.870 9.608 ( -12.553 3.239 2.360) 13.177 9.887 ( -1.860 8.645 5.018) 10.168 10.352 ( -0.667 -8.180 -1.596) 8.361 10.623 ( -10.226 1.378 -2.555) 10.630 10.723 ( 9.017 0.266 -0.367) 9.029 10.983 ( 0.714 3.248 0.897) 3.445 11.228 ( -3.040 -2.033 -3.627) 5.151 11.379 ( -4.193 -1.892 -3.263) 5.640 11.413 ( -6.267 -1.484 -1.913) 6.718 11.783 ( -1.959 -1.705 -2.895) 3.889 11.865 ( 7.851 3.896 2.748) 9.185 12.036 ( 1.366 -1.120 1.950) 2.631 12.915 ( -2.769 0.726 -3.002) 4.148 13.459 ( 5.968 1.779 4.224) 7.525 13.965 ( -10.908 -2.172 -6.996) 13.139 14.373 ( -13.131 -1.966 -0.799) 13.301 14.655 ( 5.845 -1.907 -1.180) 6.260 14.924 ( 2.003 11.681 2.271) 12.067 15.173 ( -3.903 -8.805 -1.197) 9.705 15.706 ( 3.746 5.158 5.052) 8.134 15.939 ( -2.483 -1.763 -1.546) 3.415 16.174 ( -1.399 2.934 3.940) 5.108 16.450 ( -5.238 -6.511 -6.532) 10.606 16.471 ( -1.963 -0.561 -3.563) 4.106 16.789 ( -0.671 1.051 1.939) 2.305 17.090 ( 3.903 0.199 2.663) 4.729 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -22.962 0.000 0.000) 22.962 0.800 ( -26.734 0.000 0.000) 26.734 1.347 ( -44.274 0.000 0.000) 44.274 2.352 ( 4.939 -0.000 -0.000) 4.939 2.489 ( -3.178 0.000 0.000) 3.178 3.010 ( 5.702 -0.000 -0.000) 5.702 3.126 ( 7.658 -0.000 -0.000) 7.658 3.217 ( 1.683 -0.000 -0.000) 1.683 3.281 ( -1.971 0.000 0.000) 1.971 3.369 ( -4.273 0.000 0.000) 4.273 3.380 ( -4.788 0.000 0.000) 4.788 3.598 ( 4.301 -0.000 -0.000) 4.301 3.684 ( -0.010 0.000 0.000) 0.010 3.759 ( -2.361 0.000 0.000) 2.361 3.812 ( -1.183 0.000 0.000) 1.183 3.903 ( -4.464 0.000 0.000) 4.464 4.335 ( -0.825 0.000 0.000) 0.825 4.435 ( 10.668 -0.000 -0.000) 10.668 4.485 ( -0.544 0.000 0.000) 0.544 4.531 ( -3.772 0.000 0.000) 3.772 4.612 ( -1.748 0.000 0.000) 1.748 4.773 ( -3.612 0.000 0.000) 3.612 5.120 ( 2.567 -0.000 -0.000) 2.567 5.144 ( -6.257 0.000 0.000) 6.257 5.228 ( 3.992 -0.000 -0.000) 3.992 5.691 ( -1.514 0.000 0.000) 1.514 5.695 ( 10.617 -0.000 -0.000) 10.617 5.809 ( 0.879 -0.000 -0.000) 0.879 6.132 ( 8.459 -0.000 -0.000) 8.459 6.406 ( 6.156 -0.000 -0.000) 6.156 6.620 ( 3.070 -0.000 -0.000) 3.070 6.644 ( -2.332 0.000 0.000) 2.332 7.241 ( 4.752 -0.000 -0.000) 4.752 7.493 ( -8.475 0.000 0.000) 8.475 8.001 ( 6.242 -0.000 -0.000) 6.242 8.468 ( -3.496 0.000 0.000) 3.496 8.496 ( 1.152 -0.000 -0.000) 1.152 9.046 ( -5.583 0.000 0.000) 5.583 9.110 ( 6.615 -0.000 -0.000) 6.615 9.468 ( -10.843 0.000 0.000) 10.843 9.627 ( 10.934 -0.000 -0.000) 10.934 9.973 ( 1.513 -0.000 -0.000) 1.513 10.287 ( -1.419 0.000 0.000) 1.419 10.451 ( -10.672 0.000 0.000) 10.672 10.859 ( 9.002 -0.000 -0.000) 9.002 11.013 ( 0.643 -0.000 -0.000) 0.643 11.152 ( -2.465 0.000 0.000) 2.465 11.287 ( -4.187 0.000 0.000) 4.187 11.305 ( -5.918 0.000 0.000) 5.918 11.673 ( -5.130 0.000 0.000) 5.130 12.016 ( 7.018 -0.000 -0.000) 7.018 12.043 ( -0.214 0.000 0.000) 0.214 12.853 ( -3.576 0.000 0.000) 3.576 13.571 ( 4.208 -0.000 -0.000) 4.208 13.748 ( -9.152 0.000 0.000) 9.152 14.171 ( -10.477 0.000 0.000) 10.477 14.725 ( 5.927 -0.000 -0.000) 5.927 14.969 ( -5.906 0.000 0.000) 5.906 15.170 ( 9.877 -0.000 -0.000) 9.877 15.814 ( 1.058 -0.000 -0.000) 1.058 15.861 ( -3.746 0.000 0.000) 3.746 16.199 ( -2.449 0.000 0.000) 2.449 16.261 ( -5.855 0.000 0.000) 5.855 16.424 ( -1.763 0.000 0.000) 1.763 16.797 ( -0.393 0.000 0.000) 0.393 17.159 ( 2.679 -0.000 -0.000) 2.679 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.000 7.199 20.353) 21.589 1.644 ( 0.000 9.907 21.410) 23.591 2.419 ( -0.000 -1.385 -2.608) 2.953 2.655 ( 0.000 2.479 7.630) 8.023 2.900 ( -0.000 -4.935 -18.100) 18.761 2.945 ( 0.000 5.359 8.148) 9.752 3.047 ( 0.000 2.660 18.688) 18.876 3.170 ( -0.000 5.590 4.672) 7.285 3.226 ( 0.000 -2.748 -1.078) 2.952 3.243 ( 0.000 -3.723 -1.366) 3.966 3.418 ( 0.000 -3.469 3.171) 4.700 3.566 ( -0.000 -1.291 -4.699) 4.873 3.629 ( -0.000 10.923 -3.070) 11.346 3.758 ( -0.000 3.839 -4.930) 6.248 3.936 ( 0.000 -5.575 2.909) 6.288 4.096 ( 0.000 3.432 6.439) 7.297 4.108 ( 0.000 3.651 5.044) 6.227 4.192 ( -0.000 3.737 -6.375) 7.390 4.354 ( 0.000 -3.970 0.983) 4.090 4.431 ( 0.000 -6.586 -1.532) 6.762 4.646 ( 0.000 0.523 11.256) 11.268 5.016 ( -0.000 2.959 -10.361) 10.775 5.027 ( -0.000 7.518 -1.668) 7.700 5.100 ( -0.000 -0.035 -6.337) 6.337 5.225 ( 0.000 -2.506 0.663) 2.592 5.409 ( 0.000 -5.235 1.765) 5.524 5.526 ( 0.000 -7.328 -6.252) 9.633 5.607 ( -0.000 6.489 2.642) 7.006 5.664 ( -0.000 -0.843 -1.411) 1.644 6.167 ( 0.000 -6.022 -4.649) 7.608 6.759 ( -0.000 -2.707 -13.471) 13.740 6.781 ( 0.000 -1.841 1.184) 2.189 7.357 ( 0.000 -2.776 -1.606) 3.207 7.739 ( 0.000 -10.028 -4.962) 11.189 7.760 ( -0.000 13.084 2.132) 13.257 8.384 ( -0.000 4.992 2.753) 5.701 8.474 ( -0.000 2.888 1.016) 3.061 8.937 ( 0.000 -2.184 0.545) 2.251 9.168 ( 0.000 -6.680 1.349) 6.815 9.561 ( 0.000 -10.762 -0.488) 10.773 9.596 ( -0.000 11.815 4.462) 12.629 10.085 ( -0.000 3.059 3.370) 4.552 10.287 ( 0.000 -0.237 1.657) 1.674 10.673 ( 0.000 -6.889 -7.635) 10.284 10.701 ( -0.000 6.616 6.432) 9.227 10.956 ( -0.000 4.686 -1.581) 4.946 11.369 ( 0.000 2.939 4.196) 5.123 11.407 ( -0.000 4.230 0.405) 4.249 11.589 ( 0.000 0.310 13.758) 13.761 11.750 ( 0.000 -5.145 -5.434) 7.484 11.804 ( 0.000 -4.849 -3.576) 6.025 12.011 ( 0.000 -6.914 -3.667) 7.826 13.038 ( -0.000 5.478 3.511) 6.506 13.175 ( -0.000 1.284 -13.089) 13.152 14.270 ( 0.000 3.169 8.980) 9.523 14.325 ( -0.000 6.373 3.837) 7.439 14.852 ( -0.000 0.469 -0.887) 1.003 15.135 ( 0.000 -6.065 7.556) 9.689 15.287 ( 0.000 -7.870 4.458) 9.045 15.782 ( -0.000 4.352 -2.716) 5.130 15.918 ( 0.000 1.429 3.970) 4.219 16.232 ( 0.000 -1.402 1.199) 1.845 16.316 ( 0.000 -1.715 3.101) 3.544 16.613 ( 0.000 1.736 4.697) 5.008 16.674 ( -0.000 1.985 -5.117) 5.489 16.917 ( -0.000 4.135 -4.183) 5.882 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 1.661 7.184 15.546) 17.206 1.950 ( 0.725 5.804 13.322) 14.549 2.234 ( -15.802 1.152 0.469) 15.851 2.419 ( -18.169 -2.226 -7.497) 19.781 2.854 ( 5.399 -7.072 -8.151) 12.067 3.019 ( 7.235 -5.205 2.055) 9.147 3.149 ( 7.197 1.406 -4.060) 8.382 3.184 ( 5.356 -0.074 -5.087) 7.387 3.233 ( 1.810 0.727 1.675) 2.571 3.379 ( 1.941 -5.526 1.399) 6.022 3.518 ( 0.048 1.011 -1.265) 1.620 3.600 ( 0.957 10.543 4.472) 11.492 3.737 ( 1.021 4.571 6.231) 7.795 3.762 ( 1.670 9.388 6.264) 11.408 3.794 ( -11.597 -4.343 -0.385) 12.389 4.034 ( -9.877 3.793 1.773) 10.728 4.151 ( -1.854 -0.048 3.326) 3.808 4.261 ( -0.165 -4.951 -0.737) 5.008 4.271 ( -6.062 -3.326 -1.057) 6.995 4.474 ( 5.784 5.361 9.149) 12.079 4.817 ( 5.106 -0.726 8.550) 9.986 4.955 ( -0.700 3.536 -3.593) 5.089 4.976 ( -0.383 0.276 -3.705) 3.735 5.114 ( 3.628 2.015 -5.047) 6.534 5.238 ( 6.713 -7.299 -1.938) 10.104 5.360 ( -2.515 -6.084 -4.633) 8.050 5.368 ( -0.296 -1.622 -1.803) 2.444 5.638 ( 1.664 5.752 -2.598) 6.528 5.781 ( 3.766 1.067 9.080) 9.888 6.065 ( -0.859 -4.709 -3.444) 5.897 6.579 ( 1.272 -1.264 -13.609) 13.727 6.769 ( 0.667 -1.517 -1.438) 2.194 7.296 ( 1.752 -3.314 -6.727) 7.701 7.620 ( -2.135 -6.626 1.071) 7.044 7.872 ( -0.311 11.533 -2.276) 11.759 8.404 ( -5.511 2.818 6.284) 8.820 8.585 ( 4.669 3.070 4.095) 6.928 8.972 ( 6.619 -0.524 -2.840) 7.221 9.090 ( -4.187 -6.061 1.375) 7.494 9.443 ( -1.939 -10.464 -1.348) 10.727 9.745 ( -0.441 10.777 4.305) 11.613 10.100 ( -6.252 3.258 3.342) 7.802 10.327 ( 4.515 -2.134 0.098) 4.995 10.517 ( -0.519 -7.371 -5.935) 9.477 10.845 ( 2.201 6.029 4.411) 7.788 10.961 ( -2.963 4.394 -1.442) 5.492 11.407 ( -1.193 1.463 -4.433) 4.818 11.470 ( 3.533 2.856 3.751) 5.891 11.597 ( -1.533 -6.150 -2.206) 6.711 11.705 ( -2.573 -2.721 -1.614) 4.078 11.802 ( 0.369 0.099 9.414) 9.422 11.924 ( 1.018 -4.680 -1.289) 4.960 13.043 ( -0.489 2.504 -10.423) 10.731 13.141 ( 2.898 4.347 3.138) 6.094 14.400 ( 1.117 4.035 5.865) 7.206 14.409 ( -0.521 4.047 0.504) 4.112 14.774 ( -7.926 0.029 0.775) 7.964 15.157 ( -8.781 -8.001 4.078) 12.559 15.291 ( 6.833 -0.248 5.920) 9.044 15.705 ( -10.342 1.277 -0.309) 10.425 16.025 ( 3.400 1.699 4.897) 6.199 16.125 ( -6.677 0.724 -0.335) 6.725 16.452 ( 9.317 -2.989 -0.212) 9.787 16.614 ( -0.658 0.545 -4.302) 4.386 16.712 ( 4.417 2.069 1.757) 5.184 16.901 ( -0.555 2.165 -1.657) 2.782 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( -17.489 -0.298 -1.740) 17.578 1.907 ( -17.358 -0.871 -2.354) 17.538 2.091 ( -3.419 4.822 6.498) 8.785 2.410 ( 1.188 9.561 14.334) 17.271 2.734 ( 4.545 -7.962 -7.090) 11.590 2.919 ( -4.630 -8.089 -11.059) 14.462 3.161 ( -3.869 -3.913 1.267) 5.647 3.245 ( 1.705 -0.411 -4.566) 4.892 3.288 ( -1.071 1.545 -1.584) 2.458 3.419 ( 0.851 -0.322 0.194) 0.930 3.527 ( -0.192 0.333 1.441) 1.491 3.530 ( 8.801 -1.216 -2.437) 9.213 3.682 ( -6.747 4.762 -1.394) 8.375 3.713 ( -2.197 1.455 -2.134) 3.391 3.848 ( -7.094 1.412 1.138) 7.322 4.060 ( -8.086 -0.626 1.133) 8.189 4.187 ( -1.302 1.809 3.837) 4.438 4.248 ( 5.243 1.956 10.854) 12.212 4.266 ( 1.468 3.953 2.711) 5.013 4.712 ( 0.349 1.864 12.706) 12.847 4.874 ( 2.436 -2.990 -1.083) 4.006 4.941 ( 0.657 0.491 -2.083) 2.239 5.030 ( -4.599 -0.310 -5.993) 7.561 5.077 ( 6.575 3.199 5.073) 8.899 5.128 ( -0.075 -7.571 -7.883) 10.930 5.275 ( 6.180 -4.441 -5.965) 9.669 5.501 ( 8.894 5.280 4.952) 11.467 5.682 ( 0.577 1.972 -0.112) 2.058 5.962 ( 4.129 0.639 2.842) 5.053 5.994 ( 2.451 -2.813 2.372) 4.422 6.475 ( 3.954 -0.441 -8.136) 9.057 6.739 ( 0.513 -0.745 -3.486) 3.602 7.206 ( 0.555 -2.763 -5.417) 6.107 7.604 ( 2.648 -2.799 2.269) 4.472 7.865 ( -4.444 4.203 -3.778) 7.190 8.461 ( -3.686 5.529 7.713) 10.180 8.732 ( 4.571 4.008 3.186) 6.864 8.921 ( -5.173 -6.040 -2.020) 8.205 9.099 ( 8.776 -0.093 -1.755) 8.951 9.310 ( -2.833 -7.926 -1.017) 8.478 9.849 ( -3.314 7.850 2.494) 8.878 10.056 ( -8.591 3.980 3.570) 10.119 10.321 ( 2.836 -7.356 -4.214) 8.939 10.470 ( 5.928 -2.284 -0.067) 6.353 10.898 ( -6.982 2.503 -1.489) 7.565 10.957 ( 1.225 4.112 2.225) 4.833 11.310 ( -2.330 -1.955 -4.796) 5.679 11.495 ( -3.536 -2.082 -2.077) 4.599 11.549 ( -0.850 -1.286 -0.847) 1.759 11.673 ( 3.013 2.444 1.463) 4.146 11.850 ( -1.399 -2.306 2.543) 3.707 11.967 ( 2.700 -0.965 3.930) 4.865 12.961 ( -0.468 1.970 -5.144) 5.529 13.269 ( 5.788 2.331 2.363) 6.672 14.324 ( -10.585 -0.059 -2.711) 10.927 14.506 ( 2.139 2.731 2.367) 4.200 14.717 ( -3.494 1.353 1.124) 3.912 14.965 ( -11.841 -3.976 2.485) 12.735 15.496 ( 9.493 1.849 3.729) 10.365 15.510 ( -14.544 -1.761 0.253) 14.653 16.029 ( -3.825 0.354 -0.858) 3.936 16.170 ( 2.055 3.086 5.146) 6.342 16.489 ( 2.387 -2.750 -3.498) 5.050 16.541 ( -1.659 -1.461 -3.924) 4.503 16.798 ( 1.959 1.551 0.600) 2.569 16.933 ( 4.283 0.604 0.996) 4.439 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -22.368 0.000 0.000) 22.368 1.562 ( -24.442 0.000 0.000) 24.442 2.196 ( 4.406 -0.000 -0.000) 4.406 2.463 ( -22.285 0.000 0.000) 22.285 2.672 ( -8.845 0.000 0.000) 8.845 2.821 ( 11.881 -0.000 -0.000) 11.881 2.862 ( -6.545 0.000 0.000) 6.545 3.280 ( 0.642 -0.000 -0.000) 0.642 3.360 ( 9.630 -0.000 -0.000) 9.630 3.362 ( -7.678 0.000 0.000) 7.678 3.504 ( -3.353 0.000 0.000) 3.353 3.634 ( -6.979 0.000 0.000) 6.979 3.672 ( 4.615 -0.000 -0.000) 4.615 3.693 ( 4.891 -0.000 -0.000) 4.891 3.817 ( 1.191 -0.000 -0.000) 1.191 3.967 ( -3.441 0.000 0.000) 3.441 4.237 ( 2.488 -0.000 -0.000) 2.488 4.258 ( -0.737 0.000 0.000) 0.737 4.444 ( 3.494 -0.000 -0.000) 3.494 4.718 ( -6.631 0.000 0.000) 6.631 4.851 ( -9.408 0.000 0.000) 9.408 4.910 ( -5.070 0.000 0.000) 5.070 4.985 ( 5.783 -0.000 -0.000) 5.783 5.054 ( 6.782 -0.000 -0.000) 6.782 5.223 ( 2.998 -0.000 -0.000) 2.998 5.340 ( 11.566 -0.000 -0.000) 11.566 5.657 ( -0.901 0.000 0.000) 0.901 5.766 ( 14.652 -0.000 -0.000) 14.652 5.921 ( -4.159 0.000 0.000) 4.159 6.168 ( 9.854 -0.000 -0.000) 9.854 6.494 ( 5.036 -0.000 -0.000) 5.036 6.700 ( -1.113 0.000 0.000) 1.113 7.164 ( 0.574 -0.000 -0.000) 0.574 7.698 ( 9.116 -0.000 -0.000) 9.116 7.757 ( -7.987 0.000 0.000) 7.987 8.516 ( -2.034 0.000 0.000) 2.034 8.721 ( -9.675 0.000 0.000) 9.675 8.891 ( 6.891 -0.000 -0.000) 6.891 9.177 ( -0.829 0.000 0.000) 0.829 9.279 ( 8.934 -0.000 -0.000) 8.934 9.798 ( -9.303 0.000 0.000) 9.303 10.011 ( -4.772 0.000 0.000) 4.772 10.284 ( 1.729 -0.000 -0.000) 1.729 10.579 ( 9.159 -0.000 -0.000) 9.159 10.771 ( -9.903 0.000 0.000) 9.903 11.001 ( 0.449 -0.000 -0.000) 0.449 11.230 ( -2.596 0.000 0.000) 2.596 11.414 ( -4.290 0.000 0.000) 4.290 11.478 ( -5.018 0.000 0.000) 5.018 11.791 ( 7.362 -0.000 -0.000) 7.362 11.814 ( -3.601 0.000 0.000) 3.601 12.020 ( 1.862 -0.000 -0.000) 1.862 12.929 ( -1.216 0.000 0.000) 1.216 13.393 ( 7.066 -0.000 -0.000) 7.066 14.108 ( -14.103 0.000 0.000) 14.103 14.574 ( 3.627 -0.000 -0.000) 3.627 14.582 ( -14.702 0.000 0.000) 14.702 14.923 ( 4.083 -0.000 -0.000) 4.083 15.275 ( -14.389 0.000 0.000) 14.389 15.669 ( 8.338 -0.000 -0.000) 8.338 15.969 ( -3.667 0.000 0.000) 3.667 16.250 ( 0.145 -0.000 -0.000) 0.145 16.415 ( -3.162 0.000 0.000) 3.162 16.487 ( -2.230 0.000 0.000) 2.230 16.816 ( -0.508 0.000 0.000) 0.508 17.027 ( 6.124 -0.000 -0.000) 6.124 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.876 ( 0.000 6.422 11.590) 13.251 2.037 ( 0.000 -1.173 -0.672) 1.351 2.417 ( 0.000 3.682 6.006) 7.045 2.529 ( -0.000 -0.286 -3.691) 3.702 2.639 ( 0.000 -5.582 -5.874) 8.103 2.950 ( 0.000 -2.054 0.911) 2.247 3.041 ( -0.000 -3.390 -9.967) 10.528 3.067 ( 0.000 1.665 2.951) 3.389 3.244 ( -0.000 1.264 0.793) 1.492 3.308 ( 0.000 -3.134 -1.660) 3.547 3.533 ( 0.000 0.041 1.489) 1.490 3.720 ( -0.000 7.983 -1.044) 8.051 3.741 ( -0.000 1.254 -1.989) 2.351 3.876 ( 0.000 -1.367 2.532) 2.877 3.985 ( 0.000 3.819 10.498) 11.171 4.126 ( 0.000 -2.891 -0.700) 2.975 4.141 ( -0.000 1.124 -0.350) 1.178 4.211 ( 0.000 -4.043 1.445) 4.294 4.388 ( 0.000 2.638 4.168) 4.933 4.565 ( -0.000 10.834 7.814) 13.358 4.815 ( 0.000 -2.558 -0.845) 2.694 4.982 ( -0.000 -3.641 -7.871) 8.672 4.994 ( -0.000 4.862 0.236) 4.868 5.016 ( 0.000 -0.668 6.133) 6.170 5.102 ( 0.000 -5.416 0.543) 5.443 5.243 ( 0.000 -6.845 -5.975) 9.086 5.329 ( -0.000 -1.330 -2.727) 3.034 5.694 ( -0.000 9.500 1.125) 9.566 5.834 ( 0.000 -3.225 5.427) 6.312 5.994 ( 0.000 -2.771 -3.178) 4.217 6.407 ( -0.000 -0.582 -9.988) 10.005 6.730 ( -0.000 -1.171 -1.878) 2.213 7.193 ( -0.000 -1.821 -4.585) 4.933 7.606 ( 0.000 -3.557 1.092) 3.721 7.932 ( -0.000 7.085 -2.285) 7.445 8.492 ( -0.000 1.509 1.285) 1.982 8.675 ( 0.000 -0.155 11.979) 11.980 8.885 ( -0.000 4.104 -7.030) 8.140 9.084 ( 0.000 -5.273 0.890) 5.347 9.363 ( 0.000 -6.863 -1.681) 7.066 9.891 ( -0.000 8.500 5.028) 9.875 10.191 ( 0.000 -0.447 2.229) 2.273 10.261 ( -0.000 -1.809 -3.108) 3.596 10.402 ( 0.000 -4.188 -3.862) 5.697 10.928 ( -0.000 4.560 3.538) 5.771 11.008 ( -0.000 2.964 -0.454) 2.999 11.348 ( -0.000 -2.301 -5.167) 5.656 11.499 ( 0.000 1.622 2.229) 2.756 11.564 ( 0.000 -2.471 0.240) 2.482 11.677 ( -0.000 -1.219 -1.569) 1.987 11.846 ( 0.000 -3.147 -2.251) 3.869 11.932 ( 0.000 -0.119 8.449) 8.450 12.963 ( -0.000 2.365 -6.369) 6.794 13.176 ( -0.000 2.529 1.513) 2.947 14.448 ( -0.000 2.173 0.161) 2.179 14.475 ( 0.000 2.409 3.058) 3.893 14.870 ( -0.000 1.016 0.780) 1.281 15.209 ( 0.000 -2.032 3.341) 3.911 15.269 ( 0.000 -3.652 2.181) 4.254 15.801 ( -0.000 1.762 -0.453) 1.820 16.088 ( 0.000 1.248 7.418) 7.522 16.219 ( 0.000 -0.817 -0.147) 0.830 16.298 ( -0.000 -1.207 -2.875) 3.118 16.567 ( -0.000 0.826 -4.182) 4.262 16.720 ( 0.000 0.800 1.898) 2.060 16.901 ( -0.000 0.959 -1.013) 1.395 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( -11.722 0.000 0.000) 11.722 2.007 ( -1.332 0.000 0.000) 1.332 2.324 ( -15.023 0.000 0.000) 15.023 2.550 ( 2.750 -0.000 -0.000) 2.750 2.584 ( 2.622 -0.000 -0.000) 2.622 2.867 ( -8.763 0.000 0.000) 8.763 3.035 ( 10.011 -0.000 -0.000) 10.011 3.239 ( 12.280 -0.000 -0.000) 12.280 3.277 ( 2.153 -0.000 -0.000) 2.153 3.296 ( 3.878 -0.000 -0.000) 3.878 3.543 ( -0.139 0.000 0.000) 0.139 3.609 ( -15.780 0.000 0.000) 15.780 3.725 ( -1.049 0.000 0.000) 1.049 3.851 ( -10.596 0.000 0.000) 10.596 3.924 ( -3.593 0.000 0.000) 3.593 4.171 ( -4.803 0.000 0.000) 4.803 4.174 ( 3.276 -0.000 -0.000) 3.276 4.234 ( 7.373 -0.000 -0.000) 7.373 4.357 ( -6.483 0.000 0.000) 6.483 4.779 ( 0.817 -0.000 -0.000) 0.817 4.797 ( 9.190 -0.000 -0.000) 9.190 4.945 ( 5.335 -0.000 -0.000) 5.335 4.996 ( -4.486 0.000 0.000) 4.486 5.058 ( -2.289 0.000 0.000) 2.289 5.080 ( 2.851 -0.000 -0.000) 2.851 5.145 ( -0.995 0.000 0.000) 0.995 5.384 ( 9.366 -0.000 -0.000) 9.366 5.736 ( -2.508 0.000 0.000) 2.508 5.894 ( 6.527 -0.000 -0.000) 6.527 5.965 ( 0.504 -0.000 -0.000) 0.504 6.364 ( 2.899 -0.000 -0.000) 2.899 6.712 ( 0.010 -0.000 -0.000) 0.010 7.158 ( 0.187 -0.000 -0.000) 0.187 7.591 ( -0.443 0.000 0.000) 0.443 7.923 ( -3.109 0.000 0.000) 3.109 8.522 ( 1.707 -0.000 -0.000) 1.707 8.796 ( -0.224 0.000 0.000) 0.224 8.845 ( 3.183 -0.000 -0.000) 3.183 9.048 ( -1.272 0.000 0.000) 1.272 9.305 ( -1.995 0.000 0.000) 1.995 9.958 ( -2.484 0.000 0.000) 2.484 10.198 ( 3.055 -0.000 -0.000) 3.055 10.203 ( -5.158 0.000 0.000) 5.158 10.385 ( 3.206 -0.000 -0.000) 3.206 10.978 ( 0.200 -0.000 -0.000) 0.200 10.988 ( -3.592 0.000 0.000) 3.592 11.290 ( -1.179 0.000 0.000) 1.179 11.530 ( -3.122 0.000 0.000) 3.122 11.536 ( 1.531 -0.000 -0.000) 1.531 11.663 ( 0.318 -0.000 -0.000) 0.318 11.836 ( 1.848 -0.000 -0.000) 1.848 11.983 ( -0.043 0.000 0.000) 0.043 12.937 ( 0.230 -0.000 -0.000) 0.230 13.222 ( 3.470 -0.000 -0.000) 3.470 14.429 ( -4.478 0.000 0.000) 4.478 14.511 ( 0.912 -0.000 -0.000) 0.912 14.807 ( -6.870 0.000 0.000) 6.870 15.136 ( -10.144 0.000 0.000) 10.144 15.366 ( 10.492 -0.000 -0.000) 10.492 15.716 ( -11.650 0.000 0.000) 11.650 16.100 ( -6.665 0.000 0.000) 6.665 16.184 ( 3.023 -0.000 -0.000) 3.023 16.377 ( 7.116 -0.000 -0.000) 7.116 16.538 ( -0.971 0.000 0.000) 0.971 16.761 ( 3.383 -0.000 -0.000) 3.383 16.903 ( 0.879 -0.000 -0.000) 0.879 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 0.000 -0.000 29.331) 29.331 1.076 ( 0.000 -0.000 29.331) 29.331 2.003 ( 0.000 -0.000 48.440) 48.440 2.525 ( 0.000 -0.000 4.594) 4.594 2.525 ( 0.000 -0.000 4.594) 4.594 3.072 ( -0.000 0.000 -1.593) 1.593 3.158 ( -0.000 0.000 0.610) 0.610 3.158 ( 0.000 -0.000 0.610) 0.610 3.306 ( -0.000 0.000 -1.086) 1.086 3.306 ( -0.000 0.000 -1.086) 1.086 3.343 ( -0.000 0.000 -10.662) 10.662 3.698 ( -0.000 0.000 -2.543) 2.543 3.698 ( -0.000 0.000 -2.543) 2.543 3.790 ( -0.000 0.000 -12.052) 12.052 3.820 ( 0.000 -0.000 5.418) 5.418 3.820 ( 0.000 -0.000 5.418) 5.418 3.890 ( 0.000 -0.000 5.752) 5.752 4.285 ( -0.000 0.000 -7.880) 7.880 4.486 ( 0.000 -0.000 11.710) 11.710 4.623 ( -0.000 0.000 -1.788) 1.788 4.623 ( -0.000 -0.000 -1.788) 1.788 4.909 ( -0.000 0.000 -3.381) 3.381 4.909 ( -0.000 0.000 -3.381) 3.381 5.193 ( -0.000 0.000 -4.988) 4.988 5.193 ( -0.000 0.000 -4.988) 4.988 5.303 ( 0.000 -0.000 17.253) 17.253 5.533 ( -0.000 0.000 -5.039) 5.039 5.764 ( -0.000 0.000 -5.507) 5.507 5.764 ( -0.000 0.000 -5.507) 5.507 6.363 ( -0.000 0.000 -6.798) 6.798 6.790 ( 0.000 -0.000 3.145) 3.145 7.020 ( -0.000 0.000 -14.759) 14.759 7.435 ( 0.000 -0.000 2.050) 2.050 7.435 ( 0.000 -0.000 2.050) 2.050 8.199 ( 0.000 -0.000 8.908) 8.908 8.231 ( -0.000 0.000 -9.588) 9.588 8.231 ( -0.000 0.000 -9.588) 9.588 9.133 ( 0.000 -0.000 7.011) 7.011 9.133 ( 0.000 -0.000 7.011) 7.011 9.293 ( 0.000 -0.000 2.910) 2.910 9.859 ( 0.000 -0.000 1.786) 1.786 9.859 ( 0.000 -0.000 1.786) 1.786 10.376 ( 0.000 -0.000 5.693) 5.693 10.376 ( 0.000 -0.000 5.693) 5.693 10.894 ( -0.000 0.000 -6.186) 6.186 10.894 ( -0.000 0.000 -6.186) 6.186 11.274 ( 0.000 -0.000 3.666) 3.666 11.274 ( 0.000 -0.000 3.666) 3.666 11.377 ( 0.000 -0.000 14.494) 14.494 11.944 ( -0.000 0.000 -4.679) 4.679 11.944 ( -0.000 0.000 -4.679) 4.679 12.266 ( -0.000 0.000 -8.097) 8.097 12.868 ( 0.000 -0.000 3.888) 3.888 13.335 ( -0.000 0.000 -14.694) 14.694 14.149 ( 0.000 -0.000 6.671) 6.671 14.149 ( 0.000 -0.000 6.671) 6.671 14.869 ( -0.000 0.000 -1.380) 1.380 15.378 ( 0.000 -0.000 2.975) 2.975 15.378 ( 0.000 -0.000 2.975) 2.975 15.764 ( -0.000 0.000 -0.903) 0.903 15.764 ( 0.000 -0.000 -0.903) 0.903 16.318 ( 0.000 -0.000 6.317) 6.317 16.318 ( 0.000 -0.000 6.317) 6.317 16.512 ( 0.000 -0.000 4.991) 4.991 16.662 ( -0.000 0.000 -4.465) 4.465 16.734 ( -0.000 0.000 -4.666) 4.666 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 1.171 0.676 27.903) 27.936 1.433 ( -0.123 -0.071 27.153) 27.154 2.344 ( -11.460 -6.616 4.586) 14.005 2.654 ( -4.763 -2.750 3.358) 6.443 2.739 ( 13.701 7.911 31.415) 35.174 2.973 ( -1.241 -0.717 -7.694) 7.826 3.078 ( 1.255 0.724 1.565) 2.133 3.245 ( 3.154 1.821 -3.141) 4.810 3.283 ( 7.272 4.199 -0.399) 8.407 3.314 ( 2.727 1.574 -1.372) 3.434 3.352 ( 3.563 2.057 -3.911) 5.677 3.508 ( -5.674 -3.276 -8.317) 10.587 3.656 ( -3.182 -1.837 0.613) 3.725 3.729 ( 1.344 0.776 -4.656) 4.908 3.818 ( -4.195 -2.422 4.756) 6.789 3.922 ( -2.245 -1.296 4.239) 4.969 4.126 ( 12.313 7.109 6.246) 15.530 4.155 ( -5.654 -3.264 -4.604) 7.989 4.493 ( -4.283 -2.473 -1.457) 5.155 4.578 ( -9.012 -5.203 -1.121) 10.467 4.650 ( 1.204 0.695 13.910) 13.979 4.857 ( 5.279 3.048 -3.561) 7.060 4.956 ( 1.856 1.072 -3.961) 4.504 5.099 ( 2.238 1.292 -6.255) 6.768 5.215 ( 4.102 2.368 -4.556) 6.572 5.486 ( 3.312 1.912 -6.606) 7.633 5.536 ( 2.267 1.309 16.363) 16.571 5.631 ( -4.724 -2.727 -6.137) 8.211 5.682 ( -1.709 -0.987 -7.177) 7.443 6.257 ( -2.127 -1.228 -6.491) 6.940 6.803 ( -1.642 -0.948 -15.982) 16.094 6.808 ( -0.400 -0.231 0.828) 0.948 7.445 ( 3.088 1.783 -3.387) 4.918 7.507 ( 3.089 1.783 1.627) 3.920 7.940 ( -9.367 -5.408 -6.153) 12.444 8.244 ( -0.210 -0.121 2.917) 2.927 8.390 ( 7.934 4.581 1.253) 9.247 9.121 ( -1.128 -0.651 3.740) 3.960 9.264 ( -5.352 -3.090 2.647) 6.723 9.347 ( 5.516 3.184 6.031) 8.771 9.774 ( -5.111 -2.951 -0.273) 5.908 9.939 ( -0.521 -0.301 3.609) 3.659 10.364 ( -0.835 -0.482 3.869) 3.987 10.569 ( 6.599 3.810 5.368) 9.320 10.803 ( -2.100 -1.213 -5.077) 5.627 10.829 ( 1.553 0.896 -7.212) 7.431 11.333 ( 1.808 1.044 5.012) 5.429 11.348 ( 1.980 1.143 2.171) 3.153 11.577 ( 0.337 0.194 16.517) 16.522 11.832 ( -3.864 -2.231 -3.916) 5.937 11.884 ( -0.973 -0.562 -6.499) 6.595 12.117 ( -3.995 -2.307 -6.835) 8.246 12.953 ( 3.326 1.921 4.407) 5.846 13.150 ( 0.216 0.124 -15.330) 15.332 14.226 ( -0.017 -0.010 8.667) 8.667 14.272 ( 2.715 1.568 6.650) 7.352 14.831 ( -3.240 -1.871 -0.913) 3.851 15.329 ( -3.777 -2.181 5.050) 6.673 15.380 ( -10.394 -6.001 9.641) 15.394 15.661 ( -3.066 -1.770 -3.083) 4.694 15.886 ( 6.086 3.514 1.889) 7.277 16.180 ( -9.722 -5.613 2.684) 11.542 16.528 ( 5.967 3.445 6.064) 9.178 16.597 ( 3.630 2.096 5.120) 6.617 16.632 ( 0.200 0.116 -4.860) 4.866 16.753 ( 6.791 3.921 -7.984) 11.191 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( -2.299 -1.327 21.136) 21.302 1.746 ( -0.865 -0.500 22.901) 22.923 2.094 ( -11.954 -6.902 -0.142) 13.804 2.323 ( -15.921 -9.192 -7.298) 19.780 3.090 ( 4.233 2.444 -1.136) 5.019 3.130 ( 5.257 3.035 0.616) 6.102 3.192 ( 3.833 2.213 0.907) 4.518 3.237 ( 0.430 0.248 -2.994) 3.035 3.340 ( 1.646 0.950 -1.927) 2.707 3.357 ( 4.383 2.531 -3.666) 6.250 3.418 ( 4.859 2.805 -5.771) 8.049 3.537 ( 6.899 3.983 14.800) 16.808 3.657 ( 1.856 1.071 5.704) 6.093 3.665 ( -1.828 -1.055 -6.787) 7.107 3.750 ( -12.546 -7.243 -3.562) 14.918 3.816 ( 0.254 0.147 6.979) 6.985 4.038 ( -4.462 -2.576 1.461) 5.356 4.337 ( -10.076 -5.818 0.822) 11.664 4.374 ( -6.569 -3.793 -0.405) 7.596 4.453 ( 8.003 4.621 9.033) 12.923 4.860 ( 3.705 2.139 11.681) 12.439 4.940 ( 5.735 3.311 -3.825) 7.647 4.964 ( 3.849 2.222 -2.248) 4.981 5.103 ( 3.985 2.301 -6.073) 7.619 5.229 ( 1.358 0.784 -1.369) 2.081 5.415 ( -5.039 -2.909 -5.762) 8.188 5.532 ( -2.965 -1.712 -9.141) 9.761 5.545 ( 6.213 3.587 -3.674) 8.060 5.798 ( 5.445 3.144 13.528) 14.918 6.129 ( -3.634 -2.098 -5.400) 6.839 6.610 ( 0.843 0.487 -13.741) 13.776 6.798 ( -0.113 -0.065 -1.716) 1.721 7.421 ( 1.982 1.144 -11.256) 11.486 7.588 ( 3.136 1.811 1.226) 3.823 7.772 ( -2.864 -1.654 0.587) 3.359 8.255 ( -3.916 -2.261 5.681) 7.261 8.559 ( 6.812 3.933 2.706) 8.319 9.141 ( -8.716 -5.032 0.948) 10.109 9.170 ( 3.992 2.305 -0.558) 4.644 9.514 ( 3.766 2.175 6.385) 7.726 9.652 ( -5.857 -3.381 -1.825) 7.005 9.919 ( -6.123 -3.535 4.865) 8.582 10.441 ( 4.328 2.499 2.049) 5.401 10.697 ( -3.261 -1.883 -3.380) 5.060 10.743 ( 5.411 3.124 3.474) 7.149 10.768 ( 0.873 0.504 -7.428) 7.496 11.373 ( -0.292 -0.168 -1.348) 1.390 11.461 ( 4.804 2.774 4.960) 7.441 11.693 ( -4.837 -2.793 0.396) 5.600 11.709 ( -4.827 -2.787 -2.781) 6.229 11.811 ( -0.004 -0.002 4.897) 4.897 12.006 ( -0.926 -0.535 -1.969) 2.240 12.995 ( 0.754 0.435 -11.200) 11.234 13.098 ( 5.673 3.275 4.767) 8.101 14.355 ( 2.311 1.334 8.244) 8.665 14.362 ( -1.225 -0.707 2.784) 3.123 14.724 ( -5.682 -3.280 0.468) 6.577 15.210 ( -15.906 -9.183 6.116) 19.358 15.390 ( 2.104 1.215 7.206) 7.604 15.568 ( -5.805 -3.351 0.887) 6.761 16.023 ( 3.998 2.308 3.812) 5.987 16.050 ( -4.262 -2.461 -1.122) 5.047 16.570 ( -0.623 -0.360 -4.313) 4.373 16.654 ( 2.474 1.428 4.418) 5.261 16.738 ( 2.382 1.375 -9.740) 10.121 16.790 ( 7.822 4.516 4.009) 9.882 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -19.807 -11.436 2.223) 22.979 1.700 ( -19.654 -11.347 3.469) 22.958 2.167 ( 5.130 2.962 14.467) 15.633 2.182 ( 0.591 0.341 8.418) 8.446 2.961 ( -14.668 -8.469 -8.338) 18.879 3.028 ( -11.960 -6.905 -3.793) 14.321 3.142 ( -0.768 -0.443 -10.054) 10.093 3.224 ( 3.144 1.815 0.755) 3.709 3.397 ( 5.311 3.066 -4.083) 7.368 3.439 ( 5.197 3.001 -1.729) 6.245 3.442 ( 0.336 0.194 -5.016) 5.031 3.494 ( -1.598 -0.923 -2.983) 3.508 3.632 ( 3.734 2.156 -1.921) 4.720 3.663 ( -4.039 -2.332 2.565) 5.322 3.730 ( 2.718 1.569 6.242) 6.987 3.989 ( -1.894 -1.094 1.099) 2.448 4.085 ( 2.896 1.672 8.497) 9.131 4.252 ( 2.692 1.554 8.595) 9.140 4.296 ( -3.248 -1.875 5.153) 6.373 4.680 ( 0.496 0.287 10.312) 10.328 4.956 ( -2.279 -1.316 -9.236) 9.604 4.959 ( 0.876 0.506 -2.918) 3.088 5.052 ( 4.662 2.691 5.404) 7.627 5.053 ( -2.157 -1.245 -0.283) 2.506 5.223 ( 0.666 0.384 -6.110) 6.158 5.361 ( 5.942 3.431 -1.744) 7.079 5.410 ( 1.306 0.754 -2.850) 3.225 5.694 ( 11.139 6.431 -1.724) 12.977 5.990 ( -4.642 -2.680 -3.722) 6.526 6.062 ( 6.239 3.602 10.494) 12.729 6.518 ( 3.073 1.774 -7.792) 8.562 6.758 ( -0.415 -0.240 -4.309) 4.336 7.284 ( -1.441 -0.832 -9.262) 9.410 7.647 ( 1.094 0.632 0.963) 1.589 7.809 ( 5.013 2.894 -1.046) 5.882 8.246 ( -5.033 -2.906 8.718) 10.477 8.724 ( 6.866 3.964 2.359) 8.272 8.958 ( -9.890 -5.710 -0.648) 11.438 9.255 ( 7.098 4.098 -4.103) 9.166 9.510 ( -5.787 -3.341 -2.264) 7.055 9.645 ( 1.247 0.720 6.117) 6.284 9.850 ( -6.480 -3.741 6.109) 9.660 10.556 ( 5.509 3.180 0.083) 6.361 10.596 ( -4.309 -2.488 -0.711) 5.026 10.674 ( -1.363 -0.787 -7.094) 7.266 10.866 ( 3.868 2.233 1.831) 4.828 11.320 ( -2.542 -1.467 -1.527) 3.308 11.513 ( -5.070 -2.927 -6.059) 8.426 11.572 ( -5.528 -3.191 -2.364) 6.806 11.640 ( 6.316 3.647 2.991) 7.883 11.870 ( -2.441 -1.409 4.731) 5.507 12.017 ( 1.749 1.010 0.219) 2.032 12.921 ( 0.514 0.297 -3.412) 3.463 13.279 ( 6.895 3.981 4.046) 8.931 14.244 ( -10.210 -5.895 -1.694) 11.911 14.487 ( 1.341 0.774 5.607) 5.817 14.686 ( -0.846 -0.488 3.167) 3.314 14.943 ( -13.933 -8.044 1.030) 16.121 15.435 ( -9.122 -5.267 1.684) 10.667 15.551 ( 4.476 2.584 7.250) 8.904 15.983 ( -1.190 -0.687 -1.712) 2.195 16.127 ( 1.615 0.933 4.076) 4.482 16.509 ( -1.198 -0.692 -2.682) 3.018 16.619 ( -2.044 -1.180 -9.983) 10.258 16.747 ( 1.879 1.085 3.406) 4.038 16.963 ( 6.395 3.692 1.256) 7.491 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -21.069 -12.164 4.967) 24.830 1.334 ( -21.756 -12.561 5.914) 25.808 2.186 ( -19.887 -11.482 -2.438) 23.093 2.399 ( -13.059 -7.540 2.634) 15.307 2.422 ( 3.126 1.805 10.224) 10.842 2.979 ( 0.207 0.119 2.287) 2.299 3.010 ( 1.393 0.804 -7.926) 8.087 3.266 ( -3.106 -1.793 -7.216) 8.058 3.267 ( 1.719 0.992 -0.715) 2.110 3.449 ( -0.025 -0.014 -0.708) 0.709 3.469 ( -1.530 -0.883 -1.282) 2.183 3.571 ( 4.694 2.710 1.218) 5.555 3.581 ( -1.389 -0.802 -1.302) 2.066 3.685 ( 2.560 1.478 -0.238) 2.966 3.857 ( 0.802 0.463 6.061) 6.131 3.983 ( -1.633 -0.943 2.218) 2.911 4.175 ( 5.273 3.044 1.298) 6.225 4.353 ( 1.855 1.071 3.654) 4.235 4.451 ( 4.694 2.710 1.257) 5.564 4.697 ( -4.690 -2.708 1.670) 5.667 4.703 ( -8.547 -4.935 -8.581) 13.079 4.899 ( -5.953 -3.437 1.613) 7.060 5.082 ( 2.089 1.206 2.718) 3.635 5.148 ( 0.971 0.561 3.471) 3.648 5.172 ( 3.284 1.896 -6.433) 7.467 5.502 ( 9.352 5.399 -2.882) 11.177 5.522 ( 7.795 4.501 1.986) 9.218 5.864 ( -4.663 -2.692 -1.858) 5.696 5.901 ( 11.758 6.789 -4.122) 14.189 6.267 ( 6.069 3.504 0.916) 7.068 6.538 ( 3.779 2.182 -0.657) 4.413 6.696 ( -1.807 -1.044 0.743) 2.216 7.190 ( 0.456 0.263 -3.474) 3.514 7.640 ( -4.202 -2.426 2.879) 5.641 7.902 ( 6.949 4.012 -3.790) 8.874 8.299 ( 0.247 0.143 8.535) 8.540 8.740 ( -9.695 -5.597 -3.493) 11.727 8.879 ( 6.276 3.623 1.419) 7.384 9.275 ( -1.746 -1.008 -6.477) 6.783 9.443 ( 4.389 2.534 -1.411) 5.260 9.653 ( -6.875 -3.969 4.378) 9.066 9.876 ( 1.079 0.623 6.491) 6.610 10.515 ( -4.368 -2.522 -6.538) 8.258 10.516 ( -4.952 -2.859 2.478) 6.231 10.692 ( 6.777 3.913 -0.181) 7.827 10.943 ( 2.264 1.307 1.071) 2.825 11.257 ( -3.354 -1.936 0.990) 3.997 11.356 ( -4.169 -2.407 -3.546) 5.979 11.449 ( -5.266 -3.040 -0.266) 6.086 11.749 ( 0.446 0.257 -2.153) 2.214 11.881 ( 2.492 1.439 3.983) 4.913 12.036 ( 1.031 0.595 -2.408) 2.686 12.913 ( -1.424 -0.822 2.313) 2.838 13.445 ( 6.194 3.576 1.069) 7.231 14.001 ( -11.914 -6.878 0.231) 13.759 14.439 ( -10.741 -6.201 0.679) 12.421 14.729 ( 0.593 0.342 4.048) 4.105 14.816 ( 0.688 0.397 1.677) 1.856 15.280 ( -6.442 -3.719 -0.225) 7.442 15.713 ( 3.629 2.095 5.657) 7.040 15.944 ( -1.388 -0.802 -1.203) 2.004 16.183 ( -0.142 -0.082 2.957) 2.962 16.425 ( -4.320 -2.494 -8.171) 9.573 16.471 ( -2.253 -1.301 -0.394) 2.632 16.799 ( 0.297 0.171 1.309) 1.353 17.073 ( 4.674 2.698 -1.014) 5.491 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -18.959 -10.946 14.506) 26.262 0.935 ( -24.171 -13.955 1.055) 27.930 1.675 ( -31.604 -18.247 25.649) 44.605 2.414 ( 1.082 0.625 4.543) 4.712 2.475 ( -2.777 -1.603 0.789) 3.302 3.022 ( 1.368 0.790 0.886) 1.811 3.091 ( 9.017 5.206 1.914) 10.586 3.184 ( 1.376 0.795 -3.834) 4.150 3.290 ( 2.118 1.223 -1.243) 2.743 3.354 ( -7.003 -4.043 0.853) 8.131 3.391 ( -3.039 -1.755 -2.663) 4.405 3.600 ( 3.297 1.903 -2.705) 4.670 3.648 ( 0.956 0.552 2.206) 2.467 3.771 ( 2.608 1.506 5.565) 6.328 3.898 ( -2.821 -1.629 4.439) 5.506 3.956 ( -4.564 -2.635 3.501) 6.327 4.272 ( 5.788 3.342 -11.760) 13.527 4.348 ( -3.289 -1.899 -4.304) 5.740 4.456 ( 2.380 1.374 -4.082) 4.921 4.533 ( 0.091 0.052 -2.274) 2.277 4.558 ( -4.913 -2.837 -6.025) 8.275 4.904 ( -1.334 -0.770 12.595) 12.689 5.113 ( -3.890 -2.246 -2.437) 5.110 5.161 ( 1.461 0.843 2.423) 2.952 5.234 ( 2.699 1.559 2.574) 4.042 5.615 ( 7.652 4.418 -10.127) 13.440 5.659 ( 3.030 1.749 -1.708) 3.894 5.780 ( -0.387 -0.223 -1.008) 1.103 5.886 ( -0.437 -0.252 -22.737) 22.743 6.326 ( 6.400 3.695 -4.552) 8.679 6.630 ( 2.922 1.687 3.933) 5.182 6.818 ( 4.302 2.484 14.756) 15.570 7.230 ( 3.850 2.223 2.551) 5.126 7.565 ( -7.665 -4.425 4.920) 10.126 7.980 ( 5.653 3.264 -3.907) 7.607 8.447 ( 4.872 2.813 5.425) 7.815 8.502 ( -7.333 -4.233 -7.646) 11.408 8.961 ( -0.172 -0.099 -2.084) 2.094 9.152 ( -0.346 -0.200 -2.241) 2.276 9.517 ( -10.191 -5.884 0.491) 11.778 9.571 ( 8.563 4.944 -1.104) 9.950 9.970 ( 1.386 0.800 2.079) 2.624 10.331 ( -5.914 -3.415 -5.655) 8.867 10.461 ( -5.552 -3.205 5.328) 8.336 10.845 ( 7.660 4.422 0.205) 8.847 10.981 ( 0.878 0.507 -0.098) 1.019 11.218 ( -3.523 -2.034 4.175) 5.829 11.272 ( -2.876 -1.660 0.430) 3.348 11.360 ( -4.885 -2.820 1.795) 5.920 11.743 ( 1.761 1.016 7.369) 7.644 12.002 ( 0.530 0.306 -4.962) 4.999 12.024 ( 6.271 3.621 2.947) 7.818 12.899 ( -3.774 -2.179 3.551) 5.621 13.526 ( 3.643 2.103 -4.299) 6.015 13.853 ( -6.894 -3.980 9.782) 12.612 14.223 ( -9.875 -5.701 1.098) 11.456 14.821 ( 2.604 1.503 7.733) 8.297 14.880 ( 1.965 1.134 0.258) 2.283 15.224 ( 1.810 1.045 0.080) 2.092 15.816 ( 1.054 0.609 3.385) 3.597 15.885 ( -2.955 -1.706 -1.999) 3.955 16.196 ( -1.161 -0.670 1.834) 2.272 16.250 ( -4.383 -2.531 -3.966) 6.430 16.451 ( -1.718 -0.992 2.719) 3.366 16.793 ( -0.670 -0.387 -1.248) 1.468 17.109 ( 1.512 0.873 -4.868) 5.171 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 0.000 -7.063 27.154) 28.058 1.814 ( 0.000 3.894 25.259) 25.558 2.494 ( 0.000 -7.868 1.537) 8.017 2.688 ( 0.000 1.926 5.970) 6.273 2.800 ( -0.000 -7.413 -16.217) 17.832 2.974 ( -0.000 6.619 6.121) 9.015 3.098 ( -0.000 -0.610 -1.044) 1.209 3.216 ( -0.000 -1.287 -3.487) 3.717 3.226 ( 0.000 6.213 18.797) 19.797 3.342 ( 0.000 -2.572 3.668) 4.480 3.355 ( -0.000 10.875 -3.649) 11.471 3.436 ( -0.000 0.471 -4.260) 4.286 3.562 ( 0.000 -6.058 -5.246) 8.014 3.734 ( -0.000 -0.091 -0.520) 0.528 3.980 ( -0.000 8.978 2.113) 9.224 4.015 ( 0.000 1.386 3.253) 3.536 4.111 ( 0.000 4.107 7.042) 8.152 4.178 ( 0.000 -1.967 2.655) 3.304 4.437 ( 0.000 -7.515 -2.115) 7.807 4.566 ( 0.000 -8.517 -1.974) 8.742 4.837 ( 0.000 -1.498 16.285) 16.354 4.849 ( -0.000 8.808 -2.431) 9.138 4.896 ( -0.000 1.582 -4.224) 4.511 4.997 ( -0.000 0.105 -7.341) 7.342 5.172 ( -0.000 5.870 -2.741) 6.478 5.395 ( -0.000 2.942 -6.339) 6.988 5.552 ( -0.000 -4.712 -7.292) 8.682 5.579 ( -0.000 -3.300 -7.074) 7.806 5.722 ( 0.000 1.369 13.309) 13.380 6.172 ( -0.000 -2.459 -6.670) 7.109 6.597 ( -0.000 -0.648 -17.032) 17.044 6.800 ( -0.000 -0.839 -1.463) 1.686 7.347 ( -0.000 -3.005 -5.433) 6.209 7.555 ( -0.000 10.828 -1.325) 10.908 7.874 ( 0.000 -11.177 -2.948) 11.559 8.297 ( -0.000 13.211 -2.382) 13.424 8.432 ( 0.000 -0.604 9.067) 9.087 9.117 ( 0.000 -11.228 5.333) 12.431 9.289 ( 0.000 -5.117 0.758) 5.173 9.469 ( -0.000 10.887 6.561) 12.711 9.740 ( 0.000 -10.355 -0.266) 10.359 10.020 ( -0.000 7.061 1.684) 7.259 10.381 ( 0.000 -5.760 3.195) 6.587 10.632 ( -0.000 8.409 3.674) 9.177 10.679 ( -0.000 -4.764 -7.569) 8.944 10.812 ( -0.000 6.485 -4.627) 7.967 11.378 ( 0.000 0.896 2.312) 2.480 11.387 ( 0.000 1.448 4.754) 4.969 11.766 ( 0.000 -3.364 6.030) 6.905 11.795 ( 0.000 -1.275 5.967) 6.101 11.808 ( -0.000 -2.388 -5.239) 5.758 12.021 ( -0.000 -2.418 -8.335) 8.679 12.979 ( -0.000 1.959 -13.022) 13.168 13.006 ( 0.000 3.471 4.464) 5.655 14.340 ( 0.000 0.853 7.954) 8.000 14.350 ( 0.000 0.494 8.857) 8.871 14.852 ( 0.000 -0.768 1.048) 1.299 15.350 ( 0.000 -9.014 5.547) 10.584 15.525 ( 0.000 -9.488 8.320) 12.620 15.669 ( -0.000 4.592 -2.839) 5.399 15.901 ( -0.000 6.163 4.045) 7.371 16.319 ( 0.000 -6.090 2.449) 6.564 16.398 ( 0.000 -4.563 0.117) 4.564 16.584 ( -0.000 0.840 -5.200) 5.267 16.634 ( 0.000 1.525 3.422) 3.746 16.731 ( -0.000 11.555 -3.723) 12.140 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( -0.471 -8.774 21.963) 23.655 2.101 ( -1.427 -1.062 17.423) 17.514 2.288 ( -16.696 -3.036 5.114) 17.723 2.410 ( -15.356 -5.637 -4.687) 17.016 2.916 ( 10.729 -5.124 -1.562) 11.992 3.090 ( 7.607 -2.537 -1.942) 8.251 3.112 ( 0.430 -3.038 -5.647) 6.427 3.137 ( 4.563 2.875 -0.852) 5.460 3.247 ( 1.669 -3.886 -0.049) 4.229 3.380 ( 0.877 5.379 -5.919) 8.046 3.404 ( -0.644 8.839 -0.662) 8.887 3.495 ( 2.504 -1.769 -1.771) 3.541 3.705 ( -2.050 1.025 -1.421) 2.697 3.744 ( 6.235 11.816 15.773) 20.671 3.897 ( -14.757 -6.307 0.048) 16.048 3.950 ( -7.037 5.723 1.586) 9.208 4.157 ( -6.841 2.721 3.274) 8.058 4.329 ( 5.733 -4.443 -0.893) 7.308 4.399 ( -2.941 -6.210 1.571) 7.048 4.474 ( 6.131 3.443 5.465) 8.906 4.860 ( 2.319 1.894 -3.638) 4.712 4.869 ( 2.184 1.668 -4.321) 5.121 4.987 ( 5.258 3.037 -5.073) 7.912 5.027 ( -1.212 -0.910 13.760) 13.843 5.230 ( 4.575 5.522 -0.892) 7.226 5.350 ( -2.882 -1.946 -5.880) 6.832 5.407 ( -1.028 -5.346 -7.420) 9.203 5.472 ( 2.226 4.914 -6.731) 8.626 5.898 ( 3.288 0.184 10.293) 10.807 6.065 ( -0.551 -2.053 -6.832) 7.155 6.434 ( 1.999 0.181 -10.482) 10.673 6.766 ( -0.095 -1.105 -2.481) 2.718 7.265 ( 1.701 -3.161 -6.244) 7.202 7.635 ( -0.831 9.643 -0.543) 9.694 7.755 ( -0.401 -5.591 -1.634) 5.839 8.379 ( -2.232 9.659 1.233) 9.990 8.554 ( 4.037 0.853 5.749) 7.076 9.087 ( 1.992 -10.545 2.175) 10.950 9.214 ( -4.821 -5.326 1.362) 7.312 9.617 ( -2.081 -9.771 -1.146) 10.056 9.638 ( -0.413 8.055 6.427) 10.313 10.061 ( -4.701 4.886 1.891) 7.040 10.388 ( 3.729 -3.787 0.756) 5.368 10.561 ( 2.167 -6.559 -6.343) 9.378 10.751 ( 1.585 8.120 0.075) 8.273 10.814 ( -1.981 8.238 -2.000) 8.706 11.383 ( -1.673 -0.980 0.577) 2.023 11.480 ( 2.981 1.787 4.219) 5.466 11.667 ( -3.578 -5.451 -3.716) 7.505 11.710 ( -2.639 -2.505 -3.639) 5.146 11.915 ( -0.378 -1.266 3.090) 3.361 11.945 ( 2.131 -0.012 -0.534) 2.197 12.895 ( 0.801 2.572 -4.646) 5.371 13.114 ( 3.353 3.615 4.065) 6.390 14.431 ( -1.046 -1.234 6.339) 6.542 14.453 ( -0.453 0.173 8.161) 8.175 14.812 ( -6.383 -2.085 2.807) 7.278 15.353 ( -4.221 -9.522 1.311) 10.498 15.420 ( -1.861 -6.050 4.753) 7.916 15.686 ( -5.377 2.450 3.615) 6.927 16.047 ( 3.342 3.629 6.097) 7.843 16.126 ( -10.199 -2.328 -1.411) 10.556 16.496 ( 9.680 -4.040 -4.303) 11.338 16.537 ( 0.302 0.919 -4.024) 4.139 16.699 ( 2.221 2.466 1.731) 3.743 16.795 ( 2.183 7.561 -1.155) 7.954 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( -18.659 -11.689 5.584) 22.716 1.989 ( -20.110 -7.165 3.574) 21.646 2.222 ( 0.733 -5.271 13.725) 14.721 2.452 ( -3.350 6.965 16.180) 17.931 2.866 ( 4.394 -12.070 -1.759) 12.964 2.930 ( -0.989 -9.658 -11.631) 15.150 3.155 ( -3.812 -0.325 -7.151) 8.110 3.232 ( 1.535 2.698 1.602) 3.493 3.271 ( 1.254 -0.922 -1.309) 2.033 3.421 ( 5.334 9.930 -1.535) 11.376 3.436 ( -0.867 -1.878 2.642) 3.356 3.503 ( -0.746 3.057 -2.433) 3.978 3.593 ( -6.602 -0.392 -2.628) 7.117 3.704 ( -0.893 -0.248 0.763) 1.200 3.809 ( -5.119 3.308 0.592) 6.123 4.073 ( -7.804 1.205 0.841) 7.942 4.162 ( 4.351 8.168 3.706) 9.969 4.305 ( -1.548 -3.937 3.663) 5.596 4.347 ( 2.504 -3.825 4.523) 6.431 4.743 ( 2.809 7.592 2.505) 8.473 4.853 ( 2.266 0.346 -7.116) 7.476 4.906 ( 9.218 0.538 0.444) 9.244 4.992 ( 1.431 -2.118 -2.884) 3.854 5.080 ( -4.160 -2.512 -0.367) 4.873 5.194 ( -1.655 -4.144 -1.778) 4.803 5.271 ( 1.872 -1.529 -4.188) 4.835 5.391 ( 6.044 9.281 0.492) 11.086 5.559 ( 7.096 7.687 -3.690) 11.093 5.960 ( -0.786 -0.978 -4.244) 4.426 6.067 ( 6.132 -0.249 2.875) 6.777 6.416 ( 3.962 0.635 -0.849) 4.101 6.729 ( -0.446 -1.043 -0.630) 1.297 7.195 ( 0.212 -2.333 -3.338) 4.078 7.653 ( 2.020 -1.700 -0.574) 2.702 7.761 ( -0.025 5.117 0.190) 5.121 8.419 ( -4.511 7.140 2.133) 8.711 8.697 ( 5.828 2.480 3.329) 7.155 8.992 ( -4.113 -7.960 -3.638) 9.670 9.160 ( 0.891 -3.401 2.450) 4.285 9.468 ( -2.180 -10.967 -1.880) 11.338 9.774 ( -2.019 6.622 6.749) 9.668 10.023 ( -7.973 3.758 2.196) 9.084 10.413 ( 5.698 -7.607 -2.894) 9.935 10.503 ( 4.808 -3.293 -2.512) 6.346 10.761 ( -5.566 8.818 -2.703) 10.772 10.887 ( 1.634 6.125 1.393) 6.490 11.340 ( -2.674 -3.119 1.208) 4.282 11.506 ( -4.922 -2.576 -2.633) 6.148 11.573 ( -0.967 -2.544 -0.831) 2.845 11.642 ( 1.425 2.706 1.209) 3.288 11.898 ( 0.463 -2.481 -2.234) 3.371 11.976 ( 1.782 1.543 -2.166) 3.202 12.922 ( 0.506 1.017 3.717) 3.887 13.252 ( 5.789 2.889 2.424) 6.909 14.373 ( -10.828 -4.805 3.539) 12.363 14.547 ( 0.885 -0.769 6.367) 6.474 14.760 ( -3.531 -1.958 4.711) 6.204 15.081 ( -14.221 -8.320 -1.991) 16.596 15.538 ( 5.296 -1.607 3.454) 6.524 15.578 ( -9.659 -3.721 2.006) 10.544 16.002 ( -3.762 1.035 -1.043) 4.039 16.183 ( 1.202 2.624 5.322) 6.055 16.477 ( 1.785 -2.245 -7.108) 7.665 16.509 ( -0.402 0.313 -1.426) 1.515 16.773 ( 1.873 2.547 1.242) 3.397 16.895 ( 6.060 3.507 -1.085) 7.085 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -20.622 -10.194 9.395) 24.848 1.665 ( -24.033 -7.981 5.260) 25.864 2.316 ( 1.718 -7.716 7.129) 10.645 2.549 ( -13.736 -3.984 7.764) 16.274 2.701 ( -13.625 -0.882 4.171) 14.277 2.800 ( 6.505 -6.231 -8.208) 12.186 2.982 ( 0.689 -4.229 8.313) 9.353 3.255 ( -1.888 1.342 -3.007) 3.795 3.311 ( -8.986 3.630 -1.999) 9.896 3.361 ( 7.919 0.739 0.089) 7.953 3.454 ( -1.424 2.213 -4.995) 5.646 3.581 ( 4.892 7.765 0.439) 9.188 3.646 ( -6.048 -0.410 0.642) 6.095 3.674 ( 4.488 1.435 3.322) 5.765 3.849 ( 5.267 0.076 0.760) 5.322 4.014 ( -1.962 -1.539 2.193) 3.321 4.174 ( -2.669 2.912 -3.514) 5.287 4.315 ( 2.248 -5.742 0.055) 6.167 4.429 ( 1.516 0.037 -1.524) 2.150 4.685 ( -5.845 -0.675 -5.652) 8.159 4.758 ( -5.631 2.119 -7.156) 9.349 4.918 ( 1.053 0.206 -4.494) 4.621 5.018 ( 5.323 -2.491 1.328) 6.025 5.115 ( 3.599 -0.789 8.003) 8.811 5.209 ( 2.099 1.576 0.842) 2.756 5.331 ( 8.113 1.605 -0.710) 8.301 5.534 ( 2.401 10.326 -1.768) 10.748 5.682 ( 10.859 2.808 -8.308) 13.958 5.888 ( -3.548 0.951 -2.803) 4.621 6.138 ( 6.620 -0.674 -5.808) 8.833 6.520 ( 4.163 1.208 5.503) 7.006 6.751 ( 1.118 -0.197 5.194) 5.317 7.171 ( 0.084 0.171 1.618) 1.629 7.696 ( 8.504 -1.823 -2.872) 9.159 7.786 ( -4.759 1.017 4.617) 6.708 8.433 ( -2.681 7.136 -0.708) 7.656 8.762 ( -8.101 -6.412 -3.626) 10.949 8.858 ( 5.353 2.761 1.320) 6.166 9.186 ( 1.233 -1.671 -1.946) 2.846 9.357 ( 2.630 -7.010 -0.275) 7.493 9.809 ( -8.100 0.858 3.731) 8.959 9.981 ( -4.140 3.771 2.192) 6.014 10.363 ( 2.622 -8.922 -2.183) 9.552 10.576 ( 8.761 -0.106 -1.501) 8.889 10.709 ( -8.135 6.486 0.945) 10.447 10.965 ( 0.992 3.830 0.868) 4.051 11.297 ( -2.724 -3.839 3.802) 6.051 11.408 ( -5.067 0.606 0.725) 5.154 11.497 ( -4.052 -1.601 0.340) 4.370 11.729 ( 2.414 2.853 -0.966) 3.860 11.857 ( 2.505 -2.166 -1.195) 3.520 11.973 ( 2.079 1.491 -5.428) 6.001 12.981 ( -1.487 -1.016 6.025) 6.288 13.371 ( 6.144 1.494 -1.317) 6.459 14.186 ( -13.970 -4.772 5.710) 15.828 14.584 ( -7.619 -1.512 3.596) 8.560 14.701 ( -2.530 -9.003 1.564) 9.482 14.905 ( -0.889 2.647 1.577) 3.207 15.334 ( -11.296 -6.253 -1.557) 13.005 15.695 ( 7.713 -1.450 1.828) 8.058 15.960 ( -3.105 0.734 -0.125) 3.193 16.243 ( -0.431 0.485 0.223) 0.686 16.385 ( -3.642 1.652 -2.606) 4.773 16.499 ( -1.086 -0.347 1.734) 2.075 16.810 ( -0.092 0.698 -0.024) 0.704 16.991 ( 6.049 2.206 -2.434) 6.883 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -25.784 -7.969 4.090) 27.296 1.308 ( -18.223 -8.064 16.458) 25.846 2.333 ( -0.888 -9.472 5.057) 10.774 2.423 ( -20.462 -2.820 27.080) 34.059 2.519 ( -0.515 -5.534 -3.059) 6.344 2.943 ( 7.540 0.469 4.553) 8.820 3.095 ( 1.672 -0.781 2.598) 3.186 3.162 ( -3.360 7.988 -0.536) 8.683 3.283 ( -0.371 5.050 -2.036) 5.458 3.370 ( -2.155 1.529 -5.601) 6.193 3.442 ( -1.874 2.358 -1.232) 3.254 3.554 ( -0.649 -0.675 0.696) 1.166 3.685 ( -0.256 1.477 1.273) 1.966 3.798 ( 4.261 0.642 3.371) 5.472 3.901 ( 1.414 -8.379 2.492) 8.855 4.030 ( 1.171 -1.512 3.447) 3.942 4.081 ( -0.852 3.099 -12.286) 12.699 4.268 ( 2.314 -6.457 -4.342) 8.118 4.380 ( 3.050 -1.433 -3.135) 4.602 4.518 ( -3.643 -0.837 -10.009) 10.684 4.609 ( -9.144 4.820 1.062) 10.391 5.006 ( 3.298 1.899 6.145) 7.228 5.071 ( 2.485 -3.470 0.588) 4.308 5.203 ( 1.409 -2.945 0.223) 3.272 5.266 ( -1.309 3.995 5.411) 6.852 5.416 ( 4.125 4.361 -8.803) 10.655 5.614 ( 3.292 1.868 -3.378) 5.073 5.647 ( 4.192 1.644 -13.017) 13.774 5.798 ( -4.632 1.559 -3.407) 5.958 6.186 ( 8.262 1.386 -3.804) 9.200 6.660 ( 2.935 1.204 6.356) 7.103 6.859 ( 4.668 0.607 2.810) 5.482 7.253 ( 2.578 3.135 5.937) 7.192 7.740 ( -8.381 -3.623 6.009) 10.930 7.789 ( 9.913 1.146 -4.826) 11.085 8.405 ( -0.079 -6.401 -6.557) 9.163 8.561 ( -7.931 4.057 -0.452) 8.920 8.993 ( 3.537 5.248 1.410) 6.484 9.093 ( -2.207 -3.174 -2.463) 4.584 9.454 ( 10.149 1.655 0.449) 10.293 9.660 ( -12.355 -3.521 0.726) 12.867 9.986 ( -0.466 -3.300 1.802) 3.789 10.306 ( -1.462 -1.772 -0.237) 2.310 10.636 ( -5.675 2.013 2.999) 6.726 10.720 ( 6.753 1.113 -1.004) 6.918 10.993 ( -0.289 0.548 -0.446) 0.764 11.293 ( -2.944 -2.006 6.213) 7.162 11.376 ( -4.913 1.910 3.951) 6.588 11.439 ( -4.866 -0.856 2.110) 5.373 11.766 ( 3.552 1.653 0.329) 3.931 11.892 ( 4.721 -0.598 -4.325) 6.430 11.971 ( 4.930 1.905 -2.347) 5.783 12.993 ( -4.133 -1.965 4.995) 6.774 13.406 ( 4.083 -0.107 -6.941) 8.054 14.077 ( -9.177 -1.970 10.794) 14.304 14.383 ( -13.348 -2.055 1.241) 13.562 14.730 ( 6.872 -6.343 3.238) 9.897 15.018 ( 3.990 6.906 3.300) 8.632 15.139 ( -4.136 -7.894 0.094) 8.913 15.762 ( 5.158 -6.337 -2.061) 8.427 15.922 ( -3.604 2.094 1.178) 4.332 16.181 ( -0.915 -3.699 -3.430) 5.127 16.376 ( -5.786 9.023 3.742) 11.353 16.516 ( -1.575 -0.061 4.501) 4.769 16.782 ( -1.559 -0.731 -2.114) 2.726 17.033 ( 2.580 0.901 -4.449) 5.221 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( 0.000 -9.374 17.929) 20.231 2.175 ( 0.000 -11.023 5.296) 12.229 2.494 ( 0.000 -2.504 7.809) 8.201 2.564 ( 0.000 -1.461 6.624) 6.783 2.745 ( 0.000 -7.886 1.274) 7.988 2.941 ( -0.000 -2.320 -3.786) 4.440 3.002 ( -0.000 -4.242 -7.526) 8.639 3.123 ( 0.000 -1.717 3.007) 3.463 3.200 ( -0.000 2.399 -1.619) 2.894 3.299 ( -0.000 -0.467 -5.124) 5.145 3.498 ( -0.000 4.281 -0.777) 4.351 3.512 ( -0.000 12.967 -0.226) 12.969 3.702 ( -0.000 0.882 -1.478) 1.721 3.969 ( -0.000 12.479 8.739) 15.235 3.981 ( 0.000 -5.478 -0.380) 5.491 4.048 ( -0.000 3.569 -3.871) 5.265 4.184 ( 0.000 -7.240 -2.580) 7.686 4.357 ( 0.000 -3.359 3.973) 5.202 4.370 ( -0.000 2.785 2.640) 3.838 4.472 ( -0.000 6.212 4.830) 7.869 4.780 ( -0.000 0.676 -4.476) 4.527 4.871 ( -0.000 3.483 -6.298) 7.197 4.908 ( -0.000 4.003 -1.409) 4.243 5.158 ( 0.000 -3.235 7.510) 8.177 5.169 ( -0.000 -0.522 -2.323) 2.381 5.262 ( -0.000 -5.813 -8.724) 10.484 5.301 ( -0.000 -2.451 -5.653) 6.162 5.491 ( -0.000 13.593 -1.072) 13.635 5.953 ( 0.000 -2.922 4.647) 5.489 5.971 ( -0.000 -0.449 -5.520) 5.539 6.348 ( 0.000 -0.340 -0.293) 0.448 6.733 ( 0.000 -1.224 -1.160) 1.687 7.179 ( 0.000 -2.286 -2.069) 3.083 7.666 ( 0.000 -5.642 -3.476) 6.627 7.753 ( -0.000 12.333 1.513) 12.426 8.486 ( -0.000 15.998 -5.582) 16.943 8.582 ( 0.000 -4.811 6.969) 8.468 9.003 ( 0.000 -11.745 2.206) 11.951 9.228 ( 0.000 -6.853 3.909) 7.889 9.509 ( 0.000 -11.937 -2.237) 12.145 9.806 ( -0.000 9.401 6.590) 11.481 10.160 ( -0.000 5.837 0.762) 5.887 10.305 ( 0.000 -6.269 -2.368) 6.701 10.427 ( 0.000 -4.670 -4.237) 6.306 10.817 ( -0.000 9.710 -0.674) 9.733 10.878 ( -0.000 8.354 -1.818) 8.550 11.395 ( 0.000 -3.634 1.884) 4.093 11.510 ( 0.000 0.799 2.886) 2.994 11.626 ( 0.000 -5.198 -1.501) 5.411 11.672 ( -0.000 -1.181 -2.231) 2.524 11.832 ( -0.000 -0.331 -5.159) 5.169 11.973 ( -0.000 0.967 -1.752) 2.001 12.909 ( 0.000 1.678 4.293) 4.610 13.159 ( 0.000 2.490 3.054) 3.941 14.504 ( 0.000 -3.221 6.896) 7.611 14.544 ( 0.000 -2.587 7.488) 7.922 14.905 ( 0.000 -1.615 4.253) 4.550 15.297 ( 0.000 -5.713 -0.245) 5.719 15.394 ( 0.000 -8.833 -1.469) 8.954 15.804 ( 0.000 0.745 5.004) 5.059 16.132 ( 0.000 2.557 5.153) 5.752 16.241 ( -0.000 0.756 -6.987) 7.028 16.249 ( 0.000 -3.529 -0.527) 3.568 16.527 ( -0.000 1.005 -0.032) 1.006 16.708 ( -0.000 1.833 0.066) 1.835 16.819 ( -0.000 6.267 -1.903) 6.550 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -12.218 -10.652 7.960) 18.058 2.165 ( -3.123 -11.394 8.213) 14.388 2.408 ( -12.949 -4.515 7.376) 15.571 2.584 ( 0.993 -6.879 -3.227) 7.663 2.703 ( 1.907 -9.717 3.226) 10.415 2.887 ( -6.726 0.662 3.670) 7.691 3.014 ( 8.460 0.777 0.619) 8.518 3.234 ( 6.742 1.440 -2.341) 7.281 3.242 ( 2.418 0.707 -1.116) 2.756 3.276 ( 8.570 2.330 -0.191) 8.883 3.501 ( 0.121 2.194 -3.532) 4.160 3.558 ( -7.079 6.894 -0.270) 9.885 3.722 ( -0.121 4.432 1.508) 4.683 3.807 ( -14.072 -0.416 1.511) 14.159 3.924 ( -8.527 1.777 -3.256) 9.299 4.128 ( 6.228 4.552 -5.142) 9.271 4.175 ( 0.560 -3.473 -1.379) 3.778 4.291 ( -2.697 -3.401 2.480) 4.999 4.358 ( -2.194 -1.775 1.644) 3.266 4.728 ( 6.723 4.114 -0.431) 7.893 4.758 ( 4.022 0.010 -6.210) 7.399 4.811 ( 2.011 7.393 -4.060) 8.671 4.951 ( 0.073 4.073 -0.036) 4.073 5.096 ( -0.649 -3.219 -5.646) 6.531 5.126 ( -1.505 -4.165 0.942) 4.528 5.193 ( 3.057 -3.571 1.022) 4.810 5.326 ( 7.278 4.789 -1.248) 8.801 5.587 ( -0.512 11.877 -2.531) 12.154 5.928 ( -0.032 -0.066 -0.936) 0.939 5.975 ( 3.423 -3.499 -1.734) 5.192 6.416 ( 2.197 0.168 8.044) 8.340 6.727 ( 0.517 -0.465 1.106) 1.307 7.172 ( 0.354 -0.659 2.410) 2.524 7.575 ( -0.294 -2.033 -4.914) 5.326 7.878 ( -1.134 8.319 5.021) 9.783 8.499 ( -1.123 8.636 -7.991) 11.820 8.652 ( 5.386 -1.987 2.575) 6.292 8.930 ( -1.893 -6.147 -0.070) 6.432 9.200 ( -2.743 -7.348 5.585) 9.629 9.378 ( -1.504 -9.333 -1.871) 9.637 9.934 ( -1.496 5.429 4.766) 7.378 10.169 ( -4.857 3.743 -0.388) 6.144 10.245 ( 3.485 -5.881 -1.617) 7.025 10.388 ( 3.012 -1.646 -1.897) 3.922 10.875 ( -2.464 9.221 -1.132) 9.611 10.919 ( 1.254 5.476 -1.939) 5.944 11.378 ( -2.205 -4.323 4.702) 6.758 11.539 ( -1.694 -0.886 0.224) 1.925 11.553 ( -0.633 -2.074 -0.553) 2.237 11.654 ( 0.123 0.993 0.109) 1.006 11.810 ( 2.515 0.359 -3.498) 4.323 11.922 ( 0.449 1.188 -7.353) 7.461 12.997 ( -0.002 -0.394 8.077) 8.086 13.222 ( 3.027 0.697 1.061) 3.283 14.520 ( -4.972 -5.383 6.788) 9.989 14.586 ( 0.251 -5.072 4.896) 7.054 14.858 ( -6.612 -3.700 2.893) 8.110 15.159 ( -9.590 -5.436 -4.552) 11.926 15.400 ( 10.146 -3.880 -0.088) 10.863 15.748 ( -12.436 -2.524 0.743) 12.711 16.065 ( -3.448 1.774 -2.513) 4.621 16.194 ( 1.587 -1.577 -1.219) 2.548 16.369 ( 6.457 1.187 1.819) 6.813 16.539 ( -1.984 1.666 1.728) 3.114 16.744 ( 3.968 1.298 -0.848) 4.260 16.856 ( 1.358 4.344 -1.508) 4.794 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.849 ( -16.733 -9.418 9.617) 21.475 2.019 ( -20.889 -7.128 5.852) 22.834 2.224 ( -0.764 -15.453 -0.885) 15.497 2.429 ( 3.445 -11.239 -11.873) 16.708 2.775 ( 2.165 0.225 10.009) 10.243 2.915 ( -3.413 4.141 6.068) 8.100 3.129 ( -2.071 3.243 5.041) 6.342 3.242 ( 4.319 1.213 0.468) 4.510 3.319 ( 2.877 2.759 0.703) 4.048 3.417 ( -3.855 -1.038 0.114) 3.994 3.462 ( -0.601 2.292 -4.510) 5.095 3.541 ( 8.244 0.988 2.289) 8.613 3.653 ( -9.378 7.231 -0.013) 11.842 3.789 ( -3.689 0.450 6.356) 7.363 3.813 ( -2.382 1.589 -4.948) 5.716 4.078 ( -3.767 -2.124 -2.941) 5.230 4.122 ( 1.631 -0.730 -6.831) 7.061 4.241 ( -0.341 -7.148 -1.079) 7.237 4.325 ( 1.051 -6.275 -2.080) 6.694 4.586 ( -1.314 -3.320 -13.705) 14.163 4.813 ( 0.823 6.675 2.164) 7.065 4.937 ( -2.875 6.410 -0.116) 7.027 4.952 ( 3.897 3.994 -0.335) 5.590 5.079 ( 7.362 -0.397 -3.769) 8.280 5.186 ( 0.533 -0.682 7.434) 7.484 5.305 ( 7.517 1.119 6.753) 10.167 5.444 ( 7.282 2.476 -6.462) 10.046 5.594 ( -2.377 6.896 -5.279) 9.004 5.928 ( -1.501 2.997 -0.862) 3.461 5.963 ( 5.132 -3.427 -3.625) 7.156 6.575 ( 2.506 1.295 9.814) 10.211 6.765 ( 2.095 0.492 1.187) 2.458 7.235 ( -0.088 2.064 6.585) 6.901 7.520 ( 3.704 0.289 -6.626) 7.597 7.970 ( -4.173 1.703 9.405) 10.429 8.407 ( -0.842 -0.099 -11.340) 11.372 8.761 ( 8.421 -2.354 0.839) 8.784 8.832 ( -7.185 2.151 -1.321) 7.615 9.192 ( 0.731 -3.023 3.813) 4.921 9.271 ( -1.834 -4.725 -1.168) 5.201 9.949 ( -3.799 -2.992 2.730) 5.553 10.068 ( -6.441 -1.900 -3.118) 7.404 10.287 ( 2.051 1.553 3.392) 4.257 10.429 ( 6.466 0.712 -2.646) 7.023 10.876 ( -5.305 5.512 1.020) 7.718 10.955 ( 2.764 1.170 -2.299) 3.781 11.391 ( -3.180 -1.206 7.841) 8.547 11.494 ( -3.056 0.421 1.587) 3.469 11.546 ( -1.114 0.337 0.829) 1.429 11.674 ( 2.729 -0.652 -2.821) 3.978 11.791 ( 0.667 0.324 -2.841) 2.936 11.872 ( 3.010 1.978 -6.722) 7.626 13.076 ( -1.543 -1.364 7.642) 7.914 13.270 ( 4.277 -1.134 -2.540) 5.102 14.429 ( -11.875 -4.406 7.401) 14.670 14.590 ( 2.646 -7.759 1.197) 8.284 14.776 ( -5.277 -4.525 1.791) 7.178 14.909 ( -7.760 -2.788 -4.624) 9.454 15.494 ( -8.952 -1.054 -0.720) 9.042 15.528 ( 4.113 -4.597 -1.679) 6.393 16.033 ( -3.515 1.220 1.530) 4.022 16.160 ( 2.489 -2.998 -5.136) 6.447 16.488 ( 2.058 3.013 4.243) 5.596 16.537 ( -2.804 2.468 1.465) 4.013 16.807 ( 2.338 0.480 0.398) 2.420 16.892 ( 3.678 2.294 -2.885) 5.207 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( -22.559 -5.986 5.129) 23.897 1.693 ( -15.555 -8.384 12.038) 21.381 2.141 ( 3.867 -11.962 -2.954) 12.914 2.264 ( 8.149 -13.019 -8.427) 17.519 2.959 ( 3.661 4.434 7.531) 9.476 2.986 ( -2.985 4.868 8.376) 10.138 3.170 ( -5.133 2.878 6.629) 8.864 3.310 ( -0.031 5.341 -4.997) 7.314 3.324 ( -7.176 3.030 5.703) 9.654 3.395 ( -1.290 3.506 -1.465) 4.013 3.450 ( 0.609 4.062 4.201) 5.875 3.597 ( -5.618 3.029 -1.011) 6.462 3.675 ( 7.365 -3.534 -7.049) 10.790 3.697 ( -0.150 -2.156 -0.278) 2.179 3.850 ( 0.721 -5.558 5.255) 7.683 3.949 ( -0.708 -1.802 -9.890) 10.078 4.091 ( 1.102 -3.440 3.408) 4.966 4.120 ( -0.270 -8.462 -4.107) 9.410 4.289 ( 0.371 -3.836 2.985) 4.874 4.391 ( 0.198 -2.712 -10.967) 11.299 4.848 ( -8.582 8.408 4.080) 12.689 5.010 ( 2.641 1.250 -2.910) 4.124 5.064 ( 4.522 5.789 7.268) 10.334 5.144 ( 3.518 0.931 -3.745) 5.222 5.268 ( 2.408 0.378 2.367) 3.397 5.393 ( 4.898 -3.457 -9.725) 11.424 5.465 ( -3.102 4.364 3.825) 6.580 5.574 ( 4.182 3.134 -3.449) 6.262 5.878 ( -7.020 4.385 -1.531) 8.417 6.025 ( 8.783 -1.416 -1.637) 9.046 6.718 ( 1.354 1.641 6.493) 6.832 6.797 ( 2.761 0.712 -3.754) 4.714 7.356 ( -0.416 6.156 7.225) 9.501 7.541 ( 9.816 1.093 -7.119) 12.175 7.986 ( -10.987 -2.173 8.860) 14.281 8.225 ( 2.005 -9.977 -8.663) 13.365 8.723 ( -9.009 5.794 -1.091) 10.767 8.889 ( 9.516 -3.570 1.157) 10.230 9.180 ( -5.923 6.909 -1.024) 9.157 9.318 ( 10.269 0.088 0.971) 10.315 9.817 ( -12.213 -4.327 0.290) 12.960 9.940 ( 0.304 -10.761 0.342) 10.771 10.369 ( -1.680 6.721 3.075) 7.580 10.520 ( 9.502 1.298 -3.614) 10.249 10.844 ( -6.732 1.739 3.380) 7.731 10.959 ( 1.890 -2.874 -1.806) 3.884 11.432 ( -4.146 0.728 7.625) 8.710 11.493 ( -1.788 0.457 3.216) 3.708 11.530 ( -4.528 1.473 0.314) 4.772 11.650 ( 5.414 -2.466 -5.545) 8.132 11.819 ( 2.468 2.551 0.265) 3.559 11.870 ( 4.243 1.398 -4.116) 6.075 13.109 ( -4.057 -0.691 6.300) 7.525 13.253 ( 3.133 -2.316 -7.379) 8.344 14.326 ( -10.240 -1.655 8.295) 13.282 14.508 ( -3.372 -7.175 -4.587) 9.159 14.674 ( -4.462 0.423 3.365) 5.605 14.863 ( 8.813 -8.268 -0.791) 12.110 15.325 ( -11.570 3.459 3.612) 12.605 15.565 ( 7.724 -8.398 -3.530) 11.944 16.015 ( -3.524 1.543 2.546) 4.613 16.107 ( 1.145 -3.123 -3.502) 4.830 16.542 ( -2.661 5.401 1.497) 6.204 16.583 ( 1.503 1.776 2.929) 3.741 16.808 ( -3.916 1.473 1.173) 4.345 16.928 ( 4.787 -0.416 -4.270) 6.428 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 0.000 -21.506 -1.516) 21.559 2.136 ( 0.000 -10.534 0.728) 10.559 2.472 ( 0.000 -7.827 -1.942) 8.064 2.649 ( 0.000 -2.010 13.755) 13.901 2.714 ( 0.000 -3.737 7.962) 8.795 2.861 ( -0.000 1.357 -5.664) 5.824 3.085 ( 0.000 -0.572 0.741) 0.936 3.122 ( 0.000 1.692 9.446) 9.596 3.230 ( -0.000 0.849 -1.676) 1.879 3.255 ( -0.000 3.382 0.266) 3.392 3.468 ( -0.000 3.219 -4.006) 5.139 3.685 ( -0.000 7.347 -2.086) 7.637 3.757 ( -0.000 2.871 1.198) 3.111 3.868 ( -0.000 -3.103 -9.885) 10.361 3.954 ( -0.000 -1.861 -11.704) 11.851 4.022 ( -0.000 5.102 -2.573) 5.714 4.100 ( 0.000 -2.912 4.539) 5.393 4.310 ( 0.000 -7.072 3.112) 7.726 4.369 ( -0.000 -2.107 -3.168) 3.805 4.625 ( 0.000 -6.549 -6.697) 9.367 4.725 ( -0.000 2.362 -4.665) 5.229 4.811 ( -0.000 15.852 0.010) 15.852 4.972 ( -0.000 2.613 0.684) 2.701 5.058 ( -0.000 -0.701 -0.891) 1.134 5.118 ( 0.000 -1.091 2.021) 2.297 5.211 ( 0.000 2.946 5.635) 6.358 5.306 ( -0.000 3.886 1.451) 4.148 5.636 ( -0.000 8.460 -5.342) 10.005 5.853 ( 0.000 -7.412 -2.406) 7.792 5.967 ( -0.000 3.101 1.106) 3.292 6.534 ( 0.000 1.170 12.044) 12.101 6.732 ( -0.000 0.574 0.328) 0.661 7.222 ( 0.000 1.127 5.368) 5.485 7.520 ( -0.000 1.803 -4.656) 4.993 8.017 ( 0.000 3.906 6.689) 7.746 8.418 ( -0.000 7.026 -15.265) 16.804 8.607 ( 0.000 -8.408 4.732) 9.648 8.935 ( -0.000 1.772 -0.095) 1.774 9.193 ( 0.000 -11.585 3.364) 12.063 9.340 ( 0.000 -2.051 1.356) 2.458 9.961 ( 0.000 -4.334 -2.189) 4.856 10.151 ( -0.000 -0.144 -3.078) 3.081 10.272 ( 0.000 2.321 3.858) 4.502 10.376 ( -0.000 3.081 2.287) 3.837 10.889 ( -0.000 1.961 -5.729) 6.055 10.954 ( -0.000 7.069 -1.037) 7.145 11.451 ( 0.000 -2.042 9.051) 9.278 11.511 ( 0.000 -2.343 -1.619) 2.848 11.546 ( 0.000 -1.247 -1.186) 1.721 11.665 ( -0.000 1.328 0.388) 1.383 11.794 ( -0.000 4.039 0.010) 4.039 11.809 ( -0.000 -0.104 -10.556) 10.556 13.096 ( 0.000 -1.113 8.994) 9.062 13.200 ( 0.000 -1.617 -0.585) 1.719 14.557 ( 0.000 -8.870 0.432) 8.881 14.577 ( 0.000 -7.963 6.595) 10.339 14.911 ( 0.000 -4.233 -0.463) 4.259 15.152 ( -0.000 -1.705 -5.819) 6.064 15.251 ( 0.000 -3.895 -0.435) 3.919 15.871 ( 0.000 -3.688 3.254) 4.918 15.976 ( -0.000 2.456 -9.852) 10.154 16.215 ( 0.000 0.101 0.269) 0.288 16.316 ( 0.000 -0.984 1.937) 2.173 16.628 ( 0.000 1.775 5.883) 6.145 16.689 ( -0.000 0.555 -3.334) 3.380 16.875 ( -0.000 4.226 -0.458) 4.251 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 1.978 -24.122 -4.596) 24.635 1.979 ( 2.813 -14.938 -11.794) 19.240 2.320 ( -15.317 -4.435 6.113) 17.078 2.485 ( -19.558 -2.362 1.996) 19.801 2.884 ( 1.659 2.468 7.586) 8.148 2.940 ( 5.517 3.316 3.208) 7.192 3.178 ( 4.078 2.085 -3.268) 5.626 3.216 ( 5.335 -0.255 -2.388) 5.850 3.239 ( 7.931 -1.213 3.617) 8.801 3.317 ( 0.497 0.354 3.273) 3.329 3.484 ( -0.072 4.686 0.328) 4.698 3.593 ( 7.433 -8.661 -17.740) 21.094 3.675 ( -7.253 5.512 -0.868) 9.151 3.776 ( -3.143 -0.649 -3.973) 5.107 3.882 ( 2.212 -1.114 1.238) 2.769 3.985 ( -5.759 2.164 -1.431) 6.317 4.140 ( -0.431 -1.065 1.532) 1.915 4.256 ( -6.777 -3.405 -1.288) 7.693 4.309 ( -0.586 -3.297 5.839) 6.731 4.452 ( -4.194 -4.647 -6.329) 8.901 4.755 ( 9.900 -1.585 -4.276) 10.900 4.948 ( 0.286 11.017 1.170) 11.083 5.006 ( -0.299 4.478 -0.905) 4.578 5.066 ( -0.681 2.610 3.857) 4.707 5.240 ( 7.579 0.821 4.133) 8.672 5.311 ( -2.035 5.014 6.881) 8.754 5.368 ( 2.450 0.843 0.845) 2.725 5.600 ( -1.553 4.883 -6.956) 8.640 5.810 ( 4.535 -5.602 -0.008) 7.207 6.007 ( -1.731 4.954 1.522) 5.464 6.692 ( 0.399 2.454 9.791) 10.101 6.740 ( 1.102 1.553 -2.359) 3.031 7.304 ( 2.658 1.653 2.207) 3.829 7.494 ( -3.809 6.253 -0.127) 7.323 8.072 ( 1.617 -7.336 1.858) 7.738 8.304 ( -3.628 5.500 -7.299) 9.833 8.629 ( 6.139 -6.812 2.510) 9.507 8.935 ( -3.285 5.819 -1.589) 6.868 9.136 ( 1.240 -8.596 2.075) 8.929 9.335 ( -3.779 2.971 1.221) 4.960 9.886 ( 2.171 -9.567 -1.731) 9.961 10.093 ( -2.636 -1.298 -3.986) 4.952 10.317 ( 0.698 0.474 1.490) 1.713 10.451 ( -2.889 7.679 4.484) 9.350 10.848 ( 4.337 -1.578 -5.511) 7.188 10.973 ( -1.831 3.159 -0.144) 3.655 11.473 ( 1.809 -2.933 -2.398) 4.198 11.517 ( 0.765 -2.471 0.157) 2.592 11.545 ( -1.319 1.020 3.458) 3.839 11.649 ( -2.907 1.424 -2.499) 4.089 11.737 ( 3.085 1.040 -0.895) 3.377 11.840 ( -0.634 5.280 0.172) 5.321 13.172 ( 1.697 -3.328 -3.131) 4.875 13.187 ( -1.275 -0.294 8.423) 8.525 14.457 ( 1.634 -10.269 -4.928) 11.507 14.561 ( -0.950 -10.027 5.208) 11.338 14.782 ( -7.319 -2.831 -2.503) 8.237 15.017 ( -8.611 2.397 -4.258) 9.901 15.293 ( 8.658 -6.314 -1.510) 10.822 15.716 ( -13.127 0.869 -0.510) 13.166 16.000 ( 6.028 -1.565 -2.878) 6.861 16.147 ( -5.628 -0.511 1.172) 5.771 16.424 ( 9.306 0.113 -0.046) 9.306 16.618 ( -2.432 1.286 -1.844) 3.312 16.748 ( 4.491 -0.765 2.637) 5.264 16.902 ( -1.315 3.625 0.750) 3.928 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 0.000 -26.919 -6.252) 27.635 1.649 ( 0.000 -16.940 -15.841) 23.193 2.504 ( 0.000 -4.429 6.298) 7.699 2.580 ( -0.000 -1.874 -8.862) 9.058 2.866 ( -0.000 -5.479 -20.320) 21.046 3.014 ( -0.000 4.889 3.765) 6.171 3.029 ( 0.000 -12.475 -3.927) 13.079 3.113 ( -0.000 3.220 1.677) 3.630 3.171 ( -0.000 -1.460 -4.189) 4.436 3.267 ( 0.000 0.117 6.058) 6.059 3.402 ( 0.000 1.227 1.994) 2.341 3.548 ( 0.000 1.016 1.990) 2.235 3.726 ( -0.000 2.012 -6.234) 6.551 3.817 ( -0.000 2.637 -1.715) 3.145 3.873 ( -0.000 6.015 7.326) 9.479 4.043 ( 0.000 -1.981 -1.968) 2.792 4.096 ( -0.000 -1.112 -4.086) 4.235 4.323 ( 0.000 -2.441 5.537) 6.051 4.325 ( 0.000 -2.599 2.163) 3.381 4.461 ( 0.000 -4.629 4.848) 6.703 4.594 ( -0.000 -2.842 -3.664) 4.637 5.005 ( -0.000 9.756 -4.099) 10.582 5.115 ( -0.000 4.091 2.538) 4.814 5.187 ( 0.000 -0.828 2.431) 2.569 5.187 ( 0.000 2.578 11.792) 12.071 5.321 ( -0.000 0.274 -5.187) 5.194 5.498 ( 0.000 5.778 9.704) 11.294 5.573 ( -0.000 4.184 -4.159) 5.900 5.752 ( 0.000 -4.434 3.460) 5.624 6.099 ( -0.000 6.594 3.245) 7.350 6.706 ( -0.000 2.606 -4.976) 5.617 6.815 ( 0.000 3.906 5.391) 6.658 7.278 ( -0.000 2.840 -4.619) 5.422 7.657 ( -0.000 8.872 7.974) 11.928 7.910 ( 0.000 -10.249 -8.372) 13.233 8.381 ( -0.000 7.981 0.349) 7.989 8.543 ( 0.000 -11.203 4.442) 12.051 8.964 ( -0.000 2.118 -2.019) 2.926 9.109 ( 0.000 -3.375 2.556) 4.234 9.416 ( -0.000 5.785 0.812) 5.842 9.752 ( 0.000 -10.691 -2.282) 10.932 10.043 ( -0.000 0.540 -4.913) 4.943 10.338 ( 0.000 -3.633 2.607) 4.472 10.620 ( -0.000 8.772 5.593) 10.404 10.701 ( -0.000 -3.394 -7.257) 8.012 10.990 ( -0.000 0.827 -1.064) 1.348 11.385 ( 0.000 -3.935 -3.211) 5.079 11.449 ( -0.000 -2.925 -7.068) 7.650 11.497 ( 0.000 -3.618 -4.270) 5.597 11.735 ( -0.000 4.678 0.345) 4.691 11.776 ( 0.000 2.731 10.020) 10.385 11.914 ( -0.000 6.699 1.220) 6.809 13.084 ( 0.000 -4.583 -4.038) 6.108 13.305 ( 0.000 1.670 8.337) 8.502 14.265 ( 0.000 -10.119 -9.552) 13.915 14.472 ( 0.000 -13.372 -0.168) 13.373 14.851 ( -0.000 1.497 -0.914) 1.754 14.981 ( -0.000 1.046 -7.841) 7.910 15.215 ( 0.000 -2.988 1.570) 3.375 15.856 ( -0.000 2.808 -4.112) 4.979 15.880 ( 0.000 -3.215 2.766) 4.241 16.237 ( 0.000 -1.263 1.754) 2.161 16.281 ( -0.000 -1.226 -2.346) 2.648 16.579 ( -0.000 -1.120 -4.855) 4.983 16.758 ( 0.000 -1.317 3.569) 3.804 16.967 ( -0.000 3.157 3.133) 4.448 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 0.000 -0.000 26.351) 26.351 2.090 ( 0.000 -0.000 26.351) 26.351 2.700 ( 0.000 -0.000 4.082) 4.082 2.700 ( 0.000 -0.000 4.082) 4.082 2.706 ( -0.000 0.000 -11.512) 11.512 2.883 ( 0.000 -0.000 1.023) 1.023 3.157 ( 0.000 0.000 -0.027) 0.027 3.157 ( 0.000 -0.000 -0.027) 0.027 3.227 ( -0.000 0.000 -4.261) 4.261 3.227 ( -0.000 0.000 -4.261) 4.261 3.441 ( 0.000 -0.000 20.311) 20.311 3.543 ( -0.000 0.000 -9.478) 9.478 3.567 ( -0.000 0.000 -3.071) 3.071 3.567 ( 0.000 -0.000 -3.071) 3.071 4.005 ( 0.000 -0.000 1.949) 1.949 4.005 ( 0.000 -0.000 1.949) 1.949 4.136 ( 0.000 -0.000 5.810) 5.810 4.256 ( 0.000 -0.000 5.331) 5.331 4.554 ( -0.000 0.000 -1.848) 1.848 4.554 ( 0.000 0.000 -1.848) 1.848 4.772 ( -0.000 0.000 -3.568) 3.568 4.772 ( -0.000 0.000 -3.568) 3.568 5.002 ( -0.000 0.000 -4.269) 4.269 5.002 ( -0.000 0.000 -4.269) 4.269 5.064 ( 0.000 -0.000 16.815) 16.815 5.276 ( -0.000 0.000 -7.028) 7.028 5.500 ( -0.000 0.000 -8.986) 8.986 5.500 ( -0.000 0.000 -8.986) 8.986 5.872 ( 0.000 -0.000 11.835) 11.835 6.094 ( -0.000 0.000 -9.446) 9.446 6.415 ( -0.000 0.000 -11.471) 11.471 6.782 ( -0.000 0.000 -2.394) 2.394 7.379 ( -0.000 0.000 -2.598) 2.598 7.379 ( -0.000 0.000 -2.598) 2.598 8.038 ( -0.000 0.000 -3.490) 3.490 8.038 ( -0.000 0.000 -3.490) 3.490 8.564 ( 0.000 -0.000 10.436) 10.436 9.331 ( -0.000 0.000 -1.192) 1.192 9.379 ( 0.000 -0.000 7.237) 7.237 9.379 ( 0.000 -0.000 7.237) 7.237 9.899 ( 0.000 -0.000 -0.121) 0.121 9.899 ( 0.000 -0.000 -0.121) 0.121 10.523 ( -0.000 0.000 1.170) 1.170 10.523 ( 0.000 -0.000 1.170) 1.170 10.664 ( -0.000 0.000 -5.499) 5.499 10.664 ( -0.000 0.000 -5.499) 5.499 11.421 ( 0.000 -0.000 3.933) 3.933 11.421 ( 0.000 -0.000 3.933) 3.933 11.780 ( -0.000 0.000 -3.005) 3.005 11.780 ( -0.000 0.000 -3.005) 3.005 11.916 ( -0.000 0.000 -10.245) 10.245 11.931 ( 0.000 -0.000 7.164) 7.164 12.846 ( -0.000 0.000 -4.383) 4.383 13.035 ( 0.000 -0.000 5.156) 5.156 14.458 ( 0.000 -0.000 10.438) 10.438 14.458 ( 0.000 -0.000 10.438) 10.438 14.895 ( 0.000 -0.000 3.931) 3.931 15.537 ( -0.000 -0.000 0.546) 0.546 15.537 ( 0.000 -0.000 0.546) 0.546 15.813 ( 0.000 -0.000 7.109) 7.109 15.813 ( 0.000 -0.000 7.109) 7.109 16.419 ( -0.000 0.000 -12.168) 12.168 16.482 ( -0.000 0.000 1.931) 1.931 16.482 ( 0.000 -0.000 1.931) 1.931 16.533 ( -0.000 0.000 -2.581) 2.581 16.650 ( 0.000 -0.000 1.704) 1.704 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( -3.824 -2.208 23.399) 23.812 2.359 ( -4.099 -2.367 21.717) 22.227 2.444 ( -17.527 -10.119 3.382) 20.520 2.495 ( -11.414 -6.590 2.293) 13.377 2.941 ( 9.763 5.637 1.317) 11.350 2.993 ( 6.267 3.618 -0.352) 7.245 3.099 ( -2.483 -1.433 -5.800) 6.470 3.130 ( 0.740 0.428 -4.414) 4.496 3.233 ( 3.324 1.919 -0.365) 3.855 3.263 ( 3.118 1.800 -1.666) 3.968 3.353 ( -2.802 -1.618 -0.147) 3.239 3.471 ( 0.387 0.224 -8.188) 8.200 3.624 ( 1.764 1.018 -2.620) 3.318 3.753 ( 9.578 5.530 11.115) 15.680 3.943 ( -3.390 -1.957 -1.067) 4.057 3.959 ( -7.802 -4.505 -3.986) 9.852 4.213 ( -9.370 -5.410 3.530) 11.381 4.313 ( 10.827 6.251 1.972) 12.656 4.475 ( -1.506 -0.870 1.601) 2.364 4.532 ( -4.451 -2.570 0.989) 5.234 4.764 ( 4.578 2.643 -1.979) 5.644 4.792 ( 2.687 1.551 -5.090) 5.961 4.912 ( 2.992 1.727 -2.008) 3.996 5.106 ( 6.700 3.868 -1.500) 7.881 5.207 ( -1.937 -1.118 7.968) 8.276 5.245 ( 3.788 2.187 -5.718) 7.199 5.357 ( -1.427 -0.824 -9.180) 9.327 5.366 ( -2.226 -1.285 -8.501) 8.881 5.974 ( 0.387 0.223 -8.979) 8.990 5.996 ( 1.146 0.662 6.587) 6.719 6.359 ( 1.123 0.648 -0.039) 1.297 6.752 ( -0.345 -0.199 -1.685) 1.731 7.267 ( -3.022 -1.745 -1.709) 3.885 7.505 ( 7.018 4.052 1.904) 8.325 7.814 ( -6.612 -3.817 -4.974) 9.112 8.193 ( 9.913 5.723 -4.829) 12.423 8.667 ( -1.509 -0.871 9.230) 9.393 9.252 ( -5.232 -3.021 -2.873) 6.690 9.310 ( -7.377 -4.259 6.675) 10.822 9.615 ( 5.755 3.323 8.473) 10.768 9.743 ( -7.262 -4.193 -1.779) 8.572 10.002 ( 3.015 1.741 -0.151) 3.485 10.443 ( -1.805 -1.042 -0.473) 2.137 10.567 ( -0.062 -0.036 -6.347) 6.347 10.612 ( 2.880 1.663 -2.601) 4.222 10.696 ( 5.098 2.943 -0.333) 5.896 11.431 ( -2.295 -1.325 3.254) 4.197 11.504 ( 2.236 1.291 3.932) 4.704 11.690 ( -4.815 -2.780 -2.859) 6.252 11.710 ( -3.443 -1.988 -3.948) 5.603 11.854 ( 4.083 2.358 -5.874) 7.532 11.943 ( 0.168 0.097 -4.096) 4.100 12.881 ( 1.130 0.652 6.677) 6.803 13.122 ( 2.646 1.527 4.591) 5.514 14.571 ( -1.270 -0.733 10.788) 10.887 14.573 ( -2.802 -1.618 10.349) 10.843 14.910 ( -5.138 -2.967 5.967) 8.415 15.479 ( -7.873 -4.545 -6.492) 11.171 15.482 ( 0.825 0.476 0.414) 1.039 15.780 ( -5.663 -3.269 10.280) 12.183 16.065 ( 5.825 3.363 8.564) 10.890 16.153 ( -9.196 -5.309 -7.050) 12.746 16.445 ( 2.425 1.400 -6.755) 7.312 16.511 ( -0.137 -0.079 -1.116) 1.127 16.655 ( 6.974 4.026 0.585) 8.074 16.687 ( 3.622 2.091 -0.311) 4.194 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -20.172 -11.646 6.237) 24.113 2.228 ( -18.395 -10.620 10.324) 23.617 2.521 ( -5.796 -3.347 12.691) 14.348 2.575 ( -1.078 -0.622 19.705) 19.744 2.908 ( -3.234 -1.867 -10.076) 10.746 3.029 ( -3.937 -2.273 0.030) 4.546 3.090 ( -0.541 -0.313 -4.278) 4.323 3.158 ( 5.776 3.335 0.856) 6.724 3.243 ( 4.543 2.623 -3.290) 6.192 3.275 ( 1.350 0.779 -0.507) 1.639 3.411 ( 3.578 2.066 -1.361) 4.350 3.512 ( 7.614 4.396 4.451) 9.854 3.643 ( 5.260 3.037 -3.614) 7.067 3.644 ( -16.688 -9.635 -2.697) 19.458 3.796 ( -4.871 -2.812 -3.277) 6.510 4.058 ( 9.324 5.383 -0.735) 10.792 4.091 ( -5.422 -3.130 2.192) 6.633 4.403 ( -2.732 -1.577 3.494) 4.707 4.472 ( -2.377 -1.372 3.373) 4.349 4.600 ( 7.890 4.555 -1.188) 9.188 4.768 ( 0.820 0.474 -6.293) 6.364 4.826 ( 4.860 2.806 -7.035) 8.999 4.991 ( 4.650 2.685 -1.798) 5.662 5.133 ( -2.243 -1.295 1.346) 2.919 5.169 ( 0.703 0.406 -7.265) 7.311 5.215 ( 1.094 0.632 -0.068) 1.265 5.317 ( 2.803 1.618 -0.412) 3.263 5.382 ( 9.894 5.712 -4.645) 12.332 5.909 ( 0.021 0.012 -3.704) 3.704 6.063 ( 2.134 1.232 -1.426) 2.847 6.437 ( 2.148 1.240 6.774) 7.214 6.742 ( 0.292 0.168 0.699) 0.776 7.211 ( -2.255 -1.302 0.869) 2.745 7.671 ( -0.503 -0.290 -6.876) 6.900 7.685 ( 5.382 3.108 7.022) 9.377 8.295 ( 6.399 3.694 -5.416) 9.161 8.744 ( 0.332 0.192 6.328) 6.339 9.069 ( -8.473 -4.892 -4.749) 10.876 9.249 ( -5.618 -3.243 4.514) 7.903 9.580 ( -6.601 -3.811 -2.352) 7.977 9.803 ( 2.335 1.348 8.951) 9.349 10.006 ( -2.145 -1.239 0.168) 2.483 10.446 ( 3.292 1.900 -2.092) 4.339 10.500 ( 0.988 0.570 -6.477) 6.577 10.627 ( 0.692 0.400 0.609) 1.005 10.811 ( 5.811 3.355 0.383) 6.721 11.419 ( -3.241 -1.871 4.299) 5.700 11.529 ( -5.040 -2.910 -1.077) 5.918 11.600 ( -3.206 -1.851 -2.450) 4.439 11.619 ( 2.347 1.355 1.994) 3.365 11.875 ( 4.110 2.373 -5.759) 7.463 11.875 ( 0.208 0.120 -6.395) 6.400 12.998 ( 0.172 0.099 8.984) 8.986 13.234 ( 4.135 2.387 2.188) 5.252 14.551 ( -11.340 -6.547 8.398) 15.556 14.662 ( -1.772 -1.023 9.269) 9.492 14.875 ( -4.510 -2.604 6.690) 8.478 15.174 ( -13.811 -7.974 -6.357) 17.168 15.577 ( 5.927 3.422 2.447) 7.268 15.670 ( -11.583 -6.688 -1.621) 13.473 15.992 ( -2.565 -1.481 -0.156) 2.965 16.227 ( 0.977 0.564 6.790) 6.883 16.387 ( 1.207 0.697 -8.479) 8.592 16.511 ( -0.108 -0.062 1.549) 1.554 16.745 ( 3.466 2.001 0.506) 4.034 16.800 ( 7.562 4.366 -2.784) 9.165 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -18.758 -10.830 10.410) 24.032 1.931 ( -23.799 -13.741 6.539) 28.248 2.538 ( -4.642 -2.680 9.051) 10.519 2.685 ( -6.555 -3.785 -3.583) 8.375 2.823 ( 4.696 2.711 8.780) 10.319 2.829 ( -9.559 -5.519 5.167) 12.187 3.126 ( 0.290 0.167 3.629) 3.645 3.194 ( -0.071 -0.041 -5.468) 5.468 3.232 ( -6.554 -3.784 -2.269) 7.901 3.332 ( 5.235 3.022 0.313) 6.053 3.359 ( -5.401 -3.119 -3.806) 7.307 3.543 ( 6.114 3.530 6.248) 9.428 3.645 ( -4.532 -2.616 -4.696) 7.031 3.708 ( 4.698 2.712 5.903) 8.017 3.755 ( 9.902 5.717 -4.471) 12.276 4.063 ( -1.308 -0.755 3.606) 3.909 4.108 ( 0.075 0.043 -4.141) 4.142 4.398 ( -2.450 -1.415 1.591) 3.246 4.437 ( -3.609 -2.084 -1.111) 4.313 4.631 ( -2.011 -1.161 -9.039) 9.332 4.654 ( -3.892 -2.247 -4.008) 6.022 4.804 ( 8.581 4.954 -4.113) 10.728 5.045 ( 4.279 2.471 -0.950) 5.032 5.189 ( 6.985 4.033 -6.682) 10.474 5.190 ( 1.315 0.759 1.261) 1.974 5.256 ( -0.257 -0.148 6.868) 6.875 5.419 ( 6.425 3.709 2.113) 7.714 5.505 ( 8.484 4.898 -8.627) 13.054 5.852 ( -2.349 -1.356 -2.664) 3.801 6.060 ( 2.945 1.700 -5.070) 6.105 6.578 ( 2.551 1.473 7.849) 8.384 6.780 ( 2.249 1.299 0.646) 2.677 7.205 ( -0.859 -0.496 3.913) 4.037 7.627 ( 5.019 2.898 -8.157) 10.006 7.864 ( 0.421 0.243 11.529) 11.539 8.318 ( 3.512 2.027 -5.154) 6.558 8.815 ( -10.287 -5.939 -6.175) 13.388 8.848 ( 4.102 2.369 3.677) 5.996 9.200 ( -3.113 -1.797 0.828) 3.689 9.434 ( -4.541 -2.622 -2.303) 5.727 9.875 ( -5.417 -3.127 4.153) 7.508 9.979 ( -0.276 -0.159 3.648) 3.662 10.427 ( -0.779 -0.450 -5.081) 5.160 10.524 ( 6.828 3.942 -3.254) 8.530 10.660 ( -0.739 -0.427 4.817) 4.892 10.922 ( 4.287 2.475 1.143) 5.081 11.417 ( -3.197 -1.846 6.205) 7.220 11.429 ( -4.421 -2.553 1.491) 5.319 11.531 ( -2.807 -1.621 0.577) 3.292 11.685 ( 2.407 1.390 -0.543) 2.832 11.841 ( 2.881 1.663 -2.482) 4.150 11.854 ( 2.458 1.419 -8.788) 9.235 13.079 ( -1.798 -1.038 6.574) 6.894 13.316 ( 3.749 2.165 -2.388) 4.944 14.385 ( -13.672 -7.893 8.224) 17.801 14.696 ( -7.739 -4.468 5.366) 10.424 14.858 ( -6.968 -4.023 -3.943) 8.960 14.902 ( -1.814 -1.047 7.347) 7.640 15.396 ( -10.017 -5.783 -5.178) 12.673 15.731 ( 5.305 3.063 3.635) 7.123 15.952 ( -2.255 -1.302 -0.647) 2.683 16.278 ( -1.486 -0.858 3.553) 3.945 16.303 ( -0.650 -0.375 -5.789) 5.838 16.539 ( -0.322 -0.186 3.620) 3.639 16.791 ( 1.107 0.639 -1.263) 1.797 16.906 ( 6.499 3.752 -2.793) 8.007 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 0.000 -14.125 9.859) 17.225 2.533 ( 0.000 -14.052 17.419) 22.380 2.659 ( 0.000 -5.197 7.805) 9.377 2.729 ( 0.000 -1.566 15.349) 15.429 2.833 ( 0.000 1.154 4.922) 5.056 2.995 ( -0.000 -4.469 -6.194) 7.637 3.012 ( 0.000 -2.375 -0.004) 2.375 3.055 ( -0.000 4.266 -0.040) 4.266 3.224 ( -0.000 1.437 -4.422) 4.650 3.273 ( -0.000 -1.376 -3.520) 3.780 3.313 ( 0.000 -0.482 0.014) 0.483 3.373 ( -0.000 7.367 -3.481) 8.148 3.640 ( -0.000 4.436 -2.620) 5.152 3.819 ( -0.000 10.472 0.112) 10.473 3.937 ( -0.000 2.419 -5.730) 6.220 3.947 ( -0.000 1.594 -9.003) 9.143 4.259 ( 0.000 0.078 2.211) 2.212 4.372 ( 0.000 2.170 3.668) 4.262 4.444 ( 0.000 -6.217 4.603) 7.736 4.537 ( 0.000 -4.755 1.458) 4.974 4.721 ( -0.000 -0.225 -4.230) 4.236 4.745 ( -0.000 3.878 -3.218) 5.039 4.851 ( -0.000 -0.143 -0.548) 0.566 5.091 ( -0.000 6.486 -0.919) 6.551 5.211 ( -0.000 -3.735 -8.869) 9.624 5.231 ( -0.000 11.519 -3.433) 12.020 5.260 ( -0.000 -0.960 -7.696) 7.756 5.267 ( -0.000 -1.852 -2.294) 2.948 5.901 ( -0.000 1.284 -2.567) 2.870 6.032 ( 0.000 -1.746 1.393) 2.234 6.405 ( 0.000 -0.144 7.870) 7.871 6.736 ( -0.000 -0.310 -0.653) 0.723 7.254 ( 0.000 -6.301 2.886) 6.931 7.576 ( -0.000 12.456 4.796) 13.347 7.725 ( 0.000 -8.895 -7.088) 11.373 8.134 ( -0.000 14.718 -8.463) 16.978 8.769 ( 0.000 -4.521 9.096) 10.157 9.188 ( 0.000 -9.021 -3.302) 9.606 9.411 ( 0.000 -7.346 7.287) 10.347 9.686 ( 0.000 -11.908 -2.669) 12.203 9.731 ( -0.000 9.517 7.493) 12.113 10.030 ( -0.000 8.910 -1.192) 8.990 10.388 ( 0.000 -6.700 -2.278) 7.077 10.465 ( 0.000 -5.554 -3.629) 6.635 10.633 ( -0.000 9.267 -1.532) 9.393 10.704 ( -0.000 8.914 -2.179) 9.177 11.485 ( 0.000 -2.192 4.400) 4.916 11.537 ( 0.000 0.618 3.500) 3.554 11.665 ( -0.000 -1.690 -3.508) 3.894 11.686 ( 0.000 -4.725 -3.058) 5.629 11.752 ( -0.000 1.663 -4.451) 4.751 11.869 ( -0.000 2.771 -8.493) 8.934 12.992 ( 0.000 0.373 10.417) 10.424 13.168 ( 0.000 1.360 3.754) 3.992 14.692 ( 0.000 -4.536 11.647) 12.499 14.716 ( 0.000 -3.309 11.368) 11.839 15.027 ( 0.000 -3.721 8.423) 9.208 15.371 ( 0.000 -5.883 -5.366) 7.963 15.453 ( -0.000 -2.208 -6.533) 6.896 15.930 ( 0.000 -5.219 10.189) 11.447 16.050 ( -0.000 0.379 -13.652) 13.657 16.196 ( 0.000 6.110 8.581) 10.534 16.331 ( 0.000 -7.553 -1.867) 7.780 16.513 ( -0.000 0.852 0.185) 0.872 16.656 ( -0.000 9.703 -2.012) 9.909 16.667 ( -0.000 1.711 -1.500) 2.276 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( -14.605 -11.953 8.028) 20.509 2.518 ( -9.454 -14.049 11.206) 20.306 2.640 ( -6.978 -8.276 10.695) 15.217 2.696 ( -0.520 -11.809 -4.355) 12.598 2.900 ( -4.286 -2.068 4.141) 6.308 2.941 ( 1.872 -7.624 1.271) 7.952 3.083 ( 2.409 -1.482 6.467) 7.058 3.159 ( 2.931 5.892 2.863) 7.177 3.167 ( 1.368 1.672 -4.997) 5.444 3.266 ( 8.913 0.899 1.048) 9.019 3.394 ( 1.358 4.064 -4.635) 6.312 3.419 ( 3.506 6.503 0.604) 7.412 3.633 ( -1.171 7.239 -1.987) 7.597 3.763 ( -8.906 1.373 -7.708) 11.858 3.830 ( -6.637 3.754 -4.708) 8.962 3.941 ( 8.743 6.448 -6.398) 12.608 4.250 ( -11.143 -1.503 4.542) 12.126 4.349 ( 6.976 -3.029 0.948) 7.664 4.480 ( -2.159 -5.727 3.466) 7.034 4.631 ( 5.122 6.845 1.070) 8.616 4.676 ( 1.091 -0.943 -5.789) 5.966 4.704 ( 0.885 -0.671 -5.457) 5.569 4.895 ( 2.580 1.237 0.454) 2.898 5.061 ( -0.184 -2.329 -7.899) 8.237 5.160 ( 3.579 2.462 0.586) 4.383 5.219 ( 3.752 2.866 0.481) 4.746 5.238 ( 1.616 1.920 -2.598) 3.612 5.331 ( 1.968 12.079 -3.335) 12.684 5.903 ( -0.939 0.960 0.644) 1.489 6.005 ( 0.885 -2.758 -3.136) 4.269 6.525 ( 0.973 0.373 9.854) 9.909 6.734 ( 0.816 0.206 -0.863) 1.205 7.257 ( -1.052 -3.424 5.825) 6.838 7.553 ( -1.059 -4.662 -8.166) 9.462 7.789 ( 3.029 10.885 8.587) 14.192 8.180 ( 5.110 11.876 -10.599) 16.718 8.811 ( -1.091 -5.781 7.224) 9.316 9.036 ( -3.772 -8.487 -4.691) 10.405 9.377 ( -6.840 -5.752 5.802) 10.655 9.534 ( -1.636 -11.155 -3.063) 11.683 9.909 ( 1.989 5.724 7.101) 9.335 10.068 ( -2.445 6.504 -1.592) 7.129 10.332 ( 3.226 -5.879 -1.416) 6.854 10.393 ( 1.092 -2.782 -3.572) 4.657 10.703 ( -0.759 9.527 0.566) 9.574 10.778 ( 4.066 7.253 -2.220) 8.606 11.501 ( -2.540 -2.581 5.238) 6.368 11.565 ( -2.054 -2.010 0.064) 2.874 11.582 ( -1.208 -2.358 -1.111) 2.873 11.636 ( -0.097 1.364 0.621) 1.502 11.750 ( 3.105 0.701 -4.435) 5.459 11.798 ( 1.135 1.856 -7.670) 7.973 13.106 ( -0.305 -0.180 8.104) 8.111 13.223 ( 1.917 0.753 1.051) 2.312 14.747 ( -6.079 -7.759 10.759) 14.592 14.777 ( -1.917 -6.631 8.928) 11.285 14.985 ( -6.303 -5.809 3.625) 9.307 15.184 ( -8.025 -6.141 -8.694) 13.330 15.474 ( 10.019 -2.577 1.707) 10.485 15.755 ( -12.553 -1.270 -8.317) 15.112 16.040 ( 0.260 -0.854 3.298) 3.416 16.212 ( 0.033 -4.400 -3.355) 5.534 16.386 ( 1.270 3.753 6.034) 7.219 16.523 ( -0.173 0.510 0.333) 0.633 16.699 ( 4.980 2.704 -1.397) 5.836 16.730 ( 2.614 7.103 -2.467) 7.961 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( -17.858 -8.544 10.156) 22.250 2.249 ( -23.188 -12.434 3.198) 26.505 2.503 ( 1.713 -14.250 -8.650) 16.758 2.552 ( 1.663 -17.178 2.723) 17.472 2.903 ( -1.388 -1.517 1.839) 2.758 2.932 ( 0.959 -1.286 3.928) 4.243 3.130 ( -1.585 2.914 0.979) 3.459 3.179 ( 1.089 3.247 -1.187) 3.624 3.295 ( 0.321 4.175 3.079) 5.197 3.310 ( -3.175 7.751 -3.790) 9.194 3.457 ( 4.535 -2.749 -2.756) 5.976 3.528 ( 12.492 0.523 -2.167) 12.690 3.576 ( -10.902 3.120 5.844) 12.757 3.711 ( 1.454 3.332 0.779) 3.718 3.798 ( -2.213 7.396 4.817) 9.100 3.997 ( 5.900 -0.637 -6.711) 8.959 4.171 ( -6.497 -0.133 4.944) 8.166 4.354 ( 2.475 -9.460 -4.458) 10.747 4.441 ( -3.871 -5.094 2.597) 6.905 4.522 ( -1.579 -5.914 -7.398) 9.602 4.709 ( 0.878 7.999 1.751) 8.236 4.761 ( 2.371 9.279 -1.909) 9.765 4.937 ( 3.420 -0.372 0.551) 3.484 5.031 ( 6.522 -0.236 -4.072) 7.692 5.229 ( -0.301 4.092 0.329) 4.116 5.306 ( 5.696 2.817 -4.003) 7.510 5.356 ( 1.861 5.490 2.701) 6.396 5.407 ( 5.633 5.620 -0.155) 7.958 5.884 ( -3.829 0.704 0.412) 3.915 5.967 ( 2.993 -1.497 -2.953) 4.463 6.655 ( 1.120 1.335 7.142) 7.351 6.733 ( 1.958 1.093 -4.194) 4.756 7.292 ( -3.093 0.667 5.908) 6.702 7.449 ( 4.992 -2.324 -7.480) 9.288 8.033 ( 1.320 6.093 12.830) 14.264 8.205 ( 4.819 6.461 -10.612) 13.327 8.828 ( -7.478 -4.914 -4.766) 10.138 8.843 ( 2.051 -3.301 3.527) 5.249 9.279 ( -7.397 -4.060 2.794) 8.889 9.388 ( -1.079 -8.908 -2.856) 9.417 10.001 ( -6.225 1.104 2.393) 6.760 10.052 ( -0.514 1.903 2.633) 3.289 10.331 ( 2.108 -2.999 -1.227) 3.865 10.381 ( 6.344 -0.161 -4.053) 7.530 10.783 ( -1.737 7.230 3.672) 8.293 10.884 ( 5.856 4.135 -1.064) 7.247 11.492 ( -3.294 -1.528 3.442) 5.003 11.517 ( -2.033 -0.582 1.879) 2.829 11.572 ( -1.744 -1.189 3.377) 3.983 11.648 ( 1.675 -1.011 -2.981) 3.566 11.738 ( 0.757 2.242 -4.388) 4.986 11.774 ( 3.636 1.304 -2.878) 4.817 13.168 ( -1.704 -0.362 4.923) 5.223 13.245 ( 2.118 -0.191 -3.463) 4.064 14.617 ( -13.438 -6.997 5.999) 16.295 14.775 ( 1.186 -10.437 1.777) 10.653 14.866 ( -12.654 -4.826 -2.263) 13.730 14.967 ( 1.132 -5.993 2.536) 6.605 15.468 ( -13.000 0.669 -5.123) 13.989 15.635 ( 10.182 -6.383 3.384) 12.484 16.026 ( -5.838 2.369 1.463) 6.468 16.166 ( 4.234 -4.786 -3.361) 7.220 16.438 ( -6.122 6.658 1.812) 9.225 16.556 ( 3.691 -1.950 2.358) 4.795 16.769 ( 0.441 4.148 -2.462) 4.844 16.811 ( 6.629 3.066 -0.674) 7.335 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.368 ( 0.000 -17.572 -3.354) 17.889 2.477 ( 0.000 -24.486 3.235) 24.699 2.609 ( 0.000 -7.680 2.047) 7.948 2.803 ( 0.000 -4.302 -5.133) 6.698 2.907 ( 0.000 -5.086 16.784) 17.538 2.914 ( 0.000 -8.245 2.489) 8.613 3.094 ( 0.000 1.345 1.717) 2.181 3.127 ( -0.000 0.753 -4.214) 4.281 3.192 ( -0.000 1.632 -0.019) 1.632 3.266 ( 0.000 2.881 6.803) 7.387 3.351 ( -0.000 6.199 0.056) 6.200 3.516 ( -0.000 9.871 -0.185) 9.873 3.688 ( -0.000 2.659 -1.382) 2.997 3.736 ( -0.000 1.321 -13.061) 13.127 3.741 ( -0.000 6.842 -11.082) 13.024 3.927 ( -0.000 7.199 1.554) 7.365 4.231 ( 0.000 -6.651 -1.142) 6.749 4.455 ( 0.000 -7.262 3.270) 7.964 4.473 ( 0.000 -4.844 3.944) 6.247 4.561 ( -0.000 9.771 -0.695) 9.796 4.638 ( -0.000 -3.128 -4.318) 5.332 4.656 ( -0.000 1.881 -1.020) 2.139 4.928 ( -0.000 3.012 1.737) 3.477 5.008 ( -0.000 3.002 -1.437) 3.328 5.129 ( -0.000 1.625 0.868) 1.842 5.236 ( -0.000 2.972 2.650) 3.982 5.245 ( -0.000 5.452 1.828) 5.750 5.384 ( -0.000 12.395 -5.534) 13.575 5.924 ( 0.000 -4.558 -3.055) 5.487 5.943 ( 0.000 1.119 2.318) 2.573 6.638 ( 0.000 1.201 8.455) 8.540 6.704 ( -0.000 0.602 -3.576) 3.626 7.310 ( 0.000 -3.880 5.658) 6.860 7.452 ( -0.000 -0.964 -4.869) 4.964 7.974 ( -0.000 11.658 9.503) 15.041 8.092 ( -0.000 10.454 -13.396) 16.992 8.842 ( 0.000 -9.476 7.135) 11.862 8.946 ( 0.000 -5.659 -4.342) 7.133 9.400 ( 0.000 -11.428 -2.428) 11.683 9.454 ( 0.000 -6.690 4.370) 7.991 9.978 ( -0.000 1.859 1.764) 2.563 10.085 ( -0.000 3.300 -5.463) 6.382 10.301 ( 0.000 -0.700 4.312) 4.369 10.362 ( 0.000 0.303 0.654) 0.721 10.753 ( -0.000 5.528 -5.028) 7.473 10.798 ( -0.000 9.829 0.385) 9.837 11.537 ( 0.000 -2.686 -1.010) 2.869 11.553 ( 0.000 -2.307 -0.811) 2.445 11.589 ( 0.000 -1.472 5.421) 5.617 11.653 ( -0.000 0.298 0.252) 0.391 11.702 ( -0.000 0.203 -6.537) 6.540 11.727 ( -0.000 3.605 0.336) 3.620 13.192 ( 0.000 0.380 5.482) 5.495 13.210 ( -0.000 -0.703 -1.397) 1.564 14.770 ( 0.000 -13.770 1.791) 13.886 14.844 ( 0.000 -9.786 10.554) 14.393 14.981 ( 0.000 -7.355 -5.175) 8.993 15.114 ( -0.000 -2.971 -7.690) 8.244 15.387 ( 0.000 -6.509 7.243) 9.738 15.774 ( -0.000 6.181 -10.903) 12.533 16.002 ( 0.000 -6.910 3.489) 7.741 16.216 ( -0.000 0.052 0.048) 0.071 16.374 ( 0.000 -3.052 0.857) 3.170 16.629 ( -0.000 6.409 5.285) 8.307 16.629 ( -0.000 1.150 -3.742) 3.915 16.759 ( -0.000 7.514 -1.082) 7.592 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 0.000 -0.000 4.054) 4.054 2.819 ( 0.000 -0.000 4.054) 4.054 2.858 ( 0.000 -0.000 17.200) 17.200 2.919 ( 0.000 -0.000 15.538) 15.538 2.919 ( 0.000 -0.000 15.538) 15.538 2.937 ( 0.000 -0.000 3.406) 3.406 3.020 ( -0.000 0.000 -4.609) 4.609 3.020 ( -0.000 0.000 -4.609) 4.609 3.177 ( -0.000 0.000 0.200) 0.200 3.177 ( 0.000 -0.000 0.200) 0.200 3.193 ( -0.000 0.000 -7.368) 7.368 3.514 ( -0.000 -0.000 1.149) 1.149 3.514 ( 0.000 0.000 1.149) 1.149 3.623 ( -0.000 0.000 -13.170) 13.170 3.809 ( -0.000 0.000 -11.290) 11.290 3.809 ( -0.000 0.000 -11.290) 11.290 4.283 ( 0.000 -0.000 4.675) 4.675 4.394 ( 0.000 -0.000 0.282) 0.282 4.585 ( 0.000 -0.000 3.250) 3.250 4.585 ( 0.000 -0.000 3.250) 3.250 4.686 ( -0.000 0.000 -1.917) 1.917 4.686 ( -0.000 0.000 -1.917) 1.917 4.931 ( -0.000 -0.000 1.196) 1.196 4.931 ( 0.000 -0.000 1.196) 1.196 5.115 ( -0.000 0.000 -0.934) 0.934 5.143 ( -0.000 0.000 -9.501) 9.501 5.143 ( -0.000 0.000 -9.501) 9.501 5.218 ( -0.000 0.000 -5.752) 5.752 5.898 ( 0.000 -0.000 2.908) 2.908 6.041 ( -0.000 0.000 -2.216) 2.216 6.517 ( 0.000 -0.000 9.773) 9.773 6.726 ( -0.000 0.000 -1.474) 1.474 7.456 ( 0.000 -0.000 7.201) 7.201 7.456 ( 0.000 -0.000 7.201) 7.201 7.798 ( -0.000 0.000 -9.657) 9.657 7.798 ( -0.000 0.000 -9.657) 9.657 8.924 ( 0.000 -0.000 9.300) 9.300 9.207 ( -0.000 0.000 -5.792) 5.792 9.654 ( 0.000 -0.000 7.062) 7.062 9.654 ( 0.000 -0.000 7.062) 7.062 9.839 ( -0.000 0.000 -3.197) 3.197 9.839 ( 0.000 -0.000 -3.197) 3.197 10.482 ( -0.000 0.000 -0.764) 0.764 10.482 ( 0.000 -0.000 -0.764) 0.764 10.534 ( -0.000 0.000 -2.785) 2.785 10.534 ( -0.000 0.000 -2.785) 2.785 11.570 ( 0.000 -0.000 4.488) 4.488 11.570 ( 0.000 -0.000 4.488) 4.488 11.627 ( -0.000 0.000 -4.078) 4.078 11.706 ( -0.000 0.000 -2.479) 2.479 11.706 ( -0.000 0.000 -2.479) 2.479 11.715 ( -0.000 0.000 -8.834) 8.834 13.108 ( 0.000 -0.000 8.438) 8.438 13.197 ( 0.000 -0.000 2.564) 2.564 14.894 ( 0.000 -0.000 13.134) 13.134 14.894 ( 0.000 -0.000 13.134) 13.134 15.223 ( 0.000 -0.000 14.524) 14.524 15.335 ( -0.000 0.000 -10.052) 10.052 15.335 ( -0.000 0.000 -10.052) 10.052 15.853 ( -0.000 0.000 -18.183) 18.183 16.183 ( 0.000 -0.000 10.099) 10.099 16.183 ( 0.000 -0.000 10.099) 10.099 16.445 ( -0.000 0.000 -4.061) 4.061 16.445 ( -0.000 0.000 -4.061) 4.061 16.525 ( 0.000 -0.000 1.879) 1.879 16.623 ( -0.000 0.000 -2.631) 2.631 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.39e-05 3.39e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( -15.893 -9.176 6.036) 19.319 2.783 ( -7.056 -4.074 -5.151) 9.639 2.833 ( -9.951 -5.745 1.905) 11.647 2.885 ( -11.132 -6.427 3.902) 13.433 2.978 ( -1.982 -1.144 7.682) 8.016 3.022 ( 0.247 0.142 6.037) 6.043 3.073 ( 1.842 1.063 0.246) 2.141 3.153 ( 2.397 1.384 9.433) 9.830 3.184 ( 2.493 1.439 -2.884) 4.075 3.191 ( -0.278 -0.161 -7.650) 7.657 3.322 ( 9.174 5.297 4.284) 11.427 3.362 ( 1.559 0.900 -13.228) 13.350 3.511 ( 2.116 1.222 9.940) 10.236 3.661 ( 0.059 0.034 -7.174) 7.174 3.698 ( 0.529 0.305 -6.339) 6.369 3.775 ( 11.268 6.505 -2.948) 13.340 4.330 ( -6.076 -3.508 1.065) 7.096 4.380 ( 4.814 2.779 2.471) 6.083 4.570 ( -3.041 -1.755 2.674) 4.413 4.621 ( -2.642 -1.526 1.879) 3.583 4.645 ( 0.248 0.143 -3.493) 3.504 4.651 ( -1.066 -0.615 -3.156) 3.387 4.926 ( 0.208 0.120 3.361) 3.369 4.988 ( -0.929 -0.536 -7.791) 7.865 5.076 ( 5.031 2.904 1.350) 5.964 5.148 ( 7.476 4.316 -1.565) 8.773 5.165 ( 4.470 2.581 0.404) 5.177 5.187 ( 3.169 1.829 -3.086) 4.786 5.933 ( -1.265 -0.730 3.812) 4.082 5.989 ( -0.883 -0.510 -4.111) 4.236 6.627 ( 0.332 0.192 7.576) 7.585 6.698 ( 0.466 0.269 -4.156) 4.191 7.409 ( -6.136 -3.542 8.022) 10.702 7.523 ( -5.574 -3.218 -9.481) 11.459 7.750 ( 9.975 5.759 10.559) 15.626 7.886 ( 11.280 6.512 -10.485) 16.720 8.979 ( -4.743 -2.738 7.685) 9.437 9.069 ( -5.550 -3.204 -7.085) 9.554 9.545 ( -9.843 -5.683 5.354) 12.564 9.636 ( -7.095 -4.096 -4.409) 9.304 9.904 ( 7.775 4.489 6.287) 10.960 9.940 ( 5.629 3.250 -3.437) 7.353 10.390 ( -3.210 -1.854 -0.676) 3.768 10.397 ( -3.741 -2.160 -2.768) 5.131 10.603 ( 5.628 3.249 2.317) 6.899 10.647 ( 7.972 4.603 -1.820) 9.383 11.574 ( -1.935 -1.117 1.543) 2.715 11.592 ( -3.015 -1.741 -2.192) 4.114 11.619 ( -0.716 -0.414 3.648) 3.740 11.636 ( 0.659 0.380 2.888) 2.987 11.680 ( 1.169 0.675 -4.792) 4.979 11.700 ( 2.132 1.231 -4.095) 4.778 13.184 ( -0.157 -0.091 4.331) 4.335 13.217 ( 0.667 0.385 -0.771) 1.089 14.986 ( -5.139 -2.967 10.810) 12.332 14.995 ( -8.457 -4.883 9.297) 13.484 15.096 ( -5.692 -3.286 -0.936) 6.639 15.143 ( -5.791 -3.344 -11.497) 13.300 15.517 ( 7.732 4.464 9.830) 13.279 15.617 ( -3.150 -1.819 -15.298) 15.725 16.154 ( -7.224 -4.171 5.110) 9.782 16.249 ( -3.689 -2.130 -4.590) 6.262 16.386 ( 0.736 0.425 6.297) 6.354 16.541 ( 8.397 4.848 -5.597) 11.196 16.568 ( 0.920 0.531 3.114) 3.290 16.639 ( 5.052 2.917 -1.813) 6.109 =================== 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 3/22638 10.0 1065.890 1065.890 1674.407 0.000 -0.000 -0.000 3/22638 20.0 218.695 218.695 300.010 0.000 -0.000 -0.000 3/22638 30.0 76.733 76.733 104.412 0.000 -0.000 -0.000 3/22638 40.0 39.880 39.880 55.036 0.000 -0.000 -0.000 3/22638 50.0 25.459 25.459 35.778 0.000 -0.000 -0.000 3/22638 60.0 18.252 18.252 26.084 0.000 -0.000 -0.000 3/22638 70.0 14.054 14.054 20.365 0.000 -0.000 -0.000 3/22638 80.0 11.351 11.351 16.625 0.000 -0.000 -0.000 3/22638 90.0 9.486 9.486 14.004 0.000 -0.000 -0.000 3/22638 100.0 8.133 8.133 12.074 0.000 -0.000 -0.000 3/22638 110.0 7.112 7.112 10.600 0.000 -0.000 -0.000 3/22638 120.0 6.319 6.319 9.441 0.000 -0.000 -0.000 3/22638 130.0 5.687 5.687 8.508 0.000 -0.000 -0.000 3/22638 140.0 5.172 5.172 7.743 0.000 -0.000 -0.000 3/22638 150.0 4.746 4.746 7.105 0.000 -0.000 -0.000 3/22638 160.0 4.387 4.387 6.566 0.000 -0.000 -0.000 3/22638 170.0 4.081 4.081 6.104 0.000 -0.000 -0.000 3/22638 180.0 3.817 3.817 5.705 0.000 -0.000 -0.000 3/22638 190.0 3.586 3.586 5.356 0.000 -0.000 -0.000 3/22638 200.0 3.384 3.384 5.049 0.000 -0.000 -0.000 3/22638 210.0 3.204 3.204 4.776 0.000 -0.000 -0.000 3/22638 220.0 3.043 3.043 4.532 0.000 -0.000 -0.000 3/22638 230.0 2.899 2.899 4.313 0.000 -0.000 -0.000 3/22638 240.0 2.768 2.768 4.114 0.000 -0.000 -0.000 3/22638 250.0 2.649 2.649 3.934 0.000 -0.000 -0.000 3/22638 260.0 2.541 2.541 3.769 0.000 -0.000 -0.000 3/22638 270.0 2.441 2.441 3.618 0.000 -0.000 -0.000 3/22638 280.0 2.349 2.349 3.479 0.000 -0.000 -0.000 3/22638 290.0 2.264 2.264 3.351 0.000 -0.000 -0.000 3/22638 300.0 2.185 2.185 3.232 0.000 -0.000 -0.000 3/22638 310.0 2.112 2.112 3.121 0.000 -0.000 -0.000 3/22638 320.0 2.044 2.044 3.018 0.000 -0.000 -0.000 3/22638 330.0 1.980 1.980 2.922 0.000 -0.000 -0.000 3/22638 340.0 1.920 1.920 2.832 0.000 -0.000 -0.000 3/22638 350.0 1.863 1.863 2.747 0.000 -0.000 -0.000 3/22638 360.0 1.810 1.810 2.667 0.000 -0.000 -0.000 3/22638 370.0 1.760 1.760 2.592 0.000 -0.000 -0.000 3/22638 380.0 1.713 1.713 2.522 0.000 -0.000 -0.000 3/22638 390.0 1.668 1.668 2.455 0.000 -0.000 -0.000 3/22638 400.0 1.626 1.626 2.391 0.000 -0.000 -0.000 3/22638 410.0 1.585 1.585 2.331 0.000 -0.000 -0.000 3/22638 420.0 1.547 1.547 2.274 0.000 -0.000 -0.000 3/22638 430.0 1.511 1.511 2.219 0.000 -0.000 -0.000 3/22638 440.0 1.476 1.476 2.167 0.000 -0.000 -0.000 3/22638 450.0 1.443 1.443 2.118 0.000 -0.000 -0.000 3/22638 460.0 1.411 1.411 2.071 0.000 -0.000 -0.000 3/22638 470.0 1.380 1.380 2.026 0.000 -0.000 -0.000 3/22638 480.0 1.351 1.351 1.983 0.000 -0.000 -0.000 3/22638 490.0 1.324 1.324 1.941 0.000 -0.000 -0.000 3/22638 500.0 1.297 1.297 1.902 0.000 -0.000 -0.000 3/22638 510.0 1.271 1.271 1.864 0.000 -0.000 -0.000 3/22638 520.0 1.247 1.247 1.827 0.000 -0.000 -0.000 3/22638 530.0 1.223 1.223 1.792 0.000 -0.000 -0.000 3/22638 540.0 1.200 1.200 1.758 0.000 -0.000 -0.000 3/22638 550.0 1.178 1.178 1.726 0.000 -0.000 -0.000 3/22638 560.0 1.157 1.157 1.694 0.000 -0.000 -0.000 3/22638 570.0 1.137 1.137 1.664 0.000 -0.000 -0.000 3/22638 580.0 1.117 1.117 1.635 0.000 -0.000 -0.000 3/22638 590.0 1.098 1.098 1.607 0.000 -0.000 -0.000 3/22638 600.0 1.079 1.079 1.580 0.000 -0.000 -0.000 3/22638 610.0 1.062 1.062 1.554 0.000 -0.000 -0.000 3/22638 620.0 1.044 1.044 1.528 0.000 -0.000 -0.000 3/22638 630.0 1.028 1.028 1.504 0.000 -0.000 -0.000 3/22638 640.0 1.012 1.012 1.480 0.000 -0.000 -0.000 3/22638 650.0 0.996 0.996 1.457 0.000 -0.000 -0.000 3/22638 660.0 0.981 0.981 1.435 0.000 -0.000 -0.000 3/22638 670.0 0.966 0.966 1.413 0.000 -0.000 -0.000 3/22638 680.0 0.952 0.952 1.392 0.000 -0.000 -0.000 3/22638 690.0 0.938 0.938 1.372 0.000 -0.000 -0.000 3/22638 700.0 0.925 0.925 1.352 0.000 -0.000 -0.000 3/22638 710.0 0.912 0.912 1.333 0.000 -0.000 -0.000 3/22638 720.0 0.899 0.899 1.314 0.000 -0.000 -0.000 3/22638 730.0 0.887 0.887 1.296 0.000 -0.000 -0.000 3/22638 740.0 0.875 0.875 1.278 0.000 -0.000 -0.000 3/22638 750.0 0.863 0.863 1.261 0.000 -0.000 -0.000 3/22638 760.0 0.852 0.852 1.244 0.000 -0.000 -0.000 3/22638 770.0 0.840 0.840 1.228 0.000 -0.000 -0.000 3/22638 780.0 0.830 0.830 1.212 0.000 -0.000 -0.000 3/22638 790.0 0.819 0.819 1.197 0.000 -0.000 -0.000 3/22638 800.0 0.809 0.809 1.182 0.000 -0.000 -0.000 3/22638 810.0 0.799 0.799 1.167 0.000 -0.000 -0.000 3/22638 820.0 0.789 0.789 1.153 0.000 -0.000 -0.000 3/22638 830.0 0.780 0.780 1.139 0.000 -0.000 -0.000 3/22638 840.0 0.770 0.770 1.125 0.000 -0.000 -0.000 3/22638 850.0 0.761 0.761 1.112 0.000 -0.000 -0.000 3/22638 860.0 0.752 0.752 1.099 0.000 -0.000 -0.000 3/22638 870.0 0.744 0.744 1.086 0.000 -0.000 -0.000 3/22638 880.0 0.735 0.735 1.074 0.000 -0.000 -0.000 3/22638 890.0 0.727 0.727 1.061 0.000 -0.000 -0.000 3/22638 900.0 0.719 0.719 1.050 0.000 -0.000 -0.000 3/22638 910.0 0.711 0.711 1.038 0.000 -0.000 -0.000 3/22638 920.0 0.703 0.703 1.027 0.000 -0.000 -0.000 3/22638 930.0 0.696 0.696 1.016 0.000 -0.000 -0.000 3/22638 940.0 0.688 0.688 1.005 0.000 -0.000 -0.000 3/22638 950.0 0.681 0.681 0.994 0.000 -0.000 -0.000 3/22638 960.0 0.674 0.674 0.984 0.000 -0.000 -0.000 3/22638 970.0 0.667 0.667 0.973 0.000 -0.000 -0.000 3/22638 980.0 0.660 0.660 0.964 0.000 -0.000 -0.000 3/22638 990.0 0.654 0.654 0.954 0.000 -0.000 -0.000 3/22638 1000.0 0.647 0.647 0.944 0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:20:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|