----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:13:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_12_12 (92) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.025490220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.025490220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.361574449999999 Atomic positions (fractional): *1 P 0.81998330529604 0.30280860208070 0.05880088596881 30.974 2 P 0.19719139791930 0.31998330529604 0.30880088596881 30.974 3 P 0.80280860208070 0.68001669470396 0.80880088596881 30.974 4 P 0.31998330529604 0.19719139791930 0.69119911403119 30.974 5 P 0.68001669470396 0.80280860208070 0.19119911403119 30.974 6 P 0.18001669470396 0.69719139791930 0.55880088596881 30.974 7 P 0.30280860208070 0.81998330529604 0.94119911403119 30.974 8 P 0.69719139791930 0.18001669470396 0.44119911403119 30.974 *9 P 0.99341221858408 0.98055120977722 0.12592375206102 30.974 10 P 0.51944879022278 0.49341221858408 0.37592375206102 30.974 11 P 0.48055120977722 0.50658778141592 0.87592375206102 30.974 12 P 0.49341221858408 0.51944879022278 0.62407624793898 30.974 13 P 0.50658778141592 0.48055120977722 0.12407624793898 30.974 14 P 0.00658778141592 0.01944879022278 0.62592375206102 30.974 15 P 0.98055120977722 0.99341221858408 0.87407624793898 30.974 16 P 0.01944879022278 0.00658778141592 0.37407624793898 30.974 *17 Zn 0.15409586893123 0.63612564107667 0.05049377491219 65.380 18 Zn 0.86387435892333 0.65409586893123 0.30049377491219 65.380 19 Zn 0.13612564107667 0.34590413106877 0.80049377491219 65.380 20 Zn 0.65409586893123 0.86387435892333 0.69950622508781 65.380 21 Zn 0.34590413106877 0.13612564107667 0.19950622508781 65.380 22 Zn 0.84590413106877 0.36387435892333 0.55049377491219 65.380 23 Zn 0.63612564107667 0.15409586893123 0.94950622508781 65.380 24 Zn 0.36387435892333 0.84590413106877 0.44950622508781 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.025490220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.025490220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.361574449999999 Atomic positions (fractional): *1 P 0.81998330529604 0.30280860208070 0.05880088596881 30.974 > 1 2 P 0.19719139791930 0.31998330529604 0.30880088596881 30.974 > 2 3 P 0.80280860208070 0.68001669470396 0.80880088596881 30.974 > 3 4 P 0.31998330529604 0.19719139791930 0.69119911403119 30.974 > 4 5 P 0.68001669470396 0.80280860208070 0.19119911403119 30.974 > 5 6 P 0.18001669470396 0.69719139791930 0.55880088596881 30.974 > 6 7 P 0.30280860208070 0.81998330529604 0.94119911403119 30.974 > 7 8 P 0.69719139791930 0.18001669470396 0.44119911403119 30.974 > 8 *9 P 0.99341221858408 0.98055120977722 0.12592375206102 30.974 > 9 10 P 0.51944879022278 0.49341221858408 0.37592375206102 30.974 > 10 11 P 0.48055120977722 0.50658778141592 0.87592375206102 30.974 > 11 12 P 0.49341221858408 0.51944879022278 0.62407624793898 30.974 > 12 13 P 0.50658778141592 0.48055120977722 0.12407624793898 30.974 > 13 14 P 0.00658778141592 0.01944879022278 0.62592375206102 30.974 > 14 15 P 0.98055120977722 0.99341221858408 0.87407624793898 30.974 > 15 16 P 0.01944879022278 0.00658778141592 0.37407624793898 30.974 > 16 *17 Zn 0.15409586893123 0.63612564107667 0.05049377491219 65.380 > 17 18 Zn 0.86387435892333 0.65409586893123 0.30049377491219 65.380 > 18 19 Zn 0.13612564107667 0.34590413106877 0.80049377491219 65.380 > 19 20 Zn 0.65409586893123 0.86387435892333 0.69950622508781 65.380 > 20 21 Zn 0.34590413106877 0.13612564107667 0.19950622508781 65.380 > 21 22 Zn 0.84590413106877 0.36387435892333 0.55049377491219 65.380 > 22 23 Zn 0.63612564107667 0.15409586893123 0.94950622508781 65.380 > 23 24 Zn 0.36387435892333 0.84590413106877 0.44950622508781 65.380 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.050980440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.050980440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.361574449999999 Atomic positions (fractional): *1 P 0.40999165264802 0.15140430104035 0.05880088596881 30.974 > 1 2 P 0.90999165264802 0.15140430104035 0.05880088596881 30.974 > 1 3 P 0.40999165264802 0.65140430104035 0.05880088596881 30.974 > 1 4 P 0.90999165264802 0.65140430104035 0.05880088596881 30.974 > 1 5 P 0.09859569895965 0.15999165264802 0.30880088596881 30.974 > 2 6 P 0.59859569895965 0.15999165264802 0.30880088596881 30.974 > 2 7 P 0.09859569895965 0.65999165264802 0.30880088596881 30.974 > 2 8 P 0.59859569895965 0.65999165264802 0.30880088596881 30.974 > 2 9 P 0.40140430104035 0.34000834735198 0.80880088596881 30.974 > 3 10 P 0.90140430104035 0.34000834735198 0.80880088596881 30.974 > 3 11 P 0.40140430104035 0.84000834735198 0.80880088596881 30.974 > 3 12 P 0.90140430104035 0.84000834735198 0.80880088596881 30.974 > 3 13 P 0.15999165264802 0.09859569895965 0.69119911403119 30.974 > 4 14 P 0.65999165264802 0.09859569895965 0.69119911403119 30.974 > 4 15 P 0.15999165264802 0.59859569895965 0.69119911403119 30.974 > 4 16 P 0.65999165264802 0.59859569895965 0.69119911403119 30.974 > 4 17 P 0.34000834735198 0.40140430104035 0.19119911403119 30.974 > 5 18 P 0.84000834735198 0.40140430104035 0.19119911403119 30.974 > 5 19 P 0.34000834735198 0.90140430104035 0.19119911403119 30.974 > 5 20 P 0.84000834735198 0.90140430104035 0.19119911403119 30.974 > 5 21 P 0.09000834735198 0.34859569895965 0.55880088596881 30.974 > 6 22 P 0.59000834735198 0.34859569895965 0.55880088596881 30.974 > 6 23 P 0.09000834735198 0.84859569895965 0.55880088596881 30.974 > 6 24 P 0.59000834735198 0.84859569895965 0.55880088596881 30.974 > 6 25 P 0.15140430104035 0.40999165264802 0.94119911403119 30.974 > 7 26 P 0.65140430104035 0.40999165264802 0.94119911403119 30.974 > 7 27 P 0.15140430104035 0.90999165264802 0.94119911403119 30.974 > 7 28 P 0.65140430104035 0.90999165264802 0.94119911403119 30.974 > 7 29 P 0.34859569895965 0.09000834735198 0.44119911403119 30.974 > 8 30 P 0.84859569895965 0.09000834735198 0.44119911403119 30.974 > 8 31 P 0.34859569895965 0.59000834735198 0.44119911403119 30.974 > 8 32 P 0.84859569895965 0.59000834735198 0.44119911403119 30.974 > 8 *33 P 0.49670610929204 0.49027560488861 0.12592375206102 30.974 > 9 34 P 0.99670610929204 0.49027560488861 0.12592375206102 30.974 > 9 35 P 0.49670610929204 0.99027560488861 0.12592375206102 30.974 > 9 36 P 0.99670610929204 0.99027560488861 0.12592375206102 30.974 > 9 37 P 0.25972439511139 0.24670610929204 0.37592375206102 30.974 > 10 38 P 0.75972439511139 0.24670610929204 0.37592375206102 30.974 > 10 39 P 0.25972439511139 0.74670610929204 0.37592375206102 30.974 > 10 40 P 0.75972439511139 0.74670610929204 0.37592375206102 30.974 > 10 41 P 0.24027560488861 0.25329389070796 0.87592375206102 30.974 > 11 42 P 0.74027560488861 0.25329389070796 0.87592375206102 30.974 > 11 43 P 0.24027560488861 0.75329389070796 0.87592375206102 30.974 > 11 44 P 0.74027560488861 0.75329389070796 0.87592375206102 30.974 > 11 45 P 0.24670610929204 0.25972439511139 0.62407624793898 30.974 > 12 46 P 0.74670610929204 0.25972439511139 0.62407624793898 30.974 > 12 47 P 0.24670610929204 0.75972439511139 0.62407624793898 30.974 > 12 48 P 0.74670610929204 0.75972439511139 0.62407624793898 30.974 > 12 49 P 0.25329389070796 0.24027560488861 0.12407624793898 30.974 > 13 50 P 0.75329389070796 0.24027560488861 0.12407624793898 30.974 > 13 51 P 0.25329389070796 0.74027560488861 0.12407624793898 30.974 > 13 52 P 0.75329389070796 0.74027560488861 0.12407624793898 30.974 > 13 53 P 0.00329389070796 0.00972439511139 0.62592375206102 30.974 > 14 54 P 0.50329389070796 0.00972439511139 0.62592375206102 30.974 > 14 55 P 0.00329389070796 0.50972439511139 0.62592375206102 30.974 > 14 56 P 0.50329389070796 0.50972439511139 0.62592375206102 30.974 > 14 57 P 0.49027560488861 0.49670610929204 0.87407624793898 30.974 > 15 58 P 0.99027560488861 0.49670610929204 0.87407624793898 30.974 > 15 59 P 0.49027560488861 0.99670610929204 0.87407624793898 30.974 > 15 60 P 0.99027560488861 0.99670610929204 0.87407624793898 30.974 > 15 61 P 0.00972439511139 0.00329389070796 0.37407624793898 30.974 > 16 62 P 0.50972439511139 0.00329389070796 0.37407624793898 30.974 > 16 63 P 0.00972439511139 0.50329389070796 0.37407624793898 30.974 > 16 64 P 0.50972439511139 0.50329389070796 0.37407624793898 30.974 > 16 *65 Zn 0.07704793446561 0.31806282053834 0.05049377491219 65.380 > 17 66 Zn 0.57704793446561 0.31806282053834 0.05049377491219 65.380 > 17 67 Zn 0.07704793446561 0.81806282053834 0.05049377491219 65.380 > 17 68 Zn 0.57704793446561 0.81806282053834 0.05049377491219 65.380 > 17 69 Zn 0.43193717946166 0.32704793446561 0.30049377491219 65.380 > 18 70 Zn 0.93193717946166 0.32704793446561 0.30049377491219 65.380 > 18 71 Zn 0.43193717946166 0.82704793446561 0.30049377491219 65.380 > 18 72 Zn 0.93193717946166 0.82704793446561 0.30049377491219 65.380 > 18 73 Zn 0.06806282053834 0.17295206553439 0.80049377491219 65.380 > 19 74 Zn 0.56806282053834 0.17295206553439 0.80049377491219 65.380 > 19 75 Zn 0.06806282053834 0.67295206553439 0.80049377491219 65.380 > 19 76 Zn 0.56806282053834 0.67295206553439 0.80049377491219 65.380 > 19 77 Zn 0.32704793446561 0.43193717946166 0.69950622508781 65.380 > 20 78 Zn 0.82704793446561 0.43193717946166 0.69950622508781 65.380 > 20 79 Zn 0.32704793446561 0.93193717946166 0.69950622508781 65.380 > 20 80 Zn 0.82704793446561 0.93193717946166 0.69950622508781 65.380 > 20 81 Zn 0.17295206553439 0.06806282053834 0.19950622508781 65.380 > 21 82 Zn 0.67295206553439 0.06806282053834 0.19950622508781 65.380 > 21 83 Zn 0.17295206553439 0.56806282053834 0.19950622508781 65.380 > 21 84 Zn 0.67295206553439 0.56806282053834 0.19950622508781 65.380 > 21 85 Zn 0.42295206553439 0.18193717946166 0.55049377491219 65.380 > 22 86 Zn 0.92295206553439 0.18193717946166 0.55049377491219 65.380 > 22 87 Zn 0.42295206553439 0.68193717946166 0.55049377491219 65.380 > 22 88 Zn 0.92295206553439 0.68193717946166 0.55049377491219 65.380 > 22 89 Zn 0.31806282053834 0.07704793446561 0.94950622508781 65.380 > 23 90 Zn 0.81806282053834 0.07704793446561 0.94950622508781 65.380 > 23 91 Zn 0.31806282053834 0.57704793446561 0.94950622508781 65.380 > 23 92 Zn 0.81806282053834 0.57704793446561 0.94950622508781 65.380 > 23 93 Zn 0.18193717946166 0.42295206553439 0.44950622508781 65.380 > 24 94 Zn 0.68193717946166 0.42295206553439 0.44950622508781 65.380 > 24 95 Zn 0.18193717946166 0.92295206553439 0.44950622508781 65.380 > 24 96 Zn 0.68193717946166 0.92295206553439 0.44950622508781 65.380 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.8160533 0.0000000 0.0000000 0.0000000 10.8160533 0.0000000 0.0000000 0.0000000 10.2632778 -------------------------- Born effective charges -------------------------- 1 P -0.5700800 -0.5442301 -0.2365086 -0.4788112 -0.5044236 -0.2002189 0.1073407 0.0536389 -0.6059621 2 P -0.5044236 0.4788112 0.2002189 0.5442301 -0.5700800 -0.2365086 -0.0536389 0.1073407 -0.6059621 3 P -0.5044236 0.4788112 -0.2002189 0.5442301 -0.5700800 0.2365086 0.0536389 -0.1073407 -0.6059621 4 P -0.5700800 0.5442301 0.2365086 0.4788112 -0.5044236 -0.2002189 -0.1073407 0.0536389 -0.6059621 5 P -0.5700800 0.5442301 -0.2365086 0.4788112 -0.5044236 0.2002189 0.1073407 -0.0536389 -0.6059621 6 P -0.5700800 -0.5442301 0.2365086 -0.4788112 -0.5044236 0.2002189 -0.1073407 -0.0536389 -0.6059621 7 P -0.5044236 -0.4788112 0.2002189 -0.5442301 -0.5700800 0.2365086 -0.0536389 -0.1073407 -0.6059621 8 P -0.5044236 -0.4788112 -0.2002189 -0.5442301 -0.5700800 -0.2365086 0.0536389 0.1073407 -0.6059621 9 P -0.9011980 0.2553338 0.0602862 -0.0249985 -0.6069166 -0.2723740 -0.2894190 -0.3363260 -0.8504183 10 P -0.6069166 0.0249985 0.2723740 -0.2553338 -0.9011980 0.0602862 0.3363260 -0.2894190 -0.8504183 11 P -0.6069166 0.0249985 -0.2723740 -0.2553338 -0.9011980 -0.0602862 -0.3363260 0.2894190 -0.8504183 12 P -0.9011980 -0.2553338 -0.0602862 0.0249985 -0.6069166 -0.2723740 0.2894190 -0.3363260 -0.8504183 13 P -0.9011980 -0.2553338 0.0602862 0.0249985 -0.6069166 0.2723740 -0.2894190 0.3363260 -0.8504183 14 P -0.9011980 0.2553338 -0.0602862 -0.0249985 -0.6069166 0.2723740 0.2894190 0.3363260 -0.8504183 15 P -0.6069166 -0.0249985 0.2723740 0.2553338 -0.9011980 -0.0602862 0.3363260 0.2894190 -0.8504183 16 P -0.6069166 -0.0249985 -0.2723740 0.2553338 -0.9011980 0.0602862 -0.3363260 -0.2894190 -0.8504183 17 Zn 1.4887285 0.0123297 -0.1839771 0.1441948 1.0938896 -0.0795338 -0.2000892 -0.3325842 1.4563804 18 Zn 1.0938896 -0.1441948 0.0795338 -0.0123297 1.4887285 -0.1839771 0.3325842 -0.2000892 1.4563804 19 Zn 1.0938896 -0.1441948 -0.0795338 -0.0123297 1.4887285 0.1839771 -0.3325842 0.2000892 1.4563804 20 Zn 1.4887285 -0.0123297 0.1839771 -0.1441948 1.0938896 -0.0795338 0.2000892 -0.3325842 1.4563804 21 Zn 1.4887285 -0.0123297 -0.1839771 -0.1441948 1.0938896 0.0795338 -0.2000892 0.3325842 1.4563804 22 Zn 1.4887285 0.0123297 0.1839771 0.1441948 1.0938896 0.0795338 0.2000892 0.3325842 1.4563804 23 Zn 1.0938896 0.1441948 0.0795338 0.0123297 1.4887285 0.1839771 0.3325842 0.2000892 1.4563804 24 Zn 1.0938896 0.1441948 -0.0795338 0.0123297 1.4887285 -0.1839771 -0.3325842 -0.2000892 1.4563804 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1350 Number of blocks in projector: 1350 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 64 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 300 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1350, 1323), data: False |-- (162, 159), data: True |-- (300, 294), data: True |-- (312, 306), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 24), data: (576, 36) @ (36, 24) |-- (76, 64), data: True |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 400 - Time: 1.483 Solver_block: 200 / 400 - Time: 1.516 Solver_block: 300 / 400 - Time: 1.511 Solver_block: 400 / 400 - Time: 1.521 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.060 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1350 Number of blocks in projector: 1350 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 238 eigenvectors found. (2) Block: 576 / 576 (2) 64 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 300 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 162 Use standard eigh solver. Tree of FC basis block matrices: - (1350, 1323), data: False |-- (162, 159), data: True |-- (300, 294), data: True |-- (312, 306), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 24), data: (576, 36) @ (36, 24) |-- (76, 64), data: True |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:13:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:13:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_12_12 (92) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.025490220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.025490220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.361574449999999 Atomic positions (fractional): 1 P 0.81998330529604 0.30280860208070 0.05880088596881 30.974 2 P 0.19719139791930 0.31998330529604 0.30880088596881 30.974 3 P 0.80280860208070 0.68001669470396 0.80880088596881 30.974 4 P 0.31998330529604 0.19719139791930 0.69119911403119 30.974 5 P 0.68001669470396 0.80280860208070 0.19119911403119 30.974 6 P 0.18001669470396 0.69719139791930 0.55880088596881 30.974 7 P 0.30280860208070 0.81998330529604 0.94119911403119 30.974 8 P 0.69719139791930 0.18001669470396 0.44119911403119 30.974 9 P 0.99341221858408 0.98055120977722 0.12592375206102 30.974 10 P 0.51944879022278 0.49341221858408 0.37592375206102 30.974 11 P 0.48055120977722 0.50658778141592 0.87592375206102 30.974 12 P 0.49341221858408 0.51944879022278 0.62407624793898 30.974 13 P 0.50658778141592 0.48055120977722 0.12407624793898 30.974 14 P 0.00658778141592 0.01944879022278 0.62592375206102 30.974 15 P 0.98055120977722 0.99341221858408 0.87407624793898 30.974 16 P 0.01944879022278 0.00658778141592 0.37407624793898 30.974 17 Zn 0.15409586893123 0.63612564107667 0.05049377491219 65.380 18 Zn 0.86387435892333 0.65409586893123 0.30049377491219 65.380 19 Zn 0.13612564107667 0.34590413106877 0.80049377491219 65.380 20 Zn 0.65409586893123 0.86387435892333 0.69950622508781 65.380 21 Zn 0.34590413106877 0.13612564107667 0.19950622508781 65.380 22 Zn 0.84590413106877 0.36387435892333 0.55049377491219 65.380 23 Zn 0.63612564107667 0.15409586893123 0.94950622508781 65.380 24 Zn 0.36387435892333 0.84590413106877 0.44950622508781 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.050980440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.050980440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.361574449999999 Atomic positions (fractional): 1 P 0.40999165264802 0.15140430104035 0.05880088596881 30.974 > 1 2 P 0.90999165264802 0.15140430104035 0.05880088596881 30.974 > 1 3 P 0.40999165264802 0.65140430104035 0.05880088596881 30.974 > 1 4 P 0.90999165264802 0.65140430104035 0.05880088596881 30.974 > 1 5 P 0.09859569895965 0.15999165264802 0.30880088596881 30.974 > 5 6 P 0.59859569895965 0.15999165264802 0.30880088596881 30.974 > 5 7 P 0.09859569895965 0.65999165264802 0.30880088596881 30.974 > 5 8 P 0.59859569895965 0.65999165264802 0.30880088596881 30.974 > 5 9 P 0.40140430104035 0.34000834735198 0.80880088596881 30.974 > 9 10 P 0.90140430104035 0.34000834735198 0.80880088596881 30.974 > 9 11 P 0.40140430104035 0.84000834735198 0.80880088596881 30.974 > 9 12 P 0.90140430104035 0.84000834735198 0.80880088596881 30.974 > 9 13 P 0.15999165264802 0.09859569895965 0.69119911403119 30.974 > 13 14 P 0.65999165264802 0.09859569895965 0.69119911403119 30.974 > 13 15 P 0.15999165264802 0.59859569895965 0.69119911403119 30.974 > 13 16 P 0.65999165264802 0.59859569895965 0.69119911403119 30.974 > 13 17 P 0.34000834735198 0.40140430104035 0.19119911403119 30.974 > 17 18 P 0.84000834735198 0.40140430104035 0.19119911403119 30.974 > 17 19 P 0.34000834735198 0.90140430104035 0.19119911403119 30.974 > 17 20 P 0.84000834735198 0.90140430104035 0.19119911403119 30.974 > 17 21 P 0.09000834735198 0.34859569895965 0.55880088596881 30.974 > 21 22 P 0.59000834735198 0.34859569895965 0.55880088596881 30.974 > 21 23 P 0.09000834735198 0.84859569895965 0.55880088596881 30.974 > 21 24 P 0.59000834735198 0.84859569895965 0.55880088596881 30.974 > 21 25 P 0.15140430104035 0.40999165264802 0.94119911403119 30.974 > 25 26 P 0.65140430104035 0.40999165264802 0.94119911403119 30.974 > 25 27 P 0.15140430104035 0.90999165264802 0.94119911403119 30.974 > 25 28 P 0.65140430104035 0.90999165264802 0.94119911403119 30.974 > 25 29 P 0.34859569895965 0.09000834735198 0.44119911403119 30.974 > 29 30 P 0.84859569895965 0.09000834735198 0.44119911403119 30.974 > 29 31 P 0.34859569895965 0.59000834735198 0.44119911403119 30.974 > 29 32 P 0.84859569895965 0.59000834735198 0.44119911403119 30.974 > 29 33 P 0.49670610929204 0.49027560488861 0.12592375206102 30.974 > 33 34 P 0.99670610929204 0.49027560488861 0.12592375206102 30.974 > 33 35 P 0.49670610929204 0.99027560488861 0.12592375206102 30.974 > 33 36 P 0.99670610929204 0.99027560488861 0.12592375206102 30.974 > 33 37 P 0.25972439511139 0.24670610929204 0.37592375206102 30.974 > 37 38 P 0.75972439511139 0.24670610929204 0.37592375206102 30.974 > 37 39 P 0.25972439511139 0.74670610929204 0.37592375206102 30.974 > 37 40 P 0.75972439511139 0.74670610929204 0.37592375206102 30.974 > 37 41 P 0.24027560488861 0.25329389070796 0.87592375206102 30.974 > 41 42 P 0.74027560488861 0.25329389070796 0.87592375206102 30.974 > 41 43 P 0.24027560488861 0.75329389070796 0.87592375206102 30.974 > 41 44 P 0.74027560488861 0.75329389070796 0.87592375206102 30.974 > 41 45 P 0.24670610929204 0.25972439511139 0.62407624793898 30.974 > 45 46 P 0.74670610929204 0.25972439511139 0.62407624793898 30.974 > 45 47 P 0.24670610929204 0.75972439511139 0.62407624793898 30.974 > 45 48 P 0.74670610929204 0.75972439511139 0.62407624793898 30.974 > 45 49 P 0.25329389070796 0.24027560488861 0.12407624793898 30.974 > 49 50 P 0.75329389070796 0.24027560488861 0.12407624793898 30.974 > 49 51 P 0.25329389070796 0.74027560488861 0.12407624793898 30.974 > 49 52 P 0.75329389070796 0.74027560488861 0.12407624793898 30.974 > 49 53 P 0.00329389070796 0.00972439511139 0.62592375206102 30.974 > 53 54 P 0.50329389070796 0.00972439511139 0.62592375206102 30.974 > 53 55 P 0.00329389070796 0.50972439511139 0.62592375206102 30.974 > 53 56 P 0.50329389070796 0.50972439511139 0.62592375206102 30.974 > 53 57 P 0.49027560488861 0.49670610929204 0.87407624793898 30.974 > 57 58 P 0.99027560488861 0.49670610929204 0.87407624793898 30.974 > 57 59 P 0.49027560488861 0.99670610929204 0.87407624793898 30.974 > 57 60 P 0.99027560488861 0.99670610929204 0.87407624793898 30.974 > 57 61 P 0.00972439511139 0.00329389070796 0.37407624793898 30.974 > 61 62 P 0.50972439511139 0.00329389070796 0.37407624793898 30.974 > 61 63 P 0.00972439511139 0.50329389070796 0.37407624793898 30.974 > 61 64 P 0.50972439511139 0.50329389070796 0.37407624793898 30.974 > 61 65 Zn 0.07704793446561 0.31806282053834 0.05049377491219 65.380 > 65 66 Zn 0.57704793446561 0.31806282053834 0.05049377491219 65.380 > 65 67 Zn 0.07704793446561 0.81806282053834 0.05049377491219 65.380 > 65 68 Zn 0.57704793446561 0.81806282053834 0.05049377491219 65.380 > 65 69 Zn 0.43193717946166 0.32704793446561 0.30049377491219 65.380 > 69 70 Zn 0.93193717946166 0.32704793446561 0.30049377491219 65.380 > 69 71 Zn 0.43193717946166 0.82704793446561 0.30049377491219 65.380 > 69 72 Zn 0.93193717946166 0.82704793446561 0.30049377491219 65.380 > 69 73 Zn 0.06806282053834 0.17295206553439 0.80049377491219 65.380 > 73 74 Zn 0.56806282053834 0.17295206553439 0.80049377491219 65.380 > 73 75 Zn 0.06806282053834 0.67295206553439 0.80049377491219 65.380 > 73 76 Zn 0.56806282053834 0.67295206553439 0.80049377491219 65.380 > 73 77 Zn 0.32704793446561 0.43193717946166 0.69950622508781 65.380 > 77 78 Zn 0.82704793446561 0.43193717946166 0.69950622508781 65.380 > 77 79 Zn 0.32704793446561 0.93193717946166 0.69950622508781 65.380 > 77 80 Zn 0.82704793446561 0.93193717946166 0.69950622508781 65.380 > 77 81 Zn 0.17295206553439 0.06806282053834 0.19950622508781 65.380 > 81 82 Zn 0.67295206553439 0.06806282053834 0.19950622508781 65.380 > 81 83 Zn 0.17295206553439 0.56806282053834 0.19950622508781 65.380 > 81 84 Zn 0.67295206553439 0.56806282053834 0.19950622508781 65.380 > 81 85 Zn 0.42295206553439 0.18193717946166 0.55049377491219 65.380 > 85 86 Zn 0.92295206553439 0.18193717946166 0.55049377491219 65.380 > 85 87 Zn 0.42295206553439 0.68193717946166 0.55049377491219 65.380 > 85 88 Zn 0.92295206553439 0.68193717946166 0.55049377491219 65.380 > 85 89 Zn 0.31806282053834 0.07704793446561 0.94950622508781 65.380 > 89 90 Zn 0.81806282053834 0.07704793446561 0.94950622508781 65.380 > 89 91 Zn 0.31806282053834 0.57704793446561 0.94950622508781 65.380 > 89 92 Zn 0.81806282053834 0.57704793446561 0.94950622508781 65.380 > 89 93 Zn 0.18193717946166 0.42295206553439 0.44950622508781 65.380 > 93 94 Zn 0.68193717946166 0.42295206553439 0.44950622508781 65.380 > 93 95 Zn 0.18193717946166 0.92295206553439 0.44950622508781 65.380 > 93 96 Zn 0.68193717946166 0.92295206553439 0.44950622508781 65.380 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.8160533 0.0000000 0.0000000 0.0000000 10.8160533 0.0000000 0.0000000 0.0000000 10.2632778 -------------------------- Born effective charges -------------------------- 1 P -0.5700800 -0.5442301 -0.2365086 -0.4788112 -0.5044236 -0.2002189 0.1073407 0.0536389 -0.6059621 2 P -0.5044236 0.4788112 0.2002189 0.5442301 -0.5700800 -0.2365086 -0.0536389 0.1073407 -0.6059621 3 P -0.5044236 0.4788112 -0.2002189 0.5442301 -0.5700800 0.2365086 0.0536389 -0.1073407 -0.6059621 4 P -0.5700800 0.5442301 0.2365086 0.4788112 -0.5044236 -0.2002189 -0.1073407 0.0536389 -0.6059621 5 P -0.5700800 0.5442301 -0.2365086 0.4788112 -0.5044236 0.2002189 0.1073407 -0.0536389 -0.6059621 6 P -0.5700800 -0.5442301 0.2365086 -0.4788112 -0.5044236 0.2002189 -0.1073407 -0.0536389 -0.6059621 7 P -0.5044236 -0.4788112 0.2002189 -0.5442301 -0.5700800 0.2365086 -0.0536389 -0.1073407 -0.6059621 8 P -0.5044236 -0.4788112 -0.2002189 -0.5442301 -0.5700800 -0.2365086 0.0536389 0.1073407 -0.6059621 9 P -0.9011980 0.2553338 0.0602862 -0.0249985 -0.6069166 -0.2723740 -0.2894190 -0.3363260 -0.8504183 10 P -0.6069166 0.0249985 0.2723740 -0.2553338 -0.9011980 0.0602862 0.3363260 -0.2894190 -0.8504183 11 P -0.6069166 0.0249985 -0.2723740 -0.2553338 -0.9011980 -0.0602862 -0.3363260 0.2894190 -0.8504183 12 P -0.9011980 -0.2553338 -0.0602862 0.0249985 -0.6069166 -0.2723740 0.2894190 -0.3363260 -0.8504183 13 P -0.9011980 -0.2553338 0.0602862 0.0249985 -0.6069166 0.2723740 -0.2894190 0.3363260 -0.8504183 14 P -0.9011980 0.2553338 -0.0602862 -0.0249985 -0.6069166 0.2723740 0.2894190 0.3363260 -0.8504183 15 P -0.6069166 -0.0249985 0.2723740 0.2553338 -0.9011980 -0.0602862 0.3363260 0.2894190 -0.8504183 16 P -0.6069166 -0.0249985 -0.2723740 0.2553338 -0.9011980 0.0602862 -0.3363260 -0.2894190 -0.8504183 17 Zn 1.4887285 0.0123297 -0.1839771 0.1441948 1.0938896 -0.0795338 -0.2000892 -0.3325842 1.4563804 18 Zn 1.0938896 -0.1441948 0.0795338 -0.0123297 1.4887285 -0.1839771 0.3325842 -0.2000892 1.4563804 19 Zn 1.0938896 -0.1441948 -0.0795338 -0.0123297 1.4887285 0.1839771 -0.3325842 0.2000892 1.4563804 20 Zn 1.4887285 -0.0123297 0.1839771 -0.1441948 1.0938896 -0.0795338 0.2000892 -0.3325842 1.4563804 21 Zn 1.4887285 -0.0123297 -0.1839771 -0.1441948 1.0938896 0.0795338 -0.2000892 0.3325842 1.4563804 22 Zn 1.4887285 0.0123297 0.1839771 0.1441948 1.0938896 0.0795338 0.2000892 0.3325842 1.4563804 23 Zn 1.0938896 0.1441948 0.0795338 0.0123297 1.4887285 0.1839771 0.3325842 0.2000892 1.4563804 24 Zn 1.0938896 0.1441948 -0.0795338 0.0123297 1.4887285 -0.1839771 -0.3325842 -0.2000892 1.4563804 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (zy) 0.00000001 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:14:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:14:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_12_12 (92) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.025490220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.025490220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.361574449999999 Atomic positions (fractional): 1 P 0.81998330529604 0.30280860208070 0.05880088596881 30.974 2 P 0.19719139791930 0.31998330529604 0.30880088596881 30.974 3 P 0.80280860208070 0.68001669470396 0.80880088596881 30.974 4 P 0.31998330529604 0.19719139791930 0.69119911403119 30.974 5 P 0.68001669470396 0.80280860208070 0.19119911403119 30.974 6 P 0.18001669470396 0.69719139791930 0.55880088596881 30.974 7 P 0.30280860208070 0.81998330529604 0.94119911403119 30.974 8 P 0.69719139791930 0.18001669470396 0.44119911403119 30.974 9 P 0.99341221858408 0.98055120977722 0.12592375206102 30.974 10 P 0.51944879022278 0.49341221858408 0.37592375206102 30.974 11 P 0.48055120977722 0.50658778141592 0.87592375206102 30.974 12 P 0.49341221858408 0.51944879022278 0.62407624793898 30.974 13 P 0.50658778141592 0.48055120977722 0.12407624793898 30.974 14 P 0.00658778141592 0.01944879022278 0.62592375206102 30.974 15 P 0.98055120977722 0.99341221858408 0.87407624793898 30.974 16 P 0.01944879022278 0.00658778141592 0.37407624793898 30.974 17 Zn 0.15409586893123 0.63612564107667 0.05049377491219 65.380 18 Zn 0.86387435892333 0.65409586893123 0.30049377491219 65.380 19 Zn 0.13612564107667 0.34590413106877 0.80049377491219 65.380 20 Zn 0.65409586893123 0.86387435892333 0.69950622508781 65.380 21 Zn 0.34590413106877 0.13612564107667 0.19950622508781 65.380 22 Zn 0.84590413106877 0.36387435892333 0.55049377491219 65.380 23 Zn 0.63612564107667 0.15409586893123 0.94950622508781 65.380 24 Zn 0.36387435892333 0.84590413106877 0.44950622508781 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.050980440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.050980440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.361574449999999 Atomic positions (fractional): 1 P 0.40999165264802 0.15140430104035 0.05880088596881 30.974 > 1 2 P 0.90999165264802 0.15140430104035 0.05880088596881 30.974 > 1 3 P 0.40999165264802 0.65140430104035 0.05880088596881 30.974 > 1 4 P 0.90999165264802 0.65140430104035 0.05880088596881 30.974 > 1 5 P 0.09859569895965 0.15999165264802 0.30880088596881 30.974 > 5 6 P 0.59859569895965 0.15999165264802 0.30880088596881 30.974 > 5 7 P 0.09859569895965 0.65999165264802 0.30880088596881 30.974 > 5 8 P 0.59859569895965 0.65999165264802 0.30880088596881 30.974 > 5 9 P 0.40140430104035 0.34000834735198 0.80880088596881 30.974 > 9 10 P 0.90140430104035 0.34000834735198 0.80880088596881 30.974 > 9 11 P 0.40140430104035 0.84000834735198 0.80880088596881 30.974 > 9 12 P 0.90140430104035 0.84000834735198 0.80880088596881 30.974 > 9 13 P 0.15999165264802 0.09859569895965 0.69119911403119 30.974 > 13 14 P 0.65999165264802 0.09859569895965 0.69119911403119 30.974 > 13 15 P 0.15999165264802 0.59859569895965 0.69119911403119 30.974 > 13 16 P 0.65999165264802 0.59859569895965 0.69119911403119 30.974 > 13 17 P 0.34000834735198 0.40140430104035 0.19119911403119 30.974 > 17 18 P 0.84000834735198 0.40140430104035 0.19119911403119 30.974 > 17 19 P 0.34000834735198 0.90140430104035 0.19119911403119 30.974 > 17 20 P 0.84000834735198 0.90140430104035 0.19119911403119 30.974 > 17 21 P 0.09000834735198 0.34859569895965 0.55880088596881 30.974 > 21 22 P 0.59000834735198 0.34859569895965 0.55880088596881 30.974 > 21 23 P 0.09000834735198 0.84859569895965 0.55880088596881 30.974 > 21 24 P 0.59000834735198 0.84859569895965 0.55880088596881 30.974 > 21 25 P 0.15140430104035 0.40999165264802 0.94119911403119 30.974 > 25 26 P 0.65140430104035 0.40999165264802 0.94119911403119 30.974 > 25 27 P 0.15140430104035 0.90999165264802 0.94119911403119 30.974 > 25 28 P 0.65140430104035 0.90999165264802 0.94119911403119 30.974 > 25 29 P 0.34859569895965 0.09000834735198 0.44119911403119 30.974 > 29 30 P 0.84859569895965 0.09000834735198 0.44119911403119 30.974 > 29 31 P 0.34859569895965 0.59000834735198 0.44119911403119 30.974 > 29 32 P 0.84859569895965 0.59000834735198 0.44119911403119 30.974 > 29 33 P 0.49670610929204 0.49027560488861 0.12592375206102 30.974 > 33 34 P 0.99670610929204 0.49027560488861 0.12592375206102 30.974 > 33 35 P 0.49670610929204 0.99027560488861 0.12592375206102 30.974 > 33 36 P 0.99670610929204 0.99027560488861 0.12592375206102 30.974 > 33 37 P 0.25972439511139 0.24670610929204 0.37592375206102 30.974 > 37 38 P 0.75972439511139 0.24670610929204 0.37592375206102 30.974 > 37 39 P 0.25972439511139 0.74670610929204 0.37592375206102 30.974 > 37 40 P 0.75972439511139 0.74670610929204 0.37592375206102 30.974 > 37 41 P 0.24027560488861 0.25329389070796 0.87592375206102 30.974 > 41 42 P 0.74027560488861 0.25329389070796 0.87592375206102 30.974 > 41 43 P 0.24027560488861 0.75329389070796 0.87592375206102 30.974 > 41 44 P 0.74027560488861 0.75329389070796 0.87592375206102 30.974 > 41 45 P 0.24670610929204 0.25972439511139 0.62407624793898 30.974 > 45 46 P 0.74670610929204 0.25972439511139 0.62407624793898 30.974 > 45 47 P 0.24670610929204 0.75972439511139 0.62407624793898 30.974 > 45 48 P 0.74670610929204 0.75972439511139 0.62407624793898 30.974 > 45 49 P 0.25329389070796 0.24027560488861 0.12407624793898 30.974 > 49 50 P 0.75329389070796 0.24027560488861 0.12407624793898 30.974 > 49 51 P 0.25329389070796 0.74027560488861 0.12407624793898 30.974 > 49 52 P 0.75329389070796 0.74027560488861 0.12407624793898 30.974 > 49 53 P 0.00329389070796 0.00972439511139 0.62592375206102 30.974 > 53 54 P 0.50329389070796 0.00972439511139 0.62592375206102 30.974 > 53 55 P 0.00329389070796 0.50972439511139 0.62592375206102 30.974 > 53 56 P 0.50329389070796 0.50972439511139 0.62592375206102 30.974 > 53 57 P 0.49027560488861 0.49670610929204 0.87407624793898 30.974 > 57 58 P 0.99027560488861 0.49670610929204 0.87407624793898 30.974 > 57 59 P 0.49027560488861 0.99670610929204 0.87407624793898 30.974 > 57 60 P 0.99027560488861 0.99670610929204 0.87407624793898 30.974 > 57 61 P 0.00972439511139 0.00329389070796 0.37407624793898 30.974 > 61 62 P 0.50972439511139 0.00329389070796 0.37407624793898 30.974 > 61 63 P 0.00972439511139 0.50329389070796 0.37407624793898 30.974 > 61 64 P 0.50972439511139 0.50329389070796 0.37407624793898 30.974 > 61 65 Zn 0.07704793446561 0.31806282053834 0.05049377491219 65.380 > 65 66 Zn 0.57704793446561 0.31806282053834 0.05049377491219 65.380 > 65 67 Zn 0.07704793446561 0.81806282053834 0.05049377491219 65.380 > 65 68 Zn 0.57704793446561 0.81806282053834 0.05049377491219 65.380 > 65 69 Zn 0.43193717946166 0.32704793446561 0.30049377491219 65.380 > 69 70 Zn 0.93193717946166 0.32704793446561 0.30049377491219 65.380 > 69 71 Zn 0.43193717946166 0.82704793446561 0.30049377491219 65.380 > 69 72 Zn 0.93193717946166 0.82704793446561 0.30049377491219 65.380 > 69 73 Zn 0.06806282053834 0.17295206553439 0.80049377491219 65.380 > 73 74 Zn 0.56806282053834 0.17295206553439 0.80049377491219 65.380 > 73 75 Zn 0.06806282053834 0.67295206553439 0.80049377491219 65.380 > 73 76 Zn 0.56806282053834 0.67295206553439 0.80049377491219 65.380 > 73 77 Zn 0.32704793446561 0.43193717946166 0.69950622508781 65.380 > 77 78 Zn 0.82704793446561 0.43193717946166 0.69950622508781 65.380 > 77 79 Zn 0.32704793446561 0.93193717946166 0.69950622508781 65.380 > 77 80 Zn 0.82704793446561 0.93193717946166 0.69950622508781 65.380 > 77 81 Zn 0.17295206553439 0.06806282053834 0.19950622508781 65.380 > 81 82 Zn 0.67295206553439 0.06806282053834 0.19950622508781 65.380 > 81 83 Zn 0.17295206553439 0.56806282053834 0.19950622508781 65.380 > 81 84 Zn 0.67295206553439 0.56806282053834 0.19950622508781 65.380 > 81 85 Zn 0.42295206553439 0.18193717946166 0.55049377491219 65.380 > 85 86 Zn 0.92295206553439 0.18193717946166 0.55049377491219 65.380 > 85 87 Zn 0.42295206553439 0.68193717946166 0.55049377491219 65.380 > 85 88 Zn 0.92295206553439 0.68193717946166 0.55049377491219 65.380 > 85 89 Zn 0.31806282053834 0.07704793446561 0.94950622508781 65.380 > 89 90 Zn 0.81806282053834 0.07704793446561 0.94950622508781 65.380 > 89 91 Zn 0.31806282053834 0.57704793446561 0.94950622508781 65.380 > 89 92 Zn 0.81806282053834 0.57704793446561 0.94950622508781 65.380 > 89 93 Zn 0.18193717946166 0.42295206553439 0.44950622508781 65.380 > 93 94 Zn 0.68193717946166 0.42295206553439 0.44950622508781 65.380 > 93 95 Zn 0.18193717946166 0.92295206553439 0.44950622508781 65.380 > 93 96 Zn 0.68193717946166 0.92295206553439 0.44950622508781 65.380 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.8160533 0.0000000 0.0000000 0.0000000 10.8160533 0.0000000 0.0000000 0.0000000 10.2632778 -------------------------- Born effective charges -------------------------- 1 P -0.5700800 -0.5442301 -0.2365086 -0.4788112 -0.5044236 -0.2002189 0.1073407 0.0536389 -0.6059621 2 P -0.5044236 0.4788112 0.2002189 0.5442301 -0.5700800 -0.2365086 -0.0536389 0.1073407 -0.6059621 3 P -0.5044236 0.4788112 -0.2002189 0.5442301 -0.5700800 0.2365086 0.0536389 -0.1073407 -0.6059621 4 P -0.5700800 0.5442301 0.2365086 0.4788112 -0.5044236 -0.2002189 -0.1073407 0.0536389 -0.6059621 5 P -0.5700800 0.5442301 -0.2365086 0.4788112 -0.5044236 0.2002189 0.1073407 -0.0536389 -0.6059621 6 P -0.5700800 -0.5442301 0.2365086 -0.4788112 -0.5044236 0.2002189 -0.1073407 -0.0536389 -0.6059621 7 P -0.5044236 -0.4788112 0.2002189 -0.5442301 -0.5700800 0.2365086 -0.0536389 -0.1073407 -0.6059621 8 P -0.5044236 -0.4788112 -0.2002189 -0.5442301 -0.5700800 -0.2365086 0.0536389 0.1073407 -0.6059621 9 P -0.9011980 0.2553338 0.0602862 -0.0249985 -0.6069166 -0.2723740 -0.2894190 -0.3363260 -0.8504183 10 P -0.6069166 0.0249985 0.2723740 -0.2553338 -0.9011980 0.0602862 0.3363260 -0.2894190 -0.8504183 11 P -0.6069166 0.0249985 -0.2723740 -0.2553338 -0.9011980 -0.0602862 -0.3363260 0.2894190 -0.8504183 12 P -0.9011980 -0.2553338 -0.0602862 0.0249985 -0.6069166 -0.2723740 0.2894190 -0.3363260 -0.8504183 13 P -0.9011980 -0.2553338 0.0602862 0.0249985 -0.6069166 0.2723740 -0.2894190 0.3363260 -0.8504183 14 P -0.9011980 0.2553338 -0.0602862 -0.0249985 -0.6069166 0.2723740 0.2894190 0.3363260 -0.8504183 15 P -0.6069166 -0.0249985 0.2723740 0.2553338 -0.9011980 -0.0602862 0.3363260 0.2894190 -0.8504183 16 P -0.6069166 -0.0249985 -0.2723740 0.2553338 -0.9011980 0.0602862 -0.3363260 -0.2894190 -0.8504183 17 Zn 1.4887285 0.0123297 -0.1839771 0.1441948 1.0938896 -0.0795338 -0.2000892 -0.3325842 1.4563804 18 Zn 1.0938896 -0.1441948 0.0795338 -0.0123297 1.4887285 -0.1839771 0.3325842 -0.2000892 1.4563804 19 Zn 1.0938896 -0.1441948 -0.0795338 -0.0123297 1.4887285 0.1839771 -0.3325842 0.2000892 1.4563804 20 Zn 1.4887285 -0.0123297 0.1839771 -0.1441948 1.0938896 -0.0795338 0.2000892 -0.3325842 1.4563804 21 Zn 1.4887285 -0.0123297 -0.1839771 -0.1441948 1.0938896 0.0795338 -0.2000892 0.3325842 1.4563804 22 Zn 1.4887285 0.0123297 0.1839771 0.1441948 1.0938896 0.0795338 0.2000892 0.3325842 1.4563804 23 Zn 1.0938896 0.1441948 0.0795338 0.0123297 1.4887285 0.1839771 0.3325842 0.2000892 1.4563804 24 Zn 1.0938896 0.1441948 -0.0795338 0.0123297 1.4887285 -0.1839771 -0.3325842 -0.2000892 1.4563804 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.54, Number of G-points: 303, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42 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 1.725 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.773 ( -0.000 0.000 -0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 2.536 ( 0.000 0.000 -0.000) 0.000 2.536 ( 0.000 0.000 0.000) 0.000 3.021 ( -0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 -0.000 0.000) 0.000 3.360 ( -0.000 0.000 0.000) 0.000 3.360 ( -0.000 -0.000 0.000) 0.000 3.696 ( 0.000 -0.000 -0.000) 0.000 3.748 ( -0.000 0.000 -0.000) 0.000 3.759 ( -0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 -0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.841 ( -0.000 0.000 -0.000) 0.000 3.841 ( 0.000 0.000 -0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.909 ( 0.000 0.000 -0.000) 0.000 4.495 ( -0.000 0.000 0.000) 0.000 4.495 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 5.556 ( 0.000 -0.000 0.000) 0.000 6.152 ( -0.000 0.000 0.000) 0.000 6.940 ( 0.000 0.000 0.000) 0.000 6.940 ( 0.000 -0.000 -0.000) 0.000 7.069 ( 0.000 0.000 0.000) 0.000 7.130 ( 0.000 0.000 -0.000) 0.000 7.441 ( -0.000 0.000 0.000) 0.000 7.441 ( 0.000 0.000 0.000) 0.000 7.541 ( 0.000 0.000 0.000) 0.000 8.479 ( -0.000 0.000 -0.000) 0.000 8.602 ( 0.000 0.000 0.000) 0.000 8.602 ( 0.000 0.000 0.000) 0.000 8.701 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 0.000 0.000) 0.000 9.723 ( 0.000 -0.000 0.000) 0.000 9.750 ( -0.000 0.000 0.000) 0.000 9.765 ( 0.000 0.000 0.000) 0.000 10.056 ( 0.000 -0.000 -0.000) 0.000 10.087 ( -0.000 0.000 0.000) 0.000 10.087 ( 0.000 0.000 0.000) 0.000 10.136 ( -0.000 0.000 0.000) 0.000 10.183 ( 0.000 -0.000 -0.000) 0.000 10.199 ( 0.000 -0.000 -0.000) 0.000 10.253 ( -0.000 0.000 -0.000) 0.000 10.253 ( 0.000 -0.000 -0.000) 0.000 10.813 ( -0.000 0.000 -0.000) 0.000 10.894 ( 0.000 0.000 0.000) 0.000 10.894 ( 0.000 0.000 0.000) 0.000 10.919 ( 0.000 0.000 0.000) 0.000 12.608 ( 0.000 0.000 0.000) 0.000 12.622 ( 0.000 0.000 0.000) 0.000 12.622 ( -0.000 0.000 0.000) 0.000 12.662 ( 0.000 0.000 0.000) 0.000 13.468 ( -0.000 0.000 -0.000) 0.000 13.468 ( 0.000 0.000 0.000) 0.000 13.482 ( 0.000 -0.000 0.000) 0.000 13.484 ( -0.000 0.000 -0.000) 0.000 13.858 ( 0.000 -0.000 0.000) 0.000 13.868 ( -0.000 0.000 -0.000) 0.000 13.868 ( 0.000 0.000 0.000) 0.000 13.877 ( 0.000 0.000 0.000) 0.000 13.917 ( 0.000 0.000 -0.000) 0.000 14.094 ( -0.000 0.000 -0.000) 0.000 14.094 ( 0.000 0.000 0.000) 0.000 14.259 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 33.810 0.000 0.000) 33.810 0.768 ( 37.292 0.000 0.000) 37.292 1.141 ( 55.432 0.000 0.000) 55.432 1.817 ( 7.118 0.000 0.000) 7.118 1.841 ( 8.829 0.000 0.000) 8.829 1.891 ( 12.406 0.000 0.000) 12.406 1.906 ( 11.477 0.000 0.000) 11.477 2.613 ( 6.558 0.000 0.000) 6.558 2.620 ( 8.070 0.000 0.000) 8.070 3.038 ( 3.032 0.000 0.000) 3.032 3.083 ( 6.513 0.000 0.000) 6.513 3.231 ( -4.347 0.000 0.000) 4.347 3.278 ( 4.715 0.000 0.000) 4.715 3.374 ( 2.667 0.000 0.000) 2.667 3.432 ( 4.922 0.000 0.000) 4.922 3.679 ( -1.609 0.000 0.000) 1.609 3.749 ( -0.991 0.000 0.000) 0.991 3.765 ( -1.370 0.000 0.000) 1.370 3.769 ( 2.183 0.000 0.000) 2.183 3.809 ( 2.317 0.000 0.000) 2.317 3.832 ( -0.705 0.000 0.000) 0.705 3.888 ( 6.221 0.000 0.000) 6.221 3.931 ( 2.893 0.000 0.000) 2.893 3.939 ( 4.646 0.000 0.000) 4.646 4.509 ( 0.721 0.000 0.000) 0.721 4.512 ( 1.766 0.000 0.000) 1.766 4.955 ( 0.459 0.000 0.000) 0.459 5.554 ( -0.169 0.000 0.000) 0.169 6.182 ( 2.797 0.000 0.000) 2.797 6.909 ( -3.711 0.000 0.000) 3.711 7.011 ( -4.034 0.000 0.000) 4.034 7.083 ( 1.445 0.000 0.000) 1.445 7.128 ( -0.468 0.000 0.000) 0.468 7.412 ( -2.205 0.000 0.000) 2.205 7.458 ( -0.698 0.000 0.000) 0.698 7.559 ( 1.833 0.000 0.000) 1.833 8.486 ( 0.518 0.000 0.000) 0.518 8.612 ( 0.999 0.000 0.000) 0.999 8.644 ( -0.656 0.000 0.000) 0.656 8.722 ( 1.514 0.000 0.000) 1.514 9.585 ( -8.898 0.000 0.000) 8.898 9.663 ( -7.418 0.000 0.000) 7.418 9.680 ( -3.945 0.000 0.000) 3.945 9.794 ( -0.407 0.000 0.000) 0.407 10.044 ( -3.441 0.000 0.000) 3.441 10.097 ( 4.114 0.000 0.000) 4.114 10.122 ( -2.721 0.000 0.000) 2.721 10.146 ( -2.361 0.000 0.000) 2.361 10.184 ( 6.506 0.000 0.000) 6.506 10.205 ( 1.360 0.000 0.000) 1.360 10.249 ( -0.686 0.000 0.000) 0.686 10.317 ( 4.762 0.000 0.000) 4.762 10.802 ( -1.153 0.000 0.000) 1.153 10.862 ( -2.477 0.000 0.000) 2.477 10.929 ( 0.236 0.000 0.000) 0.236 10.944 ( -0.546 0.000 0.000) 0.546 12.610 ( 0.148 0.000 0.000) 0.148 12.623 ( 0.121 0.000 0.000) 0.121 12.631 ( 0.464 0.000 0.000) 0.464 12.665 ( 0.319 0.000 0.000) 0.319 13.410 ( -5.207 0.000 0.000) 5.207 13.430 ( -4.968 0.000 0.000) 4.968 13.434 ( -3.386 0.000 0.000) 3.386 13.449 ( -3.454 0.000 0.000) 3.454 13.855 ( 0.229 0.000 0.000) 0.229 13.877 ( 0.917 0.000 0.000) 0.917 13.878 ( 1.103 0.000 0.000) 1.103 13.907 ( 2.301 0.000 0.000) 2.301 13.940 ( 1.819 0.000 0.000) 1.819 14.093 ( -0.684 0.000 0.000) 0.684 14.106 ( 1.013 0.000 0.000) 1.013 14.253 ( -0.553 0.000 0.000) 0.553 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 31.189 0.000 0.000) 31.189 1.473 ( 33.077 0.000 0.000) 33.077 1.964 ( 7.807 0.000 0.000) 7.807 2.006 ( 9.485 0.000 0.000) 9.485 2.065 ( 26.512 0.000 0.000) 26.512 2.214 ( 17.730 0.000 0.000) 17.730 2.336 ( 38.129 0.000 0.000) 38.129 2.729 ( 3.866 0.000 0.000) 3.866 2.832 ( 12.397 0.000 0.000) 12.397 3.114 ( -6.186 0.000 0.000) 6.186 3.138 ( 4.552 0.000 0.000) 4.552 3.259 ( 8.305 0.000 0.000) 8.305 3.322 ( 2.649 0.000 0.000) 2.649 3.494 ( 4.871 0.000 0.000) 4.871 3.506 ( 3.214 0.000 0.000) 3.214 3.644 ( -1.079 0.000 0.000) 1.079 3.716 ( -2.284 0.000 0.000) 2.284 3.730 ( -1.793 0.000 0.000) 1.793 3.802 ( 0.947 0.000 0.000) 0.947 3.827 ( 0.653 0.000 0.000) 0.653 3.882 ( 5.382 0.000 0.000) 5.382 4.035 ( 7.982 0.000 0.000) 7.982 4.078 ( 9.999 0.000 0.000) 9.999 4.135 ( 17.862 0.000 0.000) 17.862 4.530 ( 1.343 0.000 0.000) 1.343 4.569 ( 4.089 0.000 0.000) 4.089 4.979 ( 2.499 0.000 0.000) 2.499 5.556 ( 0.750 0.000 0.000) 0.750 6.246 ( 2.928 0.000 0.000) 2.928 6.774 ( -9.831 0.000 0.000) 9.831 6.891 ( -7.812 0.000 0.000) 7.812 7.072 ( -4.952 0.000 0.000) 4.952 7.143 ( 3.526 0.000 0.000) 3.526 7.391 ( 1.113 0.000 0.000) 1.113 7.455 ( 0.608 0.000 0.000) 0.608 7.621 ( 4.488 0.000 0.000) 4.488 8.487 ( -0.851 0.000 0.000) 0.851 8.617 ( -2.753 0.000 0.000) 2.753 8.637 ( 1.426 0.000 0.000) 1.426 8.740 ( -0.084 0.000 0.000) 0.084 9.412 ( -7.839 0.000 0.000) 7.839 9.521 ( -5.793 0.000 0.000) 5.793 9.581 ( -5.742 0.000 0.000) 5.742 9.755 ( -2.866 0.000 0.000) 2.866 9.969 ( -3.986 0.000 0.000) 3.986 10.025 ( -6.022 0.000 0.000) 6.022 10.113 ( -1.855 0.000 0.000) 1.855 10.177 ( 1.197 0.000 0.000) 1.197 10.196 ( 0.084 0.000 0.000) 0.084 10.229 ( 0.863 0.000 0.000) 0.863 10.357 ( 7.965 0.000 0.000) 7.965 10.424 ( 5.732 0.000 0.000) 5.732 10.768 ( -2.147 0.000 0.000) 2.147 10.806 ( -2.994 0.000 0.000) 2.994 10.922 ( -0.855 0.000 0.000) 0.855 10.929 ( -0.986 0.000 0.000) 0.986 12.615 ( 0.484 0.000 0.000) 0.484 12.628 ( 0.298 0.000 0.000) 0.298 12.646 ( 1.120 0.000 0.000) 1.120 12.675 ( 0.678 0.000 0.000) 0.678 13.278 ( -7.732 0.000 0.000) 7.732 13.299 ( -7.878 0.000 0.000) 7.878 13.348 ( -4.916 0.000 0.000) 4.916 13.360 ( -5.119 0.000 0.000) 5.119 13.870 ( 1.171 0.000 0.000) 1.171 13.904 ( 1.809 0.000 0.000) 1.809 13.906 ( 1.482 0.000 0.000) 1.482 13.957 ( 2.602 0.000 0.000) 2.602 13.974 ( 1.486 0.000 0.000) 1.486 14.075 ( -1.078 0.000 0.000) 1.078 14.125 ( 0.693 0.000 0.000) 0.693 14.236 ( -1.196 0.000 0.000) 1.196 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( 26.097 0.000 0.000) 26.097 2.064 ( 25.399 0.000 0.000) 25.399 2.145 ( 11.342 0.000 0.000) 11.342 2.173 ( 8.963 0.000 0.000) 8.963 2.427 ( 12.617 0.000 0.000) 12.617 2.555 ( 15.194 0.000 0.000) 15.194 2.753 ( 0.033 0.000 0.000) 0.033 2.995 ( -4.780 0.000 0.000) 4.780 3.070 ( 10.014 0.000 0.000) 10.014 3.073 ( 23.534 0.000 0.000) 23.534 3.155 ( -0.831 0.000 0.000) 0.831 3.340 ( 0.641 0.000 0.000) 0.641 3.409 ( 2.370 0.000 0.000) 2.370 3.483 ( -2.842 0.000 0.000) 2.842 3.608 ( 5.565 0.000 0.000) 5.565 3.651 ( -0.235 0.000 0.000) 0.235 3.660 ( -2.558 0.000 0.000) 2.558 3.728 ( 3.996 0.000 0.000) 3.996 3.840 ( 3.556 0.000 0.000) 3.556 3.885 ( 7.477 0.000 0.000) 7.477 4.008 ( 6.905 0.000 0.000) 6.905 4.151 ( 3.345 0.000 0.000) 3.345 4.406 ( 19.133 0.000 0.000) 19.133 4.507 ( 15.084 0.000 0.000) 15.084 4.567 ( 3.146 0.000 0.000) 3.146 4.704 ( 12.048 0.000 0.000) 12.048 5.089 ( 10.022 0.000 0.000) 10.022 5.600 ( 3.938 0.000 0.000) 3.938 6.259 ( -2.965 0.000 0.000) 2.965 6.534 ( -13.380 0.000 0.000) 13.380 6.710 ( -10.018 0.000 0.000) 10.018 6.900 ( -11.997 0.000 0.000) 11.997 7.236 ( 5.651 0.000 0.000) 5.651 7.480 ( 4.364 0.000 0.000) 4.364 7.480 ( 5.147 0.000 0.000) 5.147 7.732 ( 6.507 0.000 0.000) 6.507 8.425 ( -6.190 0.000 0.000) 6.190 8.508 ( -8.416 0.000 0.000) 8.416 8.664 ( 1.142 0.000 0.000) 1.142 8.721 ( -1.254 0.000 0.000) 1.254 9.295 ( -3.654 0.000 0.000) 3.654 9.462 ( 0.020 0.000 0.000) 0.020 9.463 ( -5.864 0.000 0.000) 5.864 9.701 ( -2.037 0.000 0.000) 2.037 9.887 ( -4.189 0.000 0.000) 4.189 9.894 ( -6.915 0.000 0.000) 6.915 10.073 ( -1.870 0.000 0.000) 1.870 10.128 ( -2.995 0.000 0.000) 2.995 10.238 ( 0.166 0.000 0.000) 0.166 10.244 ( 1.768 0.000 0.000) 1.768 10.509 ( 7.161 0.000 0.000) 7.161 10.539 ( 5.758 0.000 0.000) 5.758 10.724 ( -2.051 0.000 0.000) 2.051 10.749 ( -2.580 0.000 0.000) 2.580 10.895 ( -1.832 0.000 0.000) 1.832 10.902 ( -1.749 0.000 0.000) 1.749 12.630 ( 0.932 0.000 0.000) 0.932 12.636 ( 0.502 0.000 0.000) 0.502 12.677 ( 2.092 0.000 0.000) 2.092 12.695 ( 1.474 0.000 0.000) 1.474 13.116 ( -8.256 0.000 0.000) 8.256 13.131 ( -8.659 0.000 0.000) 8.659 13.251 ( -4.649 0.000 0.000) 4.649 13.258 ( -4.830 0.000 0.000) 4.830 13.898 ( 1.585 0.000 0.000) 1.585 13.932 ( 0.994 0.000 0.000) 0.994 13.948 ( 2.538 0.000 0.000) 2.538 13.997 ( 0.843 0.000 0.000) 0.843 14.008 ( 2.399 0.000 0.000) 2.399 14.053 ( -0.958 0.000 0.000) 0.958 14.128 ( -0.466 0.000 0.000) 0.466 14.206 ( -1.860 0.000 0.000) 1.860 ======================= Grid point 4 (5/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 12.370 0.000 0.000) 12.370 2.369 ( 10.229 0.000 0.000) 10.229 2.443 ( 18.478 0.000 0.000) 18.478 2.485 ( 14.612 0.000 0.000) 14.612 2.563 ( 1.488 0.000 0.000) 1.488 2.732 ( -2.521 0.000 0.000) 2.521 2.752 ( 3.462 0.000 0.000) 3.462 2.957 ( 2.387 0.000 0.000) 2.387 3.092 ( -5.963 0.000 0.000) 5.963 3.217 ( 6.344 0.000 0.000) 6.344 3.246 ( -0.074 0.000 0.000) 0.074 3.326 ( -5.918 0.000 0.000) 5.918 3.380 ( 3.720 0.000 0.000) 3.720 3.483 ( -0.459 0.000 0.000) 0.459 3.560 ( -5.083 0.000 0.000) 5.083 3.591 ( -5.169 0.000 0.000) 5.169 3.742 ( 5.413 0.000 0.000) 5.413 3.817 ( 2.698 0.000 0.000) 2.698 3.944 ( 6.274 0.000 0.000) 6.274 4.126 ( 5.007 0.000 0.000) 5.007 4.140 ( 5.872 0.000 0.000) 5.872 4.185 ( 3.398 0.000 0.000) 3.398 4.668 ( 4.217 0.000 0.000) 4.217 4.671 ( 6.668 0.000 0.000) 6.668 4.752 ( 17.614 0.000 0.000) 17.614 5.032 ( 15.122 0.000 0.000) 15.122 5.431 ( 23.405 0.000 0.000) 23.405 5.706 ( 5.895 0.000 0.000) 5.895 6.073 ( -14.805 0.000 0.000) 14.805 6.279 ( -13.333 0.000 0.000) 13.333 6.519 ( -8.105 0.000 0.000) 8.105 6.629 ( -13.462 0.000 0.000) 13.462 7.363 ( 6.688 0.000 0.000) 6.688 7.505 ( 0.356 0.000 0.000) 0.356 7.689 ( 12.676 0.000 0.000) 12.676 7.877 ( 8.148 0.000 0.000) 8.148 8.235 ( -12.301 0.000 0.000) 12.301 8.297 ( -12.007 0.000 0.000) 12.007 8.681 ( 0.627 0.000 0.000) 0.627 8.703 ( -0.625 0.000 0.000) 0.625 9.261 ( -0.020 0.000 0.000) 0.020 9.357 ( -4.567 0.000 0.000) 4.567 9.511 ( 4.431 0.000 0.000) 4.431 9.687 ( 0.701 0.000 0.000) 0.701 9.755 ( -6.987 0.000 0.000) 6.987 9.803 ( -4.211 0.000 0.000) 4.211 10.046 ( -0.790 0.000 0.000) 0.790 10.075 ( -2.223 0.000 0.000) 2.223 10.240 ( 0.147 0.000 0.000) 0.147 10.258 ( -0.163 0.000 0.000) 0.163 10.636 ( 5.469 0.000 0.000) 5.469 10.646 ( 4.589 0.000 0.000) 4.589 10.693 ( -0.973 0.000 0.000) 0.973 10.709 ( -1.291 0.000 0.000) 1.291 10.851 ( -2.527 0.000 0.000) 2.527 10.858 ( -2.588 0.000 0.000) 2.588 12.646 ( 0.522 0.000 0.000) 0.522 12.647 ( 0.668 0.000 0.000) 0.668 12.733 ( 3.591 0.000 0.000) 3.591 12.742 ( 3.418 0.000 0.000) 3.418 12.958 ( -7.391 0.000 0.000) 7.391 12.965 ( -7.736 0.000 0.000) 7.736 13.174 ( -2.835 0.000 0.000) 2.835 13.178 ( -3.016 0.000 0.000) 3.016 13.928 ( 1.241 0.000 0.000) 1.241 13.945 ( 0.332 0.000 0.000) 0.332 14.002 ( 2.687 0.000 0.000) 2.687 14.009 ( 0.452 0.000 0.000) 0.452 14.030 ( -0.314 0.000 0.000) 0.314 14.063 ( 2.302 0.000 0.000) 2.302 14.105 ( -1.736 0.000 0.000) 1.736 14.163 ( -2.381 0.000 0.000) 2.381 ======================= Grid point 5 (6/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( -5.081 0.000 0.000) 5.081 2.472 ( 5.081 0.000 0.000) 5.081 2.588 ( -4.169 0.000 0.000) 4.169 2.588 ( 4.169 0.000 0.000) 4.169 2.658 ( -4.028 0.000 0.000) 4.028 2.658 ( 4.028 0.000 0.000) 4.028 2.882 ( -13.217 0.000 0.000) 13.217 2.882 ( 13.217 0.000 0.000) 13.217 3.102 ( -10.194 0.000 0.000) 10.194 3.102 ( 10.194 0.000 0.000) 10.194 3.327 ( -1.131 0.000 0.000) 1.131 3.327 ( 1.131 0.000 0.000) 1.131 3.450 ( -2.506 0.000 0.000) 2.506 3.450 ( 2.506 0.000 0.000) 2.506 3.490 ( -1.556 0.000 0.000) 1.556 3.490 ( 1.556 0.000 0.000) 1.556 3.823 ( -2.188 0.000 0.000) 2.188 3.823 ( 2.188 0.000 0.000) 2.188 4.067 ( -5.677 0.000 0.000) 5.677 4.067 ( 5.677 0.000 0.000) 5.677 4.223 ( -1.844 0.000 0.000) 1.844 4.223 ( 1.844 0.000 0.000) 1.844 4.717 ( -0.650 0.000 0.000) 0.650 4.717 ( 0.650 0.000 0.000) 0.650 5.111 ( -10.538 0.000 0.000) 10.538 5.111 ( 10.538 0.000 0.000) 10.538 5.819 ( -7.714 0.000 0.000) 7.714 5.819 ( 7.714 0.000 0.000) 7.714 5.918 ( -22.892 0.000 0.000) 22.892 5.918 ( 22.892 0.000 0.000) 22.892 6.453 ( -2.846 0.000 0.000) 2.846 6.453 ( 2.846 0.000 0.000) 2.846 7.474 ( -3.800 0.000 0.000) 3.800 7.474 ( 3.800 0.000 0.000) 3.800 7.964 ( -14.326 0.000 0.000) 14.326 7.964 ( 14.326 0.000 0.000) 14.326 8.064 ( -10.780 0.000 0.000) 10.780 8.064 ( 10.780 0.000 0.000) 10.780 8.692 ( -0.522 0.000 0.000) 0.522 8.692 ( 0.522 0.000 0.000) 0.522 9.286 ( -2.446 0.000 0.000) 2.446 9.286 ( 2.446 0.000 0.000) 2.446 9.621 ( -6.323 0.000 0.000) 6.323 9.621 ( 6.323 0.000 0.000) 6.323 9.727 ( -3.181 0.000 0.000) 3.181 9.727 ( 3.181 0.000 0.000) 3.181 10.045 ( -0.729 0.000 0.000) 0.729 10.045 ( 0.729 0.000 0.000) 0.729 10.248 ( -0.626 0.000 0.000) 0.626 10.248 ( 0.626 0.000 0.000) 0.626 10.684 ( -0.028 0.000 0.000) 0.028 10.684 ( 0.028 0.000 0.000) 0.028 10.709 ( -0.728 0.000 0.000) 0.728 10.709 ( 0.728 0.000 0.000) 0.728 10.817 ( -0.365 0.000 0.000) 0.365 10.817 ( 0.365 0.000 0.000) 0.365 12.653 ( -0.079 0.000 0.000) 0.079 12.653 ( 0.079 0.000 0.000) 0.079 12.826 ( -5.785 0.000 0.000) 5.785 12.826 ( 5.785 0.000 0.000) 5.785 12.832 ( -5.606 0.000 0.000) 5.606 12.832 ( 5.606 0.000 0.000) 5.606 13.145 ( -0.098 0.000 0.000) 0.098 13.145 ( 0.098 0.000 0.000) 0.098 13.944 ( -0.401 0.000 0.000) 0.401 13.944 ( 0.401 0.000 0.000) 0.401 14.017 ( -0.342 0.000 0.000) 0.342 14.017 ( 0.342 0.000 0.000) 0.342 14.061 ( -2.575 0.000 0.000) 2.575 14.061 ( 2.575 0.000 0.000) 2.575 14.113 ( -2.585 0.000 0.000) 2.585 14.113 ( 2.585 0.000 0.000) 2.585 ======================= Grid point 12 (7/42) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 21.750 21.750 0.000) 30.759 0.964 ( 22.795 22.795 0.000) 32.237 1.663 ( 35.682 35.682 0.000) 50.462 1.891 ( 8.809 8.809 0.000) 12.458 1.937 ( 7.102 7.102 0.000) 10.044 1.955 ( 9.079 9.079 0.000) 12.840 1.986 ( 7.564 7.564 0.000) 10.696 2.558 ( 1.114 1.114 0.000) 1.575 2.798 ( 9.747 9.747 0.000) 13.784 3.116 ( 6.699 6.699 0.000) 9.474 3.154 ( 4.791 4.791 0.000) 6.775 3.193 ( -2.680 -2.680 0.000) 3.789 3.306 ( 3.933 3.933 0.000) 5.562 3.370 ( 0.560 0.560 0.000) 0.792 3.490 ( 3.914 3.914 0.000) 5.535 3.658 ( -1.882 -1.882 0.000) 2.662 3.742 ( -0.835 -0.835 0.000) 1.180 3.750 ( -0.602 -0.602 0.000) 0.851 3.778 ( 1.118 1.118 0.000) 1.581 3.796 ( -0.624 -0.624 0.000) 0.882 3.875 ( 1.993 1.993 0.000) 2.819 3.911 ( 4.895 4.895 0.000) 6.923 3.978 ( 4.562 4.562 0.000) 6.451 4.016 ( 7.121 7.121 0.000) 10.071 4.516 ( 0.723 0.723 0.000) 1.022 4.523 ( 1.106 1.106 0.000) 1.565 4.959 ( 0.526 0.526 0.000) 0.744 5.551 ( -0.057 -0.057 0.000) 0.081 6.205 ( 2.103 2.103 0.000) 2.975 6.902 ( -5.265 -5.265 0.000) 7.446 6.903 ( -2.349 -2.349 0.000) 3.323 7.118 ( -1.230 -1.230 0.000) 1.740 7.158 ( 2.290 2.290 0.000) 3.238 7.332 ( -3.981 -3.981 0.000) 5.629 7.515 ( 2.969 2.969 0.000) 4.198 7.558 ( 0.661 0.661 0.000) 0.934 8.496 ( 0.793 0.793 0.000) 1.121 8.600 ( -0.153 -0.153 0.000) 0.216 8.662 ( 0.321 0.321 0.000) 0.453 8.729 ( 0.764 0.764 0.000) 1.081 9.512 ( -7.597 -7.597 0.000) 10.744 9.528 ( -7.026 -7.026 0.000) 9.937 9.707 ( -3.053 -3.053 0.000) 4.318 9.752 ( -1.893 -1.893 0.000) 2.678 10.048 ( -0.596 -0.596 0.000) 0.843 10.119 ( -1.984 -1.984 0.000) 2.805 10.124 ( -0.765 -0.765 0.000) 1.081 10.161 ( 3.410 3.410 0.000) 4.823 10.181 ( -0.167 -0.167 0.000) 0.236 10.234 ( 2.018 2.018 0.000) 2.855 10.239 ( 2.538 2.538 0.000) 3.590 10.367 ( 4.027 4.027 0.000) 5.695 10.791 ( -0.997 -0.997 0.000) 1.410 10.869 ( -0.923 -0.923 0.000) 1.306 10.893 ( -0.905 -0.905 0.000) 1.280 10.947 ( -0.498 -0.498 0.000) 0.704 12.612 ( 0.304 0.304 0.000) 0.430 12.627 ( 0.325 0.325 0.000) 0.459 12.637 ( 0.589 0.589 0.000) 0.833 12.669 ( 0.424 0.424 0.000) 0.600 13.371 ( -4.133 -4.133 0.000) 5.845 13.395 ( -3.034 -3.034 0.000) 4.291 13.396 ( -3.833 -3.833 0.000) 5.421 13.412 ( -3.269 -3.269 0.000) 4.624 13.864 ( 0.599 0.599 0.000) 0.847 13.874 ( 0.651 0.651 0.000) 0.920 13.903 ( 1.096 1.096 0.000) 1.550 13.904 ( 0.851 0.851 0.000) 1.204 13.964 ( 1.776 1.776 0.000) 2.511 14.098 ( 0.109 0.109 0.000) 0.154 14.105 ( 0.225 0.225 0.000) 0.318 14.248 ( -0.497 -0.497 0.000) 0.703 ======================= Grid point 13 (8/42) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 27.797 8.297 0.000) 29.009 1.493 ( 28.626 7.933 0.000) 29.705 2.015 ( 8.114 4.846 0.000) 9.451 2.067 ( 8.288 6.016 0.000) 10.241 2.169 ( 14.154 4.560 0.000) 14.870 2.201 ( 15.252 0.547 0.000) 15.262 2.552 ( 36.935 20.553 0.000) 42.269 2.641 ( 7.512 -2.269 0.000) 7.847 2.949 ( 5.218 4.937 0.000) 7.183 3.108 ( -3.550 0.068 0.000) 3.551 3.172 ( -1.160 4.268 0.000) 4.422 3.317 ( 6.784 0.511 0.000) 6.804 3.364 ( 3.219 5.438 0.000) 6.319 3.458 ( 6.672 0.287 0.000) 6.678 3.560 ( 1.381 1.698 0.000) 2.188 3.614 ( -0.653 -2.088 0.000) 2.187 3.705 ( -1.435 0.582 0.000) 1.548 3.755 ( -0.591 1.398 0.000) 1.518 3.787 ( 0.159 -0.363 0.000) 0.396 3.831 ( 3.560 -2.625 0.000) 4.423 3.897 ( 1.458 3.726 0.000) 4.001 4.095 ( 12.639 6.199 0.000) 14.077 4.109 ( 7.097 3.290 0.000) 7.822 4.246 ( 17.156 9.942 0.000) 19.828 4.532 ( 0.813 0.282 0.000) 0.861 4.564 ( 3.216 -0.626 0.000) 3.276 4.988 ( 2.962 1.050 0.000) 3.143 5.561 ( 1.370 0.685 0.000) 1.532 6.250 ( 1.791 0.255 0.000) 1.809 6.746 ( -9.829 -2.955 0.000) 10.264 6.833 ( -6.104 -4.807 0.000) 7.770 7.054 ( -5.883 -2.299 0.000) 6.317 7.188 ( 1.994 3.587 0.000) 4.104 7.305 ( 1.536 -4.782 0.000) 5.023 7.544 ( 1.201 5.236 0.000) 5.372 7.631 ( 5.747 1.526 0.000) 5.946 8.503 ( -0.646 1.435 0.000) 1.573 8.594 ( -1.420 -1.364 0.000) 1.969 8.657 ( -0.470 0.813 0.000) 0.939 8.733 ( -0.714 -0.824 0.000) 1.091 9.346 ( -7.570 -5.903 0.000) 9.599 9.402 ( -5.328 -7.698 0.000) 9.362 9.610 ( -5.335 -0.496 0.000) 5.358 9.714 ( -2.141 -2.838 0.000) 3.555 10.002 ( -3.599 1.880 0.000) 4.060 10.039 ( -5.612 1.261 0.000) 5.752 10.100 ( -1.841 -1.583 0.000) 2.428 10.151 ( -1.757 -3.267 0.000) 3.709 10.233 ( 3.353 3.724 0.000) 5.011 10.272 ( 1.970 4.791 0.000) 5.180 10.366 ( 7.707 1.184 0.000) 7.798 10.462 ( 5.279 3.342 0.000) 6.248 10.765 ( -1.616 -0.267 0.000) 1.638 10.821 ( -2.840 1.320 0.000) 3.132 10.896 ( 0.155 -1.960 0.000) 1.967 10.927 ( -1.434 -0.575 0.000) 1.545 12.623 ( 0.755 0.744 0.000) 1.060 12.636 ( 0.640 0.869 0.000) 1.079 12.655 ( 1.312 0.903 0.000) 1.592 12.683 ( 0.943 0.784 0.000) 1.226 13.259 ( -6.777 -1.938 0.000) 7.049 13.282 ( -7.051 -1.663 0.000) 7.244 13.324 ( -4.091 -2.251 0.000) 4.669 13.333 ( -4.488 -2.616 0.000) 5.195 13.878 ( 0.961 0.751 0.000) 1.220 13.900 ( 1.636 -0.095 0.000) 1.639 13.918 ( 1.215 1.021 0.000) 1.587 13.945 ( 2.163 -0.481 0.000) 2.216 13.997 ( 1.524 1.498 0.000) 2.137 14.084 ( -1.057 0.810 0.000) 1.332 14.120 ( 0.671 -0.462 0.000) 0.814 14.233 ( -1.106 -0.346 0.000) 1.159 ======================= Grid point 14 (9/42) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 22.940 3.723 0.000) 23.241 2.035 ( 24.388 -0.034 0.000) 24.388 2.178 ( 9.256 3.050 0.000) 9.746 2.250 ( 10.488 7.135 0.000) 12.685 2.456 ( 13.319 1.640 0.000) 13.420 2.527 ( 15.845 -2.232 0.000) 16.002 2.726 ( 3.159 -2.464 0.000) 4.007 2.952 ( -1.766 -1.554 0.000) 2.352 3.045 ( 4.503 -5.181 0.000) 6.865 3.080 ( -5.543 1.679 0.000) 5.791 3.268 ( 13.888 12.452 0.000) 18.653 3.350 ( -0.662 1.832 0.000) 1.948 3.462 ( 2.498 -0.874 0.000) 2.646 3.521 ( -0.065 3.404 0.000) 3.405 3.591 ( 3.807 -0.893 0.000) 3.911 3.645 ( 1.388 2.560 0.000) 2.912 3.711 ( 0.519 2.514 0.000) 2.567 3.742 ( 2.530 1.958 0.000) 3.199 3.825 ( 4.985 -0.470 0.000) 5.007 3.898 ( 6.059 -0.774 0.000) 6.108 3.969 ( 5.395 -1.304 0.000) 5.550 4.207 ( 2.882 3.576 0.000) 4.593 4.385 ( 13.211 -0.897 0.000) 13.242 4.546 ( 3.808 -0.224 0.000) 3.815 4.583 ( 7.193 2.207 0.000) 7.523 4.731 ( 18.724 4.954 0.000) 19.369 5.116 ( 11.235 2.883 0.000) 11.599 5.620 ( 4.668 2.087 0.000) 5.113 6.244 ( -3.440 -1.585 0.000) 3.787 6.510 ( -13.369 -2.383 0.000) 13.580 6.675 ( -9.075 -3.483 0.000) 9.721 6.878 ( -11.582 -2.226 0.000) 11.794 7.254 ( 4.537 1.257 0.000) 4.708 7.382 ( 5.542 -2.990 0.000) 6.297 7.595 ( 4.384 5.012 0.000) 6.658 7.762 ( 7.204 3.351 0.000) 7.945 8.439 ( -6.484 1.237 0.000) 6.601 8.501 ( -7.990 -0.623 0.000) 8.014 8.659 ( 0.541 -0.670 0.000) 0.861 8.708 ( -1.235 -1.474 0.000) 1.923 9.236 ( -3.206 -5.106 0.000) 6.029 9.334 ( -1.768 -6.540 0.000) 6.775 9.520 ( -3.037 0.388 0.000) 3.062 9.680 ( -0.945 -1.339 0.000) 1.639 9.905 ( -6.810 0.795 0.000) 6.856 9.923 ( -4.932 2.569 0.000) 5.561 10.061 ( -1.845 -1.508 0.000) 2.383 10.110 ( -2.298 -1.753 0.000) 2.891 10.277 ( 1.350 4.194 0.000) 4.406 10.316 ( 1.968 6.252 0.000) 6.555 10.514 ( 6.966 0.861 0.000) 7.019 10.571 ( 5.527 2.767 0.000) 6.181 10.731 ( -1.615 0.689 0.000) 1.756 10.767 ( -2.453 1.701 0.000) 2.985 10.890 ( -0.967 -0.646 0.000) 1.163 10.892 ( -1.939 -0.768 0.000) 2.086 12.643 ( 1.200 1.311 0.000) 1.777 12.652 ( 0.887 1.567 0.000) 1.800 12.691 ( 2.316 1.312 0.000) 2.662 12.709 ( 1.774 1.345 0.000) 2.227 13.114 ( -7.497 -0.218 0.000) 7.500 13.130 ( -7.941 -0.116 0.000) 7.942 13.240 ( -4.109 -1.016 0.000) 4.233 13.244 ( -4.174 -1.363 0.000) 4.391 13.903 ( 1.432 0.414 0.000) 1.491 13.929 ( 1.143 -0.127 0.000) 1.150 13.952 ( 2.197 0.428 0.000) 2.238 13.984 ( 1.708 -0.541 0.000) 1.792 14.026 ( 1.450 1.139 0.000) 1.844 14.062 ( -1.091 0.731 0.000) 1.313 14.124 ( -0.388 -0.387 0.000) 0.548 14.204 ( -1.768 -0.151 0.000) 1.774 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 11.533 0.476 0.000) 11.543 2.412 ( 10.974 -2.370 0.000) 11.227 2.424 ( 14.452 0.460 0.000) 14.459 2.478 ( 12.407 6.175 0.000) 13.859 2.646 ( 5.121 4.806 0.000) 7.023 2.705 ( 1.140 1.046 0.000) 1.547 2.845 ( 6.302 1.610 0.000) 6.505 2.918 ( -5.816 -5.344 0.000) 7.899 2.924 ( 1.449 -5.754 0.000) 5.934 3.131 ( 1.207 -5.218 0.000) 5.355 3.313 ( -2.870 1.021 0.000) 3.046 3.349 ( 2.201 3.315 0.000) 3.979 3.421 ( -4.281 1.451 0.000) 4.520 3.542 ( -5.228 3.209 0.000) 6.134 3.557 ( 0.247 4.465 0.000) 4.472 3.658 ( -3.069 1.857 0.000) 3.587 3.744 ( 4.431 0.826 0.000) 4.507 3.810 ( 2.475 -0.439 0.000) 2.513 3.925 ( 5.643 -1.756 0.000) 5.910 4.060 ( 4.087 -4.345 0.000) 5.965 4.143 ( 7.477 -0.159 0.000) 7.479 4.221 ( -0.898 1.763 0.000) 1.978 4.560 ( 5.515 -7.510 0.000) 9.318 4.627 ( 2.152 -5.907 0.000) 6.287 4.780 ( 17.880 2.375 0.000) 18.037 5.104 ( 13.823 6.525 0.000) 15.285 5.461 ( 22.395 3.031 0.000) 22.599 5.732 ( 5.797 2.573 0.000) 6.343 6.069 ( -13.556 -0.462 0.000) 13.564 6.252 ( -12.884 -2.531 0.000) 13.131 6.502 ( -7.294 -1.860 0.000) 7.527 6.619 ( -12.943 -1.051 0.000) 12.986 7.361 ( 5.886 -0.411 0.000) 5.900 7.474 ( 2.388 -1.270 0.000) 2.705 7.740 ( 10.375 3.441 0.000) 10.931 7.914 ( 8.108 3.859 0.000) 8.979 8.247 ( -12.103 0.909 0.000) 12.137 8.303 ( -11.044 0.771 0.000) 11.070 8.669 ( 0.422 -1.378 0.000) 1.442 8.691 ( -0.650 -1.349 0.000) 1.497 9.213 ( 0.519 -4.050 0.000) 4.084 9.297 ( -2.497 -4.368 0.000) 5.031 9.519 ( 3.036 -0.096 0.000) 3.038 9.683 ( 1.097 0.032 0.000) 1.097 9.763 ( -6.951 0.473 0.000) 6.967 9.826 ( -4.749 1.923 0.000) 5.124 10.033 ( -0.745 -1.240 0.000) 1.447 10.065 ( -2.081 -1.002 0.000) 2.309 10.300 ( 1.169 5.772 0.000) 5.890 10.336 ( 0.037 6.999 0.000) 6.999 10.638 ( 5.259 0.621 0.000) 5.295 10.672 ( 4.128 2.070 0.000) 4.618 10.708 ( -0.444 1.424 0.000) 1.492 10.727 ( -1.491 1.747 0.000) 2.297 10.847 ( -2.357 -0.275 0.000) 2.373 10.861 ( -1.980 0.298 0.000) 2.002 12.665 ( 0.916 1.899 0.000) 2.108 12.669 ( 0.730 2.075 0.000) 2.200 12.750 ( 3.712 1.664 0.000) 4.068 12.760 ( 3.546 1.767 0.000) 3.962 12.969 ( -6.968 0.953 0.000) 7.033 12.977 ( -7.201 1.128 0.000) 7.289 13.171 ( -2.562 -0.297 0.000) 2.579 13.174 ( -2.644 -0.303 0.000) 2.662 13.930 ( 1.175 0.202 0.000) 1.192 13.945 ( 0.428 0.044 0.000) 0.430 13.997 ( 1.768 -0.312 0.000) 1.796 14.014 ( 1.671 0.342 0.000) 1.705 14.036 ( -0.714 0.494 0.000) 0.868 14.068 ( 2.033 0.452 0.000) 2.082 14.104 ( -1.584 -0.165 0.000) 1.593 14.163 ( -2.305 0.033 0.000) 2.305 ======================= Grid point 16 (11/42) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -5.149 -0.886 0.000) 5.225 2.461 ( 5.149 -0.886 0.000) 5.225 2.636 ( -7.156 2.306 0.000) 7.519 2.636 ( 7.156 2.306 0.000) 7.519 2.667 ( -3.426 2.123 0.000) 4.030 2.667 ( 3.426 2.123 0.000) 4.030 2.855 ( -3.766 -2.027 0.000) 4.276 2.855 ( 3.766 -2.027 0.000) 4.276 3.067 ( -6.776 -2.585 0.000) 7.253 3.067 ( 6.776 -2.585 0.000) 7.253 3.327 ( -4.266 -1.360 0.000) 4.478 3.327 ( 4.266 -1.360 0.000) 4.478 3.428 ( -5.120 4.072 0.000) 6.542 3.428 ( 5.120 4.072 0.000) 6.542 3.585 ( -3.037 3.339 0.000) 4.513 3.585 ( 3.037 3.339 0.000) 4.513 3.814 ( -1.993 -0.673 0.000) 2.103 3.814 ( 1.993 -0.673 0.000) 2.103 4.047 ( -5.256 -2.019 0.000) 5.630 4.047 ( 5.256 -2.019 0.000) 5.630 4.201 ( -1.805 -2.154 0.000) 2.810 4.201 ( 1.805 -2.154 0.000) 2.810 4.628 ( -1.672 -8.161 0.000) 8.331 4.628 ( 1.672 -8.161 0.000) 8.331 5.146 ( -11.732 3.151 0.000) 12.148 5.146 ( 11.732 3.151 0.000) 12.148 5.834 ( -5.291 1.409 0.000) 5.475 5.834 ( 5.291 1.409 0.000) 5.476 5.923 ( -19.394 0.557 0.000) 19.402 5.923 ( 19.394 0.557 0.000) 19.402 6.446 ( -2.991 -0.826 0.000) 3.103 6.446 ( 2.991 -0.826 0.000) 3.103 7.462 ( -3.419 -0.839 0.000) 3.521 7.462 ( 3.419 -0.839 0.000) 3.521 7.985 ( -13.367 1.706 0.000) 13.475 7.985 ( 13.367 1.706 0.000) 13.475 8.092 ( -9.712 2.853 0.000) 10.122 8.092 ( 9.712 2.853 0.000) 10.122 8.679 ( -0.576 -1.510 0.000) 1.616 8.679 ( 0.576 -1.510 0.000) 1.616 9.245 ( -2.379 -3.337 0.000) 4.098 9.245 ( 2.379 -3.337 0.000) 4.098 9.618 ( -6.213 -0.465 0.000) 6.230 9.618 ( 6.213 -0.465 0.000) 6.230 9.742 ( -3.484 1.351 0.000) 3.736 9.742 ( 3.484 1.351 0.000) 3.736 10.034 ( -0.847 -0.995 0.000) 1.307 10.034 ( 0.847 -0.995 0.000) 1.307 10.324 ( -1.076 6.916 0.000) 6.999 10.324 ( 1.076 6.916 0.000) 6.999 10.699 ( -0.627 1.353 0.000) 1.491 10.699 ( 0.627 1.353 0.000) 1.491 10.720 ( -1.087 1.142 0.000) 1.577 10.720 ( 1.087 1.142 0.000) 1.577 10.823 ( -0.946 0.668 0.000) 1.158 10.823 ( 0.946 0.668 0.000) 1.158 12.676 ( -0.112 2.219 0.000) 2.222 12.676 ( 0.112 2.219 0.000) 2.222 12.842 ( -5.222 1.558 0.000) 5.449 12.842 ( 5.222 1.558 0.000) 5.449 12.851 ( -5.114 1.793 0.000) 5.420 12.851 ( 5.114 1.793 0.000) 5.420 13.146 ( -0.092 0.012 0.000) 0.092 13.146 ( 0.092 0.012 0.000) 0.092 13.946 ( -0.377 0.128 0.000) 0.398 13.946 ( 0.377 0.128 0.000) 0.398 14.018 ( -0.758 0.079 0.000) 0.762 14.018 ( 0.758 0.079 0.000) 0.762 14.062 ( -2.386 0.087 0.000) 2.387 14.062 ( 2.386 0.087 0.000) 2.387 14.115 ( -2.476 0.209 0.000) 2.485 14.115 ( 2.476 0.209 0.000) 2.485 ======================= Grid point 24 (12/42) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 16.938 16.938 0.000) 23.954 1.776 ( 17.190 17.190 0.000) 24.310 2.127 ( 5.501 5.501 0.000) 7.779 2.226 ( 9.220 9.220 0.000) 13.039 2.275 ( 7.569 7.569 0.000) 10.704 2.287 ( 8.965 8.965 0.000) 12.679 2.623 ( 2.325 2.325 0.000) 3.288 2.937 ( 6.496 6.496 0.000) 9.187 2.982 ( -0.391 -0.391 0.000) 0.553 3.234 ( 16.503 16.503 0.000) 23.339 3.249 ( -0.923 -0.923 0.000) 1.305 3.319 ( 2.797 2.797 0.000) 3.956 3.409 ( -0.184 -0.184 0.000) 0.260 3.513 ( 5.313 5.313 0.000) 7.514 3.579 ( 0.864 0.864 0.000) 1.222 3.603 ( 1.348 1.348 0.000) 1.906 3.729 ( 0.270 0.270 0.000) 0.382 3.746 ( -0.056 -0.056 0.000) 0.079 3.800 ( 1.484 1.484 0.000) 2.099 3.833 ( 0.994 0.994 0.000) 1.406 3.938 ( 0.919 0.919 0.000) 1.300 4.188 ( 4.257 4.257 0.000) 6.020 4.264 ( 8.309 8.309 0.000) 11.750 4.519 ( 13.124 13.124 0.000) 18.560 4.536 ( -1.185 -1.185 0.000) 1.676 4.561 ( 6.219 6.219 0.000) 8.795 5.040 ( 4.966 4.966 0.000) 7.023 5.595 ( 3.036 3.036 0.000) 4.293 6.245 ( -1.038 -1.038 0.000) 1.468 6.647 ( -7.319 -7.319 0.000) 10.350 6.714 ( -7.031 -7.031 0.000) 9.943 6.971 ( -6.109 -6.109 0.000) 8.639 7.235 ( -0.439 -0.439 0.000) 0.621 7.280 ( 4.535 4.535 0.000) 6.414 7.612 ( 2.166 2.166 0.000) 3.064 7.719 ( 6.900 6.900 0.000) 9.758 8.531 ( 0.607 0.607 0.000) 0.858 8.559 ( -2.553 -2.553 0.000) 3.610 8.657 ( -0.848 -0.848 0.000) 1.200 8.695 ( -2.988 -2.988 0.000) 4.225 9.215 ( -6.140 -6.140 0.000) 8.683 9.276 ( -4.264 -4.264 0.000) 6.030 9.559 ( -3.698 -3.698 0.000) 5.230 9.673 ( -1.128 -1.128 0.000) 1.595 10.010 ( -1.353 -1.353 0.000) 1.914 10.033 ( -4.382 -4.382 0.000) 6.198 10.062 ( -0.894 -0.894 0.000) 1.265 10.078 ( -2.493 -2.493 0.000) 3.526 10.316 ( 4.216 4.216 0.000) 5.962 10.398 ( 5.277 5.277 0.000) 7.462 10.410 ( 4.789 4.789 0.000) 6.773 10.543 ( 4.646 4.646 0.000) 6.570 10.758 ( -0.385 -0.385 0.000) 0.544 10.847 ( 0.008 0.008 0.000) 0.011 10.856 ( -0.887 -0.887 0.000) 1.255 10.907 ( -1.316 -1.316 0.000) 1.861 12.645 ( 1.500 1.500 0.000) 2.122 12.661 ( 1.548 1.548 0.000) 2.189 12.682 ( 1.796 1.796 0.000) 2.540 12.707 ( 1.621 1.621 0.000) 2.292 13.199 ( -4.066 -4.066 0.000) 5.751 13.228 ( -4.069 -4.069 0.000) 5.754 13.265 ( -3.427 -3.427 0.000) 4.847 13.272 ( -2.988 -2.988 0.000) 4.226 13.895 ( 0.857 0.857 0.000) 1.212 13.908 ( 0.968 0.968 0.000) 1.368 13.942 ( 0.845 0.845 0.000) 1.194 13.949 ( 1.350 1.350 0.000) 1.910 14.025 ( 1.243 1.243 0.000) 1.758 14.094 ( -0.324 -0.324 0.000) 0.458 14.112 ( 0.024 0.024 0.000) 0.034 14.221 ( -0.828 -0.828 0.000) 1.171 ======================= Grid point 25 (13/42) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 17.844 7.009 0.000) 19.171 2.120 ( 16.424 7.347 0.000) 17.992 2.231 ( 5.802 1.084 0.000) 5.903 2.437 ( 11.853 11.076 0.000) 16.222 2.465 ( 10.569 -1.317 0.000) 10.651 2.522 ( 12.919 4.414 0.000) 13.652 2.699 ( 4.289 0.359 0.000) 4.304 2.933 ( -2.998 -0.405 0.000) 3.025 2.971 ( -0.581 -1.194 0.000) 1.327 3.165 ( -4.130 4.775 0.000) 6.313 3.342 ( -1.119 -3.253 0.000) 3.440 3.379 ( -1.364 0.645 0.000) 1.509 3.482 ( 5.841 1.091 0.000) 5.942 3.578 ( -0.351 1.765 0.000) 1.799 3.621 ( 1.185 2.736 0.000) 2.982 3.690 ( 0.659 1.777 0.000) 1.896 3.749 ( -0.487 -0.381 0.000) 0.618 3.811 ( 0.001 1.939 0.000) 1.939 3.825 ( 3.816 1.996 0.000) 4.307 3.889 ( 10.361 3.072 0.000) 10.807 3.972 ( 6.421 1.798 0.000) 6.668 4.255 ( 1.906 1.257 0.000) 2.283 4.363 ( 1.688 -2.205 0.000) 2.777 4.502 ( -1.553 -4.339 0.000) 4.609 4.596 ( 5.498 1.124 0.000) 5.612 4.948 ( 20.934 15.187 0.000) 25.863 5.214 ( 12.784 7.043 0.000) 14.596 5.685 ( 5.731 4.423 0.000) 7.240 6.194 ( -4.457 -3.413 0.000) 5.613 6.445 ( -12.481 -3.937 0.000) 13.087 6.568 ( -7.398 -7.380 0.000) 10.450 6.809 ( -10.133 -4.777 0.000) 11.203 7.260 ( 3.077 -0.048 0.000) 3.078 7.400 ( 6.645 4.406 0.000) 7.974 7.668 ( 3.914 2.539 0.000) 4.665 7.870 ( 7.852 7.015 0.000) 10.529 8.450 ( -7.852 -1.310 0.000) 7.961 8.495 ( -6.106 0.527 0.000) 6.128 8.626 ( -1.089 -2.953 0.000) 3.148 8.656 ( -0.741 -3.628 0.000) 3.703 9.135 ( -1.634 -4.048 0.000) 4.365 9.236 ( -0.197 -2.779 0.000) 2.786 9.495 ( -2.160 -2.274 0.000) 3.137 9.670 ( 0.755 0.452 0.000) 0.880 9.903 ( -7.236 -1.757 0.000) 7.446 9.961 ( -4.384 0.757 0.000) 4.449 10.018 ( -1.470 -2.098 0.000) 2.562 10.064 ( -0.956 -2.632 0.000) 2.801 10.387 ( 3.025 6.229 0.000) 6.925 10.463 ( 2.871 7.775 0.000) 8.288 10.547 ( 6.713 2.443 0.000) 7.143 10.640 ( 4.869 4.006 0.000) 6.305 10.748 ( -0.646 0.846 0.000) 1.064 10.808 ( -2.024 2.151 0.000) 2.953 10.869 ( -0.041 -1.034 0.000) 1.034 10.880 ( -0.988 -0.548 0.000) 1.130 12.681 ( 1.995 2.443 0.000) 3.154 12.695 ( 1.764 2.681 0.000) 3.209 12.728 ( 2.821 2.322 0.000) 3.653 12.747 ( 2.491 2.480 0.000) 3.516 13.102 ( -5.415 -1.084 0.000) 5.522 13.125 ( -5.884 -0.529 0.000) 5.908 13.203 ( -2.759 -2.521 0.000) 3.737 13.214 ( -2.772 -1.651 0.000) 3.226 13.914 ( 1.093 0.712 0.000) 1.304 13.931 ( 1.152 0.415 0.000) 1.224 13.962 ( 1.391 0.499 0.000) 1.478 13.984 ( 1.924 0.622 0.000) 2.022 14.048 ( 1.116 1.072 0.000) 1.548 14.076 ( -1.171 0.470 0.000) 1.262 14.114 ( -0.203 -0.528 0.000) 0.566 14.199 ( -1.436 -0.396 0.000) 1.490 ======================= Grid point 26 (14/42) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 104 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( 8.710 0.700 0.000) 8.738 2.391 ( 10.082 0.322 0.000) 10.087 2.402 ( 9.999 -1.783 0.000) 10.156 2.612 ( 0.478 -11.971 0.000) 11.980 2.667 ( 10.117 11.096 0.000) 15.016 2.741 ( 6.313 4.183 0.000) 7.573 2.768 ( 5.398 3.567 0.000) 6.470 2.896 ( 0.174 0.314 0.000) 0.359 2.958 ( 0.867 3.199 0.000) 3.314 3.138 ( -0.558 4.888 0.000) 4.919 3.286 ( -1.606 -0.557 0.000) 1.699 3.370 ( 0.504 0.545 0.000) 0.742 3.520 ( -3.736 4.581 0.000) 5.911 3.567 ( 0.780 -0.841 0.000) 1.148 3.615 ( -3.517 0.863 0.000) 3.621 3.658 ( -2.618 -1.105 0.000) 2.842 3.748 ( 1.879 -1.225 0.000) 2.243 3.811 ( 0.511 -0.209 0.000) 0.552 3.880 ( 3.640 -2.639 0.000) 4.496 3.971 ( 3.303 -4.566 0.000) 5.636 4.137 ( 2.020 -0.581 0.000) 2.101 4.224 ( -4.780 -1.784 0.000) 5.102 4.392 ( 1.789 -8.945 0.000) 9.122 4.469 ( -1.933 -9.378 0.000) 9.575 4.859 ( 20.130 6.296 0.000) 21.092 5.268 ( 8.964 9.619 0.000) 13.148 5.544 ( 19.360 4.914 0.000) 19.974 5.801 ( 5.139 4.077 0.000) 6.560 6.052 ( -9.658 -1.416 0.000) 9.761 6.192 ( -12.153 -3.026 0.000) 12.524 6.436 ( -5.097 -4.910 0.000) 7.078 6.584 ( -11.561 -2.669 0.000) 11.865 7.351 ( 5.676 0.077 0.000) 5.676 7.495 ( 1.681 3.306 0.000) 3.709 7.793 ( 9.129 1.778 0.000) 9.301 8.024 ( 7.548 6.672 0.000) 10.075 8.253 ( -11.384 -0.618 0.000) 11.401 8.335 ( -8.654 2.395 0.000) 8.979 8.619 ( -0.005 -3.780 0.000) 3.780 8.643 ( -0.807 -3.492 0.000) 3.584 9.143 ( 1.954 -2.177 0.000) 2.925 9.233 ( -0.949 -1.445 0.000) 1.729 9.497 ( 2.790 -1.904 0.000) 3.378 9.696 ( 0.795 1.185 0.000) 1.427 9.757 ( -6.036 -1.227 0.000) 6.160 9.865 ( -4.879 1.724 0.000) 5.174 10.001 ( -0.287 -1.842 0.000) 1.864 10.037 ( -1.620 -1.694 0.000) 2.344 10.442 ( 2.573 7.712 0.000) 8.130 10.500 ( 0.618 8.667 0.000) 8.689 10.663 ( 4.794 1.947 0.000) 5.174 10.721 ( 2.464 2.763 0.000) 3.702 10.744 ( 1.036 2.136 0.000) 2.374 10.771 ( -1.773 2.335 0.000) 2.931 10.845 ( -1.269 0.333 0.000) 1.312 10.871 ( -0.824 0.758 0.000) 1.120 12.718 ( 1.574 3.299 0.000) 3.656 12.726 ( 1.187 3.496 0.000) 3.692 12.795 ( 3.904 2.673 0.000) 4.731 12.809 ( 3.758 2.983 0.000) 4.798 12.991 ( -5.649 1.104 0.000) 5.756 13.006 ( -5.846 1.617 0.000) 6.065 13.158 ( -1.647 -1.058 0.000) 1.958 13.166 ( -1.934 -0.636 0.000) 2.035 13.936 ( 0.984 0.412 0.000) 1.067 13.948 ( 0.484 0.300 0.000) 0.569 13.993 ( 1.530 -0.003 0.000) 1.530 14.023 ( 1.994 0.598 0.000) 2.081 14.047 ( -1.194 0.525 0.000) 1.305 14.079 ( 1.511 0.658 0.000) 1.648 14.100 ( -1.035 -0.117 0.000) 1.041 14.164 ( -1.997 0.085 0.000) 1.999 ======================= Grid point 27 (15/42) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( -5.259 0.218 0.000) 5.264 2.457 ( 5.259 0.218 0.000) 5.264 2.532 ( -3.891 -9.494 0.000) 10.260 2.532 ( 3.891 -9.494 0.000) 10.260 2.792 ( -1.520 6.970 0.000) 7.134 2.792 ( 1.520 6.970 0.000) 7.134 2.869 ( -3.072 3.945 0.000) 5.000 2.869 ( 3.072 3.945 0.000) 5.000 3.053 ( -6.477 2.344 0.000) 6.889 3.053 ( 6.477 2.344 0.000) 6.889 3.344 ( -4.754 2.159 0.000) 5.221 3.344 ( 4.754 2.159 0.000) 5.221 3.500 ( -4.472 2.085 0.000) 4.934 3.500 ( 4.472 2.085 0.000) 4.934 3.603 ( -2.746 -0.769 0.000) 2.852 3.603 ( 2.746 -0.769 0.000) 2.852 3.795 ( -2.123 -1.719 0.000) 2.732 3.795 ( 2.123 -1.719 0.000) 2.732 3.986 ( -4.285 -4.069 0.000) 5.909 3.986 ( 4.285 -4.069 0.000) 5.909 4.138 ( -2.031 -4.126 0.000) 4.598 4.138 ( 2.031 -4.126 0.000) 4.598 4.429 ( -1.985 -11.026 0.000) 11.203 4.429 ( 1.985 -11.026 0.000) 11.203 5.232 ( -13.137 5.635 0.000) 14.295 5.232 ( 13.137 5.635 0.000) 14.295 5.866 ( -2.035 1.391 0.000) 2.465 5.866 ( 2.035 1.391 0.000) 2.465 5.941 ( -9.694 1.450 0.000) 9.802 5.941 ( 9.694 1.450 0.000) 9.802 6.413 ( -3.938 -2.540 0.000) 4.686 6.413 ( 3.938 -2.540 0.000) 4.686 7.460 ( -4.511 1.131 0.000) 4.651 7.460 ( 4.511 1.131 0.000) 4.651 8.013 ( -12.172 0.825 0.000) 12.199 8.013 ( 12.172 0.825 0.000) 12.199 8.173 ( -7.572 5.036 0.000) 9.094 8.173 ( 7.572 5.036 0.000) 9.094 8.626 ( -0.723 -3.759 0.000) 3.828 8.626 ( 0.723 -3.759 0.000) 3.828 9.193 ( -2.688 -1.136 0.000) 2.918 9.193 ( 2.688 -1.136 0.000) 2.918 9.596 ( -6.510 -1.851 0.000) 6.768 9.596 ( 6.510 -1.851 0.000) 6.768 9.776 ( -3.837 2.020 0.000) 4.336 9.776 ( 3.837 2.020 0.000) 4.336 10.009 ( -1.014 -1.502 0.000) 1.812 10.009 ( 1.014 -1.502 0.000) 1.812 10.487 ( -1.718 8.648 0.000) 8.817 10.487 ( 1.718 8.648 0.000) 8.817 10.730 ( -1.987 1.653 0.000) 2.585 10.730 ( 1.987 1.653 0.000) 2.585 10.755 ( -1.136 2.356 0.000) 2.615 10.755 ( 1.136 2.356 0.000) 2.615 10.845 ( -1.376 1.596 0.000) 2.107 10.845 ( 1.376 1.596 0.000) 2.107 12.737 ( -0.184 3.731 0.000) 3.735 12.737 ( 0.184 3.731 0.000) 3.735 12.882 ( -4.353 2.331 0.000) 4.938 12.882 ( 4.353 2.331 0.000) 4.938 12.898 ( -4.384 2.780 0.000) 5.191 12.898 ( 4.384 2.780 0.000) 5.191 13.143 ( -0.212 -0.367 0.000) 0.424 13.143 ( 0.212 -0.367 0.000) 0.424 13.950 ( -0.329 0.276 0.000) 0.430 13.950 ( 0.329 0.276 0.000) 0.430 14.021 ( -1.282 0.228 0.000) 1.303 14.021 ( 1.282 0.228 0.000) 1.303 14.065 ( -1.943 0.189 0.000) 1.952 14.065 ( 1.943 0.189 0.000) 1.952 14.122 ( -2.170 0.515 0.000) 2.230 14.122 ( 2.170 0.515 0.000) 2.230 ======================= Grid point 36 (16/42) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( -1.072 -1.072 0.000) 1.516 2.223 ( 9.669 9.669 0.000) 13.674 2.285 ( 8.646 8.646 0.000) 12.227 2.465 ( 0.792 0.792 0.000) 1.119 2.666 ( 9.391 9.391 0.000) 13.280 2.670 ( 11.182 11.182 0.000) 15.814 2.746 ( 4.673 4.673 0.000) 6.608 2.953 ( 0.890 0.890 0.000) 1.259 2.956 ( 0.611 0.611 0.000) 0.864 3.246 ( 3.181 3.181 0.000) 4.499 3.285 ( -1.855 -1.855 0.000) 2.624 3.389 ( 0.550 0.550 0.000) 0.778 3.509 ( 2.455 2.455 0.000) 3.472 3.590 ( -0.956 -0.956 0.000) 1.351 3.627 ( -0.286 -0.286 0.000) 0.404 3.690 ( -3.120 -3.120 0.000) 4.413 3.724 ( -0.495 -0.495 0.000) 0.700 3.801 ( -2.763 -2.763 0.000) 3.907 3.817 ( -0.213 -0.213 0.000) 0.302 3.907 ( -1.939 -1.939 0.000) 2.742 4.104 ( 5.221 5.221 0.000) 7.384 4.262 ( -0.962 -0.962 0.000) 1.361 4.280 ( -5.831 -5.831 0.000) 8.246 4.387 ( -6.435 -6.435 0.000) 9.101 4.712 ( 12.243 12.243 0.000) 17.315 5.275 ( 16.191 16.191 0.000) 22.897 5.383 ( 9.645 9.645 0.000) 13.640 5.787 ( 5.533 5.533 0.000) 7.825 6.110 ( -4.985 -4.985 0.000) 7.050 6.350 ( -6.967 -6.967 0.000) 9.853 6.396 ( -8.030 -8.030 0.000) 11.356 6.685 ( -7.731 -7.731 0.000) 10.934 7.288 ( 3.241 3.241 0.000) 4.584 7.520 ( 6.780 6.780 0.000) 9.588 7.711 ( 2.215 2.215 0.000) 3.132 8.019 ( 7.564 7.564 0.000) 10.697 8.373 ( -6.214 -6.214 0.000) 8.788 8.503 ( -1.853 -1.853 0.000) 2.620 8.533 ( -4.147 -4.147 0.000) 5.864 8.598 ( -1.894 -1.894 0.000) 2.678 9.099 ( 0.397 0.397 0.000) 0.561 9.224 ( 1.041 1.041 0.000) 1.472 9.450 ( -1.756 -1.756 0.000) 2.483 9.697 ( 2.152 2.152 0.000) 3.044 9.821 ( -6.009 -6.009 0.000) 8.498 9.955 ( -1.240 -1.240 0.000) 1.753 9.975 ( -2.433 -2.433 0.000) 3.440 10.026 ( -1.041 -1.041 0.000) 1.473 10.501 ( 4.900 4.900 0.000) 6.930 10.592 ( 4.242 4.242 0.000) 5.999 10.623 ( 5.647 5.647 0.000) 7.986 10.724 ( 4.244 4.244 0.000) 6.002 10.758 ( 0.137 0.137 0.000) 0.193 10.826 ( -0.728 -0.728 0.000) 1.029 10.870 ( 0.993 0.993 0.000) 1.404 10.873 ( 0.072 0.072 0.000) 0.102 12.736 ( 2.940 2.940 0.000) 4.158 12.754 ( 3.012 3.012 0.000) 4.260 12.781 ( 3.005 3.005 0.000) 4.249 12.804 ( 3.191 3.191 0.000) 4.513 13.068 ( -2.443 -2.443 0.000) 3.455 13.101 ( -2.222 -2.222 0.000) 3.142 13.153 ( -2.043 -2.043 0.000) 2.890 13.179 ( -1.766 -1.766 0.000) 2.498 13.930 ( 0.821 0.821 0.000) 1.162 13.945 ( 0.782 0.782 0.000) 1.106 13.975 ( 0.884 0.884 0.000) 1.250 14.006 ( 1.474 1.474 0.000) 2.084 14.070 ( 1.100 1.100 0.000) 1.555 14.073 ( -0.664 -0.664 0.000) 0.939 14.106 ( -0.233 -0.233 0.000) 0.329 14.187 ( -0.821 -0.821 0.000) 1.161 ======================= Grid point 37 (17/42) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 1.614 -7.574 0.000) 7.744 2.337 ( -0.294 -7.974 0.000) 7.979 2.446 ( 7.191 5.301 0.000) 8.934 2.509 ( 4.094 4.148 0.000) 5.828 2.814 ( 4.758 3.132 0.000) 5.696 2.862 ( 8.604 6.705 0.000) 10.908 2.894 ( 5.582 9.328 0.000) 10.871 2.954 ( 3.553 6.118 0.000) 7.075 3.029 ( 4.677 3.162 0.000) 5.646 3.225 ( -3.176 2.610 0.000) 4.111 3.326 ( 3.240 3.765 0.000) 4.967 3.395 ( -0.137 2.295 0.000) 2.299 3.546 ( -0.224 -0.551 0.000) 0.594 3.561 ( -2.824 -0.604 0.000) 2.888 3.591 ( -2.877 -2.707 0.000) 3.951 3.628 ( -2.046 -1.637 0.000) 2.620 3.707 ( -0.477 -2.481 0.000) 2.527 3.762 ( 0.818 -4.319 0.000) 4.396 3.822 ( -1.070 -3.337 0.000) 3.505 3.885 ( 1.816 -3.582 0.000) 4.017 4.102 ( -4.742 -3.698 0.000) 6.013 4.138 ( -6.762 -6.960 0.000) 9.704 4.225 ( -2.035 -6.935 0.000) 7.227 4.279 ( -4.145 -9.083 0.000) 9.984 5.044 ( 18.547 11.892 0.000) 22.032 5.471 ( 2.573 10.275 0.000) 10.593 5.639 ( 14.547 4.030 0.000) 15.095 5.887 ( 3.864 4.443 0.000) 5.889 6.003 ( -5.168 -3.541 0.000) 6.264 6.151 ( -10.350 -0.743 0.000) 10.377 6.310 ( -1.699 -7.375 0.000) 7.569 6.509 ( -9.459 -4.901 0.000) 10.654 7.386 ( 6.233 3.633 0.000) 7.214 7.596 ( -0.829 6.596 0.000) 6.647 7.805 ( 8.357 -0.791 0.000) 8.394 8.161 ( 6.511 6.712 0.000) 9.352 8.213 ( -9.563 -3.740 0.000) 10.268 8.388 ( -6.062 2.738 0.000) 6.651 8.527 ( 0.562 -4.926 0.000) 4.958 8.569 ( -1.307 -3.362 0.000) 3.608 9.138 ( 3.139 1.564 0.000) 3.507 9.243 ( -0.191 2.172 0.000) 2.180 9.448 ( 2.242 -2.921 0.000) 3.682 9.681 ( -7.161 -4.066 0.000) 8.235 9.754 ( 2.897 2.119 0.000) 3.589 9.892 ( -3.822 1.116 0.000) 3.982 9.962 ( 0.278 -2.157 0.000) 2.174 10.004 ( -1.310 -1.447 0.000) 1.952 10.583 ( 3.472 6.021 0.000) 6.950 10.652 ( 1.546 5.893 0.000) 6.093 10.718 ( 2.854 3.660 0.000) 4.641 10.765 ( 1.742 1.505 0.000) 2.302 10.798 ( 1.156 2.485 0.000) 2.741 10.803 ( -0.053 1.463 0.000) 1.464 10.870 ( 0.083 2.007 0.000) 2.008 10.891 ( 0.407 1.108 0.000) 1.180 12.790 ( 2.277 3.737 0.000) 4.376 12.803 ( 1.720 4.125 0.000) 4.469 12.849 ( 3.832 2.624 0.000) 4.644 12.873 ( 3.719 3.348 0.000) 5.004 13.007 ( -3.590 0.354 0.000) 3.607 13.035 ( -3.970 1.210 0.000) 4.150 13.129 ( -0.564 -1.813 0.000) 1.899 13.147 ( -1.360 -1.226 0.000) 1.831 13.946 ( 0.738 0.543 0.000) 0.917 13.956 ( 0.318 0.485 0.000) 0.580 13.998 ( 1.382 0.523 0.000) 1.477 14.038 ( 1.629 0.922 0.000) 1.872 14.053 ( -1.192 0.036 0.000) 1.193 14.088 ( 0.008 0.133 0.000) 0.133 14.105 ( 0.760 0.752 0.000) 1.069 14.165 ( -1.361 -0.036 0.000) 1.361 ======================= Grid point 38 (18/42) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( -3.880 -11.861 0.000) 12.480 2.277 ( 3.880 -11.861 0.000) 12.480 2.544 ( -1.834 5.514 0.000) 5.811 2.544 ( 1.834 5.514 0.000) 5.811 2.885 ( -2.128 3.718 0.000) 4.284 2.885 ( 2.128 3.718 0.000) 4.284 3.006 ( -2.272 7.924 0.000) 8.243 3.006 ( 2.272 7.924 0.000) 8.243 3.137 ( -5.600 4.404 0.000) 7.124 3.137 ( 5.600 4.404 0.000) 7.124 3.378 ( -1.851 0.967 0.000) 2.089 3.378 ( 1.851 0.967 0.000) 2.089 3.516 ( -1.259 0.257 0.000) 1.285 3.516 ( 1.259 0.257 0.000) 1.285 3.583 ( -2.129 -0.804 0.000) 2.276 3.583 ( 2.129 -0.804 0.000) 2.276 3.735 ( -2.938 -4.033 0.000) 4.989 3.735 ( 2.938 -4.033 0.000) 4.989 3.886 ( -5.247 -5.814 0.000) 7.832 3.886 ( 5.247 -5.814 0.000) 7.832 4.037 ( -2.789 -6.148 0.000) 6.751 4.037 ( 2.789 -6.148 0.000) 6.751 4.220 ( -1.560 -9.182 0.000) 9.313 4.220 ( 1.560 -9.182 0.000) 9.313 5.370 ( -12.426 8.063 0.000) 14.813 5.370 ( 12.426 8.063 0.000) 14.813 5.870 ( -7.061 -1.232 0.000) 7.167 5.870 ( 7.061 -1.232 0.000) 7.167 5.987 ( -4.773 3.059 0.000) 5.669 5.987 ( 4.773 3.059 0.000) 5.669 6.345 ( -5.675 -4.089 0.000) 6.995 6.345 ( 5.675 -4.089 0.000) 6.995 7.516 ( -6.115 4.437 0.000) 7.555 7.516 ( 6.115 4.437 0.000) 7.555 8.006 ( -10.813 -1.905 0.000) 10.980 8.006 ( 10.813 -1.905 0.000) 10.980 8.278 ( -5.402 5.167 0.000) 7.475 8.278 ( 5.402 5.167 0.000) 7.475 8.544 ( -1.131 -3.915 0.000) 4.075 8.544 ( 1.131 -3.915 0.000) 4.075 9.205 ( -3.132 2.108 0.000) 3.775 9.205 ( 3.132 2.108 0.000) 3.775 9.540 ( -6.400 -3.727 0.000) 7.406 9.540 ( 6.400 -3.727 0.000) 7.406 9.819 ( -3.504 2.226 0.000) 4.151 9.819 ( 3.504 2.226 0.000) 4.151 9.978 ( -1.215 -1.588 0.000) 2.000 9.978 ( 1.215 -1.588 0.000) 2.000 10.641 ( -2.196 6.296 0.000) 6.668 10.641 ( 2.196 6.296 0.000) 6.668 10.762 ( -2.141 1.480 0.000) 2.603 10.762 ( 2.141 1.480 0.000) 2.603 10.811 ( -1.498 3.141 0.000) 3.480 10.811 ( 1.498 3.141 0.000) 3.480 10.883 ( -0.994 2.044 0.000) 2.273 10.883 ( 0.994 2.044 0.000) 2.273 12.817 ( -0.340 4.205 0.000) 4.219 12.817 ( 0.340 4.205 0.000) 4.219 12.927 ( -3.602 2.026 0.000) 4.133 12.927 ( 3.602 2.026 0.000) 4.133 12.954 ( -3.727 2.726 0.000) 4.618 12.954 ( 3.727 2.726 0.000) 4.618 13.128 ( -0.472 -1.187 0.000) 1.277 13.128 ( 0.472 -1.187 0.000) 1.277 13.956 ( -0.302 0.399 0.000) 0.500 13.956 ( 0.302 0.399 0.000) 0.500 14.026 ( -1.407 0.328 0.000) 1.444 14.026 ( 1.407 0.328 0.000) 1.444 14.070 ( -1.396 0.325 0.000) 1.433 14.070 ( 1.396 0.325 0.000) 1.433 14.134 ( -1.680 0.685 0.000) 1.814 14.134 ( 1.680 0.685 0.000) 1.814 ======================= Grid point 48 (19/42) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( -3.748 -3.748 0.000) 5.301 2.176 ( -6.974 -6.974 0.000) 9.862 2.574 ( 6.671 6.671 0.000) 9.434 2.626 ( 5.542 5.542 0.000) 7.838 2.886 ( 4.172 4.172 0.000) 5.900 3.002 ( 6.468 6.468 0.000) 9.147 3.009 ( 2.270 2.270 0.000) 3.211 3.077 ( 3.590 3.590 0.000) 5.077 3.107 ( 5.855 5.855 0.000) 8.280 3.246 ( 0.099 0.099 0.000) 0.140 3.376 ( -0.533 -0.533 0.000) 0.754 3.427 ( -0.840 -0.840 0.000) 1.188 3.525 ( -0.115 -0.115 0.000) 0.163 3.543 ( -0.717 -0.717 0.000) 1.014 3.554 ( -0.066 -0.066 0.000) 0.093 3.601 ( -0.449 -0.449 0.000) 0.634 3.667 ( -3.404 -3.404 0.000) 4.814 3.687 ( 0.023 0.023 0.000) 0.032 3.747 ( -3.753 -3.753 0.000) 5.308 3.850 ( 0.036 0.036 0.000) 0.051 3.942 ( -9.430 -9.430 0.000) 13.337 4.019 ( -6.065 -6.065 0.000) 8.577 4.119 ( -3.885 -3.885 0.000) 5.494 4.136 ( -4.904 -4.904 0.000) 6.935 5.301 ( 13.197 13.197 0.000) 18.663 5.640 ( 2.714 2.714 0.000) 3.837 5.692 ( 4.022 4.022 0.000) 5.689 5.916 ( -4.555 -4.555 0.000) 6.441 5.975 ( 3.914 3.914 0.000) 5.536 6.152 ( -3.578 -3.578 0.000) 5.060 6.181 ( -0.460 -0.460 0.000) 0.650 6.392 ( -6.580 -6.580 0.000) 9.306 7.490 ( 6.565 6.565 0.000) 9.284 7.748 ( 3.993 3.993 0.000) 5.647 7.754 ( 0.039 0.039 0.000) 0.055 8.099 ( -7.489 -7.489 0.000) 10.591 8.282 ( 5.337 5.337 0.000) 7.548 8.432 ( -0.762 -0.762 0.000) 1.077 8.449 ( -0.513 -0.513 0.000) 0.726 8.518 ( -1.921 -1.921 0.000) 2.716 9.192 ( 3.525 3.525 0.000) 4.985 9.297 ( 1.972 1.972 0.000) 2.788 9.396 ( -1.190 -1.190 0.000) 1.684 9.573 ( -6.125 -6.125 0.000) 8.662 9.808 ( 2.894 2.894 0.000) 4.093 9.910 ( -0.754 -0.754 0.000) 1.066 9.920 ( -0.478 -0.478 0.000) 0.677 9.976 ( -1.489 -1.489 0.000) 2.106 10.677 ( 3.515 3.515 0.000) 4.970 10.729 ( 2.107 2.107 0.000) 2.980 10.766 ( 0.596 0.596 0.000) 0.844 10.803 ( -0.281 -0.281 0.000) 0.397 10.819 ( 3.845 3.845 0.000) 5.438 10.861 ( 2.363 2.363 0.000) 3.342 10.905 ( 1.044 1.044 0.000) 1.476 10.911 ( 0.917 0.917 0.000) 1.297 12.859 ( 2.902 2.902 0.000) 4.103 12.882 ( 3.087 3.087 0.000) 4.366 12.894 ( 2.268 2.268 0.000) 3.208 12.939 ( 3.231 3.231 0.000) 4.569 13.000 ( -1.176 -1.176 0.000) 1.663 13.046 ( -0.689 -0.689 0.000) 0.974 13.094 ( -1.124 -1.124 0.000) 1.589 13.120 ( -1.420 -1.420 0.000) 2.008 13.957 ( 0.510 0.510 0.000) 0.722 13.964 ( 0.225 0.225 0.000) 0.318 14.013 ( 0.936 0.936 0.000) 1.323 14.048 ( -0.564 -0.564 0.000) 0.798 14.058 ( 1.024 1.024 0.000) 1.448 14.087 ( -0.266 -0.266 0.000) 0.376 14.125 ( 1.131 1.131 0.000) 1.600 14.161 ( -0.456 -0.456 0.000) 0.645 ======================= Grid point 49 (20/42) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( -2.200 -7.158 0.000) 7.489 2.082 ( 2.200 -7.158 0.000) 7.489 2.670 ( -1.831 6.303 0.000) 6.563 2.670 ( 1.831 6.303 0.000) 6.563 2.969 ( -3.808 4.641 0.000) 6.004 2.969 ( 3.808 4.641 0.000) 6.004 3.118 ( -3.786 1.216 0.000) 3.976 3.118 ( 3.786 1.216 0.000) 3.976 3.193 ( -6.175 2.950 0.000) 6.843 3.193 ( 6.175 2.950 0.000) 6.843 3.376 ( -3.001 -1.932 0.000) 3.570 3.376 ( 3.001 -1.932 0.000) 3.570 3.538 ( -0.349 2.588 0.000) 2.611 3.538 ( 0.349 2.588 0.000) 2.611 3.581 ( -2.191 0.752 0.000) 2.317 3.581 ( 2.191 0.752 0.000) 2.317 3.657 ( -3.409 -3.221 0.000) 4.690 3.657 ( 3.409 -3.221 0.000) 4.690 3.770 ( -6.037 -5.583 0.000) 8.223 3.770 ( 6.037 -5.583 0.000) 8.223 3.907 ( -4.358 -5.856 0.000) 7.299 3.907 ( 4.358 -5.856 0.000) 7.299 4.082 ( -0.407 -4.669 0.000) 4.687 4.082 ( 0.407 -4.669 0.000) 4.687 5.538 ( -9.734 8.351 0.000) 12.825 5.538 ( 9.734 8.351 0.000) 12.825 5.816 ( -5.760 -4.153 0.000) 7.101 5.816 ( 5.760 -4.153 0.000) 7.101 6.053 ( -4.205 3.213 0.000) 5.292 6.053 ( 4.205 3.213 0.000) 5.292 6.262 ( -6.002 -3.949 0.000) 7.185 6.262 ( 6.002 -3.949 0.000) 7.185 7.631 ( -7.060 6.831 0.000) 9.824 7.631 ( 7.060 6.831 0.000) 9.824 7.930 ( -9.123 -5.580 0.000) 10.694 7.930 ( 9.123 -5.580 0.000) 10.694 8.371 ( -3.650 4.011 0.000) 5.423 8.371 ( 3.650 4.011 0.000) 5.423 8.483 ( -1.805 -2.308 0.000) 2.930 8.483 ( 1.805 -2.308 0.000) 2.930 9.267 ( -3.620 3.846 0.000) 5.282 9.267 ( 3.620 3.846 0.000) 5.282 9.453 ( -5.520 -4.822 0.000) 7.330 9.453 ( 5.520 -4.822 0.000) 7.330 9.863 ( -2.654 2.184 0.000) 3.437 9.863 ( 2.654 2.184 0.000) 3.437 9.945 ( -1.605 -1.738 0.000) 2.365 9.945 ( 1.605 -1.738 0.000) 2.365 10.728 ( -1.654 2.557 0.000) 3.045 10.728 ( 1.654 2.557 0.000) 3.045 10.788 ( -1.274 1.072 0.000) 1.665 10.788 ( 1.274 1.072 0.000) 1.665 10.873 ( -1.292 2.770 0.000) 3.056 10.873 ( 1.292 2.770 0.000) 3.056 10.918 ( -0.366 1.218 0.000) 1.272 10.918 ( 0.366 1.218 0.000) 1.272 12.896 ( -0.739 3.476 0.000) 3.554 12.896 ( 0.739 3.476 0.000) 3.554 12.957 ( -2.885 0.808 0.000) 2.996 12.957 ( 2.885 0.808 0.000) 2.996 13.003 ( -2.977 2.149 0.000) 3.672 13.003 ( 2.977 2.149 0.000) 3.672 13.096 ( -0.853 -1.989 0.000) 2.165 13.096 ( 0.853 -1.989 0.000) 2.165 13.964 ( -0.219 0.328 0.000) 0.395 13.964 ( 0.219 0.328 0.000) 0.395 14.032 ( -0.917 0.234 0.000) 0.946 14.032 ( 0.917 0.234 0.000) 0.946 14.077 ( -0.757 0.304 0.000) 0.816 14.077 ( 0.757 0.304 0.000) 0.816 14.147 ( -0.951 0.489 0.000) 1.069 14.147 ( 0.951 0.489 0.000) 1.069 ======================= Grid point 65 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 0.000) 0.000 2.745 ( -0.000 -0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.062 ( -0.000 -0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.285 ( -0.000 -0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.297 ( -0.000 -0.000 0.000) 0.000 3.297 ( 0.000 0.000 0.000) 0.000 3.598 ( -0.000 -0.000 0.000) 0.000 3.598 ( 0.000 0.000 0.000) 0.000 3.606 ( -0.000 -0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.667 ( 0.000 0.000 0.000) 0.000 5.730 ( 0.000 0.000 0.000) 0.000 5.730 ( 0.000 0.000 0.000) 0.000 6.094 ( 0.000 0.000 0.000) 0.000 6.094 ( 0.000 0.000 0.000) 0.000 6.212 ( -0.000 -0.000 0.000) 0.000 6.212 ( 0.000 0.000 0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 7.748 ( 0.000 0.000 0.000) 0.000 7.825 ( -0.000 -0.000 0.000) 0.000 7.825 ( 0.000 0.000 0.000) 0.000 8.427 ( 0.000 0.000 0.000) 0.000 8.427 ( 0.000 0.000 0.000) 0.000 8.446 ( -0.000 -0.000 0.000) 0.000 8.446 ( 0.000 0.000 0.000) 0.000 9.342 ( -0.000 -0.000 0.000) 0.000 9.342 ( 0.000 0.000 0.000) 0.000 9.367 ( 0.000 0.000 0.000) 0.000 9.367 ( 0.000 0.000 0.000) 0.000 9.899 ( -0.000 -0.000 0.000) 0.000 9.899 ( 0.000 0.000 0.000) 0.000 9.913 ( 0.000 0.000 0.000) 0.000 9.913 ( 0.000 0.000 0.000) 0.000 10.752 ( 0.000 0.000 0.000) 0.000 10.752 ( 0.000 0.000 0.000) 0.000 10.800 ( 0.000 0.000 0.000) 0.000 10.800 ( 0.000 0.000 0.000) 0.000 10.905 ( 0.000 0.000 0.000) 0.000 10.905 ( 0.000 0.000 0.000) 0.000 10.929 ( 0.000 0.000 0.000) 0.000 10.929 ( 0.000 0.000 0.000) 0.000 12.940 ( 0.000 0.000 0.000) 0.000 12.940 ( 0.000 0.000 0.000) 0.000 12.959 ( 0.000 0.000 0.000) 0.000 12.959 ( 0.000 0.000 0.000) 0.000 13.035 ( -0.000 -0.000 0.000) 0.000 13.035 ( 0.000 0.000 0.000) 0.000 13.063 ( 0.000 0.000 0.000) 0.000 13.063 ( 0.000 0.000 0.000) 0.000 13.968 ( 0.000 0.000 0.000) 0.000 13.968 ( 0.000 0.000 0.000) 0.000 14.035 ( 0.000 0.000 0.000) 0.000 14.035 ( 0.000 0.000 0.000) 0.000 14.080 ( 0.000 0.000 0.000) 0.000 14.080 ( 0.000 0.000 0.000) 0.000 14.152 ( 0.000 0.000 0.000) 0.000 14.152 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 121 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( -0.000 -0.000 34.447) 34.447 0.645 ( 0.000 0.000 34.433) 34.433 1.082 ( 0.000 -0.000 55.651) 55.651 1.232 ( 0.000 0.000 -30.892) 30.892 1.249 ( 0.000 0.000 -27.403) 27.403 2.132 ( 0.000 0.000 -54.922) 54.922 2.158 ( 0.000 0.000 19.046) 19.046 2.173 ( 0.000 0.000 18.981) 18.981 2.432 ( -0.000 -0.000 -10.795) 10.795 2.444 ( 0.000 0.000 -10.482) 10.482 3.232 ( -0.000 -0.000 3.078) 3.078 3.291 ( 0.000 0.000 0.832) 0.832 3.295 ( 0.000 0.000 -3.504) 3.504 3.296 ( -0.000 -0.000 1.402) 1.402 3.535 ( -0.000 -0.000 9.104) 9.104 3.649 ( 0.000 0.000 -4.381) 4.381 3.720 ( 0.000 0.000 -0.478) 0.478 3.737 ( 0.000 0.000 -1.816) 1.816 3.762 ( -0.000 -0.000 0.900) 0.900 3.776 ( -0.000 -0.000 -0.699) 0.699 3.850 ( 0.000 -0.000 2.451) 2.451 3.892 ( 0.000 0.000 -1.840) 1.840 3.982 ( -0.000 -0.000 9.557) 9.557 4.209 ( -0.000 -0.000 -14.849) 14.849 4.324 ( 0.000 0.000 37.906) 37.906 4.768 ( 0.000 0.000 14.123) 14.123 4.860 ( 0.000 0.000 -12.508) 12.508 5.135 ( 0.000 0.000 -31.466) 31.466 6.456 ( 0.000 -0.000 21.175) 21.175 6.769 ( 0.000 0.000 -12.715) 12.715 7.047 ( 0.000 0.000 4.828) 4.828 7.109 ( 0.000 0.000 4.574) 4.574 7.115 ( 0.000 0.000 -2.663) 2.663 7.244 ( 0.000 0.000 -10.069) 10.069 7.608 ( 0.000 0.000 7.450) 7.450 7.709 ( 0.000 -0.000 -3.719) 3.719 8.498 ( 0.000 -0.000 1.964) 1.964 8.545 ( 0.000 0.000 -3.032) 3.032 8.653 ( 0.000 0.000 2.461) 2.461 8.688 ( 0.000 -0.000 -1.356) 1.356 9.729 ( 0.000 0.000 0.707) 0.707 9.734 ( 0.000 0.000 1.040) 1.040 9.743 ( 0.000 0.000 -0.708) 0.708 9.755 ( 0.000 0.000 -1.026) 1.026 10.048 ( 0.000 0.000 -0.321) 0.321 10.055 ( 0.000 0.000 -1.088) 1.088 10.135 ( 0.000 0.000 2.746) 2.746 10.164 ( 0.000 0.000 2.560) 2.560 10.177 ( 0.000 0.000 -1.688) 1.688 10.213 ( 0.000 0.000 -2.581) 2.581 10.278 ( -0.000 -0.000 1.051) 1.051 10.294 ( 0.000 0.000 -0.797) 0.797 10.829 ( 0.000 0.000 1.579) 1.579 10.863 ( -0.000 -0.000 -1.946) 1.946 10.912 ( 0.000 0.000 0.630) 0.630 10.918 ( 0.000 0.000 -0.140) 0.140 12.609 ( 0.000 0.000 0.085) 0.085 12.612 ( 0.000 0.000 -0.350) 0.350 12.639 ( 0.000 0.000 0.985) 0.985 12.655 ( 0.000 0.000 -0.730) 0.730 13.471 ( 0.000 -0.000 0.354) 0.354 13.472 ( 0.000 -0.000 0.392) 0.392 13.478 ( 0.000 0.000 -0.350) 0.350 13.480 ( 0.000 0.000 -0.398) 0.398 13.859 ( 0.000 0.000 0.095) 0.095 13.862 ( 0.000 0.000 -0.273) 0.273 13.873 ( 0.000 0.000 0.238) 0.238 13.876 ( 0.000 0.000 -0.099) 0.099 13.942 ( -0.000 -0.000 2.644) 2.644 14.007 ( 0.000 0.000 -4.385) 4.385 14.178 ( 0.000 0.000 4.203) 4.203 14.240 ( 0.000 0.000 -2.411) 2.411 ======================= Grid point 122 (23/42) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 21.438 0.000 21.282) 30.207 0.985 ( 27.863 0.000 20.788) 34.763 1.339 ( 10.096 0.000 -27.925) 29.694 1.419 ( 18.752 0.000 -19.671) 27.177 1.622 ( 39.758 0.000 33.536) 52.013 2.238 ( 7.200 0.000 17.477) 18.902 2.267 ( 9.123 0.000 17.424) 19.668 2.396 ( 23.565 0.000 -41.803) 47.987 2.513 ( 7.051 0.000 -10.631) 12.757 2.529 ( 8.139 0.000 -10.223) 13.067 3.212 ( -1.365 0.000 2.318) 2.690 3.231 ( -3.991 0.000 0.270) 4.000 3.308 ( 1.071 0.000 0.795) 1.334 3.330 ( 2.463 0.000 -2.037) 3.196 3.554 ( 1.084 0.000 6.478) 6.568 3.646 ( -0.618 0.000 -3.758) 3.809 3.703 ( -1.222 0.000 -0.785) 1.452 3.722 ( -1.198 0.000 -2.098) 2.416 3.780 ( 1.289 0.000 0.099) 1.293 3.781 ( 0.778 0.000 0.003) 0.778 3.849 ( 0.012 0.000 2.121) 2.121 3.888 ( -0.268 0.000 -1.793) 1.813 4.027 ( 4.492 0.000 9.053) 10.107 4.240 ( 2.974 0.000 -13.640) 13.961 4.405 ( 7.822 0.000 35.396) 36.250 4.763 ( -0.633 0.000 11.370) 11.388 4.882 ( 2.218 0.000 -7.733) 8.045 5.167 ( 3.218 0.000 -30.554) 30.723 6.452 ( -0.537 0.000 19.444) 19.452 6.753 ( -2.630 0.000 -13.365) 13.621 7.058 ( -1.010 0.000 3.774) 3.907 7.109 ( -0.745 0.000 -0.707) 1.027 7.129 ( 1.563 0.000 3.623) 3.946 7.267 ( 1.088 0.000 -9.892) 9.951 7.556 ( -3.444 0.000 5.882) 6.816 7.609 ( -3.842 0.000 0.630) 3.893 8.506 ( 0.564 0.000 2.130) 2.203 8.560 ( 0.651 0.000 -3.655) 3.713 8.672 ( 1.097 0.000 2.037) 2.314 8.706 ( 1.447 0.000 -1.510) 2.092 9.596 ( -8.642 0.000 1.205) 8.725 9.627 ( -7.773 0.000 -2.086) 8.048 9.725 ( -3.158 0.000 2.888) 4.279 9.772 ( -1.275 0.000 -2.143) 2.494 10.061 ( -2.191 0.000 1.008) 2.412 10.079 ( 0.901 0.000 -1.117) 1.435 10.141 ( -0.596 0.000 0.821) 1.015 10.149 ( 0.263 0.000 -0.150) 0.302 10.183 ( 1.451 0.000 1.716) 2.247 10.222 ( -0.602 0.000 -1.780) 1.879 10.266 ( 2.204 0.000 2.970) 3.698 10.307 ( 3.513 0.000 -1.361) 3.767 10.814 ( -1.283 0.000 1.417) 1.911 10.846 ( -1.987 0.000 -1.706) 2.619 10.926 ( 0.365 0.000 -0.189) 0.411 10.928 ( 0.441 0.000 -0.558) 0.711 12.610 ( 0.190 0.000 0.143) 0.238 12.616 ( 0.237 0.000 -0.435) 0.495 12.643 ( 0.395 0.000 0.906) 0.989 12.658 ( 0.342 0.000 -0.706) 0.784 13.415 ( -5.120 0.000 0.451) 5.140 13.424 ( -4.882 0.000 -0.510) 4.909 13.439 ( -3.489 0.000 0.350) 3.506 13.446 ( -3.438 0.000 -0.327) 3.454 13.858 ( 0.338 0.000 0.268) 0.432 13.865 ( 0.601 0.000 -0.549) 0.814 13.893 ( 1.614 0.000 0.771) 1.789 13.904 ( 2.125 0.000 -0.392) 2.160 13.959 ( 1.457 0.000 2.209) 2.646 14.018 ( 0.770 0.000 -4.042) 4.115 14.178 ( -0.161 0.000 3.850) 3.854 14.234 ( -0.520 0.000 -2.167) 2.228 ======================= Grid point 123 (24/42) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 27.263 0.000 6.292) 27.980 1.560 ( 25.025 0.000 -0.062) 25.025 1.623 ( 20.759 0.000 -7.394) 22.036 1.849 ( 22.967 0.000 -16.101) 28.049 2.361 ( 5.528 0.000 18.156) 18.979 2.430 ( 27.194 0.000 20.607) 34.120 2.548 ( 24.801 0.000 13.682) 28.325 2.635 ( 5.700 0.000 -8.939) 10.602 2.742 ( 13.586 0.000 -8.894) 16.238 2.951 ( 26.101 0.000 -21.124) 33.578 3.136 ( -5.109 0.000 2.436) 5.660 3.195 ( -0.508 0.000 -3.747) 3.782 3.357 ( 4.586 0.000 3.081) 5.524 3.421 ( 6.110 0.000 -3.942) 7.271 3.569 ( 0.971 0.000 3.447) 3.581 3.623 ( -0.906 0.000 -2.238) 2.414 3.687 ( 0.348 0.000 -2.300) 2.326 3.694 ( -1.432 0.000 -1.881) 2.364 3.795 ( 0.501 0.000 0.486) 0.698 3.806 ( 0.473 0.000 -0.063) 0.477 3.873 ( 3.489 0.000 -0.363) 3.508 3.894 ( 1.811 0.000 -2.768) 3.308 4.154 ( 8.078 0.000 7.614) 11.101 4.323 ( 5.285 0.000 -9.949) 11.265 4.603 ( 10.479 0.000 24.517) 26.663 4.745 ( -1.109 0.000 7.995) 8.072 4.956 ( 6.103 0.000 0.694) 6.142 5.266 ( 6.901 0.000 -25.015) 25.949 6.426 ( -2.354 0.000 14.044) 14.239 6.654 ( -7.361 0.000 -10.368) 12.715 6.970 ( -7.592 0.000 5.645) 9.460 7.050 ( -6.041 0.000 -2.696) 6.615 7.176 ( 3.418 0.000 3.858) 5.154 7.284 ( 1.769 0.000 -7.383) 7.592 7.536 ( 1.484 0.000 5.001) 5.217 7.604 ( 2.864 0.000 -2.202) 3.613 8.507 ( -0.864 0.000 2.152) 2.319 8.560 ( -1.059 0.000 -3.491) 3.648 8.685 ( 0.029 0.000 2.667) 2.667 8.724 ( 0.001 0.000 -1.612) 1.612 9.428 ( -7.577 0.000 1.730) 7.772 9.473 ( -6.821 0.000 -3.132) 7.506 9.643 ( -4.572 0.000 4.551) 6.451 9.719 ( -3.423 0.000 -3.506) 4.900 9.987 ( -4.446 0.000 1.599) 4.725 10.014 ( -5.342 0.000 -1.178) 5.471 10.128 ( -1.770 0.000 1.607) 2.391 10.161 ( -1.249 0.000 -1.688) 2.100 10.204 ( 1.968 0.000 1.067) 2.238 10.224 ( 1.138 0.000 -0.752) 1.364 10.375 ( 7.097 0.000 1.803) 7.323 10.409 ( 6.032 0.000 -1.549) 6.228 10.777 ( -2.304 0.000 0.970) 2.500 10.797 ( -2.790 0.000 -0.948) 2.946 10.922 ( -0.770 0.000 -0.002) 0.770 10.924 ( -0.755 0.000 -0.290) 0.808 12.617 ( 0.498 0.000 0.190) 0.534 12.622 ( 0.458 0.000 -0.380) 0.595 12.655 ( 0.910 0.000 0.778) 1.198 12.669 ( 0.744 0.000 -0.622) 0.970 13.283 ( -7.751 0.000 0.524) 7.769 13.293 ( -7.816 0.000 -0.533) 7.834 13.351 ( -4.984 0.000 0.286) 4.992 13.357 ( -5.080 0.000 -0.270) 5.087 13.874 ( 1.248 0.000 0.461) 1.331 13.886 ( 1.438 0.000 -0.860) 1.676 13.930 ( 1.946 0.000 1.382) 2.387 13.950 ( 2.410 0.000 -0.777) 2.532 13.987 ( 1.199 0.000 1.486) 1.909 14.029 ( 0.270 0.000 -2.980) 2.992 14.171 ( -0.488 0.000 3.148) 3.185 14.219 ( -1.038 0.000 -1.873) 2.142 ======================= Grid point 124 (25/42) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 24.754 0.000 -0.242) 24.755 1.949 ( 19.078 0.000 -7.634) 20.548 2.127 ( 23.628 0.000 5.917) 24.358 2.273 ( 18.061 0.000 -9.112) 20.229 2.427 ( 3.069 0.000 13.642) 13.983 2.640 ( 0.526 0.000 -7.111) 7.131 2.753 ( 10.366 0.000 10.077) 14.457 2.953 ( 9.420 0.000 -9.535) 13.403 3.033 ( -2.829 0.000 3.668) 4.632 3.110 ( -1.721 0.000 -3.446) 3.852 3.193 ( 15.899 0.000 8.079) 17.834 3.314 ( 4.749 0.000 -3.701) 6.021 3.446 ( 1.887 0.000 3.237) 3.746 3.487 ( 0.128 0.000 -0.555) 0.569 3.607 ( 3.341 0.000 0.210) 3.348 3.624 ( -1.837 0.000 -1.426) 2.326 3.701 ( 3.327 0.000 3.193) 4.611 3.741 ( 2.205 0.000 0.300) 2.225 3.831 ( 4.793 0.000 0.135) 4.795 3.880 ( 10.678 0.000 -2.570) 10.982 3.970 ( 6.233 0.000 -1.395) 6.387 4.038 ( 12.553 0.000 -8.363) 15.084 4.360 ( 14.041 0.000 3.219) 14.405 4.455 ( 8.677 0.000 -5.850) 10.465 4.725 ( 0.247 0.000 7.266) 7.270 4.765 ( 5.426 0.000 2.977) 6.189 5.172 ( 15.513 0.000 10.924) 18.974 5.440 ( 10.256 0.000 -14.950) 18.130 6.339 ( -7.139 0.000 6.926) 9.946 6.464 ( -11.498 0.000 -6.219) 13.072 6.779 ( -11.038 0.000 5.560) 12.359 6.867 ( -11.875 0.000 -3.577) 12.402 7.267 ( 5.597 0.000 3.425) 6.562 7.356 ( 5.112 0.000 -6.197) 8.034 7.604 ( 5.232 0.000 6.258) 8.157 7.697 ( 6.052 0.000 -3.743) 7.116 8.442 ( -6.406 0.000 1.845) 6.667 8.483 ( -7.336 0.000 -2.293) 7.686 8.682 ( 0.074 0.000 1.623) 1.625 8.710 ( -0.938 0.000 -1.190) 1.515 9.316 ( -3.513 0.000 2.243) 4.168 9.374 ( -3.203 0.000 -4.144) 5.238 9.564 ( -2.676 0.000 5.648) 6.250 9.658 ( -2.332 0.000 -4.286) 4.879 9.893 ( -4.916 0.000 0.453) 4.937 9.897 ( -6.089 0.000 0.086) 6.090 10.087 ( -2.088 0.000 1.386) 2.506 10.115 ( -2.651 0.000 -1.364) 2.982 10.240 ( 0.555 0.000 0.180) 0.583 10.243 ( 1.222 0.000 -0.115) 1.227 10.517 ( 6.835 0.000 0.783) 6.880 10.532 ( 6.137 0.000 -0.740) 6.181 10.730 ( -2.228 0.000 0.617) 2.312 10.742 ( -2.496 0.000 -0.627) 2.573 10.897 ( -1.764 0.000 0.132) 1.769 10.900 ( -1.719 0.000 -0.194) 1.730 12.631 ( 0.862 0.000 0.121) 0.871 12.634 ( 0.660 0.000 -0.166) 0.681 12.682 ( 1.890 0.000 0.454) 1.944 12.691 ( 1.595 0.000 -0.421) 1.649 13.120 ( -8.357 0.000 0.392) 8.366 13.127 ( -8.558 0.000 -0.379) 8.566 13.252 ( -4.697 0.000 0.182) 4.700 13.256 ( -4.787 0.000 -0.184) 4.791 13.904 ( 1.623 0.000 0.577) 1.723 13.918 ( 1.607 0.000 -0.930) 1.856 13.967 ( 1.702 0.000 1.549) 2.302 13.994 ( 1.794 0.000 -1.139) 2.126 14.008 ( 1.076 0.000 0.781) 1.329 14.030 ( 0.083 0.000 -1.615) 1.617 14.156 ( -1.129 0.000 2.249) 2.516 14.192 ( -1.678 0.000 -1.474) 2.234 ======================= Grid point 125 (26/42) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 15.958 0.000 1.409) 16.020 2.341 ( 16.962 0.000 -3.632) 17.347 2.489 ( 11.298 0.000 2.040) 11.481 2.498 ( 7.927 0.000 3.578) 8.697 2.535 ( 5.218 0.000 -0.593) 5.251 2.640 ( 0.142 0.000 -6.999) 7.001 2.869 ( -0.134 0.000 8.785) 8.786 2.995 ( 1.470 0.000 1.696) 2.244 3.039 ( -3.110 0.000 -3.947) 5.025 3.113 ( 4.904 0.000 -6.714) 8.314 3.305 ( 0.003 0.000 3.038) 3.038 3.334 ( -2.768 0.000 -0.137) 2.771 3.397 ( -0.301 0.000 2.693) 2.710 3.467 ( -3.740 0.000 -3.590) 5.184 3.579 ( -2.057 0.000 3.868) 4.381 3.622 ( -2.802 0.000 0.433) 2.835 3.750 ( 3.675 0.000 1.417) 3.939 3.792 ( 2.249 0.000 -2.446) 3.323 3.962 ( 5.940 0.000 2.488) 6.440 4.042 ( 3.703 0.000 -5.927) 6.988 4.168 ( 7.802 0.000 2.854) 8.308 4.207 ( 3.844 0.000 -0.493) 3.876 4.655 ( 9.154 0.000 0.353) 9.161 4.672 ( 7.061 0.000 -0.926) 7.121 4.814 ( 14.569 0.000 6.014) 15.762 4.944 ( 15.364 0.000 -7.516) 17.103 5.520 ( 18.020 0.000 7.662) 19.581 5.650 ( 9.798 0.000 -5.730) 11.350 6.118 ( -14.293 0.000 4.545) 14.998 6.216 ( -13.236 0.000 -5.521) 14.341 6.558 ( -10.133 0.000 3.276) 10.650 6.610 ( -12.552 0.000 -2.086) 12.724 7.388 ( 5.995 0.000 2.715) 6.581 7.454 ( 3.652 0.000 -4.130) 5.513 7.751 ( 9.705 0.000 5.164) 10.994 7.839 ( 8.219 0.000 -3.926) 9.108 8.252 ( -12.000 0.000 1.607) 12.107 8.282 ( -11.893 0.000 -1.470) 11.984 8.687 ( 0.265 0.000 0.567) 0.625 8.698 ( -0.356 0.000 -0.523) 0.632 9.279 ( -0.526 0.000 1.863) 1.935 9.324 ( -2.279 0.000 -2.753) 3.574 9.558 ( 2.064 0.000 4.189) 4.670 9.638 ( 0.262 0.000 -4.181) 4.189 9.777 ( -5.541 0.000 1.506) 5.742 9.797 ( -4.637 0.000 -0.677) 4.687 10.053 ( -1.170 0.000 0.743) 1.386 10.068 ( -1.890 0.000 -0.703) 2.016 10.245 ( 0.109 0.000 0.488) 0.501 10.254 ( -0.043 0.000 -0.433) 0.435 10.640 ( 5.264 0.000 0.311) 5.273 10.645 ( 4.855 0.000 -0.169) 4.858 10.695 ( -1.117 0.000 0.316) 1.161 10.704 ( -1.246 0.000 -0.479) 1.335 10.853 ( -2.540 0.000 0.182) 2.547 10.856 ( -2.569 0.000 -0.176) 2.575 12.647 ( 0.561 0.000 0.023) 0.561 12.647 ( 0.633 0.000 -0.026) 0.634 12.735 ( 3.547 0.000 0.232) 3.554 12.740 ( 3.460 0.000 -0.233) 3.468 12.960 ( -7.479 0.000 0.182) 7.482 12.964 ( -7.652 0.000 -0.174) 7.654 13.175 ( -2.879 0.000 0.093) 2.881 13.177 ( -2.970 0.000 -0.096) 2.971 13.933 ( 1.221 0.000 0.562) 1.344 13.943 ( 0.807 0.000 -0.328) 0.871 13.993 ( 0.804 0.000 0.139) 0.816 14.009 ( -0.138 0.000 -1.270) 1.277 14.035 ( 1.861 0.000 1.225) 2.228 14.055 ( 2.254 0.000 -0.841) 2.406 14.125 ( -1.963 0.000 1.651) 2.565 14.152 ( -2.263 0.000 -1.140) 2.534 ======================= Grid point 126 (27/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.483 ( -2.679 0.000 0.925) 2.834 2.483 ( 2.679 0.000 0.925) 2.834 2.580 ( -0.934 0.000 -1.139) 1.473 2.580 ( 0.934 0.000 -1.139) 1.473 2.661 ( -4.119 0.000 0.803) 4.196 2.661 ( 4.119 0.000 0.803) 4.196 2.859 ( -7.934 0.000 -1.724) 8.119 2.859 ( 7.934 0.000 -1.724) 8.119 3.153 ( -9.357 0.000 4.829) 10.530 3.153 ( 9.357 0.000 4.829) 10.530 3.264 ( -7.107 0.000 -5.389) 8.919 3.264 ( 7.107 0.000 -5.389) 8.919 3.428 ( -0.588 0.000 -0.502) 0.774 3.428 ( 0.588 0.000 -0.502) 0.774 3.562 ( -1.526 0.000 3.724) 4.025 3.562 ( 1.526 0.000 3.724) 4.025 3.805 ( -1.251 0.000 -1.359) 1.847 3.805 ( 1.251 0.000 -1.359) 1.847 4.052 ( -2.612 0.000 -0.896) 2.762 4.052 ( 2.612 0.000 -0.896) 2.762 4.231 ( -0.963 0.000 0.524) 1.097 4.231 ( 0.963 0.000 0.524) 1.097 4.719 ( -0.348 0.000 0.123) 0.369 4.719 ( 0.348 0.000 0.123) 0.369 5.120 ( -5.450 0.000 0.623) 5.486 5.120 ( 5.450 0.000 0.623) 5.486 5.778 ( -0.281 0.000 -2.206) 2.224 5.778 ( 0.281 0.000 -2.206) 2.224 5.953 ( -8.049 0.000 1.858) 8.261 5.953 ( 8.049 0.000 1.858) 8.261 6.450 ( -1.481 0.000 -0.201) 1.495 6.450 ( 1.481 0.000 -0.201) 1.495 7.474 ( -1.896 0.000 -0.013) 1.897 7.474 ( 1.896 0.000 -0.013) 1.897 7.967 ( -7.551 0.000 0.213) 7.554 7.967 ( 7.551 0.000 0.213) 7.554 8.061 ( -5.781 0.000 -0.205) 5.785 8.061 ( 5.781 0.000 -0.205) 5.785 8.692 ( -0.261 0.000 -0.003) 0.261 8.692 ( 0.261 0.000 -0.003) 0.261 9.287 ( -1.224 0.000 0.021) 1.224 9.287 ( 1.224 0.000 0.021) 1.224 9.623 ( -3.280 0.000 0.141) 3.283 9.623 ( 3.280 0.000 0.141) 3.283 9.724 ( -1.716 0.000 -0.184) 1.725 9.724 ( 1.716 0.000 -0.184) 1.725 10.045 ( -0.363 0.000 -0.005) 0.363 10.045 ( 0.363 0.000 -0.005) 0.363 10.249 ( -0.315 0.000 0.067) 0.322 10.249 ( 0.315 0.000 0.067) 0.322 10.683 ( -0.032 0.000 -0.094) 0.100 10.683 ( 0.032 0.000 -0.094) 0.100 10.711 ( -0.354 0.000 0.090) 0.366 10.711 ( 0.354 0.000 0.090) 0.366 10.816 ( -0.185 0.000 -0.021) 0.186 10.816 ( 0.185 0.000 -0.021) 0.186 12.653 ( -0.039 0.000 0.001) 0.039 12.653 ( 0.039 0.000 0.001) 0.039 12.826 ( -3.230 0.000 0.023) 3.231 12.826 ( 3.230 0.000 0.023) 3.231 12.832 ( -3.141 0.000 -0.023) 3.141 12.832 ( 3.141 0.000 -0.023) 3.141 13.145 ( -0.049 0.000 -0.001) 0.049 13.145 ( 0.049 0.000 -0.001) 0.049 13.949 ( -0.264 0.000 0.324) 0.418 13.949 ( 0.264 0.000 0.324) 0.418 14.003 ( -0.365 0.000 -0.834) 0.910 14.003 ( 0.365 0.000 -0.834) 0.910 14.080 ( -2.444 0.000 1.482) 2.858 14.080 ( 2.444 0.000 1.482) 2.858 14.104 ( -2.529 0.000 -0.971) 2.709 14.104 ( 2.529 0.000 -0.971) 2.709 ======================= Grid point 133 (28/42) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 17.132 17.132 17.095) 29.652 1.105 ( 17.757 17.757 16.009) 29.780 1.486 ( 10.866 10.866 -22.952) 27.621 1.497 ( 10.796 10.796 -24.069) 28.503 2.010 ( 32.172 32.172 28.849) 53.873 2.253 ( 4.573 4.573 15.703) 16.982 2.364 ( 6.488 6.488 17.336) 19.615 2.485 ( 2.403 2.403 -7.311) 8.062 2.640 ( 19.175 19.175 -30.939) 41.141 2.680 ( 10.674 10.674 -15.411) 21.572 3.211 ( -0.838 -0.838 2.338) 2.621 3.225 ( 0.164 0.164 0.855) 0.885 3.322 ( 1.632 1.632 0.228) 2.320 3.337 ( 1.135 1.135 -1.854) 2.453 3.559 ( 0.358 0.358 4.509) 4.537 3.629 ( -1.624 -1.624 -3.074) 3.837 3.693 ( -0.372 -0.372 -0.693) 0.870 3.714 ( -0.446 -0.446 -2.369) 2.452 3.785 ( 0.723 0.723 0.778) 1.285 3.803 ( 1.649 1.649 -1.465) 2.754 3.850 ( 0.011 0.011 2.656) 2.657 3.894 ( 0.484 0.484 -1.786) 1.913 4.065 ( 3.833 3.833 8.394) 9.992 4.266 ( 2.540 2.540 -13.046) 13.531 4.478 ( 6.891 6.891 32.573) 33.999 4.755 ( -0.820 -0.820 9.927) 9.994 4.903 ( 2.131 2.131 -4.591) 5.492 5.197 ( 3.209 3.209 -29.047) 29.400 6.443 ( -0.920 -0.920 17.625) 17.673 6.720 ( -3.252 -3.252 -12.454) 13.276 7.028 ( -2.719 -2.719 5.959) 7.092 7.101 ( -1.366 -1.366 -2.026) 2.799 7.169 ( 2.250 2.250 2.112) 3.820 7.257 ( -0.737 -0.737 -6.655) 6.736 7.549 ( 0.142 0.142 3.237) 3.244 7.581 ( -1.120 -1.120 0.254) 1.604 8.514 ( 0.652 0.652 1.967) 2.172 8.562 ( 0.225 0.225 -3.074) 3.090 8.684 ( 0.652 0.652 1.830) 2.049 8.715 ( 0.746 0.746 -1.396) 1.750 9.515 ( -7.504 -7.504 0.413) 10.620 9.524 ( -7.234 -7.234 -0.424) 10.240 9.718 ( -2.684 -2.684 1.135) 3.962 9.741 ( -2.108 -2.108 -1.130) 3.188 10.067 ( -0.804 -0.804 1.786) 2.117 10.102 ( -1.103 -1.103 -1.635) 2.259 10.134 ( -0.373 -0.373 0.653) 0.839 10.149 ( 1.067 1.067 -1.045) 1.836 10.190 ( 1.219 1.219 1.226) 2.115 10.211 ( 0.354 0.354 -1.001) 1.119 10.294 ( 3.225 3.225 3.423) 5.703 10.347 ( 3.694 3.694 -2.181) 5.661 10.805 ( -0.927 -0.927 1.479) 1.977 10.841 ( -1.006 -1.006 -2.199) 2.619 10.911 ( -0.484 -0.484 1.299) 1.468 10.934 ( -0.273 -0.273 -1.170) 1.232 12.614 ( 0.340 0.340 0.176) 0.512 12.619 ( 0.375 0.375 -0.444) 0.691 12.648 ( 0.519 0.519 0.864) 1.133 12.663 ( 0.455 0.455 -0.658) 0.921 13.376 ( -4.016 -4.016 0.477) 5.699 13.386 ( -3.742 -3.742 -0.590) 5.324 13.403 ( -3.250 -3.250 0.383) 4.612 13.409 ( -3.231 -3.231 -0.292) 4.578 13.866 ( 0.624 0.624 0.181) 0.901 13.871 ( 0.667 0.667 -0.283) 0.985 13.907 ( 1.031 1.031 0.264) 1.482 13.908 ( 0.995 0.995 0.168) 1.417 13.978 ( 1.430 1.430 1.679) 2.628 14.027 ( 0.738 0.738 -3.631) 3.778 14.176 ( -0.203 -0.203 3.674) 3.685 14.229 ( -0.442 -0.442 -2.078) 2.170 ======================= Grid point 134 (29/42) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 23.367 11.121 6.417) 26.662 1.586 ( 25.852 4.882 7.778) 27.435 1.717 ( 15.337 9.565 -13.657) 22.655 1.860 ( 20.995 2.210 -15.987) 26.482 2.369 ( 6.703 1.327 14.165) 15.727 2.493 ( 7.831 1.362 14.008) 16.106 2.579 ( 7.239 -0.847 -3.142) 7.937 2.722 ( 29.064 16.277 11.533) 35.252 2.808 ( 7.314 3.957 -8.203) 11.681 3.057 ( 10.441 7.315 -13.656) 18.682 3.187 ( 0.360 5.619 4.472) 7.191 3.272 ( 6.969 6.074 -5.273) 10.643 3.359 ( 3.224 0.317 2.512) 4.100 3.423 ( 6.709 1.336 -3.510) 7.689 3.573 ( 0.746 0.315 1.344) 1.569 3.601 ( 0.734 -0.575 -1.397) 1.679 3.692 ( 0.414 1.045 -0.261) 1.153 3.724 ( 1.445 1.059 -3.158) 3.631 3.796 ( 0.046 0.811 1.230) 1.474 3.835 ( 1.611 3.254 -3.221) 4.854 3.863 ( 2.049 -0.059 1.857) 2.766 3.922 ( 3.559 1.512 -4.165) 5.683 4.175 ( 7.000 2.166 6.930) 10.086 4.337 ( 4.545 1.357 -10.214) 11.262 4.642 ( 8.101 3.502 19.994) 21.855 4.731 ( -1.499 -1.355 7.528) 7.794 4.986 ( 7.340 3.380 3.762) 8.914 5.300 ( 7.147 3.461 -22.860) 24.200 6.409 ( -2.761 -1.709 12.671) 13.080 6.619 ( -7.069 -3.321 -9.932) 12.635 6.932 ( -7.290 -3.637 6.445) 10.387 7.025 ( -6.656 -2.834 -3.372) 7.982 7.207 ( 2.351 2.490 2.232) 4.088 7.265 ( 2.007 -1.404 -3.625) 4.375 7.571 ( 2.302 3.165 2.552) 4.672 7.615 ( 4.311 1.542 -1.822) 4.928 8.519 ( -0.734 1.023 1.688) 2.105 8.560 ( -1.053 -0.071 -2.630) 2.834 8.686 ( -0.562 -0.133 2.155) 2.232 8.720 ( -0.640 -0.649 -1.422) 1.689 9.357 ( -7.186 -6.162 1.166) 9.538 9.384 ( -6.150 -6.963 -1.592) 9.426 9.639 ( -4.340 -1.308 2.751) 5.303 9.691 ( -2.847 -2.359 -2.418) 4.418 10.011 ( -4.149 1.465 0.975) 4.507 10.031 ( -5.072 1.241 -0.899) 5.299 10.114 ( -1.772 -1.745 1.374) 2.842 10.139 ( -1.675 -2.598 -1.176) 3.308 10.240 ( 3.120 3.567 0.717) 4.793 10.257 ( 2.697 3.814 -1.108) 4.801 10.396 ( 6.506 2.137 2.588) 7.320 10.441 ( 5.544 2.988 -2.082) 6.633 10.778 ( -1.724 0.038 1.327) 2.175 10.805 ( -2.285 0.711 -1.458) 2.803 10.905 ( -0.391 -1.308 0.777) 1.570 10.920 ( -1.105 -0.702 -0.738) 1.503 12.625 ( 0.774 0.774 0.225) 1.117 12.631 ( 0.759 0.833 -0.418) 1.202 12.664 ( 1.138 0.882 0.747) 1.623 12.677 ( 0.998 0.821 -0.579) 1.416 13.264 ( -6.810 -1.892 0.569) 7.091 13.276 ( -6.931 -1.760 -0.608) 7.177 13.327 ( -4.237 -2.316 0.231) 4.834 13.331 ( -4.419 -2.501 -0.188) 5.081 13.882 ( 1.065 0.702 0.405) 1.339 13.892 ( 1.321 0.484 -0.642) 1.546 13.931 ( 1.589 0.286 0.977) 1.887 13.943 ( 2.048 -0.244 -0.296) 2.084 14.005 ( 1.176 1.272 0.967) 1.984 14.038 ( 0.286 0.754 -2.705) 2.823 14.169 ( -0.504 -0.237 3.127) 3.176 14.216 ( -0.967 -0.313 -1.841) 2.103 ======================= Grid point 135 (30/42) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 21.957 5.337 1.095) 22.623 2.015 ( 18.190 6.038 -6.662) 20.290 2.116 ( 22.055 0.445 5.990) 22.858 2.266 ( 18.193 -0.268 -9.104) 20.345 2.467 ( 4.583 3.577 10.887) 12.342 2.628 ( 3.314 -0.769 -3.502) 4.883 2.735 ( 9.737 -2.595 7.269) 12.425 2.891 ( 3.698 -3.847 -7.204) 8.965 3.026 ( 0.889 0.116 0.149) 0.909 3.053 ( -3.818 -1.064 -1.858) 4.378 3.312 ( 3.869 4.877 2.342) 6.651 3.347 ( -1.017 1.778 -1.044) 2.299 3.487 ( 5.994 2.228 2.892) 7.019 3.519 ( 2.362 3.882 -0.382) 4.561 3.618 ( 3.002 1.303 1.867) 3.768 3.643 ( 0.854 1.518 -0.664) 1.864 3.731 ( 1.755 2.842 2.348) 4.083 3.750 ( 1.470 1.887 0.443) 2.433 3.829 ( 5.665 0.195 1.628) 5.898 3.905 ( 6.270 0.986 -3.310) 7.159 3.956 ( 8.560 0.487 3.196) 9.150 4.101 ( 11.666 5.172 -10.859) 16.756 4.357 ( 12.470 -0.104 3.033) 12.834 4.452 ( 7.702 -0.349 -6.128) 9.848 4.709 ( 0.155 -1.591 6.238) 6.440 4.767 ( 5.873 0.622 0.429) 5.922 5.224 ( 15.693 5.132 11.861) 20.330 5.477 ( 10.303 3.725 -13.436) 17.337 6.317 ( -7.071 -2.191 6.454) 9.822 6.436 ( -11.157 -2.657 -6.178) 13.027 6.748 ( -10.525 -3.021 5.798) 12.391 6.842 ( -11.426 -2.553 -3.880) 12.334 7.278 ( 4.712 0.800 2.553) 5.419 7.339 ( 5.086 -0.930 -3.705) 6.361 7.648 ( 5.388 3.668 4.593) 7.974 7.727 ( 6.650 3.220 -3.573) 8.207 8.453 ( -6.591 0.890 1.412) 6.799 8.483 ( -7.244 -0.005 -1.691) 7.439 8.674 ( -0.206 -0.985 1.362) 1.693 8.698 ( -0.990 -1.350 -1.058) 1.981 9.254 ( -2.967 -5.212 1.915) 6.296 9.300 ( -2.344 -5.714 -2.843) 6.799 9.567 ( -2.428 -0.483 4.205) 4.880 9.644 ( -1.538 -1.116 -3.644) 4.110 9.911 ( -6.051 1.187 0.593) 6.195 9.921 ( -5.373 1.965 -0.324) 5.730 10.074 ( -2.002 -1.502 1.312) 2.826 10.099 ( -2.232 -1.633 -1.166) 3.002 10.286 ( 1.555 4.588 0.914) 4.930 10.305 ( 1.881 5.586 -1.052) 5.987 10.530 ( 6.564 1.416 1.450) 6.870 10.557 ( 5.865 2.313 -1.355) 6.449 10.741 ( -1.851 1.011 0.922) 2.301 10.758 ( -2.271 1.493 -0.854) 2.848 10.890 ( -1.188 -0.653 0.056) 1.357 10.892 ( -1.674 -0.709 -0.087) 1.820 12.645 ( 1.162 1.360 0.193) 1.799 12.649 ( 1.023 1.482 -0.260) 1.819 12.696 ( 2.127 1.344 0.471) 2.559 12.705 ( 1.874 1.354 -0.412) 2.348 13.118 ( -7.606 -0.201 0.401) 7.619 13.126 ( -7.827 -0.150 -0.397) 7.839 13.241 ( -4.129 -1.096 0.093) 4.273 13.243 ( -4.162 -1.269 -0.089) 4.352 13.908 ( 1.477 0.396 0.549) 1.625 13.920 ( 1.477 0.251 -0.754) 1.677 13.964 ( 1.662 -0.113 1.146) 2.022 13.983 ( 1.801 -0.508 -0.516) 1.941 14.025 ( 0.958 1.096 0.146) 1.463 14.039 ( 0.001 0.749 -1.402) 1.590 14.154 ( -1.090 -0.207 2.317) 2.569 14.190 ( -1.602 -0.157 -1.487) 2.191 ======================= Grid point 136 (31/42) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 13.763 1.411 2.181) 14.006 2.361 ( 14.567 1.877 -3.835) 15.180 2.463 ( 11.320 -1.308 3.846) 12.027 2.516 ( 7.801 1.625 0.461) 7.981 2.608 ( 8.010 4.963 -0.256) 9.427 2.672 ( 2.566 3.355 -4.355) 6.067 2.873 ( -0.932 -1.447 1.279) 2.144 2.895 ( -2.026 -8.388 -0.944) 8.680 2.980 ( 3.476 -0.894 5.942) 6.942 3.102 ( 3.993 -2.312 -5.114) 6.888 3.269 ( -5.145 -0.469 -0.406) 5.182 3.305 ( -2.421 -0.411 -3.041) 3.909 3.481 ( -1.886 3.259 3.598) 5.208 3.531 ( -2.343 4.744 -1.901) 5.622 3.614 ( -1.236 3.030 4.924) 5.912 3.673 ( -1.998 2.739 -0.275) 3.402 3.739 ( 2.539 -0.614 0.764) 2.722 3.782 ( 1.462 -0.588 -2.610) 3.049 3.945 ( 5.706 -1.568 2.436) 6.400 4.012 ( 4.213 -2.686 -4.341) 6.619 4.170 ( 5.656 0.119 2.895) 6.354 4.217 ( 1.095 0.544 -1.409) 1.866 4.575 ( 5.843 -6.761 1.697) 9.095 4.610 ( 3.948 -6.073 -1.729) 7.447 4.846 ( 17.076 2.938 6.663) 18.564 4.997 ( 16.436 4.918 -8.996) 19.371 5.556 ( 16.451 3.407 7.692) 18.478 5.681 ( 9.063 2.959 -5.351) 10.932 6.109 ( -13.177 -0.920 4.062) 13.820 6.197 ( -12.506 -1.891 -4.913) 13.569 6.541 ( -9.398 -1.868 3.333) 10.145 6.596 ( -11.954 -1.405 -2.407) 12.274 7.385 ( 5.495 -0.361 2.445) 6.025 7.439 ( 4.015 -0.658 -3.123) 5.129 7.788 ( 8.805 3.029 4.497) 10.340 7.872 ( 7.837 3.321 -4.116) 9.455 8.264 ( -11.435 1.105 1.559) 11.593 8.292 ( -11.004 0.992 -1.205) 11.114 8.675 ( 0.110 -1.394 0.557) 1.505 8.686 ( -0.423 -1.377 -0.541) 1.538 9.230 ( 0.090 -4.061 1.750) 4.422 9.270 ( -1.236 -4.166 -2.366) 4.948 9.559 ( 1.719 -0.270 3.797) 4.177 9.635 ( 0.461 -0.222 -4.099) 4.131 9.789 ( -5.578 0.986 1.899) 5.974 9.817 ( -4.961 1.629 -1.041) 5.324 10.042 ( -1.105 -1.170 0.804) 1.799 10.057 ( -1.773 -1.052 -0.758) 2.196 10.309 ( 0.938 6.032 0.894) 6.169 10.327 ( 0.380 6.638 -0.892) 6.708 10.647 ( 4.981 0.982 0.902) 5.156 10.664 ( 4.450 1.682 -0.797) 4.824 10.712 ( -0.789 1.548 0.405) 1.784 10.721 ( -1.325 1.667 -0.524) 2.193 10.851 ( -2.243 -0.091 0.376) 2.276 10.858 ( -2.057 0.188 -0.326) 2.091 12.666 ( 0.876 1.939 0.095) 2.130 12.668 ( 0.784 2.027 -0.103) 2.176 12.752 ( 3.662 1.695 0.258) 4.043 12.758 ( 3.580 1.746 -0.252) 3.991 12.971 ( -7.026 0.994 0.212) 7.099 12.975 ( -7.142 1.082 -0.208) 7.227 13.172 ( -2.583 -0.296 0.073) 2.601 13.174 ( -2.624 -0.299 -0.073) 2.642 13.935 ( 1.169 0.204 0.556) 1.310 13.945 ( 0.815 0.143 -0.244) 0.862 13.991 ( 0.889 -0.158 0.144) 0.915 14.007 ( 0.330 -0.102 -1.259) 1.306 14.041 ( 1.345 0.572 1.061) 1.806 14.060 ( 1.982 0.490 -0.805) 2.195 14.124 ( -1.872 -0.070 1.712) 2.538 14.152 ( -2.186 0.009 -1.167) 2.478 ======================= Grid point 137 (32/42) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.475 ( -2.882 -0.314 1.044) 3.081 2.475 ( 2.882 -0.314 1.044) 3.081 2.594 ( -1.608 0.926 -2.094) 2.798 2.594 ( 1.608 0.926 -2.094) 2.798 2.719 ( -3.721 4.089 3.343) 6.461 2.719 ( 3.721 4.089 3.343) 6.461 2.824 ( -4.105 -2.862 -2.730) 5.700 2.824 ( 4.105 -2.862 -2.730) 5.700 3.114 ( -6.292 -2.139 4.784) 8.189 3.114 ( 6.292 -2.139 4.784) 8.189 3.226 ( -4.536 -1.405 -7.073) 8.519 3.226 ( 4.536 -1.405 -7.073) 8.519 3.487 ( -1.940 4.267 2.299) 5.221 3.487 ( 1.940 4.267 2.299) 5.221 3.612 ( -2.172 2.864 2.488) 4.371 3.612 ( 2.172 2.864 2.488) 4.371 3.786 ( -1.327 -1.694 -2.271) 3.129 3.786 ( 1.327 -1.694 -2.271) 3.129 4.040 ( -2.448 -1.243 -0.408) 2.776 4.040 ( 2.448 -1.243 -0.408) 2.776 4.207 ( -0.983 -2.407 0.384) 2.628 4.207 ( 0.983 -2.407 0.384) 2.628 4.629 ( -0.835 -8.145 0.122) 8.189 4.629 ( 0.835 -8.145 0.122) 8.189 5.159 ( -6.114 3.472 0.879) 7.085 5.159 ( 6.114 3.472 0.879) 7.085 5.786 ( -1.176 0.739 -2.562) 2.914 5.786 ( 1.176 0.739 -2.562) 2.914 5.963 ( -6.535 0.958 1.983) 6.896 5.963 ( 6.535 0.958 1.983) 6.896 6.442 ( -1.547 -0.859 -0.219) 1.783 6.442 ( 1.547 -0.859 -0.219) 1.783 7.465 ( -1.738 -0.568 0.210) 1.841 7.465 ( 1.738 -0.568 0.210) 1.841 7.976 ( -6.000 0.750 -0.592) 6.075 7.976 ( 6.000 0.750 -0.592) 6.075 8.099 ( -4.144 3.616 0.434) 5.517 8.099 ( 4.144 3.616 0.434) 5.517 8.678 ( -0.289 -1.536 -0.019) 1.563 8.678 ( 0.289 -1.536 -0.019) 1.563 9.245 ( -1.191 -3.341 0.019) 3.547 9.245 ( 1.191 -3.341 0.019) 3.547 9.618 ( -3.157 -0.548 0.064) 3.205 9.618 ( 3.157 -0.548 0.064) 3.205 9.740 ( -1.794 1.448 -0.096) 2.307 9.740 ( 1.794 1.448 -0.096) 2.307 10.034 ( -0.422 -0.983 0.004) 1.070 10.034 ( 0.422 -0.983 0.004) 1.070 10.324 ( -0.539 6.891 0.047) 6.912 10.324 ( 0.539 6.891 0.047) 6.912 10.696 ( -0.323 1.283 -0.141) 1.331 10.696 ( 0.323 1.283 -0.141) 1.331 10.723 ( -0.536 1.219 0.141) 1.339 10.723 ( 0.536 1.219 0.141) 1.339 10.823 ( -0.479 0.661 -0.026) 0.816 10.823 ( 0.479 0.661 -0.026) 0.816 12.676 ( -0.056 2.219 0.001) 2.220 12.676 ( 0.056 2.219 0.001) 2.220 12.842 ( -2.815 1.555 0.022) 3.216 12.842 ( 2.815 1.555 0.022) 3.216 12.850 ( -2.761 1.795 -0.022) 3.294 12.850 ( 2.761 1.795 -0.022) 3.294 13.146 ( -0.046 0.013 -0.000) 0.047 13.146 ( 0.046 0.013 -0.000) 0.047 13.950 ( -0.257 0.163 0.353) 0.466 13.950 ( 0.257 0.163 0.353) 0.466 14.003 ( -0.451 0.005 -0.878) 0.987 14.003 ( 0.451 0.005 -0.878) 0.987 14.082 ( -2.294 0.141 1.514) 2.752 14.082 ( 2.294 0.141 1.514) 2.752 14.106 ( -2.412 0.193 -0.989) 2.614 14.106 ( 2.412 0.193 -0.989) 2.614 ======================= Grid point 145 (33/42) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 15.388 15.388 7.248) 22.938 1.812 ( 16.250 16.250 3.676) 23.273 1.960 ( 11.447 11.447 -11.063) 19.608 1.987 ( 13.005 13.005 -11.081) 21.472 2.429 ( 4.795 4.795 9.190) 11.421 2.526 ( 2.994 2.994 6.217) 7.522 2.607 ( 3.564 3.564 4.771) 6.941 2.832 ( 1.184 1.184 -11.953) 12.070 3.017 ( 5.373 5.373 5.863) 9.597 3.131 ( 0.693 0.693 -5.718) 5.801 3.315 ( 1.712 1.712 0.229) 2.431 3.345 ( 1.903 1.903 -3.413) 4.347 3.415 ( 8.313 8.313 8.289) 14.385 3.519 ( 5.544 5.544 -3.058) 8.416 3.607 ( 5.547 5.547 4.920) 9.260 3.628 ( 2.317 2.317 1.910) 3.792 3.719 ( 1.482 1.482 -0.410) 2.135 3.760 ( 3.345 3.345 -1.018) 4.838 3.815 ( 0.307 0.307 3.248) 3.277 3.860 ( 1.125 1.125 2.992) 3.389 3.917 ( 1.533 1.533 -2.879) 3.605 4.009 ( 10.547 10.547 -14.918) 21.096 4.240 ( 4.470 4.470 5.159) 8.159 4.374 ( 2.367 2.367 -8.925) 9.532 4.693 ( -1.982 -1.982 6.298) 6.893 4.712 ( 3.027 3.027 6.693) 7.944 5.117 ( 10.142 10.142 11.078) 18.123 5.408 ( 7.408 7.408 -16.949) 19.925 6.356 ( -3.779 -3.779 9.354) 10.773 6.524 ( -6.395 -6.395 -8.658) 12.520 6.826 ( -7.053 -7.053 6.982) 12.176 6.932 ( -6.551 -6.551 -4.263) 10.198 7.246 ( 0.781 0.781 1.158) 1.600 7.270 ( 3.136 3.136 -1.135) 4.578 7.638 ( 3.595 3.595 2.608) 5.714 7.691 ( 5.905 5.905 -2.761) 8.795 8.536 ( 0.054 0.054 0.569) 0.574 8.550 ( -1.428 -1.428 -0.826) 2.182 8.669 ( -1.627 -1.627 1.061) 2.534 8.688 ( -2.610 -2.610 -0.827) 3.782 9.227 ( -5.781 -5.781 1.303) 8.279 9.257 ( -4.885 -4.885 -1.709) 7.117 9.590 ( -2.987 -2.987 2.969) 5.163 9.647 ( -1.766 -1.766 -2.705) 3.682 10.013 ( -1.916 -1.916 0.646) 2.786 10.031 ( -2.745 -2.745 -0.962) 4.000 10.065 ( -2.084 -2.084 0.915) 3.085 10.079 ( -2.326 -2.326 -0.312) 3.304 10.325 ( 4.463 4.463 1.062) 6.400 10.355 ( 4.940 4.940 -2.165) 7.314 10.464 ( 4.775 4.775 3.321) 7.526 10.518 ( 4.616 4.616 -2.463) 6.977 10.777 ( -0.235 -0.235 1.788) 1.819 10.814 ( -0.180 -0.180 -2.156) 2.171 10.880 ( -0.825 -0.825 1.330) 1.769 10.900 ( -1.151 -1.151 -0.782) 1.806 12.648 ( 1.523 1.523 0.281) 2.172 12.655 ( 1.558 1.558 -0.470) 2.253 12.690 ( 1.734 1.734 0.685) 2.546 12.702 ( 1.658 1.658 -0.507) 2.399 13.205 ( -4.077 -4.077 0.657) 5.803 13.219 ( -4.080 -4.080 -0.787) 5.824 13.268 ( -3.306 -3.306 0.231) 4.681 13.271 ( -3.087 -3.087 -0.095) 4.367 13.899 ( 0.917 0.917 0.348) 1.343 13.906 ( 0.993 0.993 -0.311) 1.439 13.944 ( 0.896 0.896 0.459) 1.348 13.951 ( 1.170 1.170 -0.076) 1.656 14.028 ( 1.018 1.018 0.493) 1.521 14.051 ( 0.383 0.383 -2.130) 2.198 14.162 ( -0.496 -0.496 2.933) 3.016 14.205 ( -0.745 -0.745 -1.717) 2.015 ======================= Grid point 146 (34/42) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 16.213 7.339 3.331) 18.106 2.141 ( 14.804 6.072 -1.167) 16.043 2.192 ( 13.117 5.812 0.785) 14.369 2.296 ( 15.297 4.416 -8.011) 17.823 2.550 ( 7.148 4.502 5.322) 9.984 2.619 ( 5.997 0.781 0.884) 6.112 2.703 ( 5.488 0.725 5.518) 7.816 2.857 ( 1.332 0.533 -7.525) 7.660 3.015 ( -2.574 0.071 3.538) 4.375 3.096 ( -2.249 2.900 -5.379) 6.511 3.331 ( -1.046 -1.181 0.224) 1.594 3.356 ( -0.401 0.003 -2.139) 2.176 3.516 ( 3.131 0.214 3.234) 4.506 3.569 ( 1.633 0.947 -1.900) 2.678 3.637 ( -0.109 -0.303 1.633) 1.664 3.676 ( -1.234 1.065 -2.038) 2.609 3.795 ( -0.988 2.053 2.780) 3.594 3.814 ( 0.179 1.852 -0.236) 1.876 3.834 ( 2.678 0.490 3.041) 4.082 3.904 ( 1.390 -0.062 -1.942) 2.389 4.030 ( 13.239 6.986 8.397) 17.163 4.201 ( 4.808 3.476 -7.572) 9.619 4.357 ( 5.875 -0.386 2.138) 6.263 4.434 ( 3.140 -1.976 -5.067) 6.280 4.685 ( 3.804 0.671 7.035) 8.026 4.828 ( 11.216 6.872 -8.650) 15.744 5.370 ( 14.293 9.249 12.339) 21.025 5.583 ( 9.586 6.657 -9.953) 15.338 6.252 ( -6.852 -4.299 5.354) 9.700 6.361 ( -9.912 -4.897 -6.261) 12.706 6.658 ( -9.346 -6.007 6.657) 12.952 6.765 ( -10.013 -5.135 -4.569) 12.145 7.289 ( 3.649 0.744 2.987) 4.774 7.356 ( 5.206 2.737 -3.876) 7.044 7.726 ( 5.316 4.095 5.348) 8.581 7.824 ( 7.034 6.073 -4.616) 10.376 8.463 ( -7.183 -0.639 1.202) 7.311 8.485 ( -6.334 0.239 -1.031) 6.421 8.635 ( -1.051 -3.138 0.786) 3.401 8.649 ( -0.867 -3.478 -0.682) 3.649 9.155 ( -1.407 -3.840 2.074) 4.586 9.203 ( -0.768 -3.257 -2.905) 4.432 9.542 ( -1.469 -1.628 4.424) 4.937 9.626 ( -0.235 -0.419 -4.182) 4.210 9.921 ( -6.093 -0.787 1.604) 6.349 9.948 ( -4.898 0.315 -1.246) 5.064 10.032 ( -1.334 -2.278 1.262) 2.926 10.055 ( -1.142 -2.531 -1.030) 2.962 10.402 ( 3.183 6.381 1.514) 7.289 10.437 ( 3.294 6.903 -2.129) 7.940 10.575 ( 5.871 3.196 2.379) 7.096 10.618 ( 5.117 3.652 -2.080) 6.622 10.765 ( -0.880 1.289 1.584) 2.223 10.794 ( -1.551 1.816 -1.380) 2.758 10.873 ( -0.396 -0.778 0.321) 0.931 10.878 ( -0.823 -0.583 -0.200) 1.028 12.683 ( 1.976 2.479 0.286) 3.183 12.690 ( 1.887 2.583 -0.408) 3.225 12.734 ( 2.675 2.402 0.542) 3.635 12.743 ( 2.537 2.466 -0.422) 3.563 13.108 ( -5.506 -0.997 0.519) 5.620 13.119 ( -5.732 -0.734 -0.586) 5.808 13.207 ( -2.798 -2.237 0.297) 3.595 13.212 ( -2.795 -1.818 -0.226) 3.342 13.919 ( 1.159 0.710 0.500) 1.448 13.929 ( 1.236 0.627 -0.414) 1.447 13.966 ( 1.248 0.293 0.701) 1.461 13.982 ( 1.666 0.446 -0.590) 1.823 14.045 ( 0.698 0.909 -0.075) 1.149 14.054 ( 0.120 0.630 -1.051) 1.231 14.148 ( -0.942 -0.368 2.416) 2.620 14.185 ( -1.318 -0.382 -1.488) 2.024 ======================= Grid point 147 (35/42) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 9.615 1.086 3.004) 10.132 2.382 ( 10.182 -0.357 -1.264) 10.266 2.439 ( 9.278 -0.958 3.566) 9.985 2.526 ( 6.001 -2.597 -5.796) 8.738 2.696 ( 6.315 4.338 1.639) 7.835 2.743 ( 5.473 2.442 -2.175) 6.376 2.785 ( 2.654 2.418 3.784) 5.216 2.866 ( -0.335 1.084 -3.794) 3.960 3.004 ( 3.296 2.930 5.442) 7.005 3.112 ( 3.562 3.751 -4.627) 6.940 3.266 ( -4.338 1.106 1.383) 4.686 3.331 ( -2.259 1.682 -4.135) 5.003 3.526 ( -1.142 1.075 2.411) 2.876 3.576 ( -1.752 0.074 -2.160) 2.782 3.643 ( 0.473 -0.658 3.030) 3.136 3.678 ( -0.035 -1.658 0.201) 1.670 3.733 ( -2.816 -0.536 0.963) 3.024 3.786 ( -2.211 0.266 -2.775) 3.558 3.906 ( 4.831 -2.370 2.290) 5.848 3.949 ( 4.025 -3.362 -2.154) 5.669 4.163 ( 0.075 -1.184 2.490) 2.758 4.207 ( -3.282 -1.925 -1.895) 4.251 4.414 ( 0.940 -8.971 2.092) 9.259 4.452 ( -0.852 -9.245 -1.745) 9.446 4.941 ( 19.126 7.130 8.508) 22.114 5.132 ( 15.260 8.508 -11.168) 20.736 5.645 ( 12.296 5.201 7.509) 15.318 5.758 ( 6.961 4.542 -4.526) 9.464 6.081 ( -9.695 -1.933 3.027) 10.339 6.149 ( -10.440 -2.679 -3.849) 11.445 6.480 ( -7.678 -4.299 3.993) 9.663 6.551 ( -10.533 -3.187 -3.295) 11.488 7.383 ( 5.317 0.714 3.293) 6.295 7.453 ( 3.668 2.224 -3.867) 5.775 7.848 ( 6.979 2.732 5.356) 9.212 7.958 ( 5.938 4.684 -5.941) 9.618 8.288 ( -9.255 1.150 2.661) 9.699 8.325 ( -8.485 2.266 -1.251) 8.871 8.624 ( -0.275 -3.766 0.565) 3.818 8.636 ( -0.673 -3.614 -0.644) 3.732 9.160 ( 1.506 -2.094 1.885) 3.195 9.204 ( 0.197 -1.770 -2.563) 3.121 9.542 ( 1.516 -1.409 4.246) 4.724 9.630 ( 0.009 -0.429 -5.008) 5.026 9.805 ( -4.683 0.428 3.037) 5.598 9.849 ( -4.744 1.365 -1.706) 5.223 10.011 ( -0.678 -1.780 0.931) 2.121 10.028 ( -1.334 -1.714 -0.845) 2.330 10.455 ( 2.217 7.827 1.312) 8.240 10.484 ( 1.303 8.249 -1.556) 8.495 10.680 ( 4.248 2.281 1.525) 5.057 10.708 ( 3.367 2.611 -1.334) 4.465 10.751 ( -0.106 2.202 0.574) 2.278 10.763 ( -1.408 2.246 -0.701) 2.742 10.854 ( -1.116 0.516 0.734) 1.432 10.866 ( -0.906 0.701 -0.540) 1.267 12.720 ( 1.498 3.338 0.174) 3.663 12.724 ( 1.309 3.434 -0.200) 3.681 12.798 ( 3.834 2.759 0.361) 4.737 12.805 ( 3.764 2.912 -0.342) 4.771 12.994 ( -5.678 1.225 0.377) 5.821 13.002 ( -5.776 1.480 -0.386) 5.975 13.160 ( -1.732 -0.938 0.196) 1.980 13.164 ( -1.874 -0.728 -0.177) 2.018 13.942 ( 1.016 0.437 0.573) 1.245 13.950 ( 0.764 0.433 -0.076) 0.881 13.988 ( 0.919 -0.044 0.151) 0.933 14.007 ( 0.529 0.135 -1.550) 1.643 14.055 ( 0.915 0.714 1.049) 1.565 14.073 ( 1.608 0.782 -0.782) 1.951 14.123 ( -1.582 -0.054 1.868) 2.448 14.153 ( -1.892 0.053 -1.236) 2.260 ======================= Grid point 148 (36/42) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( -3.122 -0.069 1.439) 3.439 2.476 ( 3.122 -0.069 1.439) 3.439 2.536 ( -2.236 -7.348 0.055) 7.681 2.536 ( 2.236 -7.348 0.055) 7.681 2.772 ( -1.722 3.936 -0.752) 4.362 2.772 ( 1.722 3.936 -0.752) 4.362 2.854 ( -1.870 4.599 -1.525) 5.193 2.854 ( 1.870 4.599 -1.525) 5.193 3.112 ( -5.522 2.685 5.478) 8.229 3.112 ( 5.522 2.685 5.478) 8.229 3.257 ( -4.526 3.455 -6.736) 8.820 3.257 ( 4.526 3.455 -6.736) 8.820 3.541 ( -2.473 0.608 1.788) 3.112 3.541 ( 2.473 0.608 1.788) 3.112 3.631 ( -1.470 -0.823 2.939) 3.388 3.631 ( 1.470 -0.823 2.939) 3.388 3.748 ( -1.831 -2.136 -3.791) 4.721 3.748 ( 1.831 -2.136 -3.791) 4.721 4.003 ( -2.063 -2.520 0.991) 3.404 4.003 ( 2.063 -2.520 0.991) 3.404 4.135 ( -1.144 -4.876 -0.209) 5.012 4.135 ( 1.144 -4.876 -0.209) 5.012 4.432 ( -0.989 -10.938 0.195) 10.985 4.432 ( 0.989 -10.938 0.195) 10.985 5.251 ( -6.957 5.815 1.295) 9.159 5.251 ( 6.957 5.815 1.295) 9.159 5.806 ( -3.034 1.171 -3.080) 4.479 5.806 ( 3.034 1.171 -3.080) 4.479 5.990 ( -3.627 1.660 2.234) 4.572 5.990 ( 3.627 1.660 2.234) 4.572 6.408 ( -2.039 -2.673 -0.322) 3.378 6.408 ( 2.039 -2.673 -0.322) 3.378 7.468 ( -2.346 1.314 0.545) 2.744 7.468 ( 2.346 1.314 0.545) 2.744 7.989 ( -5.265 0.435 -1.459) 5.480 7.989 ( 5.265 0.435 -1.459) 5.480 8.192 ( -2.877 5.376 1.104) 6.197 8.192 ( 2.877 5.376 1.104) 6.197 8.624 ( -0.366 -3.863 -0.095) 3.881 8.624 ( 0.366 -3.863 -0.095) 3.881 9.194 ( -1.345 -1.152 0.005) 1.771 9.194 ( 1.345 -1.152 0.005) 1.771 9.596 ( -3.247 -1.899 -0.030) 3.762 9.596 ( 3.247 -1.899 -0.030) 3.762 9.776 ( -1.910 2.094 0.021) 2.834 9.776 ( 1.910 2.094 0.021) 2.834 10.009 ( -0.508 -1.519 0.006) 1.601 10.009 ( 0.508 -1.519 0.006) 1.601 10.487 ( -0.861 8.640 0.019) 8.683 10.487 ( 0.861 8.640 0.019) 8.683 10.727 ( -0.909 1.666 -0.180) 1.907 10.727 ( 0.909 1.666 -0.180) 1.907 10.758 ( -0.576 2.345 0.192) 2.423 10.758 ( 0.576 2.345 0.192) 2.423 10.845 ( -0.701 1.593 -0.034) 1.740 10.845 ( 0.701 1.593 -0.034) 1.740 12.737 ( -0.092 3.731 0.000) 3.732 12.737 ( 0.092 3.731 0.000) 3.732 12.883 ( -2.228 2.319 0.012) 3.216 12.883 ( 2.228 2.319 0.012) 3.216 12.898 ( -2.243 2.793 -0.012) 3.582 12.898 ( 2.243 2.793 -0.012) 3.582 13.143 ( -0.106 -0.367 0.001) 0.382 13.143 ( 0.106 -0.367 0.001) 0.382 13.955 ( -0.259 0.355 0.462) 0.637 13.955 ( 0.259 0.355 0.462) 0.637 14.003 ( -0.612 0.043 -1.046) 1.212 14.003 ( 0.612 0.043 -1.046) 1.212 14.086 ( -1.879 0.324 1.613) 2.497 14.086 ( 1.879 0.324 1.613) 2.497 14.112 ( -2.062 0.484 -1.029) 2.355 14.112 ( 2.062 0.484 -1.029) 2.355 ======================= Grid point 157 (37/42) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( 4.250 4.250 0.813) 6.065 2.233 ( 6.574 6.574 0.208) 9.299 2.322 ( 7.411 7.411 4.198) 11.290 2.416 ( 5.177 5.177 -5.024) 8.880 2.667 ( 7.718 7.718 0.401) 10.922 2.680 ( 5.055 5.055 -0.339) 7.157 2.769 ( 5.536 5.536 4.959) 9.268 2.891 ( 2.127 2.127 -6.080) 6.784 3.028 ( 1.540 1.540 5.975) 6.360 3.154 ( 2.964 2.964 -7.579) 8.661 3.311 ( -0.459 -0.459 2.342) 2.431 3.360 ( 0.392 0.392 -2.582) 2.640 3.529 ( 1.369 1.369 2.131) 2.879 3.576 ( -0.164 -0.164 -2.494) 2.505 3.617 ( -1.213 -1.213 1.490) 2.273 3.660 ( -2.653 -2.653 -2.626) 4.579 3.796 ( -1.926 -1.926 3.374) 4.337 3.803 ( -2.039 -2.039 0.555) 2.936 3.830 ( 0.067 0.067 1.954) 1.957 3.889 ( -1.668 -1.668 -2.425) 3.383 4.147 ( 2.230 2.230 3.974) 5.073 4.219 ( -1.612 -1.612 -3.415) 4.106 4.313 ( -4.108 -4.108 2.250) 6.230 4.357 ( -5.317 -5.317 -2.472) 7.916 4.814 ( 12.905 12.905 10.347) 20.979 5.051 ( 14.167 14.167 -14.645) 24.817 5.570 ( 10.217 10.217 10.810) 18.046 5.727 ( 7.383 7.383 -6.259) 12.173 6.149 ( -5.950 -5.950 3.930) 9.286 6.242 ( -6.935 -6.935 -6.210) 11.609 6.517 ( -7.783 -7.783 7.570) 13.359 6.636 ( -7.748 -7.748 -5.056) 12.067 7.331 ( 3.673 3.673 4.431) 6.828 7.435 ( 4.934 4.934 -6.531) 9.558 7.808 ( 4.035 4.035 7.911) 9.754 7.949 ( 5.918 5.918 -6.749) 10.752 8.410 ( -4.610 -4.610 3.238) 7.279 8.468 ( -3.119 -3.119 -2.823) 5.237 8.560 ( -2.925 -2.925 1.807) 4.514 8.588 ( -2.193 -2.193 -1.116) 3.296 9.121 ( 0.401 0.401 2.400) 2.466 9.179 ( 0.604 0.604 -3.682) 3.780 9.514 ( -1.112 -1.112 5.723) 5.935 9.625 ( 0.004 0.004 -5.995) 5.995 9.870 ( -3.749 -3.749 3.596) 6.406 9.926 ( -2.422 -2.422 -2.484) 4.231 9.994 ( -1.495 -1.495 1.358) 2.513 10.017 ( -1.158 -1.158 -0.983) 1.910 10.517 ( 4.911 4.911 1.673) 7.143 10.556 ( 4.845 4.845 -2.476) 7.286 10.656 ( 4.705 4.705 2.289) 7.037 10.697 ( 4.006 4.006 -2.113) 6.046 10.783 ( 0.440 0.440 1.828) 1.931 10.813 ( -0.198 -0.198 -1.301) 1.331 10.871 ( 0.589 0.589 0.126) 0.843 10.873 ( 0.207 0.207 -0.011) 0.293 12.739 ( 2.950 2.950 0.342) 4.186 12.747 ( 2.979 2.979 -0.523) 4.246 12.789 ( 3.063 3.063 0.663) 4.382 12.800 ( 3.149 3.149 -0.485) 4.480 13.074 ( -2.398 -2.398 0.696) 3.462 13.090 ( -2.296 -2.296 -0.932) 3.378 13.162 ( -1.952 -1.952 0.749) 2.860 13.174 ( -1.821 -1.821 -0.506) 2.625 13.935 ( 0.875 0.875 0.560) 1.359 13.945 ( 0.939 0.939 -0.299) 1.362 13.976 ( 0.651 0.651 0.658) 1.131 13.998 ( 0.981 0.981 -1.223) 1.850 14.058 ( 0.368 0.368 0.019) 0.520 14.067 ( 0.919 0.919 -0.596) 1.430 14.139 ( -0.619 -0.619 2.299) 2.460 14.174 ( -0.773 -0.773 -1.421) 1.793 ======================= Grid point 158 (38/42) ======================= q-point: ( 0.40 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( 3.358 -4.633 6.282) 8.498 2.362 ( 3.663 -2.959 0.466) 4.732 2.449 ( 4.552 2.178 0.062) 5.047 2.470 ( 1.458 -0.678 -3.161) 3.546 2.793 ( 5.713 5.003 0.226) 7.598 2.833 ( 6.726 6.027 -2.766) 9.446 2.896 ( 5.796 7.489 0.502) 9.483 2.930 ( 2.900 5.142 -2.787) 6.528 3.091 ( 4.550 4.706 6.072) 8.929 3.203 ( 1.490 3.897 -4.644) 6.243 3.309 ( 0.148 2.870 1.147) 3.094 3.361 ( -0.811 1.515 -3.076) 3.523 3.531 ( -1.498 -0.040 0.593) 1.611 3.558 ( -2.761 -1.433 -1.396) 3.410 3.606 ( 0.570 -2.730 0.944) 2.944 3.626 ( 0.480 -3.122 -1.242) 3.394 3.706 ( -4.692 -2.160 2.518) 5.747 3.761 ( -3.212 -2.709 -2.246) 4.764 3.854 ( 2.193 -2.652 2.957) 4.537 3.887 ( 2.875 -2.606 -0.423) 3.903 4.112 ( -5.510 -4.297 0.998) 7.058 4.131 ( -6.434 -5.738 -0.838) 8.662 4.236 ( -2.464 -8.248 1.195) 8.691 4.263 ( -3.426 -9.172 -1.499) 9.905 5.130 ( 16.568 11.330 8.749) 21.895 5.323 ( 11.231 10.178 -11.342) 18.930 5.745 ( 6.228 4.230 7.014) 10.290 5.848 ( 3.426 3.939 -4.140) 6.663 6.032 ( -4.452 -2.627 3.102) 6.029 6.102 ( -6.087 -1.706 -4.061) 7.514 6.374 ( -5.747 -6.069 5.447) 9.977 6.468 ( -8.611 -5.167 -4.222) 10.894 7.428 ( 5.632 3.890 4.341) 8.105 7.526 ( 3.144 4.891 -5.792) 8.207 7.886 ( 4.052 0.808 7.163) 8.269 8.032 ( 1.368 1.977 -8.460) 8.795 8.310 ( -3.926 1.204 5.073) 6.527 8.373 ( -4.921 2.335 -1.922) 5.776 8.536 ( -0.282 -4.536 0.952) 4.643 8.557 ( -1.155 -3.733 -1.164) 4.077 9.157 ( 2.695 1.531 1.990) 3.683 9.206 ( 1.293 1.683 -3.083) 3.743 9.504 ( 0.373 -2.398 5.077) 5.627 9.605 ( -2.489 -2.383 -5.675) 6.639 9.811 ( -1.296 0.520 3.782) 4.031 9.868 ( -2.923 0.645 -2.394) 3.833 9.975 ( -0.453 -1.742 1.158) 2.141 9.995 ( -1.093 -1.502 -0.921) 2.073 10.597 ( 3.174 5.997 1.424) 6.933 10.629 ( 2.373 5.920 -1.941) 6.666 10.736 ( 2.230 3.129 1.433) 4.101 10.758 ( 1.866 2.059 -0.870) 2.912 10.797 ( 0.669 2.132 0.084) 2.236 10.801 ( 0.327 2.012 -0.240) 2.053 10.876 ( 0.202 1.654 0.569) 1.761 10.886 ( 0.354 1.242 -0.457) 1.370 12.793 ( 2.195 3.790 0.273) 4.388 12.799 ( 1.945 3.961 -0.365) 4.428 12.856 ( 3.685 2.847 0.617) 4.697 12.867 ( 3.650 3.181 -0.565) 4.875 13.014 ( -3.579 0.554 0.692) 3.687 13.028 ( -3.755 0.961 -0.741) 3.946 13.135 ( -0.850 -1.605 0.491) 1.881 13.143 ( -1.226 -1.328 -0.397) 1.851 13.952 ( 0.806 0.609 0.680) 1.218 13.962 ( 0.563 0.674 0.125) 0.887 13.990 ( 0.754 0.199 -0.064) 0.783 14.011 ( 0.167 0.220 -1.946) 1.965 14.069 ( 0.945 0.783 1.349) 1.824 14.091 ( 1.388 0.985 -0.787) 1.875 14.122 ( -1.047 -0.067 1.931) 2.198 14.153 ( -1.294 -0.050 -1.292) 1.829 ======================= Grid point 159 (39/42) ======================= q-point: (-0.50 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( -3.019 -8.281 7.115) 11.328 2.353 ( 3.019 -8.281 7.115) 11.328 2.495 ( -0.448 0.830 -5.306) 5.390 2.495 ( 0.448 0.830 -5.306) 5.390 2.871 ( -1.613 5.459 -0.732) 5.739 2.871 ( 1.613 5.459 -0.732) 5.739 2.976 ( -1.034 7.408 -1.932) 7.725 2.976 ( 1.034 7.408 -1.932) 7.725 3.186 ( -3.845 3.095 3.903) 6.293 3.186 ( 3.845 3.095 3.903) 6.293 3.323 ( -2.022 2.638 -4.396) 5.511 3.323 ( 2.022 2.638 -4.396) 5.511 3.527 ( -1.245 -0.963 0.957) 1.842 3.527 ( 1.245 -0.963 0.957) 1.842 3.600 ( -1.016 -1.722 0.932) 2.206 3.600 ( 1.016 -1.722 0.932) 2.206 3.700 ( -2.493 -2.496 -2.153) 4.133 3.700 ( 2.493 -2.496 -2.153) 4.133 3.938 ( -3.629 -4.266 3.785) 6.760 3.938 ( 3.629 -4.266 3.785) 6.760 4.015 ( -2.722 -6.732 -2.132) 7.568 4.015 ( 2.722 -6.732 -2.132) 7.568 4.221 ( -0.797 -9.646 0.108) 9.679 4.221 ( 0.797 -9.646 0.108) 9.679 5.389 ( -6.657 7.864 1.281) 10.383 5.389 ( 6.657 7.864 1.281) 10.383 5.821 ( -3.743 0.019 -2.744) 4.641 5.821 ( 3.743 0.019 -2.744) 4.641 6.029 ( -2.387 2.294 2.235) 3.994 6.029 ( 2.387 2.294 2.235) 3.994 6.336 ( -3.037 -4.381 -0.625) 5.367 6.336 ( 3.037 -4.381 -0.625) 5.367 7.526 ( -3.218 4.444 0.677) 5.529 7.526 ( 3.218 4.444 0.677) 5.529 7.982 ( -5.128 -1.597 -1.561) 5.593 7.982 ( 5.128 -1.597 -1.561) 5.593 8.299 ( -2.277 5.053 1.322) 5.698 8.299 ( 2.277 5.053 1.322) 5.698 8.539 ( -0.597 -4.143 -0.342) 4.200 8.539 ( 0.597 -4.143 -0.342) 4.200 9.205 ( -1.567 2.105 -0.011) 2.624 9.205 ( 1.567 2.105 -0.011) 2.624 9.540 ( -3.188 -3.717 -0.052) 4.897 9.540 ( 3.188 -3.717 -0.052) 4.897 9.820 ( -1.744 2.250 0.089) 2.848 9.820 ( 1.744 2.250 0.089) 2.848 9.977 ( -0.614 -1.633 -0.042) 1.745 9.977 ( 0.614 -1.633 -0.042) 1.745 10.642 ( -1.121 6.411 0.069) 6.509 10.642 ( 1.121 6.411 0.069) 6.509 10.758 ( -1.038 1.349 -0.235) 1.719 10.758 ( 1.038 1.349 -0.235) 1.719 10.814 ( -0.717 3.179 0.205) 3.266 10.814 ( 0.717 3.179 0.205) 3.266 10.883 ( -0.513 2.029 -0.043) 2.093 10.883 ( 0.513 2.029 -0.043) 2.093 12.817 ( -0.170 4.205 -0.000) 4.209 12.817 ( 0.170 4.205 -0.000) 4.209 12.927 ( -1.761 1.990 -0.018) 2.657 12.927 ( 1.761 1.990 -0.018) 2.657 12.954 ( -1.823 2.769 0.022) 3.316 12.954 ( 1.823 2.769 0.022) 3.316 13.128 ( -0.236 -1.192 -0.001) 1.215 13.128 ( 0.236 -1.192 -0.001) 1.215 13.964 ( -0.295 0.504 0.673) 0.891 13.964 ( 0.295 0.504 0.673) 0.891 14.005 ( -0.672 0.100 -1.354) 1.515 14.005 ( 0.672 0.100 -1.354) 1.515 14.094 ( -1.359 0.491 1.780) 2.293 14.094 ( 1.359 0.491 1.780) 2.293 14.124 ( -1.560 0.639 -1.101) 2.013 14.124 ( 1.560 0.639 -1.101) 2.013 ======================= Grid point 169 (40/42) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( -1.513 -1.513 12.019) 12.208 2.284 ( -3.889 -3.889 9.884) 11.311 2.489 ( 2.087 2.087 -11.529) 11.901 2.501 ( 2.157 2.157 -8.916) 9.423 2.897 ( 5.217 5.217 1.574) 7.544 2.947 ( 4.638 4.638 -3.667) 7.514 3.027 ( 5.225 5.225 1.071) 7.467 3.060 ( 6.212 6.212 -2.230) 9.064 3.157 ( 2.018 2.018 5.074) 5.821 3.237 ( 0.211 0.211 -2.392) 2.411 3.355 ( 0.150 0.150 -0.663) 0.696 3.384 ( -0.085 -0.085 -3.051) 3.053 3.525 ( -0.521 -0.521 0.997) 1.240 3.538 ( -0.409 -0.409 -0.092) 0.586 3.561 ( -0.346 -0.346 0.399) 0.631 3.586 ( 0.037 0.037 -1.969) 1.970 3.662 ( -1.932 -1.932 2.009) 3.392 3.703 ( -2.412 -2.412 -1.610) 3.772 3.806 ( -1.965 -1.965 4.808) 5.553 3.858 ( -0.336 -0.336 -0.496) 0.687 3.968 ( -8.134 -8.134 3.002) 11.889 4.015 ( -5.969 -5.969 -1.056) 8.508 4.109 ( -4.635 -4.635 -0.766) 6.599 4.116 ( -5.127 -5.127 -1.483) 7.401 5.365 ( 11.572 11.572 6.501) 17.610 5.510 ( 7.710 7.710 -8.705) 13.952 5.786 ( -0.370 -0.370 5.286) 5.312 5.869 ( -2.594 -2.594 -3.910) 5.361 6.021 ( 2.276 2.276 3.681) 4.890 6.091 ( 0.561 0.561 -3.849) 3.930 6.260 ( -4.523 -4.523 5.504) 8.438 6.353 ( -6.125 -6.125 -4.109) 9.587 7.531 ( 6.018 6.018 4.180) 9.482 7.629 ( 4.462 4.462 -6.333) 8.940 7.880 ( -0.768 -0.768 7.304) 7.384 8.014 ( -3.768 -3.768 -7.132) 8.903 8.343 ( 2.104 2.104 4.382) 5.297 8.405 ( 0.333 0.333 -2.364) 2.410 8.471 ( -1.362 -1.362 1.653) 2.539 8.502 ( -1.830 -1.830 -1.564) 3.023 9.208 ( 3.276 3.276 1.765) 4.958 9.254 ( 2.538 2.538 -3.107) 4.747 9.453 ( -2.226 -2.226 4.608) 5.581 9.534 ( -4.460 -4.460 -3.850) 7.389 9.833 ( 1.557 1.557 2.313) 3.193 9.877 ( 0.111 0.111 -2.307) 2.312 9.945 ( -1.045 -1.045 1.443) 2.066 9.967 ( -1.369 -1.369 -0.928) 2.147 10.689 ( 3.371 3.371 1.230) 4.923 10.715 ( 2.820 2.820 -1.368) 4.216 10.771 ( 0.329 0.329 0.593) 0.754 10.786 ( 0.446 0.446 -1.060) 1.234 10.838 ( 2.742 2.742 1.255) 4.076 10.856 ( 2.497 2.497 -0.601) 3.582 10.906 ( 0.980 0.980 0.146) 1.394 10.909 ( 0.928 0.928 -0.183) 1.325 12.862 ( 2.893 2.893 0.366) 4.107 12.871 ( 2.891 2.891 -0.661) 4.141 12.908 ( 2.512 2.512 1.066) 3.709 12.928 ( 2.792 2.792 -1.004) 4.074 13.012 ( -0.768 -0.768 1.136) 1.571 13.034 ( -0.616 -0.616 -1.106) 1.408 13.103 ( -1.245 -1.245 0.721) 1.903 13.115 ( -1.378 -1.378 -0.510) 2.014 13.965 ( 0.592 0.592 0.853) 1.195 13.973 ( 0.364 0.364 0.659) 0.837 13.996 ( 0.464 0.464 -0.919) 1.129 14.013 ( -0.106 -0.106 -2.052) 2.058 14.086 ( 0.922 0.922 1.749) 2.181 14.110 ( 0.653 0.653 0.191) 0.943 14.120 ( 0.091 0.091 0.802) 0.813 14.149 ( -0.442 -0.442 -1.291) 1.434 ======================= Grid point 170 (41/42) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( -1.861 -4.372 14.086) 14.865 2.225 ( 1.861 -4.372 14.086) 14.865 2.521 ( -0.480 1.509 -14.477) 14.564 2.521 ( 0.480 1.509 -14.477) 14.564 2.978 ( -2.014 4.905 0.573) 5.333 2.978 ( 2.014 4.905 0.573) 5.333 3.100 ( -2.158 2.667 -1.182) 3.629 3.100 ( 2.158 2.667 -1.182) 3.629 3.215 ( -3.386 1.822 1.498) 4.127 3.215 ( 3.386 1.822 1.498) 4.127 3.350 ( -1.764 -0.261 -1.829) 2.555 3.350 ( 1.764 -0.261 -1.829) 2.555 3.534 ( -0.402 1.970 0.469) 2.065 3.534 ( 0.402 1.970 0.469) 2.065 3.585 ( -1.454 0.344 -0.529) 1.585 3.585 ( 1.454 0.344 -0.529) 1.585 3.659 ( -2.242 -1.354 0.206) 2.627 3.659 ( 2.242 -1.354 0.206) 2.627 3.812 ( -3.426 -7.785 2.695) 8.922 3.812 ( 3.426 -7.785 2.695) 8.922 3.917 ( -3.140 -2.668 0.933) 4.224 3.917 ( 3.140 -2.668 0.933) 4.224 4.061 ( -0.225 -6.260 -1.667) 6.482 4.061 ( 0.225 -6.260 -1.667) 6.482 5.551 ( -5.295 8.031 0.891) 9.661 5.551 ( 5.295 8.031 0.891) 9.661 5.794 ( -3.246 -3.028 -1.474) 4.677 5.794 ( 3.246 -3.028 -1.474) 4.677 6.081 ( -2.549 2.850 1.933) 4.285 6.081 ( 2.549 2.850 1.933) 4.285 6.246 ( -3.585 -4.400 -1.215) 5.804 6.246 ( 3.585 -4.400 -1.215) 5.804 7.640 ( -3.794 6.777 0.626) 7.792 7.640 ( 3.794 6.777 0.626) 7.792 7.915 ( -4.731 -5.114 -1.015) 7.040 7.915 ( 4.731 -5.114 -1.015) 7.040 8.385 ( -1.829 3.471 0.986) 4.045 8.385 ( 1.829 3.471 0.986) 4.045 8.475 ( -1.026 -2.230 -0.558) 2.517 8.475 ( 1.026 -2.230 -0.558) 2.517 9.267 ( -1.818 3.900 0.017) 4.303 9.267 ( 1.818 3.900 0.017) 4.303 9.453 ( -2.766 -4.831 -0.037) 5.567 9.453 ( 2.766 -4.831 -0.037) 5.567 9.864 ( -1.350 2.164 0.087) 2.552 9.864 ( 1.350 2.164 0.087) 2.552 9.943 ( -0.828 -1.754 -0.085) 1.941 9.943 ( 0.828 -1.754 -0.085) 1.941 10.734 ( -1.032 2.909 0.460) 3.121 10.734 ( 1.032 2.909 0.460) 3.121 10.779 ( -0.803 0.730 -0.633) 1.257 10.779 ( 0.803 0.730 -0.633) 1.257 10.878 ( -0.636 2.857 0.289) 2.942 10.878 ( 0.636 2.857 0.289) 2.942 10.916 ( -0.215 1.128 -0.108) 1.153 10.916 ( 0.215 1.128 -0.108) 1.153 12.896 ( -0.375 3.510 0.012) 3.530 12.896 ( 0.375 3.510 0.012) 3.530 12.955 ( -1.363 0.707 -0.098) 1.538 12.955 ( 1.363 0.707 -0.098) 1.538 13.005 ( -1.410 2.276 0.121) 2.681 13.005 ( 1.410 2.276 0.121) 2.681 13.095 ( -0.434 -2.047 -0.030) 2.093 13.095 ( 0.434 -2.047 -0.030) 2.093 13.974 ( -0.262 0.418 0.967) 1.086 13.974 ( 0.262 0.418 0.967) 1.086 14.007 ( -0.492 0.081 -1.727) 1.798 14.007 ( 0.492 0.081 -1.727) 1.798 14.104 ( -0.766 0.407 1.968) 2.151 14.104 ( 0.766 0.407 1.968) 2.151 14.135 ( -0.893 0.447 -1.213) 1.571 14.135 ( 0.893 0.447 -1.213) 1.571 ======================= Grid point 186 (42/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 0.000 0.000 17.290) 17.290 2.182 ( 0.000 0.000 17.290) 17.290 2.540 ( 0.000 0.000 -19.059) 19.059 2.540 ( 0.000 0.000 -19.059) 19.059 3.063 ( -0.000 -0.000 0.089) 0.089 3.063 ( 0.000 0.000 0.089) 0.089 3.064 ( -0.000 -0.000 0.064) 0.064 3.064 ( 0.000 0.000 0.064) 0.064 3.294 ( -0.000 -0.000 0.872) 0.872 3.294 ( -0.000 -0.000 0.872) 0.872 3.305 ( 0.000 0.000 0.016) 0.016 3.305 ( 0.000 0.000 0.016) 0.016 3.575 ( 0.000 0.000 0.270) 0.270 3.575 ( 0.000 0.000 0.270) 0.270 3.594 ( -0.000 -0.000 -1.294) 1.294 3.594 ( 0.000 0.000 -1.294) 1.294 3.666 ( -0.000 -0.000 2.576) 2.576 3.666 ( -0.000 -0.000 2.576) 2.576 3.689 ( 0.000 0.000 -0.364) 0.364 3.689 ( 0.000 0.000 -0.364) 0.364 3.894 ( 0.000 0.000 5.145) 5.145 3.894 ( 0.000 0.000 5.145) 5.145 3.991 ( 0.000 0.000 -4.465) 4.465 3.991 ( 0.000 0.000 -4.465) 4.465 5.682 ( -0.000 -0.000 1.504) 1.504 5.682 ( 0.000 0.000 1.504) 1.504 5.713 ( -0.000 -0.000 -1.609) 1.609 5.713 ( 0.000 0.000 -1.609) 1.609 6.126 ( 0.000 0.000 3.062) 3.062 6.126 ( 0.000 0.000 3.062) 3.062 6.185 ( -0.000 -0.000 -2.826) 2.826 6.185 ( 0.000 0.000 -2.826) 2.826 7.766 ( 0.000 0.000 1.861) 1.861 7.766 ( 0.000 0.000 1.861) 1.861 7.805 ( -0.000 -0.000 -1.965) 1.965 7.805 ( 0.000 0.000 -1.965) 1.965 8.433 ( 0.000 0.000 0.510) 0.510 8.433 ( 0.000 0.000 0.510) 0.510 8.442 ( -0.000 -0.000 -0.407) 0.407 8.442 ( 0.000 0.000 -0.407) 0.407 9.348 ( -0.000 -0.000 0.646) 0.646 9.348 ( -0.000 -0.000 0.646) 0.646 9.361 ( 0.000 0.000 -0.629) 0.629 9.361 ( 0.000 0.000 -0.629) 0.629 9.903 ( -0.000 -0.000 0.332) 0.332 9.903 ( 0.000 0.000 0.332) 0.332 9.909 ( 0.000 0.000 -0.356) 0.356 9.909 ( 0.000 0.000 -0.356) 0.356 10.763 ( 0.000 0.000 1.107) 1.107 10.763 ( 0.000 0.000 1.107) 1.107 10.786 ( 0.000 0.000 -1.269) 1.269 10.786 ( 0.000 0.000 -1.269) 1.269 10.912 ( 0.000 0.000 0.680) 0.680 10.912 ( 0.000 0.000 0.680) 0.680 10.924 ( -0.000 -0.000 -0.504) 0.504 10.924 ( -0.000 -0.000 -0.504) 0.504 12.944 ( -0.000 -0.000 0.407) 0.407 12.944 ( 0.000 0.000 0.407) 0.407 12.953 ( -0.000 -0.000 -0.551) 0.551 12.953 ( 0.000 0.000 -0.551) 0.551 13.043 ( -0.000 -0.000 0.763) 0.763 13.043 ( -0.000 -0.000 0.763) 0.763 13.057 ( 0.000 0.000 -0.613) 0.613 13.057 ( 0.000 0.000 -0.613) 0.613 13.978 ( 0.000 0.000 1.154) 1.154 13.978 ( 0.000 0.000 1.154) 1.154 14.008 ( 0.000 0.000 -1.941) 1.941 14.008 ( 0.000 0.000 -1.941) 1.941 14.108 ( 0.000 0.000 2.057) 2.057 14.108 ( 0.000 0.000 2.057) 2.057 14.140 ( 0.000 0.000 -1.276) 1.276 14.140 ( 0.000 0.000 -1.276) 1.276 =================== 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 3/21600 10.0 869.894 869.894 1920.699 -0.000 -0.000 0.000 3/21600 20.0 661.353 661.353 719.183 -0.000 -0.000 0.000 3/21600 30.0 329.201 329.201 283.654 -0.000 -0.000 0.000 3/21600 40.0 204.959 204.959 162.802 -0.000 -0.000 0.000 3/21600 50.0 145.766 145.766 112.146 -0.000 -0.000 0.000 3/21600 60.0 111.270 111.270 84.621 -0.000 -0.000 0.000 3/21600 70.0 88.663 88.663 67.190 -0.000 -0.000 0.000 3/21600 80.0 72.832 72.832 55.157 -0.000 -0.000 0.000 3/21600 90.0 61.276 61.276 46.412 -0.000 -0.000 0.000 3/21600 100.0 52.580 52.580 39.835 -0.000 -0.000 0.000 3/21600 110.0 45.874 45.874 34.759 -0.000 -0.000 0.000 3/21600 120.0 40.591 40.591 30.754 -0.000 -0.000 0.000 3/21600 130.0 36.350 36.350 27.534 -0.000 -0.000 0.000 3/21600 140.0 32.886 32.886 24.903 -0.000 -0.000 0.000 3/21600 150.0 30.014 30.014 22.720 -0.000 -0.000 0.000 3/21600 160.0 27.601 27.601 20.884 -0.000 -0.000 0.000 3/21600 170.0 25.548 25.548 19.323 -0.000 -0.000 0.000 3/21600 180.0 23.783 23.783 17.980 -0.000 -0.000 0.000 3/21600 190.0 22.250 22.250 16.814 -0.000 -0.000 0.000 3/21600 200.0 20.907 20.907 15.792 -0.000 -0.000 0.000 3/21600 210.0 19.721 19.721 14.890 -0.000 -0.000 0.000 3/21600 220.0 18.666 18.666 14.089 -0.000 -0.000 0.000 3/21600 230.0 17.722 17.722 13.371 -0.000 -0.000 0.000 3/21600 240.0 16.871 16.871 12.725 -0.000 -0.000 0.000 3/21600 250.0 16.102 16.102 12.141 -0.000 -0.000 0.000 3/21600 260.0 15.402 15.402 11.610 -0.000 -0.000 0.000 3/21600 270.0 14.762 14.762 11.125 -0.000 -0.000 0.000 3/21600 280.0 14.176 14.176 10.680 -0.000 -0.000 0.000 3/21600 290.0 13.636 13.636 10.271 -0.000 -0.000 0.000 3/21600 300.0 13.137 13.137 9.893 -0.000 -0.000 0.000 3/21600 310.0 12.674 12.674 9.542 -0.000 -0.000 0.000 3/21600 320.0 12.244 12.244 9.217 -0.000 -0.000 0.000 3/21600 330.0 11.844 11.844 8.913 -0.000 -0.000 0.000 3/21600 340.0 11.469 11.469 8.630 -0.000 -0.000 0.000 3/21600 350.0 11.119 11.119 8.365 -0.000 -0.000 0.000 3/21600 360.0 10.789 10.789 8.116 -0.000 -0.000 0.000 3/21600 370.0 10.480 10.480 7.882 -0.000 -0.000 0.000 3/21600 380.0 10.188 10.188 7.661 -0.000 -0.000 0.000 3/21600 390.0 9.912 9.912 7.453 -0.000 -0.000 0.000 3/21600 400.0 9.652 9.652 7.256 -0.000 -0.000 0.000 3/21600 410.0 9.405 9.405 7.070 -0.000 -0.000 0.000 3/21600 420.0 9.171 9.171 6.893 -0.000 -0.000 0.000 3/21600 430.0 8.948 8.948 6.725 -0.000 -0.000 0.000 3/21600 440.0 8.737 8.737 6.565 -0.000 -0.000 0.000 3/21600 450.0 8.535 8.535 6.413 -0.000 -0.000 0.000 3/21600 460.0 8.343 8.343 6.268 -0.000 -0.000 0.000 3/21600 470.0 8.159 8.159 6.130 -0.000 -0.000 0.000 3/21600 480.0 7.983 7.983 5.997 -0.000 -0.000 0.000 3/21600 490.0 7.815 7.815 5.871 -0.000 -0.000 0.000 3/21600 500.0 7.655 7.655 5.750 -0.000 -0.000 0.000 3/21600 510.0 7.500 7.500 5.633 -0.000 -0.000 0.000 3/21600 520.0 7.352 7.352 5.522 -0.000 -0.000 0.000 3/21600 530.0 7.210 7.210 5.415 -0.000 -0.000 0.000 3/21600 540.0 7.073 7.073 5.312 -0.000 -0.000 0.000 3/21600 550.0 6.942 6.942 5.213 -0.000 -0.000 0.000 3/21600 560.0 6.815 6.815 5.117 -0.000 -0.000 0.000 3/21600 570.0 6.693 6.693 5.025 -0.000 -0.000 0.000 3/21600 580.0 6.576 6.576 4.937 -0.000 -0.000 0.000 3/21600 590.0 6.462 6.462 4.851 -0.000 -0.000 0.000 3/21600 600.0 6.353 6.353 4.769 -0.000 -0.000 0.000 3/21600 610.0 6.247 6.247 4.689 -0.000 -0.000 0.000 3/21600 620.0 6.144 6.144 4.612 -0.000 -0.000 0.000 3/21600 630.0 6.045 6.045 4.538 -0.000 -0.000 0.000 3/21600 640.0 5.950 5.950 4.466 -0.000 -0.000 0.000 3/21600 650.0 5.857 5.857 4.396 -0.000 -0.000 0.000 3/21600 660.0 5.767 5.767 4.328 -0.000 -0.000 0.000 3/21600 670.0 5.680 5.680 4.263 -0.000 -0.000 0.000 3/21600 680.0 5.595 5.595 4.199 -0.000 -0.000 0.000 3/21600 690.0 5.513 5.513 4.137 -0.000 -0.000 0.000 3/21600 700.0 5.434 5.434 4.078 -0.000 -0.000 0.000 3/21600 710.0 5.356 5.356 4.019 -0.000 -0.000 0.000 3/21600 720.0 5.281 5.281 3.963 -0.000 -0.000 0.000 3/21600 730.0 5.208 5.208 3.908 -0.000 -0.000 0.000 3/21600 740.0 5.137 5.137 3.855 -0.000 -0.000 0.000 3/21600 750.0 5.068 5.068 3.803 -0.000 -0.000 0.000 3/21600 760.0 5.001 5.001 3.752 -0.000 -0.000 0.000 3/21600 770.0 4.936 4.936 3.703 -0.000 -0.000 0.000 3/21600 780.0 4.872 4.872 3.655 -0.000 -0.000 0.000 3/21600 790.0 4.810 4.810 3.609 -0.000 -0.000 0.000 3/21600 800.0 4.750 4.750 3.563 -0.000 -0.000 0.000 3/21600 810.0 4.691 4.691 3.519 -0.000 -0.000 0.000 3/21600 820.0 4.633 4.633 3.476 -0.000 -0.000 0.000 3/21600 830.0 4.577 4.577 3.433 -0.000 -0.000 0.000 3/21600 840.0 4.522 4.522 3.392 -0.000 -0.000 0.000 3/21600 850.0 4.469 4.469 3.352 -0.000 -0.000 0.000 3/21600 860.0 4.417 4.417 3.313 -0.000 -0.000 0.000 3/21600 870.0 4.366 4.366 3.275 -0.000 -0.000 0.000 3/21600 880.0 4.316 4.316 3.237 -0.000 -0.000 0.000 3/21600 890.0 4.267 4.267 3.201 -0.000 -0.000 0.000 3/21600 900.0 4.220 4.220 3.165 -0.000 -0.000 0.000 3/21600 910.0 4.173 4.173 3.130 -0.000 -0.000 0.000 3/21600 920.0 4.128 4.128 3.096 -0.000 -0.000 0.000 3/21600 930.0 4.083 4.083 3.062 -0.000 -0.000 0.000 3/21600 940.0 4.040 4.040 3.030 -0.000 -0.000 0.000 3/21600 950.0 3.997 3.997 2.998 -0.000 -0.000 0.000 3/21600 960.0 3.955 3.955 2.966 -0.000 -0.000 0.000 3/21600 970.0 3.914 3.914 2.936 -0.000 -0.000 0.000 3/21600 980.0 3.874 3.874 2.906 -0.000 -0.000 0.000 3/21600 990.0 3.835 3.835 2.876 -0.000 -0.000 0.000 3/21600 1000.0 3.797 3.797 2.847 -0.000 -0.000 0.000 3/21600 Thermal conductivity related properties were written into "kappa-m10103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:16:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|