----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:30:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/m (12) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.507709610612284 -5.499936390000000 0.000000000000000 b 6.507709610612284 5.499936390000000 0.000000000000000 c -1.738018751043211 0.000000000000000 8.175706929365223 Atomic positions (fractional): *1 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 2 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 *3 Hg 0.27008245508676 0.63656636709903 0.23319116899253 200.590 *4 Hg 0.27210377057103 0.27210377057103 0.86548110639692 200.590 5 Hg 0.72991754491324 0.36343363290097 0.76680883100747 200.590 6 Hg 0.72789622942898 0.72789622942898 0.13451889360308 200.590 7 Hg 0.36343363290097 0.72991754491324 0.76680883100747 200.590 *8 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 9 Hg 0.63656636709903 0.27008245508676 0.23319116899253 200.590 *10 P 0.07858320464070 0.76008369909446 0.42196866656610 30.974 *11 P 0.56290892762068 0.56290892762068 0.93372264982291 30.974 12 P 0.43709107237932 0.43709107237932 0.06627735017709 30.974 *13 P 0.91551746832034 0.91551746832034 0.25829352483533 30.974 14 P 0.23991630090554 0.92141679535930 0.57803133343390 30.974 15 P 0.76008369909446 0.07858320464070 0.42196866656610 30.974 16 P 0.92141679535930 0.23991630090554 0.57803133343390 30.974 17 P 0.08448253167966 0.08448253167966 0.74170647516467 30.974 *18 I 0.63787089042947 0.03870336694734 0.85146274941151 126.904 *19 I 0.35438894287626 0.35438894287626 0.53621545633576 126.904 20 I 0.36212910957053 0.96129663305266 0.14853725058849 126.904 21 I 0.03870336694734 0.63787089042947 0.85146274941151 126.904 22 I 0.96129663305266 0.36212910957053 0.14853725058849 126.904 23 I 0.64561105712374 0.64561105712374 0.46378454366424 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.015419221224567 0.000000000000000 0.000000000000000 b 0.000000000000000 10.999872780000000 0.000000000000000 c -1.738018751043211 0.000000000000000 8.175706929365223 Atomic positions (fractional): *1 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 2 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 2 3 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 4 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 2 *5 Hg 0.45332441109290 0.18324195600613 0.23319116899253 200.590 > 3 *6 Hg 0.27210377057103 0.00000000000000 0.86548110639692 200.590 > 4 7 Hg 0.54667558890710 0.81675804399386 0.76680883100747 200.590 > 5 8 Hg 0.72789622942898 0.00000000000000 0.13451889360308 200.590 > 6 9 Hg 0.54667558890710 0.18324195600613 0.76680883100747 200.590 > 7 *10 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 8 11 Hg 0.45332441109290 0.81675804399386 0.23319116899253 200.590 > 9 12 Hg 0.95332441109290 0.68324195600614 0.23319116899253 200.590 > 3 13 Hg 0.77210377057102 0.50000000000000 0.86548110639692 200.590 > 4 14 Hg 0.04667558890710 0.31675804399386 0.76680883100747 200.590 > 5 15 Hg 0.22789622942898 0.50000000000000 0.13451889360308 200.590 > 6 16 Hg 0.04667558890710 0.68324195600614 0.76680883100747 200.590 > 7 17 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 8 18 Hg 0.95332441109290 0.31675804399386 0.23319116899253 200.590 > 9 *19 P 0.41933345186758 0.34075024722688 0.42196866656610 30.974 > 10 *20 P 0.56290892762068 0.00000000000000 0.93372264982291 30.974 > 11 21 P 0.43709107237932 0.00000000000000 0.06627735017709 30.974 > 12 *22 P 0.91551746832034 0.00000000000000 0.25829352483533 30.974 > 13 23 P 0.58066654813242 0.34075024722688 0.57803133343390 30.974 > 14 24 P 0.41933345186758 0.65924975277312 0.42196866656610 30.974 > 15 25 P 0.58066654813242 0.65924975277312 0.57803133343390 30.974 > 16 26 P 0.08448253167966 0.00000000000000 0.74170647516467 30.974 > 17 27 P 0.91933345186758 0.84075024722688 0.42196866656610 30.974 > 10 28 P 0.06290892762068 0.50000000000000 0.93372264982291 30.974 > 11 29 P 0.93709107237932 0.50000000000000 0.06627735017709 30.974 > 12 30 P 0.41551746832034 0.50000000000000 0.25829352483533 30.974 > 13 31 P 0.08066654813242 0.84075024722688 0.57803133343390 30.974 > 14 32 P 0.91933345186758 0.15924975277312 0.42196866656610 30.974 > 15 33 P 0.08066654813242 0.15924975277312 0.57803133343390 30.974 > 16 34 P 0.58448253167966 0.50000000000000 0.74170647516467 30.974 > 17 *35 I 0.33828712868840 0.70041623825894 0.85146274941151 126.904 > 18 *36 I 0.35438894287626 0.00000000000000 0.53621545633576 126.904 > 19 37 I 0.66171287131160 0.29958376174106 0.14853725058849 126.904 > 20 38 I 0.33828712868840 0.29958376174106 0.85146274941151 126.904 > 21 39 I 0.66171287131160 0.70041623825894 0.14853725058849 126.904 > 22 40 I 0.64561105712374 0.00000000000000 0.46378454366424 126.904 > 23 41 I 0.83828712868840 0.20041623825894 0.85146274941151 126.904 > 18 42 I 0.85438894287626 0.50000000000000 0.53621545633576 126.904 > 19 43 I 0.16171287131160 0.79958376174106 0.14853725058849 126.904 > 20 44 I 0.83828712868840 0.79958376174106 0.85146274941151 126.904 > 21 45 I 0.16171287131160 0.20041623825894 0.14853725058849 126.904 > 22 46 I 0.14561105712374 0.50000000000000 0.46378454366424 126.904 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.015419221224567 0.000000000000000 0.000000000000000 b 0.000000000000000 10.999872780000000 0.000000000000000 c -3.476037502086422 0.000000000000000 16.351413858730446 Atomic positions (fractional): *1 Ag 0.75000000000000 0.75000000000000 0.25000000000000 107.868 > 1 2 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 > 1 3 Ag 0.75000000000000 0.25000000000000 0.25000000000000 107.868 > 2 4 Ag 0.75000000000000 0.25000000000000 0.75000000000000 107.868 > 2 5 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 > 1 6 Ag 0.25000000000000 0.25000000000000 0.75000000000000 107.868 > 1 7 Ag 0.25000000000000 0.75000000000000 0.25000000000000 107.868 > 2 8 Ag 0.25000000000000 0.75000000000000 0.75000000000000 107.868 > 2 *9 Hg 0.45332441109290 0.18324195600613 0.11659558449627 200.590 > 3 10 Hg 0.45332441109290 0.18324195600613 0.61659558449626 200.590 > 3 *11 Hg 0.27210377057103 0.00000000000000 0.43274055319846 200.590 > 4 12 Hg 0.27210377057103 0.00000000000000 0.93274055319846 200.590 > 4 13 Hg 0.54667558890710 0.81675804399386 0.38340441550373 200.590 > 5 14 Hg 0.54667558890710 0.81675804399386 0.88340441550374 200.590 > 5 15 Hg 0.72789622942898 0.00000000000000 0.06725944680154 200.590 > 6 16 Hg 0.72789622942898 0.00000000000000 0.56725944680154 200.590 > 6 17 Hg 0.54667558890710 0.18324195600613 0.38340441550373 200.590 > 7 18 Hg 0.54667558890710 0.18324195600613 0.88340441550374 200.590 > 7 *19 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 8 20 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 8 21 Hg 0.45332441109290 0.81675804399386 0.11659558449627 200.590 > 9 22 Hg 0.45332441109290 0.81675804399386 0.61659558449626 200.590 > 9 23 Hg 0.95332441109290 0.68324195600614 0.11659558449627 200.590 > 3 24 Hg 0.95332441109290 0.68324195600614 0.61659558449626 200.590 > 3 25 Hg 0.77210377057102 0.50000000000000 0.43274055319846 200.590 > 4 26 Hg 0.77210377057102 0.50000000000000 0.93274055319846 200.590 > 4 27 Hg 0.04667558890710 0.31675804399386 0.38340441550373 200.590 > 5 28 Hg 0.04667558890710 0.31675804399386 0.88340441550374 200.590 > 5 29 Hg 0.22789622942898 0.50000000000000 0.06725944680154 200.590 > 6 30 Hg 0.22789622942898 0.50000000000000 0.56725944680154 200.590 > 6 31 Hg 0.04667558890710 0.68324195600614 0.38340441550373 200.590 > 7 32 Hg 0.04667558890710 0.68324195600614 0.88340441550374 200.590 > 7 33 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 8 34 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 8 35 Hg 0.95332441109290 0.31675804399386 0.11659558449627 200.590 > 9 36 Hg 0.95332441109290 0.31675804399386 0.61659558449626 200.590 > 9 *37 P 0.41933345186758 0.34075024722688 0.21098433328305 30.974 > 10 38 P 0.41933345186758 0.34075024722688 0.71098433328305 30.974 > 10 *39 P 0.56290892762068 0.00000000000000 0.46686132491146 30.974 > 11 40 P 0.56290892762068 0.00000000000000 0.96686132491146 30.974 > 11 41 P 0.43709107237932 0.00000000000000 0.03313867508854 30.974 > 12 42 P 0.43709107237932 0.00000000000000 0.53313867508854 30.974 > 12 *43 P 0.91551746832034 0.00000000000000 0.12914676241766 30.974 > 13 44 P 0.91551746832034 0.00000000000000 0.62914676241766 30.974 > 13 45 P 0.58066654813242 0.34075024722688 0.28901566671695 30.974 > 14 46 P 0.58066654813242 0.34075024722688 0.78901566671695 30.974 > 14 47 P 0.41933345186758 0.65924975277312 0.21098433328305 30.974 > 15 48 P 0.41933345186758 0.65924975277312 0.71098433328305 30.974 > 15 49 P 0.58066654813242 0.65924975277312 0.28901566671695 30.974 > 16 50 P 0.58066654813242 0.65924975277312 0.78901566671695 30.974 > 16 51 P 0.08448253167966 0.00000000000000 0.37085323758234 30.974 > 17 52 P 0.08448253167966 0.00000000000000 0.87085323758234 30.974 > 17 53 P 0.91933345186758 0.84075024722688 0.21098433328305 30.974 > 10 54 P 0.91933345186758 0.84075024722688 0.71098433328305 30.974 > 10 55 P 0.06290892762068 0.50000000000000 0.46686132491146 30.974 > 11 56 P 0.06290892762068 0.50000000000000 0.96686132491146 30.974 > 11 57 P 0.93709107237932 0.50000000000000 0.03313867508854 30.974 > 12 58 P 0.93709107237932 0.50000000000000 0.53313867508854 30.974 > 12 59 P 0.41551746832034 0.50000000000000 0.12914676241766 30.974 > 13 60 P 0.41551746832034 0.50000000000000 0.62914676241766 30.974 > 13 61 P 0.08066654813242 0.84075024722688 0.28901566671695 30.974 > 14 62 P 0.08066654813242 0.84075024722688 0.78901566671695 30.974 > 14 63 P 0.91933345186758 0.15924975277312 0.21098433328305 30.974 > 15 64 P 0.91933345186758 0.15924975277312 0.71098433328305 30.974 > 15 65 P 0.08066654813242 0.15924975277312 0.28901566671695 30.974 > 16 66 P 0.08066654813242 0.15924975277312 0.78901566671695 30.974 > 16 67 P 0.58448253167966 0.50000000000000 0.37085323758234 30.974 > 17 68 P 0.58448253167966 0.50000000000000 0.87085323758234 30.974 > 17 *69 I 0.33828712868840 0.70041623825894 0.42573137470576 126.904 > 18 70 I 0.33828712868840 0.70041623825894 0.92573137470576 126.904 > 18 *71 I 0.35438894287626 0.00000000000000 0.26810772816788 126.904 > 19 72 I 0.35438894287626 0.00000000000000 0.76810772816788 126.904 > 19 73 I 0.66171287131160 0.29958376174106 0.07426862529424 126.904 > 20 74 I 0.66171287131160 0.29958376174106 0.57426862529424 126.904 > 20 75 I 0.33828712868840 0.29958376174106 0.42573137470576 126.904 > 21 76 I 0.33828712868840 0.29958376174106 0.92573137470576 126.904 > 21 77 I 0.66171287131160 0.70041623825894 0.07426862529424 126.904 > 22 78 I 0.66171287131160 0.70041623825894 0.57426862529424 126.904 > 22 79 I 0.64561105712374 0.00000000000000 0.23189227183212 126.904 > 23 80 I 0.64561105712374 0.00000000000000 0.73189227183212 126.904 > 23 81 I 0.83828712868840 0.20041623825894 0.42573137470576 126.904 > 18 82 I 0.83828712868840 0.20041623825894 0.92573137470576 126.904 > 18 83 I 0.85438894287626 0.50000000000000 0.26810772816788 126.904 > 19 84 I 0.85438894287626 0.50000000000000 0.76810772816788 126.904 > 19 85 I 0.16171287131160 0.79958376174106 0.07426862529424 126.904 > 20 86 I 0.16171287131160 0.79958376174106 0.57426862529424 126.904 > 20 87 I 0.83828712868840 0.79958376174106 0.42573137470576 126.904 > 21 88 I 0.83828712868840 0.79958376174106 0.92573137470576 126.904 > 21 89 I 0.16171287131160 0.20041623825894 0.07426862529424 126.904 > 22 90 I 0.16171287131160 0.20041623825894 0.57426862529424 126.904 > 22 91 I 0.14561105712374 0.50000000000000 0.23189227183212 126.904 > 23 92 I 0.14561105712374 0.50000000000000 0.73189227183212 126.904 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.3956808 0.0000000 -0.1255452 0.0000000 12.6252157 0.0000000 -0.1255449 0.0000000 14.9668183 -------------------------- Born effective charges -------------------------- 1 Ag 0.9612124 -0.2204022 0.3499175 -0.5003383 1.8533153 -0.0153970 0.5602928 -0.1407285 1.9456242 2 Ag 0.9612124 0.2204022 0.3499175 0.5003383 1.8533153 0.0153970 0.5602928 0.1407285 1.9456242 3 Hg 1.7474496 0.0808574 0.0503442 -0.1392305 2.0009444 0.2699996 -0.1694762 0.0762750 1.8244453 4 Hg 2.1661452 0.0000000 0.0446636 0.0000000 1.7508139 0.0000000 0.3087745 0.0000000 1.7608246 5 Hg 1.7474496 0.0808574 0.0503442 -0.1392305 2.0009444 0.2699996 -0.1694762 0.0762750 1.8244453 6 Hg 2.1661452 0.0000000 0.0446636 0.0000000 1.7508139 0.0000000 0.3087745 0.0000000 1.7608246 7 Hg 1.7474496 -0.0808574 0.0503442 0.1392305 2.0009444 -0.2699996 -0.1694762 -0.0762750 1.8244453 8 Hg 2.8011909 0.0000000 -0.3484510 0.0000000 3.0341852 0.0000000 -0.1113521 0.0000000 2.7493444 9 Hg 1.7474496 -0.0808574 0.0503442 0.1392305 2.0009444 -0.2699996 -0.1694762 -0.0762750 1.8244453 10 P -0.3466310 -0.1924289 -0.0155020 0.2871149 -0.7579413 -0.6961605 0.5535564 -0.0193073 -0.4615272 11 P -0.5771793 0.0000000 -0.2945491 0.0000000 -1.1269581 0.0000000 -0.3102118 0.0000000 -0.9207112 12 P -0.5771793 0.0000000 -0.2945491 0.0000000 -1.1269581 0.0000000 -0.3102118 0.0000000 -0.9207112 13 P -0.8854168 0.0000000 0.3372535 0.0000000 0.3539814 0.0000000 -0.6065686 0.0000000 -0.9605199 14 P -0.3466310 0.1924289 -0.0155020 -0.2871149 -0.7579413 0.6961605 0.5535564 0.0193073 -0.4615272 15 P -0.3466310 0.1924289 -0.0155020 -0.2871149 -0.7579413 0.6961605 0.5535564 0.0193073 -0.4615272 16 P -0.3466310 -0.1924289 -0.0155020 0.2871149 -0.7579413 -0.6961605 0.5535564 -0.0193073 -0.4615272 17 P -0.8854168 0.0000000 0.3372535 0.0000000 0.3539814 0.0000000 -0.6065686 0.0000000 -0.9605199 18 I -2.0563523 0.0194703 -0.3085154 0.2330368 -2.2754993 0.2164212 -0.2541933 0.3614538 -1.8772907 19 I -1.7542895 0.0000000 0.2842865 0.0000000 -2.2832526 0.0000000 -0.1563845 0.0000000 -2.1711447 20 I -2.0563523 0.0194703 -0.3085154 0.2330368 -2.2754993 0.2164212 -0.2541933 0.3614538 -1.8772907 21 I -2.0563523 -0.0194703 -0.3085154 -0.2330368 -2.2754993 -0.2164212 -0.2541933 -0.3614538 -1.8772907 22 I -2.0563523 -0.0194703 -0.3085154 -0.2330368 -2.2754993 -0.2164212 -0.2541933 -0.3614538 -1.8772907 23 I -1.7542895 0.0000000 0.2842865 0.0000000 -2.2832526 0.0000000 -0.1563845 0.0000000 -2.1711447 ---------------------------------------------------------------------------- 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: 276/276 Permutation basis: 10968/10968 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2582 Number of blocks in projector: 2582 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 616 Use submatrix version of eigh solver. (1) Block: 500 / 616 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 616 / 616 (1) 107 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 354 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 354 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 354 Use standard eigh solver. Tree of FC basis block matrices: - (2582, 2522), data: False |-- (354, 345), data: True |-- (354, 345), data: True |-- (354, 345), data: True |-- (452, 444), data: True |-- (452, 444), data: True |-- (616, 599), data: False |-- (616, 9), data: (616, 26) @ (26, 9) |-- (116, 107), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 92 / 92 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.636 Solver_block: 200 / 720 - Time: 0.544 Solver_block: 300 / 720 - Time: 0.546 Solver_block: 400 / 720 - Time: 0.543 Solver_block: 500 / 720 - Time: 0.552 Solver_block: 600 / 720 - Time: 0.536 Solver_block: 700 / 720 - Time: 0.543 Solver_block: 720 / 720 - Time: 0.207 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.218 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 276/276 Permutation basis: 10968/10968 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2582 Number of blocks in projector: 2582 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 616 Use submatrix version of eigh solver. (1) Block: 500 / 616 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 616 / 616 (1) 107 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 452 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 354 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 354 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 354 Use standard eigh solver. Tree of FC basis block matrices: - (2582, 2522), data: False |-- (354, 345), data: True |-- (354, 345), data: True |-- (354, 345), data: True |-- (452, 444), data: True |-- (452, 444), data: True |-- (616, 599), data: False |-- (616, 9), data: (616, 26) @ (26, 9) |-- (116, 107), data: True |-- (500, 483), data: False |-- (500, 17), data: (500, 34) @ (34, 17) |-- (250, 233), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 21:30:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:30:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/m (12) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.507709610612284 -5.499936390000000 0.000000000000000 b 6.507709610612284 5.499936390000000 0.000000000000000 c -1.738018751043211 0.000000000000000 8.175706929365223 Atomic positions (fractional): 1 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 2 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 3 Hg 0.27008245508676 0.63656636709903 0.23319116899253 200.590 4 Hg 0.27210377057103 0.27210377057103 0.86548110639692 200.590 5 Hg 0.72991754491324 0.36343363290097 0.76680883100747 200.590 6 Hg 0.72789622942898 0.72789622942898 0.13451889360308 200.590 7 Hg 0.36343363290097 0.72991754491324 0.76680883100747 200.590 8 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 9 Hg 0.63656636709903 0.27008245508676 0.23319116899253 200.590 10 P 0.07858320464070 0.76008369909446 0.42196866656610 30.974 11 P 0.56290892762068 0.56290892762068 0.93372264982291 30.974 12 P 0.43709107237932 0.43709107237932 0.06627735017709 30.974 13 P 0.91551746832034 0.91551746832034 0.25829352483533 30.974 14 P 0.23991630090554 0.92141679535930 0.57803133343390 30.974 15 P 0.76008369909446 0.07858320464070 0.42196866656610 30.974 16 P 0.92141679535930 0.23991630090554 0.57803133343390 30.974 17 P 0.08448253167966 0.08448253167966 0.74170647516467 30.974 18 I 0.63787089042947 0.03870336694734 0.85146274941151 126.904 19 I 0.35438894287626 0.35438894287626 0.53621545633576 126.904 20 I 0.36212910957053 0.96129663305266 0.14853725058849 126.904 21 I 0.03870336694734 0.63787089042947 0.85146274941151 126.904 22 I 0.96129663305266 0.36212910957053 0.14853725058849 126.904 23 I 0.64561105712374 0.64561105712374 0.46378454366424 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.015419221224567 0.000000000000000 0.000000000000000 b 0.000000000000000 10.999872780000000 0.000000000000000 c -3.476037502086422 0.000000000000000 16.351413858730446 Atomic positions (fractional): 1 Ag 0.75000000000000 0.75000000000000 0.25000000000000 107.868 > 1 2 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 > 1 3 Ag 0.75000000000000 0.25000000000000 0.25000000000000 107.868 > 3 4 Ag 0.75000000000000 0.25000000000000 0.75000000000000 107.868 > 3 5 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 > 1 6 Ag 0.25000000000000 0.25000000000000 0.75000000000000 107.868 > 1 7 Ag 0.25000000000000 0.75000000000000 0.25000000000000 107.868 > 3 8 Ag 0.25000000000000 0.75000000000000 0.75000000000000 107.868 > 3 9 Hg 0.45332441109290 0.18324195600613 0.11659558449627 200.590 > 9 10 Hg 0.45332441109290 0.18324195600613 0.61659558449626 200.590 > 9 11 Hg 0.27210377057103 0.00000000000000 0.43274055319846 200.590 > 11 12 Hg 0.27210377057103 0.00000000000000 0.93274055319846 200.590 > 11 13 Hg 0.54667558890710 0.81675804399386 0.38340441550373 200.590 > 13 14 Hg 0.54667558890710 0.81675804399386 0.88340441550374 200.590 > 13 15 Hg 0.72789622942898 0.00000000000000 0.06725944680154 200.590 > 15 16 Hg 0.72789622942898 0.00000000000000 0.56725944680154 200.590 > 15 17 Hg 0.54667558890710 0.18324195600613 0.38340441550373 200.590 > 17 18 Hg 0.54667558890710 0.18324195600613 0.88340441550374 200.590 > 17 19 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 19 20 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 19 21 Hg 0.45332441109290 0.81675804399386 0.11659558449627 200.590 > 21 22 Hg 0.45332441109290 0.81675804399386 0.61659558449626 200.590 > 21 23 Hg 0.95332441109290 0.68324195600614 0.11659558449627 200.590 > 9 24 Hg 0.95332441109290 0.68324195600614 0.61659558449626 200.590 > 9 25 Hg 0.77210377057102 0.50000000000000 0.43274055319846 200.590 > 11 26 Hg 0.77210377057102 0.50000000000000 0.93274055319846 200.590 > 11 27 Hg 0.04667558890710 0.31675804399386 0.38340441550373 200.590 > 13 28 Hg 0.04667558890710 0.31675804399386 0.88340441550374 200.590 > 13 29 Hg 0.22789622942898 0.50000000000000 0.06725944680154 200.590 > 15 30 Hg 0.22789622942898 0.50000000000000 0.56725944680154 200.590 > 15 31 Hg 0.04667558890710 0.68324195600614 0.38340441550373 200.590 > 17 32 Hg 0.04667558890710 0.68324195600614 0.88340441550374 200.590 > 17 33 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 19 34 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 19 35 Hg 0.95332441109290 0.31675804399386 0.11659558449627 200.590 > 21 36 Hg 0.95332441109290 0.31675804399386 0.61659558449626 200.590 > 21 37 P 0.41933345186758 0.34075024722688 0.21098433328305 30.974 > 37 38 P 0.41933345186758 0.34075024722688 0.71098433328305 30.974 > 37 39 P 0.56290892762068 0.00000000000000 0.46686132491146 30.974 > 39 40 P 0.56290892762068 0.00000000000000 0.96686132491146 30.974 > 39 41 P 0.43709107237932 0.00000000000000 0.03313867508854 30.974 > 41 42 P 0.43709107237932 0.00000000000000 0.53313867508854 30.974 > 41 43 P 0.91551746832034 0.00000000000000 0.12914676241766 30.974 > 43 44 P 0.91551746832034 0.00000000000000 0.62914676241766 30.974 > 43 45 P 0.58066654813242 0.34075024722688 0.28901566671695 30.974 > 45 46 P 0.58066654813242 0.34075024722688 0.78901566671695 30.974 > 45 47 P 0.41933345186758 0.65924975277312 0.21098433328305 30.974 > 47 48 P 0.41933345186758 0.65924975277312 0.71098433328305 30.974 > 47 49 P 0.58066654813242 0.65924975277312 0.28901566671695 30.974 > 49 50 P 0.58066654813242 0.65924975277312 0.78901566671695 30.974 > 49 51 P 0.08448253167966 0.00000000000000 0.37085323758234 30.974 > 51 52 P 0.08448253167966 0.00000000000000 0.87085323758234 30.974 > 51 53 P 0.91933345186758 0.84075024722688 0.21098433328305 30.974 > 37 54 P 0.91933345186758 0.84075024722688 0.71098433328305 30.974 > 37 55 P 0.06290892762068 0.50000000000000 0.46686132491146 30.974 > 39 56 P 0.06290892762068 0.50000000000000 0.96686132491146 30.974 > 39 57 P 0.93709107237932 0.50000000000000 0.03313867508854 30.974 > 41 58 P 0.93709107237932 0.50000000000000 0.53313867508854 30.974 > 41 59 P 0.41551746832034 0.50000000000000 0.12914676241766 30.974 > 43 60 P 0.41551746832034 0.50000000000000 0.62914676241766 30.974 > 43 61 P 0.08066654813242 0.84075024722688 0.28901566671695 30.974 > 45 62 P 0.08066654813242 0.84075024722688 0.78901566671695 30.974 > 45 63 P 0.91933345186758 0.15924975277312 0.21098433328305 30.974 > 47 64 P 0.91933345186758 0.15924975277312 0.71098433328305 30.974 > 47 65 P 0.08066654813242 0.15924975277312 0.28901566671695 30.974 > 49 66 P 0.08066654813242 0.15924975277312 0.78901566671695 30.974 > 49 67 P 0.58448253167966 0.50000000000000 0.37085323758234 30.974 > 51 68 P 0.58448253167966 0.50000000000000 0.87085323758234 30.974 > 51 69 I 0.33828712868840 0.70041623825894 0.42573137470576 126.904 > 69 70 I 0.33828712868840 0.70041623825894 0.92573137470576 126.904 > 69 71 I 0.35438894287626 0.00000000000000 0.26810772816788 126.904 > 71 72 I 0.35438894287626 0.00000000000000 0.76810772816788 126.904 > 71 73 I 0.66171287131160 0.29958376174106 0.07426862529424 126.904 > 73 74 I 0.66171287131160 0.29958376174106 0.57426862529424 126.904 > 73 75 I 0.33828712868840 0.29958376174106 0.42573137470576 126.904 > 75 76 I 0.33828712868840 0.29958376174106 0.92573137470576 126.904 > 75 77 I 0.66171287131160 0.70041623825894 0.07426862529424 126.904 > 77 78 I 0.66171287131160 0.70041623825894 0.57426862529424 126.904 > 77 79 I 0.64561105712374 0.00000000000000 0.23189227183212 126.904 > 79 80 I 0.64561105712374 0.00000000000000 0.73189227183212 126.904 > 79 81 I 0.83828712868840 0.20041623825894 0.42573137470576 126.904 > 69 82 I 0.83828712868840 0.20041623825894 0.92573137470576 126.904 > 69 83 I 0.85438894287626 0.50000000000000 0.26810772816788 126.904 > 71 84 I 0.85438894287626 0.50000000000000 0.76810772816788 126.904 > 71 85 I 0.16171287131160 0.79958376174106 0.07426862529424 126.904 > 73 86 I 0.16171287131160 0.79958376174106 0.57426862529424 126.904 > 73 87 I 0.83828712868840 0.79958376174106 0.42573137470576 126.904 > 75 88 I 0.83828712868840 0.79958376174106 0.92573137470576 126.904 > 75 89 I 0.16171287131160 0.20041623825894 0.07426862529424 126.904 > 77 90 I 0.16171287131160 0.20041623825894 0.57426862529424 126.904 > 77 91 I 0.14561105712374 0.50000000000000 0.23189227183212 126.904 > 79 92 I 0.14561105712374 0.50000000000000 0.73189227183212 126.904 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.3956808 0.0000000 -0.1255452 0.0000000 12.6252157 0.0000000 -0.1255449 0.0000000 14.9668183 -------------------------- Born effective charges -------------------------- 1 Ag 0.9612124 -0.2204022 0.3499175 -0.5003383 1.8533153 -0.0153970 0.5602928 -0.1407285 1.9456242 2 Ag 0.9612124 0.2204022 0.3499175 0.5003383 1.8533153 0.0153970 0.5602928 0.1407285 1.9456242 3 Hg 1.7474496 0.0808574 0.0503442 -0.1392305 2.0009444 0.2699996 -0.1694762 0.0762750 1.8244453 4 Hg 2.1661452 0.0000000 0.0446636 0.0000000 1.7508139 0.0000000 0.3087745 0.0000000 1.7608246 5 Hg 1.7474496 0.0808574 0.0503442 -0.1392305 2.0009444 0.2699996 -0.1694762 0.0762750 1.8244453 6 Hg 2.1661452 0.0000000 0.0446636 0.0000000 1.7508139 0.0000000 0.3087745 0.0000000 1.7608246 7 Hg 1.7474496 -0.0808574 0.0503442 0.1392305 2.0009444 -0.2699996 -0.1694762 -0.0762750 1.8244453 8 Hg 2.8011909 0.0000000 -0.3484510 0.0000000 3.0341852 0.0000000 -0.1113521 0.0000000 2.7493444 9 Hg 1.7474496 -0.0808574 0.0503442 0.1392305 2.0009444 -0.2699996 -0.1694762 -0.0762750 1.8244453 10 P -0.3466310 -0.1924289 -0.0155020 0.2871149 -0.7579413 -0.6961605 0.5535564 -0.0193073 -0.4615272 11 P -0.5771793 0.0000000 -0.2945491 0.0000000 -1.1269581 0.0000000 -0.3102118 0.0000000 -0.9207112 12 P -0.5771793 0.0000000 -0.2945491 0.0000000 -1.1269581 0.0000000 -0.3102118 0.0000000 -0.9207112 13 P -0.8854168 0.0000000 0.3372535 0.0000000 0.3539814 0.0000000 -0.6065686 0.0000000 -0.9605199 14 P -0.3466310 0.1924289 -0.0155020 -0.2871149 -0.7579413 0.6961605 0.5535564 0.0193073 -0.4615272 15 P -0.3466310 0.1924289 -0.0155020 -0.2871149 -0.7579413 0.6961605 0.5535564 0.0193073 -0.4615272 16 P -0.3466310 -0.1924289 -0.0155020 0.2871149 -0.7579413 -0.6961605 0.5535564 -0.0193073 -0.4615272 17 P -0.8854168 0.0000000 0.3372535 0.0000000 0.3539814 0.0000000 -0.6065686 0.0000000 -0.9605199 18 I -2.0563523 0.0194703 -0.3085154 0.2330368 -2.2754993 0.2164212 -0.2541933 0.3614538 -1.8772907 19 I -1.7542895 0.0000000 0.2842865 0.0000000 -2.2832526 0.0000000 -0.1563845 0.0000000 -2.1711447 20 I -2.0563523 0.0194703 -0.3085154 0.2330368 -2.2754993 0.2164212 -0.2541933 0.3614538 -1.8772907 21 I -2.0563523 -0.0194703 -0.3085154 -0.2330368 -2.2754993 -0.2164212 -0.2541933 -0.3614538 -1.8772907 22 I -2.0563523 -0.0194703 -0.3085154 -0.2330368 -2.2754993 -0.2164212 -0.2541933 -0.3614538 -1.8772907 23 I -1.7542895 0.0000000 0.2842865 0.0000000 -2.2832526 0.0000000 -0.1563845 0.0000000 -2.1711447 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Computing fc3[ 11, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Computing fc3[ 71, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0021 0.0000 0.0098] [ 0.0021 0.0000 -0.0098] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:31:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:31:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/m (12) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.507709610612284 -5.499936390000000 0.000000000000000 b 6.507709610612284 5.499936390000000 0.000000000000000 c -1.738018751043211 0.000000000000000 8.175706929365223 Atomic positions (fractional): 1 Ag 0.00000000000000 0.50000000000000 0.50000000000000 107.868 2 Ag 0.50000000000000 0.00000000000000 0.50000000000000 107.868 3 Hg 0.27008245508676 0.63656636709903 0.23319116899253 200.590 4 Hg 0.27210377057103 0.27210377057103 0.86548110639692 200.590 5 Hg 0.72991754491324 0.36343363290097 0.76680883100747 200.590 6 Hg 0.72789622942898 0.72789622942898 0.13451889360308 200.590 7 Hg 0.36343363290097 0.72991754491324 0.76680883100747 200.590 8 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 9 Hg 0.63656636709903 0.27008245508676 0.23319116899253 200.590 10 P 0.07858320464070 0.76008369909446 0.42196866656610 30.974 11 P 0.56290892762068 0.56290892762068 0.93372264982291 30.974 12 P 0.43709107237932 0.43709107237932 0.06627735017709 30.974 13 P 0.91551746832034 0.91551746832034 0.25829352483533 30.974 14 P 0.23991630090554 0.92141679535930 0.57803133343390 30.974 15 P 0.76008369909446 0.07858320464070 0.42196866656610 30.974 16 P 0.92141679535930 0.23991630090554 0.57803133343390 30.974 17 P 0.08448253167966 0.08448253167966 0.74170647516467 30.974 18 I 0.63787089042947 0.03870336694734 0.85146274941151 126.904 19 I 0.35438894287626 0.35438894287626 0.53621545633576 126.904 20 I 0.36212910957053 0.96129663305266 0.14853725058849 126.904 21 I 0.03870336694734 0.63787089042947 0.85146274941151 126.904 22 I 0.96129663305266 0.36212910957053 0.14853725058849 126.904 23 I 0.64561105712374 0.64561105712374 0.46378454366424 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.015419221224567 0.000000000000000 0.000000000000000 b 0.000000000000000 10.999872780000000 0.000000000000000 c -3.476037502086422 0.000000000000000 16.351413858730446 Atomic positions (fractional): 1 Ag 0.75000000000000 0.75000000000000 0.25000000000000 107.868 > 1 2 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 > 1 3 Ag 0.75000000000000 0.25000000000000 0.25000000000000 107.868 > 3 4 Ag 0.75000000000000 0.25000000000000 0.75000000000000 107.868 > 3 5 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 > 1 6 Ag 0.25000000000000 0.25000000000000 0.75000000000000 107.868 > 1 7 Ag 0.25000000000000 0.75000000000000 0.25000000000000 107.868 > 3 8 Ag 0.25000000000000 0.75000000000000 0.75000000000000 107.868 > 3 9 Hg 0.45332441109290 0.18324195600613 0.11659558449627 200.590 > 9 10 Hg 0.45332441109290 0.18324195600613 0.61659558449626 200.590 > 9 11 Hg 0.27210377057103 0.00000000000000 0.43274055319846 200.590 > 11 12 Hg 0.27210377057103 0.00000000000000 0.93274055319846 200.590 > 11 13 Hg 0.54667558890710 0.81675804399386 0.38340441550373 200.590 > 13 14 Hg 0.54667558890710 0.81675804399386 0.88340441550374 200.590 > 13 15 Hg 0.72789622942898 0.00000000000000 0.06725944680154 200.590 > 15 16 Hg 0.72789622942898 0.00000000000000 0.56725944680154 200.590 > 15 17 Hg 0.54667558890710 0.18324195600613 0.38340441550373 200.590 > 17 18 Hg 0.54667558890710 0.18324195600613 0.88340441550374 200.590 > 17 19 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 19 20 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 19 21 Hg 0.45332441109290 0.81675804399386 0.11659558449627 200.590 > 21 22 Hg 0.45332441109290 0.81675804399386 0.61659558449626 200.590 > 21 23 Hg 0.95332441109290 0.68324195600614 0.11659558449627 200.590 > 9 24 Hg 0.95332441109290 0.68324195600614 0.61659558449626 200.590 > 9 25 Hg 0.77210377057102 0.50000000000000 0.43274055319846 200.590 > 11 26 Hg 0.77210377057102 0.50000000000000 0.93274055319846 200.590 > 11 27 Hg 0.04667558890710 0.31675804399386 0.38340441550373 200.590 > 13 28 Hg 0.04667558890710 0.31675804399386 0.88340441550374 200.590 > 13 29 Hg 0.22789622942898 0.50000000000000 0.06725944680154 200.590 > 15 30 Hg 0.22789622942898 0.50000000000000 0.56725944680154 200.590 > 15 31 Hg 0.04667558890710 0.68324195600614 0.38340441550373 200.590 > 17 32 Hg 0.04667558890710 0.68324195600614 0.88340441550374 200.590 > 17 33 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 19 34 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 19 35 Hg 0.95332441109290 0.31675804399386 0.11659558449627 200.590 > 21 36 Hg 0.95332441109290 0.31675804399386 0.61659558449626 200.590 > 21 37 P 0.41933345186758 0.34075024722688 0.21098433328305 30.974 > 37 38 P 0.41933345186758 0.34075024722688 0.71098433328305 30.974 > 37 39 P 0.56290892762068 0.00000000000000 0.46686132491146 30.974 > 39 40 P 0.56290892762068 0.00000000000000 0.96686132491146 30.974 > 39 41 P 0.43709107237932 0.00000000000000 0.03313867508854 30.974 > 41 42 P 0.43709107237932 0.00000000000000 0.53313867508854 30.974 > 41 43 P 0.91551746832034 0.00000000000000 0.12914676241766 30.974 > 43 44 P 0.91551746832034 0.00000000000000 0.62914676241766 30.974 > 43 45 P 0.58066654813242 0.34075024722688 0.28901566671695 30.974 > 45 46 P 0.58066654813242 0.34075024722688 0.78901566671695 30.974 > 45 47 P 0.41933345186758 0.65924975277312 0.21098433328305 30.974 > 47 48 P 0.41933345186758 0.65924975277312 0.71098433328305 30.974 > 47 49 P 0.58066654813242 0.65924975277312 0.28901566671695 30.974 > 49 50 P 0.58066654813242 0.65924975277312 0.78901566671695 30.974 > 49 51 P 0.08448253167966 0.00000000000000 0.37085323758234 30.974 > 51 52 P 0.08448253167966 0.00000000000000 0.87085323758234 30.974 > 51 53 P 0.91933345186758 0.84075024722688 0.21098433328305 30.974 > 37 54 P 0.91933345186758 0.84075024722688 0.71098433328305 30.974 > 37 55 P 0.06290892762068 0.50000000000000 0.46686132491146 30.974 > 39 56 P 0.06290892762068 0.50000000000000 0.96686132491146 30.974 > 39 57 P 0.93709107237932 0.50000000000000 0.03313867508854 30.974 > 41 58 P 0.93709107237932 0.50000000000000 0.53313867508854 30.974 > 41 59 P 0.41551746832034 0.50000000000000 0.12914676241766 30.974 > 43 60 P 0.41551746832034 0.50000000000000 0.62914676241766 30.974 > 43 61 P 0.08066654813242 0.84075024722688 0.28901566671695 30.974 > 45 62 P 0.08066654813242 0.84075024722688 0.78901566671695 30.974 > 45 63 P 0.91933345186758 0.15924975277312 0.21098433328305 30.974 > 47 64 P 0.91933345186758 0.15924975277312 0.71098433328305 30.974 > 47 65 P 0.08066654813242 0.15924975277312 0.28901566671695 30.974 > 49 66 P 0.08066654813242 0.15924975277312 0.78901566671695 30.974 > 49 67 P 0.58448253167966 0.50000000000000 0.37085323758234 30.974 > 51 68 P 0.58448253167966 0.50000000000000 0.87085323758234 30.974 > 51 69 I 0.33828712868840 0.70041623825894 0.42573137470576 126.904 > 69 70 I 0.33828712868840 0.70041623825894 0.92573137470576 126.904 > 69 71 I 0.35438894287626 0.00000000000000 0.26810772816788 126.904 > 71 72 I 0.35438894287626 0.00000000000000 0.76810772816788 126.904 > 71 73 I 0.66171287131160 0.29958376174106 0.07426862529424 126.904 > 73 74 I 0.66171287131160 0.29958376174106 0.57426862529424 126.904 > 73 75 I 0.33828712868840 0.29958376174106 0.42573137470576 126.904 > 75 76 I 0.33828712868840 0.29958376174106 0.92573137470576 126.904 > 75 77 I 0.66171287131160 0.70041623825894 0.07426862529424 126.904 > 77 78 I 0.66171287131160 0.70041623825894 0.57426862529424 126.904 > 77 79 I 0.64561105712374 0.00000000000000 0.23189227183212 126.904 > 79 80 I 0.64561105712374 0.00000000000000 0.73189227183212 126.904 > 79 81 I 0.83828712868840 0.20041623825894 0.42573137470576 126.904 > 69 82 I 0.83828712868840 0.20041623825894 0.92573137470576 126.904 > 69 83 I 0.85438894287626 0.50000000000000 0.26810772816788 126.904 > 71 84 I 0.85438894287626 0.50000000000000 0.76810772816788 126.904 > 71 85 I 0.16171287131160 0.79958376174106 0.07426862529424 126.904 > 73 86 I 0.16171287131160 0.79958376174106 0.57426862529424 126.904 > 73 87 I 0.83828712868840 0.79958376174106 0.42573137470576 126.904 > 75 88 I 0.83828712868840 0.79958376174106 0.92573137470576 126.904 > 75 89 I 0.16171287131160 0.20041623825894 0.07426862529424 126.904 > 77 90 I 0.16171287131160 0.20041623825894 0.57426862529424 126.904 > 77 91 I 0.14561105712374 0.50000000000000 0.23189227183212 126.904 > 79 92 I 0.14561105712374 0.50000000000000 0.73189227183212 126.904 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.3956808 0.0000000 -0.1255452 0.0000000 12.6252157 0.0000000 -0.1255449 0.0000000 14.9668183 -------------------------- Born effective charges -------------------------- 1 Ag 0.9612124 -0.2204022 0.3499175 -0.5003383 1.8533153 -0.0153970 0.5602928 -0.1407285 1.9456242 2 Ag 0.9612124 0.2204022 0.3499175 0.5003383 1.8533153 0.0153970 0.5602928 0.1407285 1.9456242 3 Hg 1.7474496 0.0808574 0.0503442 -0.1392305 2.0009444 0.2699996 -0.1694762 0.0762750 1.8244453 4 Hg 2.1661452 0.0000000 0.0446636 0.0000000 1.7508139 0.0000000 0.3087745 0.0000000 1.7608246 5 Hg 1.7474496 0.0808574 0.0503442 -0.1392305 2.0009444 0.2699996 -0.1694762 0.0762750 1.8244453 6 Hg 2.1661452 0.0000000 0.0446636 0.0000000 1.7508139 0.0000000 0.3087745 0.0000000 1.7608246 7 Hg 1.7474496 -0.0808574 0.0503442 0.1392305 2.0009444 -0.2699996 -0.1694762 -0.0762750 1.8244453 8 Hg 2.8011909 0.0000000 -0.3484510 0.0000000 3.0341852 0.0000000 -0.1113521 0.0000000 2.7493444 9 Hg 1.7474496 -0.0808574 0.0503442 0.1392305 2.0009444 -0.2699996 -0.1694762 -0.0762750 1.8244453 10 P -0.3466310 -0.1924289 -0.0155020 0.2871149 -0.7579413 -0.6961605 0.5535564 -0.0193073 -0.4615272 11 P -0.5771793 0.0000000 -0.2945491 0.0000000 -1.1269581 0.0000000 -0.3102118 0.0000000 -0.9207112 12 P -0.5771793 0.0000000 -0.2945491 0.0000000 -1.1269581 0.0000000 -0.3102118 0.0000000 -0.9207112 13 P -0.8854168 0.0000000 0.3372535 0.0000000 0.3539814 0.0000000 -0.6065686 0.0000000 -0.9605199 14 P -0.3466310 0.1924289 -0.0155020 -0.2871149 -0.7579413 0.6961605 0.5535564 0.0193073 -0.4615272 15 P -0.3466310 0.1924289 -0.0155020 -0.2871149 -0.7579413 0.6961605 0.5535564 0.0193073 -0.4615272 16 P -0.3466310 -0.1924289 -0.0155020 0.2871149 -0.7579413 -0.6961605 0.5535564 -0.0193073 -0.4615272 17 P -0.8854168 0.0000000 0.3372535 0.0000000 0.3539814 0.0000000 -0.6065686 0.0000000 -0.9605199 18 I -2.0563523 0.0194703 -0.3085154 0.2330368 -2.2754993 0.2164212 -0.2541933 0.3614538 -1.8772907 19 I -1.7542895 0.0000000 0.2842865 0.0000000 -2.2832526 0.0000000 -0.1563845 0.0000000 -2.1711447 20 I -2.0563523 0.0194703 -0.3085154 0.2330368 -2.2754993 0.2164212 -0.2541933 0.3614538 -1.8772907 21 I -2.0563523 -0.0194703 -0.3085154 -0.2330368 -2.2754993 -0.2164212 -0.2541933 -0.3614538 -1.8772907 22 I -2.0563523 -0.0194703 -0.3085154 -0.2330368 -2.2754993 -0.2164212 -0.2541933 -0.3614538 -1.8772907 23 I -1.7542895 0.0000000 0.2842865 0.0000000 -2.2832526 0.0000000 -0.1563845 0.0000000 -2.1711447 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... [ 6 6 6 ] 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: 0.50, Number of G-points: 303, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/68) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.716 ( 0.000 0.000 0.000) 0.000 0.876 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.071 ( 0.000 0.000 0.000) 0.000 1.138 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.327 ( 0.000 0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.649 ( 0.000 0.000 0.000) 0.000 1.666 ( 0.000 0.000 0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.832 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.920 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.093 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.193 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.261 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.359 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 4.893 ( 0.000 0.000 0.000) 0.000 5.061 ( 0.000 0.000 0.000) 0.000 5.327 ( 0.000 0.000 0.000) 0.000 5.551 ( 0.000 0.000 0.000) 0.000 5.859 ( 0.000 0.000 0.000) 0.000 5.955 ( 0.000 0.000 0.000) 0.000 6.651 ( 0.000 0.000 0.000) 0.000 8.798 ( 0.000 0.000 0.000) 0.000 8.915 ( 0.000 0.000 0.000) 0.000 8.931 ( 0.000 0.000 0.000) 0.000 9.138 ( 0.000 0.000 0.000) 0.000 9.910 ( 0.000 0.000 0.000) 0.000 10.235 ( 0.000 0.000 0.000) 0.000 10.270 ( 0.000 0.000 0.000) 0.000 10.441 ( 0.000 0.000 0.000) 0.000 11.154 ( 0.000 0.000 0.000) 0.000 11.247 ( 0.000 0.000 0.000) 0.000 12.154 ( 0.000 0.000 0.000) 0.000 12.214 ( 0.000 0.000 0.000) 0.000 12.629 ( 0.000 0.000 0.000) 0.000 12.926 ( 0.000 0.000 0.000) 0.000 12.968 ( 0.000 0.000 0.000) 0.000 13.096 ( 0.000 0.000 0.000) 0.000 14.442 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/68) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 12.229 -11.783 -1.602) 17.057 0.367 ( 13.353 -10.561 3.779) 17.438 0.603 ( 13.480 -24.313 8.169) 28.975 0.754 ( 0.185 -4.072 2.382) 4.721 0.902 ( -1.166 -1.710 -0.534) 2.137 0.930 ( 0.702 -0.566 1.363) 1.634 1.062 ( -0.034 -0.666 0.834) 1.068 1.074 ( -0.610 -0.937 0.683) 1.310 1.151 ( 0.174 -0.574 0.155) 0.620 1.210 ( 0.718 -0.615 0.328) 1.001 1.253 ( 0.394 1.833 -0.896) 2.078 1.259 ( 0.415 1.711 0.074) 1.762 1.322 ( -0.390 0.329 0.817) 0.963 1.399 ( -2.620 1.226 1.076) 3.086 1.481 ( 3.890 2.272 -1.934) 4.902 1.593 ( -1.119 -0.598 0.454) 1.348 1.601 ( -0.710 1.253 -0.410) 1.497 1.627 ( -1.250 0.738 -2.317) 2.734 1.643 ( 0.639 -0.704 -2.787) 2.945 1.681 ( -1.527 -1.201 0.863) 2.126 1.703 ( -0.778 -2.660 -0.537) 2.823 1.782 ( -2.291 -2.398 3.034) 4.495 1.830 ( 0.429 0.254 0.210) 0.541 1.897 ( 0.670 1.045 -2.960) 3.210 1.905 ( -0.322 1.446 1.177) 1.892 2.005 ( -0.130 -0.436 1.927) 1.979 2.058 ( -3.639 -0.100 2.082) 4.194 2.079 ( -0.764 -0.047 -2.972) 3.069 2.110 ( -0.943 -0.126 -0.312) 1.001 2.152 ( -1.405 -0.107 2.169) 2.586 2.158 ( -0.622 2.029 -1.502) 2.600 2.197 ( 0.485 1.104 -1.107) 1.637 2.221 ( 0.602 0.321 -0.421) 0.801 2.245 ( 1.586 1.178 -1.593) 2.538 2.284 ( 1.315 1.936 -1.294) 2.674 2.326 ( -0.925 -2.128 0.916) 2.495 2.403 ( 1.776 -0.674 -0.781) 2.054 2.449 ( -0.847 -0.736 -0.466) 1.215 2.461 ( 0.111 -0.494 1.659) 1.734 2.487 ( -2.036 -3.236 -2.134) 4.378 2.532 ( 1.260 -0.884 -0.996) 1.834 2.734 ( -0.663 1.904 -0.594) 2.102 2.768 ( 1.883 0.879 1.906) 2.820 2.805 ( -1.057 1.776 4.802) 5.228 3.508 ( -3.058 9.007 -4.472) 10.511 4.897 ( 0.352 -0.154 0.191) 0.429 5.065 ( 0.477 0.384 0.571) 0.837 5.351 ( 0.218 -2.541 0.013) 2.551 5.555 ( 0.694 0.150 -0.113) 0.719 5.881 ( 0.174 -2.273 0.813) 2.420 5.957 ( 0.163 -0.239 -1.310) 1.341 6.627 ( -0.322 2.902 -0.948) 3.070 8.807 ( -0.496 -0.909 -0.126) 1.043 8.902 ( -0.271 0.145 0.984) 1.031 8.983 ( -0.560 -4.040 0.089) 4.080 9.169 ( 2.552 -0.567 2.567) 3.664 9.861 ( -1.481 3.920 -3.252) 5.304 10.242 ( 1.731 1.603 2.629) 3.532 10.326 ( -0.747 -2.738 -0.090) 2.840 10.407 ( -2.994 1.681 -1.163) 3.625 11.162 ( 0.867 0.031 0.694) 1.111 11.265 ( 0.235 -1.966 -0.162) 1.987 12.158 ( 0.735 0.190 0.266) 0.805 12.210 ( -1.002 -0.410 -0.035) 1.083 12.635 ( 0.497 -0.270 0.161) 0.588 12.925 ( -0.197 0.039 -0.011) 0.201 12.965 ( -0.126 0.281 -0.236) 0.388 13.087 ( -0.466 0.626 -0.353) 0.856 14.438 ( -0.208 0.283 -0.103) 0.366 ======================= Grid point 2 (3/68) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 7.602 -9.789 -0.476) 12.403 0.656 ( 11.475 -6.121 1.075) 13.050 0.832 ( -0.036 -3.958 2.804) 4.851 0.901 ( 0.386 0.279 -0.048) 0.479 0.972 ( -0.234 -3.724 1.067) 3.881 1.044 ( 3.010 -8.005 1.432) 8.671 1.089 ( -0.069 -2.382 2.203) 3.245 1.104 ( 1.792 -3.095 3.232) 4.820 1.153 ( 0.697 -2.038 -0.063) 2.154 1.208 ( 1.620 2.691 1.696) 3.569 1.239 ( -0.058 1.015 -0.844) 1.321 1.257 ( 1.714 -1.977 -0.819) 2.742 1.298 ( -2.712 0.616 2.233) 3.567 1.349 ( -0.322 1.287 0.470) 1.408 1.496 ( 3.549 1.403 -0.738) 3.887 1.561 ( -2.305 2.402 0.661) 3.395 1.567 ( -1.098 0.894 -1.250) 1.889 1.607 ( 0.204 0.838 -2.947) 3.071 1.626 ( -1.166 0.461 -2.970) 3.224 1.689 ( -1.309 -0.615 1.055) 1.790 1.726 ( -0.569 -1.358 1.863) 2.375 1.793 ( -0.877 -1.147 -0.913) 1.709 1.839 ( 1.869 0.425 0.028) 1.917 1.873 ( -2.290 0.127 0.254) 2.308 1.891 ( -0.310 -0.443 -2.235) 2.299 2.000 ( -1.207 0.945 1.724) 2.307 2.027 ( -1.282 -0.764 2.017) 2.509 2.083 ( 0.972 -0.569 -3.996) 4.152 2.094 ( 0.075 1.091 2.545) 2.770 2.109 ( -2.361 3.047 1.366) 4.090 2.134 ( -2.138 -2.203 -2.862) 4.197 2.187 ( 0.458 2.377 1.437) 2.815 2.194 ( 0.682 1.627 1.207) 2.137 2.277 ( 0.365 -4.711 -0.898) 4.809 2.300 ( 1.855 -0.458 -1.020) 2.165 2.360 ( 1.080 -1.538 0.727) 2.015 2.418 ( 0.670 0.202 0.337) 0.777 2.451 ( -0.049 -0.370 -0.476) 0.605 2.479 ( -1.002 -1.654 2.717) 3.335 2.495 ( -0.100 -0.865 -1.514) 1.747 2.574 ( 1.859 -1.540 -0.582) 2.483 2.662 ( -1.677 4.687 -2.676) 5.652 2.775 ( -0.967 1.516 2.399) 2.998 2.793 ( 1.161 -0.326 0.808) 1.452 3.278 ( -4.064 11.183 -5.576) 13.140 4.905 ( 0.328 -0.136 0.201) 0.408 5.068 ( 0.290 0.200 0.794) 0.868 5.394 ( 0.205 -2.300 -0.122) 2.312 5.561 ( 0.625 0.214 -0.112) 0.670 5.928 ( -0.282 -2.657 3.263) 4.218 5.959 ( 0.567 -0.223 -3.411) 3.465 6.569 ( -0.663 2.966 -0.438) 3.071 8.796 ( -1.134 0.332 -0.157) 1.192 8.927 ( 0.729 -1.863 0.878) 2.185 9.037 ( 0.163 -2.805 0.246) 2.820 9.225 ( 2.286 -1.329 3.193) 4.146 9.763 ( -1.583 4.202 -3.623) 5.769 10.248 ( 2.611 2.345 3.357) 4.857 10.324 ( -1.885 1.402 -5.594) 6.068 10.365 ( -2.042 -2.385 2.455) 3.985 11.174 ( 0.680 0.076 0.535) 0.868 11.300 ( 0.312 -1.814 -0.095) 1.843 12.168 ( 1.255 0.392 0.326) 1.355 12.201 ( -1.489 -0.612 -0.082) 1.612 12.648 ( 0.477 -0.320 0.212) 0.613 12.921 ( -0.168 0.057 0.008) 0.178 12.957 ( -0.130 0.292 -0.251) 0.406 13.068 ( -0.493 0.661 -0.378) 0.907 14.430 ( -0.208 0.284 -0.103) 0.367 ======================= Grid point 3 (4/68) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -0.000 -0.000 -0.000) 0.000 0.801 ( 0.000 -0.000 0.000) 0.000 0.890 ( -0.000 0.000 0.000) 0.000 0.917 ( 0.000 -0.000 -0.000) 0.000 0.986 ( 0.000 -0.000 0.000) 0.000 1.072 ( 0.000 -0.000 -0.000) 0.000 1.078 ( -0.000 0.000 0.000) 0.000 1.123 ( 0.000 0.000 -0.000) 0.000 1.174 ( 0.000 -0.000 -0.000) 0.000 1.199 ( 0.000 -0.000 0.000) 0.000 1.227 ( 0.000 -0.000 0.000) 0.000 1.288 ( 0.000 -0.000 0.000) 0.000 1.340 ( 0.000 -0.000 -0.000) 0.000 1.419 ( -0.000 0.000 -0.000) 0.000 1.459 ( 0.000 -0.000 0.000) 0.000 1.519 ( 0.000 -0.000 -0.000) 0.000 1.550 ( 0.000 -0.000 0.000) 0.000 1.595 ( 0.000 -0.000 0.000) 0.000 1.602 ( -0.000 -0.000 -0.000) 0.000 1.676 ( 0.000 -0.000 0.000) 0.000 1.746 ( 0.000 -0.000 -0.000) 0.000 1.784 ( 0.000 -0.000 0.000) 0.000 1.851 ( -0.000 -0.000 0.000) 0.000 1.852 ( 0.000 0.000 -0.000) 0.000 1.897 ( 0.000 -0.000 -0.000) 0.000 2.000 ( 0.000 -0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.046 ( -0.000 0.000 -0.000) 0.000 2.069 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 -0.000 0.000) 0.000 2.141 ( -0.000 -0.000 -0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 -0.000 0.000) 0.000 2.310 ( 0.000 -0.000 -0.000) 0.000 2.348 ( 0.000 -0.000 0.000) 0.000 2.392 ( 0.000 -0.000 0.000) 0.000 2.421 ( 0.000 -0.000 -0.000) 0.000 2.454 ( 0.000 -0.000 -0.000) 0.000 2.492 ( 0.000 -0.000 -0.000) 0.000 2.542 ( 0.000 -0.000 0.000) 0.000 2.545 ( -0.000 0.000 -0.000) 0.000 2.601 ( 0.000 -0.000 0.000) 0.000 2.758 ( 0.000 -0.000 0.000) 0.000 2.804 ( 0.000 -0.000 -0.000) 0.000 3.135 ( 0.000 -0.000 0.000) 0.000 4.909 ( 0.000 -0.000 0.000) 0.000 5.069 ( 0.000 -0.000 0.000) 0.000 5.414 ( 0.000 -0.000 -0.000) 0.000 5.563 ( 0.000 -0.000 0.000) 0.000 5.955 ( 0.000 0.000 -0.000) 0.000 5.958 ( -0.000 -0.000 0.000) 0.000 6.539 ( 0.000 -0.000 -0.000) 0.000 8.784 ( 0.000 -0.000 -0.000) 0.000 8.951 ( 0.000 -0.000 0.000) 0.000 9.061 ( 0.000 -0.000 0.000) 0.000 9.261 ( 0.000 -0.000 0.000) 0.000 9.708 ( 0.000 -0.000 -0.000) 0.000 10.255 ( 0.000 0.000 0.000) 0.000 10.285 ( 0.000 -0.000 -0.000) 0.000 10.377 ( -0.000 -0.000 0.000) 0.000 11.178 ( 0.000 -0.000 0.000) 0.000 11.317 ( 0.000 -0.000 0.000) 0.000 12.175 ( 0.000 -0.000 0.000) 0.000 12.194 ( 0.000 -0.000 -0.000) 0.000 12.654 ( 0.000 -0.000 -0.000) 0.000 12.920 ( 0.000 -0.000 0.000) 0.000 12.954 ( 0.000 -0.000 0.000) 0.000 13.058 ( 0.000 -0.000 -0.000) 0.000 14.426 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 8 (5/68) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 10.732 0.000 6.562) 12.579 0.437 ( 15.617 0.000 1.501) 15.689 0.736 ( 0.546 0.000 4.804) 4.835 0.797 ( 23.999 0.000 8.747) 25.544 0.864 ( -1.021 -0.000 0.647) 1.209 0.955 ( 1.791 0.000 2.292) 2.909 1.058 ( -0.900 -0.000 1.153) 1.463 1.065 ( 0.781 0.000 1.707) 1.877 1.147 ( 0.463 0.000 0.358) 0.585 1.203 ( 0.191 0.000 -0.995) 1.013 1.280 ( 0.848 0.000 0.246) 0.883 1.285 ( 0.641 0.000 -1.752) 1.865 1.305 ( -2.119 -0.000 1.222) 2.446 1.380 ( -2.079 -0.000 -0.594) 2.163 1.513 ( -1.583 -0.000 -0.763) 1.757 1.576 ( 1.890 0.000 -7.378) 7.616 1.587 ( -2.263 -0.000 2.780) 3.584 1.595 ( -1.229 -0.000 0.574) 1.357 1.653 ( 1.697 0.000 -0.899) 1.920 1.673 ( -0.463 -0.000 -0.823) 0.944 1.679 ( 0.104 0.000 0.462) 0.473 1.774 ( 1.634 0.000 2.784) 3.228 1.843 ( 0.884 0.000 0.329) 0.944 1.873 ( -3.607 -0.000 -2.263) 4.258 1.936 ( -0.366 -0.000 2.294) 2.323 1.955 ( -1.939 -0.000 -0.904) 2.140 2.000 ( -3.907 -0.000 3.200) 5.050 2.046 ( -0.353 -0.000 -4.283) 4.297 2.134 ( -0.381 -0.000 1.194) 1.254 2.148 ( -0.470 -0.000 3.732) 3.762 2.170 ( 0.787 0.000 -1.498) 1.692 2.185 ( -4.140 -0.000 -1.004) 4.260 2.224 ( 1.567 0.000 0.189) 1.579 2.265 ( -0.391 -0.000 -3.468) 3.490 2.277 ( 1.171 0.000 -3.732) 3.912 2.352 ( -1.412 -0.000 1.326) 1.937 2.359 ( -1.921 -0.000 2.578) 3.215 2.449 ( 0.146 0.000 0.332) 0.363 2.462 ( 3.072 0.000 -1.440) 3.393 2.494 ( 3.829 0.000 0.840) 3.920 2.537 ( 1.413 0.000 -1.137) 1.814 2.729 ( -1.635 -0.000 -2.865) 3.298 2.749 ( -1.230 -0.000 -0.519) 1.334 2.865 ( 0.254 0.000 6.791) 6.796 3.513 ( -4.431 -0.000 -7.442) 8.662 4.905 ( 0.723 0.000 0.380) 0.817 5.070 ( -0.647 -0.000 0.637) 0.908 5.334 ( 0.454 0.000 0.175) 0.486 5.571 ( 1.415 0.000 -0.197) 1.429 5.868 ( 0.065 0.000 1.564) 1.566 5.954 ( 0.424 0.000 -2.008) 2.052 6.637 ( -1.345 -0.000 -1.451) 1.979 8.799 ( 0.106 0.000 0.072) 0.128 8.911 ( -0.073 -0.000 3.364) 3.365 8.940 ( 0.658 0.000 0.026) 0.659 9.218 ( 3.646 0.000 3.705) 5.198 9.858 ( -1.891 -0.000 -5.529) 5.843 10.263 ( -5.105 -0.000 0.564) 5.136 10.270 ( -0.052 -0.000 0.166) 0.174 10.415 ( 2.559 0.000 0.457) 2.600 11.182 ( 1.244 0.000 1.255) 1.767 11.251 ( 0.393 0.000 -0.312) 0.502 12.173 ( 1.266 0.000 0.503) 1.362 12.188 ( -1.804 -0.000 -0.113) 1.808 12.643 ( 0.828 0.000 0.299) 0.880 12.921 ( -0.313 -0.000 -0.008) 0.313 12.964 ( -0.191 -0.000 -0.424) 0.465 13.081 ( -0.920 -0.000 -0.696) 1.154 14.436 ( -0.409 -0.000 -0.204) 0.457 ======================= Grid point 9 (6/68) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 7.869 -13.222 2.569) 15.599 0.661 ( 10.362 -4.668 1.856) 11.515 0.790 ( 1.403 -3.634 6.215) 7.335 0.868 ( -1.221 -2.323 0.533) 2.678 0.972 ( 1.722 1.593 2.145) 3.179 1.041 ( 3.069 -0.997 1.168) 3.432 1.073 ( 0.310 -0.876 2.268) 2.451 1.120 ( 7.524 -1.918 5.429) 9.474 1.159 ( 0.342 0.066 -0.252) 0.430 1.210 ( -0.406 -1.482 -2.575) 2.999 1.250 ( -2.534 1.146 1.268) 3.057 1.278 ( 1.129 0.608 -3.475) 3.704 1.286 ( 0.739 0.885 0.701) 1.349 1.356 ( -0.898 0.457 0.880) 1.338 1.510 ( -2.471 -2.243 0.599) 3.390 1.544 ( -1.450 1.171 2.042) 2.765 1.573 ( -0.433 0.323 -1.293) 1.401 1.585 ( -0.908 0.564 -4.221) 4.354 1.646 ( 0.340 1.615 -2.700) 3.164 1.668 ( -0.387 -0.146 -1.101) 1.176 1.712 ( 1.809 -1.736 2.963) 3.882 1.777 ( -1.124 0.804 -1.184) 1.820 1.833 ( -1.195 -0.717 -1.013) 1.723 1.883 ( 0.421 0.503 0.257) 0.704 1.885 ( 1.507 0.911 0.012) 1.761 1.965 ( -2.378 -0.157 0.803) 2.515 1.989 ( -1.248 -3.500 0.857) 3.813 2.033 ( -0.811 0.118 -1.818) 1.994 2.101 ( -2.547 1.047 -0.091) 2.755 2.119 ( -3.739 0.448 -1.625) 4.102 2.152 ( 2.026 0.168 0.640) 2.132 2.211 ( -0.772 -1.613 1.134) 2.117 2.220 ( 0.202 1.849 -0.512) 1.929 2.253 ( 1.566 1.266 3.031) 3.639 2.289 ( -0.083 0.436 -1.286) 1.360 2.318 ( 1.009 -3.199 -1.780) 3.797 2.397 ( -2.536 -3.785 3.706) 5.873 2.458 ( 1.082 0.207 0.629) 1.269 2.480 ( 1.739 0.673 -1.439) 2.356 2.526 ( 2.889 1.776 -0.115) 3.393 2.578 ( 2.474 -1.423 0.068) 2.855 2.681 ( -1.822 2.156 -3.697) 4.651 2.735 ( -1.816 -0.613 -0.851) 2.097 2.866 ( 1.139 2.288 4.126) 4.854 3.368 ( -3.531 8.554 -7.003) 11.605 4.914 ( 0.715 0.215 0.385) 0.840 5.057 ( -1.727 -0.431 0.320) 1.809 5.360 ( 0.461 -2.253 0.047) 2.300 5.583 ( 1.308 0.848 -0.201) 1.572 5.894 ( 0.030 -2.380 2.718) 3.612 5.956 ( 0.802 -0.106 -2.626) 2.747 6.596 ( -1.451 2.180 -0.863) 2.757 8.800 ( 0.060 0.365 0.691) 0.783 8.913 ( 0.733 0.006 0.932) 1.186 8.999 ( 1.022 -3.939 2.290) 4.670 9.268 ( 2.885 0.636 3.755) 4.778 9.793 ( -1.227 3.297 -5.022) 6.132 10.170 ( -7.740 -1.148 -4.571) 9.063 10.297 ( -0.938 -2.891 1.055) 3.218 10.447 ( 5.633 3.721 2.642) 7.250 11.192 ( 0.644 0.667 0.894) 1.288 11.274 ( 0.473 -1.956 -0.196) 2.022 12.165 ( -1.997 -0.374 -0.189) 2.040 12.193 ( 1.395 -0.077 0.503) 1.485 12.655 ( 0.782 0.039 0.315) 0.844 12.918 ( -0.329 -0.084 0.001) 0.340 12.959 ( -0.125 0.194 -0.387) 0.451 13.064 ( -0.932 0.210 -0.716) 1.194 14.429 ( -0.404 0.096 -0.200) 0.461 ======================= Grid point 10 (7/68) ======================= q-point: ( 0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -1.957 1.263 1.514) 2.778 0.820 ( 4.116 -2.555 2.295) 5.361 0.883 ( -2.050 0.643 0.099) 2.151 0.939 ( 1.914 -2.406 3.888) 4.957 0.973 ( 2.879 -2.309 0.183) 3.695 1.051 ( -0.130 -1.485 0.590) 1.603 1.092 ( -0.006 -0.811 0.905) 1.216 1.131 ( 0.889 1.595 0.180) 1.835 1.165 ( -0.087 1.226 -3.056) 3.294 1.206 ( -1.663 0.778 -2.106) 2.794 1.229 ( 0.601 -0.712 1.036) 1.394 1.281 ( -0.370 0.049 -0.432) 0.571 1.335 ( -1.723 -1.025 1.571) 2.546 1.387 ( 4.633 -4.203 1.294) 6.388 1.482 ( -3.365 -0.789 1.514) 3.773 1.515 ( -1.033 5.901 -1.933) 6.295 1.534 ( -3.279 -0.246 -1.437) 3.588 1.588 ( 1.022 -2.970 1.432) 3.452 1.622 ( 0.982 0.938 -0.820) 1.586 1.668 ( 0.347 0.120 -0.482) 0.606 1.726 ( -0.584 -0.215 -1.864) 1.966 1.799 ( 2.052 -1.953 1.016) 3.010 1.814 ( -1.733 0.337 -0.125) 1.770 1.869 ( -0.219 -0.508 -1.425) 1.529 1.901 ( 2.105 1.177 -1.420) 2.798 1.971 ( -0.759 -1.717 -1.482) 2.392 2.021 ( -1.050 -2.702 -0.750) 2.994 2.034 ( -0.037 -1.113 1.819) 2.133 2.061 ( -1.132 0.997 1.282) 1.979 2.074 ( -1.239 -0.378 -1.987) 2.372 2.157 ( -0.704 1.560 -0.616) 1.819 2.185 ( 0.212 0.160 1.654) 1.675 2.227 ( 0.007 1.104 0.253) 1.133 2.249 ( -1.224 -2.537 -1.893) 3.394 2.327 ( -0.432 -1.331 -0.180) 1.411 2.374 ( 1.735 -1.875 1.393) 2.910 2.465 ( 1.235 -1.269 2.751) 3.272 2.470 ( 1.397 -2.035 1.521) 2.899 2.490 ( 2.130 0.053 1.507) 2.609 2.524 ( 0.905 1.515 -0.433) 1.817 2.595 ( -1.918 4.757 -2.706) 5.799 2.612 ( 1.084 0.621 -0.235) 1.272 2.720 ( -1.508 -0.985 -1.425) 2.297 2.855 ( 1.125 2.276 2.318) 3.438 3.189 ( -0.087 7.345 -2.928) 7.907 4.916 ( 0.373 0.534 0.160) 0.671 5.045 ( -2.020 -1.190 -0.274) 2.361 5.400 ( 0.273 -1.900 -0.041) 1.920 5.577 ( 0.579 1.265 -0.115) 1.396 5.940 ( -0.187 -2.175 3.131) 3.817 5.962 ( 1.023 0.026 -2.859) 3.036 6.546 ( -0.839 1.624 -0.346) 1.860 8.800 ( 0.967 0.479 1.460) 1.816 8.928 ( -0.295 -1.027 -1.246) 1.642 9.067 ( 1.250 -1.673 2.245) 3.066 9.282 ( 0.603 1.786 1.535) 2.431 9.729 ( 0.486 2.395 -1.394) 2.814 10.096 ( -7.157 -4.172 -5.500) 9.944 10.332 ( -0.363 -2.086 2.291) 3.120 10.458 ( 5.256 4.721 1.404) 7.203 11.186 ( 0.025 0.798 0.378) 0.884 11.306 ( 0.159 -1.451 -0.098) 1.463 12.149 ( -1.706 -0.746 -0.238) 1.877 12.213 ( 1.326 0.070 0.309) 1.363 12.660 ( 0.323 0.401 0.113) 0.527 12.917 ( -0.186 -0.224 0.003) 0.291 12.955 ( 0.017 0.116 -0.143) 0.185 13.053 ( -0.444 -0.255 -0.348) 0.619 14.424 ( -0.197 -0.094 -0.097) 0.239 ======================= Grid point 11 (8/68) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( -8.582 8.000 -0.915) 11.768 0.748 ( -2.806 10.190 2.049) 10.766 0.881 ( 1.062 -1.086 1.712) 2.289 0.915 ( 0.459 5.109 -0.410) 5.146 1.028 ( 0.194 3.520 -0.821) 3.619 1.078 ( 1.161 -0.243 -2.315) 2.601 1.105 ( 0.750 -0.140 1.394) 1.589 1.125 ( 0.194 -0.439 -2.016) 2.072 1.150 ( -0.919 -1.263 -0.927) 1.816 1.186 ( -2.122 -2.218 -0.359) 3.091 1.239 ( 0.297 3.674 1.099) 3.846 1.286 ( 0.194 -2.029 -2.393) 3.143 1.332 ( -1.706 8.784 -0.125) 8.949 1.349 ( 2.066 1.435 -1.757) 3.069 1.430 ( -3.344 -1.142 2.021) 4.070 1.520 ( -0.312 -3.425 0.730) 3.516 1.543 ( 0.604 -3.674 -0.118) 3.725 1.613 ( 1.042 -0.028 1.763) 2.048 1.642 ( -0.757 0.608 1.418) 1.718 1.699 ( 1.474 -3.216 0.536) 3.578 1.753 ( 3.519 -0.515 -0.610) 3.608 1.785 ( -1.815 -1.208 -1.733) 2.785 1.841 ( 1.273 0.961 1.119) 1.949 1.863 ( -2.756 -2.139 -0.931) 3.610 1.912 ( 1.265 1.515 -0.503) 2.037 1.973 ( -0.025 -1.303 -1.123) 1.721 2.028 ( -0.128 -0.187 -0.105) 0.250 2.033 ( -1.279 -1.521 -2.569) 3.248 2.084 ( -0.106 -2.896 1.144) 3.115 2.117 ( 3.444 -2.675 1.661) 4.666 2.144 ( -0.738 -1.303 -0.482) 1.573 2.182 ( 0.488 0.556 1.122) 1.344 2.225 ( 1.030 1.261 -0.049) 1.629 2.255 ( -1.732 -1.116 -0.830) 2.221 2.300 ( -3.552 0.792 -0.326) 3.654 2.380 ( 1.538 6.419 -0.415) 6.613 2.453 ( -0.013 1.282 0.380) 1.338 2.475 ( 0.445 1.378 1.748) 2.270 2.491 ( 0.290 2.080 -0.465) 2.151 2.529 ( 0.430 0.793 -1.298) 1.580 2.590 ( -0.267 1.727 1.597) 2.367 2.597 ( 0.750 -5.390 0.244) 5.447 2.718 ( -1.142 -1.171 -2.095) 2.658 2.841 ( 1.062 1.894 1.125) 2.445 3.194 ( 2.507 -5.717 1.778) 6.491 4.909 ( 0.032 0.652 -0.031) 0.654 5.042 ( -1.185 -1.360 -0.506) 1.874 5.415 ( 0.047 0.359 0.052) 0.366 5.563 ( -0.009 0.945 -0.015) 0.945 5.954 ( 0.507 0.887 -2.377) 2.587 5.965 ( -0.248 0.192 2.571) 2.590 6.537 ( -0.062 -1.461 -0.012) 1.463 8.821 ( 1.930 0.057 1.618) 2.519 8.917 ( -1.683 0.133 -2.081) 2.680 9.084 ( 0.872 1.830 1.394) 2.460 9.236 ( -1.013 3.414 -1.302) 3.792 9.740 ( 1.328 -1.884 1.641) 2.830 10.094 ( -4.067 -6.712 -3.553) 8.615 10.359 ( 0.100 -0.627 2.636) 2.711 10.448 ( 3.259 3.913 -0.294) 5.101 11.172 ( -0.298 0.762 -0.041) 0.819 11.315 ( -0.079 0.364 -0.003) 0.373 12.143 ( -0.924 -0.787 -0.185) 1.228 12.225 ( 0.846 0.325 0.095) 0.911 12.652 ( -0.083 0.739 -0.061) 0.746 12.919 ( -0.015 -0.303 -0.006) 0.304 12.955 ( 0.077 -0.162 0.056) 0.188 13.059 ( 0.036 -0.925 0.025) 0.926 14.426 ( 0.006 -0.379 0.003) 0.379 ======================= Grid point 12 (9/68) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( -0.000 11.714 0.000) 11.714 0.525 ( -0.000 15.851 0.000) 15.851 0.829 ( -0.000 5.811 0.000) 5.811 0.905 ( 0.000 -0.846 -0.000) 0.846 0.933 ( -0.000 19.137 0.000) 19.137 0.975 ( -0.000 7.023 0.000) 7.023 1.080 ( -0.000 2.714 0.000) 2.714 1.095 ( -0.000 1.352 0.000) 1.352 1.159 ( -0.000 0.750 0.000) 0.750 1.189 ( 0.000 -1.933 -0.000) 1.933 1.204 ( 0.000 -3.603 -0.000) 3.603 1.257 ( -0.000 1.153 0.000) 1.153 1.308 ( 0.000 -1.252 -0.000) 1.252 1.404 ( 0.000 -1.735 -0.000) 1.735 1.421 ( 0.000 -1.690 -0.000) 1.690 1.567 ( 0.000 -3.165 -0.000) 3.165 1.594 ( 0.000 -1.640 -0.000) 1.640 1.628 ( 0.000 -0.181 -0.000) 0.181 1.636 ( 0.000 -0.567 -0.000) 0.567 1.723 ( -0.000 1.636 0.000) 1.636 1.748 ( -0.000 1.807 0.000) 1.807 1.828 ( 0.000 -1.138 -0.000) 1.138 1.829 ( -0.000 0.671 0.000) 0.671 1.859 ( 0.000 -0.883 -0.000) 0.883 1.897 ( -0.000 0.250 0.000) 0.250 1.992 ( 0.000 -0.924 -0.000) 0.924 2.043 ( 0.000 -1.526 -0.000) 1.526 2.057 ( 0.000 -3.269 -0.000) 3.269 2.140 ( 0.000 -1.862 -0.000) 1.862 2.160 ( 0.000 -1.170 -0.000) 1.170 2.164 ( -0.000 3.137 0.000) 3.137 2.194 ( 0.000 -2.266 -0.000) 2.266 2.210 ( -0.000 0.485 0.000) 0.485 2.230 ( -0.000 1.249 0.000) 1.249 2.248 ( -0.000 0.230 0.000) 0.230 2.323 ( -0.000 0.457 0.000) 0.457 2.442 ( -0.000 1.752 0.000) 1.752 2.464 ( -0.000 1.744 0.000) 1.744 2.465 ( -0.000 0.611 0.000) 0.611 2.527 ( -0.000 0.028 0.000) 0.028 2.551 ( -0.000 2.229 0.000) 2.229 2.689 ( 0.000 -5.094 -0.000) 5.094 2.714 ( 0.000 -0.347 -0.000) 0.347 2.828 ( -0.000 1.205 0.000) 1.205 3.365 ( 0.000 -12.033 -0.000) 12.033 4.900 ( -0.000 0.495 0.000) 0.495 5.052 ( 0.000 -0.832 -0.000) 0.832 5.392 ( -0.000 2.525 0.000) 2.525 5.552 ( -0.000 0.348 0.000) 0.348 5.922 ( -0.000 2.937 0.000) 2.937 5.962 ( -0.000 0.356 0.000) 0.356 6.579 ( 0.000 -3.511 -0.000) 3.511 8.834 ( -0.000 1.179 0.000) 1.179 8.895 ( 0.000 -0.172 -0.000) 0.172 9.047 ( -0.000 3.730 0.000) 3.730 9.174 ( -0.000 2.742 0.000) 2.742 9.806 ( 0.000 -4.670 -0.000) 4.670 10.164 ( 0.000 -5.786 -0.000) 5.786 10.362 ( -0.000 0.962 0.000) 0.962 10.425 ( -0.000 1.487 0.000) 1.487 11.160 ( -0.000 0.471 0.000) 0.471 11.296 ( -0.000 1.943 0.000) 1.943 12.147 ( 0.000 -0.538 -0.000) 0.538 12.224 ( -0.000 0.499 0.000) 0.499 12.639 ( -0.000 0.678 0.000) 0.678 12.924 ( 0.000 -0.231 -0.000) 0.231 12.960 ( 0.000 -0.366 -0.000) 0.366 13.076 ( 0.000 -1.083 -0.000) 1.083 14.434 ( 0.000 -0.472 -0.000) 0.472 ======================= Grid point 15 (10/68) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 7.791 0.000 3.541) 8.558 0.778 ( 8.748 0.000 2.419) 9.076 0.786 ( 0.677 0.000 4.931) 4.977 0.839 ( -1.165 -0.000 1.937) 2.260 1.023 ( 2.611 0.000 2.597) 3.683 1.060 ( 0.665 0.000 2.629) 2.712 1.098 ( 2.603 0.000 3.177) 4.107 1.152 ( -0.255 -0.000 -0.048) 0.260 1.163 ( -2.310 -0.000 -0.381) 2.341 1.186 ( -0.496 -0.000 -3.323) 3.360 1.232 ( -1.559 -0.000 -1.638) 2.262 1.283 ( 1.293 0.000 1.740) 2.168 1.311 ( 0.736 0.000 -0.011) 0.736 1.363 ( 1.231 0.000 -1.631) 2.044 1.455 ( -2.838 -0.000 1.617) 3.267 1.509 ( -3.424 -0.000 -0.863) 3.531 1.553 ( -3.209 -0.000 -5.122) 6.044 1.584 ( 0.038 0.000 1.053) 1.053 1.673 ( 0.799 0.000 -1.340) 1.560 1.675 ( 4.792 0.000 -1.828) 5.129 1.739 ( 1.368 0.000 2.058) 2.472 1.762 ( -1.379 -0.000 0.958) 1.679 1.819 ( 1.712 0.000 -1.636) 2.368 1.897 ( -1.764 -0.000 -0.840) 1.954 1.923 ( -1.648 -0.000 -1.201) 2.039 1.929 ( 3.586 0.000 2.860) 4.587 1.956 ( -1.247 -0.000 1.374) 1.856 2.035 ( -0.037 -0.000 -2.084) 2.084 2.043 ( -5.499 -0.000 -1.743) 5.768 2.083 ( -1.314 -0.000 2.604) 2.917 2.166 ( 1.078 0.000 -0.797) 1.340 2.175 ( -1.605 -0.000 -2.461) 2.939 2.239 ( 0.216 0.000 -3.362) 3.369 2.270 ( -4.157 -0.000 3.998) 5.768 2.278 ( 0.152 0.000 -3.415) 3.418 2.332 ( -0.494 -0.000 0.684) 0.844 2.367 ( 5.971 0.000 8.510) 10.396 2.479 ( 1.311 0.000 0.818) 1.545 2.496 ( 1.091 0.000 -1.986) 2.266 2.566 ( 1.096 0.000 -0.840) 1.381 2.611 ( 3.461 0.000 1.493) 3.769 2.664 ( -1.671 -0.000 -4.229) 4.547 2.709 ( -1.442 -0.000 -0.530) 1.537 2.898 ( 0.009 0.000 2.525) 2.525 3.386 ( -1.622 -0.000 -5.294) 5.537 4.927 ( 0.713 0.000 0.399) 0.818 5.021 ( -2.870 -0.000 -0.461) 2.907 5.348 ( 0.474 0.000 0.176) 0.505 5.608 ( 1.319 0.000 -0.171) 1.330 5.881 ( 0.043 0.000 2.411) 2.411 5.961 ( 0.979 0.000 -2.041) 2.264 6.590 ( -1.509 -0.000 -0.729) 1.676 8.803 ( 0.145 0.000 0.106) 0.179 8.958 ( 0.574 0.000 -0.011) 0.574 8.969 ( 2.522 0.000 4.804) 5.425 9.316 ( 1.722 0.000 2.909) 3.381 9.796 ( -0.036 -0.000 -4.636) 4.636 10.041 ( -8.492 -0.000 -4.194) 9.472 10.268 ( -0.109 -0.000 0.098) 0.146 10.553 ( 4.897 0.000 2.668) 5.576 11.205 ( 0.073 0.000 0.688) 0.691 11.263 ( 0.558 0.000 -0.176) 0.585 12.135 ( -1.902 -0.000 -0.221) 1.915 12.211 ( 1.224 0.000 0.450) 1.304 12.667 ( 0.729 0.000 0.291) 0.785 12.912 ( -0.323 -0.000 0.002) 0.323 12.958 ( -0.062 -0.000 -0.336) 0.342 13.050 ( -0.935 -0.000 -0.726) 1.184 14.423 ( -0.401 -0.000 -0.197) 0.447 ======================= Grid point 16 (11/68) ======================= q-point: ( 0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 1.233 0.780 1.290) 1.947 0.803 ( 3.695 -7.728 1.484) 8.693 0.838 ( -0.855 -2.613 0.200) 2.757 0.884 ( -0.620 -3.277 3.819) 5.070 1.040 ( 3.481 2.176 1.904) 4.525 1.060 ( 0.552 3.963 0.209) 4.007 1.103 ( 1.805 -0.183 4.020) 4.410 1.145 ( -0.412 0.263 -2.247) 2.300 1.175 ( -0.009 0.215 0.511) 0.554 1.180 ( -0.801 -1.330 -4.205) 4.483 1.220 ( 0.070 -1.140 -1.481) 1.870 1.281 ( -3.390 -1.444 3.410) 5.020 1.297 ( 0.185 1.509 -0.368) 1.564 1.392 ( 2.027 -2.389 -1.175) 3.346 1.427 ( -3.202 -0.307 1.011) 3.372 1.490 ( -2.111 -0.404 -2.335) 3.174 1.504 ( -1.972 -3.085 -1.713) 4.043 1.580 ( 0.572 1.784 0.622) 1.974 1.669 ( 0.813 1.922 -0.934) 2.287 1.692 ( -0.981 2.971 0.631) 3.191 1.743 ( 3.801 0.524 -0.347) 3.852 1.787 ( 1.296 -0.671 0.705) 1.620 1.823 ( -0.718 2.793 -1.002) 3.052 1.875 ( 1.589 -1.212 0.328) 2.025 1.927 ( -0.779 -0.040 0.213) 0.809 1.932 ( -0.696 -0.883 -2.152) 2.428 1.985 ( 0.254 -2.090 2.536) 3.296 1.992 ( -2.610 -1.659 -1.100) 3.282 2.028 ( -1.192 -0.703 -2.163) 2.568 2.086 ( 1.107 0.245 2.884) 3.098 2.155 ( -0.808 -0.228 -4.393) 4.473 2.178 ( -1.145 -0.426 2.124) 2.451 2.211 ( -0.777 2.077 0.983) 2.426 2.230 ( -0.557 -1.002 -1.518) 1.902 2.290 ( -0.941 -1.834 -0.545) 2.132 2.364 ( 0.628 -3.609 -0.230) 3.671 2.469 ( 4.214 -0.894 6.144) 7.504 2.491 ( 0.809 0.458 0.321) 0.984 2.505 ( 0.686 -0.256 -0.640) 0.973 2.566 ( 0.794 1.467 0.283) 1.692 2.616 ( -1.749 2.054 -3.527) 4.441 2.644 ( 1.742 0.862 0.316) 1.969 2.693 ( -1.030 -0.302 -0.339) 1.126 2.891 ( -0.065 1.157 1.113) 1.606 3.305 ( 0.178 7.274 -2.180) 7.596 4.931 ( 0.333 0.562 0.160) 0.673 4.995 ( -2.028 -1.220 -0.468) 2.413 5.371 ( 0.261 -2.033 0.051) 2.050 5.608 ( 0.596 1.526 -0.083) 1.640 5.908 ( 0.051 -2.426 1.550) 2.879 5.968 ( 0.699 0.005 -1.255) 1.437 6.560 ( -0.813 1.555 -0.322) 1.783 8.810 ( 0.256 -0.588 0.429) 0.772 8.938 ( 0.665 1.929 0.130) 2.045 9.050 ( 1.425 -3.205 2.402) 4.252 9.321 ( 0.157 1.571 1.012) 1.875 9.778 ( 1.667 2.454 -1.179) 3.192 9.946 ( -6.150 -2.186 -3.638) 7.472 10.290 ( -0.125 -2.680 0.248) 2.695 10.582 ( 2.944 3.480 1.432) 4.778 11.199 ( -0.117 0.731 0.298) 0.798 11.283 ( 0.236 -1.620 -0.084) 1.639 12.119 ( -1.103 -0.567 -0.155) 1.250 12.226 ( 0.718 -0.108 0.226) 0.761 12.672 ( 0.337 0.408 0.125) 0.544 12.911 ( -0.170 -0.193 0.003) 0.257 12.956 ( 0.008 0.091 -0.141) 0.168 13.041 ( -0.461 -0.270 -0.363) 0.646 14.419 ( -0.198 -0.094 -0.097) 0.240 ======================= Grid point 17 (12/68) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -0.000 8.444 0.000) 8.444 0.841 ( -0.000 2.224 0.000) 2.224 0.870 ( 0.000 -0.260 -0.000) 0.260 1.002 ( -0.000 4.231 0.000) 4.231 1.022 ( 0.000 -8.657 -0.000) 8.657 1.090 ( 0.000 -2.610 -0.000) 2.610 1.092 ( -0.000 2.412 0.000) 2.412 1.117 ( -0.000 1.915 0.000) 1.915 1.145 ( -0.000 2.917 0.000) 2.917 1.165 ( -0.000 0.323 0.000) 0.323 1.246 ( 0.000 -2.353 -0.000) 2.353 1.275 ( -0.000 1.410 0.000) 1.410 1.311 ( 0.000 -3.424 -0.000) 3.424 1.405 ( 0.000 -0.104 -0.000) 0.104 1.471 ( 0.000 -3.852 -0.000) 3.852 1.487 ( 0.000 -2.642 -0.000) 2.642 1.495 ( -0.000 7.742 0.000) 7.742 1.595 ( 0.000 -7.187 -0.000) 7.187 1.641 ( -0.000 0.905 0.000) 0.905 1.646 ( -0.000 1.509 0.000) 1.509 1.776 ( -0.000 1.739 0.000) 1.739 1.784 ( 0.000 -0.744 -0.000) 0.744 1.792 ( 0.000 -1.146 -0.000) 1.146 1.879 ( -0.000 1.550 0.000) 1.550 1.933 ( -0.000 0.073 0.000) 0.073 1.955 ( 0.000 -1.519 -0.000) 1.519 2.004 ( 0.000 -3.065 -0.000) 3.065 2.009 ( 0.000 -0.517 -0.000) 0.517 2.038 ( 0.000 -1.839 -0.000) 1.839 2.119 ( 0.000 -1.665 -0.000) 1.665 2.128 ( -0.000 0.571 0.000) 0.571 2.182 ( 0.000 -1.003 -0.000) 1.003 2.194 ( 0.000 -0.294 -0.000) 0.294 2.250 ( 0.000 -1.336 -0.000) 1.336 2.293 ( -0.000 0.443 0.000) 0.443 2.430 ( 0.000 -2.932 -0.000) 2.932 2.487 ( -0.000 0.948 0.000) 0.948 2.510 ( -0.000 1.468 0.000) 1.468 2.526 ( 0.000 -2.691 -0.000) 2.691 2.535 ( -0.000 4.532 0.000) 4.532 2.547 ( -0.000 2.187 0.000) 2.187 2.629 ( -0.000 2.178 0.000) 2.178 2.696 ( 0.000 -0.775 -0.000) 0.775 2.873 ( -0.000 1.449 0.000) 1.449 3.202 ( -0.000 4.501 0.000) 4.501 4.922 ( -0.000 0.815 0.000) 0.815 5.006 ( 0.000 -1.881 -0.000) 1.881 5.404 ( 0.000 -1.717 -0.000) 1.717 5.585 ( -0.000 1.752 0.000) 1.752 5.947 ( 0.000 -1.837 -0.000) 1.837 5.970 ( -0.000 0.111 0.000) 0.111 6.532 ( -0.000 0.936 0.000) 0.936 8.828 ( 0.000 -1.098 -0.000) 1.098 8.914 ( -0.000 1.504 0.000) 1.504 9.097 ( 0.000 -1.237 -0.000) 1.237 9.284 ( -0.000 3.319 0.000) 3.319 9.753 ( -0.000 1.905 0.000) 1.905 9.961 ( 0.000 -5.754 -0.000) 5.754 10.334 ( 0.000 -2.692 -0.000) 2.692 10.538 ( -0.000 4.771 0.000) 4.771 11.185 ( -0.000 1.034 0.000) 1.034 11.308 ( 0.000 -1.222 -0.000) 1.222 12.123 ( 0.000 -0.898 -0.000) 0.898 12.232 ( 0.000 -0.005 -0.000) 0.005 12.664 ( -0.000 0.788 0.000) 0.788 12.914 ( 0.000 -0.351 -0.000) 0.351 12.955 ( -0.000 0.020 0.000) 0.020 13.046 ( 0.000 -0.746 -0.000) 0.746 14.421 ( 0.000 -0.284 -0.000) 0.284 ======================= Grid point 23 (13/68) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 0.000 0.000 0.000) 0.000 0.802 ( 0.000 0.000 0.000) 0.000 0.828 ( 0.000 0.000 -0.000) 0.000 0.862 ( 0.000 0.000 -0.000) 0.000 1.105 ( -0.000 -0.000 -0.000) 0.000 1.117 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.138 ( -0.000 -0.000 -0.000) 0.000 1.147 ( -0.000 -0.000 -0.000) 0.000 1.173 ( 0.000 0.000 0.000) 0.000 1.192 ( -0.000 -0.000 -0.000) 0.000 1.237 ( 0.000 0.000 -0.000) 0.000 1.308 ( 0.000 0.000 -0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.415 ( 0.000 0.000 -0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.595 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.790 ( -0.000 -0.000 0.000) 0.000 1.832 ( 0.000 0.000 -0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 1.867 ( -0.000 -0.000 -0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 1.914 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.005 ( -0.000 -0.000 -0.000) 0.000 2.104 ( 0.000 0.000 -0.000) 0.000 2.141 ( 0.000 0.000 -0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 -0.000) 0.000 2.267 ( 0.000 0.000 -0.000) 0.000 2.328 ( 0.000 0.000 -0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 -0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.599 ( -0.000 -0.000 -0.000) 0.000 2.668 ( -0.000 -0.000 -0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 4.938 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 -0.000) 0.000 5.626 ( 0.000 0.000 0.000) 0.000 5.890 ( 0.000 0.000 -0.000) 0.000 5.971 ( 0.000 0.000 0.000) 0.000 6.566 ( 0.000 0.000 0.000) 0.000 8.806 ( 0.000 0.000 0.000) 0.000 8.966 ( 0.000 0.000 -0.000) 0.000 9.035 ( 0.000 0.000 0.000) 0.000 9.334 ( 0.000 0.000 0.000) 0.000 9.821 ( 0.000 0.000 -0.000) 0.000 9.871 ( 0.000 0.000 -0.000) 0.000 10.267 ( 0.000 0.000 0.000) 0.000 10.631 ( 0.000 0.000 0.000) 0.000 11.204 ( 0.000 0.000 0.000) 0.000 11.271 ( 0.000 0.000 0.000) 0.000 12.107 ( 0.000 0.000 0.000) 0.000 12.230 ( 0.000 0.000 0.000) 0.000 12.678 ( 0.000 0.000 -0.000) 0.000 12.908 ( 0.000 0.000 -0.000) 0.000 12.957 ( 0.000 0.000 0.000) 0.000 13.035 ( 0.000 0.000 -0.000) 0.000 14.417 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 39 (14/68) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( -5.341 -0.000 16.382) 17.231 0.360 ( 1.223 0.000 15.930) 15.977 0.619 ( 7.490 0.000 28.615) 29.579 0.741 ( 2.593 0.000 1.808) 3.162 0.899 ( 0.390 0.000 2.446) 2.477 0.934 ( 1.629 0.000 1.339) 2.109 1.060 ( 0.660 0.000 0.808) 1.044 1.077 ( 0.877 0.000 0.811) 1.195 1.145 ( 0.355 0.000 0.517) 0.627 1.202 ( -0.185 -0.000 0.690) 0.714 1.281 ( -0.642 -0.000 0.928) 1.128 1.283 ( -0.668 -0.000 0.693) 0.962 1.317 ( 0.652 0.000 -2.766) 2.842 1.381 ( 1.103 0.000 -2.885) 3.089 1.498 ( -5.129 -0.000 2.652) 5.774 1.539 ( -0.996 -0.000 0.425) 1.083 1.581 ( 2.100 0.000 -1.083) 2.363 1.626 ( 1.247 0.000 -1.071) 1.644 1.663 ( 0.858 0.000 1.668) 1.876 1.682 ( -1.569 -0.000 -0.463) 1.636 1.695 ( -1.401 -0.000 1.173) 1.827 1.803 ( 1.864 0.000 -0.998) 2.115 1.845 ( -2.659 -0.000 -0.680) 2.745 1.852 ( 1.993 0.000 2.005) 2.827 1.878 ( -0.998 -0.000 -2.956) 3.120 1.990 ( -0.837 -0.000 -0.448) 0.949 2.023 ( 0.743 0.000 0.667) 0.998 2.059 ( 5.106 0.000 -3.784) 6.356 2.121 ( -0.168 -0.000 -3.053) 3.058 2.147 ( 2.560 0.000 0.249) 2.572 2.166 ( -3.333 -0.000 -1.295) 3.576 2.187 ( -2.405 -0.000 -1.191) 2.683 2.230 ( -0.776 -0.000 1.147) 1.385 2.267 ( -1.660 -0.000 -4.647) 4.934 2.284 ( -0.679 -0.000 2.990) 3.067 2.351 ( 4.009 0.000 0.137) 4.012 2.354 ( 0.377 0.000 4.463) 4.479 2.407 ( -1.208 -0.000 1.765) 2.138 2.466 ( -0.145 -0.000 0.751) 0.765 2.483 ( -2.026 -0.000 1.551) 2.551 2.515 ( 1.478 0.000 -0.363) 1.522 2.737 ( -1.673 -0.000 -3.317) 3.715 2.762 ( -0.242 -0.000 -0.527) 0.580 2.850 ( 5.487 0.000 -0.942) 5.567 3.517 ( -5.234 -0.000 -8.559) 10.032 4.901 ( 0.127 0.000 0.729) 0.740 5.094 ( 0.432 0.000 2.441) 2.479 5.315 ( 0.357 0.000 -0.997) 1.059 5.562 ( -0.363 -0.000 0.926) 0.994 5.748 ( 1.275 0.000 -6.958) 7.074 6.086 ( -2.222 -0.000 6.576) 6.941 6.646 ( -1.097 -0.000 -1.196) 1.623 8.788 ( 0.218 0.000 -0.758) 0.789 8.942 ( -0.174 -0.000 0.936) 0.952 8.957 ( 1.398 0.000 3.790) 4.039 9.170 ( 3.074 0.000 2.321) 3.852 9.833 ( -3.318 -0.000 -6.457) 7.260 10.270 ( 0.150 0.000 0.043) 0.156 10.309 ( 4.290 0.000 3.194) 5.349 10.416 ( -3.213 -0.000 -2.459) 4.046 11.168 ( 0.933 0.000 1.153) 1.483 11.246 ( -0.281 -0.000 -0.129) 0.309 12.162 ( 0.276 0.000 0.727) 0.778 12.208 ( 0.050 0.000 -0.495) 0.498 12.612 ( 0.573 0.000 -1.500) 1.606 12.927 ( -0.019 -0.000 0.100) 0.102 12.969 ( -0.372 -0.000 0.085) 0.382 13.089 ( -0.442 -0.000 -0.562) 0.715 14.435 ( -0.033 -0.000 -0.610) 0.611 ======================= Grid point 40 (15/68) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 5.365 -6.154 9.795) 12.752 0.544 ( 7.025 -8.143 11.264) 15.573 0.806 ( 2.359 -3.691 2.119) 4.866 0.913 ( 4.594 -2.983 6.233) 8.298 0.936 ( 3.111 -5.956 10.938) 12.837 0.960 ( 2.462 0.071 2.824) 3.747 1.077 ( 1.760 -1.691 1.638) 2.939 1.101 ( 0.208 -1.573 2.268) 2.768 1.158 ( 0.954 -0.593 1.272) 1.697 1.202 ( -0.969 -0.410 -1.431) 1.776 1.244 ( -0.332 2.135 0.302) 2.182 1.274 ( 0.240 1.131 0.686) 1.344 1.330 ( 1.249 -0.430 -0.343) 1.365 1.387 ( 0.131 0.631 -2.821) 2.894 1.451 ( -1.781 -0.330 0.350) 1.845 1.533 ( -0.111 -0.072 -0.200) 0.240 1.587 ( -0.079 1.566 -2.334) 2.812 1.614 ( -0.252 1.585 -0.201) 1.617 1.652 ( -2.742 0.897 -0.185) 2.891 1.681 ( -0.535 -2.327 0.839) 2.531 1.708 ( 0.957 -1.847 1.134) 2.369 1.783 ( -1.628 0.539 -1.695) 2.411 1.831 ( -0.654 0.643 -1.152) 1.473 1.860 ( -0.421 -0.997 -1.093) 1.538 1.915 ( 0.005 -0.927 -0.925) 1.310 1.950 ( -0.750 0.693 -3.184) 3.343 2.021 ( 0.157 0.630 -1.119) 1.294 2.089 ( -0.219 0.965 -0.475) 1.098 2.106 ( -1.790 0.772 -2.413) 3.102 2.133 ( 1.388 -0.066 1.079) 1.759 2.154 ( -0.916 -1.264 -2.833) 3.235 2.216 ( 1.164 -0.180 3.142) 3.355 2.221 ( 0.480 -1.672 -0.995) 2.004 2.262 ( -0.191 1.878 3.309) 3.810 2.288 ( -0.126 1.123 -0.162) 1.141 2.301 ( -0.715 -0.563 1.001) 1.353 2.398 ( 2.276 -0.140 -0.425) 2.319 2.450 ( 0.759 -0.522 1.173) 1.492 2.457 ( 0.120 -1.460 0.996) 1.772 2.502 ( 1.074 -1.833 0.225) 2.136 2.538 ( 0.029 -1.115 1.127) 1.585 2.683 ( -2.558 1.662 -3.719) 4.810 2.759 ( -0.851 -0.700 -0.915) 1.432 2.870 ( 2.523 3.103 0.001) 3.999 3.369 ( -5.548 6.191 -8.457) 11.859 4.908 ( 0.373 -0.052 0.724) 0.816 5.100 ( -0.063 0.467 2.265) 2.313 5.337 ( 0.528 -2.178 -1.161) 2.524 5.565 ( 0.348 0.018 0.964) 1.025 5.748 ( 1.411 -0.442 -7.170) 7.321 6.089 ( -1.630 -1.381 6.959) 7.279 6.611 ( -0.928 2.232 -0.726) 2.524 8.803 ( -0.020 -1.451 -0.304) 1.482 8.926 ( -0.537 0.932 1.023) 1.485 9.011 ( 1.382 -2.621 3.143) 4.319 9.231 ( 3.954 -0.327 3.107) 5.039 9.756 ( -2.660 2.058 -6.213) 7.065 10.237 ( -2.116 2.270 -3.574) 4.733 10.345 ( 4.400 3.462 3.313) 6.506 10.394 ( -4.104 -4.191 -0.477) 5.885 11.183 ( 1.138 0.384 1.140) 1.656 11.261 ( 0.129 -1.931 -0.265) 1.954 12.167 ( 0.828 0.522 0.511) 1.104 12.205 ( -0.894 -0.498 -0.361) 1.085 12.620 ( 0.906 -0.216 -1.540) 1.800 12.925 ( -0.172 0.050 0.091) 0.201 12.963 ( -0.327 0.144 0.121) 0.378 13.076 ( -0.719 0.379 -0.567) 0.991 14.431 ( -0.157 0.181 -0.563) 0.612 ======================= Grid point 41 (16/68) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 8.328 -8.617 2.585) 12.259 0.751 ( 5.842 -2.912 5.887) 8.790 0.886 ( 0.998 -1.482 2.625) 3.175 0.941 ( 2.042 -0.205 3.041) 3.668 0.987 ( -0.066 -2.568 0.728) 2.670 1.038 ( -0.712 -1.163 -1.716) 2.192 1.103 ( -1.121 -0.002 -0.228) 1.144 1.133 ( 1.151 1.228 -0.745) 1.841 1.152 ( -1.465 2.283 0.640) 2.788 1.197 ( -0.560 -0.441 -2.333) 2.440 1.267 ( 1.173 0.128 0.871) 1.466 1.309 ( -2.792 0.487 0.035) 2.834 1.349 ( 0.402 0.331 0.555) 0.761 1.361 ( 3.418 -5.833 8.013) 10.484 1.477 ( 3.170 -0.773 -1.320) 3.520 1.522 ( 0.011 3.315 -0.942) 3.446 1.549 ( -0.110 0.122 -1.506) 1.515 1.586 ( -0.560 -0.325 -0.037) 0.649 1.609 ( -1.739 0.427 -0.147) 1.796 1.695 ( -1.519 -0.204 1.076) 1.873 1.737 ( -1.295 0.803 -2.196) 2.673 1.763 ( -0.253 -1.222 -1.181) 1.718 1.812 ( 0.534 0.112 -0.890) 1.044 1.867 ( -0.771 -0.184 -1.605) 1.790 1.874 ( -2.224 -0.737 0.048) 2.344 1.954 ( -1.105 -2.264 -5.281) 5.851 2.018 ( 1.304 0.518 -0.404) 1.461 2.055 ( -1.115 1.478 0.249) 1.868 2.068 ( -2.045 -0.427 -2.240) 3.063 2.126 ( -1.679 1.996 -1.282) 2.906 2.161 ( 1.581 0.154 1.111) 1.939 2.187 ( -0.728 2.882 -0.348) 2.993 2.234 ( 0.357 0.655 2.985) 3.077 2.251 ( 0.605 -0.422 -2.817) 2.912 2.319 ( 0.501 -4.155 -0.342) 4.199 2.367 ( 0.482 -2.031 4.801) 5.235 2.417 ( 1.781 -0.099 -0.690) 1.913 2.461 ( 1.969 0.969 1.463) 2.637 2.491 ( 0.537 -1.775 1.248) 2.235 2.541 ( -0.019 -1.101 0.623) 1.265 2.559 ( 1.342 -0.639 0.620) 1.610 2.617 ( -2.188 1.576 -1.584) 3.127 2.751 ( -1.762 -0.795 -1.113) 2.230 2.848 ( 1.674 3.302 1.238) 3.904 3.196 ( -3.027 4.906 -1.781) 6.033 4.914 ( 0.234 0.102 0.546) 0.603 5.091 ( -0.752 0.544 1.111) 1.447 5.377 ( 0.568 -2.169 -1.364) 2.624 5.573 ( 0.321 -0.008 1.190) 1.232 5.753 ( 1.689 -0.233 -8.705) 8.871 6.120 ( -1.092 -2.009 7.603) 7.940 6.560 ( -0.720 2.372 -0.380) 2.508 8.813 ( -0.104 0.313 1.450) 1.487 8.925 ( -0.629 -1.546 -0.657) 1.793 9.067 ( 1.444 -0.794 2.300) 2.830 9.268 ( 1.546 1.598 0.341) 2.250 9.701 ( -0.202 0.214 -1.743) 1.768 10.161 ( -4.076 -0.426 -6.671) 7.829 10.345 ( 3.569 4.092 1.938) 5.766 10.416 ( -1.782 -2.710 3.287) 4.618 11.189 ( 0.545 0.592 0.805) 1.138 11.294 ( 0.338 -1.806 -0.451) 1.892 12.169 ( 0.714 0.558 -0.276) 0.947 12.199 ( -0.948 -0.415 -0.007) 1.035 12.630 ( 0.771 -0.122 -1.795) 1.958 12.922 ( -0.175 0.081 0.060) 0.202 12.959 ( -0.163 0.017 0.405) 0.437 13.062 ( -0.517 0.144 -0.146) 0.557 14.425 ( -0.115 0.116 -0.370) 0.404 ======================= Grid point 42 (17/68) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -1.702 1.818 1.783) 3.063 0.825 ( 4.818 -0.056 1.626) 5.085 0.874 ( -1.787 4.405 -0.323) 4.765 0.944 ( -2.341 3.791 -0.477) 4.481 0.980 ( -0.246 1.044 -0.125) 1.080 1.042 ( -0.686 -2.727 -0.838) 2.934 1.070 ( 0.364 1.005 -0.537) 1.197 1.119 ( 1.642 2.385 -0.314) 2.913 1.127 ( -0.696 -1.379 -1.242) 1.982 1.210 ( -0.159 -2.287 -0.889) 2.458 1.234 ( -0.910 2.241 -1.891) 3.070 1.273 ( -0.436 0.698 0.680) 1.067 1.335 ( -1.154 1.227 -0.587) 1.784 1.404 ( -4.028 4.354 0.108) 5.933 1.500 ( 3.038 -1.314 2.751) 4.304 1.529 ( -1.104 -0.878 0.394) 1.464 1.574 ( 1.114 -1.104 0.211) 1.583 1.601 ( 1.216 -2.666 1.714) 3.395 1.646 ( 2.838 -1.171 3.054) 4.330 1.661 ( -2.523 2.008 -5.016) 5.963 1.671 ( -0.564 -0.770 -0.400) 1.035 1.782 ( 0.640 -1.332 -1.982) 2.472 1.832 ( -0.625 -0.914 -0.966) 1.469 1.843 ( 1.285 0.340 0.674) 1.490 1.912 ( -1.311 -4.304 -0.191) 4.503 1.952 ( -1.097 -0.024 -3.814) 3.969 2.014 ( 0.658 2.161 -0.431) 2.299 2.033 ( -1.691 0.208 -2.035) 2.654 2.047 ( 2.176 0.164 0.301) 2.203 2.105 ( 0.635 -1.267 -1.089) 1.788 2.142 ( -0.705 0.599 -0.883) 1.279 2.191 ( 1.805 0.510 0.249) 1.892 2.224 ( -0.984 0.577 3.277) 3.469 2.269 ( -0.003 -2.106 -3.858) 4.395 2.335 ( -0.231 4.058 0.257) 4.073 2.353 ( -1.323 -0.709 -2.742) 3.125 2.433 ( -0.012 0.828 -0.177) 0.847 2.482 ( 1.903 1.991 3.631) 4.558 2.504 ( -1.123 3.162 0.642) 3.416 2.542 ( -0.204 -1.766 1.579) 2.378 2.592 ( 1.081 -1.011 -0.280) 1.506 2.603 ( -0.624 -3.047 1.420) 3.419 2.737 ( -1.626 -0.620 -0.053) 1.741 2.823 ( 1.242 2.669 0.441) 2.976 3.204 ( 1.620 -6.319 6.052) 8.898 4.913 ( -0.074 0.237 0.427) 0.494 5.074 ( -0.962 0.315 0.228) 1.038 5.399 ( 0.389 -0.127 -1.347) 1.408 5.578 ( -0.340 -0.166 1.322) 1.375 5.749 ( 2.094 0.538 -9.574) 9.815 6.147 ( -1.401 -0.358 8.108) 8.236 6.536 ( -0.000 -0.439 -0.207) 0.486 8.812 ( 1.005 0.909 2.559) 2.896 8.930 ( -1.297 -0.525 -1.505) 2.055 9.078 ( 0.780 1.881 0.947) 2.245 9.224 ( -0.685 3.263 -2.930) 4.439 9.740 ( 1.356 -3.389 2.656) 4.514 10.129 ( -3.738 -4.509 -6.667) 8.874 10.326 ( 2.014 3.266 -0.881) 3.937 10.443 ( 0.707 0.025 5.919) 5.961 11.183 ( -0.227 0.622 0.299) 0.727 11.312 ( 0.114 -0.129 -0.444) 0.476 12.166 ( -0.497 -0.174 -0.744) 0.911 12.196 ( 0.488 0.384 0.111) 0.631 12.631 ( 0.341 0.204 -2.004) 2.043 12.920 ( -0.012 0.008 0.041) 0.044 12.961 ( -0.059 -0.243 0.628) 0.676 13.062 ( -0.020 -0.491 0.278) 0.565 14.424 ( 0.052 -0.134 -0.223) 0.265 ======================= Grid point 43 (18/68) ======================= q-point: (-0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( -9.170 11.218 -3.251) 14.850 0.689 ( -8.943 7.377 3.858) 12.218 0.791 ( 1.807 6.459 -0.990) 6.780 0.916 ( -0.840 -0.176 -0.214) 0.885 0.955 ( 1.051 3.463 1.087) 3.779 1.030 ( 0.054 0.885 -0.790) 1.187 1.072 ( -0.684 2.579 0.083) 2.669 1.088 ( -1.270 9.690 4.341) 10.693 1.150 ( 0.139 0.318 -0.281) 0.447 1.197 ( 0.205 -2.571 -0.080) 2.580 1.239 ( 1.322 -0.610 -1.963) 2.444 1.244 ( -1.202 -1.662 -1.160) 2.356 1.283 ( -2.374 -0.237 0.344) 2.411 1.353 ( -0.630 -1.023 1.403) 1.847 1.528 ( -0.545 -0.742 1.896) 2.108 1.544 ( 0.258 -0.465 -0.616) 0.814 1.575 ( 0.112 -0.797 -2.022) 2.176 1.598 ( -1.280 1.520 -2.448) 3.153 1.666 ( 2.210 -0.188 0.370) 2.248 1.679 ( -0.042 -2.543 2.348) 3.461 1.727 ( 2.958 0.695 -0.510) 3.081 1.789 ( -0.008 0.206 0.424) 0.471 1.841 ( -0.167 -0.604 0.670) 0.918 1.867 ( 1.868 -0.298 0.079) 1.894 1.919 ( 1.240 1.334 -1.824) 2.577 1.960 ( -1.765 -4.443 -1.226) 4.935 1.998 ( 0.648 1.966 -1.105) 2.347 2.009 ( 0.644 0.745 -2.018) 2.246 2.083 ( 1.582 -1.317 -1.445) 2.515 2.117 ( 0.179 0.787 -1.959) 2.119 2.157 ( 2.193 -1.454 -0.898) 2.780 2.206 ( -0.505 -1.057 3.637) 3.821 2.221 ( 0.511 -0.447 1.548) 1.690 2.267 ( 1.052 3.413 -0.455) 3.601 2.292 ( -0.544 -2.183 -3.451) 4.119 2.323 ( -1.782 1.438 -0.804) 2.427 2.402 ( -0.283 0.848 -1.871) 2.074 2.467 ( 0.710 2.556 2.709) 3.792 2.482 ( -0.973 0.208 1.506) 1.805 2.547 ( -1.097 0.196 2.503) 2.740 2.569 ( -1.902 1.133 -1.050) 2.450 2.678 ( 0.150 -4.229 -1.409) 4.460 2.736 ( -0.403 -0.960 1.421) 1.762 2.803 ( 1.046 1.934 -0.022) 2.199 3.388 ( 1.206 -10.869 4.281) 11.744 4.908 ( -0.280 0.278 0.485) 0.626 5.064 ( -0.333 -0.186 0.353) 0.520 5.380 ( 0.046 2.322 -1.393) 2.708 5.576 ( -0.973 -0.268 1.202) 1.570 5.742 ( 2.483 0.812 -8.829) 9.208 6.135 ( -2.128 1.489 7.862) 8.280 6.573 ( 0.658 -3.358 -0.192) 3.427 8.824 ( 1.561 1.257 2.186) 2.966 8.904 ( -0.560 1.009 -0.545) 1.276 9.033 ( -0.251 3.965 -0.949) 4.084 9.173 ( -0.562 1.403 -1.265) 1.970 9.820 ( -0.183 -4.557 1.437) 4.782 10.162 ( -1.542 -5.868 -4.125) 7.336 10.297 ( 0.742 2.087 -2.800) 3.570 10.462 ( 1.673 1.790 5.949) 6.434 11.169 ( -0.601 0.448 0.001) 0.750 11.298 ( -0.216 1.564 -0.242) 1.597 12.160 ( -0.937 -0.527 -0.370) 1.137 12.200 ( 1.331 0.690 -0.156) 1.507 12.623 ( 0.069 0.379 -1.938) 1.976 12.922 ( 0.153 -0.079 0.056) 0.181 12.967 ( -0.112 -0.372 0.566) 0.686 13.075 ( 0.233 -0.840 0.237) 0.903 14.428 ( 0.176 -0.316 -0.269) 0.451 ======================= Grid point 44 (19/68) ======================= q-point: (-0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( -3.696 7.913 8.899) 12.469 0.459 ( -10.476 7.068 9.939) 16.078 0.722 ( 0.492 6.608 2.474) 7.073 0.792 ( -6.169 14.827 14.055) 21.341 0.906 ( 0.100 0.908 -0.016) 0.914 0.926 ( 0.902 2.178 1.626) 2.864 1.041 ( 1.296 -0.110 -0.518) 1.400 1.073 ( 1.618 1.239 0.690) 2.152 1.145 ( 0.001 0.381 -0.334) 0.507 1.211 ( -0.457 0.686 0.730) 1.101 1.265 ( -0.460 -2.481 -0.011) 2.523 1.276 ( -0.771 -1.880 0.941) 2.239 1.293 ( 2.468 -1.058 -2.633) 3.761 1.378 ( -0.461 -1.605 -0.328) 1.702 1.526 ( -3.287 -1.740 2.379) 4.415 1.548 ( -0.076 -0.547 -3.162) 3.210 1.567 ( 1.325 0.988 -1.754) 2.410 1.601 ( 1.479 -0.964 -0.895) 1.979 1.667 ( 0.461 1.978 0.394) 2.069 1.700 ( -0.909 -0.492 1.303) 1.663 1.714 ( -0.362 1.524 -0.177) 1.577 1.808 ( 1.686 1.483 4.511) 5.039 1.830 ( -0.572 0.286 -0.963) 1.156 1.879 ( -1.097 -0.382 -1.132) 1.622 1.914 ( 0.580 1.488 -1.977) 2.541 1.984 ( 0.575 -0.484 -0.535) 0.922 1.998 ( 2.142 -0.089 -3.057) 3.734 2.009 ( 2.976 0.596 -1.743) 3.500 2.111 ( 1.406 -1.439 -2.104) 2.911 2.130 ( 0.905 -0.906 -1.862) 2.260 2.175 ( -0.611 -0.140 -0.778) 0.999 2.219 ( -1.060 -0.576 0.801) 1.448 2.250 ( -0.428 -1.181 1.519) 1.971 2.272 ( 3.487 0.163 -1.577) 3.830 2.280 ( -1.816 0.254 -0.550) 1.914 2.310 ( -1.822 -3.071 1.209) 3.769 2.374 ( -0.699 2.834 -2.571) 3.890 2.441 ( 0.190 2.030 2.088) 2.918 2.468 ( -0.404 0.635 0.548) 0.931 2.513 ( -2.784 0.778 -1.372) 3.200 2.529 ( -0.656 1.813 2.355) 3.044 2.726 ( 0.971 -2.338 -0.720) 2.631 2.756 ( 0.034 -0.970 0.431) 1.062 2.797 ( 1.547 0.699 0.492) 1.767 3.528 ( -2.488 -7.325 -2.862) 8.248 4.902 ( -0.227 0.195 0.599) 0.670 5.075 ( 0.606 -0.619 1.440) 1.680 5.336 ( 0.067 2.455 -1.257) 2.759 5.569 ( -1.021 -0.101 1.030) 1.454 5.744 ( 2.307 0.150 -7.390) 7.743 6.104 ( -2.297 1.128 7.171) 7.614 6.631 ( 0.133 -3.054 -0.803) 3.160 8.806 ( 0.163 2.115 -0.375) 2.154 8.914 ( 1.699 -0.497 2.516) 3.076 8.973 ( 0.050 2.976 -0.311) 2.992 9.153 ( 0.318 0.931 0.762) 1.244 9.862 ( -2.573 -3.166 -3.184) 5.176 10.233 ( 1.930 -3.340 0.988) 3.982 10.273 ( 0.113 0.583 -2.509) 2.578 10.456 ( 0.025 2.021 2.244) 3.020 11.160 ( -0.046 0.120 0.465) 0.483 11.266 ( -0.380 1.760 -0.080) 1.802 12.158 ( -0.421 -0.389 0.276) 0.636 12.206 ( 0.985 0.464 -0.382) 1.153 12.614 ( 0.169 0.262 -1.705) 1.733 12.925 ( 0.146 -0.053 0.064) 0.168 12.971 ( -0.258 -0.258 0.306) 0.476 13.089 ( 0.016 -0.587 -0.179) 0.614 14.434 ( 0.132 -0.248 -0.463) 0.542 ======================= Grid point 46 (20/68) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 11.385 0.000 7.806) 13.804 0.533 ( 5.097 0.000 10.009) 11.232 0.801 ( 1.244 0.000 0.813) 1.486 0.920 ( -0.216 -0.000 4.633) 4.638 1.005 ( 3.236 0.000 2.986) 4.403 1.048 ( 2.618 0.000 4.807) 5.474 1.093 ( 0.057 0.000 2.688) 2.688 1.136 ( 10.710 0.000 12.137) 16.187 1.158 ( -0.032 -0.000 0.618) 0.619 1.182 ( -1.421 -0.000 -0.812) 1.636 1.247 ( -1.552 -0.000 -1.974) 2.511 1.286 ( 0.611 0.000 -0.221) 0.650 1.324 ( -2.803 -0.000 0.103) 2.805 1.369 ( -1.299 -0.000 -1.005) 1.643 1.445 ( 2.368 0.000 -3.910) 4.571 1.502 ( -1.966 -0.000 -0.237) 1.980 1.604 ( -0.840 -0.000 -2.133) 2.292 1.616 ( -1.165 -0.000 -1.778) 2.126 1.621 ( -2.107 -0.000 -1.035) 2.347 1.648 ( -0.775 -0.000 2.106) 2.244 1.715 ( 1.679 0.000 1.863) 2.508 1.770 ( -0.936 -0.000 -1.741) 1.977 1.821 ( -2.140 -0.000 -1.937) 2.887 1.848 ( 2.157 0.000 -1.105) 2.424 1.917 ( 0.158 0.000 -2.386) 2.392 1.941 ( -2.226 -0.000 -0.902) 2.401 2.040 ( 1.249 0.000 1.318) 1.816 2.061 ( -4.235 -0.000 2.707) 5.026 2.102 ( -0.544 -0.000 -1.189) 1.307 2.118 ( -0.891 -0.000 -1.085) 1.404 2.132 ( 0.528 0.000 -4.143) 4.177 2.173 ( -1.803 -0.000 -4.995) 5.310 2.239 ( 0.260 0.000 2.946) 2.957 2.249 ( -1.479 -0.000 1.523) 2.123 2.318 ( 4.845 0.000 6.796) 8.346 2.378 ( -1.985 -0.000 0.139) 1.990 2.402 ( 0.925 0.000 2.335) 2.512 2.421 ( 1.638 0.000 -1.359) 2.128 2.462 ( -0.310 -0.000 0.544) 0.626 2.526 ( 4.432 0.000 1.326) 4.626 2.542 ( 0.886 0.000 0.961) 1.307 2.647 ( -2.640 -0.000 -4.952) 5.612 2.740 ( -1.147 -0.000 -0.289) 1.183 2.915 ( 0.878 0.000 -0.941) 1.287 3.338 ( -2.871 -0.000 -8.673) 9.136 4.917 ( 0.663 0.000 0.723) 0.981 5.095 ( -1.937 -0.000 1.444) 2.416 5.325 ( 0.734 0.000 -0.945) 1.196 5.579 ( 1.134 0.000 0.842) 1.412 5.742 ( 1.251 0.000 -7.020) 7.131 6.081 ( -0.888 -0.000 7.197) 7.252 6.612 ( -1.170 -0.000 -0.834) 1.437 8.791 ( 0.288 0.000 -0.753) 0.807 8.952 ( 0.448 0.000 0.918) 1.021 9.000 ( 0.856 0.000 4.713) 4.790 9.292 ( 3.561 0.000 2.887) 4.584 9.727 ( -1.182 -0.000 -6.361) 6.470 10.223 ( -8.951 -0.000 -3.035) 9.452 10.272 ( -0.062 -0.000 0.027) 0.068 10.455 ( 5.263 0.000 2.352) 5.764 11.204 ( 0.937 0.000 0.810) 1.239 11.247 ( 0.432 0.000 -0.094) 0.442 12.181 ( -1.766 -0.000 -0.490) 1.833 12.187 ( 1.185 0.000 0.719) 1.386 12.628 ( 1.135 0.000 -1.680) 2.027 12.923 ( -0.331 -0.000 0.129) 0.356 12.961 ( -0.205 -0.000 0.200) 0.287 13.066 ( -0.964 -0.000 -0.604) 1.137 14.428 ( -0.273 -0.000 -0.526) 0.592 ======================= Grid point 47 (21/68) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 9.558 -4.754 3.745) 11.313 0.724 ( 4.757 -6.541 3.584) 8.846 0.846 ( 0.463 -3.800 0.277) 3.838 0.946 ( 0.156 -1.776 5.024) 5.331 1.014 ( 1.055 2.845 1.888) 3.574 1.054 ( 0.590 1.099 -0.226) 1.267 1.108 ( -0.082 0.487 1.729) 1.798 1.142 ( -1.354 1.875 -0.921) 2.490 1.163 ( -1.229 -1.179 -1.917) 2.564 1.194 ( 0.239 2.078 0.980) 2.310 1.261 ( -4.533 -0.158 -0.537) 4.567 1.278 ( 0.328 0.206 -0.391) 0.551 1.352 ( -0.106 -0.351 0.528) 0.643 1.358 ( 3.975 -3.554 7.024) 8.819 1.475 ( 0.980 -1.303 -3.463) 3.828 1.503 ( -1.985 -3.015 -1.284) 3.831 1.560 ( -1.748 1.292 -2.666) 3.440 1.577 ( -1.618 0.893 -0.562) 1.932 1.605 ( 1.982 0.859 0.472) 2.211 1.669 ( -0.257 -1.021 2.053) 2.307 1.736 ( -0.249 1.765 -1.397) 2.265 1.761 ( 1.169 -1.369 0.335) 1.831 1.797 ( -1.041 0.327 -1.698) 2.018 1.868 ( -1.552 2.396 -0.311) 2.872 1.879 ( 2.247 0.241 -1.880) 2.940 1.910 ( -0.930 -0.066 -2.922) 3.067 2.011 ( -2.638 0.239 0.782) 2.761 2.056 ( 0.439 0.292 1.126) 1.243 2.074 ( -1.394 0.852 -0.941) 1.885 2.107 ( -1.981 -1.550 -1.449) 2.902 2.135 ( -0.218 -1.479 -3.454) 3.763 2.167 ( -1.315 -0.620 -0.817) 1.668 2.246 ( -0.735 0.647 1.189) 1.541 2.260 ( 0.183 -1.140 1.661) 2.023 2.306 ( 0.064 1.744 0.839) 1.936 2.384 ( 0.399 -0.183 4.108) 4.132 2.428 ( 1.734 -0.608 -0.902) 2.047 2.473 ( 1.565 -0.833 0.643) 1.886 2.484 ( 1.565 -3.263 2.523) 4.411 2.545 ( 1.018 1.258 1.314) 2.085 2.586 ( 2.842 0.136 -0.321) 2.863 2.603 ( -0.990 0.507 -2.416) 2.660 2.725 ( -1.251 -0.131 0.080) 1.261 2.903 ( 0.246 1.789 -0.406) 1.851 3.259 ( 0.519 5.479 -2.697) 6.129 4.924 ( 0.528 0.353 0.546) 0.838 5.066 ( -3.024 -0.477 0.355) 3.082 5.348 ( 0.753 -1.964 -1.063) 2.357 5.591 ( 1.041 0.716 0.927) 1.567 5.744 ( 1.503 -0.640 -8.087) 8.250 6.104 ( -0.416 -1.349 7.855) 7.980 6.580 ( -1.177 1.779 -0.545) 2.202 8.805 ( 0.198 -1.385 -0.303) 1.432 8.933 ( 0.543 2.187 1.356) 2.630 9.058 ( 0.930 -2.788 2.759) 4.031 9.314 ( 0.771 1.656 -0.303) 1.851 9.711 ( 1.741 0.440 -1.870) 2.593 10.081 ( -7.411 1.404 -3.405) 8.275 10.306 ( -1.355 -3.654 -0.023) 3.897 10.502 ( 4.917 2.883 2.336) 6.160 11.207 ( 0.183 0.710 0.463) 0.868 11.270 ( 0.573 -1.783 -0.185) 1.882 12.157 ( -1.906 -0.272 -0.517) 1.994 12.204 ( 1.162 0.098 0.419) 1.239 12.636 ( 1.001 0.109 -1.941) 2.186 12.919 ( -0.353 -0.060 0.098) 0.372 12.960 ( -0.034 0.068 0.475) 0.481 13.053 ( -0.748 -0.078 -0.198) 0.777 14.423 ( -0.229 0.020 -0.340) 0.411 ======================= Grid point 48 (22/68) ======================= q-point: ( 0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -2.083 1.869 1.593) 3.220 0.861 ( 2.496 -3.929 0.888) 4.739 0.880 ( -2.164 0.190 -0.577) 2.248 0.974 ( 0.821 3.303 1.016) 3.552 1.004 ( 2.361 -1.580 0.482) 2.881 1.035 ( 0.519 3.419 -2.916) 4.524 1.071 ( -2.381 -3.067 -0.382) 3.902 1.117 ( 0.662 2.004 -0.924) 2.304 1.151 ( -0.253 -0.043 -0.789) 0.829 1.182 ( 0.664 0.085 1.935) 2.047 1.209 ( -1.679 0.172 -1.611) 2.333 1.283 ( -0.560 -0.373 0.504) 0.841 1.335 ( -1.189 -0.052 -0.518) 1.298 1.457 ( -0.072 4.215 -0.929) 4.317 1.468 ( -2.757 -1.732 -1.220) 3.477 1.495 ( 0.930 -3.438 4.195) 5.503 1.546 ( -1.966 -0.042 0.401) 2.007 1.572 ( -0.895 -5.003 -3.380) 6.104 1.651 ( 1.332 1.851 2.423) 3.327 1.678 ( 1.114 0.725 -0.990) 1.657 1.694 ( 2.080 -0.215 3.445) 4.030 1.755 ( 0.606 1.791 -3.482) 3.962 1.806 ( -1.225 -3.812 -1.746) 4.369 1.857 ( 1.889 0.862 0.403) 2.114 1.885 ( 1.598 0.933 -0.275) 1.870 1.920 ( 0.219 -2.107 -2.244) 3.086 1.998 ( -1.168 -1.258 -0.632) 1.829 2.034 ( -1.095 0.747 -1.138) 1.747 2.075 ( -0.673 -2.278 0.043) 2.376 2.101 ( 0.079 1.534 0.241) 1.555 2.128 ( -0.940 -2.166 -1.560) 2.830 2.189 ( -1.346 1.243 -0.708) 1.965 2.198 ( 0.586 -0.950 -2.652) 2.877 2.251 ( -0.110 0.812 2.980) 3.090 2.343 ( 0.012 -0.696 0.140) 0.710 2.372 ( 0.359 1.267 0.092) 1.320 2.459 ( 1.683 -0.783 -0.414) 1.902 2.505 ( 0.003 -1.368 -0.030) 1.369 2.526 ( -0.491 1.152 -0.753) 1.461 2.555 ( 0.353 -2.216 1.482) 2.689 2.562 ( 0.034 3.662 1.327) 3.895 2.617 ( 1.766 0.862 1.226) 2.316 2.715 ( -0.869 -0.370 1.005) 1.380 2.873 ( 0.046 2.215 -0.537) 2.280 3.211 ( 2.247 2.359 4.843) 5.837 4.922 ( 0.193 0.622 0.439) 0.786 5.042 ( -2.440 -1.177 -0.100) 2.711 5.386 ( 0.613 -1.806 -1.185) 2.246 5.588 ( 0.237 1.063 0.926) 1.430 5.752 ( 1.989 -0.444 -9.107) 9.332 6.143 ( -0.809 -1.253 8.309) 8.441 6.539 ( -0.665 1.358 -0.301) 1.542 8.830 ( 0.280 -1.315 0.773) 1.551 8.918 ( 0.328 1.136 0.943) 1.513 9.096 ( -0.002 -0.645 0.056) 0.648 9.267 ( -0.400 3.494 -2.639) 4.397 9.743 ( 2.376 -0.142 2.544) 3.484 10.001 ( -4.414 -2.919 -3.360) 6.269 10.329 ( -1.037 -1.383 -1.657) 2.395 10.518 ( 3.305 2.722 3.534) 5.551 11.193 ( -0.382 0.981 0.140) 1.062 11.301 ( 0.339 -1.383 -0.295) 1.454 12.141 ( -1.464 -0.665 -0.496) 1.682 12.216 ( 1.084 0.282 -0.003) 1.120 12.637 ( 0.636 0.450 -2.069) 2.210 12.917 ( -0.202 -0.199 0.057) 0.289 12.961 ( 0.007 0.009 0.651) 0.651 13.052 ( -0.273 -0.555 0.250) 0.668 14.421 ( -0.068 -0.143 -0.190) 0.248 ======================= Grid point 49 (23/68) ======================= q-point: (-0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( -6.419 7.837 2.275) 10.383 0.741 ( -4.753 9.821 -0.000) 10.911 0.888 ( -1.522 -1.224 -1.177) 2.280 0.906 ( 1.259 6.208 -0.604) 6.363 1.020 ( 1.462 1.406 0.552) 2.102 1.062 ( 2.894 0.933 -0.027) 3.041 1.081 ( 0.615 0.062 0.721) 0.950 1.145 ( 0.060 -3.717 -0.938) 3.834 1.154 ( 0.239 -1.141 0.039) 1.167 1.202 ( -0.202 -0.365 2.525) 2.559 1.231 ( 2.812 -2.734 -1.823) 4.325 1.254 ( -1.560 2.634 -0.136) 3.064 1.301 ( 1.013 6.667 -0.684) 6.778 1.356 ( -0.733 3.625 1.802) 4.113 1.465 ( -2.955 -2.735 0.839) 4.113 1.534 ( -1.237 -1.007 0.330) 1.629 1.554 ( 0.313 -0.982 -1.303) 1.661 1.592 ( -1.328 -1.071 -1.938) 2.582 1.644 ( -0.634 -0.817 0.886) 1.361 1.692 ( 2.090 -1.672 -0.270) 2.690 1.737 ( -0.485 -0.375 -2.148) 2.234 1.802 ( 4.261 -1.287 2.817) 5.267 1.846 ( -1.118 -2.423 -0.015) 2.668 1.859 ( 0.010 -1.991 -0.401) 2.031 1.895 ( 1.289 0.858 -0.436) 1.608 1.937 ( 0.847 -0.142 -2.067) 2.238 2.003 ( 0.193 -0.774 -0.973) 1.258 2.023 ( 0.757 -0.087 -1.119) 1.354 2.094 ( 0.809 -0.356 -1.209) 1.498 2.123 ( -1.063 -5.328 -0.182) 5.436 2.133 ( 1.663 2.085 -0.119) 2.670 2.170 ( -1.516 -2.233 -1.656) 3.167 2.220 ( 0.376 -0.912 -0.696) 1.207 2.251 ( -0.461 0.342 0.701) 0.907 2.291 ( -0.971 3.688 -0.139) 3.816 2.387 ( 2.607 1.334 -0.913) 3.067 2.448 ( -0.916 5.732 1.057) 5.900 2.471 ( -1.078 0.285 0.221) 1.137 2.518 ( 0.496 1.970 0.635) 2.128 2.538 ( 0.242 -0.605 0.969) 1.168 2.562 ( -1.606 -0.485 -0.936) 1.921 2.633 ( 0.472 -1.169 1.431) 1.907 2.725 ( 0.252 -0.965 2.062) 2.290 2.838 ( -0.041 1.857 -1.246) 2.236 3.266 ( -0.886 -5.388 4.413) 7.021 4.915 ( -0.040 0.638 0.523) 0.825 5.044 ( -0.605 -1.582 0.557) 1.783 5.400 ( 0.262 0.441 -1.400) 1.491 5.575 ( -0.284 0.762 0.929) 1.234 5.756 ( 2.197 0.147 -9.094) 9.357 6.152 ( -1.804 0.931 7.995) 8.249 6.535 ( 0.027 -1.646 -0.174) 1.655 8.847 ( -0.748 -0.525 0.156) 0.927 8.915 ( 1.215 0.681 2.617) 2.965 9.074 ( -0.790 2.439 -2.477) 3.565 9.212 ( 0.953 2.835 -0.761) 3.086 9.765 ( -1.194 -1.249 0.516) 1.803 10.051 ( 1.144 -6.552 -0.721) 6.690 10.311 ( -0.706 1.080 -3.661) 3.882 10.522 ( 0.658 1.834 4.302) 4.722 11.173 ( -0.313 0.827 0.105) 0.891 11.312 ( 0.033 0.332 -0.319) 0.461 12.138 ( -0.586 -0.855 -0.278) 1.073 12.222 ( 0.744 0.415 -0.274) 0.895 12.629 ( 0.414 0.661 -1.921) 2.073 12.920 ( -0.020 -0.300 0.049) 0.305 12.963 ( -0.118 -0.121 0.561) 0.586 13.062 ( -0.052 -0.917 0.250) 0.951 14.424 ( 0.050 -0.326 -0.227) 0.400 ======================= Grid point 50 (24/68) ======================= q-point: (-0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 0.339 7.782 10.434) 13.021 0.530 ( 1.508 11.359 4.236) 12.216 0.842 ( 1.966 5.290 1.421) 5.820 0.892 ( 0.004 -1.340 -0.271) 1.367 0.983 ( 0.266 3.974 1.261) 4.178 1.058 ( -0.197 6.319 0.751) 6.367 1.088 ( 2.153 7.841 6.442) 10.374 1.109 ( 0.990 1.647 -0.126) 1.926 1.155 ( -0.171 0.797 1.059) 1.337 1.211 ( 0.590 -1.117 2.935) 3.195 1.226 ( 0.180 0.687 -1.271) 1.456 1.240 ( -0.170 -1.682 1.496) 2.257 1.306 ( 2.849 -1.019 -1.871) 3.558 1.359 ( 1.110 -1.854 -0.937) 2.355 1.468 ( -2.887 -1.776 2.564) 4.250 1.527 ( -0.418 -0.263 -3.627) 3.660 1.570 ( 0.018 -1.901 -1.499) 2.421 1.592 ( 0.360 -0.514 0.026) 0.628 1.659 ( -1.788 -1.962 0.396) 2.684 1.714 ( 0.973 1.964 0.260) 2.207 1.727 ( -0.672 0.171 -1.077) 1.281 1.814 ( -1.569 1.152 -1.336) 2.361 1.831 ( -0.596 -0.915 0.037) 1.092 1.881 ( -0.173 1.100 -0.187) 1.129 1.927 ( -0.737 -1.350 1.727) 2.312 1.955 ( 1.239 -0.977 -3.466) 3.808 2.027 ( 0.183 0.326 -2.374) 2.404 2.037 ( 3.877 -0.979 -1.201) 4.175 2.112 ( 0.260 -0.757 -1.224) 1.462 2.129 ( 2.645 1.937 -2.298) 4.004 2.169 ( -2.020 -1.018 -0.672) 2.360 2.197 ( -0.798 -5.377 1.339) 5.598 2.214 ( -3.492 -2.473 0.506) 4.309 2.242 ( 0.181 0.632 0.012) 0.657 2.252 ( 2.075 3.210 2.325) 4.474 2.358 ( 1.934 3.196 1.415) 3.995 2.403 ( -0.282 1.637 -1.875) 2.505 2.454 ( -1.532 0.137 0.392) 1.587 2.496 ( 0.833 2.841 0.930) 3.103 2.504 ( -0.892 0.962 -1.444) 1.950 2.560 ( 0.053 1.132 1.542) 1.913 2.673 ( -0.922 -3.482 -1.187) 3.793 2.761 ( 1.898 -0.802 1.723) 2.686 2.813 ( -0.176 0.037 -0.863) 0.881 3.340 ( -5.012 -8.369 -2.473) 10.064 4.907 ( -0.014 0.415 0.609) 0.737 5.073 ( 0.718 -1.366 1.835) 2.398 5.374 ( 0.210 2.467 -1.506) 2.898 5.565 ( -0.270 0.354 1.051) 1.141 5.755 ( 1.918 0.429 -8.187) 8.419 6.121 ( -2.060 2.059 7.313) 7.871 6.576 ( -0.281 -3.330 -0.343) 3.359 8.828 ( -1.095 0.781 -0.035) 1.345 8.933 ( 0.648 0.853 2.365) 2.597 9.021 ( 0.802 2.361 -0.829) 2.628 9.201 ( 2.296 1.781 1.637) 3.335 9.765 ( -2.836 -2.823 -3.310) 5.194 10.190 ( 3.901 -6.513 -0.189) 7.594 10.271 ( -1.017 0.964 -2.462) 2.833 10.490 ( -2.158 2.703 2.495) 4.265 11.167 ( 0.463 0.171 0.685) 0.845 11.292 ( -0.060 1.867 -0.326) 1.896 12.149 ( 0.286 -0.782 0.117) 0.841 12.219 ( 0.024 0.522 -0.349) 0.629 12.621 ( 0.543 0.539 -1.658) 1.826 12.924 ( -0.006 -0.223 0.052) 0.229 12.964 ( -0.281 -0.206 0.306) 0.464 13.075 ( -0.280 -0.821 -0.158) 0.882 14.429 ( 0.004 -0.344 -0.414) 0.538 ======================= Grid point 53 (25/68) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 2.880 0.000 2.538) 3.838 0.812 ( -0.152 -0.000 -0.087) 0.175 0.834 ( 8.527 0.000 3.340) 9.158 0.923 ( -2.244 -0.000 3.580) 4.225 1.034 ( -0.109 -0.000 -1.835) 1.838 1.086 ( -1.756 -0.000 -1.737) 2.470 1.112 ( -1.240 -0.000 -0.764) 1.457 1.132 ( 0.074 0.000 0.237) 0.249 1.164 ( 0.484 0.000 2.333) 2.383 1.175 ( 0.556 0.000 1.096) 1.229 1.209 ( -2.769 -0.000 -1.539) 3.168 1.283 ( -0.438 -0.000 -2.710) 2.745 1.316 ( -3.657 -0.000 -2.715) 4.555 1.400 ( 1.843 0.000 5.747) 6.036 1.457 ( -1.085 -0.000 0.456) 1.177 1.465 ( 0.827 0.000 -0.526) 0.980 1.513 ( -3.972 -0.000 -0.479) 4.001 1.582 ( 0.153 0.000 -1.580) 1.587 1.664 ( 5.967 0.000 1.172) 6.081 1.667 ( 0.360 0.000 0.677) 0.767 1.746 ( -1.124 -0.000 -0.407) 1.196 1.772 ( 1.678 0.000 -2.642) 3.130 1.811 ( 2.883 0.000 2.737) 3.975 1.873 ( -0.755 -0.000 -2.389) 2.505 1.886 ( -1.565 -0.000 -0.557) 1.661 1.908 ( 2.668 0.000 -3.070) 4.067 1.979 ( -3.783 -0.000 0.142) 3.786 2.004 ( -4.462 -0.000 -0.959) 4.564 2.051 ( -1.847 -0.000 0.970) 2.086 2.083 ( -0.098 -0.000 -1.429) 1.432 2.134 ( 1.144 0.000 -3.000) 3.211 2.197 ( -2.095 -0.000 4.587) 5.043 2.207 ( 2.992 0.000 -3.067) 4.285 2.257 ( -0.186 -0.000 3.883) 3.888 2.328 ( -1.165 -0.000 -1.282) 1.732 2.353 ( -2.994 -0.000 4.157) 5.122 2.456 ( 0.462 0.000 -1.552) 1.619 2.462 ( 1.935 0.000 -0.893) 2.131 2.521 ( 2.918 0.000 3.708) 4.718 2.558 ( 0.382 0.000 -3.733) 3.752 2.608 ( 1.409 0.000 2.856) 3.185 2.629 ( 2.697 0.000 0.296) 2.713 2.710 ( -1.052 -0.000 0.630) 1.226 2.908 ( -0.803 -0.000 -1.247) 1.483 3.326 ( 2.930 0.000 -0.157) 2.934 4.936 ( 0.415 0.000 0.359) 0.549 5.018 ( -3.302 -0.000 0.175) 3.307 5.338 ( 0.624 0.000 -1.065) 1.235 5.617 ( 1.177 0.000 0.871) 1.464 5.732 ( 1.187 0.000 -8.483) 8.566 6.112 ( -0.286 -0.000 8.331) 8.336 6.578 ( -1.064 -0.000 -0.407) 1.139 8.794 ( 0.259 0.000 -0.907) 0.943 8.969 ( 0.382 0.000 0.938) 1.012 9.046 ( 0.295 0.000 1.984) 2.006 9.321 ( -0.771 -0.000 -2.891) 2.992 9.750 ( 3.991 0.000 0.975) 4.108 9.993 ( -7.006 -0.000 -0.124) 7.007 10.268 ( -0.155 -0.000 -0.095) 0.182 10.582 ( 3.401 0.000 0.106) 3.402 11.212 ( -0.382 -0.000 -0.091) 0.393 11.263 ( 0.655 0.000 0.156) 0.673 12.129 ( -1.735 -0.000 -0.320) 1.764 12.219 ( 0.896 0.000 0.221) 0.923 12.645 ( 0.941 0.000 -2.189) 2.383 12.914 ( -0.357 -0.000 0.097) 0.370 12.962 ( 0.057 0.000 0.686) 0.688 13.044 ( -0.531 -0.000 0.152) 0.552 14.419 ( -0.187 -0.000 -0.170) 0.253 ======================= Grid point 54 (26/68) ======================= q-point: ( 0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( -0.701 -3.845 -2.936) 4.888 0.827 ( -0.070 -1.982 0.189) 1.992 0.861 ( -0.929 0.381 2.644) 2.828 0.951 ( -4.129 -4.709 1.879) 6.539 1.020 ( -0.244 2.581 -3.136) 4.069 1.057 ( 4.793 -0.247 -1.468) 5.019 1.082 ( -2.457 -0.296 -3.919) 4.635 1.090 ( -0.194 3.604 -2.136) 4.194 1.178 ( -1.252 0.310 -1.022) 1.645 1.185 ( 2.322 0.271 2.847) 3.684 1.232 ( 1.131 -0.235 2.847) 3.072 1.261 ( -0.584 -0.178 -2.502) 2.575 1.278 ( -2.880 -2.888 -1.603) 4.382 1.427 ( -2.084 0.517 0.274) 2.165 1.449 ( 0.267 -2.017 1.731) 2.672 1.488 ( -0.148 -0.386 2.039) 2.081 1.499 ( 0.916 -2.081 2.740) 3.561 1.568 ( 0.206 1.595 -1.407) 2.137 1.673 ( -0.198 0.134 0.571) 0.619 1.716 ( -1.080 2.637 1.156) 3.075 1.741 ( 4.736 0.562 0.368) 4.783 1.762 ( 0.420 0.411 -2.499) 2.567 1.817 ( 1.307 3.190 1.068) 3.609 1.884 ( 0.159 -1.652 -2.304) 2.840 1.887 ( 1.764 -1.084 0.341) 2.099 1.914 ( 0.652 0.723 -1.988) 2.213 1.953 ( -1.721 -2.519 -2.022) 3.660 1.981 ( -1.578 -1.587 0.624) 2.324 2.037 ( -0.914 -0.552 -0.369) 1.130 2.079 ( -0.415 -0.741 -1.899) 2.080 2.139 ( 0.087 0.715 -1.736) 1.880 2.161 ( -0.182 -0.518 1.086) 1.217 2.248 ( 0.865 2.019 0.490) 2.251 2.262 ( -0.987 0.969 4.029) 4.260 2.313 ( -0.196 -2.836 2.142) 3.560 2.370 ( -0.355 -2.770 1.544) 3.191 2.443 ( -0.142 0.103 -3.891) 3.895 2.495 ( 0.778 -0.795 -0.310) 1.155 2.508 ( -1.631 0.654 -2.603) 3.141 2.580 ( 1.852 0.729 1.869) 2.730 2.621 ( 1.157 2.391 2.617) 3.729 2.653 ( 1.351 0.430 1.075) 1.779 2.704 ( -0.595 -0.387 1.247) 1.434 2.885 ( -1.025 0.881 -1.564) 2.068 3.323 ( 2.327 5.193 3.355) 6.606 4.935 ( 0.066 0.531 0.228) 0.582 4.996 ( -1.492 -1.102 0.490) 1.918 5.359 ( 0.431 -1.987 -1.166) 2.344 5.616 ( 0.435 1.597 0.581) 1.754 5.735 ( 1.408 -1.319 -9.049) 9.253 6.137 ( -0.922 -0.954 8.602) 8.703 6.554 ( -0.406 1.486 -0.170) 1.550 8.804 ( -0.054 -1.298 -0.803) 1.527 8.955 ( 0.221 1.838 1.398) 2.320 9.059 ( -1.724 -2.250 -1.767) 3.340 9.292 ( -0.278 1.488 -3.306) 3.637 9.802 ( 3.103 1.639 3.006) 4.621 9.927 ( -2.010 -0.784 2.085) 3.000 10.286 ( -0.362 -2.134 -0.600) 2.246 10.591 ( 0.991 2.203 -0.631) 2.497 11.200 ( -0.468 0.643 -0.254) 0.835 11.283 ( 0.353 -1.415 0.053) 1.459 12.115 ( -0.832 -0.496 -0.200) 0.989 12.228 ( 0.423 0.009 -0.081) 0.431 12.646 ( 0.638 0.343 -2.292) 2.404 12.911 ( -0.192 -0.176 0.078) 0.272 12.964 ( 0.028 0.113 0.804) 0.812 13.043 ( -0.075 -0.314 0.554) 0.641 14.418 ( -0.028 -0.077 -0.029) 0.087 ======================= Grid point 55 (27/68) ======================= q-point: (-0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( -1.300 4.462 -0.348) 4.661 0.822 ( -0.811 5.114 0.448) 5.198 0.846 ( -1.001 -1.096 -1.314) 1.982 0.979 ( -2.094 1.203 -1.245) 2.717 1.018 ( 0.855 -2.606 -2.869) 3.969 1.036 ( -0.455 -3.939 -0.475) 3.993 1.071 ( -1.408 -3.009 -1.574) 3.676 1.136 ( 0.339 0.358 -0.913) 1.038 1.159 ( 3.570 1.474 1.806) 4.264 1.207 ( 0.547 -0.960 -2.119) 2.390 1.243 ( 1.281 0.394 2.469) 2.809 1.253 ( -0.707 0.870 -2.408) 2.656 1.292 ( -1.607 -2.538 0.769) 3.101 1.413 ( -0.538 -1.535 0.414) 1.678 1.465 ( 1.942 2.966 0.822) 3.640 1.514 ( -1.114 -3.690 1.806) 4.256 1.528 ( -0.639 2.437 -0.803) 2.644 1.560 ( 2.191 -0.256 1.366) 2.595 1.655 ( -0.457 2.043 1.327) 2.479 1.669 ( -0.653 0.214 0.160) 0.705 1.760 ( -0.367 -0.710 -1.302) 1.528 1.768 ( 0.711 -0.492 -0.582) 1.042 1.832 ( 1.020 -1.249 2.186) 2.717 1.866 ( -0.519 0.770 -0.998) 1.363 1.916 ( 0.699 0.277 -1.322) 1.521 1.941 ( 1.961 -0.696 -1.820) 2.764 1.978 ( -0.763 -3.894 -2.356) 4.615 2.009 ( 0.433 -2.565 0.524) 2.653 2.045 ( 1.815 -0.039 0.003) 1.815 2.096 ( 1.834 -0.949 -1.884) 2.795 2.121 ( -2.133 -0.732 0.834) 2.404 2.180 ( -1.025 -1.581 -1.602) 2.473 2.209 ( 1.245 2.801 1.113) 3.261 2.270 ( 0.592 0.538 2.617) 2.736 2.339 ( 0.625 0.570 3.339) 3.445 2.388 ( -1.695 -0.001 -3.640) 4.015 2.459 ( -1.315 -5.432 -3.502) 6.596 2.467 ( -0.823 0.539 -1.162) 1.522 2.519 ( 0.490 0.534 0.737) 1.034 2.551 ( -1.096 3.871 1.619) 4.337 2.591 ( 0.924 3.258 2.166) 4.020 2.651 ( -0.064 1.500 1.821) 2.360 2.721 ( 0.711 -1.308 1.985) 2.482 2.849 ( -1.237 1.357 -2.193) 2.860 3.263 ( -0.678 4.855 4.887) 6.922 4.925 ( -0.202 0.663 0.269) 0.744 5.016 ( 0.645 -1.935 0.963) 2.255 5.390 ( 0.219 -1.622 -1.323) 2.105 5.594 ( -0.019 1.565 0.551) 1.660 5.749 ( 1.605 -1.054 -9.300) 9.496 6.155 ( -1.859 -0.404 8.340) 8.554 6.532 ( 0.296 0.990 -0.030) 1.033 8.815 ( -1.170 -1.028 -0.642) 1.685 8.945 ( 0.387 0.194 2.114) 2.158 9.061 ( -1.361 -1.403 -3.027) 3.603 9.254 ( 0.195 2.045 -2.651) 3.353 9.770 ( -0.891 3.315 1.754) 3.854 10.009 ( 4.834 -4.417 3.951) 7.648 10.298 ( -0.693 -0.337 -2.789) 2.893 10.550 ( -1.884 1.958 0.667) 2.798 11.183 ( -0.139 0.792 -0.117) 0.812 11.306 ( 0.086 -1.052 -0.187) 1.072 12.122 ( 0.273 -0.864 -0.142) 0.917 12.229 ( -0.153 0.052 -0.315) 0.354 12.640 ( 0.411 0.570 -2.136) 2.248 12.914 ( -0.010 -0.337 0.061) 0.342 12.964 ( -0.090 0.175 0.726) 0.752 13.052 ( 0.136 -0.520 0.578) 0.789 14.420 ( 0.087 -0.173 -0.059) 0.203 ======================= Grid point 56 (28/68) ======================= q-point: (-0.17 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( 5.874 2.915 5.013) 8.254 0.712 ( 2.604 9.453 0.648) 9.827 0.858 ( -0.244 -2.013 0.066) 2.029 0.935 ( 0.721 2.254 1.790) 2.967 1.037 ( -0.114 2.719 -0.085) 2.723 1.080 ( 0.559 -2.376 -0.515) 2.494 1.100 ( -2.589 -3.027 -1.359) 4.209 1.122 ( -1.788 -1.297 -2.544) 3.369 1.155 ( 0.800 3.348 -0.309) 3.456 1.204 ( -0.359 0.485 -1.028) 1.192 1.236 ( 0.933 -1.346 2.054) 2.627 1.300 ( 0.772 -3.834 -3.699) 5.383 1.323 ( 0.253 -1.618 0.962) 1.899 1.412 ( 2.500 7.032 5.566) 9.310 1.439 ( 2.755 1.477 2.324) 3.895 1.497 ( -1.391 -1.161 -1.429) 2.307 1.556 ( -1.355 -2.433 -0.527) 2.834 1.574 ( 1.889 0.806 0.414) 2.095 1.626 ( -0.954 0.607 0.006) 1.131 1.685 ( -0.548 -2.149 -0.300) 2.238 1.754 ( -0.743 -0.034 -1.627) 1.789 1.789 ( -1.135 -1.558 -0.781) 2.080 1.813 ( -0.853 1.361 -0.690) 1.748 1.886 ( -0.727 -1.271 0.268) 1.489 1.911 ( 0.614 2.131 -0.370) 2.248 1.958 ( 2.074 -0.841 -2.370) 3.260 2.016 ( -0.715 -1.428 -2.103) 2.641 2.049 ( -1.290 -2.765 -1.100) 3.243 2.087 ( 3.717 -0.245 0.372) 3.743 2.114 ( -3.092 -2.529 -0.516) 4.028 2.136 ( 0.467 -0.620 -0.227) 0.809 2.154 ( -0.580 0.282 -1.664) 1.784 2.210 ( 2.242 0.762 1.447) 2.775 2.257 ( -0.427 1.082 -0.441) 1.244 2.354 ( 3.182 1.123 0.242) 3.383 2.376 ( -1.457 -1.049 2.083) 2.750 2.429 ( -1.312 2.822 -1.810) 3.601 2.450 ( -0.992 2.012 1.501) 2.699 2.505 ( 1.100 0.087 -1.713) 2.037 2.544 ( -1.107 -0.472 1.321) 1.787 2.561 ( 0.792 1.187 0.668) 1.575 2.627 ( -1.315 0.564 1.832) 2.324 2.773 ( 1.950 -2.382 2.241) 3.808 2.800 ( -2.030 1.373 -2.314) 3.371 3.204 ( -3.468 0.230 2.371) 4.207 4.914 ( -0.169 0.419 0.388) 0.595 5.064 ( 1.105 -1.858 1.380) 2.565 5.398 ( 0.252 0.539 -1.502) 1.615 5.576 ( -0.085 0.904 1.087) 1.416 5.755 ( 1.661 -0.359 -9.327) 9.481 6.145 ( -1.879 1.267 7.812) 8.134 6.536 ( 0.075 -1.149 -0.099) 1.156 8.808 ( -1.290 -0.726 0.552) 1.580 8.958 ( -0.057 0.452 0.858) 0.972 9.051 ( 0.508 0.430 -0.633) 0.918 9.239 ( 0.820 -0.173 -1.327) 1.569 9.721 ( -0.949 1.628 0.206) 1.896 10.162 ( 5.396 -4.583 0.494) 7.097 10.263 ( -1.335 0.885 -2.440) 2.919 10.491 ( -3.720 1.709 1.996) 4.554 11.177 ( 0.361 0.180 0.438) 0.596 11.311 ( 0.101 0.471 -0.406) 0.630 12.144 ( 1.051 -0.907 -0.102) 1.393 12.219 ( -0.852 0.263 -0.357) 0.961 12.631 ( 0.481 0.459 -1.889) 2.002 12.920 ( 0.004 -0.306 0.041) 0.308 12.961 ( -0.190 0.119 0.539) 0.584 13.062 ( -0.088 -0.430 0.229) 0.495 14.424 ( 0.043 -0.192 -0.230) 0.303 ======================= Grid point 60 (29/68) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( -1.166 -0.000 -3.936) 4.105 0.812 ( -1.979 -0.000 1.358) 2.400 0.816 ( -4.329 -0.000 -0.715) 4.388 0.877 ( -2.677 -0.000 0.868) 2.814 1.020 ( -1.893 -0.000 -4.833) 5.191 1.047 ( -1.568 -0.000 -2.828) 3.234 1.092 ( 1.727 0.000 -4.461) 4.784 1.131 ( -0.403 -0.000 -4.512) 4.530 1.147 ( 0.546 0.000 0.241) 0.597 1.187 ( -1.642 -0.000 -0.340) 1.677 1.229 ( 0.569 0.000 3.445) 3.492 1.259 ( 2.114 0.000 4.378) 4.861 1.270 ( 2.421 0.000 -2.647) 3.587 1.397 ( -2.481 -0.000 -1.194) 2.753 1.474 ( 1.280 0.000 6.410) 6.537 1.501 ( 1.402 0.000 3.731) 3.985 1.505 ( 2.047 0.000 1.728) 2.678 1.580 ( 0.049 0.000 -1.217) 1.218 1.681 ( 1.327 0.000 -0.565) 1.442 1.708 ( -1.367 -0.000 -0.480) 1.449 1.772 ( -0.415 -0.000 -2.090) 2.131 1.812 ( -4.221 -0.000 -1.436) 4.458 1.826 ( 2.753 0.000 -0.212) 2.761 1.865 ( 0.528 0.000 -1.215) 1.325 1.871 ( 0.464 0.000 -0.235) 0.520 1.934 ( 1.246 0.000 0.643) 1.402 1.936 ( 0.789 0.000 -3.132) 3.230 1.967 ( 1.364 0.000 1.946) 2.377 2.028 ( 0.668 0.000 1.275) 1.439 2.075 ( 1.672 0.000 -1.819) 2.471 2.130 ( 0.052 0.000 -2.934) 2.934 2.153 ( -2.455 -0.000 1.835) 3.065 2.269 ( 2.461 0.000 -0.189) 2.468 2.275 ( -0.976 -0.000 5.289) 5.379 2.309 ( 0.136 0.000 -1.680) 1.685 2.327 ( -1.346 -0.000 5.334) 5.501 2.418 ( -3.192 -0.000 -4.048) 5.155 2.485 ( -1.431 -0.000 -1.863) 2.349 2.506 ( 1.529 0.000 0.509) 1.611 2.610 ( 0.632 0.000 2.625) 2.700 2.653 ( -1.021 -0.000 -1.312) 1.662 2.676 ( 1.667 0.000 3.801) 4.151 2.699 ( 0.145 0.000 1.518) 1.525 2.872 ( -1.057 -0.000 -2.534) 2.745 3.404 ( 2.034 0.000 2.970) 3.600 4.938 ( -0.313 -0.000 -0.032) 0.315 4.985 ( 0.710 0.000 1.397) 1.567 5.341 ( 0.114 0.000 -1.246) 1.251 5.637 ( -0.076 -0.000 0.962) 0.965 5.711 ( 1.262 0.000 -9.779) 9.860 6.137 ( -1.612 -0.000 8.698) 8.846 6.567 ( 0.481 0.000 0.029) 0.482 8.793 ( 0.128 0.000 -1.069) 1.076 8.977 ( -0.184 -0.000 0.991) 1.008 8.988 ( -3.835 -0.000 -3.978) 5.525 9.292 ( -0.188 -0.000 -3.546) 3.551 9.856 ( 0.525 0.000 2.916) 2.963 9.945 ( 4.312 0.000 6.563) 7.853 10.265 ( -0.023 -0.000 -0.139) 0.141 10.598 ( -1.762 -0.000 -3.267) 3.712 11.199 ( -0.283 -0.000 -0.479) 0.556 11.274 ( 0.038 0.000 0.238) 0.241 12.107 ( 0.233 0.000 -0.002) 0.233 12.228 ( -0.293 -0.000 -0.191) 0.350 12.649 ( 0.339 0.000 -2.448) 2.471 12.909 ( -0.015 -0.000 0.099) 0.100 12.968 ( -0.001 -0.000 0.917) 0.917 13.045 ( 0.385 0.000 0.880) 0.960 14.418 ( 0.133 0.000 0.100) 0.166 ======================= Grid point 61 (30/68) ======================= q-point: (-0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( -0.966 -1.758 -5.609) 5.957 0.788 ( -5.959 -8.869 0.148) 10.686 0.814 ( -1.836 -0.636 -0.964) 2.169 0.872 ( -1.321 -3.303 1.670) 3.930 0.981 ( -1.802 0.027 -4.047) 4.430 1.022 ( -1.395 0.884 -2.419) 2.930 1.034 ( -0.248 1.539 -1.649) 2.269 1.134 ( -0.072 -2.090 -4.762) 5.201 1.162 ( -0.616 0.021 -0.359) 0.714 1.215 ( 2.951 0.109 0.107) 2.955 1.256 ( 1.647 -1.962 0.138) 2.565 1.281 ( 1.353 1.142 1.283) 2.187 1.282 ( -0.290 2.135 1.731) 2.763 1.391 ( 1.612 -1.307 -0.473) 2.128 1.463 ( -3.546 -0.254 3.309) 4.857 1.535 ( 2.070 0.980 0.921) 2.469 1.563 ( 2.845 0.805 2.950) 4.177 1.571 ( 0.492 -1.321 1.186) 1.842 1.686 ( 0.715 1.520 -0.979) 1.944 1.696 ( -0.602 0.545 0.590) 1.003 1.728 ( -1.712 2.221 -0.563) 2.860 1.756 ( -2.480 -1.346 -1.428) 3.163 1.838 ( -0.004 1.057 0.126) 1.064 1.876 ( 1.278 0.583 -0.403) 1.461 1.887 ( -1.255 -3.637 -3.932) 5.501 1.931 ( 0.856 0.772 0.008) 1.152 1.959 ( 2.089 -0.999 -0.216) 2.325 2.013 ( 3.020 -0.423 0.751) 3.141 2.061 ( 0.365 -1.975 2.094) 2.901 2.089 ( -1.535 0.322 1.023) 1.873 2.122 ( 3.689 0.157 -3.303) 4.955 2.158 ( 1.376 -0.773 -1.425) 2.127 2.257 ( -1.421 1.741 2.733) 3.538 2.283 ( -0.683 0.605 2.730) 2.878 2.316 ( -4.875 -0.124 -4.236) 6.460 2.332 ( 0.215 -3.439 -1.256) 3.668 2.378 ( -0.568 -1.466 3.405) 3.750 2.465 ( -0.706 0.497 -1.030) 1.344 2.529 ( 0.778 -0.411 1.360) 1.620 2.588 ( -1.801 2.717 0.981) 3.404 2.633 ( -1.077 0.062 0.162) 1.091 2.688 ( 1.181 2.271 3.017) 3.957 2.716 ( 0.832 -0.848 1.548) 1.951 2.842 ( -1.334 0.950 -3.264) 3.652 3.387 ( 2.051 6.785 4.568) 8.433 4.929 ( -0.564 0.365 -0.013) 0.672 5.014 ( 1.836 -0.922 1.266) 2.413 5.356 ( -0.049 -2.126 -1.283) 2.483 5.618 ( -0.460 1.619 0.511) 1.759 5.720 ( 1.449 -1.687 -9.329) 9.591 6.141 ( -2.279 -0.676 8.521) 8.847 6.565 ( 1.192 1.671 0.134) 2.057 8.793 ( -0.349 -0.226 -0.834) 0.931 8.931 ( -2.189 -0.695 -1.765) 2.896 9.000 ( -0.883 -2.748 -0.961) 3.042 9.264 ( -1.107 1.175 -3.762) 4.094 9.836 ( 0.474 3.901 3.686) 5.388 10.054 ( 6.871 -1.883 6.355) 9.547 10.275 ( -0.188 -0.928 -1.219) 1.543 10.536 ( -4.018 1.525 -2.937) 5.206 11.191 ( -0.187 0.470 -0.485) 0.701 11.285 ( -0.181 -1.381 0.085) 1.396 12.120 ( 1.209 -0.504 -0.029) 1.310 12.220 ( -0.901 -0.088 -0.298) 0.953 12.643 ( 0.063 0.230 -2.362) 2.374 12.912 ( 0.158 -0.172 0.097) 0.253 12.968 ( -0.050 0.221 0.883) 0.912 13.055 ( 0.621 -0.051 0.884) 1.081 14.421 ( 0.253 -0.010 0.067) 0.262 ======================= Grid point 62 (31/68) ======================= q-point: (-0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 2.155 -2.808 -1.000) 3.678 0.798 ( -3.106 -2.738 0.293) 4.150 0.848 ( -1.417 -2.861 -2.279) 3.923 0.927 ( -0.779 -2.614 1.968) 3.363 0.953 ( -2.636 -3.430 -1.746) 4.665 1.026 ( 0.738 -3.425 -1.875) 3.974 1.055 ( 0.346 -2.656 -1.117) 2.902 1.124 ( -0.395 3.898 -0.259) 3.926 1.148 ( -1.108 -2.300 -3.755) 4.540 1.219 ( -0.762 2.067 -0.607) 2.285 1.233 ( 1.108 1.329 -0.403) 1.777 1.283 ( -0.330 0.311 1.240) 1.320 1.318 ( 2.060 -1.443 -0.475) 2.560 1.423 ( -6.009 -1.891 2.316) 6.712 1.443 ( 3.020 -1.399 -0.139) 3.331 1.530 ( 0.828 0.921 0.605) 1.379 1.577 ( 3.067 2.092 1.618) 4.050 1.622 ( 0.739 -1.101 2.749) 3.052 1.651 ( -0.363 3.960 2.300) 4.594 1.660 ( -0.380 0.558 -1.134) 1.319 1.702 ( -2.229 -1.257 -3.735) 4.528 1.763 ( 1.143 -0.669 -0.482) 1.409 1.829 ( 0.366 0.384 0.759) 0.926 1.878 ( -0.826 0.774 -0.696) 1.329 1.914 ( -0.782 -3.816 -2.458) 4.606 1.953 ( 1.500 -1.043 0.817) 2.002 1.986 ( 2.064 1.063 -1.709) 2.883 2.040 ( -0.284 0.846 -1.651) 1.877 2.069 ( 0.988 -0.728 0.676) 1.401 2.109 ( 0.699 -0.572 0.239) 0.934 2.146 ( -1.775 1.221 -3.687) 4.270 2.170 ( 2.298 0.491 1.395) 2.733 2.212 ( -2.474 -1.734 1.561) 3.401 2.264 ( 1.011 0.257 -0.920) 1.391 2.283 ( -1.103 -2.186 -2.187) 3.283 2.391 ( -1.082 -3.138 -2.899) 4.407 2.416 ( 1.194 -1.560 4.291) 4.719 2.443 ( -1.156 0.482 -0.407) 1.317 2.508 ( -2.399 1.876 1.546) 3.415 2.551 ( 0.597 0.672 1.829) 2.038 2.612 ( -0.803 1.118 0.044) 1.377 2.656 ( 0.721 4.196 2.212) 4.798 2.752 ( 0.311 -1.714 1.143) 2.083 2.796 ( -1.215 0.996 -2.420) 2.885 3.295 ( 1.868 9.744 6.258) 11.731 4.916 ( -0.475 0.264 0.195) 0.578 5.056 ( 1.128 -1.355 0.728) 1.907 5.386 ( 0.068 -1.831 -1.342) 2.271 5.592 ( -0.576 1.168 1.104) 1.707 5.737 ( 1.746 -1.261 -9.652) 9.890 6.145 ( -2.181 -0.603 8.221) 8.526 6.550 ( 0.971 1.975 0.028) 2.201 8.791 ( -0.194 -0.405 0.766) 0.888 8.936 ( -1.050 -2.172 -1.119) 2.660 9.035 ( -0.039 -2.694 -0.255) 2.707 9.222 ( -1.376 0.119 -3.576) 3.834 9.785 ( 0.935 4.995 3.387) 6.107 10.193 ( 6.332 -2.121 1.965) 6.961 10.253 ( -1.508 1.325 -3.172) 3.754 10.461 ( -3.877 0.396 1.376) 4.133 11.182 ( -0.196 0.150 -0.069) 0.256 11.304 ( -0.111 -1.192 -0.269) 1.227 12.149 ( 1.648 -0.698 -0.253) 1.807 12.206 ( -1.317 -0.001 -0.296) 1.350 12.634 ( 0.066 0.135 -2.142) 2.148 12.917 ( 0.168 -0.197 0.061) 0.266 12.965 ( -0.084 0.355 0.746) 0.830 13.063 ( 0.415 0.197 0.586) 0.745 14.424 ( 0.212 0.058 -0.094) 0.239 ======================= Grid point 67 (32/68) ======================= q-point: (-0.33 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -8.110 -0.000 1.778) 8.302 0.659 ( -1.481 -0.000 -4.850) 5.071 0.738 ( -9.449 -0.000 -0.823) 9.485 0.836 ( 1.137 0.000 0.708) 1.340 0.954 ( -1.176 -0.000 -3.370) 3.570 1.019 ( -1.388 -0.000 -3.572) 3.832 1.020 ( 0.263 0.000 -1.502) 1.525 1.125 ( 0.337 0.000 -1.987) 2.015 1.151 ( -0.242 -0.000 -0.322) 0.403 1.234 ( -0.288 -0.000 0.492) 0.570 1.273 ( 2.153 0.000 -0.595) 2.233 1.296 ( -0.562 -0.000 -0.984) 1.133 1.315 ( -0.093 -0.000 3.723) 3.724 1.415 ( 4.137 0.000 -0.713) 4.198 1.420 ( -3.812 -0.000 4.342) 5.778 1.549 ( -1.534 -0.000 -2.371) 2.824 1.550 ( 0.540 0.000 2.408) 2.467 1.637 ( 4.125 0.000 2.658) 4.907 1.658 ( -1.284 -0.000 -3.584) 3.807 1.686 ( -3.828 -0.000 -1.462) 4.098 1.725 ( -1.177 -0.000 2.384) 2.659 1.767 ( 3.942 0.000 0.634) 3.993 1.816 ( -2.470 -0.000 -2.765) 3.707 1.847 ( 0.093 0.000 -0.677) 0.684 1.904 ( 1.627 0.000 -1.354) 2.117 1.943 ( 0.739 0.000 1.150) 1.367 1.976 ( 0.450 0.000 2.371) 2.414 2.030 ( -0.806 -0.000 -0.479) 0.937 2.065 ( 4.267 0.000 0.311) 4.278 2.081 ( -0.698 -0.000 -0.134) 0.711 2.156 ( -3.031 -0.000 -1.968) 3.614 2.166 ( 4.391 0.000 -6.171) 7.574 2.220 ( -0.431 -0.000 0.119) 0.448 2.272 ( -1.803 -0.000 2.856) 3.378 2.300 ( -0.194 -0.000 -2.679) 2.686 2.326 ( 1.613 0.000 1.008) 1.902 2.368 ( -1.039 -0.000 7.387) 7.460 2.458 ( -0.580 -0.000 -0.501) 0.766 2.535 ( -0.233 -0.000 1.717) 1.733 2.576 ( -3.661 -0.000 -1.481) 3.949 2.606 ( -1.636 -0.000 2.076) 2.643 2.727 ( 1.116 0.000 0.926) 1.450 2.736 ( 1.743 0.000 2.504) 3.051 2.820 ( -1.920 -0.000 -4.162) 4.583 3.498 ( 4.045 0.000 4.511) 6.059 4.922 ( -0.775 -0.000 -0.008) 0.775 5.035 ( 1.741 0.000 0.766) 1.902 5.332 ( -0.270 -0.000 -1.294) 1.322 5.623 ( -1.419 -0.000 1.052) 1.767 5.702 ( 2.268 0.000 -9.199) 9.474 6.127 ( -2.582 -0.000 8.415) 8.802 6.601 ( 1.886 0.000 0.122) 1.890 8.790 ( 0.093 0.000 -1.039) 1.043 8.882 ( -1.797 -0.000 -3.040) 3.532 8.970 ( -0.809 -0.000 0.980) 1.271 9.241 ( -2.192 -0.000 -3.661) 4.268 9.892 ( 1.122 0.000 3.897) 4.056 10.147 ( 6.608 0.000 5.691) 8.721 10.265 ( 0.061 0.000 -0.189) 0.198 10.481 ( -4.524 -0.000 -4.117) 6.117 11.188 ( -0.513 -0.000 -0.837) 0.982 11.269 ( -0.461 -0.000 0.334) 0.569 12.136 ( 1.851 0.000 -0.079) 1.853 12.204 ( -1.322 -0.000 -0.220) 1.340 12.636 ( -0.238 -0.000 -2.346) 2.358 12.914 ( 0.305 0.000 0.116) 0.326 12.972 ( -0.031 -0.000 0.877) 0.877 13.068 ( 0.885 0.000 0.843) 1.223 14.426 ( 0.381 0.000 0.024) 0.382 ======================= Grid point 68 (33/68) ======================= q-point: (-0.17 -0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -10.100 -10.326 -1.344) 14.506 0.652 ( -8.413 -8.209 2.717) 12.064 0.682 ( 1.300 -4.016 -3.044) 5.204 0.881 ( 1.004 -3.378 1.329) 3.766 0.930 ( -0.836 0.374 -1.606) 1.848 1.008 ( 0.526 -1.041 -1.795) 2.141 1.038 ( 0.820 -1.594 -0.954) 2.030 1.077 ( -7.821 -1.072 0.985) 7.956 1.156 ( -0.355 -0.413 -0.441) 0.701 1.234 ( -1.078 -0.613 -0.114) 1.246 1.240 ( -1.434 1.725 0.229) 2.255 1.275 ( -0.246 1.305 0.116) 1.333 1.317 ( -1.554 -0.102 -1.418) 2.107 1.388 ( 0.290 3.319 3.917) 5.142 1.483 ( 4.499 -0.403 -0.001) 4.517 1.534 ( 0.398 -1.051 -0.660) 1.303 1.579 ( -0.355 -1.892 0.871) 2.113 1.623 ( -2.722 0.580 -4.124) 4.976 1.658 ( 0.466 0.498 0.609) 0.914 1.680 ( 2.120 -0.859 0.140) 2.291 1.706 ( -0.324 1.796 2.609) 3.184 1.782 ( -0.168 -0.193 0.034) 0.258 1.836 ( 1.433 -0.268 -0.574) 1.567 1.847 ( 1.553 -0.302 -0.264) 1.604 1.908 ( 0.897 0.816 -1.179) 1.691 1.971 ( 0.625 -1.517 2.564) 3.044 1.976 ( -2.164 -2.088 0.428) 3.037 2.048 ( -2.257 0.427 -4.326) 4.898 2.063 ( 1.647 -0.603 -2.120) 2.752 2.105 ( 0.790 0.378 -0.736) 1.144 2.124 ( 4.002 -0.526 -0.180) 4.041 2.198 ( 2.109 0.835 -2.612) 3.459 2.225 ( 1.145 1.458 1.681) 2.503 2.254 ( -1.318 0.473 1.222) 1.859 2.295 ( 1.402 0.452 -2.089) 2.556 2.333 ( -0.798 -0.859 -0.758) 1.396 2.405 ( -0.147 -2.746 4.885) 5.606 2.443 ( -0.894 1.149 -0.050) 1.456 2.503 ( -2.944 0.890 0.469) 3.111 2.550 ( -1.386 -0.624 1.989) 2.503 2.588 ( -2.107 -0.299 0.436) 2.173 2.738 ( 1.198 3.126 -0.231) 3.355 2.746 ( 0.554 -0.251 0.308) 0.682 2.778 ( -1.559 -0.107 -1.600) 2.236 3.497 ( 3.466 8.048 4.551) 9.874 4.912 ( -0.665 0.073 0.218) 0.704 5.057 ( 0.852 -0.383 0.250) 0.967 5.345 ( -0.195 -2.409 -1.296) 2.743 5.598 ( -1.435 0.786 1.130) 1.989 5.720 ( 2.516 -1.005 -8.681) 9.094 6.124 ( -2.480 -0.913 8.104) 8.524 6.606 ( 1.666 2.457 -0.072) 2.970 8.792 ( 0.567 -0.376 0.199) 0.709 8.884 ( -0.227 -2.040 -1.414) 2.492 8.984 ( -0.620 -2.811 0.406) 2.907 9.196 ( -2.310 0.534 -2.816) 3.681 9.880 ( 0.795 4.067 2.921) 5.070 10.236 ( 2.413 -1.432 1.398) 3.135 10.258 ( 0.581 1.471 -2.637) 3.075 10.426 ( -1.645 -0.185 1.258) 2.079 11.176 ( -0.778 0.064 -0.529) 0.943 11.277 ( -0.431 -1.569 0.088) 1.630 12.163 ( 1.774 -0.227 -0.344) 1.821 12.187 ( -1.200 -0.153 -0.059) 1.212 12.627 ( -0.233 -0.056 -2.139) 2.153 12.919 ( 0.305 -0.053 0.090) 0.322 12.972 ( -0.063 0.290 0.724) 0.783 13.078 ( 0.688 0.390 0.526) 0.950 14.429 ( 0.341 0.154 -0.144) 0.401 ======================= Grid point 74 (34/68) ======================= q-point: (-0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( -8.216 -0.000 9.911) 12.874 0.429 ( -12.743 -0.000 5.137) 13.739 0.667 ( 2.507 0.000 -1.069) 2.725 0.846 ( -20.411 -0.000 10.073) 22.762 0.871 ( 1.047 0.000 1.221) 1.608 0.920 ( -0.429 -0.000 -0.905) 1.002 1.029 ( 0.905 0.000 -0.871) 1.256 1.039 ( 1.590 0.000 -0.607) 1.702 1.143 ( -0.143 -0.000 -0.220) 0.262 1.213 ( -1.002 -0.000 0.172) 1.016 1.269 ( 2.688 0.000 -2.051) 3.381 1.291 ( -0.149 -0.000 1.015) 1.026 1.300 ( -0.867 -0.000 -0.397) 0.953 1.423 ( -2.999 -0.000 2.150) 3.690 1.517 ( 3.526 0.000 -1.143) 3.706 1.555 ( -0.523 -0.000 0.788) 0.946 1.564 ( 3.923 0.000 -0.996) 4.047 1.601 ( -1.674 -0.000 -3.587) 3.958 1.634 ( 0.647 0.000 -1.014) 1.202 1.702 ( 0.141 0.000 0.187) 0.234 1.716 ( -0.887 -0.000 2.421) 2.578 1.780 ( -0.477 -0.000 4.971) 4.993 1.846 ( -1.853 -0.000 -0.347) 1.885 1.887 ( 2.829 0.000 -0.758) 2.929 1.896 ( -1.420 -0.000 0.115) 1.425 1.930 ( 3.595 0.000 -3.706) 5.163 1.987 ( 1.211 0.000 1.853) 2.214 2.017 ( -1.058 -0.000 -4.394) 4.520 2.097 ( 3.343 0.000 -2.465) 4.153 2.112 ( 0.728 0.000 0.109) 0.736 2.178 ( 4.219 0.000 -1.656) 4.533 2.238 ( 0.765 0.000 -1.268) 1.481 2.241 ( 0.506 0.000 1.333) 1.426 2.270 ( -0.468 -0.000 -2.815) 2.854 2.275 ( 1.075 0.000 -0.525) 1.197 2.347 ( -0.544 -0.000 -1.002) 1.140 2.365 ( -2.071 -0.000 5.090) 5.495 2.453 ( 0.235 0.000 0.525) 0.575 2.457 ( -3.625 -0.000 0.252) 3.634 2.529 ( -1.906 -0.000 2.413) 3.075 2.553 ( -3.190 -0.000 -0.863) 3.304 2.742 ( -1.242 -0.000 -1.809) 2.195 2.756 ( 0.789 0.000 -0.009) 0.789 2.781 ( 0.643 0.000 1.163) 1.329 3.601 ( 1.122 0.000 0.362) 1.178 4.905 ( -0.577 -0.000 0.393) 0.698 5.067 ( 0.902 0.000 0.443) 1.005 5.319 ( -0.132 -0.000 -1.164) 1.172 5.585 ( -1.663 -0.000 1.043) 1.964 5.728 ( 3.051 0.000 -7.487) 8.085 6.106 ( -2.412 -0.000 7.606) 7.979 6.648 ( 1.525 0.000 -0.695) 1.676 8.788 ( 0.162 0.000 -0.879) 0.894 8.884 ( 2.133 0.000 0.937) 2.330 8.951 ( -0.875 -0.000 0.939) 1.284 9.164 ( -2.101 -0.000 -1.358) 2.502 9.919 ( -0.850 -0.000 -0.348) 0.918 10.240 ( -0.031 -0.000 0.039) 0.050 10.266 ( 0.131 0.000 -0.133) 0.187 10.430 ( 1.309 0.000 1.110) 1.717 11.164 ( -0.770 -0.000 -0.266) 0.814 11.257 ( -0.539 -0.000 0.227) 0.585 12.170 ( -1.051 -0.000 0.194) 1.068 12.185 ( 1.742 0.000 -0.379) 1.782 12.618 ( -0.171 -0.000 -1.943) 1.951 12.923 ( 0.283 0.000 0.093) 0.298 12.975 ( -0.146 -0.000 0.515) 0.535 13.090 ( 0.483 0.000 0.151) 0.506 14.434 ( 0.300 0.000 -0.329) 0.445 ======================= Grid point 75 (35/68) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.311 0.000 8.385) 8.391 0.652 ( -3.896 -0.000 12.934) 13.508 0.761 ( 1.863 0.000 -0.110) 1.866 0.967 ( 2.343 0.000 2.416) 3.366 0.967 ( 1.044 0.000 3.354) 3.512 1.087 ( 0.268 0.000 0.495) 0.563 1.118 ( 1.644 0.000 3.230) 3.624 1.124 ( 7.302 0.000 17.871) 19.305 1.158 ( 1.062 0.000 0.961) 1.433 1.220 ( -0.815 -0.000 0.962) 1.261 1.250 ( -0.898 -0.000 -3.029) 3.159 1.288 ( -0.846 0.000 -0.528) 0.997 1.288 ( 0.739 0.000 -0.067) 0.742 1.328 ( -0.321 -0.000 -0.865) 0.923 1.550 ( 1.820 0.000 -0.132) 1.825 1.567 ( -5.021 -0.000 4.196) 6.544 1.570 ( -2.029 -0.000 0.937) 2.235 1.587 ( -0.225 -0.000 -2.905) 2.914 1.663 ( -0.702 -0.000 -1.157) 1.353 1.695 ( 0.243 0.000 0.195) 0.312 1.714 ( -0.511 -0.000 1.045) 1.164 1.762 ( 0.271 0.000 -2.530) 2.545 1.809 ( -0.802 -0.000 -2.236) 2.376 1.835 ( -0.880 -0.000 -0.688) 1.117 1.921 ( 2.495 0.000 -5.144) 5.717 1.926 ( -1.585 -0.000 2.988) 3.383 1.989 ( 1.463 0.000 -3.205) 3.524 2.007 ( 0.040 0.000 -0.857) 0.858 2.096 ( 0.321 0.000 0.539) 0.627 2.129 ( 0.571 0.000 -3.227) 3.277 2.151 ( 1.563 0.000 -1.447) 2.130 2.197 ( -2.570 -0.000 -1.222) 2.846 2.218 ( 2.510 0.000 5.152) 5.731 2.258 ( 1.513 0.000 1.893) 2.424 2.336 ( -0.950 -0.000 1.978) 2.194 2.356 ( 3.335 0.000 0.275) 3.346 2.433 ( -0.138 -0.000 2.920) 2.924 2.437 ( -1.192 -0.000 1.174) 1.673 2.474 ( 1.515 0.000 0.372) 1.560 2.492 ( -2.144 -0.000 -0.699) 2.255 2.532 ( -0.034 -0.000 1.997) 1.998 2.650 ( -3.053 -0.000 -4.998) 5.856 2.753 ( -0.158 -0.000 -0.240) 0.287 2.826 ( 2.581 0.000 -1.256) 2.871 3.292 ( -6.169 -0.000 -11.912) 13.415 4.917 ( 0.112 0.000 0.680) 0.689 5.144 ( 0.570 0.000 1.919) 2.002 5.296 ( 0.322 0.000 -0.743) 0.810 5.581 ( -0.322 -0.000 0.718) 0.787 5.644 ( 0.995 0.000 -3.025) 3.184 6.184 ( -1.418 -0.000 2.960) 3.282 6.623 ( -0.324 -0.000 -0.870) 0.928 8.774 ( 0.199 0.000 -0.562) 0.596 8.961 ( -0.151 -0.000 0.744) 0.759 9.046 ( 1.172 0.000 4.197) 4.357 9.231 ( 4.215 0.000 3.398) 5.414 9.689 ( -4.010 -0.000 -6.693) 7.802 10.271 ( 0.148 0.000 0.046) 0.155 10.330 ( 1.554 0.000 -1.916) 2.467 10.396 ( -2.125 -0.000 1.418) 2.555 11.193 ( 0.827 0.000 1.068) 1.350 11.243 ( -0.281 -0.000 -0.145) 0.316 12.179 ( 0.285 0.000 0.751) 0.803 12.197 ( 0.056 0.000 -0.443) 0.446 12.578 ( 0.572 0.000 -1.549) 1.651 12.930 ( 0.005 0.000 0.151) 0.151 12.971 ( -0.340 -0.000 0.068) 0.347 13.076 ( -0.473 -0.000 -0.625) 0.784 14.422 ( -0.032 -0.000 -0.604) 0.605 ======================= Grid point 76 (36/68) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( 0.754 -1.007 9.952) 10.031 0.730 ( 1.320 -6.555 5.726) 8.803 0.830 ( 1.057 -5.534 0.919) 5.709 0.981 ( 2.478 2.036 2.541) 4.091 1.005 ( 0.981 -0.739 2.647) 2.918 1.068 ( -0.580 1.810 0.641) 2.006 1.121 ( 1.155 3.505 1.298) 3.912 1.148 ( 0.275 0.899 0.611) 1.121 1.166 ( -0.857 2.447 -1.356) 2.926 1.220 ( -1.914 1.636 -0.434) 2.555 1.270 ( 0.149 0.157 0.502) 0.547 1.308 ( 3.151 -0.941 -0.831) 3.391 1.327 ( -1.028 -1.543 -1.563) 2.425 1.355 ( 5.447 -5.433 10.353) 12.898 1.502 ( -3.606 0.544 3.199) 4.851 1.530 ( -1.810 1.345 -1.986) 3.005 1.567 ( -1.177 -0.413 2.439) 2.739 1.580 ( -1.328 -0.361 -2.675) 3.008 1.633 ( -1.388 1.731 -0.601) 2.299 1.695 ( -0.295 -1.067 -1.086) 1.550 1.729 ( -0.523 -0.348 -0.430) 0.761 1.744 ( 0.392 0.222 -0.605) 0.755 1.796 ( 0.186 0.088 -2.107) 2.117 1.835 ( -0.643 -0.922 -0.543) 1.248 1.905 ( -0.792 0.362 -1.076) 1.384 1.910 ( -1.041 2.646 -0.756) 2.942 1.975 ( 1.265 1.920 -2.239) 3.209 2.030 ( 1.590 -2.584 -2.068) 3.671 2.091 ( -0.897 2.530 -0.858) 2.818 2.125 ( -1.672 2.027 -2.620) 3.710 2.147 ( -1.207 -1.413 -1.314) 2.276 2.162 ( 0.297 -2.592 0.664) 2.692 2.268 ( 1.128 -0.169 1.428) 1.828 2.306 ( -0.982 1.693 1.386) 2.398 2.334 ( -1.515 4.974 0.824) 5.264 2.369 ( 4.234 -4.099 3.562) 6.886 2.389 ( 0.809 0.018 0.513) 0.958 2.476 ( 0.614 -1.778 0.552) 1.960 2.484 ( -0.178 -0.093 2.259) 2.268 2.493 ( 2.424 0.430 -0.178) 2.468 2.573 ( 0.527 -2.543 2.487) 3.596 2.602 ( -2.809 -0.860 -3.828) 4.825 2.751 ( -0.587 -0.423 0.155) 0.741 2.847 ( 2.159 0.923 -1.896) 3.018 3.205 ( -1.808 0.589 -5.936) 6.233 4.921 ( 0.288 0.067 0.509) 0.589 5.135 ( -1.169 1.013 0.905) 1.793 5.314 ( 0.517 -1.828 -0.878) 2.093 5.585 ( 0.574 -0.070 0.662) 0.879 5.638 ( 0.097 0.635 -3.348) 3.409 6.195 ( -0.237 -1.689 3.488) 3.883 6.599 ( -0.672 1.875 -0.376) 2.026 8.795 ( 0.080 -2.505 -0.402) 2.538 8.945 ( -0.048 1.845 0.827) 2.023 9.081 ( 0.697 -1.424 2.813) 3.229 9.276 ( 2.096 1.450 0.511) 2.600 9.649 ( -0.350 -1.115 -3.116) 3.328 10.167 ( -2.475 6.304 -2.622) 7.263 10.374 ( -3.847 -3.365 -0.678) 5.156 10.420 ( 4.194 -0.868 2.717) 5.072 11.201 ( 0.655 0.413 0.521) 0.933 11.256 ( 0.195 -1.623 -0.141) 1.641 12.173 ( 0.269 1.101 -0.030) 1.133 12.201 ( -0.508 -0.670 -0.007) 0.841 12.583 ( 0.679 -0.138 -1.732) 1.865 12.928 ( -0.172 0.118 0.114) 0.238 12.968 ( -0.116 0.002 0.298) 0.320 13.067 ( -0.503 0.055 -0.223) 0.552 14.419 ( -0.032 0.048 -0.458) 0.462 ======================= Grid point 77 (37/68) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 4.598 -5.005 6.005) 9.069 0.839 ( 0.284 -2.974 1.842) 3.510 0.916 ( -1.123 -3.331 -0.634) 3.572 0.984 ( 0.939 -0.888 1.436) 1.932 0.993 ( -1.772 3.702 -1.851) 4.502 1.029 ( 0.642 3.205 1.816) 3.739 1.092 ( 0.600 1.270 -1.048) 1.753 1.110 ( -1.674 1.089 -1.990) 2.819 1.153 ( -0.738 0.536 -1.659) 1.893 1.170 ( 1.879 1.410 1.757) 2.934 1.245 ( -2.045 1.698 -1.120) 2.885 1.316 ( 0.443 0.986 0.991) 1.466 1.345 ( 0.280 -0.267 -0.484) 0.620 1.458 ( -2.249 1.103 -2.597) 3.608 1.500 ( 0.128 -1.962 2.513) 3.191 1.530 ( -0.324 1.145 1.088) 1.612 1.541 ( 3.187 -1.525 2.868) 4.550 1.568 ( -1.183 -1.829 -1.404) 2.592 1.600 ( -2.082 -0.691 0.062) 2.194 1.691 ( -1.203 -0.152 -3.748) 3.940 1.708 ( -0.284 1.803 0.388) 1.866 1.750 ( 0.479 0.456 2.779) 2.856 1.808 ( -0.422 -3.082 -0.202) 3.118 1.839 ( 0.610 -0.072 -0.568) 0.837 1.881 ( -1.937 -0.151 0.280) 1.963 1.888 ( 0.349 -0.522 -0.978) 1.162 1.979 ( 2.481 -0.191 -3.378) 4.196 2.041 ( -0.892 2.267 -0.759) 2.552 2.055 ( -1.468 0.511 -0.392) 1.603 2.078 ( 0.393 0.183 -1.837) 1.888 2.141 ( -0.713 -0.025 -3.210) 3.289 2.179 ( -1.257 -0.953 -0.187) 1.588 2.211 ( -1.014 5.156 -0.286) 5.262 2.283 ( 0.250 0.668 1.040) 1.261 2.309 ( -0.605 -1.229 -0.553) 1.478 2.409 ( 1.256 0.435 1.807) 2.243 2.444 ( -1.066 0.764 -1.595) 2.065 2.491 ( 2.278 -2.596 2.671) 4.366 2.512 ( -0.112 -2.366 -0.322) 2.391 2.532 ( 2.856 0.648 0.907) 3.066 2.587 ( -1.140 -0.964 -1.239) 1.940 2.617 ( 0.099 -1.140 3.530) 3.711 2.752 ( -0.719 -0.669 0.814) 1.275 2.840 ( 1.124 2.056 -1.691) 2.890 3.220 ( 2.431 -2.555 4.140) 5.439 4.924 ( 0.208 0.160 0.441) 0.513 5.099 ( -1.812 0.910 -0.376) 2.062 5.350 ( 0.602 -1.865 -1.086) 2.240 5.597 ( 1.323 0.285 -0.304) 1.387 5.613 ( -0.617 0.645 -3.421) 3.536 6.240 ( 0.344 -2.328 4.184) 4.801 6.555 ( -0.749 2.198 -0.142) 2.327 8.838 ( -0.028 -2.642 0.639) 2.718 8.923 ( 0.354 1.329 0.831) 1.606 9.102 ( -0.124 0.199 0.431) 0.491 9.236 ( -0.587 3.590 -2.795) 4.587 9.704 ( 2.964 -3.312 1.793) 4.792 10.052 ( -3.317 2.202 -3.597) 5.366 10.345 ( -1.504 1.475 -1.268) 2.459 10.500 ( 2.229 -2.152 4.064) 5.110 11.198 ( 0.088 0.714 -0.058) 0.721 11.286 ( 0.410 -1.597 -0.183) 1.659 12.159 ( -0.042 0.664 -0.568) 0.875 12.201 ( -0.386 -0.110 0.073) 0.408 12.588 ( 0.552 -0.049 -1.913) 1.991 12.924 ( -0.179 0.130 0.063) 0.230 12.970 ( 0.028 -0.102 0.505) 0.516 13.063 ( -0.270 -0.197 0.242) 0.412 14.418 ( 0.010 -0.018 -0.269) 0.270 ======================= Grid point 78 (38/68) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -7.377 5.496 -2.943) 9.659 0.842 ( 2.210 5.723 -1.369) 6.286 0.854 ( 0.774 1.131 1.509) 2.038 0.935 ( -0.320 -2.149 0.201) 2.182 0.995 ( -0.808 2.132 1.944) 2.996 1.052 ( -0.401 -2.678 0.848) 2.838 1.079 ( 2.246 2.354 1.322) 3.512 1.096 ( -0.605 -1.054 -0.898) 1.511 1.127 ( 1.122 0.485 -0.672) 1.395 1.180 ( -1.922 1.059 -1.703) 2.777 1.217 ( 2.628 -0.661 1.519) 3.106 1.302 ( 0.242 2.693 1.883) 3.295 1.323 ( -2.188 0.938 -0.261) 2.395 1.410 ( -2.355 0.173 -0.068) 2.363 1.499 ( 1.106 1.561 -2.985) 3.546 1.533 ( -1.768 -1.449 -0.491) 2.338 1.560 ( -0.479 0.166 -0.248) 0.564 1.575 ( 0.558 -2.267 -1.455) 2.751 1.620 ( 1.873 -1.242 -3.144) 3.864 1.687 ( 0.554 -1.132 3.951) 4.147 1.741 ( -1.630 1.480 5.034) 5.494 1.758 ( 0.644 -4.251 0.698) 4.356 1.820 ( 0.533 -0.068 -0.761) 0.931 1.863 ( 1.218 -0.197 0.195) 1.249 1.878 ( -1.174 -0.757 -2.570) 2.925 1.901 ( 0.457 -1.983 -0.387) 2.071 1.985 ( 0.015 1.295 -3.323) 3.566 1.999 ( -0.919 0.863 -1.665) 2.089 2.045 ( 2.521 0.981 -0.435) 2.740 2.083 ( 1.759 0.464 -0.315) 1.846 2.118 ( -1.047 0.319 -1.488) 1.847 2.169 ( 1.519 -0.231 -2.208) 2.690 2.187 ( -1.736 -2.725 -1.982) 3.790 2.271 ( -1.156 0.506 1.247) 1.774 2.313 ( 1.034 0.479 -0.455) 1.227 2.371 ( -2.616 1.558 0.662) 3.116 2.443 ( 1.591 2.322 1.992) 3.449 2.508 ( -0.815 1.339 0.127) 1.572 2.539 ( 0.623 0.808 1.615) 1.910 2.561 ( -0.979 -1.595 -0.246) 1.887 2.587 ( -0.726 -1.609 -0.511) 1.838 2.636 ( 0.506 -0.814 2.574) 2.746 2.756 ( -0.438 -0.407 1.159) 1.304 2.812 ( 0.501 2.098 -1.275) 2.506 3.336 ( 1.839 -5.613 5.774) 8.260 4.925 ( 0.009 0.185 0.605) 0.633 5.070 ( -1.025 0.006 -0.624) 1.200 5.368 ( 0.351 0.093 -1.417) 1.462 5.588 ( 0.338 0.400 -4.924) 4.951 5.610 ( 0.645 0.143 0.724) 0.980 6.276 ( -0.567 -0.339 4.397) 4.446 6.531 ( -0.050 -0.381 -0.285) 0.478 8.868 ( -0.025 -0.516 1.513) 1.599 8.919 ( 1.215 0.944 1.666) 2.268 9.066 ( -1.609 2.616 -2.551) 3.993 9.179 ( 0.394 2.088 -0.902) 2.309 9.794 ( 1.116 -2.972 2.204) 3.864 10.012 ( -1.651 -3.243 -4.382) 5.696 10.299 ( -0.802 1.778 -1.276) 2.331 10.553 ( 1.581 0.118 4.278) 4.563 11.184 ( -0.380 0.688 -0.220) 0.817 11.304 ( 0.165 -0.150 -0.211) 0.307 12.151 ( -0.280 -0.141 -0.651) 0.722 12.198 ( 0.259 0.342 0.053) 0.432 12.587 ( 0.339 0.170 -1.893) 1.931 12.921 ( -0.009 0.004 0.057) 0.058 12.974 ( -0.047 -0.205 0.481) 0.525 13.068 ( -0.024 -0.485 0.270) 0.556 14.419 ( 0.052 -0.133 -0.225) 0.267 ======================= Grid point 79 (39/68) ======================= q-point: (-0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -3.631 4.179 6.423) 8.479 0.776 ( -1.308 4.909 1.992) 5.457 0.807 ( -0.565 6.140 3.907) 7.299 0.898 ( -1.357 -0.180 -0.710) 1.542 1.010 ( 0.888 3.109 2.870) 4.323 1.024 ( 0.581 1.276 0.326) 1.440 1.087 ( 0.790 0.563 1.600) 1.871 1.126 ( 3.981 0.562 -2.767) 4.881 1.150 ( 0.680 -0.279 0.583) 0.938 1.185 ( -0.392 -3.748 -2.270) 4.399 1.239 ( -1.665 1.092 1.941) 2.780 1.261 ( 0.451 2.009 4.006) 4.504 1.289 ( -1.778 -0.357 0.917) 2.032 1.387 ( -1.575 -0.275 1.013) 1.893 1.489 ( -0.155 -1.401 -1.558) 2.101 1.538 ( 0.730 0.302 -1.188) 1.427 1.563 ( 0.020 -0.790 1.198) 1.435 1.631 ( 1.193 -1.712 -0.743) 2.215 1.660 ( -0.212 -0.178 -0.257) 0.377 1.661 ( -0.489 -0.237 0.668) 0.861 1.743 ( 0.028 -0.347 1.254) 1.301 1.796 ( 0.377 0.990 -1.392) 1.749 1.834 ( -0.534 -1.410 -0.712) 1.667 1.860 ( 2.157 0.655 -2.715) 3.529 1.879 ( 0.230 -0.210 -0.181) 0.360 1.936 ( 0.407 0.458 -1.978) 2.071 1.963 ( 0.310 -0.779 -0.742) 1.119 1.997 ( 0.333 -1.798 -0.332) 1.858 2.042 ( 0.390 0.805 -1.879) 2.081 2.098 ( 0.129 0.152 0.077) 0.214 2.126 ( 3.281 0.293 -2.269) 4.000 2.199 ( 1.241 -1.559 -3.398) 3.939 2.220 ( 0.526 -3.310 -0.692) 3.422 2.255 ( -1.654 -0.192 1.710) 2.387 2.320 ( -1.757 1.756 2.404) 3.457 2.329 ( 1.408 -0.187 1.275) 1.909 2.391 ( -0.108 4.590 1.695) 4.894 2.488 ( -0.631 0.517 0.106) 0.823 2.512 ( -2.539 1.407 0.137) 2.906 2.547 ( -0.790 0.412 0.302) 0.941 2.592 ( -1.572 -0.314 0.418) 1.657 2.672 ( 0.204 -1.919 0.884) 2.123 2.758 ( 0.100 0.179 0.603) 0.637 2.793 ( 0.478 0.781 -0.701) 1.153 3.422 ( -2.864 -4.789 -1.361) 5.743 4.921 ( -0.240 0.261 0.670) 0.758 5.075 ( 0.777 -0.950 0.590) 1.362 5.348 ( 0.024 2.126 -1.396) 2.544 5.584 ( -0.037 -0.813 -2.526) 2.654 5.617 ( 1.346 0.418 -1.076) 1.773 6.256 ( -1.934 1.790 3.852) 4.667 6.563 ( 0.640 -2.864 -0.597) 2.995 8.846 ( -0.415 2.835 -0.129) 2.868 8.948 ( 2.807 0.164 4.648) 5.432 8.998 ( -1.350 1.800 -1.958) 2.983 9.173 ( 1.150 0.752 0.746) 1.563 9.812 ( -3.611 -1.787 -2.042) 4.517 10.081 ( 1.743 -6.088 -3.720) 7.345 10.276 ( 0.185 0.210 0.770) 0.819 10.551 ( 0.079 2.985 2.524) 3.910 11.173 ( -0.167 0.190 0.442) 0.509 11.293 ( -0.286 1.352 -0.261) 1.406 12.153 ( -0.282 -0.821 -0.274) 0.910 12.198 ( 0.843 0.586 0.019) 1.026 12.582 ( 0.249 0.280 -1.706) 1.747 12.923 ( 0.150 -0.100 0.067) 0.192 12.976 ( -0.249 -0.219 0.272) 0.429 13.076 ( -0.005 -0.530 -0.137) 0.547 14.421 ( 0.052 -0.180 -0.372) 0.416 ======================= Grid point 80 (40/68) ======================= q-point: (-0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 0.568 1.992 12.612) 12.781 0.673 ( -4.636 1.532 9.635) 10.801 0.758 ( 3.542 4.218 2.686) 6.128 0.911 ( 1.087 -1.160 1.708) 2.333 0.969 ( 0.208 2.109 2.734) 3.460 1.045 ( 1.544 -1.378 1.196) 2.390 1.091 ( -0.748 3.750 5.958) 7.080 1.116 ( 1.426 3.301 5.119) 6.256 1.142 ( 2.380 0.760 0.690) 2.592 1.213 ( -1.306 -1.970 -1.719) 2.922 1.247 ( 1.687 -0.271 1.173) 2.072 1.264 ( 0.204 -1.562 0.495) 1.652 1.290 ( -0.434 -0.733 0.174) 0.870 1.364 ( -1.984 0.976 -0.732) 2.329 1.533 ( 0.864 0.418 -0.011) 0.960 1.546 ( 1.025 -3.747 1.425) 4.138 1.584 ( 0.820 -0.438 0.221) 0.956 1.601 ( -2.951 0.146 2.832) 4.092 1.669 ( -0.509 -0.759 -1.286) 1.577 1.688 ( 1.688 1.119 0.171) 2.032 1.735 ( -1.588 0.095 0.172) 1.600 1.770 ( 0.333 1.066 -4.467) 4.604 1.832 ( -1.756 -0.665 -2.009) 2.750 1.859 ( -0.012 1.201 -2.343) 2.633 1.892 ( 2.005 0.009 -1.016) 2.248 1.930 ( -0.081 -1.974 -1.509) 2.486 1.973 ( 1.171 1.420 0.175) 1.849 2.016 ( -1.430 0.184 -0.090) 1.444 2.062 ( 2.861 -2.658 -0.767) 3.980 2.112 ( 1.433 -0.623 -0.449) 1.626 2.140 ( 1.978 1.661 -2.910) 3.891 2.207 ( -1.497 -0.029 -0.928) 1.761 2.238 ( 0.206 1.335 0.931) 1.640 2.276 ( 1.100 3.661 1.534) 4.119 2.289 ( 1.796 -3.074 0.752) 3.639 2.351 ( 0.782 1.471 1.758) 2.422 2.375 ( -1.768 -4.326 1.436) 4.889 2.457 ( -0.485 0.748 -0.006) 0.892 2.480 ( -0.475 0.898 0.578) 1.169 2.518 ( -2.460 0.666 0.886) 2.698 2.566 ( -1.149 1.647 0.870) 2.188 2.687 ( -1.455 -0.850 -2.347) 2.890 2.757 ( 0.228 0.419 -0.186) 0.512 2.798 ( 1.414 -0.164 -0.234) 1.442 3.395 ( -6.713 -2.226 -9.421) 11.781 4.917 ( -0.188 0.135 0.703) 0.740 5.113 ( 1.701 -1.028 1.826) 2.699 5.311 ( 0.102 1.939 -0.915) 2.146 5.586 ( -0.817 -0.348 0.252) 0.923 5.631 ( 1.858 -0.210 -3.022) 3.554 6.211 ( -2.177 1.468 3.180) 4.124 6.609 ( 0.280 -2.155 -1.017) 2.399 8.795 ( 0.074 2.754 -0.482) 2.797 8.958 ( -1.042 -0.435 0.367) 1.187 9.013 ( 3.202 0.416 4.822) 5.803 9.184 ( 2.282 0.724 2.158) 3.223 9.762 ( -5.007 -0.798 -5.736) 7.656 10.190 ( 1.463 -6.274 -3.013) 7.113 10.303 ( 2.424 -0.407 2.771) 3.704 10.480 ( -2.434 4.509 0.094) 5.125 11.178 ( 0.482 -0.210 1.173) 1.285 11.262 ( -0.518 1.538 -0.261) 1.644 12.166 ( -0.067 -1.008 0.329) 1.063 12.199 ( 0.799 0.697 -0.138) 1.070 12.578 ( 0.353 0.200 -1.544) 1.596 12.927 ( 0.156 -0.092 0.107) 0.210 12.975 ( -0.395 -0.119 0.067) 0.418 13.080 ( -0.222 -0.295 -0.570) 0.679 14.423 ( 0.009 -0.114 -0.561) 0.573 ======================= Grid point 82 (41/68) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.672 ( 1.149 0.000 3.385) 3.575 0.717 ( 4.258 0.000 10.229) 11.080 0.793 ( 1.065 0.000 -1.111) 1.539 0.993 ( -0.267 -0.000 1.633) 1.654 1.049 ( 0.303 0.000 0.186) 0.356 1.074 ( 1.582 0.000 -0.067) 1.584 1.150 ( -0.979 -0.000 0.270) 1.016 1.172 ( -2.017 -0.000 0.041) 2.018 1.181 ( 0.010 0.000 2.396) 2.396 1.182 ( -2.487 -0.000 -2.912) 3.830 1.268 ( -0.708 -0.000 -1.059) 1.274 1.270 ( -3.126 -0.000 -4.183) 5.222 1.327 ( 0.725 0.000 -2.471) 2.575 1.427 ( 5.872 0.000 9.924) 11.531 1.468 ( -2.505 -0.000 5.933) 6.440 1.515 ( -2.129 -0.000 1.545) 2.630 1.534 ( -0.716 -0.000 -3.329) 3.405 1.559 ( -1.257 -0.000 -1.359) 1.851 1.636 ( -0.859 -0.000 0.635) 1.068 1.682 ( 0.131 0.000 0.968) 0.977 1.729 ( 0.353 0.000 -0.777) 0.853 1.734 ( -0.880 -0.000 -1.556) 1.787 1.814 ( 1.528 0.000 -2.008) 2.523 1.819 ( -0.119 -0.000 1.559) 1.564 1.888 ( -1.905 -0.000 0.033) 1.906 1.905 ( -0.952 -0.000 -2.648) 2.814 2.032 ( 2.138 0.000 -1.278) 2.491 2.054 ( 2.951 0.000 -2.169) 3.662 2.082 ( -3.001 -0.000 -2.977) 4.228 2.086 ( -1.347 -0.000 -0.916) 1.629 2.117 ( -0.608 -0.000 0.269) 0.665 2.121 ( -3.211 -0.000 2.038) 3.803 2.284 ( 0.636 0.000 1.641) 1.760 2.311 ( -1.425 -0.000 1.549) 2.105 2.335 ( -2.100 -0.000 -3.001) 3.663 2.412 ( 4.750 0.000 1.373) 4.944 2.433 ( 0.296 0.000 1.561) 1.589 2.438 ( -0.085 -0.000 0.239) 0.253 2.483 ( -1.462 -0.000 2.427) 2.834 2.527 ( -1.162 -0.000 -3.398) 3.591 2.545 ( 4.178 0.000 0.768) 4.248 2.600 ( 2.338 0.000 2.647) 3.532 2.740 ( -0.696 -0.000 0.226) 0.732 2.870 ( 1.386 0.000 -2.937) 3.248 3.217 ( 3.988 0.000 -1.451) 4.244 4.929 ( 0.480 0.000 0.360) 0.600 5.114 ( -3.221 -0.000 0.375) 3.242 5.304 ( 0.605 0.000 -0.941) 1.119 5.598 ( 1.174 0.000 0.861) 1.456 5.631 ( -0.458 -0.000 -3.749) 3.777 6.197 ( 0.838 0.000 4.155) 4.239 6.602 ( -1.007 -0.000 -0.236) 1.034 8.775 ( 0.152 0.000 -0.690) 0.706 8.970 ( 0.498 0.000 0.749) 0.900 9.075 ( -0.073 -0.000 1.996) 1.997 9.293 ( -0.947 -0.000 -3.468) 3.595 9.658 ( 3.859 0.000 0.781) 3.937 10.183 ( -7.322 -0.000 -0.438) 7.335 10.271 ( -0.152 -0.000 -0.130) 0.200 10.488 ( 4.152 0.000 0.739) 4.217 11.211 ( 0.234 0.000 -0.188) 0.300 11.248 ( 0.624 0.000 0.214) 0.660 12.172 ( -1.699 -0.000 -0.360) 1.737 12.198 ( 0.869 0.000 0.204) 0.892 12.587 ( 0.785 0.000 -1.948) 2.100 12.925 ( -0.363 -0.000 0.105) 0.378 12.969 ( 0.118 0.000 0.507) 0.520 13.061 ( -0.511 -0.000 0.138) 0.529 14.418 ( -0.030 -0.000 -0.323) 0.325 ======================= Grid point 83 (42/68) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.622 -5.909 -0.149) 5.944 0.794 ( 4.352 -0.792 3.742) 5.795 0.848 ( 0.868 -3.140 0.857) 3.369 0.999 ( -1.125 1.469 -0.542) 1.928 1.020 ( -1.662 -2.271 -0.317) 2.832 1.057 ( -0.287 4.720 -4.657) 6.637 1.098 ( -2.575 2.272 1.152) 3.622 1.102 ( -2.760 1.347 -2.882) 4.212 1.177 ( 0.447 1.268 1.375) 1.923 1.202 ( 1.087 -1.514 -0.716) 1.997 1.218 ( -2.510 -0.061 -0.540) 2.568 1.285 ( -1.203 -2.546 0.323) 2.835 1.316 ( -1.907 -1.320 -1.928) 3.016 1.457 ( -1.355 -0.193 0.915) 1.647 1.485 ( -0.129 0.771 0.153) 0.797 1.502 ( -0.325 -0.770 1.443) 1.668 1.535 ( -0.749 0.093 2.113) 2.243 1.557 ( 0.504 -0.756 1.104) 1.430 1.634 ( 2.868 1.644 1.904) 3.815 1.673 ( 0.401 0.102 -2.156) 2.196 1.740 ( -0.721 -1.627 0.968) 2.026 1.749 ( 0.511 -1.921 -0.446) 2.038 1.786 ( 0.626 3.835 0.842) 3.976 1.851 ( 1.158 -0.225 -0.756) 1.401 1.866 ( -0.748 0.197 0.402) 0.872 1.887 ( -0.377 -0.177 0.234) 0.478 2.021 ( 1.115 3.051 -1.301) 3.499 2.031 ( -3.998 -0.990 -1.608) 4.421 2.052 ( -1.247 0.025 -2.451) 2.750 2.062 ( 0.981 0.755 -1.539) 1.975 2.084 ( -1.851 -0.895 -0.115) 2.060 2.160 ( 0.003 -1.356 -0.604) 1.484 2.255 ( -1.362 2.779 -0.338) 3.114 2.304 ( 0.550 0.310 1.134) 1.298 2.335 ( 1.065 0.587 1.676) 2.071 2.396 ( 0.016 -2.019 -0.827) 2.182 2.429 ( -2.195 1.250 -1.858) 3.135 2.485 ( 0.288 -1.961 0.621) 2.076 2.507 ( 2.709 -0.588 1.482) 3.144 2.525 ( -0.019 -1.284 -0.742) 1.483 2.592 ( 2.934 0.517 0.649) 3.049 2.643 ( 2.189 0.124 3.708) 4.308 2.736 ( -0.613 -0.529 0.789) 1.131 2.867 ( 0.385 0.861 -2.849) 3.001 3.279 ( 5.483 0.912 4.531) 7.172 4.933 ( 0.354 0.290 0.248) 0.520 5.068 ( -3.388 0.009 -0.071) 3.389 5.325 ( 0.627 -1.842 -1.122) 2.246 5.604 ( -0.716 0.667 -2.816) 2.981 5.619 ( 1.372 0.025 -1.046) 1.725 6.234 ( 1.104 -1.325 4.701) 5.008 6.574 ( -1.084 1.680 -0.085) 2.001 8.794 ( 0.002 -2.369 -0.556) 2.433 8.964 ( 0.819 1.705 1.416) 2.363 9.081 ( -1.583 -1.095 -1.186) 2.261 9.250 ( -1.406 1.292 -4.670) 5.045 9.737 ( 5.476 -0.824 3.728) 6.675 10.050 ( -4.772 4.422 0.522) 6.527 10.300 ( -1.554 -2.615 -0.581) 3.096 10.533 ( 3.015 -0.111 0.655) 3.087 11.206 ( -0.282 0.503 -0.578) 0.817 11.269 ( 0.707 -1.362 0.193) 1.547 12.148 ( -1.713 -0.054 -0.324) 1.744 12.208 ( 0.827 0.212 -0.082) 0.858 12.591 ( 0.727 0.050 -2.094) 2.217 12.921 ( -0.374 -0.022 0.072) 0.381 12.973 ( 0.202 0.073 0.653) 0.687 13.057 ( -0.296 -0.168 0.558) 0.653 14.417 ( 0.009 0.004 -0.142) 0.143 ======================= Grid point 84 (43/68) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -4.852 1.105 -3.741) 6.225 0.865 ( -1.835 -1.220 -0.909) 2.384 0.899 ( 3.515 -1.286 3.174) 4.907 0.940 ( 0.583 3.992 -5.173) 6.560 0.986 ( -2.239 -1.680 -0.085) 2.800 1.019 ( -1.008 0.230 0.368) 1.097 1.069 ( 0.935 -2.414 -0.193) 2.596 1.090 ( -0.791 -1.775 -0.799) 2.102 1.165 ( 1.215 2.062 0.298) 2.412 1.179 ( -1.512 2.077 0.859) 2.709 1.233 ( 0.541 -1.007 0.121) 1.149 1.284 ( -2.280 -0.854 -0.458) 2.477 1.334 ( -0.730 -1.780 0.403) 1.966 1.422 ( 1.126 2.987 -0.691) 3.266 1.474 ( -2.532 -1.640 1.014) 3.183 1.523 ( 0.255 1.548 -0.153) 1.576 1.530 ( 0.409 -1.514 -0.590) 1.676 1.556 ( -0.658 -0.286 0.513) 0.882 1.641 ( 1.707 0.495 -2.589) 3.141 1.707 ( 1.029 0.240 1.599) 1.917 1.741 ( 0.151 0.534 3.445) 3.490 1.772 ( 2.932 0.053 3.175) 4.322 1.784 ( -0.783 -2.624 -0.124) 2.741 1.841 ( 0.028 -0.220 -1.997) 2.009 1.878 ( 0.923 0.351 -0.967) 1.382 1.897 ( 0.180 -0.683 0.381) 0.802 1.990 ( -2.034 0.382 -1.548) 2.585 1.992 ( 0.041 0.961 -1.820) 2.059 2.041 ( -2.399 -3.695 -2.319) 4.979 2.074 ( -1.482 -0.971 -1.633) 2.410 2.101 ( 2.942 -1.342 -1.499) 3.564 2.167 ( 0.896 0.897 -0.186) 1.282 2.194 ( 0.850 3.051 0.209) 3.174 2.295 ( -0.183 1.565 1.324) 2.058 2.350 ( 2.236 0.880 0.199) 2.411 2.363 ( -2.040 2.710 -0.502) 3.429 2.453 ( -0.532 -3.938 -0.648) 4.026 2.500 ( -0.698 -0.550 0.476) 1.008 2.525 ( -0.716 -1.328 0.709) 1.667 2.562 ( 2.114 0.207 0.488) 2.179 2.596 ( 0.862 2.746 1.325) 3.169 2.662 ( 1.176 1.066 2.448) 2.918 2.744 ( -0.344 -0.876 1.387) 1.676 2.839 ( -0.340 1.696 -2.543) 3.076 3.337 ( 1.877 0.261 6.148) 6.433 4.932 ( 0.110 0.382 0.366) 0.541 5.040 ( -1.678 -0.982 0.058) 1.945 5.358 ( 0.469 -1.588 -1.433) 2.190 5.576 ( -0.537 0.305 -3.967) 4.015 5.633 ( 1.331 0.417 -0.580) 1.511 6.276 ( 0.151 -0.922 4.615) 4.709 6.535 ( -0.590 1.426 -0.060) 1.545 8.832 ( -0.515 -2.761 0.039) 2.809 8.962 ( 1.347 0.850 2.669) 3.108 9.053 ( -2.391 0.069 -4.209) 4.841 9.208 ( -0.004 1.625 -2.550) 3.024 9.806 ( 1.816 0.999 3.032) 3.673 9.973 ( 0.185 0.277 0.761) 0.830 10.293 ( -1.421 0.142 -1.553) 2.110 10.573 ( 0.983 -0.921 1.484) 2.004 11.189 ( -0.447 0.729 -0.447) 0.965 11.298 ( 0.372 -1.067 -0.065) 1.132 12.132 ( -1.159 -0.511 -0.276) 1.296 12.213 ( 0.830 0.369 -0.253) 0.943 12.591 ( 0.564 0.243 -2.025) 2.116 12.918 ( -0.200 -0.176 0.063) 0.274 12.975 ( 0.071 0.140 0.600) 0.620 13.061 ( -0.083 -0.376 0.590) 0.704 14.418 ( 0.047 -0.040 -0.096) 0.114 ======================= Grid point 85 (44/68) ======================= q-point: (-0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( 0.098 2.135 3.810) 4.369 0.823 ( -4.793 6.482 4.273) 9.124 0.866 ( -0.845 -1.718 -0.311) 1.939 0.909 ( 2.937 3.116 1.929) 4.697 1.033 ( -0.254 -2.126 0.049) 2.142 1.057 ( 1.429 -0.896 -0.245) 1.705 1.094 ( -0.224 0.083 -1.280) 1.302 1.119 ( -0.219 -0.860 -1.504) 1.747 1.145 ( -0.196 -0.590 -0.591) 0.858 1.159 ( 2.729 -0.379 -2.538) 3.746 1.238 ( -1.478 -0.843 0.414) 1.751 1.266 ( -0.669 0.477 1.362) 1.590 1.338 ( 0.097 -0.147 0.817) 0.836 1.398 ( 2.168 3.932 2.406) 5.094 1.472 ( -0.504 -0.383 1.216) 1.371 1.518 ( 0.427 -1.391 -0.537) 1.551 1.532 ( -1.842 -0.972 -0.388) 2.119 1.586 ( -0.294 -2.916 -0.799) 3.037 1.664 ( 1.879 -1.354 -1.927) 3.013 1.673 ( -1.761 2.301 3.759) 4.746 1.757 ( 0.805 0.827 1.958) 2.273 1.810 ( -0.205 -0.802 -1.654) 1.849 1.826 ( -1.757 -0.050 -1.573) 2.359 1.846 ( 3.136 -1.739 -0.214) 3.592 1.868 ( 0.168 0.338 -3.792) 3.811 1.920 ( 0.308 -2.323 1.132) 2.602 1.963 ( 0.827 1.621 -3.292) 3.762 1.988 ( 0.757 -0.448 -1.022) 1.349 2.066 ( -1.281 -1.079 -1.297) 2.119 2.088 ( -0.884 -5.559 -2.061) 5.995 2.127 ( 2.180 2.145 -0.801) 3.161 2.173 ( 0.040 -1.757 0.471) 1.820 2.210 ( 4.037 1.194 -0.479) 4.237 2.261 ( -3.064 -0.157 0.922) 3.203 2.297 ( 0.102 2.715 0.896) 2.861 2.376 ( 3.079 1.086 0.686) 3.337 2.467 ( -1.768 -0.590 -2.028) 2.754 2.487 ( -1.273 1.277 1.837) 2.574 2.524 ( -1.418 4.234 2.311) 5.028 2.551 ( -0.131 -1.293 -0.398) 1.360 2.572 ( 0.854 1.805 1.379) 2.427 2.665 ( 0.120 0.338 1.539) 1.580 2.761 ( 0.422 -0.670 1.127) 1.377 2.805 ( -0.413 1.014 -1.604) 1.942 3.337 ( -3.463 -0.000 1.903) 3.952 4.926 ( -0.181 0.433 0.421) 0.630 5.059 ( 0.500 -2.169 0.808) 2.368 5.367 ( 0.196 0.525 -1.543) 1.642 5.567 ( 0.218 -0.616 -2.917) 2.989 5.636 ( 0.844 0.546 -1.292) 1.637 6.275 ( -1.265 1.685 3.947) 4.475 6.532 ( 0.167 -1.457 -0.121) 1.471 8.851 ( -1.038 -0.772 0.716) 1.479 8.978 ( -0.658 0.545 0.327) 0.915 9.017 ( 1.442 0.669 -0.136) 1.595 9.195 ( 0.836 -0.069 -1.138) 1.414 9.768 ( -2.458 2.276 0.107) 3.352 10.038 ( 3.756 -3.006 -1.090) 4.933 10.274 ( -0.549 -0.408 0.259) 0.731 10.578 ( -1.307 0.875 0.980) 1.853 11.177 ( 0.036 0.287 0.304) 0.420 11.304 ( -0.038 0.435 -0.342) 0.555 12.133 ( -0.348 -0.986 -0.157) 1.057 12.216 ( 0.621 0.384 -0.258) 0.774 12.588 ( 0.461 0.377 -1.808) 1.903 12.921 ( -0.027 -0.300 0.051) 0.305 12.974 ( -0.138 0.132 0.415) 0.457 13.068 ( -0.082 -0.420 0.227) 0.484 14.419 ( 0.045 -0.088 -0.232) 0.252 ======================= Grid point 86 (45/68) ======================= q-point: (-0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -3.332 6.153 7.752) 10.443 0.731 ( 4.887 0.362 10.661) 11.733 0.886 ( 2.140 3.347 2.505) 4.696 0.915 ( 2.501 0.194 2.829) 3.781 1.001 ( -0.618 1.427 0.850) 1.772 1.053 ( -0.673 1.389 -0.168) 1.553 1.089 ( 0.469 -0.687 -0.992) 1.295 1.126 ( -1.095 -2.486 -2.042) 3.398 1.158 ( -0.043 -0.682 -1.948) 2.064 1.205 ( -0.090 -2.411 -1.905) 3.074 1.257 ( 0.842 -0.293 2.066) 2.250 1.271 ( 1.744 -0.954 0.825) 2.152 1.347 ( -0.081 -0.281 -0.595) 0.663 1.367 ( 3.485 6.197 7.076) 10.031 1.506 ( 1.156 -2.459 1.428) 3.069 1.524 ( -1.933 -1.393 0.944) 2.563 1.545 ( -1.625 -2.220 0.337) 2.772 1.599 ( -0.615 -0.275 -0.589) 0.895 1.642 ( -1.121 0.178 0.388) 1.200 1.706 ( 0.992 -0.650 0.134) 1.194 1.739 ( -0.198 1.111 -0.795) 1.380 1.764 ( -2.022 1.125 -2.925) 3.730 1.820 ( -0.550 0.656 -1.556) 1.776 1.855 ( -0.670 -0.340 -1.862) 2.008 1.881 ( 1.032 -0.513 -2.546) 2.795 1.922 ( -0.812 1.079 -2.878) 3.179 1.975 ( -0.518 -0.545 -0.579) 0.949 2.022 ( 2.757 -2.654 -0.490) 3.858 2.062 ( 0.873 1.038 -1.845) 2.290 2.123 ( 0.004 -0.025 -0.529) 0.530 2.155 ( -0.765 -3.278 -1.932) 3.881 2.175 ( 0.733 1.000 -1.186) 1.716 2.223 ( -0.613 -3.892 0.472) 3.968 2.280 ( 0.467 0.497 1.471) 1.621 2.301 ( 1.634 -1.568 3.887) 4.498 2.383 ( 1.587 2.325 -0.173) 2.820 2.414 ( 0.159 5.325 1.120) 5.444 2.463 ( 0.077 -0.563 1.040) 1.185 2.480 ( -0.354 0.794 1.417) 1.662 2.519 ( -1.411 2.075 -0.227) 2.519 2.582 ( 0.619 0.446 1.064) 1.309 2.654 ( -1.791 0.314 -0.566) 1.904 2.765 ( -0.175 0.672 -0.029) 0.695 2.808 ( 1.395 -1.018 -0.346) 1.761 3.269 ( -5.583 0.049 -3.996) 6.866 4.920 ( -0.076 0.215 0.490) 0.540 5.108 ( 0.787 -2.164 1.173) 2.584 5.344 ( 0.280 2.084 -1.147) 2.395 5.577 ( 0.416 -0.498 -0.771) 1.008 5.635 ( 0.449 -0.127 -2.583) 2.624 6.231 ( -1.267 2.667 3.394) 4.499 6.568 ( -0.111 -2.775 -0.313) 2.794 8.836 ( -0.283 1.992 0.620) 2.106 8.938 ( -1.256 0.398 -1.047) 1.683 9.062 ( 2.325 -0.368 3.644) 4.338 9.222 ( 2.032 -1.153 0.354) 2.363 9.700 ( -2.559 1.665 -2.556) 3.982 10.112 ( 0.758 -3.825 -4.205) 5.735 10.315 ( 2.147 -2.909 3.343) 4.924 10.513 ( -2.968 4.128 0.034) 5.084 11.184 ( 0.614 -0.336 0.852) 1.103 11.284 ( -0.125 1.738 -0.408) 1.789 12.150 ( 0.283 -1.217 -0.014) 1.249 12.214 ( 0.023 0.484 -0.162) 0.510 12.584 ( 0.517 0.322 -1.661) 1.769 12.926 ( -0.009 -0.267 0.068) 0.276 12.970 ( -0.239 0.063 0.262) 0.360 13.071 ( -0.286 -0.267 -0.167) 0.425 14.420 ( 0.005 -0.091 -0.413) 0.423 ======================= Grid point 89 (46/68) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( -1.394 -0.000 -2.213) 2.615 0.808 ( 0.475 0.000 -0.343) 0.586 0.910 ( 6.280 0.000 3.419) 7.151 0.955 ( -3.140 -0.000 -0.080) 3.141 0.977 ( -3.568 -0.000 -2.884) 4.588 1.053 ( -4.736 -0.000 -3.737) 6.033 1.074 ( -3.073 -0.000 -2.020) 3.677 1.097 ( -1.117 -0.000 -4.396) 4.535 1.137 ( -0.469 -0.000 -0.129) 0.487 1.191 ( 0.145 0.000 -2.823) 2.827 1.235 ( -0.328 -0.000 0.865) 0.925 1.258 ( 0.366 0.000 2.389) 2.417 1.272 ( -0.789 -0.000 0.359) 0.867 1.460 ( -2.842 -0.000 -1.198) 3.084 1.462 ( 1.454 0.000 3.836) 4.103 1.531 ( 2.097 0.000 -1.507) 2.583 1.542 ( 0.203 0.000 4.660) 4.664 1.552 ( -0.575 -0.000 2.054) 2.133 1.658 ( -1.080 -0.000 -2.484) 2.708 1.698 ( 2.586 0.000 -0.263) 2.600 1.732 ( -0.520 -0.000 -0.118) 0.533 1.738 ( 3.376 0.000 1.795) 3.824 1.840 ( 0.573 0.000 -0.684) 0.892 1.858 ( 0.539 0.000 -1.006) 1.142 1.869 ( 0.658 0.000 -0.632) 0.912 1.881 ( 1.225 0.000 2.174) 2.495 1.946 ( -5.312 -0.000 -1.336) 5.478 2.032 ( -1.409 -0.000 -1.578) 2.115 2.039 ( -2.769 -0.000 2.971) 4.061 2.052 ( -0.178 -0.000 -2.245) 2.252 2.105 ( -0.493 -0.000 -0.129) 0.510 2.151 ( 3.721 0.000 -3.086) 4.834 2.260 ( -3.052 -0.000 0.575) 3.106 2.291 ( -0.251 -0.000 -1.225) 1.250 2.326 ( 1.219 0.000 1.679) 2.075 2.400 ( -0.156 -0.000 -2.793) 2.798 2.435 ( -0.549 -0.000 2.736) 2.790 2.470 ( 1.809 0.000 1.455) 2.322 2.506 ( -0.967 -0.000 1.263) 1.591 2.569 ( 4.457 0.000 1.066) 4.583 2.627 ( 1.721 0.000 -0.330) 1.752 2.687 ( 2.291 0.000 3.750) 4.394 2.726 ( -0.494 -0.000 0.662) 0.826 2.863 ( -0.623 -0.000 -3.072) 3.134 3.369 ( 4.402 0.000 3.801) 5.816 4.940 ( 0.190 0.000 0.023) 0.191 5.028 ( -2.556 -0.000 0.751) 2.664 5.313 ( 0.492 0.000 -1.173) 1.272 5.586 ( -0.874 -0.000 -5.520) 5.589 5.637 ( 1.194 0.000 0.919) 1.507 6.251 ( 0.943 0.000 5.082) 5.169 6.574 ( -0.918 -0.000 0.006) 0.918 8.774 ( 0.097 0.000 -0.887) 0.892 8.988 ( 0.465 0.000 0.822) 0.944 9.031 ( -3.599 -0.000 -3.456) 4.990 9.233 ( -0.248 -0.000 -4.240) 4.247 9.819 ( 5.628 0.000 4.652) 7.302 10.040 ( -3.543 -0.000 4.463) 5.699 10.265 ( -0.153 -0.000 -0.179) 0.235 10.556 ( 1.042 0.000 -2.633) 2.832 11.203 ( -0.500 -0.000 -0.733) 0.888 11.268 ( 0.658 0.000 0.334) 0.738 12.124 ( -1.513 -0.000 -0.079) 1.515 12.219 ( 0.671 0.000 -0.236) 0.712 12.595 ( 0.724 0.000 -2.233) 2.347 12.916 ( -0.357 -0.000 0.087) 0.368 12.978 ( 0.216 0.000 0.734) 0.766 13.055 ( -0.102 -0.000 0.887) 0.893 14.417 ( 0.047 0.000 0.025) 0.054 ======================= Grid point 90 (47/68) ======================= q-point: ( 0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( -3.218 -3.190 -4.585) 6.446 0.824 ( -0.384 -1.418 -0.221) 1.486 0.910 ( -3.171 -0.894 0.946) 3.427 0.935 ( 0.128 -0.419 -2.233) 2.276 0.969 ( -2.380 0.150 -4.127) 4.767 1.009 ( 0.166 0.658 1.353) 1.514 1.037 ( 0.604 -1.596 -1.597) 2.337 1.053 ( -1.814 -0.093 -1.692) 2.483 1.165 ( -0.597 -1.573 -0.967) 1.941 1.191 ( 0.863 -0.771 -2.798) 3.028 1.210 ( -2.668 -1.019 -0.875) 2.987 1.263 ( 0.977 1.088 0.492) 1.543 1.310 ( 1.462 -0.945 3.653) 4.047 1.420 ( -2.450 -0.260 -0.221) 2.474 1.492 ( 2.343 1.232 2.814) 3.863 1.527 ( 0.430 1.054 -1.330) 1.750 1.552 ( -0.170 0.405 2.989) 3.021 1.569 ( 1.631 0.168 1.779) 2.420 1.651 ( 0.187 -0.694 -1.866) 2.000 1.708 ( 0.033 0.197 -1.937) 1.947 1.735 ( -0.193 -1.156 0.223) 1.193 1.785 ( 1.632 1.629 3.526) 4.213 1.830 ( 0.380 0.255 -1.812) 1.869 1.841 ( 1.059 1.015 -0.163) 1.475 1.882 ( 0.360 -0.780 -0.904) 1.247 1.901 ( -1.417 -0.560 1.462) 2.111 1.916 ( -0.569 -1.510 -1.831) 2.441 2.011 ( -0.807 0.635 1.899) 2.159 2.016 ( 1.358 1.201 -1.224) 2.187 2.044 ( -0.371 -0.358 -2.001) 2.066 2.100 ( 0.750 -0.637 -0.811) 1.275 2.175 ( -0.805 0.284 -0.408) 0.946 2.243 ( 1.159 -0.948 -2.065) 2.551 2.292 ( -1.312 -0.387 -0.892) 1.633 2.346 ( -0.385 -0.888 0.752) 1.226 2.385 ( -0.046 0.873 0.073) 0.877 2.429 ( 0.728 1.178 2.209) 2.607 2.494 ( -0.731 0.256 2.414) 2.535 2.510 ( 1.032 -0.898 1.722) 2.199 2.613 ( 2.381 1.114 1.017) 2.819 2.632 ( 0.342 0.763 -0.254) 0.874 2.709 ( 1.385 1.636 3.068) 3.742 2.731 ( -0.039 -0.781 1.179) 1.415 2.837 ( -1.410 0.585 -3.016) 3.380 3.398 ( 1.372 2.353 3.220) 4.218 4.938 ( -0.077 0.288 0.056) 0.303 5.014 ( -0.478 -0.549 1.270) 1.464 5.331 ( 0.338 -1.832 -1.346) 2.298 5.560 ( -0.341 0.085 -5.613) 5.624 5.650 ( 0.670 0.208 0.471) 0.845 6.278 ( -0.072 -0.646 4.947) 4.990 6.553 ( -0.292 1.501 0.056) 1.531 8.789 ( -0.101 -2.051 -0.461) 2.104 8.968 ( -2.922 -0.151 -2.508) 3.854 9.005 ( -0.376 -1.131 -0.783) 1.426 9.218 ( 0.170 0.854 -3.285) 3.398 9.869 ( 1.624 2.458 3.050) 4.240 10.022 ( 2.752 1.632 6.365) 7.124 10.270 ( -0.703 -0.518 -0.890) 1.247 10.555 ( -1.062 -1.168 -2.837) 3.247 11.191 ( -0.391 0.414 -0.516) 0.769 11.285 ( 0.313 -1.040 0.136) 1.095 12.112 ( -0.654 -0.345 -0.022) 0.740 12.223 ( 0.318 0.112 -0.286) 0.442 12.596 ( 0.549 0.147 -2.190) 2.263 12.913 ( -0.175 -0.146 0.098) 0.248 12.981 ( 0.086 0.216 0.679) 0.718 13.059 ( 0.112 -0.131 0.883) 0.900 14.418 ( 0.087 0.026 0.066) 0.112 ======================= Grid point 91 (48/68) ======================= q-point: (-0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( 0.043 -2.659 -0.320) 2.679 0.835 ( 0.079 -1.321 0.685) 1.490 0.864 ( -2.650 3.081 1.272) 4.258 0.964 ( 1.398 -4.464 -1.440) 4.894 0.974 ( -0.226 1.321 0.369) 1.391 1.014 ( -0.244 -5.419 -1.190) 5.554 1.044 ( -1.964 -2.566 -1.551) 3.584 1.104 ( 0.827 -2.776 -2.262) 3.675 1.148 ( -1.158 0.460 -0.797) 1.479 1.194 ( -1.684 -1.023 -1.194) 2.304 1.198 ( 1.188 3.155 -0.123) 3.373 1.267 ( 0.916 -1.462 -1.187) 2.094 1.316 ( -0.403 1.522 1.098) 1.920 1.432 ( -0.799 -3.083 1.249) 3.421 1.496 ( 1.060 1.673 1.752) 2.644 1.521 ( 2.218 1.533 0.636) 2.770 1.550 ( -0.965 -0.730 0.689) 1.393 1.574 ( 2.600 3.162 0.230) 4.100 1.660 ( 0.430 -0.627 -0.005) 0.761 1.697 ( -0.525 1.132 1.520) 1.966 1.739 ( -2.242 -0.665 -0.016) 2.339 1.782 ( -0.474 -0.674 1.479) 1.693 1.819 ( -0.406 -0.060 -2.128) 2.167 1.871 ( 1.908 -1.239 0.753) 2.397 1.883 ( 1.376 1.968 -2.937) 3.794 1.898 ( -0.333 -0.571 -0.695) 0.959 1.942 ( -1.055 -3.987 -0.646) 4.174 2.005 ( 0.322 0.003 -1.496) 1.530 2.026 ( 3.961 1.834 -1.332) 4.563 2.058 ( 1.186 -1.429 -1.975) 2.711 2.125 ( 0.252 -1.355 -1.170) 1.808 2.154 ( -2.617 -1.117 0.907) 2.987 2.248 ( -1.448 2.769 -0.393) 3.150 2.278 ( 2.724 0.314 -0.626) 2.813 2.335 ( -0.744 0.751 0.574) 1.203 2.387 ( -2.474 -3.008 -1.222) 4.082 2.429 ( 1.146 1.038 1.034) 1.860 2.489 ( -0.542 0.481 3.813) 3.881 2.536 ( 1.394 0.151 0.781) 1.605 2.582 ( -1.673 2.502 0.923) 3.148 2.620 ( 0.530 2.705 0.652) 2.833 2.693 ( -0.047 2.106 2.126) 2.993 2.755 ( 0.694 -1.409 1.157) 1.951 2.800 ( -1.438 0.638 -2.163) 2.674 3.355 ( -0.823 4.661 3.395) 5.824 4.930 ( -0.286 0.406 0.219) 0.543 5.040 ( 0.955 -1.734 1.058) 2.245 5.358 ( 0.232 -1.424 -1.517) 2.094 5.553 ( 0.738 -0.704 -4.796) 4.903 5.648 ( -0.106 0.631 -0.183) 0.665 6.287 ( -1.112 0.277 4.488) 4.632 6.531 ( 0.329 1.055 -0.014) 1.105 8.819 ( -0.555 -1.974 1.185) 2.368 8.944 ( -2.028 -1.922 -3.134) 4.199 9.030 ( 0.942 -1.494 1.068) 2.064 9.193 ( -0.329 0.760 -2.850) 2.968 9.817 ( -0.181 5.160 2.432) 5.707 10.080 ( 4.775 0.794 2.013) 5.242 10.256 ( -0.929 -0.413 -0.615) 1.188 10.550 ( -2.375 -1.419 -0.685) 2.850 11.182 ( 0.010 0.227 0.008) 0.227 11.301 ( 0.019 -0.685 -0.212) 0.717 12.118 ( 0.281 -0.757 -0.146) 0.821 12.222 ( -0.160 0.121 -0.262) 0.330 12.593 ( 0.383 0.248 -2.005) 2.056 12.916 ( -0.009 -0.291 0.070) 0.299 12.978 ( -0.061 0.375 0.552) 0.670 13.065 ( 0.134 -0.093 0.566) 0.589 14.419 ( 0.087 0.049 -0.061) 0.117 ======================= Grid point 92 (49/68) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( 2.325 -2.287 4.207) 5.323 0.788 ( 1.492 3.685 4.318) 5.869 0.890 ( 1.746 -3.370 2.961) 4.814 0.970 ( -0.811 -1.528 -0.156) 1.737 1.027 ( -1.325 -0.420 -1.195) 1.833 1.047 ( -1.526 4.423 -0.633) 4.722 1.064 ( -0.125 -3.225 -2.465) 4.061 1.084 ( 0.715 -3.121 0.242) 3.211 1.147 ( -0.105 1.645 -0.404) 1.697 1.164 ( -0.081 -0.020 -3.399) 3.400 1.229 ( -0.800 -5.662 -0.471) 5.737 1.275 ( 0.750 1.567 0.280) 1.760 1.324 ( 1.121 -1.896 -0.870) 2.368 1.464 ( -0.638 -2.390 0.435) 2.512 1.490 ( -0.388 0.310 1.546) 1.624 1.529 ( 2.923 2.783 3.096) 5.087 1.545 ( -0.714 1.131 -0.513) 1.433 1.571 ( 1.952 0.012 -0.995) 2.191 1.659 ( -1.485 3.026 3.562) 4.904 1.680 ( -2.163 -2.817 -1.681) 3.929 1.722 ( -0.136 -0.629 0.757) 0.993 1.762 ( -1.239 1.919 -1.421) 2.690 1.828 ( 1.117 0.374 1.454) 1.872 1.855 ( -0.538 1.177 -2.992) 3.260 1.896 ( 0.605 0.222 -1.596) 1.721 1.906 ( 0.287 0.012 -1.800) 1.823 1.978 ( 0.646 0.543 -1.982) 2.154 2.013 ( -1.042 -3.269 -1.559) 3.768 2.045 ( 1.905 -0.517 -2.181) 2.942 2.093 ( -2.632 -0.927 -0.744) 2.888 2.109 ( 1.306 -0.643 -1.755) 2.280 2.162 ( -1.084 -2.340 0.431) 2.615 2.204 ( 0.791 1.150 -1.117) 1.787 2.291 ( -0.120 1.257 1.707) 2.123 2.349 ( 1.591 -0.438 1.642) 2.327 2.371 ( -2.908 -1.211 -2.058) 3.762 2.441 ( 0.442 -0.801 -0.931) 1.306 2.488 ( 1.007 0.913 3.505) 3.759 2.517 ( 0.472 2.916 1.767) 3.442 2.558 ( 0.716 2.349 -0.468) 2.500 2.578 ( -0.689 0.200 1.107) 1.319 2.659 ( -1.406 1.912 1.550) 2.834 2.770 ( -0.715 0.649 -0.153) 0.978 2.797 ( 0.793 -2.069 -0.097) 2.218 3.270 ( -0.777 5.646 3.636) 6.761 4.923 ( -0.135 0.218 0.404) 0.479 5.084 ( 0.442 -2.062 0.222) 2.120 5.366 ( 0.360 0.433 -1.310) 1.426 5.571 ( 1.452 -1.157 -3.377) 3.853 5.630 ( -0.792 0.566 -0.937) 1.351 6.267 ( -0.813 1.989 4.101) 4.630 6.534 ( -0.007 -1.030 -0.114) 1.036 8.842 ( -0.066 -0.943 2.631) 2.796 8.932 ( -1.063 0.421 -2.441) 2.695 9.075 ( 1.036 -1.837 1.748) 2.739 9.194 ( -0.244 -2.618 -2.472) 3.609 9.744 ( 0.656 5.113 1.635) 5.408 10.085 ( -0.148 1.361 -4.676) 4.872 10.294 ( 1.290 -3.413 1.926) 4.125 10.525 ( -1.844 1.199 1.731) 2.798 11.186 ( 0.266 -0.394 0.286) 0.555 11.302 ( 0.070 0.587 -0.371) 0.698 12.139 ( 0.802 -0.998 -0.350) 1.327 12.213 ( -0.731 0.198 -0.153) 0.773 12.589 ( 0.383 0.200 -1.866) 1.916 12.921 ( 0.003 -0.299 0.049) 0.303 12.972 ( -0.104 0.335 0.462) 0.580 13.067 ( -0.054 0.066 0.254) 0.268 14.419 ( 0.049 0.045 -0.229) 0.238 ======================= Grid point 96 (50/68) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -2.549 -0.000 -5.019) 5.629 0.805 ( -1.389 -0.000 -0.192) 1.402 0.867 ( -3.363 -0.000 3.636) 4.953 0.880 ( -2.610 -0.000 -0.231) 2.620 0.937 ( -1.823 -0.000 -2.943) 3.462 1.005 ( -1.131 -0.000 -1.577) 1.940 1.031 ( -2.406 -0.000 -4.629) 5.217 1.047 ( 2.177 0.000 -0.252) 2.192 1.144 ( 0.525 0.000 -0.514) 0.735 1.177 ( 0.369 0.000 -0.566) 0.675 1.181 ( 0.994 0.000 -3.881) 4.006 1.286 ( 0.333 0.000 0.410) 0.528 1.353 ( 2.663 0.000 4.413) 5.154 1.397 ( -1.000 -0.000 1.244) 1.596 1.510 ( -0.099 -0.000 -0.995) 1.000 1.549 ( -0.847 -0.000 -1.696) 1.896 1.580 ( 2.860 0.000 3.527) 4.541 1.586 ( 0.637 0.000 3.741) 3.794 1.622 ( -0.462 -0.000 -3.789) 3.817 1.722 ( 0.276 0.000 1.520) 1.545 1.723 ( 0.311 0.000 -2.207) 2.229 1.818 ( -1.468 -0.000 -2.362) 2.780 1.825 ( -3.241 -0.000 1.790) 3.702 1.842 ( 1.040 0.000 1.669) 1.967 1.854 ( 0.337 0.000 -1.185) 1.232 1.886 ( 1.983 0.000 -1.692) 2.607 1.944 ( 1.648 0.000 0.234) 1.665 2.014 ( -0.166 -0.000 2.763) 2.768 2.017 ( 0.651 0.000 -2.802) 2.877 2.079 ( 2.888 0.000 1.966) 3.494 2.101 ( 0.655 0.000 -0.399) 0.767 2.150 ( -3.809 -0.000 -1.778) 4.203 2.211 ( 2.510 0.000 -5.143) 5.723 2.300 ( 0.779 0.000 0.475) 0.912 2.344 ( -1.178 -0.000 1.952) 2.280 2.367 ( -3.411 -0.000 0.746) 3.492 2.452 ( 0.396 0.000 1.170) 1.235 2.502 ( -0.382 -0.000 6.273) 6.285 2.532 ( 1.972 0.000 1.833) 2.692 2.624 ( -1.546 -0.000 -1.398) 2.084 2.651 ( 1.069 0.000 0.916) 1.407 2.725 ( 0.132 0.000 0.715) 0.728 2.750 ( 0.387 0.000 3.243) 3.266 2.811 ( -1.534 -0.000 -2.990) 3.360 3.445 ( 2.176 0.000 0.671) 2.277 4.938 ( -0.316 -0.000 0.031) 0.317 5.018 ( 0.770 0.000 1.533) 1.715 5.314 ( 0.081 0.000 -1.206) 1.208 5.544 ( 0.404 0.000 -6.088) 6.102 5.658 ( -0.048 -0.000 0.857) 0.859 6.281 ( -0.919 -0.000 5.024) 5.108 6.567 ( 0.484 0.000 -0.033) 0.486 8.771 ( 0.093 0.000 -0.927) 0.932 8.906 ( -3.356 -0.000 -3.323) 4.723 8.998 ( -0.146 -0.000 0.855) 0.867 9.218 ( -0.140 -0.000 -3.028) 3.031 9.915 ( 0.856 0.000 2.415) 2.562 10.106 ( 4.695 0.000 8.370) 9.597 10.262 ( -0.024 -0.000 -0.126) 0.128 10.503 ( -2.983 -0.000 -5.681) 6.416 11.188 ( -0.309 -0.000 -0.470) 0.563 11.279 ( 0.038 0.000 0.237) 0.240 12.107 ( 0.238 0.000 0.025) 0.239 12.224 ( -0.284 -0.000 -0.180) 0.337 12.597 ( 0.327 0.000 -2.215) 2.239 12.911 ( -0.000 -0.000 0.122) 0.122 12.985 ( 0.015 0.000 0.648) 0.648 13.064 ( 0.362 0.000 0.845) 0.919 14.420 ( 0.132 0.000 0.099) 0.165 ======================= Grid point 97 (51/68) ======================= q-point: (-0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 0.269 -5.078 -2.603) 5.712 0.805 ( -3.995 -4.517 1.093) 6.129 0.822 ( -2.675 -0.098 1.737) 3.191 0.910 ( -1.006 -1.977 -0.404) 2.254 0.926 ( -0.351 -3.977 1.171) 4.161 0.970 ( -1.576 1.220 -1.985) 2.813 1.015 ( 0.058 -2.185 -0.471) 2.236 1.063 ( 1.264 0.288 -1.729) 2.161 1.153 ( -0.348 -0.245 -0.479) 0.640 1.182 ( 1.506 0.357 -2.511) 2.950 1.227 ( 2.954 -2.110 -1.614) 3.973 1.268 ( -0.673 1.577 -0.601) 1.816 1.362 ( 0.738 3.040 3.378) 4.604 1.410 ( 1.133 -0.500 1.269) 1.773 1.495 ( -2.387 -0.098 -0.007) 2.389 1.526 ( -0.438 -0.537 -1.794) 1.923 1.595 ( 1.771 1.368 1.955) 2.971 1.613 ( 0.357 -0.148 -0.625) 0.735 1.648 ( 0.181 -3.031 -0.291) 3.051 1.691 ( -0.968 1.632 -0.415) 1.943 1.739 ( 0.614 -0.168 0.605) 0.879 1.770 ( -1.966 1.868 1.953) 3.342 1.807 ( 0.006 -0.506 -1.081) 1.193 1.859 ( -1.276 -1.316 0.452) 1.888 1.869 ( 0.933 -1.000 -0.521) 1.464 1.915 ( 2.418 -0.135 -1.952) 3.111 1.949 ( 1.943 1.520 -0.190) 2.474 2.007 ( -0.325 1.167 -1.338) 1.805 2.045 ( 1.933 -1.389 -2.587) 3.515 2.095 ( -0.242 -1.236 0.806) 1.495 2.099 ( -0.946 -0.670 -0.365) 1.216 2.143 ( 3.900 2.373 -1.294) 4.745 2.234 ( -1.493 -1.004 -2.786) 3.316 2.300 ( -1.369 -0.508 -0.975) 1.756 2.304 ( -2.615 -0.240 2.633) 3.719 2.338 ( -1.616 0.592 2.009) 2.645 2.453 ( 0.261 0.634 0.281) 0.741 2.510 ( -0.328 0.641 6.250) 6.292 2.555 ( 0.438 -0.064 0.918) 1.019 2.591 ( -1.486 0.967 0.217) 1.786 2.647 ( -0.935 0.717 0.177) 1.192 2.725 ( -0.752 1.939 0.418) 2.121 2.742 ( -0.205 -0.837 0.731) 1.130 2.788 ( -0.663 0.542 -1.291) 1.550 3.452 ( 3.154 4.225 1.374) 5.448 4.931 ( -0.440 0.217 0.252) 0.552 5.038 ( 1.058 -0.663 0.807) 1.487 5.327 ( -0.022 -1.922 -1.305) 2.323 5.543 ( 1.581 -0.424 -5.481) 5.720 5.651 ( -0.814 0.470 0.611) 1.121 6.280 ( -1.643 -0.375 4.836) 5.121 6.564 ( 1.041 1.632 -0.258) 1.953 8.788 ( 0.160 -2.072 0.284) 2.097 8.880 ( -1.476 -1.585 -1.903) 2.883 9.009 ( -0.315 -1.641 0.823) 1.863 9.195 ( -0.830 1.098 -2.500) 2.854 9.901 ( 0.599 3.709 2.139) 4.324 10.176 ( 4.515 1.948 4.524) 6.682 10.242 ( -1.096 1.162 -1.905) 2.486 10.478 ( -2.394 -3.160 -1.974) 4.429 11.183 ( -0.237 0.070 -0.227) 0.336 11.286 ( -0.184 -0.937 0.061) 0.957 12.118 ( 1.040 -0.352 -0.178) 1.112 12.216 ( -0.796 0.020 -0.058) 0.798 12.593 ( 0.125 0.067 -2.078) 2.083 12.914 ( 0.152 -0.130 0.098) 0.223 12.984 ( -0.072 0.296 0.550) 0.629 13.071 ( 0.416 0.112 0.524) 0.678 14.422 ( 0.138 0.093 -0.031) 0.169 ======================= Grid point 98 (52/68) ======================= q-point: (-0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 2.123 -6.906 -0.253) 7.229 0.802 ( -6.921 -5.604 -0.377) 8.913 0.836 ( -0.702 -1.544 0.979) 1.958 0.929 ( -0.031 -2.323 0.111) 2.326 0.963 ( 0.590 -0.759 1.296) 1.614 1.015 ( 0.232 -5.547 0.973) 5.637 1.045 ( 1.590 0.087 -0.390) 1.639 1.095 ( -0.738 -4.211 -0.712) 4.334 1.132 ( -0.145 2.120 1.025) 2.360 1.176 ( 1.304 1.894 -2.476) 3.379 1.220 ( 0.887 2.461 -0.414) 2.649 1.300 ( 1.048 -1.172 -0.811) 1.769 1.317 ( -0.819 1.431 1.324) 2.115 1.430 ( -0.403 -0.772 0.335) 0.933 1.475 ( -1.460 -0.910 0.116) 1.725 1.536 ( 0.650 -0.319 -0.245) 0.764 1.591 ( -0.232 0.886 -0.810) 1.223 1.594 ( -1.388 0.338 -2.092) 2.533 1.646 ( 1.314 3.055 -1.274) 3.561 1.701 ( -1.278 -1.442 3.388) 3.898 1.718 ( 0.392 1.755 3.056) 3.546 1.774 ( 1.628 -0.429 1.479) 2.241 1.828 ( 0.379 -1.611 -1.830) 2.467 1.859 ( -1.153 0.473 0.334) 1.291 1.868 ( -0.823 -0.506 -2.008) 2.228 1.942 ( 3.223 1.046 -2.252) 4.069 1.956 ( -0.781 -0.939 -2.215) 2.530 1.995 ( 2.474 -0.350 0.108) 2.501 2.049 ( -3.366 2.345 -2.530) 4.819 2.079 ( 1.161 0.207 -1.976) 2.302 2.123 ( -0.174 -0.143 -2.072) 2.084 2.139 ( 2.626 0.022 -0.168) 2.632 2.226 ( 0.610 0.591 -0.664) 1.078 2.296 ( -1.615 -2.156 0.358) 2.717 2.307 ( -2.351 0.193 1.881) 3.017 2.326 ( 0.077 -2.654 1.886) 3.257 2.437 ( -1.101 0.836 -0.552) 1.489 2.501 ( -1.036 0.279 1.257) 1.653 2.547 ( -0.859 0.792 2.703) 2.945 2.577 ( 0.603 0.334 0.136) 0.703 2.614 ( -1.201 1.667 0.561) 2.129 2.671 ( -1.128 2.687 0.342) 2.934 2.761 ( -0.568 -0.683 0.220) 0.915 2.779 ( 0.580 -0.805 -0.135) 1.001 3.404 ( 2.424 7.371 3.644) 8.573 4.924 ( -0.290 0.121 0.534) 0.619 5.065 ( 0.466 -1.093 -0.154) 1.198 5.354 ( 0.099 -1.757 -1.442) 2.275 5.566 ( 2.288 -0.944 -4.971) 5.554 5.627 ( -1.355 0.867 0.543) 1.698 6.278 ( -1.512 -0.292 4.540) 4.794 6.546 ( 0.803 1.920 -0.395) 2.118 8.833 ( 0.788 -2.172 2.987) 3.776 8.897 ( -0.315 -2.153 -1.673) 2.745 9.041 ( -0.677 -2.866 -0.101) 2.947 9.165 ( -0.459 0.288 -1.437) 1.536 9.843 ( 0.638 5.050 1.941) 5.448 10.117 ( -1.232 5.460 -5.296) 7.706 10.265 ( 0.948 -2.311 0.745) 2.607 10.512 ( 0.080 -2.297 3.300) 4.022 11.181 ( -0.256 -0.295 -0.057) 0.394 11.299 ( -0.113 -0.824 -0.175) 0.850 12.140 ( 1.297 -0.494 -0.525) 1.483 12.203 ( -1.034 0.052 0.067) 1.037 12.588 ( 0.122 -0.007 -1.922) 1.926 12.919 ( 0.163 -0.156 0.065) 0.235 12.979 ( -0.114 0.417 0.465) 0.635 13.072 ( 0.226 0.352 0.243) 0.484 14.421 ( 0.097 0.160 -0.193) 0.269 ======================= Grid point 103 (53/68) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 2.121 0.000 -0.352) 2.150 0.708 ( -5.459 -0.000 5.668) 7.870 0.771 ( -7.689 -0.000 4.223) 8.773 0.869 ( 0.927 0.000 2.871) 3.017 0.908 ( 0.408 0.000 -0.956) 1.039 0.980 ( 1.092 0.000 0.052) 1.093 0.995 ( 0.791 0.000 -0.816) 1.136 1.087 ( 1.010 0.000 -2.004) 2.244 1.140 ( -0.233 -0.000 -0.544) 0.591 1.206 ( 1.569 0.000 -2.408) 2.874 1.240 ( 3.841 0.000 -1.565) 4.148 1.282 ( 0.365 0.000 -0.110) 0.381 1.399 ( -5.111 -0.000 4.026) 6.506 1.430 ( 2.218 0.000 1.219) 2.530 1.450 ( -1.179 -0.000 -3.980) 4.151 1.517 ( 0.594 0.000 1.393) 1.514 1.593 ( -0.415 -0.000 -0.610) 0.738 1.606 ( 0.168 0.000 1.398) 1.408 1.642 ( -2.169 -0.000 -1.777) 2.804 1.667 ( 0.190 0.000 0.347) 0.396 1.772 ( 2.755 0.000 -0.021) 2.755 1.784 ( -1.026 -0.000 -0.665) 1.223 1.784 ( -1.251 -0.000 2.624) 2.907 1.855 ( 0.683 0.000 0.831) 1.076 1.863 ( 0.621 0.000 -1.871) 1.971 1.943 ( 3.004 0.000 -3.641) 4.720 1.985 ( 1.312 0.000 2.369) 2.708 2.014 ( -1.080 -0.000 -1.989) 2.263 2.054 ( 2.719 0.000 -1.194) 2.969 2.069 ( 2.254 0.000 -3.643) 4.283 2.096 ( -0.432 -0.000 1.033) 1.119 2.181 ( -9.222 -0.000 5.072) 10.525 2.218 ( 0.406 0.000 -5.017) 5.033 2.229 ( 3.831 0.000 0.704) 3.896 2.323 ( 0.783 0.000 -0.990) 1.262 2.328 ( -1.869 -0.000 2.234) 2.912 2.459 ( -0.279 -0.000 0.247) 0.372 2.521 ( -1.659 -0.000 6.516) 6.724 2.535 ( -2.783 -0.000 -1.276) 3.061 2.588 ( -0.206 -0.000 1.935) 1.946 2.628 ( -2.644 -0.000 -0.345) 2.667 2.727 ( -1.029 -0.000 -1.565) 1.873 2.737 ( 0.553 0.000 0.029) 0.554 2.789 ( -0.136 -0.000 -0.042) 0.143 3.535 ( 3.628 0.000 -1.205) 3.823 4.927 ( -0.546 -0.000 0.427) 0.693 5.047 ( 0.981 0.000 0.340) 1.039 5.306 ( -0.195 -0.000 -1.001) 1.020 5.553 ( 2.647 0.000 -4.835) 5.512 5.643 ( -1.379 -0.000 0.749) 1.569 6.265 ( -2.234 -0.000 4.730) 5.231 6.593 ( 1.509 0.000 -0.729) 1.675 8.770 ( 0.174 0.000 -0.778) 0.797 8.864 ( 0.739 0.000 1.402) 1.585 8.990 ( -0.815 -0.000 0.807) 1.147 9.184 ( -1.237 -0.000 -1.661) 2.072 9.936 ( -0.360 -0.000 0.254) 0.441 10.231 ( 0.823 0.000 0.535) 0.982 10.262 ( 0.057 0.000 -0.081) 0.099 10.418 ( 0.176 0.000 -0.212) 0.275 11.178 ( -0.424 -0.000 -0.043) 0.426 11.274 ( -0.458 -0.000 0.158) 0.485 12.132 ( 1.619 0.000 -0.300) 1.647 12.204 ( -1.110 -0.000 0.214) 1.130 12.588 ( -0.050 -0.000 -1.971) 1.971 12.916 ( 0.285 0.000 0.090) 0.299 12.987 ( -0.152 -0.000 0.428) 0.454 13.079 ( 0.483 0.000 0.160) 0.509 14.424 ( 0.145 0.000 -0.172) 0.225 ======================= Grid point 104 (54/68) ======================= q-point: (-0.17 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -7.681 -1.440 6.770) 10.339 0.657 ( 3.307 -5.062 1.063) 6.139 0.755 ( -4.085 -4.996 5.193) 8.283 0.905 ( -0.233 -0.842 0.456) 0.986 0.936 ( 0.879 -3.508 2.845) 4.601 1.000 ( 1.840 0.118 0.804) 2.011 1.031 ( 1.874 -2.304 0.919) 3.109 1.081 ( 0.869 0.010 -1.321) 1.581 1.148 ( 0.125 -0.446 -0.018) 0.463 1.218 ( 1.243 0.321 -1.576) 2.033 1.254 ( -0.505 2.575 0.791) 2.741 1.287 ( 0.766 -0.535 -1.031) 1.391 1.309 ( -5.952 0.954 2.786) 6.641 1.417 ( -1.032 1.024 -0.391) 1.506 1.481 ( 3.176 -0.935 -1.954) 3.844 1.530 ( 0.045 0.646 1.731) 1.848 1.561 ( -0.823 0.542 -0.447) 1.082 1.625 ( 0.348 -0.754 0.868) 1.201 1.659 ( 0.323 -1.929 0.376) 1.992 1.670 ( -0.452 0.219 0.225) 0.551 1.756 ( -0.134 1.367 1.192) 1.818 1.785 ( -1.118 -1.225 -1.077) 1.978 1.805 ( 3.700 -0.065 -0.950) 3.820 1.861 ( 0.732 0.070 0.497) 0.888 1.874 ( -0.039 0.209 -1.479) 1.494 1.938 ( 0.173 1.243 -2.260) 2.585 1.992 ( 2.293 0.931 -1.812) 3.067 2.006 ( -2.262 0.931 -0.131) 2.450 2.053 ( -0.569 0.928 -0.478) 1.189 2.085 ( 0.780 -0.084 -0.872) 1.173 2.103 ( 0.977 -1.013 -1.243) 1.877 2.176 ( 3.008 -3.094 -0.154) 4.318 2.214 ( -0.249 -2.241 0.181) 2.262 2.254 ( 1.069 1.805 -0.554) 2.170 2.301 ( -2.108 0.874 2.210) 3.177 2.322 ( 0.452 0.304 -0.399) 0.675 2.435 ( -2.116 1.918 -0.143) 2.860 2.492 ( -1.596 0.163 0.724) 1.760 2.522 ( -2.760 -1.445 2.122) 3.769 2.574 ( -2.021 0.711 -0.646) 2.237 2.600 ( -1.573 -0.715 1.796) 2.492 2.703 ( -0.146 1.718 -0.527) 1.803 2.749 ( 0.338 -0.627 -0.127) 0.724 2.783 ( 0.251 0.299 -0.195) 0.436 3.522 ( 0.353 4.378 -2.471) 5.039 4.922 ( -0.449 -0.021 0.647) 0.788 5.065 ( 1.183 -0.186 0.409) 1.266 5.318 ( -0.141 -2.031 -1.118) 2.323 5.580 ( 3.001 -0.063 -4.386) 5.314 5.621 ( -1.594 0.467 0.801) 1.844 6.253 ( -2.380 -0.860 4.271) 4.964 6.593 ( 1.285 2.087 -0.950) 2.629 8.795 ( 0.169 -3.098 -0.310) 3.118 8.896 ( 2.532 -0.337 3.328) 4.195 8.993 ( -1.116 -1.535 0.167) 1.905 9.163 ( -0.595 0.302 -0.310) 0.736 9.895 ( -2.373 2.501 -1.618) 3.808 10.179 ( -0.468 5.628 -4.245) 7.065 10.261 ( 0.918 -0.266 1.001) 1.384 10.479 ( 1.187 -3.997 3.015) 5.145 11.174 ( -0.377 -0.059 0.336) 0.509 11.278 ( -0.504 -1.176 -0.034) 1.280 12.154 ( 1.550 0.027 -0.510) 1.632 12.191 ( -0.877 -0.090 0.413) 0.974 12.583 ( -0.003 -0.084 -1.796) 1.798 12.921 ( 0.293 -0.026 0.075) 0.304 12.983 ( -0.245 0.260 0.292) 0.461 13.082 ( 0.278 0.315 -0.162) 0.450 14.424 ( 0.101 0.137 -0.342) 0.382 ======================= Grid point 110 (55/68) ======================= q-point: (-0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( -2.402 -0.000 8.336) 8.675 0.654 ( -3.070 -0.000 13.729) 14.068 0.694 ( 2.371 0.000 3.170) 3.958 0.916 ( 1.296 0.000 3.278) 3.525 0.920 ( 0.322 0.000 0.945) 0.998 1.034 ( 0.527 0.000 2.831) 2.879 1.043 ( 2.681 0.000 1.346) 3.000 1.058 ( -3.184 -0.000 5.493) 6.349 1.138 ( 0.264 0.000 -0.073) 0.274 1.218 ( 0.230 0.000 0.162) 0.281 1.246 ( -2.028 -0.000 0.948) 2.239 1.296 ( 0.388 0.000 0.218) 0.445 1.303 ( 0.388 0.000 -0.020) 0.388 1.388 ( -2.978 -0.000 -3.692) 4.743 1.496 ( 2.493 0.000 -0.516) 2.545 1.568 ( 1.351 0.000 0.525) 1.450 1.594 ( -0.538 -0.000 2.123) 2.190 1.605 ( 0.002 0.000 3.171) 3.171 1.635 ( 1.954 0.000 1.428) 2.420 1.686 ( 0.232 0.000 -1.207) 1.229 1.759 ( -1.747 -0.000 1.125) 2.078 1.762 ( 0.735 0.000 -4.499) 4.559 1.845 ( 2.891 0.000 -4.255) 5.144 1.863 ( -1.092 -0.000 -0.989) 1.473 1.865 ( 0.784 0.000 -0.722) 1.066 1.956 ( -1.273 -0.000 1.333) 1.843 1.985 ( -3.285 -0.000 2.543) 4.155 2.018 ( 0.079 0.000 1.088) 1.091 2.040 ( 3.298 0.000 -1.192) 3.507 2.096 ( 0.378 0.000 -0.667) 0.767 2.119 ( 2.250 0.000 -3.800) 4.416 2.169 ( 3.184 0.000 -1.202) 3.404 2.214 ( 1.799 0.000 -2.466) 3.052 2.283 ( -2.308 -0.000 1.662) 2.844 2.310 ( -0.864 -0.000 -1.742) 1.945 2.313 ( 2.247 0.000 2.140) 3.104 2.439 ( -1.173 -0.000 1.169) 1.656 2.468 ( -1.702 -0.000 0.317) 1.732 2.472 ( -2.946 -0.000 1.086) 3.140 2.554 ( -2.396 -0.000 1.492) 2.823 2.565 ( -2.372 -0.000 0.791) 2.501 2.713 ( -0.205 -0.000 -1.493) 1.507 2.750 ( 0.462 0.000 -0.414) 0.620 2.787 ( 0.367 0.000 -0.413) 0.552 3.515 ( -4.092 -0.000 -8.396) 9.340 4.918 ( -0.402 -0.000 0.743) 0.844 5.090 ( 2.102 0.000 1.447) 2.552 5.297 ( -0.064 -0.000 -0.772) 0.775 5.605 ( -1.634 -0.000 0.668) 1.765 5.609 ( 2.982 0.000 -3.570) 4.651 6.223 ( -2.649 -0.000 3.634) 4.497 6.622 ( 0.950 0.000 -1.400) 1.692 8.771 ( 0.231 0.000 -0.609) 0.652 8.949 ( 3.750 0.000 5.081) 6.315 8.971 ( -0.860 -0.000 0.767) 1.152 9.159 ( 0.065 0.000 0.840) 0.843 9.853 ( -4.917 -0.000 -5.236) 7.182 10.242 ( 2.562 0.000 -0.857) 2.702 10.265 ( 0.216 0.000 0.036) 0.219 10.455 ( -0.256 -0.000 1.472) 1.494 11.173 ( 0.032 0.000 1.028) 1.028 11.259 ( -0.729 -0.000 -0.098) 0.735 12.175 ( 1.648 0.000 -0.482) 1.717 12.180 ( -0.741 -0.000 0.707) 1.024 12.578 ( 0.095 0.000 -1.624) 1.627 12.925 ( 0.292 0.000 0.095) 0.307 12.981 ( -0.384 -0.000 0.097) 0.396 13.086 ( 0.060 0.000 -0.556) 0.559 14.425 ( 0.057 0.000 -0.526) 0.529 ======================= Grid point 111 (56/68) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 0.000 0.000 0.000) 0.000 0.750 ( 0.000 0.000 0.000) 0.000 0.815 ( -0.000 -0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.004 ( -0.000 -0.000 0.000) 0.000 1.059 ( -0.000 -0.000 0.000) 0.000 1.168 ( -0.000 -0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.232 ( -0.000 -0.000 0.000) 0.000 1.268 ( -0.000 -0.000 -0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.463 ( -0.000 -0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.545 ( -0.000 -0.000 0.000) 0.000 1.590 ( -0.000 -0.000 0.000) 0.000 1.647 ( -0.000 -0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.682 ( -0.000 -0.000 0.000) 0.000 1.727 ( 0.000 0.000 0.000) 0.000 1.729 ( 0.000 0.000 0.000) 0.000 1.761 ( 0.000 0.000 0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.862 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 0.000) 0.000 1.993 ( -0.000 -0.000 0.000) 0.000 1.998 ( -0.000 -0.000 0.000) 0.000 2.084 ( -0.000 -0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.262 ( 0.000 0.000 0.000) 0.000 2.309 ( -0.000 -0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.464 ( -0.000 -0.000 0.000) 0.000 2.476 ( -0.000 -0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 -0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.751 ( 0.000 0.000 0.000) 0.000 2.810 ( -0.000 -0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 4.925 ( 0.000 0.000 0.000) 0.000 5.164 ( 0.000 0.000 0.000) 0.000 5.288 ( -0.000 0.000 0.000) 0.000 5.588 ( -0.000 -0.000 0.000) 0.000 5.617 ( -0.000 -0.000 0.000) 0.000 6.212 ( -0.000 -0.000 0.000) 0.000 6.614 ( -0.000 -0.000 0.000) 0.000 8.768 ( -0.000 -0.000 0.000) 0.000 8.969 ( 0.000 0.000 0.000) 0.000 9.094 ( 0.000 0.000 0.000) 0.000 9.277 ( 0.000 0.000 0.000) 0.000 9.607 ( 0.000 0.000 0.000) 0.000 10.272 ( -0.000 -0.000 0.000) 0.000 10.303 ( -0.000 -0.000 0.000) 0.000 10.416 ( 0.000 0.000 0.000) 0.000 11.204 ( 0.000 0.000 0.000) 0.000 11.241 ( -0.000 -0.000 0.000) 0.000 12.187 ( -0.000 -0.000 0.000) 0.000 12.193 ( -0.000 -0.000 0.000) 0.000 12.560 ( -0.000 -0.000 0.000) 0.000 12.931 ( -0.000 0.000 0.000) 0.000 12.972 ( -0.000 -0.000 0.000) 0.000 13.069 ( -0.000 -0.000 0.000) 0.000 14.415 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 113 (57/68) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.627 -1.275 1.183) 1.849 0.758 ( 0.810 -5.547 -2.498) 6.137 0.861 ( -0.311 -3.060 -0.820) 3.183 0.981 ( -1.094 1.639 -5.274) 5.630 1.020 ( -0.160 -1.879 -0.924) 2.100 1.041 ( -1.479 1.040 0.372) 1.846 1.118 ( 0.391 4.087 0.439) 4.129 1.133 ( -1.638 1.909 -1.644) 3.005 1.173 ( 0.216 3.618 0.821) 3.717 1.214 ( -1.593 1.153 -0.854) 2.144 1.270 ( -1.029 -0.692 0.061) 1.242 1.292 ( 0.993 -2.233 -1.291) 2.764 1.306 ( -1.052 -2.714 -0.181) 2.916 1.419 ( -0.819 0.730 -6.116) 6.213 1.532 ( 1.455 -0.401 1.877) 2.408 1.547 ( -0.243 -1.187 2.293) 2.593 1.580 ( -0.043 1.744 0.902) 1.964 1.631 ( -0.714 5.731 -1.048) 5.869 1.655 ( -3.186 -1.500 3.923) 5.272 1.656 ( 0.182 -0.365 2.929) 2.958 1.710 ( 0.467 -0.503 -2.266) 2.368 1.746 ( 0.502 -1.582 -1.557) 2.275 1.772 ( 1.737 0.186 2.699) 3.215 1.835 ( -0.275 -0.181 0.037) 0.332 1.860 ( 0.952 -0.808 -0.319) 1.288 1.917 ( 0.047 4.596 0.285) 4.605 1.979 ( -0.969 -2.429 1.608) 3.070 2.004 ( 0.568 -0.278 -0.950) 1.141 2.068 ( -1.015 1.789 -1.108) 2.336 2.084 ( -0.495 1.412 0.600) 1.612 2.140 ( -1.443 -0.554 -1.162) 1.934 2.178 ( -0.501 -0.159 1.267) 1.372 2.277 ( 1.020 -0.055 -0.770) 1.279 2.304 ( -3.484 -0.829 -1.338) 3.823 2.315 ( -0.445 2.330 -1.425) 2.767 2.389 ( -0.147 1.982 -0.505) 2.051 2.396 ( 1.570 -1.383 -1.118) 2.372 2.472 ( 0.007 -0.389 -1.058) 1.128 2.492 ( 0.462 -0.129 -0.730) 0.873 2.525 ( 1.538 -1.604 -0.473) 2.272 2.557 ( -0.893 -1.209 1.482) 2.110 2.636 ( 2.754 -2.197 2.893) 4.559 2.756 ( -0.325 -0.803 0.092) 0.871 2.807 ( 0.249 0.390 -1.498) 1.568 3.207 ( 5.842 -1.874 6.603) 9.014 4.926 ( 0.225 0.033 -0.122) 0.259 5.138 ( -1.868 1.404 -0.525) 2.395 5.303 ( 0.159 -1.753 -0.145) 1.766 5.582 ( 0.139 1.396 -0.267) 1.428 5.612 ( -0.525 -0.451 0.001) 0.692 6.236 ( 1.351 -1.707 0.557) 2.247 6.597 ( -0.490 1.798 0.185) 1.873 8.790 ( -0.056 -2.858 -0.015) 2.858 8.957 ( 0.607 1.561 0.336) 1.708 9.095 ( -1.164 -0.667 -1.972) 2.386 9.240 ( -2.490 1.148 -3.140) 4.168 9.658 ( 4.321 -1.504 3.660) 5.859 10.147 ( -1.801 7.571 0.803) 7.823 10.350 ( -3.481 -1.952 -1.732) 4.351 10.464 ( 3.796 -3.251 1.524) 5.225 11.199 ( -0.177 0.377 -0.712) 0.825 11.257 ( 0.459 -1.448 0.225) 1.536 12.170 ( -0.131 1.248 -0.149) 1.264 12.200 ( -0.457 -0.673 -0.110) 0.821 12.562 ( 0.076 -0.144 -0.144) 0.218 12.929 ( -0.183 0.138 -0.026) 0.231 12.974 ( 0.219 -0.001 0.190) 0.290 13.069 ( -0.006 0.008 0.393) 0.393 14.415 ( 0.041 0.015 0.100) 0.109 ======================= Grid point 114 (58/68) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 0.796 -3.786 -0.687) 3.930 0.820 ( -1.666 1.958 -10.200) 10.518 0.862 ( -0.328 -3.418 0.667) 3.498 0.901 ( -2.337 0.819 -2.512) 3.527 1.018 ( -0.624 -1.808 1.508) 2.435 1.056 ( 0.225 -2.515 -1.586) 2.981 1.084 ( -1.845 1.041 -0.123) 2.122 1.105 ( 1.401 2.137 3.569) 4.390 1.132 ( 0.870 2.394 -1.347) 2.881 1.177 ( 0.231 1.677 -0.734) 1.845 1.258 ( -1.176 0.810 0.690) 1.586 1.310 ( 0.015 -0.850 -1.789) 1.981 1.337 ( 0.100 -1.682 -0.932) 1.926 1.397 ( 0.318 0.334 -1.956) 2.009 1.495 ( -2.118 2.816 -1.385) 3.786 1.536 ( -0.266 0.727 -1.142) 1.380 1.571 ( 0.097 2.235 2.682) 3.492 1.580 ( -0.313 -0.077 0.665) 0.739 1.613 ( -4.102 1.607 1.520) 4.660 1.707 ( 1.715 -2.531 3.985) 5.023 1.731 ( 0.960 -2.074 0.230) 2.297 1.770 ( 1.370 -0.921 -1.101) 1.984 1.815 ( 1.269 -1.732 1.200) 2.460 1.836 ( -0.097 -0.056 -0.011) 0.112 1.871 ( 1.096 2.699 0.169) 2.918 1.896 ( 1.125 -1.443 0.005) 1.830 1.946 ( -2.143 1.835 1.780) 3.336 2.006 ( -1.061 1.530 -1.821) 2.605 2.037 ( -0.991 -0.653 -1.124) 1.635 2.082 ( -0.779 -0.839 1.643) 2.003 2.105 ( -0.647 0.847 -0.460) 1.161 2.166 ( -2.077 -0.018 -0.236) 2.091 2.210 ( -1.219 4.446 0.141) 4.612 2.287 ( 0.741 0.490 -0.881) 1.251 2.310 ( 0.982 0.426 0.861) 1.374 2.385 ( -0.554 1.212 -2.720) 3.029 2.445 ( 0.712 -4.058 -0.631) 4.168 2.491 ( 0.725 -2.369 -1.217) 2.760 2.509 ( 1.115 -1.285 -0.066) 1.703 2.560 ( -1.372 -0.745 -0.276) 1.585 2.569 ( 2.583 0.386 1.425) 2.975 2.677 ( 0.623 0.274 1.584) 1.724 2.764 ( -0.267 -0.684 0.111) 0.742 2.798 ( 0.214 0.508 -1.708) 1.795 3.337 ( 5.200 -2.141 6.136) 8.323 4.929 ( 0.276 -0.065 -0.033) 0.285 5.086 ( -1.873 1.413 -0.588) 2.418 5.335 ( 0.190 -1.784 -0.216) 1.807 5.552 ( -0.529 1.540 -0.524) 1.711 5.619 ( 0.029 -0.463 0.186) 0.500 6.289 ( 1.508 -2.174 0.537) 2.700 6.555 ( -0.725 2.344 0.171) 2.460 8.842 ( -0.105 -3.523 0.070) 3.525 8.954 ( 1.703 0.852 1.896) 2.687 9.057 ( -2.945 0.794 -4.662) 5.571 9.192 ( -1.082 1.043 -1.268) 1.966 9.756 ( 4.627 -1.944 2.965) 5.829 10.027 ( -2.540 4.710 1.098) 5.463 10.309 ( -1.640 1.107 -1.989) 2.805 10.560 ( 1.798 -3.151 1.521) 3.934 11.187 ( -0.235 0.461 -0.837) 0.984 11.288 ( 0.456 -1.388 0.227) 1.478 12.151 ( -0.123 0.825 -0.130) 0.844 12.200 ( -0.470 -0.236 -0.117) 0.539 12.565 ( 0.073 -0.138 -0.148) 0.215 12.924 ( -0.168 0.127 -0.007) 0.211 12.977 ( 0.206 0.007 0.179) 0.273 13.070 ( -0.009 0.012 0.383) 0.383 14.416 ( 0.041 0.015 0.101) 0.110 ======================= Grid point 115 (59/68) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( -0.000 -0.000 0.000) 0.000 0.821 ( 0.000 0.000 -0.000) 0.000 0.878 ( 0.000 -0.000 -0.000) 0.000 0.939 ( 0.000 0.000 -0.000) 0.000 1.029 ( 0.000 -0.000 -0.000) 0.000 1.061 ( 0.000 -0.000 -0.000) 0.000 1.095 ( -0.000 -0.000 0.000) 0.000 1.096 ( 0.000 0.000 -0.000) 0.000 1.098 ( 0.000 0.000 0.000) 0.000 1.172 ( -0.000 0.000 0.000) 0.000 1.236 ( 0.000 -0.000 -0.000) 0.000 1.320 ( -0.000 -0.000 -0.000) 0.000 1.348 ( 0.000 -0.000 -0.000) 0.000 1.396 ( 0.000 0.000 -0.000) 0.000 1.458 ( 0.000 -0.000 0.000) 0.000 1.529 ( -0.000 -0.000 0.000) 0.000 1.537 ( 0.000 0.000 -0.000) 0.000 1.576 ( 0.000 0.000 -0.000) 0.000 1.578 ( -0.000 -0.000 0.000) 0.000 1.753 ( 0.000 -0.000 -0.000) 0.000 1.770 ( 0.000 0.000 -0.000) 0.000 1.804 ( 0.000 -0.000 -0.000) 0.000 1.818 ( -0.000 0.000 0.000) 0.000 1.822 ( 0.000 -0.000 -0.000) 0.000 1.879 ( 0.000 -0.000 -0.000) 0.000 1.902 ( 0.000 -0.000 -0.000) 0.000 1.923 ( 0.000 -0.000 -0.000) 0.000 1.976 ( 0.000 -0.000 0.000) 0.000 2.029 ( 0.000 -0.000 -0.000) 0.000 2.086 ( 0.000 -0.000 -0.000) 0.000 2.098 ( 0.000 0.000 -0.000) 0.000 2.145 ( -0.000 -0.000 -0.000) 0.000 2.172 ( 0.000 -0.000 -0.000) 0.000 2.284 ( 0.000 -0.000 -0.000) 0.000 2.324 ( 0.000 -0.000 0.000) 0.000 2.355 ( -0.000 -0.000 -0.000) 0.000 2.480 ( 0.000 -0.000 -0.000) 0.000 2.518 ( -0.000 0.000 -0.000) 0.000 2.548 ( 0.000 -0.000 -0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.566 ( -0.000 -0.000 -0.000) 0.000 2.673 ( 0.000 -0.000 -0.000) 0.000 2.769 ( 0.000 -0.000 -0.000) 0.000 2.792 ( 0.000 -0.000 -0.000) 0.000 3.401 ( 0.000 -0.000 -0.000) 0.000 4.932 ( 0.000 -0.000 -0.000) 0.000 5.060 ( 0.000 -0.000 -0.000) 0.000 5.351 ( 0.000 -0.000 -0.000) 0.000 5.534 ( 0.000 -0.000 -0.000) 0.000 5.623 ( 0.000 -0.000 -0.000) 0.000 6.322 ( 0.000 -0.000 -0.000) 0.000 6.527 ( 0.000 -0.000 -0.000) 0.000 8.872 ( 0.000 -0.000 -0.000) 0.000 8.991 ( 0.000 -0.000 0.000) 0.000 8.992 ( -0.000 -0.000 -0.000) 0.000 9.174 ( 0.000 -0.000 -0.000) 0.000 9.818 ( 0.000 -0.000 0.000) 0.000 9.965 ( 0.000 -0.000 -0.000) 0.000 10.285 ( 0.000 -0.000 -0.000) 0.000 10.600 ( 0.000 -0.000 -0.000) 0.000 11.180 ( 0.000 -0.000 -0.000) 0.000 11.303 ( 0.000 -0.000 -0.000) 0.000 12.144 ( 0.000 -0.000 -0.000) 0.000 12.198 ( 0.000 -0.000 -0.000) 0.000 12.566 ( 0.000 -0.000 -0.000) 0.000 12.922 ( 0.000 -0.000 -0.000) 0.000 12.979 ( 0.000 -0.000 -0.000) 0.000 13.071 ( 0.000 -0.000 -0.000) 0.000 14.416 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 120 (60/68) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -1.085 -0.000 -1.591) 1.926 0.759 ( 1.319 0.000 -2.422) 2.757 0.858 ( 2.918 0.000 -0.300) 2.934 0.968 ( -1.930 -0.000 -6.675) 6.948 0.983 ( -1.037 -0.000 -2.347) 2.566 1.035 ( -1.849 -0.000 0.082) 1.851 1.105 ( -3.365 -0.000 -3.980) 5.211 1.150 ( -0.820 -0.000 -1.381) 1.606 1.156 ( -3.742 -0.000 -3.957) 5.446 1.213 ( -1.763 -0.000 0.548) 1.846 1.231 ( 2.109 0.000 3.027) 3.690 1.284 ( 0.139 0.000 1.904) 1.909 1.294 ( -0.523 -0.000 -0.653) 0.837 1.420 ( 1.565 0.000 -5.272) 5.500 1.502 ( -2.163 -0.000 -1.173) 2.461 1.556 ( -0.436 -0.000 3.106) 3.137 1.607 ( 0.357 0.000 2.218) 2.247 1.623 ( -2.648 -0.000 4.966) 5.628 1.657 ( 0.725 0.000 0.135) 0.738 1.674 ( -2.930 -0.000 -1.629) 3.352 1.708 ( 0.839 0.000 -0.796) 1.157 1.725 ( 1.637 0.000 1.927) 2.528 1.809 ( 2.237 0.000 2.814) 3.594 1.824 ( -0.390 -0.000 -1.591) 1.638 1.868 ( 0.667 0.000 -0.543) 0.860 1.912 ( -1.159 -0.000 2.370) 2.638 2.007 ( 0.334 0.000 -1.141) 1.189 2.032 ( 1.446 0.000 -0.345) 1.487 2.056 ( -1.738 -0.000 1.135) 2.076 2.070 ( -1.505 -0.000 -0.537) 1.598 2.111 ( -0.046 -0.000 -0.942) 0.943 2.167 ( -2.926 -0.000 2.207) 3.665 2.241 ( -0.890 -0.000 -6.801) 6.859 2.294 ( -1.239 -0.000 -0.526) 1.346 2.302 ( 1.682 0.000 -0.047) 1.682 2.373 ( -2.288 -0.000 -3.997) 4.605 2.439 ( 0.881 0.000 0.481) 1.004 2.462 ( 0.677 0.000 0.986) 1.196 2.482 ( 2.015 0.000 -0.111) 2.019 2.556 ( 0.178 0.000 2.256) 2.263 2.562 ( 3.491 0.000 0.781) 3.577 2.670 ( 3.187 0.000 3.077) 4.430 2.744 ( -0.475 -0.000 0.159) 0.500 2.806 ( 0.177 0.000 -2.786) 2.792 3.311 ( 7.499 0.000 9.511) 12.111 4.929 ( 0.365 0.000 -0.326) 0.490 5.112 ( -3.185 -0.000 -0.589) 3.239 5.291 ( 0.264 0.000 -0.225) 0.347 5.584 ( -2.156 -0.000 -0.812) 2.303 5.609 ( 1.419 0.000 0.204) 1.434 6.250 ( 2.287 0.000 0.894) 2.456 6.603 ( -0.901 -0.000 0.417) 0.993 8.766 ( -0.097 -0.000 -0.118) 0.153 8.979 ( 0.692 0.000 0.014) 0.692 9.057 ( -2.744 -0.000 -4.105) 4.938 9.201 ( -2.089 -0.000 -3.635) 4.192 9.736 ( 6.376 0.000 5.607) 8.490 10.204 ( -4.840 -0.000 2.130) 5.288 10.267 ( -0.227 -0.000 -0.160) 0.278 10.484 ( 2.438 0.000 -1.017) 2.642 11.197 ( -0.238 -0.000 -1.115) 1.140 11.254 ( 0.774 0.000 0.321) 0.838 12.169 ( -1.646 -0.000 0.102) 1.650 12.194 ( 0.640 0.000 -0.525) 0.828 12.562 ( 0.214 0.000 -0.242) 0.323 12.926 ( -0.355 -0.000 -0.038) 0.357 12.979 ( 0.373 0.000 0.329) 0.497 13.071 ( -0.044 -0.000 0.756) 0.757 14.417 ( 0.077 0.000 0.198) 0.213 ======================= Grid point 121 (61/68) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -3.009 -4.638 -2.746) 6.173 0.788 ( 1.903 -2.160 -4.199) 5.091 0.867 ( 0.980 2.544 -7.896) 8.353 0.904 ( 0.481 1.109 1.079) 1.621 0.984 ( -2.192 -1.197 -1.214) 2.777 1.019 ( -0.174 -1.290 -0.614) 1.439 1.053 ( -2.336 -0.167 -0.952) 2.528 1.101 ( -3.211 -1.496 -3.678) 5.107 1.159 ( -0.551 0.017 -0.676) 0.873 1.188 ( -1.524 -0.468 0.343) 1.630 1.249 ( 0.542 1.901 2.073) 2.864 1.282 ( -1.363 -1.124 -0.776) 1.929 1.313 ( 1.246 -1.621 1.640) 2.622 1.432 ( 2.687 0.774 -1.819) 3.336 1.474 ( -2.530 -0.012 -1.187) 2.795 1.551 ( -1.114 1.238 1.832) 2.476 1.564 ( -1.303 1.132 -1.034) 2.012 1.601 ( -0.446 1.960 2.040) 2.864 1.641 ( 0.357 1.214 3.346) 3.578 1.683 ( -0.912 -3.063 -1.680) 3.610 1.737 ( 2.142 0.299 3.080) 3.764 1.757 ( 1.096 -1.905 -0.633) 2.287 1.822 ( 0.287 -0.112 -0.517) 0.602 1.840 ( 1.043 0.270 1.805) 2.102 1.877 ( -0.058 -0.679 -1.269) 1.440 1.898 ( -1.984 -0.067 2.217) 2.976 1.976 ( -0.224 3.538 -1.488) 3.845 2.008 ( 1.385 1.343 -0.734) 2.064 2.037 ( -2.178 -0.267 1.711) 2.782 2.048 ( -1.327 0.030 -0.119) 1.333 2.105 ( -1.509 1.791 1.080) 2.579 2.142 ( -0.568 -1.288 -0.230) 1.426 2.249 ( -1.104 3.169 0.060) 3.356 2.303 ( 2.195 -4.566 -3.464) 6.137 2.324 ( -1.770 -2.899 -1.953) 3.918 2.341 ( 1.167 0.958 -1.714) 2.284 2.422 ( 1.417 2.623 0.868) 3.104 2.492 ( 0.596 -0.736 0.215) 0.971 2.527 ( 3.644 -0.656 0.836) 3.796 2.558 ( 0.560 0.979 1.811) 2.134 2.605 ( 2.028 -0.353 0.767) 2.197 2.705 ( 1.569 0.906 1.585) 2.408 2.747 ( -0.316 -0.971 0.193) 1.040 2.797 ( -0.056 0.176 -3.071) 3.077 3.412 ( 4.079 0.449 7.250) 8.331 4.933 ( 0.326 0.050 -0.314) 0.456 5.068 ( -2.480 0.321 0.055) 2.501 5.309 ( 0.293 -1.712 -0.275) 1.759 5.547 ( -2.233 0.515 -0.992) 2.497 5.628 ( 1.368 0.195 0.174) 1.392 6.290 ( 2.081 -1.020 0.634) 2.403 6.577 ( -1.050 1.736 0.471) 2.083 8.788 ( -0.075 -2.966 0.104) 2.969 8.985 ( 0.631 0.277 0.147) 0.705 9.002 ( -3.331 -0.252 -5.241) 6.215 9.180 ( -0.460 -0.011 -1.927) 1.982 9.827 ( 5.416 0.460 4.454) 7.027 10.096 ( -1.822 6.375 3.568) 7.529 10.283 ( -1.342 -1.015 -1.018) 1.966 10.526 ( 0.571 -3.263 -1.390) 3.593 11.188 ( -0.186 0.338 -0.973) 1.047 11.275 ( 0.649 -1.159 0.242) 1.351 12.146 ( -1.561 0.088 0.178) 1.573 12.201 ( 0.719 0.111 -0.486) 0.875 12.565 ( 0.265 -0.042 -0.216) 0.344 12.921 ( -0.334 -0.019 -0.005) 0.335 12.983 ( 0.305 0.162 0.275) 0.441 13.072 ( -0.075 0.046 0.720) 0.725 14.418 ( 0.073 0.063 0.197) 0.219 ======================= Grid point 122 (62/68) ======================= q-point: ( 0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -2.197 -3.056 -0.516) 3.799 0.837 ( 3.757 -1.127 -3.963) 5.576 0.850 ( -0.820 -1.429 -0.528) 1.730 0.942 ( 1.777 -2.762 -0.020) 3.284 0.996 ( -0.596 -2.549 -0.108) 2.620 1.005 ( -3.182 -0.668 0.054) 3.252 1.054 ( -0.444 -1.775 -1.223) 2.201 1.098 ( -1.432 -0.596 0.953) 1.820 1.144 ( 1.203 0.470 -1.304) 1.835 1.187 ( -1.205 -2.046 -3.045) 3.861 1.212 ( -0.397 3.305 0.776) 3.418 1.284 ( -2.781 -2.179 0.727) 3.607 1.332 ( -0.105 1.161 -0.372) 1.223 1.447 ( 1.979 0.138 1.880) 2.733 1.460 ( 1.630 -0.022 -2.206) 2.743 1.522 ( -0.475 1.411 1.242) 1.939 1.555 ( -1.777 -0.726 1.549) 2.466 1.575 ( 1.705 1.798 0.587) 2.546 1.621 ( 1.178 2.677 1.310) 3.205 1.736 ( -0.954 -4.640 0.296) 4.746 1.765 ( 1.189 0.513 -0.360) 1.344 1.787 ( -0.571 -1.498 0.068) 1.604 1.809 ( -0.661 0.845 -0.541) 1.201 1.837 ( 0.911 1.854 0.595) 2.150 1.882 ( -1.553 0.447 2.893) 3.314 1.891 ( 0.372 -1.314 -1.304) 1.888 1.937 ( 0.479 1.303 -1.140) 1.796 1.993 ( -1.005 2.186 1.057) 2.628 2.014 ( -1.103 -2.035 -0.478) 2.364 2.054 ( -1.774 -1.869 0.179) 2.583 2.085 ( 1.877 0.760 0.314) 2.049 2.166 ( 2.071 -0.310 -1.056) 2.346 2.198 ( -0.224 1.803 1.132) 2.141 2.300 ( -2.135 0.380 -0.783) 2.305 2.326 ( 1.338 1.619 -0.846) 2.265 2.393 ( 1.750 -0.763 0.175) 1.917 2.421 ( -0.382 -1.649 -1.136) 2.039 2.507 ( 0.770 -0.355 -0.014) 0.847 2.548 ( -0.115 1.027 1.347) 1.698 2.580 ( 2.668 0.196 0.576) 2.737 2.617 ( 0.351 1.677 0.666) 1.838 2.694 ( 0.917 1.993 -0.205) 2.203 2.762 ( -0.005 -0.953 0.300) 0.999 2.786 ( -0.330 -0.056 -1.708) 1.740 3.424 ( -0.788 2.609 1.837) 3.287 4.933 ( 0.075 0.147 -0.236) 0.288 5.051 ( -0.609 -0.628 0.889) 1.247 5.339 ( 0.162 -1.584 -0.125) 1.597 5.518 ( -1.399 -0.464 -0.584) 1.586 5.637 ( 1.010 0.657 -0.015) 1.205 6.325 ( 0.843 -0.379 0.030) 0.925 6.538 ( -0.584 1.624 0.340) 1.759 8.843 ( 0.027 -3.484 1.029) 3.633 8.944 ( -2.880 -0.605 -5.125) 5.910 9.017 ( 1.877 -1.018 1.955) 2.895 9.168 ( -0.360 0.238 -1.342) 1.410 9.852 ( 0.480 3.261 1.142) 3.488 10.022 ( 2.339 4.326 3.743) 6.181 10.273 ( -0.789 -0.680 -0.448) 1.134 10.570 ( -0.924 -2.737 -1.780) 3.394 11.181 ( 0.043 0.134 -0.196) 0.241 11.297 ( 0.186 -0.797 0.015) 0.819 12.131 ( -1.069 -0.402 0.233) 1.165 12.207 ( 0.809 0.225 -0.282) 0.886 12.568 ( 0.191 0.046 -0.083) 0.213 12.919 ( -0.178 -0.156 0.004) 0.237 12.982 ( 0.111 0.314 0.103) 0.348 13.071 ( -0.064 0.078 0.337) 0.352 14.417 ( 0.032 0.112 0.096) 0.151 ======================= Grid point 123 (63/68) ======================= q-point: (-0.33 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 1.023 -5.716 4.094) 7.105 0.841 ( -1.647 1.459 -0.817) 2.347 0.901 ( 2.844 -1.581 3.290) 4.627 0.959 ( 1.860 1.197 -0.341) 2.239 1.013 ( -1.214 -2.342 -0.803) 2.757 1.034 ( 0.013 -2.467 -1.103) 2.703 1.079 ( -0.405 -0.498 -0.094) 0.649 1.094 ( -0.076 -0.857 -1.041) 1.350 1.110 ( -0.878 2.559 0.044) 2.706 1.150 ( -1.447 0.491 -0.303) 1.557 1.240 ( 1.775 -2.070 -0.832) 2.851 1.291 ( -1.504 -2.153 1.880) 3.230 1.298 ( -2.203 -1.132 -2.647) 3.625 1.471 ( 3.234 2.442 2.109) 4.569 1.491 ( 2.147 -0.510 0.156) 2.212 1.516 ( -0.490 -1.341 1.669) 2.197 1.542 ( -1.411 -0.375 0.919) 1.725 1.571 ( -0.930 0.044 -0.853) 1.263 1.649 ( 3.947 -1.735 0.471) 4.337 1.738 ( -0.259 2.018 -2.545) 3.258 1.756 ( -1.087 2.300 -0.370) 2.571 1.763 ( -0.462 1.253 -1.460) 1.979 1.803 ( -2.341 0.546 0.737) 2.514 1.829 ( -0.393 -0.894 0.826) 1.279 1.852 ( 0.496 1.380 0.940) 1.742 1.910 ( 0.194 0.041 -1.446) 1.459 1.941 ( 1.286 -0.562 1.001) 1.724 1.985 ( 0.351 -0.861 0.972) 1.345 2.049 ( -0.419 -3.926 -1.717) 4.306 2.059 ( -1.981 -2.480 1.094) 3.357 2.107 ( 2.491 0.703 -0.889) 2.736 2.177 ( 0.582 -0.469 -0.804) 1.098 2.191 ( 0.582 1.327 0.195) 1.462 2.296 ( 0.323 -1.118 1.056) 1.572 2.317 ( 2.114 1.141 1.452) 2.807 2.408 ( 1.390 1.399 1.827) 2.688 2.418 ( -3.082 -1.218 -2.470) 4.133 2.517 ( 0.210 0.794 0.882) 1.205 2.529 ( -0.943 0.609 -0.894) 1.435 2.561 ( -0.412 4.213 0.148) 4.235 2.590 ( -0.062 0.354 0.010) 0.359 2.686 ( 1.147 1.486 -0.144) 1.883 2.772 ( 0.265 -0.069 0.078) 0.284 2.787 ( -0.317 -0.810 0.122) 0.878 3.333 ( -2.863 5.351 -2.086) 6.417 4.929 ( -0.117 0.271 -0.122) 0.319 5.075 ( 0.516 -2.087 0.744) 2.275 5.351 ( -0.013 0.253 0.080) 0.266 5.525 ( -0.378 -1.864 -0.013) 1.902 5.634 ( 0.514 0.930 -0.118) 1.069 6.312 ( -0.414 2.246 -0.260) 2.298 6.532 ( 0.172 -1.177 0.093) 1.194 8.878 ( 0.153 0.112 1.575) 1.586 8.915 ( -1.352 -0.664 -3.309) 3.636 9.073 ( 1.612 -2.078 2.358) 3.532 9.172 ( -0.024 -2.048 -0.638) 2.145 9.768 ( -1.781 5.391 -0.425) 5.693 10.026 ( 2.182 0.613 0.777) 2.396 10.298 ( 0.523 -2.637 1.218) 2.952 10.566 ( -1.357 0.766 -1.820) 2.396 11.185 ( 0.159 -0.361 0.356) 0.531 11.299 ( -0.142 0.582 -0.112) 0.609 12.133 ( -0.445 -1.012 0.168) 1.118 12.213 ( 0.610 0.233 -0.073) 0.657 12.568 ( 0.064 0.181 0.034) 0.195 12.922 ( -0.019 -0.298 -0.004) 0.299 12.978 ( -0.036 0.324 -0.031) 0.327 13.070 ( -0.027 0.068 -0.019) 0.076 14.416 ( -0.004 0.097 -0.003) 0.097 ======================= Grid point 124 (64/68) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -0.000 4.124 0.000) 4.124 0.851 ( 0.000 2.493 0.000) 2.493 0.923 ( 0.000 3.047 0.000) 3.047 0.978 ( 0.000 1.384 0.000) 1.384 1.024 ( -0.000 -6.483 -0.000) 6.483 1.046 ( -0.000 1.073 0.000) 1.073 1.058 ( -0.000 0.235 0.000) 0.235 1.107 ( 0.000 -2.846 -0.000) 2.846 1.114 ( -0.000 -1.421 0.000) 1.421 1.180 ( -0.000 -3.617 0.000) 3.617 1.268 ( 0.000 -1.485 0.000) 1.485 1.302 ( 0.000 0.052 0.000) 0.052 1.324 ( -0.000 -2.146 -0.000) 2.146 1.476 ( -0.000 2.167 -0.000) 2.167 1.506 ( 0.000 0.952 0.000) 0.952 1.538 ( -0.000 -1.422 -0.000) 1.422 1.546 ( 0.000 -4.026 0.000) 4.026 1.571 ( -0.000 -0.871 0.000) 0.871 1.679 ( 0.000 3.388 0.000) 3.388 1.713 ( -0.000 0.825 -0.000) 0.825 1.725 ( -0.000 0.990 0.000) 0.990 1.749 ( -0.000 0.820 -0.000) 0.820 1.750 ( 0.000 -0.183 0.000) 0.183 1.836 ( 0.000 -0.254 0.000) 0.254 1.855 ( -0.000 -1.416 0.000) 1.416 1.883 ( 0.000 2.438 0.000) 2.438 1.991 ( -0.000 -0.419 0.000) 0.419 2.004 ( 0.000 -4.576 -0.000) 4.576 2.069 ( 0.000 3.399 0.000) 3.399 2.069 ( -0.000 -0.850 -0.000) 0.850 2.138 ( 0.000 -3.215 0.000) 3.215 2.178 ( -0.000 0.568 0.000) 0.568 2.230 ( 0.000 -6.072 0.000) 6.072 2.293 ( -0.000 1.338 0.000) 1.338 2.361 ( 0.000 -0.241 0.000) 0.241 2.378 ( -0.000 1.436 0.000) 1.436 2.394 ( 0.000 0.849 -0.000) 0.849 2.494 ( 0.000 1.630 0.000) 1.630 2.498 ( -0.000 2.398 0.000) 2.398 2.521 ( 0.000 0.013 0.000) 0.013 2.592 ( -0.000 0.171 -0.000) 0.171 2.658 ( -0.000 3.017 0.000) 3.017 2.770 ( 0.000 0.614 0.000) 0.614 2.797 ( -0.000 -0.763 0.000) 0.763 3.217 ( 0.000 5.509 0.000) 5.509 4.925 ( 0.000 0.105 0.000) 0.105 5.118 ( 0.000 -2.542 0.000) 2.542 5.333 ( -0.000 1.897 0.000) 1.897 5.555 ( -0.000 -2.106 0.000) 2.106 5.624 ( -0.000 0.754 0.000) 0.754 6.264 ( -0.000 2.975 0.000) 2.975 6.565 ( -0.000 -2.524 0.000) 2.524 8.844 ( -0.000 3.750 0.000) 3.750 8.924 ( 0.000 -1.856 0.000) 1.856 9.109 ( 0.000 -0.576 0.000) 0.576 9.222 ( 0.000 -3.510 0.000) 3.510 9.673 ( 0.000 4.559 0.000) 4.559 10.065 ( -0.000 -4.115 0.000) 4.115 10.355 ( 0.000 -3.297 0.000) 3.297 10.509 ( -0.000 4.758 0.000) 4.758 11.194 ( 0.000 -0.545 0.000) 0.545 11.279 ( -0.000 1.678 0.000) 1.678 12.150 ( -0.000 -1.377 0.000) 1.377 12.212 ( -0.000 0.400 0.000) 0.400 12.565 ( -0.000 0.237 0.000) 0.237 12.926 ( -0.000 -0.305 0.000) 0.305 12.973 ( -0.000 0.178 0.000) 0.178 13.069 ( -0.000 0.027 0.000) 0.027 14.415 ( 0.000 0.033 0.000) 0.033 ======================= Grid point 128 (65/68) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -3.656 -0.000 -3.657) 5.171 0.788 ( 1.614 0.000 -2.041) 2.602 0.892 ( 1.515 0.000 -6.577) 6.749 0.916 ( -0.992 -0.000 -1.719) 1.985 0.938 ( -0.970 -0.000 -2.077) 2.292 1.000 ( -0.604 -0.000 -0.176) 0.629 1.009 ( -1.771 -0.000 -3.204) 3.661 1.054 ( -1.978 -0.000 -0.147) 1.984 1.136 ( -0.115 -0.000 -0.134) 0.177 1.164 ( -2.166 -0.000 1.078) 2.419 1.224 ( -3.781 -0.000 -0.072) 3.781 1.286 ( -0.158 -0.000 0.080) 0.177 1.346 ( 3.498 0.000 5.095) 6.180 1.445 ( -1.876 -0.000 -0.329) 1.905 1.470 ( 3.384 0.000 -3.054) 4.558 1.535 ( -1.705 -0.000 0.762) 1.867 1.598 ( -0.229 -0.000 3.147) 3.156 1.598 ( -1.234 -0.000 -2.012) 2.360 1.626 ( -0.243 -0.000 1.603) 1.622 1.667 ( 1.248 0.000 -0.958) 1.573 1.748 ( -0.467 -0.000 1.598) 1.665 1.782 ( 2.933 0.000 0.135) 2.936 1.825 ( 0.915 0.000 -1.352) 1.632 1.855 ( -0.104 -0.000 1.442) 1.446 1.866 ( -0.164 -0.000 -2.244) 2.250 1.879 ( -1.565 -0.000 1.874) 2.441 1.982 ( -3.455 -0.000 2.913) 4.519 2.011 ( 1.151 0.000 -0.765) 1.382 2.020 ( -1.902 -0.000 0.315) 1.928 2.073 ( 1.608 0.000 -3.361) 3.726 2.101 ( -0.303 -0.000 -0.192) 0.358 2.117 ( -1.756 -0.000 4.310) 4.654 2.235 ( -2.441 -0.000 -1.629) 2.935 2.297 ( 0.352 0.000 1.267) 1.315 2.304 ( 3.867 0.000 -3.948) 5.526 2.361 ( 1.373 0.000 -1.227) 1.841 2.459 ( 0.143 0.000 0.388) 0.413 2.505 ( 2.125 0.000 1.666) 2.700 2.571 ( 2.800 0.000 2.307) 3.629 2.594 ( 2.155 0.000 1.699) 2.744 2.617 ( 0.699 0.000 -0.812) 1.072 2.734 ( -0.340 -0.000 0.192) 0.391 2.743 ( 2.080 0.000 0.412) 2.121 2.788 ( -0.236 -0.000 -2.699) 2.709 3.463 ( 0.202 0.000 4.957) 4.962 4.936 ( 0.261 0.000 -0.363) 0.447 5.044 ( -1.434 -0.000 0.641) 1.571 5.297 ( 0.272 0.000 -0.233) 0.358 5.516 ( -2.302 -0.000 -1.088) 2.546 5.649 ( 1.291 0.000 0.182) 1.304 6.310 ( 1.710 0.000 0.419) 1.761 6.579 ( -0.991 -0.000 0.523) 1.121 8.763 ( -0.098 -0.000 -0.129) 0.162 8.934 ( -3.500 -0.000 -4.971) 6.080 8.998 ( 0.664 0.000 0.039) 0.665 9.178 ( 0.505 0.000 -1.117) 1.226 9.904 ( 3.415 0.000 3.177) 4.664 10.155 ( 0.253 0.000 6.019) 6.024 10.262 ( -0.103 -0.000 -0.094) 0.140 10.481 ( -1.526 -0.000 -4.407) 4.664 11.186 ( -0.125 -0.000 -0.743) 0.754 11.274 ( 0.558 0.000 0.178) 0.586 12.126 ( -1.447 -0.000 0.241) 1.467 12.211 ( 0.787 0.000 -0.441) 0.902 12.568 ( 0.307 0.000 -0.185) 0.358 12.917 ( -0.303 -0.000 0.020) 0.303 12.989 ( 0.231 0.000 0.221) 0.319 13.073 ( -0.104 -0.000 0.691) 0.699 14.420 ( 0.069 0.000 0.194) 0.206 ======================= Grid point 129 (66/68) ======================= q-point: ( 0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( -2.532 -5.102 -2.088) 6.066 0.821 ( 0.871 -2.252 -0.308) 2.434 0.873 ( 2.263 1.496 -3.075) 4.101 0.895 ( -1.346 -0.967 -0.488) 1.727 0.955 ( -0.395 -2.645 0.576) 2.735 0.976 ( -1.824 0.727 -2.835) 3.449 1.023 ( -0.803 -3.287 -0.998) 3.528 1.050 ( 0.203 -0.864 0.370) 0.961 1.143 ( -0.335 -0.672 0.269) 0.798 1.152 ( 0.009 -1.182 -0.681) 1.364 1.206 ( -2.711 -2.389 0.433) 3.639 1.263 ( 0.193 2.624 -0.112) 2.633 1.381 ( 1.066 2.422 2.379) 3.558 1.423 ( -0.915 -0.841 0.082) 1.245 1.496 ( 1.745 -0.068 -1.707) 2.442 1.515 ( -1.345 -0.349 -0.547) 1.494 1.571 ( 1.120 1.603 2.191) 2.937 1.618 ( 0.581 1.050 0.518) 1.307 1.652 ( -0.663 -4.249 0.575) 4.338 1.677 ( 1.126 1.677 0.200) 2.030 1.746 ( -0.529 -1.015 0.429) 1.222 1.786 ( -0.622 1.018 -1.523) 1.935 1.831 ( 1.314 1.069 -0.417) 1.744 1.855 ( -0.235 -0.713 0.578) 0.947 1.867 ( -0.518 -0.510 -0.364) 0.813 1.889 ( 1.283 -1.055 0.207) 1.674 1.936 ( -2.850 0.984 1.219) 3.253 2.001 ( 2.504 3.586 -0.376) 4.389 2.006 ( -1.323 -1.545 -0.008) 2.034 2.063 ( -0.438 2.974 2.920) 4.191 2.104 ( 0.248 0.071 1.049) 1.081 2.147 ( 1.243 -4.167 -3.444) 5.547 2.193 ( -3.264 -0.714 0.437) 3.369 2.290 ( 0.230 1.303 0.317) 1.361 2.350 ( 1.508 -0.010 -0.854) 1.733 2.373 ( 1.032 -0.250 -1.542) 1.872 2.452 ( 0.249 0.954 0.495) 1.103 2.533 ( 2.155 0.633 1.372) 2.632 2.580 ( 0.242 1.997 2.487) 3.199 2.614 ( 0.981 0.973 -1.110) 1.773 2.629 ( 0.572 -0.562 0.206) 0.828 2.741 ( 0.357 -0.379 0.460) 0.694 2.750 ( 1.179 1.241 -1.343) 2.175 2.779 ( -0.085 0.342 -0.638) 0.729 3.446 ( -1.794 1.665 1.544) 2.894 4.937 ( 0.099 0.160 -0.205) 0.277 5.039 ( -0.289 -0.386 0.781) 0.918 5.314 ( 0.149 -1.653 -0.126) 1.664 5.491 ( -1.236 -0.342 -0.611) 1.421 5.659 ( 0.710 0.491 0.062) 0.865 6.330 ( 0.758 -0.313 0.067) 0.822 6.557 ( -0.530 1.525 0.312) 1.644 8.789 ( 0.035 -3.409 0.291) 3.421 8.890 ( -1.950 -0.443 -3.024) 3.625 9.015 ( 0.570 -1.304 0.340) 1.464 9.175 ( 0.263 0.921 -0.679) 1.174 9.913 ( 0.441 2.927 0.949) 3.108 10.151 ( 3.179 5.261 5.447) 8.213 10.250 ( -1.211 0.064 -1.275) 1.760 10.489 ( -1.534 -4.685 -2.866) 5.702 11.183 ( -0.003 0.103 -0.240) 0.261 11.287 ( 0.213 -0.803 0.040) 0.832 12.114 ( -0.755 -0.265 0.170) 0.818 12.218 ( 0.508 0.103 -0.216) 0.562 12.571 ( 0.180 0.038 -0.083) 0.202 12.915 ( -0.151 -0.119 0.016) 0.193 12.989 ( 0.091 0.281 0.091) 0.309 13.073 ( -0.065 0.076 0.334) 0.349 14.420 ( 0.032 0.112 0.096) 0.151 ======================= Grid point 130 (67/68) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 0.000 -7.451 0.000) 7.451 0.854 ( 0.000 0.995 0.000) 0.995 0.870 ( -0.000 -3.205 0.000) 3.205 0.946 ( -0.000 -1.560 -0.000) 1.560 0.971 ( 0.000 -5.110 0.000) 5.110 1.002 ( -0.000 -3.740 0.000) 3.740 1.040 ( -0.000 1.225 0.000) 1.225 1.065 ( 0.000 -2.419 -0.000) 2.419 1.144 ( 0.000 2.234 0.000) 2.234 1.176 ( -0.000 -1.041 0.000) 1.041 1.221 ( -0.000 1.636 0.000) 1.636 1.232 ( -0.000 -3.656 0.000) 3.656 1.325 ( -0.000 4.567 0.000) 4.567 1.453 ( -0.000 -3.027 0.000) 3.027 1.514 ( 0.000 -1.059 0.000) 1.059 1.520 ( -0.000 -0.972 0.000) 0.972 1.547 ( -0.000 2.786 0.000) 2.786 1.594 ( 0.000 3.446 0.000) 3.446 1.660 ( -0.000 0.067 0.000) 0.067 1.707 ( -0.000 -2.753 0.000) 2.753 1.767 ( 0.000 0.312 -0.000) 0.312 1.767 ( -0.000 -1.460 0.000) 1.460 1.824 ( 0.000 0.548 0.000) 0.548 1.835 ( 0.000 3.828 0.000) 3.828 1.883 ( -0.000 1.347 -0.000) 1.347 1.884 ( 0.000 -2.023 0.000) 2.023 1.945 ( 0.000 -3.023 0.000) 3.023 1.980 ( 0.000 1.188 0.000) 1.188 2.012 ( -0.000 1.408 0.000) 1.408 2.028 ( 0.000 -0.817 0.000) 0.817 2.112 ( 0.000 -0.609 0.000) 0.609 2.179 ( 0.000 -0.675 0.000) 0.675 2.210 ( -0.000 -0.460 -0.000) 0.460 2.281 ( 0.000 -1.170 0.000) 1.170 2.347 ( -0.000 0.698 0.000) 0.698 2.375 ( 0.000 0.093 0.000) 0.093 2.441 ( 0.000 1.055 0.000) 1.055 2.542 ( -0.000 1.093 0.000) 1.093 2.548 ( 0.000 2.182 0.000) 2.182 2.593 ( -0.000 1.234 0.000) 1.234 2.617 ( -0.000 2.919 0.000) 2.919 2.723 ( -0.000 2.059 0.000) 2.059 2.766 ( 0.000 -1.443 0.000) 1.443 2.774 ( -0.000 0.018 0.000) 0.018 3.390 ( 0.000 4.154 0.000) 4.154 4.933 ( 0.000 0.323 0.000) 0.323 5.051 ( 0.000 -1.339 0.000) 1.339 5.341 ( -0.000 -1.489 0.000) 1.489 5.496 ( -0.000 -1.333 0.000) 1.333 5.652 ( -0.000 0.891 0.000) 0.891 6.333 ( -0.000 0.685 0.000) 0.685 6.531 ( 0.000 1.050 0.000) 1.050 8.854 ( -0.000 -4.024 0.000) 4.024 8.882 ( -0.000 -0.858 -0.000) 0.858 9.051 ( -0.000 -2.434 0.000) 2.434 9.159 ( 0.000 0.747 0.000) 0.747 9.847 ( 0.000 5.601 0.000) 5.601 10.092 ( -0.000 5.315 0.000) 5.315 10.260 ( 0.000 -2.405 0.000) 2.405 10.538 ( -0.000 -2.873 0.000) 2.873 11.183 ( 0.000 -0.108 0.000) 0.108 11.299 ( -0.000 -0.477 0.000) 0.477 12.117 ( -0.000 -0.684 0.000) 0.684 12.219 ( -0.000 0.133 0.000) 0.133 12.571 ( -0.000 0.124 0.000) 0.124 12.917 ( -0.000 -0.262 0.000) 0.262 12.984 ( -0.000 0.441 0.000) 0.441 13.071 ( -0.000 0.109 0.000) 0.109 14.418 ( -0.000 0.160 0.000) 0.160 ======================= Grid point 137 (68/68) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 8.58e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 0.000 0.000 -0.000) 0.000 0.804 ( 0.000 0.000 -0.000) 0.000 0.876 ( 0.000 0.000 0.000) 0.000 0.918 ( 0.000 0.000 0.000) 0.000 0.926 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 -0.000) 0.000 0.978 ( 0.000 0.000 -0.000) 0.000 1.050 ( 0.000 0.000 -0.000) 0.000 1.130 ( 0.000 0.000 -0.000) 0.000 1.139 ( 0.000 0.000 -0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.286 ( 0.000 0.000 -0.000) 0.000 1.409 ( 0.000 0.000 -0.000) 0.000 1.414 ( 0.000 0.000 -0.000) 0.000 1.496 ( 0.000 0.000 -0.000) 0.000 1.522 ( 0.000 0.000 -0.000) 0.000 1.577 ( 0.000 0.000 -0.000) 0.000 1.616 ( 0.000 0.000 -0.000) 0.000 1.628 ( 0.000 0.000 -0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 -0.000) 0.000 1.789 ( 0.000 0.000 -0.000) 0.000 1.834 ( 0.000 0.000 -0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.884 ( 0.000 0.000 -0.000) 0.000 1.943 ( 0.000 0.000 -0.000) 0.000 1.977 ( 0.000 0.000 -0.000) 0.000 2.086 ( 0.000 0.000 -0.000) 0.000 2.092 ( 0.000 0.000 -0.000) 0.000 2.105 ( 0.000 0.000 -0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.126 ( -0.000 -0.000 -0.000) 0.000 2.306 ( 0.000 0.000 -0.000) 0.000 2.365 ( 0.000 0.000 -0.000) 0.000 2.378 ( 0.000 0.000 -0.000) 0.000 2.459 ( 0.000 0.000 -0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.605 ( 0.000 0.000 -0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 -0.000) 0.000 2.730 ( 0.000 0.000 -0.000) 0.000 2.766 ( 0.000 0.000 -0.000) 0.000 2.793 ( 0.000 0.000 -0.000) 0.000 3.446 ( 0.000 0.000 -0.000) 0.000 4.938 ( 0.000 0.000 -0.000) 0.000 5.035 ( 0.000 0.000 -0.000) 0.000 5.301 ( 0.000 0.000 -0.000) 0.000 5.479 ( 0.000 0.000 -0.000) 0.000 5.667 ( 0.000 0.000 -0.000) 0.000 6.333 ( 0.000 0.000 -0.000) 0.000 6.566 ( 0.000 0.000 0.000) 0.000 8.761 ( 0.000 0.000 -0.000) 0.000 8.870 ( 0.000 0.000 -0.000) 0.000 9.007 ( 0.000 0.000 -0.000) 0.000 9.185 ( 0.000 0.000 0.000) 0.000 9.941 ( 0.000 0.000 0.000) 0.000 10.225 ( 0.000 0.000 -0.000) 0.000 10.261 ( 0.000 0.000 -0.000) 0.000 10.414 ( 0.000 0.000 -0.000) 0.000 11.183 ( 0.000 0.000 0.000) 0.000 11.282 ( 0.000 0.000 -0.000) 0.000 12.107 ( 0.000 0.000 -0.000) 0.000 12.222 ( 0.000 0.000 -0.000) 0.000 12.572 ( 0.000 0.000 -0.000) 0.000 12.913 ( 0.000 0.000 -0.000) 0.000 12.992 ( 0.000 0.000 -0.000) 0.000 13.073 ( 0.000 0.000 -0.000) 0.000 14.421 ( 0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/14904 10.0 37.358 35.161 37.506 -0.000 2.923 0.000 3/14904 20.0 6.390 6.425 6.517 -0.000 0.870 0.000 3/14904 30.0 2.987 3.082 3.137 -0.000 0.453 0.000 3/14904 40.0 1.956 2.051 2.113 -0.000 0.311 0.000 3/14904 50.0 1.475 1.566 1.642 -0.000 0.239 0.000 3/14904 60.0 1.196 1.282 1.372 -0.000 0.195 0.000 3/14904 70.0 1.012 1.093 1.195 -0.000 0.165 0.000 3/14904 80.0 0.881 0.957 1.066 -0.000 0.144 0.000 3/14904 90.0 0.783 0.854 0.967 -0.000 0.129 0.000 3/14904 100.0 0.706 0.773 0.887 -0.000 0.117 0.000 3/14904 110.0 0.644 0.707 0.820 -0.000 0.108 0.000 3/14904 120.0 0.592 0.653 0.763 -0.000 0.100 0.000 3/14904 130.0 0.549 0.606 0.714 -0.000 0.094 0.000 3/14904 140.0 0.512 0.566 0.671 -0.000 0.088 0.000 3/14904 150.0 0.480 0.531 0.632 -0.000 0.083 0.000 3/14904 160.0 0.451 0.500 0.598 -0.000 0.079 0.000 3/14904 170.0 0.426 0.473 0.568 -0.000 0.075 0.000 3/14904 180.0 0.404 0.448 0.540 -0.000 0.072 0.000 3/14904 190.0 0.384 0.426 0.515 -0.000 0.069 0.000 3/14904 200.0 0.366 0.406 0.492 -0.000 0.066 0.000 3/14904 210.0 0.349 0.388 0.470 -0.000 0.063 0.000 3/14904 220.0 0.334 0.371 0.451 -0.000 0.061 0.000 3/14904 230.0 0.320 0.356 0.433 -0.000 0.058 0.000 3/14904 240.0 0.307 0.342 0.416 -0.000 0.056 0.000 3/14904 250.0 0.295 0.329 0.401 -0.000 0.054 0.000 3/14904 260.0 0.284 0.317 0.387 -0.000 0.052 0.000 3/14904 270.0 0.274 0.306 0.373 -0.000 0.051 0.000 3/14904 280.0 0.265 0.295 0.361 -0.000 0.049 0.000 3/14904 290.0 0.256 0.285 0.349 -0.000 0.048 0.000 3/14904 300.0 0.248 0.276 0.338 -0.000 0.046 0.000 3/14904 310.0 0.240 0.268 0.328 -0.000 0.045 0.000 3/14904 320.0 0.233 0.260 0.318 -0.000 0.044 0.000 3/14904 330.0 0.226 0.252 0.309 -0.000 0.042 0.000 3/14904 340.0 0.219 0.245 0.300 -0.000 0.041 0.000 3/14904 350.0 0.213 0.238 0.292 -0.000 0.040 0.000 3/14904 360.0 0.207 0.232 0.284 -0.000 0.039 0.000 3/14904 370.0 0.202 0.225 0.277 -0.000 0.038 0.000 3/14904 380.0 0.197 0.220 0.270 -0.000 0.037 0.000 3/14904 390.0 0.192 0.214 0.263 -0.000 0.036 0.000 3/14904 400.0 0.187 0.209 0.257 -0.000 0.035 0.000 3/14904 410.0 0.183 0.204 0.251 -0.000 0.035 0.000 3/14904 420.0 0.178 0.199 0.245 -0.000 0.034 0.000 3/14904 430.0 0.174 0.195 0.240 -0.000 0.033 0.000 3/14904 440.0 0.170 0.190 0.234 -0.000 0.032 0.000 3/14904 450.0 0.167 0.186 0.229 -0.000 0.032 0.000 3/14904 460.0 0.163 0.182 0.224 -0.000 0.031 0.000 3/14904 470.0 0.160 0.178 0.220 -0.000 0.030 0.000 3/14904 480.0 0.156 0.175 0.215 -0.000 0.030 0.000 3/14904 490.0 0.153 0.171 0.211 -0.000 0.029 0.000 3/14904 500.0 0.150 0.168 0.207 -0.000 0.029 0.000 3/14904 510.0 0.147 0.165 0.203 -0.000 0.028 0.000 3/14904 520.0 0.145 0.161 0.199 -0.000 0.028 0.000 3/14904 530.0 0.142 0.158 0.195 -0.000 0.027 0.000 3/14904 540.0 0.139 0.156 0.192 -0.000 0.027 0.000 3/14904 550.0 0.137 0.153 0.188 -0.000 0.026 0.000 3/14904 560.0 0.134 0.150 0.185 -0.000 0.026 0.000 3/14904 570.0 0.132 0.147 0.182 -0.000 0.025 0.000 3/14904 580.0 0.130 0.145 0.179 -0.000 0.025 0.000 3/14904 590.0 0.128 0.143 0.176 -0.000 0.024 0.000 3/14904 600.0 0.125 0.140 0.173 -0.000 0.024 0.000 3/14904 610.0 0.123 0.138 0.170 -0.000 0.024 0.000 3/14904 620.0 0.121 0.136 0.167 -0.000 0.023 0.000 3/14904 630.0 0.120 0.134 0.165 -0.000 0.023 0.000 3/14904 640.0 0.118 0.131 0.162 -0.000 0.023 0.000 3/14904 650.0 0.116 0.129 0.160 -0.000 0.022 0.000 3/14904 660.0 0.114 0.128 0.157 -0.000 0.022 0.000 3/14904 670.0 0.112 0.126 0.155 -0.000 0.022 0.000 3/14904 680.0 0.111 0.124 0.153 -0.000 0.021 0.000 3/14904 690.0 0.109 0.122 0.151 -0.000 0.021 0.000 3/14904 700.0 0.108 0.120 0.149 -0.000 0.021 0.000 3/14904 710.0 0.106 0.119 0.147 -0.000 0.020 0.000 3/14904 720.0 0.105 0.117 0.144 -0.000 0.020 0.000 3/14904 730.0 0.103 0.115 0.143 -0.000 0.020 0.000 3/14904 740.0 0.102 0.114 0.141 -0.000 0.020 0.000 3/14904 750.0 0.101 0.112 0.139 -0.000 0.019 0.000 3/14904 760.0 0.099 0.111 0.137 -0.000 0.019 0.000 3/14904 770.0 0.098 0.109 0.135 -0.000 0.019 0.000 3/14904 780.0 0.097 0.108 0.133 -0.000 0.019 0.000 3/14904 790.0 0.096 0.107 0.132 -0.000 0.018 0.000 3/14904 800.0 0.094 0.105 0.130 -0.000 0.018 0.000 3/14904 810.0 0.093 0.104 0.129 -0.000 0.018 0.000 3/14904 820.0 0.092 0.103 0.127 -0.000 0.018 0.000 3/14904 830.0 0.091 0.102 0.126 -0.000 0.017 0.000 3/14904 840.0 0.090 0.100 0.124 -0.000 0.017 0.000 3/14904 850.0 0.089 0.099 0.123 -0.000 0.017 0.000 3/14904 860.0 0.088 0.098 0.121 -0.000 0.017 0.000 3/14904 870.0 0.087 0.097 0.120 -0.000 0.017 0.000 3/14904 880.0 0.086 0.096 0.118 -0.000 0.016 0.000 3/14904 890.0 0.085 0.095 0.117 -0.000 0.016 0.000 3/14904 900.0 0.084 0.094 0.116 -0.000 0.016 0.000 3/14904 910.0 0.083 0.093 0.115 -0.000 0.016 0.000 3/14904 920.0 0.082 0.092 0.113 -0.000 0.016 0.000 3/14904 930.0 0.081 0.091 0.112 -0.000 0.016 0.000 3/14904 940.0 0.080 0.090 0.111 -0.000 0.015 0.000 3/14904 950.0 0.079 0.089 0.110 -0.000 0.015 0.000 3/14904 960.0 0.079 0.088 0.109 -0.000 0.015 0.000 3/14904 970.0 0.078 0.087 0.108 -0.000 0.015 0.000 3/14904 980.0 0.077 0.086 0.106 -0.000 0.015 0.000 3/14904 990.0 0.076 0.085 0.105 -0.000 0.015 0.000 3/14904 1000.0 0.076 0.084 0.104 -0.000 0.015 0.000 3/14904 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:34:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|