----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:49:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.308469179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.945039979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.249620710000000 Atomic positions (fractional): *1 S 0.87468767619451 0.75000000000000 0.06727344361857 32.065 2 S 0.12531232380549 0.25000000000000 0.93272655638143 32.065 3 S 0.37468767619451 0.75000000000000 0.43272655638143 32.065 4 S 0.62531232380549 0.25000000000000 0.56727344361857 32.065 *5 S 0.64624010892050 0.75000000000000 0.28112722004022 32.065 6 S 0.35375989107950 0.25000000000000 0.71887277995978 32.065 7 S 0.14624010892050 0.75000000000000 0.21887277995978 32.065 8 S 0.85375989107950 0.25000000000000 0.78112722004022 32.065 *9 S 0.99390070373509 0.25000000000000 0.39030107672289 32.065 10 S 0.00609929626491 0.75000000000000 0.60969892327711 32.065 11 S 0.49390070373509 0.25000000000000 0.10969892327711 32.065 12 S 0.50609929626491 0.75000000000000 0.89030107672289 32.065 *13 Sm 0.64226446519788 0.75000000000000 0.70419563546788 150.360 14 Sm 0.35773553480212 0.25000000000000 0.29580436453212 150.360 15 Sm 0.14226446519788 0.75000000000000 0.79580436453212 150.360 16 Sm 0.85773553480212 0.25000000000000 0.20419563546788 150.360 *17 Sm 0.26559636107891 0.75000000000000 0.04368655714414 150.360 18 Sm 0.73440363892109 0.25000000000000 0.95631344285586 150.360 19 Sm 0.76559636107891 0.75000000000000 0.45631344285586 150.360 20 Sm 0.23440363892109 0.25000000000000 0.54368655714414 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.308469179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.945039979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.249620710000000 Atomic positions (fractional): *1 S 0.87468767619451 0.75000000000000 0.06727344361857 32.065 > 1 2 S 0.12531232380549 0.25000000000000 0.93272655638143 32.065 > 2 3 S 0.37468767619451 0.75000000000000 0.43272655638143 32.065 > 3 4 S 0.62531232380549 0.25000000000000 0.56727344361857 32.065 > 4 *5 S 0.64624010892050 0.75000000000000 0.28112722004022 32.065 > 5 6 S 0.35375989107950 0.25000000000000 0.71887277995978 32.065 > 6 7 S 0.14624010892050 0.75000000000000 0.21887277995978 32.065 > 7 8 S 0.85375989107950 0.25000000000000 0.78112722004022 32.065 > 8 *9 S 0.99390070373509 0.25000000000000 0.39030107672289 32.065 > 9 10 S 0.00609929626491 0.75000000000000 0.60969892327711 32.065 > 10 11 S 0.49390070373509 0.25000000000000 0.10969892327711 32.065 > 11 12 S 0.50609929626491 0.75000000000000 0.89030107672289 32.065 > 12 *13 Sm 0.64226446519788 0.75000000000000 0.70419563546788 150.360 > 13 14 Sm 0.35773553480212 0.25000000000000 0.29580436453212 150.360 > 14 15 Sm 0.14226446519788 0.75000000000000 0.79580436453212 150.360 > 15 16 Sm 0.85773553480212 0.25000000000000 0.20419563546788 150.360 > 16 *17 Sm 0.26559636107891 0.75000000000000 0.04368655714414 150.360 > 17 18 Sm 0.73440363892109 0.25000000000000 0.95631344285586 150.360 > 18 19 Sm 0.76559636107891 0.75000000000000 0.45631344285586 150.360 > 19 20 Sm 0.23440363892109 0.25000000000000 0.54368655714414 150.360 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.616938359999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.835119939999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.249620710000000 Atomic positions (fractional): *1 S 0.43734383809726 0.25000000000000 0.06727344361857 32.065 > 1 2 S 0.93734383809726 0.25000000000000 0.06727344361857 32.065 > 1 3 S 0.43734383809726 0.58333333333333 0.06727344361857 32.065 > 1 4 S 0.93734383809726 0.58333333333333 0.06727344361857 32.065 > 1 5 S 0.43734383809726 0.91666666666667 0.06727344361857 32.065 > 1 6 S 0.93734383809726 0.91666666666667 0.06727344361857 32.065 > 1 7 S 0.06265616190274 0.08333333333333 0.93272655638143 32.065 > 2 8 S 0.56265616190274 0.08333333333333 0.93272655638143 32.065 > 2 9 S 0.06265616190274 0.41666666666667 0.93272655638143 32.065 > 2 10 S 0.56265616190274 0.41666666666667 0.93272655638143 32.065 > 2 11 S 0.06265616190274 0.75000000000000 0.93272655638143 32.065 > 2 12 S 0.56265616190274 0.75000000000000 0.93272655638143 32.065 > 2 13 S 0.18734383809726 0.25000000000000 0.43272655638143 32.065 > 3 14 S 0.68734383809726 0.25000000000000 0.43272655638143 32.065 > 3 15 S 0.18734383809726 0.58333333333333 0.43272655638143 32.065 > 3 16 S 0.68734383809726 0.58333333333333 0.43272655638143 32.065 > 3 17 S 0.18734383809726 0.91666666666667 0.43272655638143 32.065 > 3 18 S 0.68734383809726 0.91666666666667 0.43272655638143 32.065 > 3 19 S 0.31265616190274 0.08333333333333 0.56727344361857 32.065 > 4 20 S 0.81265616190274 0.08333333333333 0.56727344361857 32.065 > 4 21 S 0.31265616190274 0.41666666666667 0.56727344361857 32.065 > 4 22 S 0.81265616190274 0.41666666666667 0.56727344361857 32.065 > 4 23 S 0.31265616190274 0.75000000000000 0.56727344361857 32.065 > 4 24 S 0.81265616190274 0.75000000000000 0.56727344361857 32.065 > 4 *25 S 0.32312005446025 0.25000000000000 0.28112722004022 32.065 > 5 26 S 0.82312005446025 0.25000000000000 0.28112722004022 32.065 > 5 27 S 0.32312005446025 0.58333333333333 0.28112722004022 32.065 > 5 28 S 0.82312005446025 0.58333333333333 0.28112722004022 32.065 > 5 29 S 0.32312005446025 0.91666666666667 0.28112722004022 32.065 > 5 30 S 0.82312005446025 0.91666666666667 0.28112722004022 32.065 > 5 31 S 0.17687994553975 0.08333333333333 0.71887277995978 32.065 > 6 32 S 0.67687994553975 0.08333333333333 0.71887277995978 32.065 > 6 33 S 0.17687994553975 0.41666666666667 0.71887277995978 32.065 > 6 34 S 0.67687994553975 0.41666666666667 0.71887277995978 32.065 > 6 35 S 0.17687994553975 0.75000000000000 0.71887277995978 32.065 > 6 36 S 0.67687994553975 0.75000000000000 0.71887277995978 32.065 > 6 37 S 0.07312005446025 0.25000000000000 0.21887277995978 32.065 > 7 38 S 0.57312005446025 0.25000000000000 0.21887277995978 32.065 > 7 39 S 0.07312005446025 0.58333333333333 0.21887277995978 32.065 > 7 40 S 0.57312005446025 0.58333333333333 0.21887277995978 32.065 > 7 41 S 0.07312005446025 0.91666666666667 0.21887277995978 32.065 > 7 42 S 0.57312005446025 0.91666666666667 0.21887277995978 32.065 > 7 43 S 0.42687994553975 0.08333333333333 0.78112722004022 32.065 > 8 44 S 0.92687994553975 0.08333333333333 0.78112722004022 32.065 > 8 45 S 0.42687994553975 0.41666666666667 0.78112722004022 32.065 > 8 46 S 0.92687994553975 0.41666666666667 0.78112722004022 32.065 > 8 47 S 0.42687994553975 0.75000000000000 0.78112722004022 32.065 > 8 48 S 0.92687994553975 0.75000000000000 0.78112722004022 32.065 > 8 *49 S 0.49695035186754 0.08333333333333 0.39030107672289 32.065 > 9 50 S 0.99695035186754 0.08333333333333 0.39030107672289 32.065 > 9 51 S 0.49695035186754 0.41666666666667 0.39030107672289 32.065 > 9 52 S 0.99695035186754 0.41666666666667 0.39030107672289 32.065 > 9 53 S 0.49695035186754 0.75000000000000 0.39030107672289 32.065 > 9 54 S 0.99695035186754 0.75000000000000 0.39030107672289 32.065 > 9 55 S 0.00304964813245 0.25000000000000 0.60969892327711 32.065 > 10 56 S 0.50304964813246 0.25000000000000 0.60969892327711 32.065 > 10 57 S 0.00304964813245 0.58333333333333 0.60969892327711 32.065 > 10 58 S 0.50304964813246 0.58333333333333 0.60969892327711 32.065 > 10 59 S 0.00304964813245 0.91666666666667 0.60969892327711 32.065 > 10 60 S 0.50304964813246 0.91666666666667 0.60969892327711 32.065 > 10 61 S 0.24695035186754 0.08333333333333 0.10969892327711 32.065 > 11 62 S 0.74695035186754 0.08333333333333 0.10969892327711 32.065 > 11 63 S 0.24695035186754 0.41666666666667 0.10969892327711 32.065 > 11 64 S 0.74695035186754 0.41666666666667 0.10969892327711 32.065 > 11 65 S 0.24695035186754 0.75000000000000 0.10969892327711 32.065 > 11 66 S 0.74695035186754 0.75000000000000 0.10969892327711 32.065 > 11 67 S 0.25304964813246 0.25000000000000 0.89030107672289 32.065 > 12 68 S 0.75304964813246 0.25000000000000 0.89030107672289 32.065 > 12 69 S 0.25304964813246 0.58333333333333 0.89030107672289 32.065 > 12 70 S 0.75304964813246 0.58333333333333 0.89030107672289 32.065 > 12 71 S 0.25304964813246 0.91666666666667 0.89030107672289 32.065 > 12 72 S 0.75304964813246 0.91666666666667 0.89030107672289 32.065 > 12 *73 Sm 0.32113223259894 0.25000000000000 0.70419563546788 150.360 > 13 74 Sm 0.82113223259894 0.25000000000000 0.70419563546788 150.360 > 13 75 Sm 0.32113223259894 0.58333333333333 0.70419563546788 150.360 > 13 76 Sm 0.82113223259894 0.58333333333333 0.70419563546788 150.360 > 13 77 Sm 0.32113223259894 0.91666666666667 0.70419563546788 150.360 > 13 78 Sm 0.82113223259894 0.91666666666667 0.70419563546788 150.360 > 13 79 Sm 0.17886776740106 0.08333333333333 0.29580436453212 150.360 > 14 80 Sm 0.67886776740106 0.08333333333333 0.29580436453212 150.360 > 14 81 Sm 0.17886776740106 0.41666666666667 0.29580436453212 150.360 > 14 82 Sm 0.67886776740106 0.41666666666667 0.29580436453212 150.360 > 14 83 Sm 0.17886776740106 0.75000000000000 0.29580436453212 150.360 > 14 84 Sm 0.67886776740106 0.75000000000000 0.29580436453212 150.360 > 14 85 Sm 0.07113223259894 0.25000000000000 0.79580436453212 150.360 > 15 86 Sm 0.57113223259894 0.25000000000000 0.79580436453212 150.360 > 15 87 Sm 0.07113223259894 0.58333333333333 0.79580436453212 150.360 > 15 88 Sm 0.57113223259894 0.58333333333333 0.79580436453212 150.360 > 15 89 Sm 0.07113223259894 0.91666666666667 0.79580436453212 150.360 > 15 90 Sm 0.57113223259894 0.91666666666667 0.79580436453212 150.360 > 15 91 Sm 0.42886776740106 0.08333333333333 0.20419563546788 150.360 > 16 92 Sm 0.92886776740106 0.08333333333333 0.20419563546788 150.360 > 16 93 Sm 0.42886776740106 0.41666666666667 0.20419563546788 150.360 > 16 94 Sm 0.92886776740106 0.41666666666667 0.20419563546788 150.360 > 16 95 Sm 0.42886776740106 0.75000000000000 0.20419563546788 150.360 > 16 96 Sm 0.92886776740106 0.75000000000000 0.20419563546788 150.360 > 16 *97 Sm 0.13279818053946 0.25000000000000 0.04368655714414 150.360 > 17 98 Sm 0.63279818053946 0.25000000000000 0.04368655714414 150.360 > 17 99 Sm 0.13279818053946 0.58333333333333 0.04368655714414 150.360 > 17 100 Sm 0.63279818053946 0.58333333333333 0.04368655714414 150.360 > 17 101 Sm 0.13279818053946 0.91666666666667 0.04368655714414 150.360 > 17 102 Sm 0.63279818053946 0.91666666666667 0.04368655714414 150.360 > 17 103 Sm 0.36720181946054 0.08333333333333 0.95631344285586 150.360 > 18 104 Sm 0.86720181946054 0.08333333333333 0.95631344285586 150.360 > 18 105 Sm 0.36720181946054 0.41666666666667 0.95631344285586 150.360 > 18 106 Sm 0.86720181946054 0.41666666666667 0.95631344285586 150.360 > 18 107 Sm 0.36720181946054 0.75000000000000 0.95631344285586 150.360 > 18 108 Sm 0.86720181946054 0.75000000000000 0.95631344285586 150.360 > 18 109 Sm 0.38279818053946 0.25000000000000 0.45631344285586 150.360 > 19 110 Sm 0.88279818053946 0.25000000000000 0.45631344285586 150.360 > 19 111 Sm 0.38279818053946 0.58333333333333 0.45631344285586 150.360 > 19 112 Sm 0.88279818053946 0.58333333333333 0.45631344285586 150.360 > 19 113 Sm 0.38279818053946 0.91666666666667 0.45631344285586 150.360 > 19 114 Sm 0.88279818053946 0.91666666666667 0.45631344285586 150.360 > 19 115 Sm 0.11720181946054 0.08333333333333 0.54368655714414 150.360 > 20 116 Sm 0.61720181946054 0.08333333333333 0.54368655714414 150.360 > 20 117 Sm 0.11720181946054 0.41666666666667 0.54368655714414 150.360 > 20 118 Sm 0.61720181946054 0.41666666666667 0.54368655714414 150.360 > 20 119 Sm 0.11720181946054 0.75000000000000 0.54368655714414 150.360 > 20 120 Sm 0.61720181946054 0.75000000000000 0.54368655714414 150.360 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4864339 0.0000000 0.0000000 0.0000000 8.7310927 0.0000000 0.0000000 0.0000000 9.3269812 -------------------------- Born effective charges -------------------------- 1 S -2.0754559 0.0000000 -0.2442993 0.0000000 -3.0981485 0.0000000 -0.3833513 0.0000000 -2.9231406 2 S -2.0754559 0.0000000 -0.2442993 0.0000000 -3.0981485 0.0000000 -0.3833513 0.0000000 -2.9231406 3 S -2.0754559 0.0000000 0.2442993 0.0000000 -3.0981485 0.0000000 0.3833513 0.0000000 -2.9231406 4 S -2.0754559 0.0000000 0.2442993 0.0000000 -3.0981485 0.0000000 0.3833513 0.0000000 -2.9231406 5 S -2.5868932 0.0000000 0.3238512 0.0000000 -3.1612469 0.0000000 0.4265056 0.0000000 -2.2091211 6 S -2.5868932 0.0000000 0.3238512 0.0000000 -3.1612469 0.0000000 0.4265056 0.0000000 -2.2091211 7 S -2.5868932 0.0000000 -0.3238512 0.0000000 -3.1612469 0.0000000 -0.4265056 0.0000000 -2.2091211 8 S -2.5868932 0.0000000 -0.3238512 0.0000000 -3.1612469 0.0000000 -0.4265056 0.0000000 -2.2091211 9 S -2.8763650 0.0000000 -0.0546911 0.0000000 -2.2600936 0.0000000 0.4659394 0.0000000 -2.9778038 10 S -2.8763650 0.0000000 -0.0546911 0.0000000 -2.2600936 0.0000000 0.4659394 0.0000000 -2.9778038 11 S -2.8763650 0.0000000 0.0546911 0.0000000 -2.2600936 0.0000000 -0.4659394 0.0000000 -2.9778038 12 S -2.8763650 0.0000000 0.0546911 0.0000000 -2.2600936 0.0000000 -0.4659394 0.0000000 -2.9778038 13 Sm 3.6709316 0.0000000 0.0232291 0.0000000 4.5826997 0.0000000 -0.1521785 0.0000000 3.9759259 14 Sm 3.6709316 0.0000000 0.0232291 0.0000000 4.5826997 0.0000000 -0.1521785 0.0000000 3.9759259 15 Sm 3.6709316 0.0000000 -0.0232291 0.0000000 4.5826997 0.0000000 0.1521785 0.0000000 3.9759259 16 Sm 3.6709316 0.0000000 -0.0232291 0.0000000 4.5826997 0.0000000 0.1521785 0.0000000 3.9759259 17 Sm 3.8677825 0.0000000 -0.1362761 0.0000000 3.9367894 0.0000000 0.3624423 0.0000000 4.1341395 18 Sm 3.8677825 0.0000000 -0.1362761 0.0000000 3.9367894 0.0000000 0.3624423 0.0000000 4.1341395 19 Sm 3.8677825 0.0000000 0.1362761 0.0000000 3.9367894 0.0000000 -0.3624423 0.0000000 4.1341395 20 Sm 3.8677825 0.0000000 0.1362761 0.0000000 3.9367894 0.0000000 -0.3624423 0.0000000 4.1341395 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.187 Solver_block: 200 / 320 - Time: 2.151 Solver_block: 300 / 320 - Time: 2.156 Solver_block: 320 / 320 - Time: 0.539 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.158 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:49:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:49:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.308469179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.945039979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.249620710000000 Atomic positions (fractional): 1 S 0.87468767619451 0.75000000000000 0.06727344361857 32.065 2 S 0.12531232380549 0.25000000000000 0.93272655638143 32.065 3 S 0.37468767619451 0.75000000000000 0.43272655638143 32.065 4 S 0.62531232380549 0.25000000000000 0.56727344361857 32.065 5 S 0.64624010892050 0.75000000000000 0.28112722004022 32.065 6 S 0.35375989107950 0.25000000000000 0.71887277995978 32.065 7 S 0.14624010892050 0.75000000000000 0.21887277995978 32.065 8 S 0.85375989107950 0.25000000000000 0.78112722004022 32.065 9 S 0.99390070373509 0.25000000000000 0.39030107672289 32.065 10 S 0.00609929626491 0.75000000000000 0.60969892327711 32.065 11 S 0.49390070373509 0.25000000000000 0.10969892327711 32.065 12 S 0.50609929626491 0.75000000000000 0.89030107672289 32.065 13 Sm 0.64226446519788 0.75000000000000 0.70419563546788 150.360 14 Sm 0.35773553480212 0.25000000000000 0.29580436453212 150.360 15 Sm 0.14226446519788 0.75000000000000 0.79580436453212 150.360 16 Sm 0.85773553480212 0.25000000000000 0.20419563546788 150.360 17 Sm 0.26559636107891 0.75000000000000 0.04368655714414 150.360 18 Sm 0.73440363892109 0.25000000000000 0.95631344285586 150.360 19 Sm 0.76559636107891 0.75000000000000 0.45631344285586 150.360 20 Sm 0.23440363892109 0.25000000000000 0.54368655714414 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.616938359999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.835119939999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.249620710000000 Atomic positions (fractional): 1 S 0.43734383809726 0.25000000000000 0.06727344361857 32.065 > 1 2 S 0.93734383809726 0.25000000000000 0.06727344361857 32.065 > 1 3 S 0.43734383809726 0.58333333333333 0.06727344361857 32.065 > 1 4 S 0.93734383809726 0.58333333333333 0.06727344361857 32.065 > 1 5 S 0.43734383809726 0.91666666666667 0.06727344361857 32.065 > 1 6 S 0.93734383809726 0.91666666666667 0.06727344361857 32.065 > 1 7 S 0.06265616190274 0.08333333333333 0.93272655638143 32.065 > 7 8 S 0.56265616190274 0.08333333333333 0.93272655638143 32.065 > 7 9 S 0.06265616190274 0.41666666666667 0.93272655638143 32.065 > 7 10 S 0.56265616190274 0.41666666666667 0.93272655638143 32.065 > 7 11 S 0.06265616190274 0.75000000000000 0.93272655638143 32.065 > 7 12 S 0.56265616190274 0.75000000000000 0.93272655638143 32.065 > 7 13 S 0.18734383809726 0.25000000000000 0.43272655638143 32.065 > 13 14 S 0.68734383809726 0.25000000000000 0.43272655638143 32.065 > 13 15 S 0.18734383809726 0.58333333333333 0.43272655638143 32.065 > 13 16 S 0.68734383809726 0.58333333333333 0.43272655638143 32.065 > 13 17 S 0.18734383809726 0.91666666666667 0.43272655638143 32.065 > 13 18 S 0.68734383809726 0.91666666666667 0.43272655638143 32.065 > 13 19 S 0.31265616190274 0.08333333333333 0.56727344361857 32.065 > 19 20 S 0.81265616190274 0.08333333333333 0.56727344361857 32.065 > 19 21 S 0.31265616190274 0.41666666666667 0.56727344361857 32.065 > 19 22 S 0.81265616190274 0.41666666666667 0.56727344361857 32.065 > 19 23 S 0.31265616190274 0.75000000000000 0.56727344361857 32.065 > 19 24 S 0.81265616190274 0.75000000000000 0.56727344361857 32.065 > 19 25 S 0.32312005446025 0.25000000000000 0.28112722004022 32.065 > 25 26 S 0.82312005446025 0.25000000000000 0.28112722004022 32.065 > 25 27 S 0.32312005446025 0.58333333333333 0.28112722004022 32.065 > 25 28 S 0.82312005446025 0.58333333333333 0.28112722004022 32.065 > 25 29 S 0.32312005446025 0.91666666666667 0.28112722004022 32.065 > 25 30 S 0.82312005446025 0.91666666666667 0.28112722004022 32.065 > 25 31 S 0.17687994553975 0.08333333333333 0.71887277995978 32.065 > 31 32 S 0.67687994553975 0.08333333333333 0.71887277995978 32.065 > 31 33 S 0.17687994553975 0.41666666666667 0.71887277995978 32.065 > 31 34 S 0.67687994553975 0.41666666666667 0.71887277995978 32.065 > 31 35 S 0.17687994553975 0.75000000000000 0.71887277995978 32.065 > 31 36 S 0.67687994553975 0.75000000000000 0.71887277995978 32.065 > 31 37 S 0.07312005446025 0.25000000000000 0.21887277995978 32.065 > 37 38 S 0.57312005446025 0.25000000000000 0.21887277995978 32.065 > 37 39 S 0.07312005446025 0.58333333333333 0.21887277995978 32.065 > 37 40 S 0.57312005446025 0.58333333333333 0.21887277995978 32.065 > 37 41 S 0.07312005446025 0.91666666666667 0.21887277995978 32.065 > 37 42 S 0.57312005446025 0.91666666666667 0.21887277995978 32.065 > 37 43 S 0.42687994553975 0.08333333333333 0.78112722004022 32.065 > 43 44 S 0.92687994553975 0.08333333333333 0.78112722004022 32.065 > 43 45 S 0.42687994553975 0.41666666666667 0.78112722004022 32.065 > 43 46 S 0.92687994553975 0.41666666666667 0.78112722004022 32.065 > 43 47 S 0.42687994553975 0.75000000000000 0.78112722004022 32.065 > 43 48 S 0.92687994553975 0.75000000000000 0.78112722004022 32.065 > 43 49 S 0.49695035186754 0.08333333333333 0.39030107672289 32.065 > 49 50 S 0.99695035186754 0.08333333333333 0.39030107672289 32.065 > 49 51 S 0.49695035186754 0.41666666666667 0.39030107672289 32.065 > 49 52 S 0.99695035186754 0.41666666666667 0.39030107672289 32.065 > 49 53 S 0.49695035186754 0.75000000000000 0.39030107672289 32.065 > 49 54 S 0.99695035186754 0.75000000000000 0.39030107672289 32.065 > 49 55 S 0.00304964813245 0.25000000000000 0.60969892327711 32.065 > 55 56 S 0.50304964813246 0.25000000000000 0.60969892327711 32.065 > 55 57 S 0.00304964813245 0.58333333333333 0.60969892327711 32.065 > 55 58 S 0.50304964813246 0.58333333333333 0.60969892327711 32.065 > 55 59 S 0.00304964813245 0.91666666666667 0.60969892327711 32.065 > 55 60 S 0.50304964813246 0.91666666666667 0.60969892327711 32.065 > 55 61 S 0.24695035186754 0.08333333333333 0.10969892327711 32.065 > 61 62 S 0.74695035186754 0.08333333333333 0.10969892327711 32.065 > 61 63 S 0.24695035186754 0.41666666666667 0.10969892327711 32.065 > 61 64 S 0.74695035186754 0.41666666666667 0.10969892327711 32.065 > 61 65 S 0.24695035186754 0.75000000000000 0.10969892327711 32.065 > 61 66 S 0.74695035186754 0.75000000000000 0.10969892327711 32.065 > 61 67 S 0.25304964813246 0.25000000000000 0.89030107672289 32.065 > 67 68 S 0.75304964813246 0.25000000000000 0.89030107672289 32.065 > 67 69 S 0.25304964813246 0.58333333333333 0.89030107672289 32.065 > 67 70 S 0.75304964813246 0.58333333333333 0.89030107672289 32.065 > 67 71 S 0.25304964813246 0.91666666666667 0.89030107672289 32.065 > 67 72 S 0.75304964813246 0.91666666666667 0.89030107672289 32.065 > 67 73 Sm 0.32113223259894 0.25000000000000 0.70419563546788 150.360 > 73 74 Sm 0.82113223259894 0.25000000000000 0.70419563546788 150.360 > 73 75 Sm 0.32113223259894 0.58333333333333 0.70419563546788 150.360 > 73 76 Sm 0.82113223259894 0.58333333333333 0.70419563546788 150.360 > 73 77 Sm 0.32113223259894 0.91666666666667 0.70419563546788 150.360 > 73 78 Sm 0.82113223259894 0.91666666666667 0.70419563546788 150.360 > 73 79 Sm 0.17886776740106 0.08333333333333 0.29580436453212 150.360 > 79 80 Sm 0.67886776740106 0.08333333333333 0.29580436453212 150.360 > 79 81 Sm 0.17886776740106 0.41666666666667 0.29580436453212 150.360 > 79 82 Sm 0.67886776740106 0.41666666666667 0.29580436453212 150.360 > 79 83 Sm 0.17886776740106 0.75000000000000 0.29580436453212 150.360 > 79 84 Sm 0.67886776740106 0.75000000000000 0.29580436453212 150.360 > 79 85 Sm 0.07113223259894 0.25000000000000 0.79580436453212 150.360 > 85 86 Sm 0.57113223259894 0.25000000000000 0.79580436453212 150.360 > 85 87 Sm 0.07113223259894 0.58333333333333 0.79580436453212 150.360 > 85 88 Sm 0.57113223259894 0.58333333333333 0.79580436453212 150.360 > 85 89 Sm 0.07113223259894 0.91666666666667 0.79580436453212 150.360 > 85 90 Sm 0.57113223259894 0.91666666666667 0.79580436453212 150.360 > 85 91 Sm 0.42886776740106 0.08333333333333 0.20419563546788 150.360 > 91 92 Sm 0.92886776740106 0.08333333333333 0.20419563546788 150.360 > 91 93 Sm 0.42886776740106 0.41666666666667 0.20419563546788 150.360 > 91 94 Sm 0.92886776740106 0.41666666666667 0.20419563546788 150.360 > 91 95 Sm 0.42886776740106 0.75000000000000 0.20419563546788 150.360 > 91 96 Sm 0.92886776740106 0.75000000000000 0.20419563546788 150.360 > 91 97 Sm 0.13279818053946 0.25000000000000 0.04368655714414 150.360 > 97 98 Sm 0.63279818053946 0.25000000000000 0.04368655714414 150.360 > 97 99 Sm 0.13279818053946 0.58333333333333 0.04368655714414 150.360 > 97 100 Sm 0.63279818053946 0.58333333333333 0.04368655714414 150.360 > 97 101 Sm 0.13279818053946 0.91666666666667 0.04368655714414 150.360 > 97 102 Sm 0.63279818053946 0.91666666666667 0.04368655714414 150.360 > 97 103 Sm 0.36720181946054 0.08333333333333 0.95631344285586 150.360 > 103 104 Sm 0.86720181946054 0.08333333333333 0.95631344285586 150.360 > 103 105 Sm 0.36720181946054 0.41666666666667 0.95631344285586 150.360 > 103 106 Sm 0.86720181946054 0.41666666666667 0.95631344285586 150.360 > 103 107 Sm 0.36720181946054 0.75000000000000 0.95631344285586 150.360 > 103 108 Sm 0.86720181946054 0.75000000000000 0.95631344285586 150.360 > 103 109 Sm 0.38279818053946 0.25000000000000 0.45631344285586 150.360 > 109 110 Sm 0.88279818053946 0.25000000000000 0.45631344285586 150.360 > 109 111 Sm 0.38279818053946 0.58333333333333 0.45631344285586 150.360 > 109 112 Sm 0.88279818053946 0.58333333333333 0.45631344285586 150.360 > 109 113 Sm 0.38279818053946 0.91666666666667 0.45631344285586 150.360 > 109 114 Sm 0.88279818053946 0.91666666666667 0.45631344285586 150.360 > 109 115 Sm 0.11720181946054 0.08333333333333 0.54368655714414 150.360 > 115 116 Sm 0.61720181946054 0.08333333333333 0.54368655714414 150.360 > 115 117 Sm 0.11720181946054 0.41666666666667 0.54368655714414 150.360 > 115 118 Sm 0.61720181946054 0.41666666666667 0.54368655714414 150.360 > 115 119 Sm 0.11720181946054 0.75000000000000 0.54368655714414 150.360 > 115 120 Sm 0.61720181946054 0.75000000000000 0.54368655714414 150.360 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4864339 0.0000000 0.0000000 0.0000000 8.7310927 0.0000000 0.0000000 0.0000000 9.3269812 -------------------------- Born effective charges -------------------------- 1 S -2.0754559 0.0000000 -0.2442993 0.0000000 -3.0981485 0.0000000 -0.3833513 0.0000000 -2.9231406 2 S -2.0754559 0.0000000 -0.2442993 0.0000000 -3.0981485 0.0000000 -0.3833513 0.0000000 -2.9231406 3 S -2.0754559 0.0000000 0.2442993 0.0000000 -3.0981485 0.0000000 0.3833513 0.0000000 -2.9231406 4 S -2.0754559 0.0000000 0.2442993 0.0000000 -3.0981485 0.0000000 0.3833513 0.0000000 -2.9231406 5 S -2.5868932 0.0000000 0.3238512 0.0000000 -3.1612469 0.0000000 0.4265056 0.0000000 -2.2091211 6 S -2.5868932 0.0000000 0.3238512 0.0000000 -3.1612469 0.0000000 0.4265056 0.0000000 -2.2091211 7 S -2.5868932 0.0000000 -0.3238512 0.0000000 -3.1612469 0.0000000 -0.4265056 0.0000000 -2.2091211 8 S -2.5868932 0.0000000 -0.3238512 0.0000000 -3.1612469 0.0000000 -0.4265056 0.0000000 -2.2091211 9 S -2.8763650 0.0000000 -0.0546911 0.0000000 -2.2600936 0.0000000 0.4659394 0.0000000 -2.9778038 10 S -2.8763650 0.0000000 -0.0546911 0.0000000 -2.2600936 0.0000000 0.4659394 0.0000000 -2.9778038 11 S -2.8763650 0.0000000 0.0546911 0.0000000 -2.2600936 0.0000000 -0.4659394 0.0000000 -2.9778038 12 S -2.8763650 0.0000000 0.0546911 0.0000000 -2.2600936 0.0000000 -0.4659394 0.0000000 -2.9778038 13 Sm 3.6709316 0.0000000 0.0232291 0.0000000 4.5826997 0.0000000 -0.1521785 0.0000000 3.9759259 14 Sm 3.6709316 0.0000000 0.0232291 0.0000000 4.5826997 0.0000000 -0.1521785 0.0000000 3.9759259 15 Sm 3.6709316 0.0000000 -0.0232291 0.0000000 4.5826997 0.0000000 0.1521785 0.0000000 3.9759259 16 Sm 3.6709316 0.0000000 -0.0232291 0.0000000 4.5826997 0.0000000 0.1521785 0.0000000 3.9759259 17 Sm 3.8677825 0.0000000 -0.1362761 0.0000000 3.9367894 0.0000000 0.3624423 0.0000000 4.1341395 18 Sm 3.8677825 0.0000000 -0.1362761 0.0000000 3.9367894 0.0000000 0.3624423 0.0000000 4.1341395 19 Sm 3.8677825 0.0000000 0.1362761 0.0000000 3.9367894 0.0000000 -0.3624423 0.0000000 4.1341395 20 Sm 3.8677825 0.0000000 0.1362761 0.0000000 3.9367894 0.0000000 -0.3624423 0.0000000 4.1341395 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:50:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:50:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.308469179999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.945039979999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.249620710000000 Atomic positions (fractional): 1 S 0.87468767619451 0.75000000000000 0.06727344361857 32.065 2 S 0.12531232380549 0.25000000000000 0.93272655638143 32.065 3 S 0.37468767619451 0.75000000000000 0.43272655638143 32.065 4 S 0.62531232380549 0.25000000000000 0.56727344361857 32.065 5 S 0.64624010892050 0.75000000000000 0.28112722004022 32.065 6 S 0.35375989107950 0.25000000000000 0.71887277995978 32.065 7 S 0.14624010892050 0.75000000000000 0.21887277995978 32.065 8 S 0.85375989107950 0.25000000000000 0.78112722004022 32.065 9 S 0.99390070373509 0.25000000000000 0.39030107672289 32.065 10 S 0.00609929626491 0.75000000000000 0.60969892327711 32.065 11 S 0.49390070373509 0.25000000000000 0.10969892327711 32.065 12 S 0.50609929626491 0.75000000000000 0.89030107672289 32.065 13 Sm 0.64226446519788 0.75000000000000 0.70419563546788 150.360 14 Sm 0.35773553480212 0.25000000000000 0.29580436453212 150.360 15 Sm 0.14226446519788 0.75000000000000 0.79580436453212 150.360 16 Sm 0.85773553480212 0.25000000000000 0.20419563546788 150.360 17 Sm 0.26559636107891 0.75000000000000 0.04368655714414 150.360 18 Sm 0.73440363892109 0.25000000000000 0.95631344285586 150.360 19 Sm 0.76559636107891 0.75000000000000 0.45631344285586 150.360 20 Sm 0.23440363892109 0.25000000000000 0.54368655714414 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.616938359999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.835119939999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.249620710000000 Atomic positions (fractional): 1 S 0.43734383809726 0.25000000000000 0.06727344361857 32.065 > 1 2 S 0.93734383809726 0.25000000000000 0.06727344361857 32.065 > 1 3 S 0.43734383809726 0.58333333333333 0.06727344361857 32.065 > 1 4 S 0.93734383809726 0.58333333333333 0.06727344361857 32.065 > 1 5 S 0.43734383809726 0.91666666666667 0.06727344361857 32.065 > 1 6 S 0.93734383809726 0.91666666666667 0.06727344361857 32.065 > 1 7 S 0.06265616190274 0.08333333333333 0.93272655638143 32.065 > 7 8 S 0.56265616190274 0.08333333333333 0.93272655638143 32.065 > 7 9 S 0.06265616190274 0.41666666666667 0.93272655638143 32.065 > 7 10 S 0.56265616190274 0.41666666666667 0.93272655638143 32.065 > 7 11 S 0.06265616190274 0.75000000000000 0.93272655638143 32.065 > 7 12 S 0.56265616190274 0.75000000000000 0.93272655638143 32.065 > 7 13 S 0.18734383809726 0.25000000000000 0.43272655638143 32.065 > 13 14 S 0.68734383809726 0.25000000000000 0.43272655638143 32.065 > 13 15 S 0.18734383809726 0.58333333333333 0.43272655638143 32.065 > 13 16 S 0.68734383809726 0.58333333333333 0.43272655638143 32.065 > 13 17 S 0.18734383809726 0.91666666666667 0.43272655638143 32.065 > 13 18 S 0.68734383809726 0.91666666666667 0.43272655638143 32.065 > 13 19 S 0.31265616190274 0.08333333333333 0.56727344361857 32.065 > 19 20 S 0.81265616190274 0.08333333333333 0.56727344361857 32.065 > 19 21 S 0.31265616190274 0.41666666666667 0.56727344361857 32.065 > 19 22 S 0.81265616190274 0.41666666666667 0.56727344361857 32.065 > 19 23 S 0.31265616190274 0.75000000000000 0.56727344361857 32.065 > 19 24 S 0.81265616190274 0.75000000000000 0.56727344361857 32.065 > 19 25 S 0.32312005446025 0.25000000000000 0.28112722004022 32.065 > 25 26 S 0.82312005446025 0.25000000000000 0.28112722004022 32.065 > 25 27 S 0.32312005446025 0.58333333333333 0.28112722004022 32.065 > 25 28 S 0.82312005446025 0.58333333333333 0.28112722004022 32.065 > 25 29 S 0.32312005446025 0.91666666666667 0.28112722004022 32.065 > 25 30 S 0.82312005446025 0.91666666666667 0.28112722004022 32.065 > 25 31 S 0.17687994553975 0.08333333333333 0.71887277995978 32.065 > 31 32 S 0.67687994553975 0.08333333333333 0.71887277995978 32.065 > 31 33 S 0.17687994553975 0.41666666666667 0.71887277995978 32.065 > 31 34 S 0.67687994553975 0.41666666666667 0.71887277995978 32.065 > 31 35 S 0.17687994553975 0.75000000000000 0.71887277995978 32.065 > 31 36 S 0.67687994553975 0.75000000000000 0.71887277995978 32.065 > 31 37 S 0.07312005446025 0.25000000000000 0.21887277995978 32.065 > 37 38 S 0.57312005446025 0.25000000000000 0.21887277995978 32.065 > 37 39 S 0.07312005446025 0.58333333333333 0.21887277995978 32.065 > 37 40 S 0.57312005446025 0.58333333333333 0.21887277995978 32.065 > 37 41 S 0.07312005446025 0.91666666666667 0.21887277995978 32.065 > 37 42 S 0.57312005446025 0.91666666666667 0.21887277995978 32.065 > 37 43 S 0.42687994553975 0.08333333333333 0.78112722004022 32.065 > 43 44 S 0.92687994553975 0.08333333333333 0.78112722004022 32.065 > 43 45 S 0.42687994553975 0.41666666666667 0.78112722004022 32.065 > 43 46 S 0.92687994553975 0.41666666666667 0.78112722004022 32.065 > 43 47 S 0.42687994553975 0.75000000000000 0.78112722004022 32.065 > 43 48 S 0.92687994553975 0.75000000000000 0.78112722004022 32.065 > 43 49 S 0.49695035186754 0.08333333333333 0.39030107672289 32.065 > 49 50 S 0.99695035186754 0.08333333333333 0.39030107672289 32.065 > 49 51 S 0.49695035186754 0.41666666666667 0.39030107672289 32.065 > 49 52 S 0.99695035186754 0.41666666666667 0.39030107672289 32.065 > 49 53 S 0.49695035186754 0.75000000000000 0.39030107672289 32.065 > 49 54 S 0.99695035186754 0.75000000000000 0.39030107672289 32.065 > 49 55 S 0.00304964813245 0.25000000000000 0.60969892327711 32.065 > 55 56 S 0.50304964813246 0.25000000000000 0.60969892327711 32.065 > 55 57 S 0.00304964813245 0.58333333333333 0.60969892327711 32.065 > 55 58 S 0.50304964813246 0.58333333333333 0.60969892327711 32.065 > 55 59 S 0.00304964813245 0.91666666666667 0.60969892327711 32.065 > 55 60 S 0.50304964813246 0.91666666666667 0.60969892327711 32.065 > 55 61 S 0.24695035186754 0.08333333333333 0.10969892327711 32.065 > 61 62 S 0.74695035186754 0.08333333333333 0.10969892327711 32.065 > 61 63 S 0.24695035186754 0.41666666666667 0.10969892327711 32.065 > 61 64 S 0.74695035186754 0.41666666666667 0.10969892327711 32.065 > 61 65 S 0.24695035186754 0.75000000000000 0.10969892327711 32.065 > 61 66 S 0.74695035186754 0.75000000000000 0.10969892327711 32.065 > 61 67 S 0.25304964813246 0.25000000000000 0.89030107672289 32.065 > 67 68 S 0.75304964813246 0.25000000000000 0.89030107672289 32.065 > 67 69 S 0.25304964813246 0.58333333333333 0.89030107672289 32.065 > 67 70 S 0.75304964813246 0.58333333333333 0.89030107672289 32.065 > 67 71 S 0.25304964813246 0.91666666666667 0.89030107672289 32.065 > 67 72 S 0.75304964813246 0.91666666666667 0.89030107672289 32.065 > 67 73 Sm 0.32113223259894 0.25000000000000 0.70419563546788 150.360 > 73 74 Sm 0.82113223259894 0.25000000000000 0.70419563546788 150.360 > 73 75 Sm 0.32113223259894 0.58333333333333 0.70419563546788 150.360 > 73 76 Sm 0.82113223259894 0.58333333333333 0.70419563546788 150.360 > 73 77 Sm 0.32113223259894 0.91666666666667 0.70419563546788 150.360 > 73 78 Sm 0.82113223259894 0.91666666666667 0.70419563546788 150.360 > 73 79 Sm 0.17886776740106 0.08333333333333 0.29580436453212 150.360 > 79 80 Sm 0.67886776740106 0.08333333333333 0.29580436453212 150.360 > 79 81 Sm 0.17886776740106 0.41666666666667 0.29580436453212 150.360 > 79 82 Sm 0.67886776740106 0.41666666666667 0.29580436453212 150.360 > 79 83 Sm 0.17886776740106 0.75000000000000 0.29580436453212 150.360 > 79 84 Sm 0.67886776740106 0.75000000000000 0.29580436453212 150.360 > 79 85 Sm 0.07113223259894 0.25000000000000 0.79580436453212 150.360 > 85 86 Sm 0.57113223259894 0.25000000000000 0.79580436453212 150.360 > 85 87 Sm 0.07113223259894 0.58333333333333 0.79580436453212 150.360 > 85 88 Sm 0.57113223259894 0.58333333333333 0.79580436453212 150.360 > 85 89 Sm 0.07113223259894 0.91666666666667 0.79580436453212 150.360 > 85 90 Sm 0.57113223259894 0.91666666666667 0.79580436453212 150.360 > 85 91 Sm 0.42886776740106 0.08333333333333 0.20419563546788 150.360 > 91 92 Sm 0.92886776740106 0.08333333333333 0.20419563546788 150.360 > 91 93 Sm 0.42886776740106 0.41666666666667 0.20419563546788 150.360 > 91 94 Sm 0.92886776740106 0.41666666666667 0.20419563546788 150.360 > 91 95 Sm 0.42886776740106 0.75000000000000 0.20419563546788 150.360 > 91 96 Sm 0.92886776740106 0.75000000000000 0.20419563546788 150.360 > 91 97 Sm 0.13279818053946 0.25000000000000 0.04368655714414 150.360 > 97 98 Sm 0.63279818053946 0.25000000000000 0.04368655714414 150.360 > 97 99 Sm 0.13279818053946 0.58333333333333 0.04368655714414 150.360 > 97 100 Sm 0.63279818053946 0.58333333333333 0.04368655714414 150.360 > 97 101 Sm 0.13279818053946 0.91666666666667 0.04368655714414 150.360 > 97 102 Sm 0.63279818053946 0.91666666666667 0.04368655714414 150.360 > 97 103 Sm 0.36720181946054 0.08333333333333 0.95631344285586 150.360 > 103 104 Sm 0.86720181946054 0.08333333333333 0.95631344285586 150.360 > 103 105 Sm 0.36720181946054 0.41666666666667 0.95631344285586 150.360 > 103 106 Sm 0.86720181946054 0.41666666666667 0.95631344285586 150.360 > 103 107 Sm 0.36720181946054 0.75000000000000 0.95631344285586 150.360 > 103 108 Sm 0.86720181946054 0.75000000000000 0.95631344285586 150.360 > 103 109 Sm 0.38279818053946 0.25000000000000 0.45631344285586 150.360 > 109 110 Sm 0.88279818053946 0.25000000000000 0.45631344285586 150.360 > 109 111 Sm 0.38279818053946 0.58333333333333 0.45631344285586 150.360 > 109 112 Sm 0.88279818053946 0.58333333333333 0.45631344285586 150.360 > 109 113 Sm 0.38279818053946 0.91666666666667 0.45631344285586 150.360 > 109 114 Sm 0.88279818053946 0.91666666666667 0.45631344285586 150.360 > 109 115 Sm 0.11720181946054 0.08333333333333 0.54368655714414 150.360 > 115 116 Sm 0.61720181946054 0.08333333333333 0.54368655714414 150.360 > 115 117 Sm 0.11720181946054 0.41666666666667 0.54368655714414 150.360 > 115 118 Sm 0.61720181946054 0.41666666666667 0.54368655714414 150.360 > 115 119 Sm 0.11720181946054 0.75000000000000 0.54368655714414 150.360 > 115 120 Sm 0.61720181946054 0.75000000000000 0.54368655714414 150.360 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.4864339 0.0000000 0.0000000 0.0000000 8.7310927 0.0000000 0.0000000 0.0000000 9.3269812 -------------------------- Born effective charges -------------------------- 1 S -2.0754559 0.0000000 -0.2442993 0.0000000 -3.0981485 0.0000000 -0.3833513 0.0000000 -2.9231406 2 S -2.0754559 0.0000000 -0.2442993 0.0000000 -3.0981485 0.0000000 -0.3833513 0.0000000 -2.9231406 3 S -2.0754559 0.0000000 0.2442993 0.0000000 -3.0981485 0.0000000 0.3833513 0.0000000 -2.9231406 4 S -2.0754559 0.0000000 0.2442993 0.0000000 -3.0981485 0.0000000 0.3833513 0.0000000 -2.9231406 5 S -2.5868932 0.0000000 0.3238512 0.0000000 -3.1612469 0.0000000 0.4265056 0.0000000 -2.2091211 6 S -2.5868932 0.0000000 0.3238512 0.0000000 -3.1612469 0.0000000 0.4265056 0.0000000 -2.2091211 7 S -2.5868932 0.0000000 -0.3238512 0.0000000 -3.1612469 0.0000000 -0.4265056 0.0000000 -2.2091211 8 S -2.5868932 0.0000000 -0.3238512 0.0000000 -3.1612469 0.0000000 -0.4265056 0.0000000 -2.2091211 9 S -2.8763650 0.0000000 -0.0546911 0.0000000 -2.2600936 0.0000000 0.4659394 0.0000000 -2.9778038 10 S -2.8763650 0.0000000 -0.0546911 0.0000000 -2.2600936 0.0000000 0.4659394 0.0000000 -2.9778038 11 S -2.8763650 0.0000000 0.0546911 0.0000000 -2.2600936 0.0000000 -0.4659394 0.0000000 -2.9778038 12 S -2.8763650 0.0000000 0.0546911 0.0000000 -2.2600936 0.0000000 -0.4659394 0.0000000 -2.9778038 13 Sm 3.6709316 0.0000000 0.0232291 0.0000000 4.5826997 0.0000000 -0.1521785 0.0000000 3.9759259 14 Sm 3.6709316 0.0000000 0.0232291 0.0000000 4.5826997 0.0000000 -0.1521785 0.0000000 3.9759259 15 Sm 3.6709316 0.0000000 -0.0232291 0.0000000 4.5826997 0.0000000 0.1521785 0.0000000 3.9759259 16 Sm 3.6709316 0.0000000 -0.0232291 0.0000000 4.5826997 0.0000000 0.1521785 0.0000000 3.9759259 17 Sm 3.8677825 0.0000000 -0.1362761 0.0000000 3.9367894 0.0000000 0.3624423 0.0000000 4.1341395 18 Sm 3.8677825 0.0000000 -0.1362761 0.0000000 3.9367894 0.0000000 0.3624423 0.0000000 4.1341395 19 Sm 3.8677825 0.0000000 0.1362761 0.0000000 3.9367894 0.0000000 -0.3624423 0.0000000 4.1341395 20 Sm 3.8677825 0.0000000 0.1362761 0.0000000 3.9367894 0.0000000 -0.3624423 0.0000000 4.1341395 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 13 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: 0.55, Number of G-points: 307, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.551 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.668 ( 0.000 0.000 0.000) 0.000 3.859 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 5.216 ( 0.000 0.000 0.000) 0.000 5.659 ( 0.000 0.000 0.000) 0.000 5.700 ( 0.000 0.000 0.000) 0.000 5.854 ( 0.000 0.000 0.000) 0.000 5.927 ( 0.000 0.000 0.000) 0.000 5.989 ( 0.000 0.000 0.000) 0.000 6.009 ( 0.000 0.000 0.000) 0.000 6.089 ( 0.000 0.000 0.000) 0.000 6.108 ( 0.000 0.000 0.000) 0.000 6.202 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.353 ( 0.000 0.000 0.000) 0.000 6.392 ( 0.000 0.000 0.000) 0.000 6.540 ( 0.000 0.000 0.000) 0.000 6.643 ( 0.000 0.000 0.000) 0.000 6.764 ( 0.000 0.000 0.000) 0.000 6.779 ( 0.000 0.000 0.000) 0.000 6.816 ( 0.000 0.000 0.000) 0.000 6.851 ( 0.000 0.000 0.000) 0.000 6.886 ( 0.000 0.000 0.000) 0.000 7.016 ( 0.000 0.000 0.000) 0.000 7.096 ( 0.000 0.000 0.000) 0.000 7.250 ( 0.000 0.000 0.000) 0.000 7.370 ( 0.000 0.000 0.000) 0.000 7.404 ( 0.000 0.000 0.000) 0.000 7.447 ( 0.000 0.000 0.000) 0.000 7.461 ( 0.000 0.000 0.000) 0.000 7.728 ( 0.000 0.000 0.000) 0.000 8.499 ( 0.000 0.000 0.000) 0.000 8.638 ( 0.000 0.000 0.000) 0.000 8.670 ( 0.000 0.000 0.000) 0.000 8.914 ( 0.000 0.000 0.000) 0.000 9.036 ( 0.000 0.000 0.000) 0.000 9.482 ( 0.000 0.000 0.000) 0.000 9.933 ( 0.000 0.000 0.000) 0.000 9.945 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 26.177 0.000 0.000) 26.177 0.567 ( 28.501 0.000 0.000) 28.501 0.889 ( 44.488 0.000 0.000) 44.488 1.571 ( 2.667 0.000 0.000) 2.667 1.592 ( 7.200 0.000 0.000) 7.200 1.731 ( 1.585 0.000 0.000) 1.585 1.812 ( 7.484 0.000 0.000) 7.484 2.240 ( -6.649 0.000 0.000) 6.649 2.403 ( -4.706 0.000 0.000) 4.706 2.427 ( 2.756 0.000 0.000) 2.756 2.473 ( -2.520 0.000 0.000) 2.520 2.498 ( -4.678 0.000 0.000) 4.678 2.586 ( 8.273 0.000 0.000) 8.273 2.763 ( -3.669 0.000 0.000) 3.669 2.817 ( -4.070 0.000 0.000) 4.070 2.844 ( -2.333 0.000 0.000) 2.333 2.975 ( 11.713 0.000 0.000) 11.713 3.253 ( 2.933 0.000 0.000) 2.933 3.577 ( -7.985 0.000 0.000) 7.985 3.615 ( 4.867 0.000 0.000) 4.867 3.835 ( -3.663 0.000 0.000) 3.663 4.306 ( 1.731 0.000 0.000) 1.731 4.462 ( -6.561 0.000 0.000) 6.561 4.513 ( -3.660 0.000 0.000) 3.660 5.211 ( -0.342 0.000 0.000) 0.342 5.486 ( -14.353 0.000 0.000) 14.353 5.647 ( -14.818 0.000 0.000) 14.818 5.835 ( -7.874 0.000 0.000) 7.874 5.994 ( 2.651 0.000 0.000) 2.651 5.999 ( -0.894 0.000 0.000) 0.894 6.065 ( 5.078 0.000 0.000) 5.078 6.069 ( -1.843 0.000 0.000) 1.843 6.078 ( -2.341 0.000 0.000) 2.341 6.317 ( -2.680 0.000 0.000) 2.680 6.407 ( 4.625 0.000 0.000) 4.625 6.418 ( -7.322 0.000 0.000) 7.322 6.450 ( 4.821 0.000 0.000) 4.821 6.720 ( -3.097 0.000 0.000) 3.097 6.784 ( 0.509 0.000 0.000) 0.509 6.789 ( 9.382 0.000 0.000) 9.382 6.810 ( -4.217 0.000 0.000) 4.217 6.869 ( 0.817 0.000 0.000) 0.817 6.916 ( 7.001 0.000 0.000) 7.001 7.021 ( 0.446 0.000 0.000) 0.446 7.086 ( -0.943 0.000 0.000) 0.943 7.231 ( -1.568 0.000 0.000) 1.568 7.424 ( 1.872 0.000 0.000) 1.872 7.427 ( 2.502 0.000 0.000) 2.502 7.460 ( 1.237 0.000 0.000) 1.237 7.492 ( 5.093 0.000 0.000) 5.093 7.619 ( -0.086 0.000 0.000) 0.086 7.998 ( -5.062 0.000 0.000) 5.062 8.452 ( -4.450 0.000 0.000) 4.450 8.550 ( -9.959 0.000 0.000) 9.959 8.678 ( 3.821 0.000 0.000) 3.821 8.990 ( -1.930 0.000 0.000) 1.930 9.503 ( 9.359 0.000 0.000) 9.359 9.632 ( 3.651 0.000 0.000) 3.651 9.932 ( -0.625 0.000 0.000) 0.625 9.938 ( -0.345 0.000 0.000) 0.345 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 22.948 0.000 0.000) 22.948 1.104 ( 26.115 0.000 0.000) 26.115 1.628 ( 14.759 0.000 0.000) 14.759 1.738 ( 26.353 0.000 0.000) 26.353 1.772 ( 10.400 0.000 0.000) 10.400 1.833 ( 8.857 0.000 0.000) 8.857 2.004 ( 11.387 0.000 0.000) 11.387 2.109 ( -3.051 0.000 0.000) 3.051 2.259 ( -9.925 0.000 0.000) 9.925 2.367 ( -8.300 0.000 0.000) 8.300 2.394 ( -5.077 0.000 0.000) 5.077 2.505 ( 4.660 0.000 0.000) 4.660 2.560 ( -5.370 0.000 0.000) 5.370 2.700 ( -7.827 0.000 0.000) 7.827 2.782 ( -3.793 0.000 0.000) 3.793 2.916 ( 10.727 0.000 0.000) 10.727 3.196 ( 5.646 0.000 0.000) 5.646 3.270 ( 3.178 0.000 0.000) 3.178 3.426 ( -3.917 0.000 0.000) 3.917 3.678 ( -12.413 0.000 0.000) 12.413 3.754 ( 7.144 0.000 0.000) 7.144 4.273 ( -12.722 0.000 0.000) 12.722 4.330 ( 0.516 0.000 0.000) 0.516 4.427 ( -4.378 0.000 0.000) 4.378 5.214 ( 0.862 0.000 0.000) 0.862 5.238 ( -9.983 0.000 0.000) 9.983 5.362 ( -12.763 0.000 0.000) 12.763 5.636 ( -11.292 0.000 0.000) 11.292 5.983 ( -0.551 0.000 0.000) 0.551 6.027 ( -2.189 0.000 0.000) 2.189 6.029 ( 1.139 0.000 0.000) 1.139 6.041 ( -1.063 0.000 0.000) 1.063 6.114 ( 0.043 0.000 0.000) 0.043 6.235 ( -5.404 0.000 0.000) 5.404 6.323 ( -1.660 0.000 0.000) 1.660 6.505 ( 4.922 0.000 0.000) 4.922 6.519 ( 0.093 0.000 0.000) 0.093 6.671 ( -1.837 0.000 0.000) 1.837 6.743 ( -0.086 0.000 0.000) 0.086 6.798 ( 0.948 0.000 0.000) 0.948 6.870 ( -0.728 0.000 0.000) 0.728 6.922 ( 2.820 0.000 0.000) 2.820 7.032 ( 0.593 0.000 0.000) 0.593 7.066 ( -0.950 0.000 0.000) 0.950 7.094 ( 9.702 0.000 0.000) 9.702 7.222 ( 1.467 0.000 0.000) 1.467 7.441 ( 0.309 0.000 0.000) 0.309 7.465 ( 2.064 0.000 0.000) 2.064 7.487 ( 1.273 0.000 0.000) 1.273 7.600 ( -2.029 0.000 0.000) 2.029 7.627 ( 6.397 0.000 0.000) 6.397 7.850 ( -8.984 0.000 0.000) 8.984 8.349 ( -5.213 0.000 0.000) 5.213 8.385 ( -5.975 0.000 0.000) 5.975 8.769 ( 5.006 0.000 0.000) 5.006 8.965 ( -1.239 0.000 0.000) 1.239 9.644 ( 5.577 0.000 0.000) 5.577 9.740 ( 6.340 0.000 0.000) 6.340 9.900 ( -2.470 0.000 0.000) 2.470 9.931 ( -0.685 0.000 0.000) 0.685 ======================= Grid point 3 (4/56) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 18.698 0.000 0.000) 18.698 1.575 ( 21.700 0.000 0.000) 21.700 1.713 ( -8.342 0.000 0.000) 8.342 1.899 ( 5.372 0.000 0.000) 5.372 1.901 ( -5.918 0.000 0.000) 5.918 2.003 ( 2.836 0.000 0.000) 2.836 2.083 ( -0.103 0.000 0.000) 0.103 2.177 ( 0.150 0.000 0.000) 0.150 2.232 ( -0.694 0.000 0.000) 0.694 2.328 ( 4.225 0.000 0.000) 4.225 2.343 ( -1.984 0.000 0.000) 1.984 2.517 ( -10.605 0.000 0.000) 10.605 2.603 ( 5.131 0.000 0.000) 5.131 2.644 ( 27.791 0.000 0.000) 27.791 2.699 ( -4.654 0.000 0.000) 4.654 3.009 ( 2.540 0.000 0.000) 2.540 3.110 ( -8.151 0.000 0.000) 8.151 3.222 ( -24.705 0.000 0.000) 24.705 3.491 ( 15.188 0.000 0.000) 15.188 3.599 ( 4.891 0.000 0.000) 4.891 3.836 ( 1.655 0.000 0.000) 1.655 3.986 ( -14.939 0.000 0.000) 14.939 4.336 ( 0.549 0.000 0.000) 0.549 4.362 ( -2.230 0.000 0.000) 2.230 5.120 ( -1.940 0.000 0.000) 1.940 5.159 ( -5.727 0.000 0.000) 5.727 5.284 ( 4.658 0.000 0.000) 4.658 5.426 ( -9.516 0.000 0.000) 9.516 5.979 ( 0.134 0.000 0.000) 0.134 5.992 ( -1.249 0.000 0.000) 1.249 6.050 ( 2.265 0.000 0.000) 2.265 6.052 ( 1.513 0.000 0.000) 1.513 6.089 ( -2.041 0.000 0.000) 2.041 6.126 ( -5.184 0.000 0.000) 5.184 6.351 ( 3.943 0.000 0.000) 3.943 6.450 ( -5.405 0.000 0.000) 5.405 6.588 ( 3.435 0.000 0.000) 3.435 6.638 ( -1.853 0.000 0.000) 1.853 6.810 ( 5.104 0.000 0.000) 5.104 6.820 ( 1.290 0.000 0.000) 1.290 6.847 ( -1.403 0.000 0.000) 1.403 6.902 ( -3.703 0.000 0.000) 3.703 7.042 ( 0.451 0.000 0.000) 0.451 7.051 ( -0.550 0.000 0.000) 0.550 7.245 ( 4.635 0.000 0.000) 4.635 7.268 ( 1.685 0.000 0.000) 1.685 7.466 ( 2.671 0.000 0.000) 2.671 7.497 ( 1.018 0.000 0.000) 1.018 7.503 ( 0.321 0.000 0.000) 0.321 7.539 ( -4.024 0.000 0.000) 4.024 7.701 ( 1.128 0.000 0.000) 1.128 7.720 ( -2.985 0.000 0.000) 2.985 8.282 ( -1.077 0.000 0.000) 1.077 8.303 ( -2.776 0.000 0.000) 2.776 8.861 ( 4.176 0.000 0.000) 4.176 8.928 ( -2.661 0.000 0.000) 2.661 9.747 ( 5.004 0.000 0.000) 5.004 9.836 ( -4.023 0.000 0.000) 4.023 9.845 ( 4.169 0.000 0.000) 4.169 9.905 ( -2.120 0.000 0.000) 2.120 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 0.000 27.060 0.000) 27.060 0.569 ( 0.000 28.802 0.000) 28.802 0.971 ( 0.000 49.040 0.000) 49.040 1.598 ( 0.000 8.084 0.000) 8.084 1.627 ( 0.000 7.638 0.000) 7.638 1.750 ( 0.000 1.875 0.000) 1.875 1.765 ( 0.000 3.703 0.000) 3.703 2.292 ( 0.000 -3.961 0.000) 3.961 2.399 ( 0.000 7.205 0.000) 7.205 2.565 ( 0.000 1.712 0.000) 1.712 2.574 ( 0.000 12.414 0.000) 12.414 2.626 ( 0.000 12.993 0.000) 12.993 2.651 ( 0.000 11.827 0.000) 11.827 2.852 ( 0.000 1.091 0.000) 1.091 2.895 ( 0.000 2.696 0.000) 2.696 2.951 ( 0.000 10.238 0.000) 10.238 2.954 ( 0.000 9.523 0.000) 9.523 3.197 ( 0.000 2.745 0.000) 2.745 3.535 ( 0.000 -3.673 0.000) 3.673 3.648 ( 0.000 -2.006 0.000) 2.006 3.842 ( 0.000 -1.716 0.000) 1.716 4.225 ( 0.000 -5.945 0.000) 5.945 4.467 ( 0.000 -6.153 0.000) 6.153 4.496 ( 0.000 -5.552 0.000) 5.552 5.232 ( 0.000 1.755 0.000) 1.755 5.529 ( 0.000 -9.631 0.000) 9.631 5.659 ( 0.000 -3.725 0.000) 3.725 5.795 ( 0.000 -3.829 0.000) 3.829 5.874 ( 0.000 -4.584 0.000) 4.584 5.888 ( 0.000 -6.247 0.000) 6.247 6.146 ( 0.000 1.326 0.000) 1.326 6.181 ( 0.000 -0.095 0.000) 0.095 6.323 ( 0.000 1.124 0.000) 1.124 6.325 ( 0.000 12.878 0.000) 12.878 6.391 ( 0.000 4.158 0.000) 4.158 6.432 ( 0.000 -5.104 0.000) 5.104 6.462 ( 0.000 7.311 0.000) 7.311 6.568 ( 0.000 -6.047 0.000) 6.047 6.642 ( 0.000 -7.084 0.000) 7.084 6.823 ( 0.000 0.710 0.000) 0.710 6.895 ( 0.000 11.058 0.000) 11.058 6.901 ( 0.000 9.619 0.000) 9.619 6.925 ( 0.000 5.948 0.000) 5.948 6.989 ( 0.000 7.465 0.000) 7.465 7.020 ( 0.000 0.603 0.000) 0.603 7.289 ( 0.000 3.657 0.000) 3.657 7.376 ( 0.000 0.726 0.000) 0.726 7.404 ( 0.000 -3.745 0.000) 3.745 7.437 ( 0.000 2.965 0.000) 2.965 7.467 ( 0.000 0.785 0.000) 0.785 7.772 ( 0.000 3.672 0.000) 3.672 8.495 ( 0.000 -0.266 0.000) 0.266 8.595 ( 0.000 -4.064 0.000) 4.064 8.636 ( 0.000 -3.529 0.000) 3.529 8.924 ( 0.000 1.000 0.000) 1.000 9.035 ( 0.000 0.080 0.000) 0.080 9.393 ( 0.000 -0.586 0.000) 0.586 9.448 ( 0.000 -3.231 0.000) 3.231 9.894 ( 0.000 -3.964 0.000) 3.964 9.899 ( 0.000 -4.564 0.000) 4.564 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.14 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 16.806 17.790 0.000) 24.473 0.741 ( 17.616 18.553 0.000) 25.584 1.369 ( 30.735 36.341 0.000) 47.595 1.645 ( 2.526 7.276 0.000) 7.702 1.674 ( 7.319 8.119 0.000) 10.931 1.774 ( 1.850 4.149 0.000) 4.543 1.835 ( 7.943 2.355 0.000) 8.285 2.221 ( -5.645 -1.296 0.000) 5.792 2.472 ( 5.044 4.846 0.000) 6.994 2.499 ( -6.117 6.056 0.000) 8.608 2.548 ( -3.474 7.977 0.000) 8.701 2.600 ( -2.797 12.740 0.000) 13.044 2.668 ( -0.446 6.325 0.000) 6.340 2.823 ( -3.656 0.624 0.000) 3.709 2.872 ( -2.089 2.980 0.000) 3.639 2.885 ( -0.710 12.179 0.000) 12.199 3.055 ( 9.587 7.992 0.000) 12.482 3.266 ( 2.581 2.057 0.000) 3.300 3.562 ( -7.363 -1.495 0.000) 7.513 3.590 ( 6.437 -2.017 0.000) 6.746 3.828 ( -2.775 -0.764 0.000) 2.879 4.243 ( 1.415 -6.335 0.000) 6.491 4.408 ( -5.797 -5.450 0.000) 7.956 4.465 ( -3.228 -5.018 0.000) 5.966 5.222 ( -0.826 1.266 0.000) 1.511 5.454 ( -12.096 -2.735 0.000) 12.402 5.579 ( -0.680 -13.627 0.000) 13.644 5.622 ( -12.776 -1.871 0.000) 12.912 5.935 ( 2.901 -4.291 0.000) 5.180 5.958 ( 0.971 -3.132 0.000) 3.279 6.094 ( -4.568 -1.471 0.000) 4.799 6.161 ( 0.964 4.061 0.000) 4.173 6.235 ( -5.451 8.840 0.000) 10.386 6.321 ( -6.075 1.456 0.000) 6.247 6.384 ( 4.133 0.205 0.000) 4.139 6.413 ( -0.152 1.775 0.000) 1.781 6.531 ( 4.275 6.904 0.000) 8.121 6.622 ( -2.719 -10.316 0.000) 10.668 6.672 ( 6.352 -5.720 0.000) 8.548 6.857 ( -2.899 7.662 0.000) 8.192 6.875 ( 3.393 3.529 0.000) 4.896 6.881 ( 2.173 5.546 0.000) 5.957 6.951 ( 2.067 5.970 0.000) 6.318 7.017 ( -0.217 -0.425 0.000) 0.477 7.095 ( 6.495 4.875 0.000) 8.121 7.245 ( -2.883 1.249 0.000) 3.142 7.416 ( -0.355 1.361 0.000) 1.406 7.439 ( 2.982 -2.055 0.000) 3.622 7.460 ( 5.272 1.642 0.000) 5.522 7.537 ( 5.950 4.131 0.000) 7.243 7.736 ( -3.169 3.737 0.000) 4.900 8.360 ( -22.730 10.809 0.000) 25.169 8.428 ( -5.310 -2.291 0.000) 5.783 8.638 ( -13.023 9.889 0.000) 16.353 8.655 ( 4.633 -2.084 0.000) 5.080 8.997 ( -3.566 1.049 0.000) 3.717 9.445 ( 9.231 -4.820 0.000) 10.414 9.595 ( 5.755 -3.181 0.000) 6.576 9.888 ( -0.921 -4.498 0.000) 4.591 9.897 ( -0.031 -4.020 0.000) 4.020 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.29 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 19.669 10.615 0.000) 22.351 1.124 ( 25.418 5.231 0.000) 25.951 1.724 ( 6.048 7.490 0.000) 9.627 1.857 ( 10.465 8.109 0.000) 13.239 1.873 ( 8.435 3.897 0.000) 9.292 1.960 ( 15.630 17.792 0.000) 23.683 2.034 ( 12.288 2.558 0.000) 12.552 2.137 ( 7.795 5.851 0.000) 9.746 2.325 ( -11.781 5.512 0.000) 13.007 2.441 ( -7.070 7.701 0.000) 10.455 2.513 ( -5.708 12.238 0.000) 13.504 2.555 ( 1.146 3.042 0.000) 3.251 2.613 ( -0.597 6.681 0.000) 6.708 2.709 ( -7.770 0.845 0.000) 7.816 2.820 ( -3.165 3.912 0.000) 5.032 2.965 ( 4.071 4.094 0.000) 5.773 3.222 ( 1.956 2.497 0.000) 3.172 3.315 ( 6.312 5.256 0.000) 8.213 3.444 ( -0.547 2.141 0.000) 2.209 3.693 ( -11.195 1.549 0.000) 11.301 3.749 ( 7.722 -0.178 0.000) 7.724 4.243 ( -11.018 -2.966 0.000) 11.410 4.264 ( 0.639 -6.554 0.000) 6.585 4.385 ( -4.277 -4.393 0.000) 6.131 5.213 ( 0.308 0.125 0.000) 0.333 5.235 ( -8.892 -0.198 0.000) 8.894 5.369 ( -11.766 0.942 0.000) 11.804 5.514 ( -5.849 -9.458 0.000) 11.121 5.936 ( -1.545 -2.638 0.000) 3.057 5.982 ( 1.093 -4.147 0.000) 4.288 6.008 ( -2.333 -3.118 0.000) 3.894 6.105 ( -4.231 5.804 0.000) 7.182 6.200 ( -5.822 0.758 0.000) 5.871 6.219 ( -0.352 5.643 0.000) 5.654 6.415 ( 0.094 5.863 0.000) 5.863 6.453 ( 1.179 -2.847 0.000) 3.082 6.546 ( 0.594 -2.319 0.000) 2.394 6.648 ( 5.035 -1.050 0.000) 5.144 6.715 ( -1.428 2.471 0.000) 2.854 6.843 ( 0.596 -0.016 0.000) 0.596 6.883 ( 0.556 7.836 0.000) 7.856 6.983 ( 0.277 4.413 0.000) 4.422 7.010 ( 5.807 -0.260 0.000) 5.813 7.019 ( 0.619 -1.549 0.000) 1.668 7.189 ( 3.741 3.622 0.000) 5.207 7.209 ( 0.039 -0.986 0.000) 0.987 7.425 ( 1.306 2.481 0.000) 2.804 7.485 ( 0.866 1.278 0.000) 1.544 7.537 ( 2.940 2.701 0.000) 3.992 7.674 ( 6.584 4.992 0.000) 8.262 7.683 ( -1.061 2.708 0.000) 2.909 7.987 ( -15.545 10.921 0.000) 18.997 8.317 ( -5.330 -2.949 0.000) 6.091 8.427 ( -8.451 4.627 0.000) 9.635 8.753 ( 5.027 -1.569 0.000) 5.266 8.956 ( -1.612 -0.794 0.000) 1.797 9.598 ( 6.241 -4.483 0.000) 7.684 9.708 ( 5.851 -3.074 0.000) 6.610 9.856 ( -2.359 -4.431 0.000) 5.020 9.891 ( -0.713 -3.985 0.000) 4.049 ======================= Grid point 10 (8/56) ======================= q-point: ( 0.43 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 16.954 6.387 0.000) 18.117 1.604 ( 22.108 3.537 0.000) 22.389 1.763 ( -7.472 4.966 0.000) 8.972 1.956 ( 4.066 5.541 0.000) 6.873 1.987 ( -8.229 7.953 0.000) 11.445 2.036 ( -0.291 3.562 0.000) 3.574 2.110 ( 5.038 2.658 0.000) 5.696 2.234 ( 4.473 2.785 0.000) 5.269 2.328 ( -1.313 8.926 0.000) 9.022 2.371 ( -1.865 5.239 0.000) 5.561 2.420 ( -4.306 8.267 0.000) 9.321 2.529 ( -10.165 1.340 0.000) 10.253 2.649 ( 7.903 6.274 0.000) 10.091 2.749 ( -4.113 5.028 0.000) 6.496 2.786 ( 24.448 11.986 0.000) 27.228 3.004 ( 2.723 0.100 0.000) 2.725 3.112 ( -7.976 0.003 0.000) 7.976 3.294 ( -22.164 7.379 0.000) 23.360 3.537 ( 12.706 4.583 0.000) 13.507 3.615 ( 4.646 1.921 0.000) 5.028 3.845 ( 2.679 1.156 0.000) 2.918 3.994 ( -13.104 0.832 0.000) 13.130 4.278 ( 1.180 -5.835 0.000) 5.953 4.316 ( -2.694 -4.785 0.000) 5.491 5.131 ( -1.459 1.273 0.000) 1.936 5.175 ( -5.452 1.624 0.000) 5.689 5.269 ( 3.476 -0.893 0.000) 3.589 5.380 ( -7.015 -3.888 0.000) 8.020 5.921 ( 0.107 -4.065 0.000) 4.066 5.940 ( -1.917 -4.667 0.000) 5.045 6.055 ( 3.034 0.440 0.000) 3.066 6.059 ( -0.349 3.053 0.000) 3.073 6.110 ( -2.380 -1.357 0.000) 2.739 6.162 ( -4.530 1.263 0.000) 4.702 6.419 ( 0.501 6.012 0.000) 6.033 6.436 ( -1.200 0.966 0.000) 1.540 6.612 ( 3.956 1.566 0.000) 4.255 6.674 ( -2.468 2.938 0.000) 3.837 6.753 ( 5.220 -2.424 0.000) 5.756 6.829 ( -2.247 -1.220 0.000) 2.557 6.901 ( 1.409 6.183 0.000) 6.341 6.946 ( -3.073 3.833 0.000) 4.913 7.041 ( 1.351 0.400 0.000) 1.409 7.061 ( -0.117 1.940 0.000) 1.943 7.240 ( 1.952 -2.700 0.000) 3.332 7.250 ( 1.577 -1.194 0.000) 1.978 7.462 ( 1.914 4.362 0.000) 4.763 7.480 ( -0.423 3.769 0.000) 3.792 7.598 ( 4.194 3.393 0.000) 5.394 7.704 ( 1.092 0.001 0.000) 1.092 7.742 ( -8.224 10.646 0.000) 13.453 7.748 ( 0.420 5.588 0.000) 5.604 8.254 ( -0.390 -2.451 0.000) 2.482 8.301 ( -4.655 0.207 0.000) 4.660 8.844 ( 4.198 -1.598 0.000) 4.492 8.913 ( -2.843 -1.370 0.000) 3.156 9.706 ( 5.042 -4.088 0.000) 6.491 9.794 ( -3.914 -4.210 0.000) 5.748 9.806 ( 3.990 -3.716 0.000) 5.453 9.865 ( -2.082 -3.955 0.000) 4.469 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 0.000 25.242 0.000) 25.242 1.114 ( 0.000 26.805 0.000) 26.805 1.791 ( 0.000 18.204 0.000) 18.204 1.817 ( 0.000 13.807 0.000) 13.807 1.831 ( 0.000 6.888 0.000) 6.888 1.867 ( 0.000 6.542 0.000) 6.542 1.934 ( 0.000 39.182 0.000) 39.182 2.273 ( 0.000 2.341 0.000) 2.341 2.514 ( 0.000 4.464 0.000) 4.464 2.599 ( 0.000 1.791 0.000) 1.791 2.843 ( 0.000 6.682 0.000) 6.682 2.873 ( 0.000 0.678 0.000) 0.678 2.882 ( 0.000 15.188 0.000) 15.188 2.969 ( 0.000 18.980 0.000) 18.980 2.980 ( 0.000 8.640 0.000) 8.640 3.216 ( 0.000 16.429 0.000) 16.429 3.254 ( 0.000 19.531 0.000) 19.531 3.318 ( 0.000 10.426 0.000) 10.426 3.451 ( 0.000 -2.927 0.000) 2.927 3.597 ( 0.000 -2.874 0.000) 2.874 3.792 ( 0.000 -3.344 0.000) 3.344 4.059 ( 0.000 -10.864 0.000) 10.864 4.297 ( 0.000 -10.921 0.000) 10.921 4.335 ( 0.000 -10.908 0.000) 10.908 5.293 ( 0.000 4.629 0.000) 4.629 5.369 ( 0.000 -6.192 0.000) 6.192 5.575 ( 0.000 -4.590 0.000) 4.590 5.743 ( 0.000 -1.433 0.000) 1.433 5.756 ( 0.000 -7.007 0.000) 7.007 5.782 ( 0.000 -4.180 0.000) 4.180 6.052 ( 0.000 -8.451 0.000) 8.451 6.187 ( 0.000 1.082 0.000) 1.082 6.339 ( 0.000 0.592 0.000) 0.592 6.426 ( 0.000 2.075 0.000) 2.075 6.441 ( 0.000 -5.717 0.000) 5.717 6.468 ( 0.000 2.182 0.000) 2.182 6.498 ( 0.000 -7.375 0.000) 7.375 6.559 ( 0.000 10.612 0.000) 10.612 6.641 ( 0.000 9.314 0.000) 9.314 6.854 ( 0.000 3.019 0.000) 3.019 6.981 ( 0.000 -1.521 0.000) 1.521 7.048 ( 0.000 6.219 0.000) 6.219 7.126 ( 0.000 8.926 0.000) 8.926 7.137 ( 0.000 7.480 0.000) 7.480 7.141 ( 0.000 11.353 0.000) 11.353 7.328 ( 0.000 -2.796 0.000) 2.796 7.373 ( 0.000 4.915 0.000) 4.915 7.404 ( 0.000 2.265 0.000) 2.265 7.499 ( 0.000 2.926 0.000) 2.926 7.501 ( 0.000 2.818 0.000) 2.818 7.845 ( 0.000 3.722 0.000) 3.722 8.495 ( 0.000 0.441 0.000) 0.441 8.497 ( 0.000 -5.391 0.000) 5.391 8.535 ( 0.000 -6.637 0.000) 6.637 8.952 ( 0.000 1.803 0.000) 1.803 9.045 ( 0.000 0.995 0.000) 0.995 9.370 ( 0.000 -4.378 0.000) 4.378 9.373 ( 0.000 -1.535 0.000) 1.535 9.776 ( 0.000 -7.772 0.000) 7.772 9.786 ( 0.000 -6.852 0.000) 6.852 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.14 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 4.296 24.872 0.000) 25.241 1.150 ( 9.768 22.041 0.000) 24.109 1.832 ( 2.734 11.222 0.000) 11.550 1.881 ( 2.659 7.255 0.000) 7.727 1.890 ( 6.378 12.754 0.000) 14.260 1.912 ( 7.629 7.222 0.000) 10.505 2.131 ( 18.397 37.378 0.000) 41.660 2.229 ( -3.912 3.983 0.000) 5.583 2.556 ( 3.513 3.533 0.000) 4.982 2.567 ( -3.677 2.641 0.000) 4.527 2.795 ( -6.957 9.760 0.000) 11.986 2.805 ( -3.202 6.826 0.000) 7.540 2.847 ( -4.053 3.813 0.000) 5.564 2.935 ( -3.516 18.714 0.000) 19.042 2.976 ( -0.695 9.672 0.000) 9.697 3.148 ( -6.014 10.836 0.000) 12.393 3.270 ( 4.316 12.849 0.000) 13.554 3.380 ( 3.804 12.564 0.000) 13.127 3.531 ( -4.538 -0.766 0.000) 4.602 3.575 ( 10.158 2.200 0.000) 10.393 3.804 ( -0.402 -1.752 0.000) 1.797 4.069 ( 0.913 -11.129 0.000) 11.167 4.259 ( -3.507 -9.416 0.000) 10.048 4.318 ( -2.031 -9.991 0.000) 10.195 5.270 ( -2.020 3.888 0.000) 4.381 5.370 ( -1.384 -7.914 0.000) 8.034 5.404 ( -9.380 -2.220 0.000) 9.639 5.598 ( -9.580 -0.320 0.000) 9.585 5.856 ( 3.192 -3.388 0.000) 4.655 5.894 ( 5.934 -3.788 0.000) 7.040 5.990 ( -4.749 -6.953 0.000) 8.420 6.186 ( 2.008 -0.044 0.000) 2.009 6.320 ( -3.385 0.368 0.000) 3.405 6.395 ( -5.780 4.201 0.000) 7.146 6.439 ( -5.904 -2.368 0.000) 6.362 6.460 ( 2.578 1.855 0.000) 3.176 6.500 ( -0.915 4.472 0.000) 4.565 6.553 ( 8.597 -5.829 0.000) 10.387 6.714 ( 3.246 10.090 0.000) 10.599 6.881 ( 4.133 0.709 0.000) 4.193 6.967 ( -1.466 -3.288 0.000) 3.600 6.997 ( -4.503 5.909 0.000) 7.429 7.090 ( -1.378 10.211 0.000) 10.304 7.099 ( -1.974 6.749 0.000) 7.032 7.231 ( 4.438 8.536 0.000) 9.621 7.291 ( -3.495 4.192 0.000) 5.458 7.386 ( 5.292 -2.994 0.000) 6.081 7.463 ( 1.340 2.801 0.000) 3.105 7.505 ( 3.554 3.019 0.000) 4.663 7.625 ( 8.428 4.393 0.000) 9.505 7.800 ( -4.074 3.240 0.000) 5.205 8.375 ( -6.275 -2.647 0.000) 6.811 8.398 ( -12.871 -2.674 0.000) 13.146 8.611 ( 5.613 -2.127 0.000) 6.002 8.786 ( -10.729 4.556 0.000) 11.656 9.035 ( -6.207 2.466 0.000) 6.679 9.349 ( 6.950 -4.614 0.000) 8.343 9.520 ( 6.220 -4.331 0.000) 7.580 9.766 ( -0.976 -7.706 0.000) 7.767 9.788 ( 0.088 -6.885 0.000) 6.886 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.29 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 16.951 15.696 0.000) 23.102 1.389 ( 13.727 16.170 0.000) 21.211 1.907 ( 4.413 10.800 0.000) 11.666 1.971 ( 7.272 5.905 0.000) 9.368 2.060 ( 9.545 12.018 0.000) 15.347 2.091 ( 9.638 4.101 0.000) 10.474 2.128 ( -5.189 5.132 0.000) 7.298 2.435 ( -10.461 5.340 0.000) 11.745 2.497 ( 10.340 18.171 0.000) 20.907 2.628 ( -8.806 9.136 0.000) 12.689 2.638 ( 7.583 8.636 0.000) 11.493 2.731 ( -7.515 1.770 0.000) 7.721 2.776 ( 2.980 11.605 0.000) 11.982 2.837 ( -5.885 16.734 0.000) 17.738 2.944 ( -2.618 9.128 0.000) 9.496 3.052 ( -2.767 5.940 0.000) 6.553 3.269 ( -5.724 1.608 0.000) 5.946 3.497 ( 8.185 13.376 0.000) 15.682 3.541 ( 5.993 8.647 0.000) 10.521 3.735 ( -6.990 2.513 0.000) 7.428 3.769 ( 8.644 2.856 0.000) 9.103 4.089 ( 1.029 -10.994 0.000) 11.042 4.165 ( -6.174 -4.722 0.000) 7.773 4.255 ( -4.062 -8.836 0.000) 9.725 5.222 ( -6.404 -1.836 0.000) 6.662 5.233 ( -1.347 2.216 0.000) 2.593 5.366 ( -1.326 -3.878 0.000) 4.098 5.410 ( -8.958 3.375 0.000) 9.573 5.888 ( -1.457 -4.858 0.000) 5.072 5.910 ( -2.305 -0.071 0.000) 2.306 5.932 ( 1.140 -3.673 0.000) 3.846 6.202 ( -6.669 2.049 0.000) 6.977 6.258 ( -7.173 3.667 0.000) 8.056 6.262 ( -2.314 0.700 0.000) 2.417 6.356 ( 3.549 -6.615 0.000) 7.507 6.514 ( 2.273 3.903 0.000) 4.516 6.533 ( 3.563 3.069 0.000) 4.702 6.706 ( 5.195 -2.348 0.000) 5.701 6.746 ( 0.626 7.746 0.000) 7.771 6.898 ( -4.646 3.767 0.000) 5.981 6.945 ( -0.190 -5.782 0.000) 5.785 7.012 ( 7.833 -0.078 0.000) 7.834 7.070 ( -0.963 9.488 0.000) 9.537 7.074 ( -0.467 4.703 0.000) 4.726 7.247 ( -1.002 5.350 0.000) 5.443 7.276 ( -0.387 6.505 0.000) 6.517 7.498 ( 5.249 -0.902 0.000) 5.326 7.504 ( 2.867 4.321 0.000) 5.186 7.570 ( 2.933 1.229 0.000) 3.180 7.722 ( -2.815 2.394 0.000) 3.696 7.785 ( 6.915 4.964 0.000) 8.512 8.116 ( -14.149 2.000 0.000) 14.290 8.260 ( -4.931 -1.908 0.000) 5.287 8.551 ( -12.214 6.865 0.000) 14.011 8.714 ( 4.974 -2.132 0.000) 5.412 8.945 ( -3.172 -0.052 0.000) 3.172 9.489 ( 6.346 -6.123 0.000) 8.818 9.628 ( 4.928 -5.046 0.000) 7.053 9.736 ( -2.125 -7.553 0.000) 7.846 9.784 ( -0.657 -6.797 0.000) 6.828 ======================= Grid point 17 (12/56) ======================= q-point: ( 0.43 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 13.050 11.171 0.000) 17.178 1.725 ( 19.664 8.685 0.000) 21.497 1.899 ( -6.578 8.755 0.000) 10.950 2.093 ( 4.370 7.844 0.000) 8.979 2.132 ( 5.236 5.144 0.000) 7.340 2.146 ( -18.089 6.914 0.000) 19.365 2.212 ( 5.971 8.849 0.000) 10.676 2.278 ( 5.986 3.198 0.000) 6.786 2.475 ( -4.366 5.259 0.000) 6.835 2.519 ( -2.342 8.531 0.000) 8.847 2.579 ( -5.436 4.467 0.000) 7.036 2.649 ( -6.614 11.905 0.000) 13.619 2.793 ( 2.710 5.080 0.000) 5.757 2.874 ( -4.433 6.147 0.000) 7.579 2.987 ( 8.158 8.285 0.000) 11.627 3.126 ( -7.558 2.847 0.000) 8.077 3.152 ( 16.233 17.559 0.000) 23.913 3.489 ( -14.898 11.902 0.000) 19.069 3.665 ( 7.098 8.563 0.000) 11.122 3.690 ( 4.029 6.234 0.000) 7.423 3.895 ( 4.773 4.128 0.000) 6.310 4.020 ( -8.094 1.821 0.000) 8.296 4.116 ( 2.169 -10.391 0.000) 10.615 4.176 ( -3.731 -9.417 0.000) 10.130 5.159 ( 0.035 0.918 0.000) 0.919 5.204 ( -2.961 0.858 0.000) 3.083 5.294 ( -1.083 4.427 0.000) 4.557 5.326 ( -2.565 -0.141 0.000) 2.569 5.857 ( -0.708 -3.359 0.000) 3.433 5.866 ( -1.573 -1.382 0.000) 2.094 5.995 ( 4.407 -4.401 0.000) 6.229 6.088 ( -4.881 -2.794 0.000) 5.624 6.149 ( -3.277 3.330 0.000) 4.672 6.157 ( -4.360 2.274 0.000) 4.918 6.484 ( 5.373 1.172 0.000) 5.500 6.536 ( -0.300 5.072 0.000) 5.081 6.622 ( 5.317 0.263 0.000) 5.323 6.714 ( -3.250 0.281 0.000) 3.262 6.759 ( 1.275 3.148 0.000) 3.396 6.813 ( -4.031 0.129 0.000) 4.033 6.992 ( 3.580 -2.048 0.000) 4.124 7.042 ( -1.729 6.170 0.000) 6.408 7.087 ( 2.313 6.500 0.000) 6.899 7.129 ( 1.650 4.553 0.000) 4.843 7.234 ( -1.676 1.581 0.000) 2.304 7.241 ( -0.374 3.299 0.000) 3.320 7.563 ( 2.309 4.164 0.000) 4.762 7.568 ( 1.731 2.759 0.000) 3.257 7.629 ( 3.743 1.277 0.000) 3.955 7.697 ( -1.378 1.231 0.000) 1.848 7.862 ( 0.728 3.631 0.000) 3.703 7.898 ( -6.493 3.424 0.000) 7.341 8.224 ( 2.315 0.861 0.000) 2.470 8.341 ( -8.869 4.485 0.000) 9.939 8.805 ( 4.333 -2.127 0.000) 4.826 8.883 ( -3.511 -1.538 0.000) 3.833 9.597 ( 4.871 -6.666 0.000) 8.256 9.680 ( -3.584 -7.163 0.000) 8.010 9.710 ( 3.372 -5.995 0.000) 6.878 9.760 ( -1.843 -6.561 0.000) 6.814 ======================= Grid point 21 (13/56) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 0.000 22.227 0.000) 22.227 1.600 ( 0.000 22.609 0.000) 22.609 2.012 ( 0.000 8.129 0.000) 8.129 2.015 ( 0.000 11.536 0.000) 11.536 2.069 ( 0.000 13.795 0.000) 13.795 2.112 ( 0.000 15.823 0.000) 15.823 2.316 ( 0.000 4.954 0.000) 4.954 2.592 ( 0.000 3.871 0.000) 3.871 2.639 ( 0.000 2.300 0.000) 2.300 2.748 ( 0.000 30.116 0.000) 30.116 2.865 ( 0.000 -1.759 0.000) 1.759 2.939 ( 0.000 10.000 0.000) 10.000 3.010 ( 0.000 3.525 0.000) 3.525 3.144 ( 0.000 -3.683 0.000) 3.683 3.341 ( 0.000 21.845 0.000) 21.845 3.491 ( 0.000 2.900 0.000) 2.900 3.496 ( 0.000 13.867 0.000) 13.867 3.577 ( 0.000 12.734 0.000) 12.734 3.606 ( 0.000 11.371 0.000) 11.371 3.713 ( 0.000 -4.676 0.000) 4.676 3.758 ( 0.000 26.508 0.000) 26.508 3.830 ( 0.000 -9.812 0.000) 9.812 4.058 ( 0.000 -12.855 0.000) 12.855 4.081 ( 0.000 -14.597 0.000) 14.597 5.288 ( 0.000 -2.392 0.000) 2.392 5.411 ( 0.000 7.281 0.000) 7.281 5.486 ( 0.000 -4.361 0.000) 4.361 5.632 ( 0.000 -5.182 0.000) 5.182 5.724 ( 0.000 -1.601 0.000) 1.601 5.732 ( 0.000 -0.033 0.000) 0.033 5.898 ( 0.000 -6.345 0.000) 6.345 6.230 ( 0.000 3.391 0.000) 3.391 6.322 ( 0.000 -5.107 0.000) 5.107 6.332 ( 0.000 -4.797 0.000) 4.797 6.379 ( 0.000 -1.969 0.000) 1.969 6.452 ( 0.000 0.388 0.000) 0.388 6.486 ( 0.000 -0.786 0.000) 0.786 6.736 ( 0.000 7.507 0.000) 7.507 6.771 ( 0.000 3.789 0.000) 3.789 6.916 ( 0.000 -4.948 0.000) 4.948 6.965 ( 0.000 7.930 0.000) 7.930 7.151 ( 0.000 3.874 0.000) 3.874 7.181 ( 0.000 -4.134 0.000) 4.134 7.230 ( 0.000 1.068 0.000) 1.068 7.273 ( 0.000 6.323 0.000) 6.323 7.393 ( 0.000 5.371 0.000) 5.371 7.464 ( 0.000 3.816 0.000) 3.816 7.502 ( 0.000 7.811 0.000) 7.811 7.542 ( 0.000 1.594 0.000) 1.594 7.568 ( 0.000 3.822 0.000) 3.822 7.931 ( 0.000 5.616 0.000) 5.616 8.390 ( 0.000 -7.777 0.000) 7.777 8.410 ( 0.000 -3.000 0.000) 3.000 8.515 ( 0.000 1.597 0.000) 1.597 8.991 ( 0.000 2.040 0.000) 2.040 9.074 ( 0.000 1.873 0.000) 1.873 9.291 ( 0.000 -3.490 0.000) 3.490 9.332 ( 0.000 -2.689 0.000) 2.689 9.610 ( 0.000 -8.912 0.000) 8.912 9.638 ( 0.000 -7.998 0.000) 7.998 ======================= Grid point 22 (14/56) ======================= q-point: ( 0.14 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 5.780 20.700 0.000) 21.491 1.589 ( 0.404 21.801 0.000) 21.805 2.023 ( 1.613 7.678 0.000) 7.845 2.046 ( 2.990 10.891 0.000) 11.294 2.113 ( 4.303 12.737 0.000) 13.444 2.170 ( 5.518 14.865 0.000) 15.856 2.295 ( -2.134 4.983 0.000) 5.421 2.616 ( -2.559 2.524 0.000) 3.594 2.621 ( 2.157 3.421 0.000) 4.045 2.794 ( 2.234 15.498 0.000) 15.658 2.817 ( -4.637 -1.740 0.000) 4.953 2.965 ( -4.954 4.560 0.000) 6.733 2.980 ( 4.941 20.009 0.000) 20.610 3.106 ( -2.427 0.212 0.000) 2.436 3.284 ( -5.593 17.601 0.000) 18.468 3.378 ( -6.861 13.804 0.000) 15.415 3.407 ( -6.091 0.100 0.000) 6.092 3.651 ( 4.450 12.942 0.000) 13.686 3.715 ( 8.473 11.335 0.000) 14.152 3.762 ( 2.876 -1.819 0.000) 3.403 3.767 ( 1.293 20.717 0.000) 20.758 3.845 ( 1.497 -6.579 0.000) 6.747 4.060 ( 0.523 -10.660 0.000) 10.673 4.088 ( 0.019 -12.333 0.000) 12.333 5.253 ( -4.195 -4.188 0.000) 5.927 5.374 ( -3.309 6.533 0.000) 7.323 5.386 ( -3.337 0.343 0.000) 3.355 5.615 ( -6.011 2.104 0.000) 6.368 5.805 ( 5.154 -3.124 0.000) 6.027 5.805 ( 7.950 -4.161 0.000) 8.973 5.875 ( -1.557 -4.119 0.000) 4.403 6.195 ( -2.775 0.738 0.000) 2.871 6.280 ( -3.895 -3.944 0.000) 5.544 6.383 ( -0.713 -0.603 0.000) 0.934 6.415 ( 4.631 -4.673 0.000) 6.579 6.446 ( -1.680 0.097 0.000) 1.683 6.507 ( 5.321 0.271 0.000) 5.328 6.640 ( -4.494 6.620 0.000) 8.001 6.862 ( 5.481 3.313 0.000) 6.404 6.873 ( -3.415 -5.906 0.000) 6.823 6.944 ( -1.522 7.028 0.000) 7.191 7.088 ( -6.230 2.861 0.000) 6.855 7.191 ( -2.367 2.793 0.000) 3.661 7.231 ( 1.741 3.023 0.000) 3.489 7.304 ( 4.745 -0.700 0.000) 4.797 7.406 ( -3.068 6.417 0.000) 7.113 7.413 ( 1.755 5.139 0.000) 5.430 7.521 ( 3.208 3.281 0.000) 4.588 7.564 ( 0.731 2.795 0.000) 2.889 7.691 ( 8.243 2.119 0.000) 8.511 7.882 ( -4.448 5.765 0.000) 7.281 8.309 ( -8.066 -5.648 0.000) 9.847 8.349 ( -4.157 0.545 0.000) 4.193 8.582 ( 4.834 -0.717 0.000) 4.887 8.858 ( -8.604 3.406 0.000) 9.254 9.076 ( -5.780 1.604 0.000) 5.998 9.273 ( 4.580 -3.095 0.000) 5.527 9.430 ( 5.118 -4.829 0.000) 7.036 9.601 ( -0.854 -8.809 0.000) 8.851 9.640 ( 0.092 -8.053 0.000) 8.053 ======================= Grid point 23 (15/56) ======================= q-point: ( 0.29 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 8.766 16.888 0.000) 19.028 1.720 ( 8.826 17.033 0.000) 19.184 2.092 ( 5.583 6.249 0.000) 8.380 2.119 ( 3.763 10.326 0.000) 10.990 2.206 ( 0.602 7.428 0.000) 7.453 2.259 ( 3.119 8.468 0.000) 9.024 2.302 ( 6.913 12.226 0.000) 14.045 2.521 ( -7.946 3.511 0.000) 8.687 2.648 ( 0.223 4.399 0.000) 4.405 2.704 ( -5.477 -0.175 0.000) 5.479 2.775 ( -3.810 1.894 0.000) 4.255 2.822 ( -8.911 6.438 0.000) 10.993 2.977 ( -4.182 2.558 0.000) 4.902 3.120 ( -10.442 5.015 0.000) 11.584 3.207 ( 4.549 21.250 0.000) 21.731 3.296 ( 5.077 17.912 0.000) 18.617 3.323 ( -2.661 6.696 0.000) 7.206 3.752 ( 3.670 5.656 0.000) 6.742 3.790 ( 1.301 8.057 0.000) 8.161 3.799 ( 2.779 9.914 0.000) 10.296 3.868 ( 4.447 7.742 0.000) 8.928 3.895 ( 4.993 -0.242 0.000) 4.999 4.059 ( -2.566 -10.032 0.000) 10.355 4.077 ( 0.053 -3.398 0.000) 3.399 5.170 ( -2.704 -2.146 0.000) 3.452 5.305 ( -3.430 5.112 0.000) 6.156 5.370 ( 0.573 2.998 0.000) 3.052 5.502 ( -5.331 5.934 0.000) 7.977 5.815 ( -0.558 -2.346 0.000) 2.412 5.877 ( 1.625 -1.895 0.000) 2.496 5.924 ( -0.241 0.970 0.000) 0.999 6.141 ( -5.068 -6.236 0.000) 8.036 6.253 ( 5.488 -2.821 0.000) 6.171 6.310 ( -7.257 1.345 0.000) 7.380 6.313 ( -5.492 2.511 0.000) 6.039 6.554 ( 4.670 0.044 0.000) 4.670 6.615 ( 1.607 4.667 0.000) 4.936 6.658 ( 8.214 -2.275 0.000) 8.523 6.816 ( -1.246 -6.792 0.000) 6.906 6.894 ( -2.681 6.688 0.000) 7.205 6.954 ( -6.793 1.865 0.000) 7.044 7.004 ( 7.965 -0.493 0.000) 7.981 7.169 ( 0.878 4.696 0.000) 4.777 7.208 ( -3.386 4.877 0.000) 5.938 7.370 ( -1.560 5.623 0.000) 5.835 7.423 ( 1.646 4.279 0.000) 4.584 7.448 ( 4.793 -1.860 0.000) 5.141 7.570 ( 2.430 2.315 0.000) 3.356 7.597 ( 2.119 1.933 0.000) 2.868 7.795 ( -3.292 5.482 0.000) 6.394 7.827 ( 4.950 -0.620 0.000) 4.989 8.105 ( -11.685 -2.050 0.000) 11.864 8.284 ( -1.747 4.616 0.000) 4.936 8.668 ( -10.811 5.169 0.000) 11.983 8.678 ( 4.808 -1.488 0.000) 5.033 8.956 ( -5.309 1.078 0.000) 5.418 9.376 ( 4.958 -5.241 0.000) 7.215 9.518 ( 3.862 -6.084 0.000) 7.207 9.576 ( -1.774 -8.523 0.000) 8.706 9.637 ( -0.487 -8.003 0.000) 8.018 ======================= Grid point 24 (16/56) ======================= q-point: ( 0.43 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 8.696 12.714 0.000) 15.404 1.914 ( 13.759 9.786 0.000) 16.884 2.089 ( -4.824 10.161 0.000) 11.248 2.215 ( 2.619 3.798 0.000) 4.614 2.234 ( 3.916 6.536 0.000) 7.619 2.287 ( -12.100 6.992 0.000) 13.974 2.388 ( 1.331 7.975 0.000) 8.086 2.391 ( 5.484 8.110 0.000) 9.790 2.579 ( -4.929 5.366 0.000) 7.286 2.646 ( -8.453 6.674 0.000) 10.770 2.692 ( 5.007 4.929 0.000) 7.026 2.763 ( 3.419 -0.109 0.000) 3.421 2.857 ( -7.282 3.612 0.000) 8.129 2.919 ( -9.278 -0.741 0.000) 9.307 3.226 ( 2.083 13.451 0.000) 13.611 3.276 ( -2.509 11.221 0.000) 11.498 3.529 ( 12.002 18.112 0.000) 21.728 3.707 ( -5.968 7.073 0.000) 9.255 3.864 ( 3.395 4.611 0.000) 5.726 3.869 ( 3.281 11.949 0.000) 12.391 3.916 ( 1.557 -0.671 0.000) 1.695 3.978 ( -4.835 -8.088 0.000) 9.423 3.999 ( 4.347 5.970 0.000) 7.385 4.061 ( -1.991 2.421 0.000) 3.135 5.166 ( 2.126 0.695 0.000) 2.237 5.234 ( -4.022 2.711 0.000) 4.850 5.389 ( 1.219 5.661 0.000) 5.791 5.422 ( -2.579 7.962 0.000) 8.369 5.819 ( 1.313 -0.370 0.000) 1.365 5.868 ( -3.453 1.494 0.000) 3.763 5.925 ( 3.521 -2.488 0.000) 4.311 6.020 ( -6.065 -3.192 0.000) 6.854 6.201 ( -2.892 1.813 0.000) 3.414 6.209 ( -3.481 2.231 0.000) 4.135 6.439 ( 10.230 -4.647 0.000) 11.235 6.591 ( -3.096 -0.330 0.000) 3.114 6.664 ( 2.498 3.478 0.000) 4.282 6.689 ( -1.172 -1.355 0.000) 1.791 6.835 ( -2.547 3.703 0.000) 4.494 6.841 ( -3.670 1.810 0.000) 4.092 6.929 ( 9.646 -3.007 0.000) 10.104 7.102 ( -7.395 0.890 0.000) 7.449 7.165 ( 7.619 -0.148 0.000) 7.621 7.224 ( 3.468 6.010 0.000) 6.938 7.319 ( -3.147 3.303 0.000) 4.562 7.362 ( -5.225 8.172 0.000) 9.700 7.560 ( 4.522 -2.526 0.000) 5.180 7.612 ( -0.674 0.916 0.000) 1.138 7.658 ( 6.272 1.947 0.000) 6.567 7.763 ( -1.870 4.622 0.000) 4.986 7.869 ( -0.210 -1.423 0.000) 1.439 7.902 ( -7.037 -1.257 0.000) 7.148 8.311 ( 4.829 7.149 0.000) 8.627 8.460 ( -9.748 6.817 0.000) 11.895 8.770 ( 4.713 -1.309 0.000) 4.891 8.862 ( -4.650 -0.474 0.000) 4.674 9.462 ( 3.960 -6.803 0.000) 7.871 9.530 ( -2.916 -7.882 0.000) 8.404 9.580 ( 2.549 -7.082 0.000) 7.527 9.619 ( -1.414 -7.709 0.000) 7.838 ======================= Grid point 28 (17/56) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( 0.000 17.898 0.000) 17.898 1.978 ( 0.000 15.848 0.000) 15.848 2.179 ( 0.000 9.045 0.000) 9.045 2.261 ( 0.000 13.149 0.000) 13.149 2.325 ( 0.000 11.809 0.000) 11.809 2.412 ( 0.000 14.430 0.000) 14.430 2.419 ( 0.000 5.610 0.000) 5.610 2.666 ( 0.000 3.561 0.000) 3.561 2.687 ( 0.000 2.477 0.000) 2.477 2.802 ( 0.000 -4.415 0.000) 4.415 2.857 ( 0.000 -2.090 0.000) 2.090 3.008 ( 0.000 -7.647 0.000) 7.647 3.069 ( 0.000 2.642 0.000) 2.642 3.461 ( 0.000 -2.286 0.000) 2.286 3.467 ( 0.000 0.843 0.000) 0.843 3.487 ( 0.000 12.046 0.000) 12.046 3.587 ( 0.000 -6.471 0.000) 6.471 3.712 ( 0.000 -10.616 0.000) 10.616 3.738 ( 0.000 4.133 0.000) 4.133 3.783 ( 0.000 13.695 0.000) 13.695 3.822 ( 0.000 0.694 0.000) 0.694 3.984 ( 0.000 11.606 0.000) 11.606 4.018 ( 0.000 20.945 0.000) 20.945 4.263 ( 0.000 23.887 0.000) 23.887 5.261 ( 0.000 -0.749 0.000) 0.749 5.407 ( 0.000 -3.779 0.000) 3.779 5.558 ( 0.000 6.962 0.000) 6.962 5.572 ( 0.000 -0.595 0.000) 0.595 5.720 ( 0.000 -1.384 0.000) 1.384 5.726 ( 0.000 2.044 0.000) 2.044 5.833 ( 0.000 -0.174 0.000) 0.174 6.178 ( 0.000 -8.172 0.000) 8.172 6.261 ( 0.000 -2.354 0.000) 2.354 6.314 ( 0.000 5.020 0.000) 5.020 6.384 ( 0.000 1.020 0.000) 1.020 6.445 ( 0.000 -1.056 0.000) 1.056 6.446 ( 0.000 -2.879 0.000) 2.879 6.795 ( 0.000 -7.204 0.000) 7.204 6.820 ( 0.000 1.757 0.000) 1.757 6.842 ( 0.000 3.015 0.000) 3.015 7.103 ( 0.000 -2.819 0.000) 2.819 7.109 ( 0.000 5.937 0.000) 5.937 7.186 ( 0.000 -0.289 0.000) 0.289 7.200 ( 0.000 -3.290 0.000) 3.290 7.375 ( 0.000 3.738 0.000) 3.738 7.430 ( 0.000 -0.982 0.000) 0.982 7.541 ( 0.000 3.586 0.000) 3.586 7.575 ( 0.000 2.267 0.000) 2.267 7.604 ( 0.000 2.479 0.000) 2.479 7.664 ( 0.000 5.225 0.000) 5.225 8.060 ( 0.000 6.795 0.000) 6.795 8.253 ( 0.000 -5.727 0.000) 5.727 8.394 ( 0.000 1.352 0.000) 1.352 8.549 ( 0.000 1.618 0.000) 1.618 9.026 ( 0.000 1.543 0.000) 1.543 9.113 ( 0.000 1.988 0.000) 1.988 9.238 ( 0.000 -1.896 0.000) 1.896 9.270 ( 0.000 -3.499 0.000) 3.499 9.443 ( 0.000 -7.848 0.000) 7.848 9.486 ( 0.000 -7.370 0.000) 7.370 ======================= Grid point 29 (18/56) ======================= q-point: ( 0.14 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 3.446 16.820 0.000) 17.169 1.955 ( -1.522 15.389 0.000) 15.464 2.178 ( 0.349 8.286 0.000) 8.293 2.269 ( 1.111 11.551 0.000) 11.604 2.361 ( 3.261 11.831 0.000) 12.272 2.402 ( -1.639 5.737 0.000) 5.966 2.448 ( 3.248 13.052 0.000) 13.450 2.667 ( -2.110 2.687 0.000) 3.417 2.684 ( 1.415 2.887 0.000) 3.215 2.756 ( -4.384 -4.254 0.000) 6.109 2.858 ( -0.747 -1.155 0.000) 1.375 2.991 ( -0.914 -5.142 0.000) 5.223 3.041 ( -3.289 3.466 0.000) 4.778 3.351 ( -8.753 -3.192 0.000) 9.316 3.396 ( -6.285 -11.467 0.000) 13.076 3.542 ( -6.612 2.333 0.000) 7.011 3.549 ( 6.181 24.047 0.000) 24.828 3.668 ( 2.004 -6.046 0.000) 6.370 3.802 ( 2.448 -13.570 0.000) 13.789 3.830 ( 3.168 10.428 0.000) 10.899 3.903 ( 6.884 10.142 0.000) 12.258 4.025 ( 1.126 19.308 0.000) 19.341 4.047 ( 5.063 10.082 0.000) 11.282 4.253 ( -0.966 22.947 0.000) 22.967 5.203 ( -3.801 -0.953 0.000) 3.919 5.412 ( 1.090 1.895 0.000) 2.186 5.509 ( -3.931 6.717 0.000) 7.783 5.681 ( -2.507 4.677 0.000) 5.307 5.705 ( 10.649 -4.547 0.000) 11.579 5.766 ( 1.968 -1.659 0.000) 2.574 5.841 ( 0.644 0.256 0.000) 0.693 6.132 ( -4.361 -6.414 0.000) 7.756 6.284 ( -2.888 3.780 0.000) 4.757 6.328 ( 5.582 -3.693 0.000) 6.693 6.390 ( 0.086 0.902 0.000) 0.906 6.430 ( -0.808 -1.492 0.000) 1.697 6.499 ( 4.679 -1.302 0.000) 4.856 6.739 ( -4.374 3.647 0.000) 5.695 6.747 ( -3.703 -6.748 0.000) 7.697 6.901 ( 3.754 1.120 0.000) 3.918 7.077 ( -2.932 5.513 0.000) 6.244 7.101 ( -6.741 -1.174 0.000) 6.843 7.191 ( 7.397 -3.454 0.000) 8.163 7.215 ( 0.786 -0.480 0.000) 0.921 7.349 ( -2.695 2.370 0.000) 3.589 7.452 ( 1.950 -0.651 0.000) 2.056 7.504 ( -3.786 3.480 0.000) 5.143 7.582 ( 1.237 2.316 0.000) 2.626 7.619 ( 1.588 3.048 0.000) 3.436 7.720 ( 4.295 1.443 0.000) 4.531 8.020 ( -3.709 7.408 0.000) 8.284 8.206 ( -4.860 -4.256 0.000) 6.460 8.396 ( 0.152 3.801 0.000) 3.804 8.581 ( 3.072 0.384 0.000) 3.096 8.923 ( -7.534 3.163 0.000) 8.171 9.098 ( -5.060 0.674 0.000) 5.105 9.228 ( 2.824 -1.626 0.000) 3.259 9.336 ( 3.561 -4.742 0.000) 5.930 9.436 ( -0.663 -7.762 0.000) 7.791 9.486 ( -0.029 -7.501 0.000) 7.501 ======================= Grid point 30 (19/56) ======================= q-point: ( 0.29 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 2.916 12.147 0.000) 12.493 2.027 ( 4.938 13.637 0.000) 14.503 2.213 ( 3.516 6.490 0.000) 7.381 2.308 ( 2.756 8.962 0.000) 9.376 2.350 ( -3.508 7.086 0.000) 7.906 2.448 ( 5.361 9.846 0.000) 11.211 2.504 ( 0.247 6.394 0.000) 6.399 2.588 ( -5.972 4.611 0.000) 7.545 2.680 ( -0.896 -1.282 0.000) 1.564 2.714 ( 1.689 1.501 0.000) 2.260 2.786 ( -5.927 1.163 0.000) 6.040 2.940 ( -6.526 5.534 0.000) 8.556 2.984 ( -1.640 -0.667 0.000) 1.771 3.132 ( -12.579 -1.169 0.000) 12.633 3.303 ( -1.174 -9.019 0.000) 9.095 3.486 ( 0.156 6.375 0.000) 6.377 3.650 ( -2.828 -11.476 0.000) 11.819 3.667 ( 4.024 14.771 0.000) 15.309 3.877 ( 2.484 11.607 0.000) 11.870 3.887 ( 5.185 -5.183 0.000) 7.331 4.036 ( 6.077 8.797 0.000) 10.692 4.075 ( 3.553 13.962 0.000) 14.407 4.135 ( 3.312 10.829 0.000) 11.325 4.228 ( -1.603 19.964 0.000) 20.028 5.163 ( 0.185 1.552 0.000) 1.563 5.423 ( -4.935 6.670 0.000) 8.298 5.450 ( 2.702 4.630 0.000) 5.360 5.632 ( -2.295 7.171 0.000) 7.530 5.798 ( 1.636 0.325 0.000) 1.668 5.857 ( 1.083 -0.178 0.000) 1.097 5.909 ( 8.042 -3.767 0.000) 8.881 6.029 ( -5.455 -3.893 0.000) 6.702 6.229 ( -1.207 0.402 0.000) 1.272 6.310 ( -5.690 -1.121 0.000) 5.800 6.353 ( -4.057 1.429 0.000) 4.301 6.530 ( 7.843 -1.795 0.000) 8.046 6.609 ( 5.267 -3.359 0.000) 6.247 6.693 ( -0.229 -5.484 0.000) 5.489 6.702 ( 0.906 4.148 0.000) 4.246 6.977 ( -5.094 0.759 0.000) 5.151 6.991 ( -0.931 1.974 0.000) 2.183 7.006 ( 2.298 2.023 0.000) 3.062 7.238 ( 2.292 1.740 0.000) 2.878 7.260 ( -6.374 -0.204 0.000) 6.378 7.349 ( 7.826 -4.073 0.000) 8.823 7.428 ( -4.536 0.608 0.000) 4.576 7.486 ( 0.784 -0.708 0.000) 1.056 7.583 ( -0.001 -0.723 0.000) 0.723 7.670 ( 2.807 4.972 0.000) 5.710 7.805 ( 3.916 -0.446 0.000) 3.941 7.936 ( -4.241 8.086 0.000) 9.131 8.071 ( -8.462 -0.808 0.000) 8.500 8.405 ( 1.208 6.786 0.000) 6.893 8.659 ( 4.636 -0.478 0.000) 4.661 8.760 ( -8.905 4.450 0.000) 9.955 8.978 ( -6.271 0.999 0.000) 6.350 9.289 ( 2.933 -3.685 0.000) 4.710 9.397 ( 2.704 -6.103 0.000) 6.675 9.417 ( -1.306 -7.469 0.000) 7.582 9.482 ( -0.419 -7.657 0.000) 7.669 ======================= Grid point 31 (20/56) ======================= q-point: ( 0.43 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 8.127 6.362 0.000) 10.321 2.123 ( 4.250 9.462 0.000) 10.373 2.267 ( -4.136 7.305 0.000) 8.394 2.281 ( -0.635 2.821 0.000) 2.891 2.366 ( 2.428 7.204 0.000) 7.602 2.389 ( -4.764 3.651 0.000) 6.002 2.523 ( -1.629 6.060 0.000) 6.275 2.535 ( 0.513 4.962 0.000) 4.988 2.679 ( 0.484 5.460 0.000) 5.481 2.749 ( 6.269 2.104 0.000) 6.613 2.784 ( 4.424 3.646 0.000) 5.733 2.799 ( -7.674 7.789 0.000) 10.934 2.890 ( -6.979 -0.087 0.000) 6.980 2.911 ( -8.963 0.933 0.000) 9.012 3.363 ( 5.760 -3.743 0.000) 6.869 3.469 ( -3.708 4.653 0.000) 5.949 3.621 ( 1.316 -8.261 0.000) 8.366 3.672 ( -2.481 3.466 0.000) 4.263 3.946 ( 3.417 10.416 0.000) 10.963 3.964 ( 1.951 2.287 0.000) 3.006 4.124 ( 2.676 9.013 0.000) 9.402 4.133 ( 1.717 9.861 0.000) 10.010 4.173 ( 0.978 13.170 0.000) 13.207 4.195 ( -1.560 16.285 0.000) 16.359 5.211 ( 4.339 4.022 0.000) 5.917 5.315 ( -5.857 5.587 0.000) 8.094 5.514 ( 3.679 6.559 0.000) 7.520 5.583 ( -3.080 8.031 0.000) 8.601 5.842 ( 2.963 2.356 0.000) 3.786 5.895 ( 3.075 -0.726 0.000) 3.159 5.915 ( -4.359 2.704 0.000) 5.130 5.964 ( -2.978 -2.624 0.000) 3.969 6.219 ( -2.226 0.147 0.000) 2.231 6.234 ( -2.605 0.103 0.000) 2.607 6.343 ( 7.690 -4.406 0.000) 8.863 6.516 ( -7.811 -6.081 0.000) 9.899 6.695 ( 5.676 1.211 0.000) 5.804 6.741 ( 1.598 4.335 0.000) 4.620 6.824 ( 6.088 -3.023 0.000) 6.797 6.889 ( -5.045 1.811 0.000) 5.360 6.928 ( 2.891 2.295 0.000) 3.691 7.099 ( -9.844 -1.102 0.000) 9.906 7.148 ( 8.121 -1.296 0.000) 8.224 7.290 ( -3.593 0.770 0.000) 3.675 7.347 ( 2.650 -0.437 0.000) 2.686 7.452 ( -4.045 0.013 0.000) 4.045 7.486 ( 5.290 -4.684 0.000) 7.065 7.566 ( -2.455 -4.379 0.000) 5.020 7.751 ( 6.004 6.251 0.000) 8.668 7.858 ( 1.493 1.006 0.000) 1.800 7.873 ( -2.661 6.507 0.000) 7.030 7.903 ( -7.405 1.998 0.000) 7.670 8.460 ( 4.695 7.460 0.000) 8.815 8.589 ( -8.149 6.233 0.000) 10.260 8.756 ( 5.203 -0.312 0.000) 5.212 8.862 ( -5.673 0.276 0.000) 5.680 9.341 ( 2.475 -5.481 0.000) 6.014 9.385 ( -1.955 -6.762 0.000) 7.039 9.441 ( 1.778 -7.045 0.000) 7.266 9.468 ( -1.035 -7.542 0.000) 7.613 ======================= Grid point 35 (21/56) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 0.000 11.871 0.000) 11.871 2.219 ( 0.000 9.413 0.000) 9.413 2.371 ( 0.000 10.750 0.000) 10.750 2.480 ( 0.000 3.762 0.000) 3.762 2.503 ( 0.000 10.934 0.000) 10.934 2.555 ( 0.000 7.817 0.000) 7.817 2.646 ( 0.000 5.346 0.000) 5.346 2.685 ( 0.000 -1.712 0.000) 1.712 2.718 ( 0.000 1.049 0.000) 1.049 2.759 ( 0.000 2.997 0.000) 2.997 2.784 ( 0.000 -4.964 0.000) 4.964 2.896 ( 0.000 -2.731 0.000) 2.731 3.117 ( 0.000 2.263 0.000) 2.263 3.209 ( 0.000 -11.788 0.000) 11.788 3.386 ( 0.000 -12.992 0.000) 12.992 3.421 ( 0.000 -2.289 0.000) 2.289 3.468 ( 0.000 -11.210 0.000) 11.210 3.567 ( 0.000 -7.284 0.000) 7.284 3.875 ( 0.000 14.106 0.000) 14.106 4.002 ( 0.000 8.366 0.000) 8.366 4.119 ( 0.000 14.402 0.000) 14.402 4.219 ( 0.000 10.088 0.000) 10.088 4.448 ( 0.000 20.894 0.000) 20.894 4.652 ( 0.000 15.243 0.000) 15.243 5.252 ( 0.000 -0.093 0.000) 0.093 5.341 ( 0.000 -2.963 0.000) 2.963 5.610 ( 0.000 4.143 0.000) 4.143 5.648 ( 0.000 2.420 0.000) 2.420 5.697 ( 0.000 -0.664 0.000) 0.664 5.812 ( 0.000 5.837 0.000) 5.837 5.860 ( 0.000 2.124 0.000) 2.124 6.016 ( 0.000 -8.331 0.000) 8.331 6.238 ( 0.000 -0.046 0.000) 0.046 6.400 ( 0.000 -1.142 0.000) 1.142 6.411 ( 0.000 1.683 0.000) 1.683 6.411 ( 0.000 4.349 0.000) 4.349 6.411 ( 0.000 -2.441 0.000) 2.441 6.646 ( 0.000 -7.791 0.000) 7.791 6.843 ( 0.000 0.520 0.000) 0.520 6.850 ( 0.000 -1.477 0.000) 1.477 7.094 ( 0.000 1.584 0.000) 1.584 7.128 ( 0.000 -3.446 0.000) 3.446 7.151 ( 0.000 -2.816 0.000) 2.816 7.185 ( 0.000 1.810 0.000) 1.810 7.393 ( 0.000 -2.039 0.000) 2.039 7.408 ( 0.000 -0.263 0.000) 0.263 7.592 ( 0.000 1.885 0.000) 1.885 7.632 ( 0.000 0.642 0.000) 0.642 7.636 ( 0.000 3.489 0.000) 3.489 7.730 ( 0.000 1.545 0.000) 1.545 8.167 ( 0.000 3.799 0.000) 3.799 8.184 ( 0.000 -1.228 0.000) 1.228 8.449 ( 0.000 3.690 0.000) 3.690 8.570 ( 0.000 0.344 0.000) 0.344 9.051 ( 0.000 1.153 0.000) 1.153 9.142 ( 0.000 0.524 0.000) 0.524 9.206 ( 0.000 -2.581 0.000) 2.581 9.213 ( 0.000 -0.799 0.000) 0.799 9.316 ( 0.000 -4.885 0.000) 4.885 9.359 ( 0.000 -5.466 0.000) 5.466 ======================= Grid point 36 (22/56) ======================= q-point: ( 0.14 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( -2.512 9.374 0.000) 9.705 2.205 ( 0.509 9.991 0.000) 10.004 2.359 ( -0.650 10.334 0.000) 10.355 2.458 ( -1.239 5.700 0.000) 5.833 2.511 ( -0.310 7.013 0.000) 7.020 2.564 ( 1.383 8.072 0.000) 8.189 2.618 ( -3.612 -1.833 0.000) 4.050 2.680 ( -0.053 2.677 0.000) 2.678 2.717 ( 0.020 -0.026 0.000) 0.033 2.744 ( -1.069 5.292 0.000) 5.398 2.802 ( 0.882 -4.094 0.000) 4.188 2.923 ( 3.052 -1.371 0.000) 3.346 3.106 ( -1.936 3.253 0.000) 3.786 3.154 ( -4.972 -10.682 0.000) 11.782 3.273 ( -6.583 -5.175 0.000) 8.374 3.399 ( -2.972 -11.581 0.000) 11.957 3.567 ( 0.456 -4.580 0.000) 4.603 3.583 ( 8.343 -8.019 0.000) 11.572 3.895 ( 1.431 12.390 0.000) 12.472 4.017 ( 1.319 7.360 0.000) 7.477 4.154 ( 3.346 12.920 0.000) 13.346 4.265 ( 4.123 9.561 0.000) 10.412 4.436 ( -1.059 20.303 0.000) 20.331 4.632 ( -2.101 15.061 0.000) 15.207 5.214 ( -1.339 1.951 0.000) 2.366 5.424 ( 5.555 -1.591 0.000) 5.778 5.616 ( -2.260 4.168 0.000) 4.741 5.662 ( 5.545 1.067 0.000) 5.647 5.741 ( 2.954 -1.011 0.000) 3.123 5.794 ( -1.396 6.197 0.000) 6.352 5.866 ( 0.308 1.880 0.000) 1.905 5.997 ( -1.728 -7.213 0.000) 7.417 6.277 ( 3.307 -1.404 0.000) 3.593 6.367 ( -4.124 4.130 0.000) 5.836 6.407 ( 1.721 -0.442 0.000) 1.777 6.412 ( -0.439 1.305 0.000) 1.377 6.456 ( 3.446 -2.992 0.000) 4.563 6.618 ( -2.160 -6.316 0.000) 6.675 6.791 ( -2.918 1.817 0.000) 3.437 6.896 ( 3.711 -1.657 0.000) 4.064 7.067 ( -4.701 -1.667 0.000) 4.988 7.142 ( 1.693 0.263 0.000) 1.713 7.161 ( -0.428 1.638 0.000) 1.693 7.171 ( 1.574 -3.624 0.000) 3.951 7.359 ( -3.082 -1.043 0.000) 3.253 7.421 ( 0.907 -2.155 0.000) 2.338 7.554 ( -4.381 1.963 0.000) 4.801 7.606 ( -1.872 0.423 0.000) 1.919 7.680 ( 3.761 3.018 0.000) 4.822 7.749 ( 2.239 1.191 0.000) 2.536 8.138 ( -2.612 4.226 0.000) 4.968 8.161 ( -2.657 -0.316 0.000) 2.676 8.478 ( 2.427 4.167 0.000) 4.822 8.588 ( 2.071 0.181 0.000) 2.079 8.980 ( -6.019 2.686 0.000) 6.592 9.101 ( -4.635 -0.476 0.000) 4.659 9.205 ( 1.373 -0.796 0.000) 1.587 9.253 ( 2.006 -3.488 0.000) 4.024 9.310 ( -0.580 -4.905 0.000) 4.939 9.356 ( -0.311 -5.650 0.000) 5.658 ======================= Grid point 37 (23/56) ======================= q-point: ( 0.29 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( -1.325 7.444 0.000) 7.561 2.211 ( 0.388 5.473 0.000) 5.487 2.360 ( -0.005 7.018 0.000) 7.018 2.428 ( -2.669 2.802 0.000) 3.870 2.497 ( -0.231 7.443 0.000) 7.447 2.517 ( -5.496 -1.463 0.000) 5.687 2.600 ( 1.346 4.904 0.000) 5.086 2.660 ( -2.180 1.456 0.000) 2.622 2.723 ( 1.141 0.800 0.000) 1.394 2.748 ( 1.698 7.387 0.000) 7.579 2.814 ( 1.039 -0.242 0.000) 1.067 2.972 ( -1.565 -0.149 0.000) 1.572 3.035 ( -4.662 4.070 0.000) 6.189 3.087 ( 1.795 -9.148 0.000) 9.322 3.116 ( -9.047 -0.339 0.000) 9.053 3.376 ( -1.218 -13.290 0.000) 13.346 3.570 ( 2.202 1.299 0.000) 2.557 3.774 ( 9.926 -5.891 0.000) 11.542 3.895 ( -2.221 9.310 0.000) 9.571 4.045 ( 1.275 4.913 0.000) 5.075 4.236 ( 4.562 10.760 0.000) 11.687 4.352 ( 4.207 9.208 0.000) 10.124 4.414 ( -1.163 17.642 0.000) 17.681 4.569 ( -4.165 14.012 0.000) 14.617 5.229 ( 2.929 4.991 0.000) 5.786 5.524 ( 4.886 1.903 0.000) 5.243 5.553 ( -4.525 6.340 0.000) 7.789 5.763 ( -1.449 4.684 0.000) 4.903 5.807 ( 3.399 1.129 0.000) 3.582 5.809 ( 7.933 -4.254 0.000) 9.001 5.874 ( 0.931 1.836 0.000) 2.058 5.966 ( -0.673 -3.634 0.000) 3.696 6.266 ( -5.481 2.951 0.000) 6.225 6.282 ( -3.532 -1.224 0.000) 3.738 6.368 ( -4.239 0.112 0.000) 4.241 6.490 ( 0.473 -4.009 0.000) 4.037 6.528 ( 7.324 -2.670 0.000) 7.796 6.614 ( 4.230 -2.887 0.000) 5.121 6.779 ( 2.052 3.850 0.000) 4.363 6.989 ( 5.248 -1.214 0.000) 5.387 6.994 ( -2.044 1.242 0.000) 2.392 7.063 ( -5.726 2.631 0.000) 6.302 7.202 ( -2.235 -3.944 0.000) 4.533 7.216 ( 3.270 -3.804 0.000) 5.016 7.304 ( 0.375 -1.353 0.000) 1.404 7.435 ( 0.121 -3.828 0.000) 3.829 7.435 ( -7.267 0.973 0.000) 7.332 7.555 ( -3.494 -1.923 0.000) 3.988 7.761 ( 4.578 4.060 0.000) 6.118 7.821 ( 4.535 1.567 0.000) 4.798 8.070 ( -4.590 4.705 0.000) 6.573 8.085 ( -4.493 2.373 0.000) 5.081 8.526 ( 2.534 5.273 0.000) 5.850 8.654 ( 4.422 -0.200 0.000) 4.427 8.844 ( -7.514 4.088 0.000) 8.554 8.989 ( -6.378 -0.049 0.000) 6.378 9.230 ( 1.163 -2.308 0.000) 2.584 9.288 ( 1.556 -4.883 0.000) 5.125 9.295 ( -0.968 -4.845 0.000) 4.941 9.347 ( -0.595 -5.988 0.000) 6.017 ======================= Grid point 38 (24/56) ======================= q-point: ( 0.43 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( 3.151 2.963 0.000) 4.325 2.227 ( -0.156 1.543 0.000) 1.551 2.305 ( -3.200 -0.618 0.000) 3.260 2.348 ( -4.715 0.739 0.000) 4.773 2.482 ( 1.534 6.277 0.000) 6.461 2.505 ( 0.133 6.522 0.000) 6.523 2.595 ( -0.738 2.409 0.000) 2.520 2.613 ( -2.209 3.015 0.000) 3.737 2.793 ( 5.934 4.961 0.000) 7.734 2.798 ( 3.184 3.484 0.000) 4.720 2.845 ( 0.656 -0.294 0.000) 0.719 2.904 ( -1.918 4.021 0.000) 4.455 2.933 ( -7.171 5.349 0.000) 8.947 2.953 ( -5.498 2.892 0.000) 6.212 3.190 ( 6.444 -9.361 0.000) 11.365 3.308 ( -5.257 -12.129 0.000) 13.219 3.669 ( 6.954 5.620 0.000) 8.941 3.806 ( -6.374 7.541 0.000) 9.874 3.949 ( 7.440 -3.044 0.000) 8.039 4.044 ( -2.075 0.872 0.000) 2.251 4.319 ( 3.772 10.492 0.000) 11.149 4.381 ( -2.473 13.238 0.000) 13.467 4.422 ( 3.107 10.239 0.000) 10.700 4.486 ( -3.821 12.226 0.000) 12.809 5.320 ( 5.965 6.937 0.000) 9.149 5.444 ( -6.303 7.310 0.000) 9.652 5.622 ( 5.091 3.663 0.000) 6.272 5.713 ( -3.815 4.284 0.000) 5.736 5.870 ( 2.495 0.574 0.000) 2.560 5.890 ( 0.542 -2.817 0.000) 2.869 5.918 ( 3.498 2.970 0.000) 4.589 5.978 ( -0.843 1.505 0.000) 1.725 6.211 ( 0.689 -1.591 0.000) 1.734 6.213 ( -1.688 -0.574 0.000) 1.783 6.286 ( -1.550 -1.870 0.000) 2.429 6.386 ( -7.753 -6.833 0.000) 10.335 6.717 ( 9.509 0.906 0.000) 9.552 6.771 ( 9.443 -2.003 0.000) 9.653 6.831 ( 1.053 4.756 0.000) 4.871 6.914 ( -7.756 1.048 0.000) 7.827 6.980 ( 0.509 3.073 0.000) 3.115 7.065 ( -7.040 -1.880 0.000) 7.287 7.129 ( 6.015 -0.837 0.000) 6.072 7.270 ( -5.339 -3.638 0.000) 6.461 7.315 ( 2.402 -0.990 0.000) 2.598 7.365 ( 2.828 -5.583 0.000) 6.259 7.414 ( -1.424 -4.203 0.000) 4.437 7.474 ( -4.579 -4.707 0.000) 6.567 7.861 ( 5.474 4.765 0.000) 7.257 7.908 ( 4.331 3.320 0.000) 5.457 7.967 ( -5.364 4.161 0.000) 6.788 7.996 ( -4.686 5.047 0.000) 6.887 8.590 ( 4.372 5.766 0.000) 7.236 8.700 ( -6.766 5.205 0.000) 8.537 8.751 ( 5.404 -0.350 0.000) 5.415 8.864 ( -6.171 -0.216 0.000) 6.175 9.252 ( 1.095 -3.585 0.000) 3.749 9.274 ( -1.115 -4.456 0.000) 4.593 9.314 ( 1.126 -5.749 0.000) 5.859 9.333 ( -0.843 -6.092 0.000) 6.150 ======================= Grid point 42 (25/56) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.373 ( 0.000 6.960 0.000) 6.960 2.387 ( 0.000 8.324 0.000) 8.324 2.487 ( 0.000 -3.543 0.000) 3.543 2.539 ( 0.000 -7.378 0.000) 7.378 2.577 ( 0.000 9.454 0.000) 9.454 2.661 ( 0.000 4.706 0.000) 4.706 2.662 ( 0.000 2.721 0.000) 2.721 2.701 ( 0.000 -1.770 0.000) 1.770 2.705 ( 0.000 -1.695 0.000) 1.695 2.707 ( 0.000 -3.111 0.000) 3.111 2.904 ( 0.000 9.824 0.000) 9.824 2.916 ( 0.000 3.929 0.000) 3.929 3.026 ( 0.000 -7.272 0.000) 7.272 3.104 ( 0.000 -8.914 0.000) 8.914 3.197 ( 0.000 -0.091 0.000) 0.091 3.273 ( 0.000 -6.753 0.000) 6.753 3.418 ( 0.000 0.621 0.000) 0.621 3.461 ( 0.000 -3.842 0.000) 3.842 4.063 ( 0.000 5.601 0.000) 5.601 4.101 ( 0.000 1.652 0.000) 1.652 4.322 ( 0.000 5.988 0.000) 5.988 4.350 ( 0.000 2.955 0.000) 2.955 4.764 ( 0.000 10.417 0.000) 10.417 4.835 ( 0.000 3.129 0.000) 3.129 5.261 ( 0.000 1.048 0.000) 1.048 5.292 ( 0.000 -2.056 0.000) 2.056 5.678 ( 0.000 0.946 0.000) 0.946 5.690 ( 0.000 -0.346 0.000) 0.346 5.717 ( 0.000 6.532 0.000) 6.532 5.858 ( 0.000 -7.758 0.000) 7.758 5.897 ( 0.000 2.095 0.000) 2.095 5.898 ( 0.000 1.412 0.000) 1.412 6.267 ( 0.000 3.178 0.000) 3.178 6.346 ( 0.000 -4.162 0.000) 4.162 6.417 ( 0.000 2.895 0.000) 2.895 6.447 ( 0.000 1.767 0.000) 1.767 6.463 ( 0.000 0.670 0.000) 0.670 6.506 ( 0.000 -6.126 0.000) 6.126 6.829 ( 0.000 -0.087 0.000) 0.087 6.840 ( 0.000 -0.721 0.000) 0.721 7.084 ( 0.000 -0.820 0.000) 0.820 7.098 ( 0.000 -2.087 0.000) 2.087 7.140 ( 0.000 2.704 0.000) 2.704 7.185 ( 0.000 -1.522 0.000) 1.522 7.369 ( 0.000 -0.221 0.000) 0.221 7.384 ( 0.000 -1.536 0.000) 1.536 7.620 ( 0.000 1.082 0.000) 1.082 7.634 ( 0.000 -0.333 0.000) 0.333 7.697 ( 0.000 2.585 0.000) 2.585 7.733 ( 0.000 -1.021 0.000) 1.021 8.190 ( 0.000 1.172 0.000) 1.172 8.205 ( 0.000 0.239 0.000) 0.239 8.517 ( 0.000 3.023 0.000) 3.023 8.560 ( 0.000 -1.342 0.000) 1.342 9.077 ( 0.000 1.585 0.000) 1.585 9.116 ( 0.000 -2.324 0.000) 2.324 9.192 ( 0.000 0.466 0.000) 0.466 9.202 ( 0.000 -0.491 0.000) 0.491 9.259 ( 0.000 -0.920 0.000) 0.920 9.278 ( 0.000 -2.715 0.000) 2.715 ======================= Grid point 43 (26/56) ======================= q-point: ( 0.14 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( -2.575 7.320 0.000) 7.760 2.361 ( -2.753 6.848 0.000) 7.381 2.471 ( -1.839 -3.959 0.000) 4.365 2.480 ( -4.892 -4.034 0.000) 6.341 2.583 ( -0.000 6.199 0.000) 6.199 2.636 ( -1.856 4.174 0.000) 4.568 2.667 ( -0.575 2.248 0.000) 2.320 2.690 ( -1.396 -2.876 0.000) 3.197 2.693 ( 0.884 -0.848 0.000) 1.225 2.728 ( 1.638 -2.543 0.000) 3.025 2.903 ( -0.119 9.504 0.000) 9.505 2.940 ( 2.261 2.540 0.000) 3.401 3.009 ( -1.328 -4.794 0.000) 4.975 3.106 ( -0.634 -10.958 0.000) 10.977 3.169 ( -1.961 3.197 0.000) 3.750 3.241 ( -3.440 -4.589 0.000) 5.735 3.483 ( 5.268 -1.772 0.000) 5.558 3.497 ( 5.089 -2.738 0.000) 5.778 4.063 ( -0.277 5.201 0.000) 5.208 4.102 ( -0.087 1.221 0.000) 1.224 4.347 ( 2.475 6.214 0.000) 6.689 4.385 ( 3.244 2.315 0.000) 3.986 4.744 ( -2.071 10.238 0.000) 10.446 4.814 ( -2.323 3.096 0.000) 3.871 5.273 ( 2.175 3.950 0.000) 4.509 5.358 ( 5.517 -4.396 0.000) 7.054 5.678 ( 0.142 2.443 0.000) 2.448 5.717 ( 2.081 -1.560 0.000) 2.600 5.735 ( 1.983 5.509 0.000) 5.855 5.858 ( 0.261 -6.878 0.000) 6.883 5.889 ( -0.678 2.744 0.000) 2.827 5.900 ( -0.022 1.151 0.000) 1.151 6.286 ( 1.771 2.636 0.000) 3.176 6.366 ( 2.166 -4.623 0.000) 5.106 6.426 ( -3.379 1.693 0.000) 3.779 6.435 ( -2.246 0.679 0.000) 2.346 6.439 ( 1.893 2.319 0.000) 2.993 6.509 ( 0.453 -4.678 0.000) 4.700 6.819 ( -0.351 1.417 0.000) 1.460 6.854 ( 2.498 -2.145 0.000) 3.293 7.056 ( -2.053 0.752 0.000) 2.186 7.098 ( 0.210 -3.363 0.000) 3.370 7.156 ( 0.632 1.344 0.000) 1.485 7.179 ( -1.010 -0.422 0.000) 1.094 7.344 ( -2.290 0.303 0.000) 2.310 7.374 ( -0.849 -2.381 0.000) 2.528 7.585 ( -4.145 1.269 0.000) 4.335 7.604 ( -3.200 -0.592 0.000) 3.254 7.731 ( 3.608 2.095 0.000) 4.172 7.757 ( 2.841 -0.501 0.000) 2.884 8.174 ( -1.704 1.245 0.000) 2.110 8.185 ( -1.942 0.544 0.000) 2.017 8.546 ( 2.632 2.695 0.000) 3.767 8.582 ( 2.170 -0.981 0.000) 2.381 9.030 ( -4.465 2.481 0.000) 5.108 9.075 ( -3.995 -2.064 0.000) 4.497 9.196 ( 0.296 -0.024 0.000) 0.297 9.207 ( 0.418 -1.260 0.000) 1.327 9.252 ( -0.647 -0.954 0.000) 1.152 9.272 ( -0.591 -2.819 0.000) 2.880 ======================= Grid point 44 (27/56) ======================= q-point: ( 0.29 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( -3.983 6.760 0.000) 7.846 2.291 ( -3.654 3.623 0.000) 5.146 2.366 ( -6.281 -3.840 0.000) 7.362 2.405 ( -4.848 -5.056 0.000) 7.005 2.584 ( 0.326 5.897 0.000) 5.906 2.608 ( -0.720 3.647 0.000) 3.717 2.641 ( -1.291 0.043 0.000) 1.291 2.663 ( -1.251 -1.768 0.000) 2.166 2.745 ( 4.023 0.985 0.000) 4.141 2.772 ( 2.830 -2.141 0.000) 3.549 2.899 ( -0.376 8.316 0.000) 8.324 2.984 ( 0.452 0.997 0.000) 1.095 3.002 ( 2.323 -1.179 0.000) 2.606 3.061 ( -3.697 -5.604 0.000) 6.714 3.114 ( -4.426 1.767 0.000) 4.766 3.169 ( -3.008 -5.413 0.000) 6.193 3.598 ( 7.737 2.232 0.000) 8.053 3.668 ( 10.330 -4.748 0.000) 11.369 4.034 ( -3.121 4.971 0.000) 5.869 4.087 ( -1.748 -0.380 0.000) 1.789 4.411 ( 3.819 6.317 0.000) 7.381 4.460 ( 4.115 1.536 0.000) 4.392 4.683 ( -4.131 8.927 0.000) 9.836 4.741 ( -4.970 3.095 0.000) 5.855 5.349 ( 5.342 7.020 0.000) 8.822 5.482 ( 6.718 -5.755 0.000) 8.846 5.664 ( -2.182 5.038 0.000) 5.490 5.747 ( 0.141 -3.332 0.000) 3.335 5.801 ( 4.593 3.039 0.000) 5.507 5.883 ( 2.733 -4.639 0.000) 5.384 5.885 ( 0.944 3.416 0.000) 3.544 5.907 ( 1.340 0.877 0.000) 1.602 6.286 ( -2.912 2.283 0.000) 3.700 6.323 ( -6.453 2.484 0.000) 6.914 6.358 ( -5.560 -1.142 0.000) 5.676 6.373 ( -3.306 -6.101 0.000) 6.939 6.529 ( 8.410 1.455 0.000) 8.535 6.566 ( 6.630 -2.175 0.000) 6.977 6.857 ( 4.069 4.190 0.000) 5.840 6.938 ( 5.563 -3.819 0.000) 6.747 7.036 ( 0.438 3.274 0.000) 3.303 7.106 ( -5.311 1.902 0.000) 5.641 7.121 ( 2.248 -5.147 0.000) 5.616 7.144 ( -3.686 -2.138 0.000) 4.261 7.300 ( -1.491 1.398 0.000) 2.044 7.356 ( -1.091 -3.893 0.000) 4.043 7.468 ( -7.281 2.139 0.000) 7.588 7.513 ( -5.921 -2.335 0.000) 6.365 7.823 ( 5.473 2.158 0.000) 5.883 7.842 ( 5.403 0.215 0.000) 5.407 8.122 ( -3.594 1.838 0.000) 4.037 8.134 ( -3.229 0.979 0.000) 3.374 8.606 ( 3.377 2.960 0.000) 4.490 8.644 ( 4.040 -1.039 0.000) 4.172 8.918 ( -6.530 3.450 0.000) 7.385 8.971 ( -6.254 -1.848 0.000) 6.521 9.201 ( 0.226 -0.559 0.000) 0.603 9.216 ( 0.511 -2.249 0.000) 2.306 9.236 ( -0.920 -1.003 0.000) 1.361 9.257 ( -0.859 -3.027 0.000) 3.147 ======================= Grid point 45 (28/56) ======================= q-point: ( 0.43 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( -1.198 3.706 0.000) 3.895 2.238 ( -2.095 0.805 0.000) 2.244 2.271 ( -1.831 -2.285 0.000) 2.928 2.306 ( -4.321 -4.245 0.000) 6.057 2.594 ( 0.595 4.439 0.000) 4.479 2.603 ( -0.199 3.252 0.000) 3.258 2.629 ( 0.089 0.518 0.000) 0.526 2.641 ( -0.983 -0.299 0.000) 1.028 2.833 ( 3.172 0.266 0.000) 3.183 2.843 ( 5.884 0.168 0.000) 5.887 2.882 ( -1.575 4.942 0.000) 5.187 2.964 ( -6.052 -1.982 0.000) 6.368 2.990 ( 0.830 3.901 0.000) 3.988 3.028 ( -3.330 3.811 0.000) 5.061 3.061 ( 3.045 -4.172 0.000) 5.165 3.117 ( -2.684 -6.711 0.000) 7.228 3.771 ( 9.216 5.021 0.000) 10.495 3.868 ( 9.549 -4.870 0.000) 10.720 3.934 ( -7.034 5.503 0.000) 8.931 4.019 ( -5.545 -3.058 0.000) 6.332 4.492 ( 4.539 6.413 0.000) 7.857 4.542 ( 4.373 1.731 0.000) 4.703 4.589 ( -5.187 7.187 0.000) 8.863 4.636 ( -5.316 2.665 0.000) 5.947 5.469 ( 6.504 7.962 0.000) 10.281 5.588 ( -5.334 7.155 0.000) 8.924 5.607 ( 5.905 -5.225 0.000) 7.885 5.706 ( -3.964 -4.319 0.000) 5.862 5.891 ( 3.926 3.058 0.000) 4.976 5.920 ( 1.349 3.635 0.000) 3.878 5.958 ( 3.071 0.336 0.000) 3.089 5.961 ( 3.750 -3.060 0.000) 4.840 6.210 ( -2.912 0.866 0.000) 3.038 6.210 ( -3.512 1.449 0.000) 3.799 6.248 ( -4.440 -2.079 0.000) 4.903 6.266 ( -5.907 -4.920 0.000) 7.688 6.731 ( 11.098 0.698 0.000) 11.120 6.747 ( 10.611 -0.837 0.000) 10.644 6.911 ( -2.729 2.896 0.000) 3.979 6.934 ( -8.751 0.572 0.000) 8.770 7.047 ( -0.848 0.792 0.000) 1.160 7.055 ( 0.520 4.749 0.000) 4.777 7.096 ( 4.851 -2.859 0.000) 5.631 7.163 ( 0.515 -6.089 0.000) 6.111 7.295 ( 0.813 -0.747 0.000) 1.104 7.331 ( -0.785 -3.689 0.000) 3.771 7.331 ( -5.186 2.110 0.000) 5.599 7.390 ( -5.909 -3.772 0.000) 7.010 7.934 ( 5.680 2.561 0.000) 6.231 7.953 ( 5.694 0.794 0.000) 5.749 8.038 ( -4.865 2.651 0.000) 5.541 8.056 ( -4.711 1.006 0.000) 4.817 8.683 ( 4.630 3.699 0.000) 5.926 8.734 ( 5.164 -1.602 0.000) 5.407 8.790 ( -6.243 3.866 0.000) 7.343 8.846 ( -6.254 -1.832 0.000) 6.517 9.207 ( 0.435 -0.821 0.000) 0.929 9.219 ( -0.771 -0.970 0.000) 1.239 9.227 ( 0.601 -2.883 0.000) 2.945 9.240 ( -0.783 -3.113 0.000) 3.210 ======================= Grid point 91 (29/56) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 0.000 0.000 26.119) 26.119 0.609 ( 0.000 0.000 26.936) 26.936 0.996 ( 0.000 0.000 39.174) 39.174 1.128 ( 0.000 0.000 -23.288) 23.288 1.181 ( 0.000 0.000 -17.378) 17.378 1.921 ( 0.000 0.000 -35.094) 35.094 1.998 ( 0.000 0.000 13.249) 13.249 2.033 ( 0.000 0.000 14.932) 14.932 2.279 ( 0.000 0.000 -14.015) 14.015 2.298 ( 0.000 0.000 -8.791) 8.791 2.460 ( 0.000 0.000 0.999) 0.999 2.485 ( 0.000 0.000 -1.053) 1.053 2.579 ( 0.000 0.000 10.099) 10.099 2.760 ( 0.000 0.000 0.321) 0.321 2.862 ( 0.000 0.000 0.363) 0.363 2.867 ( 0.000 0.000 -0.088) 0.088 2.963 ( 0.000 0.000 -1.432) 1.432 3.086 ( 0.000 0.000 -7.339) 7.339 3.721 ( 0.000 0.000 13.977) 13.977 3.916 ( 0.000 0.000 14.171) 14.171 3.954 ( 0.000 0.000 -6.141) 6.141 4.181 ( 0.000 0.000 -9.076) 9.076 4.536 ( 0.000 0.000 1.016) 1.016 4.578 ( 0.000 0.000 -2.465) 2.465 5.575 ( 0.000 0.000 4.501) 4.501 5.663 ( 0.000 0.000 -0.130) 0.130 5.691 ( 0.000 0.000 -0.622) 0.622 5.731 ( 0.000 0.000 -7.138) 7.138 5.949 ( 0.000 0.000 1.668) 1.668 5.988 ( 0.000 0.000 -1.356) 1.356 6.028 ( 0.000 0.000 1.545) 1.545 6.065 ( 0.000 0.000 -1.587) 1.587 6.145 ( 0.000 0.000 2.871) 2.871 6.230 ( 0.000 0.000 -4.742) 4.742 6.264 ( 0.000 0.000 4.571) 4.571 6.356 ( 0.000 0.000 -3.228) 3.228 6.484 ( 0.000 0.000 6.552) 6.552 6.631 ( 0.000 0.000 -6.810) 6.810 6.643 ( 0.000 0.000 7.644) 7.644 6.795 ( 0.000 0.000 -4.847) 4.847 6.857 ( 0.000 0.000 1.849) 1.849 6.862 ( 0.000 0.000 0.702) 0.702 6.932 ( 0.000 0.000 6.930) 6.930 7.031 ( 0.000 0.000 1.511) 1.511 7.074 ( 0.000 0.000 -1.868) 1.868 7.133 ( 0.000 0.000 -9.548) 9.548 7.360 ( 0.000 0.000 0.722) 0.722 7.390 ( 0.000 0.000 -2.425) 2.425 7.415 ( 0.000 0.000 0.901) 0.901 7.436 ( 0.000 0.000 -0.871) 0.871 7.924 ( 0.000 0.000 13.082) 13.082 8.213 ( 0.000 0.000 -12.201) 12.201 8.662 ( 0.000 0.000 2.212) 2.212 8.708 ( 0.000 0.000 0.004) 0.004 8.862 ( 0.000 0.000 -2.355) 2.355 8.888 ( 0.000 0.000 -2.144) 2.144 9.264 ( 0.000 0.000 9.854) 9.854 9.429 ( 0.000 0.000 -4.971) 4.971 9.942 ( 0.000 0.000 -0.140) 0.140 9.942 ( 0.000 0.000 -0.140) 0.140 ======================= Grid point 92 (30/56) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 13.152 0.000 19.043) 23.143 0.808 ( 19.355 0.000 18.340) 26.664 1.176 ( 4.913 0.000 -21.267) 21.827 1.248 ( 11.343 0.000 -20.363) 23.309 1.396 ( 28.655 0.000 32.157) 43.072 2.002 ( 1.259 0.000 12.565) 12.627 2.084 ( 4.944 0.000 13.919) 14.771 2.115 ( 15.439 0.000 -24.757) 29.176 2.248 ( -2.303 0.000 -14.000) 14.188 2.331 ( 3.011 0.000 -8.131) 8.671 2.421 ( -3.843 0.000 1.226) 4.034 2.454 ( -3.173 0.000 -1.455) 3.491 2.511 ( -3.870 0.000 4.005) 5.569 2.655 ( -9.275 0.000 -4.533) 10.324 2.826 ( -3.555 0.000 0.729) 3.629 2.840 ( -2.708 0.000 -0.396) 2.737 3.018 ( 5.677 0.000 4.719) 7.382 3.197 ( 5.726 0.000 -9.025) 10.688 3.679 ( -3.043 0.000 11.737) 12.126 3.800 ( -5.935 0.000 3.029) 6.663 3.972 ( -1.061 0.000 10.289) 10.344 4.206 ( 1.391 0.000 -8.662) 8.773 4.481 ( -5.459 0.000 1.672) 5.710 4.526 ( -5.056 0.000 -1.346) 5.232 5.354 ( -9.154 0.000 10.227) 13.725 5.505 ( -13.039 0.000 1.909) 13.178 5.582 ( -10.927 0.000 -6.188) 12.558 5.608 ( -10.105 0.000 -10.848) 14.826 5.996 ( 3.314 0.000 0.840) 3.419 6.011 ( -1.428 0.000 1.010) 1.749 6.039 ( -2.096 0.000 -1.415) 2.529 6.039 ( 3.385 0.000 -2.325) 4.106 6.133 ( -1.302 0.000 3.685) 3.908 6.231 ( -0.753 0.000 -4.973) 5.029 6.379 ( 3.863 0.000 2.672) 4.697 6.460 ( 4.401 0.000 -3.191) 5.436 6.499 ( 1.733 0.000 5.664) 5.923 6.626 ( -0.297 0.000 -5.730) 5.738 6.754 ( 8.862 0.000 5.489) 10.424 6.840 ( -0.822 0.000 2.561) 2.689 6.873 ( 0.163 0.000 -0.326) 0.364 6.890 ( 7.515 0.000 -4.873) 8.957 6.938 ( 1.581 0.000 7.306) 7.475 7.031 ( 0.039 0.000 1.133) 1.133 7.066 ( -0.682 0.000 -1.619) 1.756 7.128 ( -0.357 0.000 -8.663) 8.670 7.406 ( 2.187 0.000 -0.554) 2.256 7.412 ( 3.492 0.000 -1.664) 3.868 7.434 ( 1.727 0.000 0.773) 1.893 7.452 ( 1.412 0.000 -0.717) 1.584 7.873 ( -4.925 0.000 12.971) 13.874 8.081 ( -12.231 0.000 -3.368) 12.686 8.483 ( -11.071 0.000 0.420) 11.079 8.488 ( -9.358 0.000 -1.772) 9.524 8.781 ( 0.254 0.000 7.355) 7.359 8.930 ( -1.028 0.000 -5.404) 5.501 9.494 ( 11.916 0.000 1.940) 12.073 9.567 ( 8.882 0.000 -3.605) 9.586 9.941 ( 0.228 0.000 0.664) 0.702 9.953 ( -0.010 0.000 -0.087) 0.088 ======================= Grid point 93 (31/56) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( 20.716 0.000 7.316) 21.970 1.232 ( 22.443 0.000 10.849) 24.928 1.346 ( 12.445 0.000 -17.497) 21.471 1.525 ( 15.861 0.000 -14.759) 21.666 1.936 ( 16.187 0.000 17.501) 23.840 2.086 ( 1.763 0.000 8.176) 8.364 2.151 ( 5.032 0.000 4.202) 6.555 2.205 ( 5.860 0.000 10.323) 11.870 2.281 ( -8.813 0.000 1.539) 8.947 2.297 ( -1.368 0.000 -6.012) 6.166 2.364 ( -5.070 0.000 -1.787) 5.375 2.432 ( 5.329 0.000 -6.091) 8.093 2.493 ( -2.908 0.000 -3.033) 4.202 2.688 ( 22.729 0.000 -18.749) 29.464 2.727 ( -6.415 0.000 2.036) 6.730 2.768 ( -4.545 0.000 -1.357) 4.743 3.074 ( -1.184 0.000 3.304) 3.510 3.206 ( -4.742 0.000 -6.821) 8.308 3.642 ( -2.286 0.000 8.758) 9.051 3.722 ( -4.512 0.000 0.852) 4.592 3.928 ( -1.442 0.000 12.930) 13.010 4.179 ( -5.552 0.000 -8.615) 10.249 4.354 ( -5.533 0.000 2.445) 6.049 4.411 ( -5.669 0.000 -1.887) 5.975 5.244 ( -5.223 0.000 3.779) 6.447 5.286 ( -6.456 0.000 3.395) 7.294 5.343 ( -11.056 0.000 -2.057) 11.246 5.440 ( -6.856 0.000 -11.259) 13.182 5.987 ( -0.725 0.000 0.513) 0.888 6.005 ( -0.980 0.000 -1.024) 1.417 6.057 ( 2.903 0.000 0.952) 3.055 6.087 ( 1.618 0.000 -1.885) 2.485 6.094 ( -2.545 0.000 3.631) 4.434 6.182 ( -3.970 0.000 -3.974) 5.617 6.380 ( -2.371 0.000 4.631) 5.203 6.481 ( -1.875 0.000 -3.719) 4.165 6.549 ( 3.053 0.000 3.359) 4.539 6.627 ( 0.299 0.000 -3.318) 3.331 6.829 ( -0.237 0.000 2.155) 2.168 6.831 ( -0.133 0.000 6.643) 6.645 6.866 ( -0.837 0.000 -0.786) 1.148 6.936 ( -0.374 0.000 -0.885) 0.961 7.034 ( 0.245 0.000 0.426) 0.492 7.053 ( -0.577 0.000 -1.024) 1.175 7.105 ( 10.251 0.000 0.923) 10.292 7.171 ( 5.754 0.000 -3.893) 6.947 7.422 ( 0.078 0.000 0.183) 0.199 7.471 ( 1.864 0.000 0.477) 1.924 7.473 ( 1.114 0.000 -4.210) 4.355 7.482 ( 1.470 0.000 -0.405) 1.525 7.778 ( -3.920 0.000 5.821) 7.018 7.853 ( -9.951 0.000 -0.967) 9.998 8.327 ( -3.545 0.000 1.901) 4.023 8.406 ( -2.623 0.000 -2.515) 3.634 8.798 ( 1.520 0.000 3.889) 4.175 8.908 ( -1.228 0.000 -4.779) 4.934 9.667 ( 6.577 0.000 2.112) 6.908 9.717 ( 6.586 0.000 -1.953) 6.870 9.931 ( -1.870 0.000 1.439) 2.360 9.939 ( -0.953 0.000 0.435) 1.047 ======================= Grid point 94 (32/56) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 17.696 0.000 3.479) 18.035 1.592 ( 8.056 0.000 -9.028) 12.100 1.646 ( 19.036 0.000 6.160) 20.008 1.811 ( 9.957 0.000 -7.633) 12.547 1.904 ( -7.016 0.000 2.562) 7.469 1.996 ( -9.060 0.000 -3.780) 9.817 2.066 ( -9.812 0.000 2.016) 10.017 2.147 ( -10.036 0.000 -4.102) 10.842 2.230 ( 4.859 0.000 3.374) 5.916 2.320 ( -2.337 0.000 -3.122) 3.900 2.415 ( 8.233 0.000 6.763) 10.655 2.546 ( 4.712 0.000 -3.928) 6.134 2.586 ( -6.737 0.000 3.685) 7.679 2.667 ( -5.620 0.000 -2.847) 6.300 2.827 ( 28.767 0.000 14.362) 32.153 3.019 ( -1.398 0.000 1.576) 2.107 3.076 ( -4.116 0.000 -2.767) 4.959 3.186 ( 22.892 0.000 -16.156) 28.019 3.380 ( -22.543 0.000 9.868) 24.608 3.585 ( -13.782 0.000 -7.151) 15.527 3.962 ( 3.887 0.000 8.638) 9.472 4.047 ( -5.144 0.000 2.042) 5.534 4.300 ( -0.432 0.000 -1.661) 1.717 4.327 ( -2.929 0.000 -2.819) 4.065 5.144 ( -2.324 0.000 2.096) 3.130 5.171 ( -4.996 0.000 0.354) 5.009 5.277 ( 1.631 0.000 -0.026) 1.631 5.335 ( -4.113 0.000 -5.588) 6.939 5.987 ( 0.694 0.000 0.780) 1.044 6.001 ( -0.062 0.000 0.001) 0.062 6.054 ( -0.429 0.000 1.079) 1.161 6.098 ( -4.012 0.000 -2.207) 4.579 6.101 ( 1.372 0.000 2.147) 2.548 6.110 ( 0.588 0.000 1.517) 1.627 6.348 ( 0.446 0.000 0.864) 0.972 6.407 ( -4.641 0.000 -3.400) 5.753 6.604 ( 2.180 0.000 1.193) 2.485 6.629 ( -0.402 0.000 -0.892) 0.979 6.831 ( 0.423 0.000 0.856) 0.955 6.844 ( 1.801 0.000 2.639) 3.195 6.846 ( -1.016 0.000 -0.303) 1.060 6.893 ( -2.935 0.000 -1.258) 3.193 7.039 ( 0.261 0.000 -0.081) 0.273 7.044 ( -0.302 0.000 -0.473) 0.561 7.260 ( 4.629 0.000 1.291) 4.805 7.278 ( 2.919 0.000 0.155) 2.923 7.435 ( 1.791 0.000 -1.332) 2.232 7.465 ( -0.902 0.000 -3.979) 4.080 7.499 ( 0.840 0.000 0.170) 0.857 7.502 ( 0.491 0.000 -0.107) 0.503 7.711 ( -2.752 0.000 0.364) 2.776 7.720 ( -3.457 0.000 -0.283) 3.469 8.314 ( 1.313 0.000 3.493) 3.731 8.355 ( -2.526 0.000 1.217) 2.804 8.836 ( 2.236 0.000 -0.581) 2.310 8.878 ( -1.899 0.000 -3.533) 4.011 9.776 ( 4.777 0.000 2.148) 5.238 9.817 ( 2.921 0.000 -1.368) 3.225 9.882 ( -2.160 0.000 2.068) 2.990 9.907 ( -2.393 0.000 -0.167) 2.399 ======================= Grid point 98 (33/56) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 0.000 16.499 18.626) 24.883 0.820 ( 0.000 18.696 18.892) 26.579 1.206 ( 0.000 8.247 -22.193) 23.675 1.252 ( 0.000 12.354 -15.493) 19.815 1.435 ( 0.000 31.296 26.489) 41.001 1.993 ( 0.000 4.782 0.251) 4.788 2.027 ( 0.000 3.090 12.570) 12.944 2.197 ( 0.000 15.732 -12.582) 20.145 2.278 ( 0.000 -1.286 -3.268) 3.512 2.323 ( 0.000 5.556 -17.063) 17.945 2.578 ( 0.000 12.247 0.252) 12.249 2.604 ( 0.000 11.959 -1.660) 12.074 2.684 ( 0.000 8.422 4.701) 9.645 2.766 ( 0.000 0.951 1.956) 2.175 2.865 ( 0.000 1.036 0.741) 1.274 2.894 ( 0.000 2.443 -0.425) 2.479 3.051 ( 0.000 8.018 -3.173) 8.623 3.109 ( 0.000 3.417 -6.128) 7.016 3.705 ( 0.000 -1.284 13.451) 13.512 3.876 ( 0.000 -3.886 13.427) 13.978 3.890 ( 0.000 -4.252 -2.014) 4.705 4.127 ( 0.000 -5.386 -8.582) 10.132 4.473 ( 0.000 -6.364 0.793) 6.413 4.501 ( 0.000 -6.957 -1.061) 7.037 5.358 ( 0.000 -7.543 7.960) 10.966 5.497 ( 0.000 -10.552 -3.740) 11.195 5.644 ( 0.000 -3.298 -0.318) 3.313 5.686 ( 0.000 -3.009 -4.910) 5.759 5.897 ( 0.000 -4.487 1.548) 4.747 5.920 ( 0.000 -4.864 0.040) 4.864 6.145 ( 0.000 0.614 1.997) 2.089 6.241 ( 0.000 0.745 -6.496) 6.539 6.243 ( 0.000 2.479 3.022) 3.908 6.299 ( 0.000 8.772 -3.561) 9.467 6.332 ( 0.000 9.853 1.046) 9.908 6.377 ( 0.000 2.282 -2.518) 3.398 6.538 ( 0.000 -3.480 8.188) 8.896 6.584 ( 0.000 8.147 5.803) 10.002 6.738 ( 0.000 -1.086 -7.616) 7.693 6.745 ( 0.000 8.841 -7.270) 11.447 6.870 ( 0.000 -4.518 6.100) 7.591 6.940 ( 0.000 2.478 7.109) 7.528 6.945 ( 0.000 3.158 -1.284) 3.409 7.067 ( 0.000 5.689 2.304) 6.138 7.096 ( 0.000 4.914 2.939) 5.726 7.161 ( 0.000 2.490 -9.080) 9.415 7.382 ( 0.000 1.386 0.584) 1.504 7.401 ( 0.000 -0.622 -0.556) 0.834 7.413 ( 0.000 1.966 -1.065) 2.236 7.414 ( 0.000 0.669 -1.712) 1.838 7.962 ( 0.000 3.070 13.208) 13.560 8.269 ( 0.000 2.667 -14.197) 14.445 8.625 ( 0.000 -3.677 2.538) 4.468 8.669 ( 0.000 -3.870 -0.103) 3.871 8.922 ( 0.000 3.134 0.356) 3.154 8.999 ( 0.000 7.870 -7.588) 10.932 9.266 ( 0.000 0.228 4.748) 4.753 9.396 ( 0.000 -3.040 -4.712) 5.608 9.898 ( 0.000 -4.363 0.004) 4.363 9.900 ( 0.000 -4.192 -0.012) 4.192 ======================= Grid point 99 (34/56) ======================= q-point: ( 0.14 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 9.247 16.758 15.281) 24.492 0.914 ( 15.778 11.793 16.227) 25.521 1.282 ( 4.838 9.986 -19.785) 22.684 1.328 ( 10.202 8.153 -19.640) 23.586 1.700 ( 23.256 27.001 24.853) 43.446 2.026 ( 1.608 2.594 10.941) 11.358 2.080 ( 6.260 2.730 7.716) 10.305 2.230 ( -2.437 1.073 -0.556) 2.720 2.335 ( 9.400 8.050 -12.051) 17.274 2.344 ( 2.595 8.974 -17.384) 19.734 2.537 ( -4.289 11.968 0.564) 12.726 2.570 ( -3.555 11.524 -2.180) 12.255 2.629 ( -1.601 9.518 -1.682) 9.798 2.687 ( -7.756 3.442 -2.794) 8.933 2.844 ( -2.815 1.924 1.721) 3.819 2.872 ( -2.112 3.266 -0.745) 3.960 3.054 ( 2.776 3.792 3.738) 6.005 3.217 ( 4.749 2.410 -9.007) 10.463 3.675 ( -1.889 -0.069 11.447) 11.602 3.780 ( -3.995 -1.565 3.759) 5.704 3.935 ( 0.112 -3.434 9.259) 9.876 4.150 ( 1.390 -5.575 -8.034) 9.877 4.423 ( -4.875 -5.748 1.449) 7.675 4.462 ( -3.979 -6.072 -1.257) 7.368 5.298 ( -4.161 -3.112 6.257) 8.134 5.456 ( -4.355 -8.128 -6.601) 11.341 5.486 ( -11.046 -2.757 1.487) 11.482 5.570 ( -10.596 -1.592 -4.374) 11.574 5.926 ( 1.845 -3.845 0.377) 4.282 5.949 ( 0.461 -3.410 -1.131) 3.622 6.145 ( -1.074 -0.021 4.164) 4.301 6.178 ( -2.576 5.303 0.824) 5.953 6.202 ( -4.322 8.292 -1.630) 9.492 6.261 ( -0.205 2.264 -5.881) 6.305 6.362 ( -0.043 0.759 1.557) 1.733 6.409 ( 1.327 -1.990 -1.564) 2.857 6.594 ( 0.523 5.741 4.965) 7.608 6.642 ( 7.707 -1.082 6.670) 10.249 6.740 ( -0.551 7.017 -6.244) 9.409 6.808 ( 4.343 -0.538 -5.173) 6.776 6.862 ( -1.054 -4.839 6.188) 7.926 6.923 ( 1.275 1.730 1.807) 2.808 6.979 ( 2.403 1.213 1.183) 2.940 7.051 ( -0.305 2.659 0.283) 2.691 7.095 ( -0.008 5.485 0.659) 5.525 7.164 ( -0.380 4.010 -5.298) 6.656 7.410 ( 1.574 2.010 0.294) 2.570 7.428 ( 3.667 0.449 -0.833) 3.787 7.453 ( 3.732 1.430 -0.137) 3.999 7.472 ( 4.279 2.780 -2.370) 5.627 7.925 ( -3.688 3.355 12.225) 13.203 8.183 ( -9.893 5.140 -10.639) 15.411 8.488 ( -11.444 0.125 1.778) 11.582 8.548 ( -8.735 3.943 -3.856) 10.331 8.788 ( -3.140 1.494 7.194) 7.991 8.934 ( -2.983 0.839 -5.570) 6.374 9.456 ( 11.126 -3.457 2.637) 11.945 9.537 ( 8.751 -2.827 -3.812) 9.955 9.897 ( 0.019 -4.406 0.604) 4.447 9.907 ( 0.009 -4.524 0.028) 4.524 ======================= Grid point 100 (35/56) ======================= q-point: ( 0.29 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 17.704 10.487 7.536) 21.913 1.288 ( 20.783 6.334 11.133) 24.413 1.438 ( 11.265 8.833 -15.506) 21.103 1.595 ( 15.622 6.573 -15.060) 22.673 2.042 ( 4.416 6.530 9.869) 12.631 2.113 ( -5.451 1.710 4.008) 6.979 2.203 ( 8.580 6.099 5.399) 11.830 2.259 ( 14.371 7.595 11.567) 19.950 2.308 ( -4.468 4.194 -1.443) 6.296 2.417 ( -5.545 9.059 0.019) 10.622 2.464 ( -7.004 10.355 -3.469) 12.974 2.498 ( 2.391 6.730 -5.773) 9.184 2.579 ( 2.993 8.810 0.617) 9.326 2.752 ( -3.741 3.415 1.126) 5.189 2.777 ( 3.935 5.682 -6.137) 9.243 2.849 ( 9.542 10.433 -10.781) 17.780 3.074 ( -1.783 0.088 3.689) 4.099 3.213 ( -4.779 0.714 -7.022) 8.524 3.661 ( -1.102 2.104 8.006) 8.351 3.730 ( -3.914 1.003 1.034) 4.171 3.910 ( -0.407 -1.675 11.564) 11.692 4.136 ( -3.961 -4.318 -8.077) 9.978 4.308 ( -5.332 -4.545 2.570) 7.463 4.365 ( -5.099 -4.631 -2.015) 7.177 5.228 ( -3.610 -1.342 2.992) 4.877 5.291 ( -6.519 0.384 3.587) 7.451 5.341 ( -9.232 -0.374 -3.890) 10.025 5.381 ( -5.310 -3.664 -6.912) 9.455 5.938 ( -0.531 -3.057 0.315) 3.118 5.958 ( 1.600 -3.253 -1.555) 3.944 6.077 ( -4.274 -1.471 4.202) 6.172 6.123 ( -2.263 2.991 0.574) 3.794 6.183 ( -1.703 4.960 -1.494) 5.453 6.207 ( -3.911 2.718 -1.262) 4.927 6.373 ( 1.297 0.853 0.181) 1.563 6.423 ( -0.121 -3.057 -2.670) 4.061 6.602 ( 0.827 3.686 3.813) 5.368 6.695 ( -2.092 5.669 -3.535) 7.000 6.750 ( 1.490 -2.924 7.007) 7.737 6.828 ( -0.026 -0.826 0.099) 0.833 6.883 ( 1.432 2.058 0.676) 2.596 6.950 ( 0.985 -2.231 -4.596) 5.203 7.049 ( 1.035 2.894 2.878) 4.211 7.062 ( -0.561 3.138 2.713) 4.186 7.134 ( 6.891 0.185 -1.949) 7.164 7.178 ( 3.715 2.411 -3.326) 5.539 7.447 ( 1.865 3.139 1.948) 4.138 7.497 ( 2.826 1.819 -1.159) 3.555 7.510 ( 1.822 4.291 0.189) 4.666 7.563 ( 4.165 4.282 -3.693) 7.023 7.830 ( -5.415 3.287 5.993) 8.720 7.934 ( -12.906 7.293 -3.881) 15.324 8.328 ( -4.371 0.053 3.024) 5.315 8.424 ( -4.409 2.364 -3.285) 5.985 8.781 ( 1.277 -1.473 3.993) 4.443 8.896 ( -1.560 -1.096 -4.999) 5.351 9.627 ( 6.736 -3.858 2.490) 8.152 9.683 ( 6.312 -3.299 -2.118) 7.430 9.884 ( -1.700 -4.691 1.430) 5.191 9.896 ( -0.982 -4.286 0.171) 4.400 ======================= Grid point 101 (36/56) ======================= q-point: ( 0.43 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 16.001 6.475 3.455) 17.604 1.637 ( 8.416 4.939 -5.612) 11.257 1.713 ( 18.211 5.978 4.548) 19.699 1.889 ( 11.754 6.961 -8.644) 16.165 1.946 ( -6.245 4.056 2.273) 7.786 2.036 ( -8.655 4.209 -3.424) 10.216 2.094 ( -11.050 2.483 2.042) 11.509 2.177 ( -7.482 3.631 -3.744) 9.120 2.336 ( -0.649 8.089 0.702) 8.146 2.381 ( -1.944 6.023 -1.559) 6.518 2.472 ( 7.308 6.287 7.097) 11.971 2.605 ( 4.566 6.632 -3.144) 8.644 2.621 ( -5.712 3.710 4.010) 7.904 2.714 ( -4.827 4.839 -3.106) 7.508 2.932 ( 24.084 9.086 11.549) 28.213 3.023 ( -0.426 1.156 2.234) 2.551 3.080 ( -3.487 0.490 -2.387) 4.254 3.258 ( 19.417 7.217 -14.058) 25.034 3.432 ( -19.600 5.419 8.301) 21.964 3.612 ( -11.953 2.819 -6.065) 13.697 3.956 ( 3.872 -0.432 7.337) 8.308 4.033 ( -4.291 -1.339 1.114) 4.631 4.256 ( -0.240 -4.438 -0.791) 4.514 4.286 ( -2.937 -4.223 -2.443) 5.694 5.158 ( -1.596 1.417 2.379) 3.196 5.191 ( -4.886 2.173 0.581) 5.379 5.258 ( 1.087 -1.478 -0.503) 1.902 5.304 ( -3.214 -2.544 -4.779) 6.296 5.946 ( 1.575 -3.644 2.174) 4.527 5.997 ( -2.627 -1.403 2.424) 3.840 6.004 ( 2.153 -4.089 -1.038) 4.736 6.077 ( -4.003 -1.470 -2.764) 5.081 6.122 ( -0.123 2.587 2.802) 3.816 6.158 ( -2.650 2.560 -0.437) 3.710 6.394 ( 0.747 3.979 -1.112) 4.198 6.409 ( -0.898 1.719 -1.942) 2.744 6.633 ( 1.951 2.442 1.446) 3.444 6.664 ( -1.191 2.851 -1.002) 3.248 6.767 ( 0.981 -2.948 1.166) 3.318 6.800 ( -2.212 -2.821 -1.529) 3.897 6.923 ( 2.710 4.648 1.968) 5.729 6.971 ( -0.487 5.765 -1.023) 5.875 7.010 ( -0.666 -0.570 0.226) 0.905 7.043 ( -2.246 2.224 -1.545) 3.518 7.268 ( 4.927 -1.014 2.048) 5.431 7.282 ( 3.759 -0.296 1.179) 3.951 7.483 ( 1.921 4.254 2.040) 5.094 7.513 ( -0.860 4.214 3.086) 5.294 7.553 ( 3.595 5.569 -3.399) 7.450 7.623 ( 0.784 7.785 -6.115) 9.931 7.717 ( -5.366 0.335 0.631) 5.413 7.746 ( -5.236 3.911 -1.668) 6.745 8.304 ( 1.201 -0.770 4.185) 4.422 8.351 ( -3.231 -0.052 1.284) 3.478 8.818 ( 2.235 -1.714 -0.666) 2.895 8.861 ( -2.038 -1.568 -3.701) 4.507 9.737 ( 4.743 -3.855 2.277) 6.523 9.780 ( 2.856 -3.667 -1.328) 4.834 9.838 ( -2.086 -4.446 1.952) 5.284 9.864 ( -2.354 -4.256 -0.357) 4.877 ======================= Grid point 105 (37/56) ======================= q-point: ( 0.00 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 0.000 22.545 9.292) 24.385 1.238 ( 0.000 22.579 10.502) 24.902 1.444 ( 0.000 15.482 -17.267) 23.191 1.523 ( 0.000 15.533 -14.341) 21.142 2.073 ( 0.000 16.189 10.503) 19.298 2.107 ( 0.000 7.288 8.127) 10.916 2.168 ( 0.000 21.988 15.013) 26.624 2.300 ( 0.000 7.708 3.677) 8.540 2.358 ( 0.000 4.120 -8.236) 9.208 2.627 ( 0.000 15.160 -12.528) 19.667 2.801 ( 0.000 6.157 -2.139) 6.518 2.820 ( 0.000 8.419 -4.587) 9.587 2.855 ( 0.000 6.545 -2.511) 7.010 2.894 ( 0.000 9.378 -0.106) 9.378 2.989 ( 0.000 13.428 0.742) 13.448 3.008 ( 0.000 20.076 0.222) 20.078 3.230 ( 0.000 8.904 -3.751) 9.662 3.246 ( 0.000 10.311 -4.160) 11.119 3.690 ( 0.000 -0.495 11.646) 11.657 3.784 ( 0.000 -3.628 11.168) 11.742 3.824 ( 0.000 -2.572 -0.224) 2.582 3.980 ( 0.000 -9.253 -6.717) 11.434 4.297 ( 0.000 -11.348 0.366) 11.354 4.321 ( 0.000 -11.433 -1.314) 11.509 5.308 ( 0.000 0.805 1.458) 1.666 5.348 ( 0.000 -4.667 -1.768) 4.991 5.576 ( 0.000 -3.303 0.754) 3.388 5.630 ( 0.000 -2.639 -4.344) 5.082 5.804 ( 0.000 -4.419 1.471) 4.657 5.821 ( 0.000 -4.745 0.658) 4.790 6.094 ( 0.000 -5.788 4.164) 7.130 6.227 ( 0.000 -2.356 -7.603) 7.960 6.233 ( 0.000 -0.681 3.651) 3.714 6.324 ( 0.000 -2.806 -4.530) 5.329 6.437 ( 0.000 3.068 0.433) 3.099 6.446 ( 0.000 2.308 0.410) 2.345 6.616 ( 0.000 8.206 5.850) 10.078 6.711 ( 0.000 -4.393 6.468) 7.819 6.764 ( 0.000 8.509 7.586) 11.399 6.817 ( 0.000 2.872 -1.975) 3.485 6.924 ( 0.000 -2.497 -5.391) 5.941 6.954 ( 0.000 10.225 -8.630) 13.380 7.023 ( 0.000 5.372 3.867) 6.619 7.192 ( 0.000 0.434 -8.900) 8.911 7.212 ( 0.000 5.955 2.933) 6.638 7.233 ( 0.000 8.080 0.823) 8.122 7.403 ( 0.000 2.702 2.334) 3.571 7.416 ( 0.000 2.775 0.913) 2.921 7.469 ( 0.000 3.601 -1.427) 3.873 7.478 ( 0.000 3.363 -1.663) 3.752 8.021 ( 0.000 2.920 12.475) 12.812 8.302 ( 0.000 0.948 -12.238) 12.275 8.531 ( 0.000 -5.360 2.581) 5.949 8.572 ( 0.000 -5.412 -0.335) 5.422 8.991 ( 0.000 3.420 3.842) 5.144 9.086 ( 0.000 1.921 -0.824) 2.090 9.270 ( 0.000 -0.024 -2.876) 2.876 9.325 ( 0.000 -3.848 -3.787) 5.399 9.780 ( 0.000 -7.492 0.351) 7.500 9.787 ( 0.000 -7.117 -0.142) 7.119 ======================= Grid point 106 (38/56) ======================= q-point: ( 0.14 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.233 ( 9.363 19.355 9.394) 23.464 1.264 ( 4.256 21.235 10.355) 24.005 1.527 ( 7.418 14.361 -15.821) 22.618 1.555 ( 4.439 14.468 -14.923) 21.254 2.113 ( 1.683 6.185 8.711) 10.815 2.162 ( 4.911 6.713 6.525) 10.572 2.241 ( 1.912 6.905 4.455) 8.437 2.327 ( 8.908 25.078 10.221) 28.508 2.400 ( 3.037 5.994 -4.397) 8.031 2.625 ( -1.122 9.587 -5.219) 10.973 2.761 ( -3.903 6.023 -1.485) 7.329 2.799 ( -4.290 9.712 0.930) 10.658 2.807 ( -3.270 7.200 -3.166) 8.518 2.911 ( 3.935 18.007 -10.006) 20.973 2.982 ( -2.680 17.729 1.093) 17.964 2.992 ( 0.702 11.961 -1.858) 12.125 3.164 ( -3.348 7.195 2.586) 8.346 3.293 ( 0.124 5.024 -8.304) 9.707 3.692 ( 0.950 1.629 9.471) 9.657 3.764 ( 0.379 0.995 5.668) 5.767 3.857 ( 1.057 -3.928 4.946) 6.404 4.000 ( 1.499 -9.310 -5.775) 11.058 4.267 ( -2.913 -9.916 0.984) 10.382 4.302 ( -2.188 -10.200 -1.565) 10.549 5.273 ( -3.104 0.419 0.944) 3.271 5.323 ( -2.632 -4.762 -3.171) 6.298 5.453 ( -7.583 -0.759 3.933) 8.576 5.549 ( -7.576 -0.263 -4.115) 8.626 5.851 ( 2.979 -3.607 0.469) 4.701 5.876 ( 2.465 -3.920 -1.387) 4.833 6.074 ( -2.325 -5.936 6.219) 8.906 6.195 ( -0.459 -1.668 -1.180) 2.094 6.266 ( -1.912 -2.186 -4.867) 5.668 6.283 ( -1.050 0.754 -2.763) 3.050 6.421 ( -1.621 3.885 0.974) 4.321 6.447 ( -0.733 4.404 -0.961) 4.567 6.639 ( 2.229 3.321 8.780) 9.648 6.730 ( 1.598 -4.376 9.580) 10.653 6.779 ( 0.082 7.444 5.286) 9.130 6.826 ( 3.484 1.221 -5.890) 6.952 6.911 ( -1.441 -3.255 -5.604) 6.639 6.923 ( -3.323 8.016 -7.530) 11.489 7.007 ( -0.067 4.769 2.827) 5.544 7.121 ( -1.246 4.246 -5.932) 7.401 7.231 ( -0.571 6.303 2.920) 6.970 7.276 ( 1.182 6.817 -0.983) 6.988 7.433 ( 4.294 1.166 2.983) 5.357 7.475 ( 1.869 3.719 0.694) 4.219 7.497 ( 5.004 2.969 -0.518) 5.841 7.540 ( 4.837 3.322 -4.071) 7.141 7.980 ( -3.943 2.290 11.562) 12.429 8.224 ( -7.618 -0.134 -9.883) 12.479 8.472 ( -6.930 -1.856 3.883) 8.158 8.563 ( -0.479 -1.590 -3.861) 4.203 8.845 ( -8.378 3.442 4.949) 10.321 8.973 ( -7.513 2.856 -5.629) 9.812 9.378 ( 8.974 -4.130 3.308) 10.417 9.468 ( 7.892 -4.060 -3.977) 9.725 9.777 ( -0.377 -7.608 0.753) 7.654 9.789 ( 0.012 -7.266 -0.222) 7.269 ======================= Grid point 107 (39/56) ======================= q-point: ( 0.29 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 12.177 16.089 7.205) 21.425 1.482 ( 15.131 12.982 8.490) 21.669 1.662 ( 8.563 13.393 -11.848) 19.826 1.760 ( 13.613 9.979 -13.967) 21.908 2.154 ( 1.726 6.167 4.880) 8.052 2.165 ( -4.439 4.046 2.827) 6.639 2.288 ( 3.264 4.487 6.069) 8.223 2.395 ( -3.486 4.831 -3.677) 7.001 2.522 ( 0.846 10.826 2.150) 11.070 2.584 ( -3.495 8.677 -2.153) 9.599 2.649 ( -4.863 7.826 0.663) 9.238 2.711 ( -2.268 9.304 -2.102) 9.805 2.835 ( 8.739 18.416 6.658) 21.445 2.910 ( -2.840 14.065 4.259) 14.968 2.927 ( -2.481 10.670 -1.066) 11.006 3.081 ( -0.835 1.966 0.050) 2.137 3.140 ( 6.447 14.962 -7.596) 17.976 3.252 ( -0.306 6.326 -8.936) 10.952 3.727 ( 1.074 4.648 5.754) 7.474 3.772 ( -2.886 3.550 1.383) 4.779 3.874 ( 3.119 -1.385 7.228) 7.993 4.016 ( -0.294 -7.805 -5.499) 9.552 4.193 ( -4.117 -6.670 1.963) 8.081 4.238 ( -3.914 -8.095 -1.636) 9.139 5.209 ( -2.912 -0.500 0.965) 3.108 5.257 ( -2.982 -2.863 -1.779) 4.501 5.344 ( -3.890 2.548 1.242) 4.813 5.394 ( -7.548 3.198 -1.778) 8.388 5.885 ( 0.020 -3.496 -0.286) 3.508 5.891 ( 0.566 -2.197 -0.934) 2.454 6.006 ( -3.594 -3.894 5.671) 7.762 6.133 ( -5.895 -2.593 -5.194) 8.274 6.245 ( -2.722 2.594 0.020) 3.760 6.262 ( -0.476 1.234 -1.050) 1.688 6.383 ( -0.072 0.866 2.713) 2.849 6.451 ( 1.487 4.099 -3.031) 5.310 6.653 ( 0.308 0.902 7.321) 7.383 6.746 ( -1.441 1.755 3.329) 4.030 6.806 ( -1.008 0.083 0.384) 1.082 6.826 ( -4.797 4.975 -5.636) 8.918 6.884 ( 5.274 -2.612 -0.871) 5.950 6.955 ( 4.480 3.826 -3.751) 6.984 7.061 ( 5.527 0.889 3.255) 6.475 7.160 ( 3.985 3.358 -5.162) 7.336 7.198 ( -2.143 7.803 4.439) 9.229 7.271 ( -1.352 6.577 -1.991) 7.003 7.510 ( 2.492 1.269 1.919) 3.391 7.532 ( 3.236 3.026 0.870) 4.515 7.581 ( 4.054 2.668 0.983) 4.952 7.641 ( 4.613 3.490 -4.550) 7.359 7.884 ( -5.448 2.156 6.391) 8.670 8.029 ( -11.174 1.461 -6.329) 12.925 8.340 ( -4.833 1.572 6.482) 8.236 8.494 ( -6.265 3.983 -6.017) 9.556 8.757 ( -0.421 -0.494 4.687) 4.732 8.880 ( -2.969 -0.179 -5.329) 6.103 9.530 ( 6.364 -5.741 3.185) 9.144 9.598 ( 5.550 -5.216 -2.525) 8.024 9.759 ( -1.548 -7.735 1.472) 8.024 9.781 ( -0.922 -7.224 -0.435) 7.296 ======================= Grid point 108 (40/56) ======================= q-point: ( 0.43 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 12.149 11.225 3.215) 16.850 1.776 ( 9.037 8.741 -1.182) 12.628 1.865 ( 13.668 9.568 2.070) 16.812 2.031 ( 8.142 6.604 -6.621) 12.399 2.058 ( 1.850 7.467 -2.018) 7.953 2.128 ( -5.359 4.961 -3.750) 8.209 2.193 ( -15.221 7.617 3.577) 17.393 2.278 ( -6.603 6.296 -2.609) 9.489 2.472 ( -1.240 5.978 0.791) 6.156 2.510 ( -2.433 6.455 -1.178) 6.998 2.643 ( 4.189 9.097 6.248) 11.805 2.718 ( -1.482 5.382 0.883) 5.652 2.815 ( -1.512 13.213 1.626) 13.398 2.850 ( -3.651 8.148 -1.787) 9.106 2.999 ( 1.442 0.956 1.741) 2.455 3.073 ( -4.990 1.435 -3.727) 6.392 3.248 ( 16.800 17.102 7.997) 25.272 3.460 ( 12.262 13.435 -9.675) 20.602 3.583 ( -11.905 9.423 5.117) 16.022 3.703 ( -7.381 6.689 -3.649) 10.608 3.954 ( 3.665 0.448 3.395) 5.016 3.999 ( -1.005 -2.362 -1.163) 2.818 4.139 ( -0.664 -6.762 1.482) 6.954 4.168 ( -2.970 -7.540 -0.876) 8.151 5.183 ( 0.746 0.612 2.234) 2.434 5.225 ( -1.665 -0.747 0.706) 1.956 5.268 ( -2.347 4.616 -1.651) 5.436 5.291 ( -2.960 2.953 -2.100) 4.679 5.880 ( 0.313 -2.963 1.600) 3.382 5.897 ( -0.800 -4.227 1.612) 4.594 5.972 ( 0.911 -2.134 -0.348) 2.346 6.029 ( -4.351 -2.861 -3.844) 6.473 6.187 ( -1.481 3.257 2.855) 4.577 6.208 ( -3.235 2.704 1.923) 4.635 6.445 ( 3.885 0.784 -1.655) 4.295 6.480 ( 0.558 3.369 -3.713) 5.044 6.672 ( 1.632 1.047 3.190) 3.733 6.710 ( -2.002 1.267 0.825) 2.509 6.749 ( -2.358 0.188 -3.840) 4.510 6.752 ( -2.536 0.225 -1.677) 3.048 7.010 ( 5.342 2.692 1.431) 6.151 7.034 ( 3.562 5.359 -0.709) 6.474 7.127 ( -2.282 7.435 1.976) 8.025 7.140 ( -1.393 6.939 0.394) 7.089 7.255 ( 2.933 0.918 1.373) 3.366 7.267 ( 2.303 -0.787 1.386) 2.801 7.542 ( 1.323 0.480 -0.189) 1.420 7.564 ( -0.119 1.755 -1.008) 2.028 7.657 ( 3.736 3.882 2.120) 5.790 7.712 ( 1.830 1.511 -0.550) 2.436 7.778 ( -3.883 5.542 -2.257) 7.133 7.840 ( -7.144 3.609 -4.671) 9.267 8.307 ( 1.282 1.777 5.566) 5.982 8.374 ( -5.217 2.888 0.520) 5.985 8.781 ( 2.166 -1.687 -0.517) 2.793 8.828 ( -2.517 -1.417 -3.863) 4.823 9.634 ( 4.501 -6.434 2.700) 8.304 9.684 ( 2.604 -5.855 -1.349) 6.548 9.717 ( -1.961 -7.627 1.729) 8.062 9.751 ( -2.213 -7.028 -0.953) 7.430 ======================= Grid point 112 (41/56) ======================= q-point: ( 0.00 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.567 ( 0.000 21.048 5.607) 21.782 1.659 ( 0.000 19.757 4.593) 20.284 1.781 ( 0.000 18.500 -11.081) 21.565 1.834 ( 0.000 15.752 -8.703) 17.996 2.236 ( 0.000 7.858 7.572) 10.913 2.273 ( 0.000 9.308 5.061) 10.595 2.338 ( 0.000 5.076 1.694) 5.351 2.439 ( 0.000 4.388 -7.467) 8.661 2.739 ( 0.000 1.725 2.005) 2.644 2.774 ( 0.000 10.827 -0.544) 10.841 2.874 ( 0.000 0.486 3.807) 3.838 2.965 ( 0.000 10.833 0.160) 10.834 2.985 ( 0.000 15.646 2.850) 15.904 3.155 ( 0.000 11.755 -4.148) 12.465 3.382 ( 0.000 10.929 -3.128) 11.368 3.383 ( 0.000 19.585 2.348) 19.725 3.468 ( 0.000 12.374 -5.000) 13.346 3.474 ( 0.000 20.015 -2.293) 20.146 3.613 ( 0.000 -2.186 3.661) 4.264 3.716 ( 0.000 -11.305 -3.968) 11.981 3.869 ( 0.000 1.608 4.099) 4.403 3.885 ( 0.000 12.895 4.700) 13.725 4.043 ( 0.000 -14.213 -0.432) 14.219 4.070 ( 0.000 -13.056 -1.444) 13.136 5.300 ( 0.000 -0.693 1.278) 1.454 5.351 ( 0.000 2.737 -3.297) 4.285 5.528 ( 0.000 -1.306 2.231) 2.585 5.582 ( 0.000 -2.345 -2.905) 3.733 5.740 ( 0.000 -1.924 1.084) 2.209 5.753 ( 0.000 -2.071 0.321) 2.096 5.967 ( 0.000 -5.932 6.120) 8.524 6.141 ( 0.000 -5.701 -9.207) 10.829 6.250 ( 0.000 2.171 1.628) 2.713 6.293 ( 0.000 -0.274 -2.249) 2.266 6.471 ( 0.000 0.381 1.144) 1.206 6.472 ( 0.000 0.565 1.582) 1.680 6.597 ( 0.000 -5.991 8.248) 10.194 6.730 ( 0.000 1.105 -2.086) 2.360 6.854 ( 0.000 1.630 3.929) 4.254 6.868 ( 0.000 -0.443 -2.185) 2.230 6.951 ( 0.000 7.586 1.334) 7.702 7.106 ( 0.000 1.924 -8.658) 8.869 7.136 ( 0.000 5.844 0.806) 5.899 7.177 ( 0.000 0.798 -1.348) 1.566 7.315 ( 0.000 4.416 2.294) 4.976 7.374 ( 0.000 5.554 -3.361) 6.492 7.487 ( 0.000 5.206 1.046) 5.311 7.490 ( 0.000 4.393 1.793) 4.745 7.527 ( 0.000 1.870 -1.033) 2.136 7.541 ( 0.000 3.693 -1.599) 4.024 8.075 ( 0.000 2.341 10.039) 10.309 8.287 ( 0.000 -3.273 -8.318) 8.938 8.447 ( 0.000 -2.424 2.836) 3.731 8.502 ( 0.000 -0.721 -1.619) 1.772 9.044 ( 0.000 2.008 4.525) 4.951 9.107 ( 0.000 0.703 1.224) 1.411 9.258 ( 0.000 -1.817 -3.585) 4.019 9.259 ( 0.000 -2.167 -3.188) 3.854 9.619 ( 0.000 -8.661 0.740) 8.693 9.634 ( 0.000 -8.254 -0.462) 8.267 ======================= Grid point 113 (42/56) ======================= q-point: ( 0.14 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 5.055 19.374 5.329) 20.719 1.664 ( 1.545 19.005 5.520) 19.850 1.831 ( 5.099 16.455 -10.958) 20.417 1.852 ( 2.186 15.248 -8.834) 17.757 2.255 ( 1.837 8.073 6.255) 10.377 2.301 ( 1.071 7.401 2.101) 7.768 2.334 ( 0.937 5.765 4.876) 7.608 2.464 ( 1.912 4.111 -6.778) 8.154 2.716 ( -2.028 3.266 2.104) 4.383 2.775 ( -0.538 6.454 -2.630) 6.990 2.829 ( -4.117 1.228 3.358) 5.453 2.920 ( -4.435 3.995 -3.651) 6.998 3.066 ( 7.775 23.901 7.079) 26.111 3.155 ( -1.637 4.490 2.144) 5.239 3.296 ( -7.081 14.270 0.107) 15.930 3.331 ( -7.058 9.811 -3.025) 12.459 3.416 ( -2.267 14.307 -0.273) 14.488 3.478 ( 2.498 22.164 -7.468) 23.522 3.682 ( 5.169 -2.945 1.530) 6.143 3.760 ( 3.895 -7.301 -3.824) 9.116 3.876 ( 0.754 6.538 4.692) 8.083 3.908 ( 1.566 8.971 3.069) 9.610 4.055 ( 1.115 -11.012 0.283) 11.072 4.081 ( 0.654 -11.357 -0.976) 11.418 5.262 ( -3.710 -1.495 1.052) 4.136 5.305 ( -3.208 2.328 -2.850) 4.882 5.467 ( -3.055 2.288 4.254) 5.715 5.563 ( -3.522 1.545 -4.130) 5.643 5.791 ( 4.524 -2.557 0.322) 5.207 5.806 ( 2.905 -2.947 -0.603) 4.182 5.961 ( -0.044 -5.060 6.388) 8.149 6.123 ( -2.432 -5.174 -7.587) 9.500 6.247 ( -0.398 0.899 1.014) 1.412 6.292 ( 0.257 0.598 -2.698) 2.775 6.477 ( -0.474 1.400 1.705) 2.257 6.499 ( 1.667 0.853 -0.079) 1.875 6.620 ( 2.288 -5.449 9.280) 11.002 6.713 ( -1.496 2.498 5.012) 5.796 6.811 ( -3.957 -3.800 -4.220) 6.921 6.857 ( 2.567 0.829 -2.502) 3.680 6.939 ( -1.465 6.799 1.097) 7.041 7.034 ( -6.070 2.462 -6.458) 9.198 7.123 ( -0.560 6.238 1.293) 6.395 7.208 ( 1.689 3.396 -5.261) 6.486 7.323 ( 1.159 4.040 4.043) 5.832 7.393 ( 1.528 4.380 -1.929) 5.024 7.484 ( 1.127 3.151 4.362) 5.497 7.538 ( 2.621 3.220 0.794) 4.227 7.558 ( 1.678 2.343 -0.473) 2.920 7.594 ( 5.569 2.959 -5.067) 8.090 8.021 ( -4.880 2.042 8.700) 10.182 8.198 ( -7.568 -2.280 -7.060) 10.598 8.439 ( -1.677 -0.559 4.919) 5.227 8.538 ( 2.671 -0.320 -3.697) 4.572 8.910 ( -8.378 3.202 4.483) 10.027 9.024 ( -7.865 2.121 -4.777) 9.444 9.304 ( 6.365 -3.363 3.093) 7.835 9.385 ( 6.075 -4.297 -3.566) 8.251 9.614 ( -0.510 -8.674 1.010) 8.747 9.634 ( -0.066 -8.328 -0.615) 8.351 ======================= Grid point 114 (43/56) ======================= q-point: ( 0.29 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.743 ( 7.901 15.156 5.614) 17.990 1.765 ( 8.410 15.306 4.107) 17.940 1.932 ( 6.094 13.611 -7.462) 16.676 1.976 ( 9.394 12.011 -9.797) 18.124 2.264 ( -3.758 5.841 2.490) 7.379 2.294 ( 1.097 7.829 1.640) 8.074 2.390 ( 2.857 5.707 3.825) 7.441 2.481 ( -1.406 4.193 -3.434) 5.599 2.659 ( -4.423 4.756 1.420) 6.648 2.718 ( -6.071 4.085 -3.519) 8.120 2.749 ( -1.532 3.864 5.306) 6.740 2.852 ( -1.969 5.727 -1.280) 6.190 3.039 ( -6.677 0.574 3.875) 7.742 3.117 ( -9.692 1.408 -1.750) 9.949 3.180 ( -6.659 10.926 -0.307) 12.799 3.237 ( 2.673 15.318 -1.131) 15.590 3.420 ( 5.739 21.502 5.472) 22.917 3.598 ( 8.482 21.470 -9.496) 24.961 3.772 ( 3.455 -3.349 2.189) 5.286 3.849 ( 4.037 -4.399 -3.426) 6.884 3.889 ( 0.583 8.243 3.954) 9.161 3.934 ( 1.337 7.568 0.911) 7.739 4.072 ( -0.093 -5.796 0.496) 5.818 4.076 ( -1.226 -6.291 0.323) 6.418 5.196 ( -2.025 -0.311 2.201) 3.007 5.257 ( -1.577 2.577 -3.081) 4.315 5.418 ( -2.253 4.740 3.149) 6.120 5.480 ( -4.441 5.481 -2.075) 7.353 5.827 ( 0.362 -1.935 1.001) 2.208 5.857 ( 1.582 -1.374 -1.566) 2.616 5.958 ( -1.424 -1.334 3.412) 3.931 6.059 ( -3.691 -4.292 -5.243) 7.716 6.255 ( 1.953 -0.984 0.568) 2.260 6.282 ( -1.985 1.126 -1.799) 2.906 6.406 ( -5.080 0.649 6.117) 7.978 6.520 ( 0.354 2.354 -3.544) 4.269 6.649 ( 1.645 -0.885 3.178) 3.686 6.728 ( -1.931 -3.404 -1.114) 4.069 6.779 ( 3.777 -1.106 3.567) 5.312 6.905 ( -5.978 2.725 -3.850) 7.615 6.921 ( 1.101 4.198 1.606) 4.628 6.980 ( 8.330 -0.435 -3.028) 8.874 7.132 ( 1.865 5.264 2.112) 5.970 7.241 ( 2.128 3.998 -5.854) 7.401 7.328 ( -1.574 4.725 3.993) 6.384 7.401 ( -1.621 5.400 -2.280) 6.081 7.511 ( 1.276 -0.823 3.600) 3.907 7.581 ( 0.945 0.672 -2.027) 2.335 7.613 ( 4.333 1.917 3.315) 5.782 7.698 ( 4.493 2.519 -4.608) 6.911 7.918 ( -4.784 1.769 4.691) 6.930 8.026 ( -9.347 -0.483 -5.128) 10.672 8.392 ( -2.253 3.701 7.487) 8.650 8.555 ( -2.203 2.217 -6.677) 7.373 8.775 ( -4.055 2.283 5.307) 7.059 8.895 ( -4.994 1.611 -4.974) 7.230 9.416 ( 4.904 -5.680 3.185) 8.153 9.486 ( 4.314 -6.083 -2.682) 7.925 9.597 ( -1.364 -8.542 1.560) 8.790 9.627 ( -0.761 -8.281 -0.968) 8.372 ======================= Grid point 115 (44/56) ======================= q-point: ( 0.43 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 8.206 12.060 2.218) 14.754 1.956 ( 8.495 9.235 1.092) 12.595 2.071 ( 7.142 10.885 0.174) 13.020 2.160 ( 4.362 6.788 -4.303) 9.145 2.194 ( 0.882 6.370 -0.273) 6.437 2.262 ( -1.697 8.233 -5.831) 10.231 2.341 ( -10.881 6.856 3.052) 13.218 2.407 ( -4.715 6.529 -1.721) 8.235 2.584 ( -0.364 5.774 1.552) 5.990 2.637 ( -1.174 6.579 -1.716) 6.900 2.766 ( -1.450 2.765 3.474) 4.671 2.799 ( -0.534 3.671 2.030) 4.229 2.914 ( -3.038 -0.087 4.372) 5.325 2.991 ( -5.736 1.698 6.765) 9.030 3.108 ( 1.923 9.558 -7.478) 12.288 3.192 ( -4.789 9.452 -7.133) 12.773 3.612 ( 10.371 18.455 6.271) 22.078 3.755 ( 2.303 8.865 -1.237) 9.242 3.775 ( 0.641 15.666 -1.044) 15.714 3.869 ( -2.610 7.758 -4.020) 9.119 3.923 ( 3.510 -1.856 3.292) 5.157 3.973 ( 0.893 0.371 -0.412) 1.051 4.032 ( -1.355 -3.197 1.337) 3.721 4.056 ( -1.773 -0.697 -0.597) 1.996 5.195 ( 1.700 1.311 2.259) 3.116 5.234 ( -1.450 2.137 -0.639) 2.660 5.381 ( -0.831 6.662 0.080) 6.714 5.405 ( -2.931 7.463 -1.482) 8.154 5.837 ( 0.921 -0.631 1.321) 1.729 5.863 ( -1.234 0.167 -0.744) 1.451 5.935 ( 0.747 -1.322 1.336) 2.023 5.983 ( -3.602 -1.835 -2.584) 4.798 6.233 ( -1.508 1.319 1.975) 2.814 6.248 ( -2.776 1.131 2.073) 3.644 6.412 ( 5.267 -3.549 -0.018) 6.351 6.503 ( -2.812 -1.305 -6.310) 7.030 6.692 ( 1.957 0.830 1.570) 2.642 6.701 ( 0.016 0.434 0.869) 0.971 6.788 ( -1.693 2.563 -1.703) 3.512 6.798 ( -3.813 3.111 -2.396) 5.473 7.041 ( 8.423 0.343 6.465) 10.624 7.133 ( 3.923 2.845 -1.490) 5.070 7.190 ( 3.712 1.276 3.720) 5.408 7.255 ( -1.400 1.636 3.398) 4.022 7.295 ( -0.286 4.580 -3.208) 5.599 7.326 ( -5.184 4.285 -2.474) 7.166 7.529 ( 1.442 -1.345 -0.564) 2.052 7.574 ( -1.944 -0.948 -3.341) 3.980 7.698 ( 4.060 1.812 2.864) 5.289 7.752 ( 0.192 2.711 -1.490) 3.099 7.855 ( -1.711 2.314 -0.333) 2.897 7.873 ( -4.699 0.980 -1.712) 5.096 8.383 ( 1.767 5.608 4.983) 7.707 8.460 ( -5.637 5.396 -1.189) 7.894 8.764 ( 1.801 0.071 0.570) 1.891 8.817 ( -3.311 0.284 -3.359) 4.725 9.498 ( 3.600 -7.247 2.741) 8.543 9.552 ( 0.685 -8.577 -0.554) 8.622 9.563 ( -0.286 -6.749 0.618) 6.784 9.603 ( -1.764 -7.860 -1.466) 8.188 ======================= Grid point 119 (45/56) ======================= q-point: ( 0.00 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 0.000 16.515 3.137) 16.810 1.991 ( 0.000 14.201 0.277) 14.204 2.122 ( 0.000 13.685 -3.127) 14.038 2.139 ( 0.000 17.400 -6.283) 18.499 2.395 ( 0.000 8.023 4.388) 9.144 2.445 ( 0.000 5.849 2.281) 6.278 2.448 ( 0.000 7.992 0.214) 7.995 2.531 ( 0.000 4.906 -5.392) 7.290 2.751 ( 0.000 -0.555 0.971) 1.118 2.811 ( 0.000 -1.195 -3.468) 3.668 2.883 ( 0.000 1.016 7.421) 7.490 3.019 ( 0.000 2.067 -4.479) 4.933 3.168 ( 0.000 -5.740 11.060) 12.461 3.394 ( 0.000 3.763 -7.873) 8.726 3.461 ( 0.000 -4.010 0.100) 4.011 3.465 ( 0.000 -8.388 -0.183) 8.391 3.652 ( 0.000 12.102 -2.068) 12.277 3.668 ( 0.000 1.794 -2.666) 3.213 3.706 ( 0.000 -4.293 6.465) 7.761 3.791 ( 0.000 2.648 -0.423) 2.682 3.829 ( 0.000 10.284 1.232) 10.358 3.912 ( 0.000 13.813 -5.627) 14.915 4.129 ( 0.000 17.836 6.426) 18.958 4.234 ( 0.000 21.052 -2.922) 21.254 5.306 ( 0.000 0.912 3.584) 3.698 5.380 ( 0.000 0.053 -2.475) 2.476 5.537 ( 0.000 1.925 -1.089) 2.212 5.544 ( 0.000 -1.264 -1.601) 2.040 5.733 ( 0.000 -0.317 0.676) 0.747 5.735 ( 0.000 1.436 0.497) 1.519 5.892 ( 0.000 -1.339 5.028) 5.203 6.037 ( 0.000 -4.501 -7.766) 8.976 6.300 ( 0.000 0.761 0.529) 0.927 6.309 ( 0.000 3.686 -0.400) 3.708 6.463 ( 0.000 -1.267 1.254) 1.783 6.467 ( 0.000 -0.808 2.760) 2.876 6.485 ( 0.000 -5.467 5.830) 7.992 6.660 ( 0.000 -5.738 -8.132) 9.953 6.867 ( 0.000 0.106 3.546) 3.547 6.902 ( 0.000 1.245 1.415) 1.885 7.063 ( 0.000 3.938 -1.937) 4.389 7.081 ( 0.000 -1.243 -2.929) 3.182 7.197 ( 0.000 -0.652 1.394) 1.539 7.218 ( 0.000 1.756 0.643) 1.870 7.377 ( 0.000 1.874 1.060) 2.153 7.416 ( 0.000 -0.494 -1.512) 1.590 7.564 ( 0.000 2.987 0.701) 3.068 7.579 ( 0.000 3.652 1.467) 3.936 7.602 ( 0.000 3.168 -2.257) 3.890 7.608 ( 0.000 5.303 -1.666) 5.559 8.109 ( 0.000 1.603 3.884) 4.201 8.203 ( 0.000 -3.950 -4.024) 5.639 8.450 ( 0.000 2.230 4.119) 4.684 8.527 ( 0.000 2.152 -2.300) 3.150 9.070 ( 0.000 0.731 3.499) 3.574 9.122 ( 0.000 0.757 -0.015) 0.757 9.219 ( 0.000 -1.327 -1.331) 1.879 9.227 ( 0.000 -1.935 -2.740) 3.354 9.456 ( 0.000 -7.749 1.015) 7.815 9.477 ( 0.000 -7.537 -0.760) 7.576 ======================= Grid point 120 (46/56) ======================= q-point: ( 0.14 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 2.007 15.135 2.345) 15.446 1.985 ( 0.193 13.710 1.539) 13.797 2.124 ( 0.794 13.253 -2.921) 13.594 2.158 ( 2.057 15.724 -6.292) 17.060 2.411 ( 0.712 6.792 2.363) 7.226 2.433 ( -0.413 7.064 2.321) 7.447 2.467 ( 1.388 6.703 0.765) 6.888 2.548 ( 1.344 4.452 -4.833) 6.707 2.744 ( -0.382 -0.158 1.991) 2.033 2.800 ( -2.068 -1.272 -0.566) 2.493 2.865 ( -1.002 2.535 3.752) 4.637 2.976 ( -3.433 1.841 -4.387) 5.867 3.130 ( -4.062 -3.604 9.497) 10.940 3.307 ( -8.623 -2.222 -4.572) 10.010 3.407 ( -6.732 -6.600 0.895) 9.470 3.468 ( -0.801 1.187 -5.264) 5.455 3.594 ( -0.788 -2.239 3.587) 4.301 3.693 ( 3.375 -1.438 -4.956) 6.166 3.736 ( 4.078 14.509 5.956) 16.205 3.849 ( 5.077 11.597 -2.623) 12.929 3.926 ( 6.418 5.349 1.526) 8.493 3.973 ( 4.082 6.021 -3.197) 7.946 4.129 ( 0.294 17.519 5.445) 18.348 4.225 ( -0.891 20.226 -2.831) 20.442 5.255 ( -3.396 0.692 4.292) 5.517 5.358 ( -1.675 2.891 -4.291) 5.438 5.531 ( -0.442 3.602 1.902) 4.097 5.596 ( 2.274 1.225 -4.021) 4.779 5.756 ( 3.642 -0.412 1.439) 3.937 5.769 ( 2.297 -1.122 0.010) 2.556 5.895 ( 0.460 -1.376 4.624) 4.846 6.025 ( -1.334 -4.381 -6.798) 8.197 6.290 ( -1.884 3.217 0.653) 3.784 6.310 ( 0.612 1.233 -1.148) 1.793 6.468 ( -1.131 -3.211 3.296) 4.738 6.487 ( 2.622 -1.203 1.726) 3.362 6.534 ( 4.723 -3.010 5.290) 7.704 6.667 ( -0.107 -5.220 -5.101) 7.299 6.796 ( -5.058 0.974 3.281) 6.107 6.875 ( -0.238 0.372 -2.665) 2.701 7.037 ( -3.200 2.802 -1.551) 4.527 7.057 ( -3.068 1.367 -3.309) 4.715 7.211 ( 0.336 1.596 1.026) 1.927 7.222 ( 2.314 -1.116 1.010) 2.760 7.389 ( -0.097 1.624 2.192) 2.730 7.433 ( 1.758 -0.118 -1.539) 2.340 7.530 ( -2.252 2.198 2.289) 3.891 7.587 ( -0.345 1.326 -1.113) 1.766 7.616 ( 2.388 3.985 0.379) 4.661 7.656 ( 3.457 2.918 -3.360) 5.636 8.068 ( -3.728 3.097 3.482) 5.968 8.151 ( -4.733 -1.815 -3.826) 6.351 8.465 ( 0.964 2.828 4.709) 5.577 8.552 ( 2.240 1.378 -2.722) 3.785 8.967 ( -7.175 2.603 3.685) 8.476 9.056 ( -6.315 1.221 -3.638) 7.390 9.248 ( 3.755 -2.342 1.983) 4.849 9.303 ( 3.848 -4.022 -2.529) 6.114 9.452 ( -0.420 -7.689 1.177) 7.790 9.476 ( -0.142 -7.610 -0.864) 7.660 ======================= Grid point 121 (47/56) ======================= q-point: ( 0.29 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( 3.310 10.807 2.998) 11.694 2.037 ( 4.116 11.509 0.304) 12.227 2.173 ( 4.423 11.443 -1.683) 12.383 2.222 ( 4.396 12.620 -5.435) 14.427 2.377 ( -3.307 5.399 2.047) 6.654 2.437 ( -1.454 5.812 -3.130) 6.759 2.501 ( 2.593 5.734 2.616) 6.815 2.558 ( -1.523 3.524 -1.997) 4.327 2.728 ( -3.378 1.902 1.699) 4.233 2.741 ( -1.322 -0.340 1.177) 1.803 2.830 ( -1.412 4.309 4.191) 6.175 2.948 ( -0.836 4.153 -2.394) 4.866 3.021 ( -5.016 -1.409 3.553) 6.306 3.097 ( -11.582 -1.706 -2.925) 12.067 3.251 ( -7.165 -3.948 1.808) 8.378 3.410 ( -4.836 -0.423 -10.103) 11.209 3.647 ( 4.923 -3.900 7.681) 9.922 3.793 ( 5.250 -2.209 -4.805) 7.452 3.836 ( 5.526 15.214 6.937) 17.610 3.973 ( 6.856 13.095 -1.845) 14.896 3.989 ( -0.018 5.392 1.385) 5.567 4.053 ( 4.144 4.420 -1.833) 6.330 4.149 ( 1.330 15.396 1.740) 15.551 4.202 ( -1.337 17.962 -2.284) 18.156 5.217 ( -0.106 2.532 4.480) 5.147 5.331 ( -0.989 4.638 -5.308) 7.118 5.520 ( -0.687 5.450 3.604) 6.570 5.597 ( -1.423 6.075 -3.027) 6.935 5.813 ( 2.273 0.164 1.201) 2.576 5.840 ( 3.111 -0.494 -1.167) 3.359 5.927 ( 2.760 -2.353 1.739) 4.022 5.984 ( -2.612 -2.851 -3.129) 4.974 6.249 ( -1.471 0.784 1.776) 2.436 6.301 ( -1.920 1.071 -2.910) 3.647 6.392 ( -5.958 -2.077 6.242) 8.875 6.524 ( -1.242 -2.160 -4.089) 4.789 6.625 ( 3.476 -1.658 1.768) 4.238 6.668 ( 2.674 -1.783 -1.806) 3.686 6.770 ( 3.566 -0.079 6.853) 7.726 6.926 ( 0.220 -0.479 -5.387) 5.413 6.981 ( 1.645 1.679 -0.013) 2.350 6.998 ( -1.099 2.814 -0.895) 3.151 7.212 ( 0.914 2.084 1.039) 2.501 7.274 ( 1.211 -1.190 -3.024) 3.468 7.367 ( -1.948 -0.572 3.777) 4.288 7.443 ( -2.368 -0.983 -2.638) 3.678 7.485 ( -1.268 -1.265 3.656) 4.071 7.564 ( -2.008 -1.334 -2.681) 3.606 7.682 ( 4.378 4.278 1.531) 6.309 7.739 ( 4.758 2.091 -3.623) 6.335 7.984 ( -4.403 5.150 2.621) 7.265 8.036 ( -6.628 1.739 -2.311) 7.232 8.478 ( 0.539 4.728 5.343) 7.155 8.592 ( 1.139 1.785 -4.618) 5.080 8.831 ( -5.886 3.107 4.706) 8.152 8.931 ( -5.902 1.835 -3.914) 7.316 9.314 ( 2.831 -4.716 2.076) 5.879 9.365 ( 2.401 -6.184 -2.243) 7.003 9.440 ( -0.664 -7.211 1.466) 7.388 9.470 ( -0.533 -7.573 -1.057) 7.665 ======================= Grid point 122 (48/56) ======================= q-point: ( 0.43 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 6.912 6.417 2.107) 9.664 2.129 ( 4.718 8.353 0.244) 9.596 2.257 ( 0.223 7.009 0.012) 7.013 2.284 ( -2.511 5.793 -1.642) 6.523 2.327 ( 3.159 7.306 0.782) 7.998 2.401 ( 2.047 5.036 -4.309) 6.937 2.456 ( -7.357 5.592 1.034) 9.298 2.510 ( -4.481 3.584 -2.366) 6.207 2.699 ( 2.505 5.872 1.857) 6.649 2.746 ( 3.733 4.368 -1.966) 6.073 2.826 ( -7.607 5.029 2.426) 9.436 2.867 ( -3.601 3.216 1.085) 4.948 2.904 ( 0.294 0.136 5.875) 5.883 2.996 ( -3.600 -0.786 4.908) 6.138 3.193 ( 2.637 -1.561 -7.321) 7.936 3.297 ( -6.286 -0.844 -10.952) 12.657 3.753 ( 5.388 -1.443 8.494) 10.162 3.834 ( -1.901 2.491 5.628) 6.442 3.930 ( 3.974 1.789 -0.651) 4.406 3.979 ( -0.875 5.059 -0.053) 5.134 4.091 ( 4.510 12.228 -1.428) 13.112 4.117 ( 2.431 9.132 -1.987) 9.657 4.156 ( -0.782 15.440 -0.470) 15.467 4.173 ( -1.734 15.577 -1.540) 15.749 5.249 ( 2.943 4.265 3.000) 5.988 5.306 ( -2.155 5.020 -1.439) 5.649 5.516 ( 0.889 6.905 0.829) 7.011 5.556 ( -2.547 7.571 -2.155) 8.274 5.859 ( 2.462 2.494 1.355) 3.757 5.886 ( 1.754 1.287 -0.872) 2.344 5.925 ( -1.874 0.491 0.885) 2.129 5.949 ( -1.791 -1.718 -1.132) 2.727 6.239 ( -0.923 -0.685 0.820) 1.412 6.251 ( -2.411 -0.556 0.851) 2.617 6.336 ( 2.973 -3.719 1.660) 5.043 6.440 ( -5.796 -4.577 -5.776) 9.376 6.710 ( 4.553 1.344 1.208) 4.899 6.734 ( 2.511 2.319 -0.745) 3.499 6.826 ( 0.089 1.279 0.835) 1.529 6.857 ( -4.079 2.654 -1.829) 5.199 7.032 ( 6.928 -0.788 6.816) 9.751 7.133 ( 7.365 -1.202 -1.705) 7.655 7.197 ( -4.814 -1.855 6.584) 8.365 7.278 ( 1.462 0.801 -0.461) 1.729 7.319 ( -4.081 -2.086 -1.797) 4.923 7.365 ( -2.951 -0.636 -6.468) 7.137 7.482 ( 0.650 -3.618 -0.032) 3.676 7.517 ( -2.395 -4.196 -3.148) 5.766 7.778 ( 5.025 5.521 2.012) 7.732 7.820 ( 2.766 4.205 -1.709) 5.315 7.909 ( -3.136 4.195 1.025) 5.337 7.912 ( -5.184 3.420 0.475) 6.229 8.502 ( 2.306 6.130 3.201) 7.290 8.566 ( -3.513 5.174 -2.128) 6.606 8.779 ( 0.841 1.196 2.088) 2.548 8.833 ( -4.081 1.101 -2.334) 4.828 9.361 ( 1.993 -6.633 1.519) 7.090 9.387 ( -0.392 -7.846 -0.373) 7.865 9.436 ( 0.606 -6.246 0.164) 6.278 9.455 ( -0.969 -7.073 -1.046) 7.215 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 0.000 10.790 0.627) 10.809 2.217 ( 0.000 9.346 -0.379) 9.354 2.370 ( 0.000 11.514 0.733) 11.537 2.435 ( 0.000 12.257 -4.962) 13.223 2.512 ( 0.000 3.858 2.082) 4.384 2.559 ( 0.000 2.886 -2.936) 4.117 2.574 ( 0.000 6.745 1.784) 6.977 2.629 ( 0.000 5.122 -2.916) 5.894 2.725 ( 0.000 -1.645 1.562) 2.268 2.763 ( 0.000 -3.520 -1.668) 3.895 2.919 ( 0.000 2.269 6.719) 7.092 3.032 ( 0.000 -6.661 10.486) 12.423 3.047 ( 0.000 0.252 -5.054) 5.061 3.209 ( 0.000 -9.424 -2.831) 9.840 3.403 ( 0.000 -2.925 -1.135) 3.138 3.410 ( 0.000 -14.032 1.195) 14.083 3.444 ( 0.000 -1.710 -5.571) 5.827 3.453 ( 0.000 -11.158 -1.287) 11.232 3.998 ( 0.000 11.627 7.919) 14.067 4.029 ( 0.000 10.364 2.233) 10.602 4.085 ( 0.000 13.572 -2.542) 13.808 4.153 ( 0.000 10.674 -5.618) 12.062 4.512 ( 0.000 18.478 4.772) 19.084 4.611 ( 0.000 15.952 -3.568) 16.346 5.324 ( 0.000 0.753 5.422) 5.474 5.369 ( 0.000 -0.879 1.784) 1.988 5.540 ( 0.000 0.792 -3.659) 3.743 5.571 ( 0.000 1.091 -5.917) 6.017 5.733 ( 0.000 0.285 1.984) 2.004 5.775 ( 0.000 1.478 -2.040) 2.519 5.911 ( 0.000 2.737 3.649) 4.562 5.984 ( 0.000 -0.334 -2.654) 2.675 6.308 ( 0.000 -0.730 4.537) 4.596 6.379 ( 0.000 2.870 -2.066) 3.536 6.395 ( 0.000 -2.756 0.783) 2.865 6.418 ( 0.000 -3.222 -0.420) 3.249 6.455 ( 0.000 -0.113 2.911) 2.913 6.551 ( 0.000 -4.877 -5.878) 7.638 6.867 ( 0.000 0.010 1.857) 1.857 6.890 ( 0.000 -1.604 0.867) 1.823 7.088 ( 0.000 1.380 -0.158) 1.389 7.107 ( 0.000 0.667 -1.851) 1.967 7.159 ( 0.000 -2.500 2.933) 3.854 7.210 ( 0.000 -1.746 -0.392) 1.789 7.388 ( 0.000 -1.826 -0.334) 1.856 7.388 ( 0.000 -0.609 -0.801) 1.006 7.617 ( 0.000 2.204 1.647) 2.751 7.636 ( 0.000 1.073 -0.012) 1.073 7.641 ( 0.000 2.622 0.873) 2.764 7.689 ( 0.000 2.245 -3.007) 3.752 8.150 ( 0.000 2.391 -0.545) 2.452 8.163 ( 0.000 -0.124 -1.415) 1.421 8.504 ( 0.000 2.686 3.605) 4.495 8.560 ( 0.000 1.046 -1.275) 1.649 9.078 ( 0.000 0.264 2.230) 2.246 9.128 ( 0.000 -0.481 -1.636) 1.705 9.195 ( 0.000 -0.824 -0.284) 0.872 9.203 ( 0.000 -0.346 -0.717) 0.796 9.328 ( 0.000 -5.150 0.943) 5.235 9.349 ( 0.000 -5.422 -0.825) 5.484 ======================= Grid point 127 (50/56) ======================= q-point: ( 0.14 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( -1.485 9.203 0.427) 9.332 2.204 ( -0.452 9.135 -0.151) 9.148 2.366 ( 0.087 11.288 1.140) 11.346 2.427 ( -0.222 11.138 -3.740) 11.751 2.506 ( -1.141 3.342 0.918) 3.649 2.545 ( -1.539 1.835 -2.776) 3.666 2.584 ( 0.839 5.988 1.389) 6.204 2.633 ( 0.049 3.850 -2.593) 4.642 2.719 ( -0.431 -1.351 2.020) 2.468 2.758 ( -0.467 -2.972 -1.188) 3.235 2.921 ( 0.281 2.944 4.317) 5.232 2.975 ( -2.762 -1.899 2.070) 3.940 3.073 ( -0.035 -2.320 3.040) 3.824 3.187 ( -3.434 -6.360 -0.598) 7.253 3.282 ( -6.857 -5.880 0.505) 9.047 3.335 ( -4.907 -9.754 -5.686) 12.311 3.514 ( 3.454 -4.152 -0.424) 5.418 3.550 ( 7.647 -6.769 -2.409) 10.492 4.015 ( 1.008 9.179 7.635) 11.982 4.053 ( 1.918 7.919 2.739) 8.596 4.122 ( 3.719 12.911 -2.242) 13.622 4.190 ( 3.497 11.065 -5.979) 13.054 4.500 ( -1.163 18.008 4.595) 18.622 4.594 ( -1.822 15.803 -3.375) 16.262 5.285 ( -1.470 2.312 5.876) 6.484 5.405 ( 1.389 1.398 -3.064) 3.643 5.572 ( 2.867 0.236 -1.499) 3.244 5.609 ( 3.863 0.812 -3.585) 5.332 5.757 ( 2.296 -0.005 1.148) 2.567 5.782 ( 1.046 1.979 -1.073) 2.482 5.905 ( -0.551 2.124 3.077) 3.779 5.968 ( -1.481 -1.010 -2.320) 2.932 6.330 ( 1.366 -0.101 2.569) 2.912 6.358 ( -2.364 3.275 -0.699) 4.099 6.392 ( -0.681 -2.659 1.717) 3.237 6.445 ( 2.043 -3.659 -1.342) 4.401 6.492 ( 4.086 -1.156 3.959) 5.806 6.572 ( 1.697 -4.085 -3.363) 5.557 6.813 ( -4.074 0.732 1.763) 4.499 6.865 ( -0.647 -1.068 -2.553) 2.842 7.060 ( -3.155 0.741 0.235) 3.249 7.093 ( -1.685 1.149 -2.591) 3.297 7.178 ( 2.197 -2.258 1.937) 3.699 7.204 ( -0.354 -1.936 0.202) 1.978 7.379 ( -1.230 -1.859 1.411) 2.638 7.406 ( 0.727 -2.223 -1.041) 2.560 7.573 ( -4.057 2.029 1.783) 4.874 7.610 ( -2.427 0.811 -0.464) 2.600 7.679 ( 3.150 2.538 0.089) 4.046 7.705 ( 2.311 2.015 -2.674) 4.068 8.135 ( -1.573 3.234 -0.046) 3.596 8.145 ( -1.828 1.059 -0.931) 2.309 8.524 ( 1.795 2.797 3.167) 4.590 8.577 ( 1.697 0.933 -1.316) 2.342 9.010 ( -5.637 1.829 2.536) 6.446 9.071 ( -5.011 0.230 -2.512) 5.610 9.212 ( 1.525 -1.317 0.727) 2.142 9.235 ( 1.693 -2.691 -1.215) 3.404 9.325 ( -0.286 -5.162 1.039) 5.273 9.346 ( -0.268 -5.529 -0.806) 5.594 ======================= Grid point 128 (51/56) ======================= q-point: ( 0.29 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.166 ( -0.722 6.716 1.571) 6.935 2.199 ( 0.184 5.741 -1.145) 5.856 2.384 ( 0.995 8.957 2.087) 9.251 2.434 ( -0.022 6.475 -0.523) 6.496 2.458 ( -3.271 4.017 -1.441) 5.377 2.488 ( -3.395 -0.031 -2.676) 4.323 2.596 ( -0.528 2.782 0.116) 2.834 2.612 ( -2.011 2.174 -1.382) 3.268 2.729 ( 2.034 1.696 1.504) 3.046 2.759 ( 1.200 0.371 -0.795) 1.487 2.909 ( -0.618 3.307 4.148) 5.341 2.974 ( 1.690 -0.273 -1.484) 2.266 3.043 ( -2.971 1.354 2.204) 3.939 3.067 ( -7.382 -0.652 0.936) 7.470 3.138 ( -6.478 -4.190 1.603) 7.880 3.271 ( -3.108 -9.941 -8.476) 13.429 3.609 ( 6.634 -1.149 4.417) 8.052 3.717 ( 9.129 -4.659 -4.486) 11.188 4.005 ( -2.500 5.443 6.776) 9.044 4.075 ( -0.269 3.509 1.073) 3.680 4.218 ( 5.563 11.873 -0.515) 13.121 4.275 ( 4.743 11.502 -4.820) 13.342 4.471 ( -1.720 15.739 3.466) 16.208 4.540 ( -3.467 14.692 -2.498) 15.301 5.291 ( 2.082 4.846 5.219) 7.420 5.424 ( 0.790 4.399 -6.109) 7.569 5.613 ( 1.099 3.351 2.946) 4.596 5.689 ( 2.388 2.145 -4.131) 5.231 5.816 ( 3.584 0.078 0.887) 3.694 5.831 ( 3.880 0.234 -0.121) 3.889 5.899 ( 0.542 0.375 2.110) 2.210 5.944 ( -0.266 -1.586 -1.753) 2.378 6.283 ( -4.613 2.281 1.455) 5.348 6.324 ( -2.870 1.090 -2.107) 3.723 6.339 ( -4.561 -2.712 4.412) 6.901 6.446 ( -3.307 -5.094 -4.190) 7.378 6.603 ( 6.486 -0.438 3.964) 7.614 6.642 ( 6.913 -1.321 1.349) 7.166 6.782 ( 1.844 1.422 2.418) 3.358 6.907 ( 3.766 -1.325 -6.195) 7.370 7.014 ( -0.261 1.663 1.059) 1.989 7.045 ( -2.682 1.987 -1.494) 3.657 7.202 ( 0.310 -2.683 0.246) 2.712 7.215 ( 0.785 -3.895 -0.245) 3.980 7.329 ( -3.383 -2.558 2.267) 4.809 7.388 ( -3.050 -3.809 -2.798) 5.625 7.477 ( -5.100 0.303 2.755) 5.805 7.538 ( -4.804 -1.296 -2.142) 5.417 7.763 ( 5.426 3.669 0.431) 6.564 7.788 ( 5.604 2.637 -1.877) 6.471 8.087 ( -3.724 4.130 0.761) 5.613 8.090 ( -3.458 3.708 0.310) 5.080 8.562 ( 2.055 3.681 2.790) 5.055 8.623 ( 2.679 1.209 -2.400) 3.795 8.888 ( -6.323 2.575 3.282) 7.575 8.958 ( -6.134 0.716 -2.661) 6.725 9.237 ( 0.930 -3.040 0.598) 3.234 9.258 ( 0.617 -4.307 -1.348) 4.555 9.320 ( -0.073 -5.111 1.110) 5.230 9.340 ( -0.405 -5.656 -0.638) 5.706 ======================= Grid point 129 (52/56) ======================= q-point: ( 0.43 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( 3.194 2.418 2.045) 4.498 2.225 ( 1.946 1.738 -0.704) 2.703 2.323 ( -4.980 -0.093 1.478) 5.195 2.349 ( -5.597 0.083 -0.360) 5.609 2.469 ( 3.017 6.898 -0.163) 7.531 2.496 ( 1.764 5.607 -1.444) 6.053 2.553 ( -2.374 3.878 -1.545) 4.802 2.570 ( -2.586 3.119 -2.265) 4.642 2.801 ( 5.120 4.015 1.118) 6.602 2.817 ( 4.413 2.564 -0.132) 5.106 2.914 ( -2.175 1.260 3.454) 4.272 2.927 ( -5.638 4.206 0.907) 7.093 2.946 ( -3.173 3.467 1.844) 5.048 2.977 ( -2.222 -0.026 2.345) 3.231 3.114 ( 3.207 -4.148 -3.650) 6.389 3.195 ( -4.390 -6.972 -7.845) 11.377 3.760 ( 8.160 1.387 6.502) 10.525 3.880 ( 3.541 0.463 -1.611) 3.918 3.926 ( -1.812 0.775 3.881) 4.352 4.028 ( -4.679 0.433 -2.509) 5.327 4.319 ( 4.336 11.241 0.550) 12.061 4.352 ( 2.121 11.840 -2.042) 12.200 4.438 ( -1.019 12.214 1.287) 12.324 4.470 ( -3.379 12.603 -1.361) 13.119 5.357 ( 4.163 6.610 3.031) 8.380 5.422 ( -1.676 6.656 -2.188) 7.204 5.631 ( 1.618 4.117 1.274) 4.603 5.680 ( -2.522 4.292 -2.579) 5.606 5.881 ( 2.588 -0.272 0.729) 2.702 5.892 ( 1.689 -1.329 -0.163) 2.155 5.932 ( 2.284 2.113 1.357) 3.394 5.964 ( 0.340 1.525 -1.250) 2.001 6.216 ( -1.123 -1.001 0.883) 1.745 6.235 ( -3.500 -1.012 0.288) 3.655 6.278 ( -0.951 -2.243 1.018) 2.640 6.343 ( -5.923 -4.981 -3.392) 8.450 6.743 ( 7.132 1.914 1.989) 7.647 6.782 ( 5.006 2.142 -0.765) 5.498 6.846 ( 2.678 1.361 2.316) 3.793 6.901 ( -4.287 1.907 -1.694) 4.988 7.023 ( 2.668 0.005 3.989) 4.799 7.106 ( 7.695 -1.799 -2.081) 8.172 7.137 ( -6.774 -3.498 5.116) 9.181 7.244 ( -1.363 -4.980 -3.271) 6.112 7.278 ( -1.480 -0.656 -0.965) 1.885 7.312 ( -1.241 -3.559 -4.053) 5.535 7.404 ( -1.912 -3.856 0.123) 4.306 7.437 ( -4.773 -3.806 -2.499) 6.596 7.879 ( 6.112 4.566 1.400) 7.757 7.904 ( 5.887 3.962 -0.544) 7.117 7.993 ( -5.432 4.590 1.679) 7.307 8.011 ( -4.815 4.888 0.392) 6.873 8.610 ( 2.880 4.808 1.657) 5.845 8.656 ( -0.449 3.877 -2.427) 4.596 8.800 ( -1.182 0.655 2.677) 2.999 8.847 ( -4.776 0.073 -1.546) 5.021 9.251 ( 0.610 -4.267 0.062) 4.311 9.260 ( -0.282 -4.833 -0.772) 4.903 9.323 ( 0.338 -5.247 0.542) 5.286 9.331 ( -0.438 -5.551 -0.181) 5.571 ======================= Grid point 133 (53/56) ======================= q-point: ( 0.00 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 0.000 6.730 -0.007) 6.730 2.378 ( 0.000 7.403 -0.571) 7.425 2.489 ( 0.000 -1.518 0.649) 1.651 2.518 ( 0.000 -4.033 -1.674) 4.366 2.596 ( 0.000 5.379 0.929) 5.459 2.621 ( 0.000 3.631 -1.862) 4.080 2.683 ( 0.000 4.764 1.843) 5.108 2.683 ( 0.000 -0.487 0.569) 0.749 2.700 ( 0.000 -2.059 -0.378) 2.094 2.732 ( 0.000 1.873 -1.435) 2.360 2.954 ( 0.000 0.388 3.729) 3.749 2.961 ( 0.000 1.904 4.069) 4.492 3.004 ( 0.000 -3.500 -1.791) 3.931 3.070 ( 0.000 -7.620 -3.503) 8.386 3.226 ( 0.000 -2.612 2.129) 3.370 3.264 ( 0.000 -5.621 -0.996) 5.709 3.392 ( 0.000 -0.217 -1.379) 1.396 3.407 ( 0.000 -1.639 -2.970) 3.392 4.139 ( 0.000 3.804 4.974) 6.262 4.152 ( 0.000 2.604 3.439) 4.314 4.288 ( 0.000 5.951 -2.406) 6.419 4.305 ( 0.000 3.986 -3.490) 5.298 4.783 ( 0.000 8.290 1.513) 8.427 4.818 ( 0.000 4.696 -1.439) 4.912 5.336 ( 0.000 0.655 5.845) 5.882 5.351 ( 0.000 -0.866 4.547) 4.628 5.564 ( 0.000 1.273 -6.760) 6.879 5.579 ( 0.000 -0.199 -7.612) 7.615 5.746 ( 0.000 1.070 0.996) 1.462 5.771 ( 0.000 -1.298 -1.829) 2.242 5.975 ( 0.000 3.164 4.252) 5.300 6.005 ( 0.000 0.661 2.549) 2.633 6.282 ( 0.000 -0.023 2.017) 2.017 6.333 ( 0.000 -4.369 -1.294) 4.557 6.388 ( 0.000 1.032 -1.382) 1.725 6.410 ( 0.000 -0.528 -3.743) 3.780 6.466 ( 0.000 0.976 1.134) 1.496 6.487 ( 0.000 -1.574 -0.821) 1.776 6.866 ( 0.000 -0.116 1.501) 1.506 6.868 ( 0.000 -0.490 1.731) 1.799 7.103 ( 0.000 -0.509 0.630) 0.810 7.103 ( 0.000 -0.390 1.582) 1.630 7.136 ( 0.000 1.007 -0.105) 1.013 7.171 ( 0.000 -2.094 -1.734) 2.718 7.362 ( 0.000 -0.600 -0.270) 0.658 7.367 ( 0.000 -1.035 -0.840) 1.333 7.645 ( 0.000 0.717 1.796) 1.933 7.649 ( 0.000 0.253 1.037) 1.067 7.683 ( 0.000 1.672 -0.896) 1.897 7.704 ( 0.000 -0.376 -2.209) 2.241 8.179 ( 0.000 1.102 -0.554) 1.234 8.185 ( 0.000 0.801 -1.093) 1.355 8.546 ( 0.000 1.590 1.751) 2.365 8.566 ( 0.000 -0.432 0.022) 0.432 9.085 ( 0.000 0.595 0.749) 0.956 9.105 ( 0.000 -1.373 -0.872) 1.627 9.196 ( 0.000 0.458 0.291) 0.543 9.201 ( 0.000 -0.021 -0.132) 0.134 9.261 ( 0.000 -1.552 0.289) 1.579 9.271 ( 0.000 -2.438 -0.505) 2.490 ======================= Grid point 134 (54/56) ======================= q-point: ( 0.14 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.350 ( -2.367 7.072 0.236) 7.462 2.358 ( -2.308 7.030 -0.351) 7.408 2.468 ( -2.125 -3.127 0.583) 3.825 2.489 ( -3.195 -5.427 -0.522) 6.320 2.573 ( -1.559 5.770 0.166) 5.980 2.600 ( -1.775 3.685 -2.045) 4.573 2.653 ( -1.518 0.462 -0.214) 1.601 2.667 ( -2.029 -0.204 -1.204) 2.368 2.717 ( 1.881 2.123 1.951) 3.443 2.753 ( 1.510 1.383 -0.700) 2.164 2.947 ( -0.608 0.677 3.926) 4.030 2.970 ( 0.879 2.019 1.707) 2.786 3.005 ( 0.129 -2.954 0.136) 2.960 3.073 ( -0.035 -8.610 -3.387) 9.252 3.186 ( -3.254 0.412 1.567) 3.635 3.224 ( -3.667 -3.071 -1.497) 5.012 3.455 ( 5.485 -1.346 -1.171) 5.768 3.466 ( 6.412 -2.319 -1.809) 7.054 4.132 ( -1.026 3.327 4.280) 5.517 4.146 ( -0.738 1.909 2.764) 3.440 4.319 ( 3.094 5.976 -1.682) 6.936 4.341 ( 3.402 3.689 -3.230) 5.967 4.765 ( -1.926 8.203 1.648) 8.585 4.800 ( -2.060 4.708 -1.267) 5.293 5.340 ( 1.372 3.093 5.306) 6.293 5.396 ( 3.367 -2.189 2.157) 4.558 5.584 ( 2.327 1.325 -5.342) 5.976 5.610 ( 2.921 -0.900 -6.102) 6.825 5.769 ( 2.257 1.125 1.049) 2.732 5.792 ( 2.117 -0.887 -1.471) 2.726 5.958 ( -1.750 2.543 3.269) 4.496 5.978 ( -2.557 0.697 2.089) 3.374 6.305 ( 1.645 -0.226 1.928) 2.544 6.350 ( 1.194 -4.115 -1.303) 4.479 6.399 ( -0.340 0.828 -1.399) 1.660 6.404 ( -1.404 0.891 -1.578) 2.292 6.487 ( 3.087 0.493 2.192) 3.818 6.512 ( 3.039 -2.140 -0.089) 3.718 6.827 ( -2.620 0.789 0.620) 2.806 6.844 ( -1.177 -0.961 -0.793) 1.714 7.073 ( -2.038 0.823 1.356) 2.583 7.095 ( -0.977 -0.956 -0.284) 1.396 7.149 ( 0.589 -0.135 -0.125) 0.617 7.168 ( -0.399 -1.564 -1.130) 1.970 7.349 ( -1.638 -0.630 0.470) 1.817 7.362 ( -0.958 -1.831 -0.728) 2.191 7.604 ( -4.272 1.094 1.353) 4.612 7.616 ( -3.585 -0.157 0.556) 3.631 7.717 ( 3.601 1.338 -0.764) 3.917 7.728 ( 3.108 0.276 -1.820) 3.612 8.173 ( -0.750 1.308 0.048) 1.508 8.179 ( -0.757 0.950 -0.425) 1.287 8.567 ( 2.001 1.506 1.331) 2.836 8.584 ( 1.815 -0.246 -0.110) 1.835 9.040 ( -4.373 1.281 0.872) 4.639 9.062 ( -4.147 -0.996 -1.026) 4.387 9.199 ( 0.223 -0.045 0.240) 0.331 9.205 ( 0.271 -0.585 -0.208) 0.677 9.256 ( -0.508 -1.707 0.359) 1.817 9.266 ( -0.501 -2.574 -0.457) 2.662 ======================= Grid point 135 (55/56) ======================= q-point: ( 0.29 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( -3.793 5.920 0.467) 7.046 2.292 ( -3.674 4.495 -0.113) 5.806 2.387 ( -5.954 -4.851 1.355) 7.799 2.404 ( -5.113 -5.329 -0.201) 7.388 2.560 ( 0.331 4.926 -0.927) 5.023 2.577 ( -0.159 3.520 -2.108) 4.106 2.626 ( -1.177 0.718 -0.616) 1.510 2.635 ( -1.234 0.130 -1.318) 1.810 2.768 ( 3.372 2.076 1.475) 4.226 2.791 ( 2.488 1.302 -0.209) 2.816 2.934 ( -0.832 0.913 3.361) 3.581 2.983 ( 0.082 0.009 -0.508) 0.515 3.015 ( 0.948 -0.296 1.023) 1.426 3.052 ( -2.297 -6.040 -1.706) 6.683 3.115 ( -3.808 2.274 0.789) 4.505 3.146 ( -3.585 -1.639 -1.652) 4.275 3.599 ( 9.120 0.470 0.716) 9.160 3.636 ( 10.219 -3.297 -2.247) 10.970 4.086 ( -3.928 2.823 3.218) 5.810 4.112 ( -3.099 0.237 1.070) 3.287 4.399 ( 4.747 5.781 -0.348) 7.488 4.424 ( 4.780 3.333 -2.389) 6.298 4.703 ( -4.319 7.181 1.504) 8.513 4.732 ( -4.744 4.382 -0.912) 6.522 5.395 ( 4.193 5.430 3.750) 7.818 5.470 ( 4.128 -0.889 -1.890) 4.627 5.642 ( 2.413 1.045 -0.633) 2.704 5.680 ( 3.378 -1.980 -3.641) 5.347 5.829 ( 3.675 1.499 1.331) 4.186 5.854 ( 4.037 0.043 -0.990) 4.157 5.918 ( -1.572 1.059 1.325) 2.312 5.928 ( -1.236 0.018 0.613) 1.380 6.300 ( -2.982 0.023 1.277) 3.244 6.328 ( -4.742 -0.275 -0.375) 4.765 6.333 ( -4.567 0.313 -0.321) 4.589 6.359 ( -3.956 -2.511 -1.592) 4.948 6.603 ( 8.120 0.395 4.528) 9.305 6.618 ( 8.091 -1.043 3.517) 8.884 6.822 ( 2.713 2.507 -1.774) 4.097 6.871 ( 4.126 -2.362 -4.985) 6.888 7.052 ( 0.180 2.356 0.971) 2.555 7.078 ( -1.203 1.097 -1.541) 2.242 7.137 ( -1.097 -2.936 0.776) 3.229 7.147 ( -2.158 -2.705 -0.004) 3.460 7.296 ( -3.343 -0.309 0.223) 3.364 7.321 ( -3.128 -2.695 -1.979) 4.579 7.491 ( -6.935 1.022 1.393) 7.147 7.513 ( -6.626 -1.241 -0.456) 6.756 7.817 ( 6.318 1.727 -0.163) 6.552 7.826 ( 6.373 0.868 -0.924) 6.498 8.141 ( -2.672 1.827 1.132) 3.429 8.148 ( -2.533 1.341 0.637) 2.936 8.617 ( 3.037 1.855 0.822) 3.652 8.635 ( 3.336 -0.060 -0.718) 3.413 8.930 ( -6.466 1.738 0.978) 6.767 8.956 ( -6.359 -0.871 -1.219) 6.533 9.202 ( 0.130 -0.381 0.162) 0.434 9.209 ( 0.137 -0.845 -0.421) 0.954 9.245 ( -0.537 -2.295 0.541) 2.418 9.254 ( -0.646 -2.931 -0.273) 3.014 ======================= Grid point 136 (56/56) ======================= q-point: ( 0.43 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 137 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( -0.917 2.656 0.784) 2.917 2.243 ( -1.236 1.164 0.009) 1.698 2.285 ( -3.186 -2.726 1.081) 4.330 2.303 ( -4.142 -3.847 -0.398) 5.667 2.577 ( 1.121 3.606 -0.754) 3.851 2.586 ( 0.677 2.809 -1.293) 3.165 2.606 ( -0.757 1.420 -0.957) 1.872 2.614 ( -1.005 0.945 -1.469) 2.015 2.846 ( 3.759 0.888 0.523) 3.897 2.852 ( 4.182 1.022 0.186) 4.309 2.907 ( -2.089 0.296 2.215) 3.059 2.950 ( -4.293 -2.490 -1.267) 5.122 3.010 ( -0.076 3.516 1.193) 3.713 3.028 ( -1.046 2.848 -0.301) 3.049 3.066 ( 0.139 -1.124 0.676) 1.319 3.094 ( -2.010 -3.066 -1.619) 4.008 3.793 ( 10.114 2.066 1.946) 10.504 3.842 ( 10.184 -2.791 -2.109) 10.768 3.972 ( -7.681 2.613 2.651) 8.535 4.015 ( -6.998 -1.593 -0.854) 7.227 4.495 ( 4.977 5.902 0.496) 7.737 4.518 ( 4.558 4.062 -1.464) 6.279 4.607 ( -4.928 5.122 1.180) 7.205 4.629 ( -5.310 3.387 -0.685) 6.336 5.493 ( 5.242 6.724 2.013) 8.760 5.544 ( 2.085 4.412 -2.455) 5.462 5.644 ( -0.795 -1.787 1.946) 2.759 5.686 ( -2.850 -3.259 -1.670) 4.641 5.899 ( 3.152 2.675 0.618) 4.180 5.913 ( 1.788 3.049 -0.563) 3.580 5.952 ( 3.580 -1.119 -0.002) 3.751 5.960 ( 2.907 -1.666 -0.397) 3.374 6.217 ( -3.641 0.877 0.531) 3.783 6.222 ( -4.103 0.238 0.512) 4.142 6.242 ( -3.576 -1.591 0.080) 3.915 6.260 ( -4.904 -3.190 -0.826) 5.908 6.779 ( 9.203 1.652 3.590) 10.016 6.800 ( 9.025 -0.267 3.614) 9.725 6.894 ( 2.028 3.014 -1.455) 3.913 6.928 ( -2.898 0.244 -1.822) 3.432 7.040 ( 0.029 1.477 0.143) 1.484 7.070 ( 0.247 -0.097 0.287) 0.391 7.075 ( -1.917 -2.757 0.192) 3.363 7.139 ( -1.434 -5.294 -2.531) 6.041 7.260 ( 1.128 -0.376 -1.391) 1.830 7.272 ( -0.000 -1.054 -2.418) 2.638 7.354 ( -6.119 -0.720 0.584) 6.189 7.375 ( -6.864 -2.401 -1.222) 7.374 7.948 ( 6.682 2.230 0.945) 7.108 7.958 ( 6.753 1.273 0.160) 6.874 8.065 ( -5.079 2.351 1.600) 5.821 8.075 ( -4.961 1.458 0.825) 5.236 8.687 ( 4.118 2.935 0.488) 5.080 8.709 ( 3.831 1.093 -1.488) 4.253 8.807 ( -5.271 0.539 1.078) 5.407 8.832 ( -5.842 -1.523 -1.112) 6.139 9.205 ( 0.189 -0.320 -0.036) 0.373 9.209 ( -0.142 -0.404 -0.389) 0.578 9.239 ( -0.034 -3.172 0.495) 3.211 9.243 ( -0.441 -3.295 0.078) 3.325 =================== 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 3/16380 10.0 734.148 924.556 518.514 0.000 0.000 -0.000 3/16380 20.0 221.548 294.743 202.146 0.000 0.000 -0.000 3/16380 30.0 89.615 120.761 78.436 0.000 0.000 -0.000 3/16380 40.0 48.802 68.406 40.783 0.000 0.000 -0.000 3/16380 50.0 31.437 45.741 25.246 0.000 0.000 -0.000 3/16380 60.0 22.384 33.479 17.439 0.000 0.000 -0.000 3/16380 70.0 17.051 25.985 12.994 0.000 0.000 -0.000 3/16380 80.0 13.639 21.045 10.227 0.000 0.000 -0.000 3/16380 90.0 11.316 17.605 8.384 0.000 0.000 -0.000 3/16380 100.0 9.654 15.102 7.088 0.000 0.000 -0.000 3/16380 110.0 8.417 13.215 6.135 0.000 0.000 -0.000 3/16380 120.0 7.464 11.747 5.410 0.000 0.000 -0.000 3/16380 130.0 6.709 10.577 4.840 0.000 0.000 -0.000 3/16380 140.0 6.098 9.624 4.382 0.000 0.000 -0.000 3/16380 150.0 5.592 8.833 4.006 0.000 0.000 -0.000 3/16380 160.0 5.167 8.167 3.692 0.000 0.000 -0.000 3/16380 170.0 4.805 7.597 3.425 0.000 0.000 -0.000 3/16380 180.0 4.492 7.105 3.196 0.000 0.000 -0.000 3/16380 190.0 4.219 6.675 2.997 0.000 0.000 -0.000 3/16380 200.0 3.979 6.296 2.822 0.000 0.000 -0.000 3/16380 210.0 3.766 5.959 2.667 0.000 0.000 -0.000 3/16380 220.0 3.576 5.658 2.529 0.000 0.000 -0.000 3/16380 230.0 3.404 5.387 2.405 0.000 0.000 -0.000 3/16380 240.0 3.249 5.142 2.294 0.000 0.000 -0.000 3/16380 250.0 3.108 4.919 2.192 0.000 0.000 -0.000 3/16380 260.0 2.979 4.715 2.100 0.000 0.000 -0.000 3/16380 270.0 2.860 4.528 2.015 0.000 0.000 -0.000 3/16380 280.0 2.751 4.355 1.937 0.000 0.000 -0.000 3/16380 290.0 2.651 4.196 1.865 0.000 0.000 -0.000 3/16380 300.0 2.557 4.048 1.798 0.000 0.000 -0.000 3/16380 310.0 2.470 3.911 1.736 0.000 0.000 -0.000 3/16380 320.0 2.389 3.783 1.679 0.000 0.000 -0.000 3/16380 330.0 2.314 3.663 1.625 0.000 0.000 -0.000 3/16380 340.0 2.243 3.551 1.574 0.000 0.000 -0.000 3/16380 350.0 2.176 3.445 1.527 0.000 0.000 -0.000 3/16380 360.0 2.113 3.346 1.483 0.000 0.000 -0.000 3/16380 370.0 2.054 3.253 1.441 0.000 0.000 -0.000 3/16380 380.0 1.998 3.164 1.401 0.000 0.000 -0.000 3/16380 390.0 1.946 3.081 1.364 0.000 0.000 -0.000 3/16380 400.0 1.896 3.002 1.328 0.000 0.000 -0.000 3/16380 410.0 1.848 2.927 1.295 0.000 0.000 -0.000 3/16380 420.0 1.803 2.855 1.263 0.000 0.000 -0.000 3/16380 430.0 1.760 2.787 1.233 0.000 0.000 -0.000 3/16380 440.0 1.719 2.723 1.204 0.000 0.000 -0.000 3/16380 450.0 1.680 2.661 1.176 0.000 0.000 -0.000 3/16380 460.0 1.643 2.602 1.150 0.000 0.000 -0.000 3/16380 470.0 1.607 2.546 1.125 0.000 0.000 -0.000 3/16380 480.0 1.573 2.492 1.101 0.000 0.000 -0.000 3/16380 490.0 1.540 2.440 1.078 0.000 0.000 -0.000 3/16380 500.0 1.509 2.390 1.056 0.000 0.000 -0.000 3/16380 510.0 1.479 2.343 1.035 0.000 0.000 -0.000 3/16380 520.0 1.450 2.297 1.014 0.000 0.000 -0.000 3/16380 530.0 1.422 2.253 0.995 0.000 0.000 -0.000 3/16380 540.0 1.396 2.211 0.976 0.000 0.000 -0.000 3/16380 550.0 1.370 2.171 0.958 0.000 0.000 -0.000 3/16380 560.0 1.345 2.131 0.941 0.000 0.000 -0.000 3/16380 570.0 1.321 2.094 0.924 0.000 0.000 -0.000 3/16380 580.0 1.298 2.057 0.908 0.000 0.000 -0.000 3/16380 590.0 1.276 2.022 0.892 0.000 0.000 -0.000 3/16380 600.0 1.255 1.988 0.877 0.000 0.000 -0.000 3/16380 610.0 1.234 1.955 0.862 0.000 0.000 -0.000 3/16380 620.0 1.214 1.923 0.848 0.000 0.000 -0.000 3/16380 630.0 1.194 1.893 0.835 0.000 0.000 -0.000 3/16380 640.0 1.176 1.863 0.821 0.000 0.000 -0.000 3/16380 650.0 1.157 1.834 0.809 0.000 0.000 -0.000 3/16380 660.0 1.140 1.806 0.796 0.000 0.000 -0.000 3/16380 670.0 1.123 1.779 0.784 0.000 0.000 -0.000 3/16380 680.0 1.106 1.753 0.772 0.000 0.000 -0.000 3/16380 690.0 1.090 1.727 0.761 0.000 0.000 -0.000 3/16380 700.0 1.074 1.702 0.750 0.000 0.000 -0.000 3/16380 710.0 1.059 1.678 0.740 0.000 0.000 -0.000 3/16380 720.0 1.044 1.655 0.729 0.000 0.000 -0.000 3/16380 730.0 1.030 1.632 0.719 0.000 0.000 -0.000 3/16380 740.0 1.016 1.610 0.709 0.000 0.000 -0.000 3/16380 750.0 1.002 1.588 0.700 0.000 0.000 -0.000 3/16380 760.0 0.989 1.567 0.690 0.000 0.000 -0.000 3/16380 770.0 0.976 1.547 0.681 0.000 0.000 -0.000 3/16380 780.0 0.964 1.527 0.673 0.000 0.000 -0.000 3/16380 790.0 0.951 1.508 0.664 0.000 0.000 -0.000 3/16380 800.0 0.939 1.489 0.656 0.000 0.000 -0.000 3/16380 810.0 0.928 1.470 0.648 0.000 0.000 -0.000 3/16380 820.0 0.916 1.453 0.640 0.000 0.000 -0.000 3/16380 830.0 0.905 1.435 0.632 0.000 0.000 -0.000 3/16380 840.0 0.894 1.418 0.624 0.000 0.000 -0.000 3/16380 850.0 0.884 1.401 0.617 0.000 0.000 -0.000 3/16380 860.0 0.874 1.385 0.610 0.000 0.000 -0.000 3/16380 870.0 0.864 1.369 0.603 0.000 0.000 -0.000 3/16380 880.0 0.854 1.353 0.596 0.000 0.000 -0.000 3/16380 890.0 0.844 1.338 0.589 0.000 0.000 -0.000 3/16380 900.0 0.835 1.323 0.582 0.000 0.000 -0.000 3/16380 910.0 0.825 1.309 0.576 0.000 0.000 -0.000 3/16380 920.0 0.817 1.294 0.570 0.000 0.000 -0.000 3/16380 930.0 0.808 1.281 0.564 0.000 0.000 -0.000 3/16380 940.0 0.799 1.267 0.558 0.000 0.000 -0.000 3/16380 950.0 0.791 1.254 0.552 0.000 0.000 -0.000 3/16380 960.0 0.782 1.240 0.546 0.000 0.000 -0.000 3/16380 970.0 0.774 1.228 0.540 0.000 0.000 -0.000 3/16380 980.0 0.766 1.215 0.535 0.000 0.000 -0.000 3/16380 990.0 0.759 1.203 0.529 0.000 0.000 -0.000 3/16380 1000.0 0.751 1.191 0.524 0.000 0.000 -0.000 3/16380 Thermal conductivity related properties were written into "kappa-m7133.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:52:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|