----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:14:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.719112310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.196304639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.755577089999999 Atomic positions (fractional): *1 Ba 0.26322738583756 0.25000000000000 0.65762736904287 137.327 2 Ba 0.23677261416244 0.75000000000000 0.15762736904287 137.327 3 Ba 0.76322738583756 0.25000000000000 0.84237263095713 137.327 4 Ba 0.73677261416244 0.75000000000000 0.34237263095713 137.327 *5 Nd 0.60566361396026 0.25000000000000 0.59797823334738 144.242 6 Nd 0.89433638603974 0.75000000000000 0.09797823334738 144.242 7 Nd 0.10566361396026 0.25000000000000 0.90202176665262 144.242 8 Nd 0.39433638603974 0.75000000000000 0.40202176665262 144.242 *9 Nd 0.56194847717594 0.25000000000000 0.10974888447900 144.242 10 Nd 0.93805152282406 0.75000000000000 0.60974888447900 144.242 11 Nd 0.06194847717594 0.25000000000000 0.39025111552100 144.242 12 Nd 0.43805152282406 0.75000000000000 0.89025111552100 144.242 *13 S 0.00239952893951 0.25000000000000 0.71948039813690 32.065 14 S 0.49760047106049 0.75000000000000 0.21948039813690 32.065 15 S 0.50239952893951 0.25000000000000 0.78051960186310 32.065 16 S 0.99760047106049 0.75000000000000 0.28051960186310 32.065 *17 S 0.85067469185941 0.25000000000000 0.49141557825396 32.065 18 S 0.64932530814059 0.75000000000000 0.99141557825396 32.065 19 S 0.35067469185941 0.25000000000000 0.00858442174604 32.065 20 S 0.14932530814059 0.75000000000000 0.50858442174604 32.065 *21 S 0.77565836905288 0.25000000000000 0.18463896891477 32.065 22 S 0.72434163094712 0.75000000000000 0.68463896891477 32.065 23 S 0.27565836905288 0.25000000000000 0.31536103108523 32.065 24 S 0.22434163094712 0.75000000000000 0.81536103108523 32.065 *25 S 0.55857794659176 0.25000000000000 0.41411398174561 32.065 26 S 0.94142205340824 0.75000000000000 0.91411398174561 32.065 27 S 0.05857794659176 0.25000000000000 0.08588601825438 32.065 28 S 0.44142205340824 0.75000000000000 0.58588601825439 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 11.719112310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.196304639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.755577089999999 Atomic positions (fractional): *1 Ba 0.26322738583756 0.25000000000000 0.65762736904287 137.327 > 1 2 Ba 0.23677261416244 0.75000000000000 0.15762736904287 137.327 > 2 3 Ba 0.76322738583756 0.25000000000000 0.84237263095713 137.327 > 3 4 Ba 0.73677261416244 0.75000000000000 0.34237263095713 137.327 > 4 *5 Nd 0.60566361396026 0.25000000000000 0.59797823334738 144.242 > 5 6 Nd 0.89433638603974 0.75000000000000 0.09797823334738 144.242 > 6 7 Nd 0.10566361396026 0.25000000000000 0.90202176665262 144.242 > 7 8 Nd 0.39433638603974 0.75000000000000 0.40202176665262 144.242 > 8 *9 Nd 0.56194847717594 0.25000000000000 0.10974888447900 144.242 > 9 10 Nd 0.93805152282406 0.75000000000000 0.60974888447900 144.242 > 10 11 Nd 0.06194847717594 0.25000000000000 0.39025111552100 144.242 > 11 12 Nd 0.43805152282406 0.75000000000000 0.89025111552100 144.242 > 12 *13 S 0.00239952893951 0.25000000000000 0.71948039813690 32.065 > 13 14 S 0.49760047106049 0.75000000000000 0.21948039813690 32.065 > 14 15 S 0.50239952893951 0.25000000000000 0.78051960186310 32.065 > 15 16 S 0.99760047106049 0.75000000000000 0.28051960186310 32.065 > 16 *17 S 0.85067469185941 0.25000000000000 0.49141557825396 32.065 > 17 18 S 0.64932530814059 0.75000000000000 0.99141557825396 32.065 > 18 19 S 0.35067469185941 0.25000000000000 0.00858442174604 32.065 > 19 20 S 0.14932530814059 0.75000000000000 0.50858442174604 32.065 > 20 *21 S 0.77565836905288 0.25000000000000 0.18463896891477 32.065 > 21 22 S 0.72434163094712 0.75000000000000 0.68463896891477 32.065 > 22 23 S 0.27565836905288 0.25000000000000 0.31536103108523 32.065 > 23 24 S 0.22434163094712 0.75000000000000 0.81536103108523 32.065 > 24 *25 S 0.55857794659176 0.25000000000000 0.41411398174561 32.065 > 25 26 S 0.94142205340824 0.75000000000000 0.91411398174561 32.065 > 26 27 S 0.05857794659176 0.25000000000000 0.08588601825438 32.065 > 27 28 S 0.44142205340824 0.75000000000000 0.58588601825439 32.065 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.719112310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.588913919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.755577089999999 Atomic positions (fractional): *1 Ba 0.26322738583756 0.08333333333333 0.65762736904287 137.327 > 1 2 Ba 0.26322738583756 0.41666666666667 0.65762736904287 137.327 > 1 3 Ba 0.26322738583756 0.75000000000000 0.65762736904287 137.327 > 1 4 Ba 0.23677261416244 0.25000000000000 0.15762736904287 137.327 > 2 5 Ba 0.23677261416244 0.58333333333333 0.15762736904287 137.327 > 2 6 Ba 0.23677261416244 0.91666666666667 0.15762736904287 137.327 > 2 7 Ba 0.76322738583756 0.08333333333333 0.84237263095713 137.327 > 3 8 Ba 0.76322738583756 0.41666666666667 0.84237263095713 137.327 > 3 9 Ba 0.76322738583756 0.75000000000000 0.84237263095713 137.327 > 3 10 Ba 0.73677261416244 0.25000000000000 0.34237263095713 137.327 > 4 11 Ba 0.73677261416244 0.58333333333333 0.34237263095713 137.327 > 4 12 Ba 0.73677261416244 0.91666666666667 0.34237263095713 137.327 > 4 *13 Nd 0.60566361396026 0.08333333333333 0.59797823334738 144.242 > 5 14 Nd 0.60566361396026 0.41666666666667 0.59797823334738 144.242 > 5 15 Nd 0.60566361396026 0.75000000000000 0.59797823334738 144.242 > 5 16 Nd 0.89433638603974 0.25000000000000 0.09797823334738 144.242 > 6 17 Nd 0.89433638603974 0.58333333333333 0.09797823334738 144.242 > 6 18 Nd 0.89433638603974 0.91666666666667 0.09797823334738 144.242 > 6 19 Nd 0.10566361396026 0.08333333333333 0.90202176665262 144.242 > 7 20 Nd 0.10566361396026 0.41666666666667 0.90202176665262 144.242 > 7 21 Nd 0.10566361396026 0.75000000000000 0.90202176665262 144.242 > 7 22 Nd 0.39433638603974 0.25000000000000 0.40202176665262 144.242 > 8 23 Nd 0.39433638603974 0.58333333333333 0.40202176665262 144.242 > 8 24 Nd 0.39433638603974 0.91666666666667 0.40202176665262 144.242 > 8 *25 Nd 0.56194847717594 0.08333333333333 0.10974888447900 144.242 > 9 26 Nd 0.56194847717594 0.41666666666667 0.10974888447900 144.242 > 9 27 Nd 0.56194847717594 0.75000000000000 0.10974888447900 144.242 > 9 28 Nd 0.93805152282406 0.25000000000000 0.60974888447900 144.242 > 10 29 Nd 0.93805152282406 0.58333333333333 0.60974888447900 144.242 > 10 30 Nd 0.93805152282406 0.91666666666667 0.60974888447900 144.242 > 10 31 Nd 0.06194847717594 0.08333333333333 0.39025111552100 144.242 > 11 32 Nd 0.06194847717594 0.41666666666667 0.39025111552100 144.242 > 11 33 Nd 0.06194847717594 0.75000000000000 0.39025111552100 144.242 > 11 34 Nd 0.43805152282406 0.25000000000000 0.89025111552100 144.242 > 12 35 Nd 0.43805152282406 0.58333333333333 0.89025111552100 144.242 > 12 36 Nd 0.43805152282406 0.91666666666667 0.89025111552100 144.242 > 12 *37 S 0.00239952893951 0.08333333333333 0.71948039813690 32.065 > 13 38 S 0.00239952893951 0.41666666666667 0.71948039813690 32.065 > 13 39 S 0.00239952893951 0.75000000000000 0.71948039813690 32.065 > 13 40 S 0.49760047106049 0.25000000000000 0.21948039813690 32.065 > 14 41 S 0.49760047106049 0.58333333333333 0.21948039813690 32.065 > 14 42 S 0.49760047106049 0.91666666666667 0.21948039813690 32.065 > 14 43 S 0.50239952893951 0.08333333333333 0.78051960186310 32.065 > 15 44 S 0.50239952893951 0.41666666666667 0.78051960186310 32.065 > 15 45 S 0.50239952893951 0.75000000000000 0.78051960186310 32.065 > 15 46 S 0.99760047106049 0.25000000000000 0.28051960186310 32.065 > 16 47 S 0.99760047106049 0.58333333333333 0.28051960186310 32.065 > 16 48 S 0.99760047106049 0.91666666666667 0.28051960186310 32.065 > 16 *49 S 0.85067469185941 0.08333333333333 0.49141557825396 32.065 > 17 50 S 0.85067469185941 0.41666666666667 0.49141557825396 32.065 > 17 51 S 0.85067469185941 0.75000000000000 0.49141557825396 32.065 > 17 52 S 0.64932530814059 0.25000000000000 0.99141557825396 32.065 > 18 53 S 0.64932530814059 0.58333333333333 0.99141557825396 32.065 > 18 54 S 0.64932530814059 0.91666666666667 0.99141557825396 32.065 > 18 55 S 0.35067469185941 0.08333333333333 0.00858442174604 32.065 > 19 56 S 0.35067469185941 0.41666666666667 0.00858442174604 32.065 > 19 57 S 0.35067469185941 0.75000000000000 0.00858442174604 32.065 > 19 58 S 0.14932530814059 0.25000000000000 0.50858442174604 32.065 > 20 59 S 0.14932530814059 0.58333333333333 0.50858442174604 32.065 > 20 60 S 0.14932530814059 0.91666666666667 0.50858442174604 32.065 > 20 *61 S 0.77565836905288 0.08333333333333 0.18463896891477 32.065 > 21 62 S 0.77565836905288 0.41666666666667 0.18463896891477 32.065 > 21 63 S 0.77565836905288 0.75000000000000 0.18463896891477 32.065 > 21 64 S 0.72434163094712 0.25000000000000 0.68463896891477 32.065 > 22 65 S 0.72434163094712 0.58333333333333 0.68463896891477 32.065 > 22 66 S 0.72434163094712 0.91666666666667 0.68463896891477 32.065 > 22 67 S 0.27565836905288 0.08333333333333 0.31536103108523 32.065 > 23 68 S 0.27565836905288 0.41666666666667 0.31536103108523 32.065 > 23 69 S 0.27565836905288 0.75000000000000 0.31536103108523 32.065 > 23 70 S 0.22434163094712 0.25000000000000 0.81536103108523 32.065 > 24 71 S 0.22434163094712 0.58333333333333 0.81536103108523 32.065 > 24 72 S 0.22434163094712 0.91666666666667 0.81536103108523 32.065 > 24 *73 S 0.55857794659176 0.08333333333333 0.41411398174561 32.065 > 25 74 S 0.55857794659176 0.41666666666667 0.41411398174561 32.065 > 25 75 S 0.55857794659176 0.75000000000000 0.41411398174561 32.065 > 25 76 S 0.94142205340824 0.25000000000000 0.91411398174561 32.065 > 26 77 S 0.94142205340824 0.58333333333333 0.91411398174561 32.065 > 26 78 S 0.94142205340824 0.91666666666667 0.91411398174561 32.065 > 26 79 S 0.05857794659176 0.08333333333333 0.08588601825438 32.065 > 27 80 S 0.05857794659176 0.41666666666667 0.08588601825438 32.065 > 27 81 S 0.05857794659176 0.75000000000000 0.08588601825438 32.065 > 27 82 S 0.44142205340824 0.25000000000000 0.58588601825439 32.065 > 28 83 S 0.44142205340824 0.58333333333333 0.58588601825439 32.065 > 28 84 S 0.44142205340824 0.91666666666667 0.58588601825439 32.065 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8927596 0.0000000 0.0000000 0.0000000 6.9224557 0.0000000 0.0000000 0.0000000 6.6208985 -------------------------- Born effective charges -------------------------- 1 Ba 2.8495716 0.0000000 -0.0766418 0.0000000 2.5003676 0.0000000 -0.0338658 0.0000000 2.7466391 2 Ba 2.8495716 0.0000000 0.0766418 0.0000000 2.5003676 0.0000000 0.0338658 0.0000000 2.7466391 3 Ba 2.8495716 0.0000000 0.0766418 0.0000000 2.5003676 0.0000000 0.0338658 0.0000000 2.7466391 4 Ba 2.8495716 0.0000000 -0.0766418 0.0000000 2.5003676 0.0000000 -0.0338658 0.0000000 2.7466391 5 Nd 3.9068701 0.0000000 0.4271351 0.0000000 4.0707926 0.0000000 0.2551157 0.0000000 3.8804852 6 Nd 3.9068701 0.0000000 -0.4271351 0.0000000 4.0707926 0.0000000 -0.2551157 0.0000000 3.8804852 7 Nd 3.9068701 0.0000000 -0.4271351 0.0000000 4.0707926 0.0000000 -0.2551157 0.0000000 3.8804852 8 Nd 3.9068701 0.0000000 0.4271351 0.0000000 4.0707926 0.0000000 0.2551157 0.0000000 3.8804852 9 Nd 3.7770639 0.0000000 0.3571498 0.0000000 4.6639782 0.0000000 0.0845478 0.0000000 3.5982062 10 Nd 3.7770639 0.0000000 -0.3571498 0.0000000 4.6639782 0.0000000 -0.0845478 0.0000000 3.5982062 11 Nd 3.7770639 0.0000000 -0.3571498 0.0000000 4.6639782 0.0000000 -0.0845478 0.0000000 3.5982062 12 Nd 3.7770639 0.0000000 0.3571498 0.0000000 4.6639782 0.0000000 0.0845478 0.0000000 3.5982062 13 S -2.1973064 0.0000000 -0.4230186 0.0000000 -2.8622007 0.0000000 -0.5411332 0.0000000 -3.0308094 14 S -2.1973064 0.0000000 0.4230186 0.0000000 -2.8622007 0.0000000 0.5411332 0.0000000 -3.0308094 15 S -2.1973064 0.0000000 0.4230186 0.0000000 -2.8622007 0.0000000 0.5411332 0.0000000 -3.0308094 16 S -2.1973064 0.0000000 -0.4230186 0.0000000 -2.8622007 0.0000000 -0.5411332 0.0000000 -3.0308094 17 S -2.8288232 0.0000000 0.2273799 0.0000000 -2.7650801 0.0000000 0.1127829 0.0000000 -2.6475951 18 S -2.8288232 0.0000000 -0.2273799 0.0000000 -2.7650801 0.0000000 -0.1127829 0.0000000 -2.6475951 19 S -2.8288232 0.0000000 -0.2273799 0.0000000 -2.7650801 0.0000000 -0.1127829 0.0000000 -2.6475951 20 S -2.8288232 0.0000000 0.2273799 0.0000000 -2.7650801 0.0000000 0.1127829 0.0000000 -2.6475951 21 S -2.8909727 0.0000000 0.1739341 0.0000000 -2.8349625 0.0000000 0.1389447 0.0000000 -2.2760721 22 S -2.8909727 0.0000000 -0.1739341 0.0000000 -2.8349625 0.0000000 -0.1389447 0.0000000 -2.2760721 23 S -2.8909727 0.0000000 -0.1739341 0.0000000 -2.8349625 0.0000000 -0.1389447 0.0000000 -2.2760721 24 S -2.8909727 0.0000000 0.1739341 0.0000000 -2.8349625 0.0000000 0.1389447 0.0000000 -2.2760721 25 S -2.6164033 0.0000000 -0.1613182 0.0000000 -2.7728949 0.0000000 -0.2111096 0.0000000 -2.2708539 26 S -2.6164033 0.0000000 0.1613182 0.0000000 -2.7728949 0.0000000 0.2111096 0.0000000 -2.2708539 27 S -2.6164033 0.0000000 0.1613182 0.0000000 -2.7728949 0.0000000 0.2111096 0.0000000 -2.2708539 28 S -2.6164033 0.0000000 -0.1613182 0.0000000 -2.7728949 0.0000000 -0.2111096 0.0000000 -2.2708539 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 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: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 1.403 Solver_block: 200 / 480 - Time: 1.401 Solver_block: 300 / 480 - Time: 1.399 Solver_block: 400 / 480 - Time: 1.402 Solver_block: 480 / 480 - Time: 1.154 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.793 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 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: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 2026-01-09 04:15:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:15:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.719112310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.196304639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.755577089999999 Atomic positions (fractional): 1 Ba 0.26322738583756 0.25000000000000 0.65762736904287 137.327 2 Ba 0.23677261416244 0.75000000000000 0.15762736904287 137.327 3 Ba 0.76322738583756 0.25000000000000 0.84237263095713 137.327 4 Ba 0.73677261416244 0.75000000000000 0.34237263095713 137.327 5 Nd 0.60566361396026 0.25000000000000 0.59797823334738 144.242 6 Nd 0.89433638603974 0.75000000000000 0.09797823334738 144.242 7 Nd 0.10566361396026 0.25000000000000 0.90202176665262 144.242 8 Nd 0.39433638603974 0.75000000000000 0.40202176665262 144.242 9 Nd 0.56194847717594 0.25000000000000 0.10974888447900 144.242 10 Nd 0.93805152282406 0.75000000000000 0.60974888447900 144.242 11 Nd 0.06194847717594 0.25000000000000 0.39025111552100 144.242 12 Nd 0.43805152282406 0.75000000000000 0.89025111552100 144.242 13 S 0.00239952893951 0.25000000000000 0.71948039813690 32.065 14 S 0.49760047106049 0.75000000000000 0.21948039813690 32.065 15 S 0.50239952893951 0.25000000000000 0.78051960186310 32.065 16 S 0.99760047106049 0.75000000000000 0.28051960186310 32.065 17 S 0.85067469185941 0.25000000000000 0.49141557825396 32.065 18 S 0.64932530814059 0.75000000000000 0.99141557825396 32.065 19 S 0.35067469185941 0.25000000000000 0.00858442174604 32.065 20 S 0.14932530814059 0.75000000000000 0.50858442174604 32.065 21 S 0.77565836905288 0.25000000000000 0.18463896891477 32.065 22 S 0.72434163094712 0.75000000000000 0.68463896891477 32.065 23 S 0.27565836905288 0.25000000000000 0.31536103108523 32.065 24 S 0.22434163094712 0.75000000000000 0.81536103108523 32.065 25 S 0.55857794659176 0.25000000000000 0.41411398174561 32.065 26 S 0.94142205340824 0.75000000000000 0.91411398174561 32.065 27 S 0.05857794659176 0.25000000000000 0.08588601825438 32.065 28 S 0.44142205340824 0.75000000000000 0.58588601825439 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.719112310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.588913919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.755577089999999 Atomic positions (fractional): 1 Ba 0.26322738583756 0.08333333333333 0.65762736904287 137.327 > 1 2 Ba 0.26322738583756 0.41666666666667 0.65762736904287 137.327 > 1 3 Ba 0.26322738583756 0.75000000000000 0.65762736904287 137.327 > 1 4 Ba 0.23677261416244 0.25000000000000 0.15762736904287 137.327 > 4 5 Ba 0.23677261416244 0.58333333333333 0.15762736904287 137.327 > 4 6 Ba 0.23677261416244 0.91666666666667 0.15762736904287 137.327 > 4 7 Ba 0.76322738583756 0.08333333333333 0.84237263095713 137.327 > 7 8 Ba 0.76322738583756 0.41666666666667 0.84237263095713 137.327 > 7 9 Ba 0.76322738583756 0.75000000000000 0.84237263095713 137.327 > 7 10 Ba 0.73677261416244 0.25000000000000 0.34237263095713 137.327 > 10 11 Ba 0.73677261416244 0.58333333333333 0.34237263095713 137.327 > 10 12 Ba 0.73677261416244 0.91666666666667 0.34237263095713 137.327 > 10 13 Nd 0.60566361396026 0.08333333333333 0.59797823334738 144.242 > 13 14 Nd 0.60566361396026 0.41666666666667 0.59797823334738 144.242 > 13 15 Nd 0.60566361396026 0.75000000000000 0.59797823334738 144.242 > 13 16 Nd 0.89433638603974 0.25000000000000 0.09797823334738 144.242 > 16 17 Nd 0.89433638603974 0.58333333333333 0.09797823334738 144.242 > 16 18 Nd 0.89433638603974 0.91666666666667 0.09797823334738 144.242 > 16 19 Nd 0.10566361396026 0.08333333333333 0.90202176665262 144.242 > 19 20 Nd 0.10566361396026 0.41666666666667 0.90202176665262 144.242 > 19 21 Nd 0.10566361396026 0.75000000000000 0.90202176665262 144.242 > 19 22 Nd 0.39433638603974 0.25000000000000 0.40202176665262 144.242 > 22 23 Nd 0.39433638603974 0.58333333333333 0.40202176665262 144.242 > 22 24 Nd 0.39433638603974 0.91666666666667 0.40202176665262 144.242 > 22 25 Nd 0.56194847717594 0.08333333333333 0.10974888447900 144.242 > 25 26 Nd 0.56194847717594 0.41666666666667 0.10974888447900 144.242 > 25 27 Nd 0.56194847717594 0.75000000000000 0.10974888447900 144.242 > 25 28 Nd 0.93805152282406 0.25000000000000 0.60974888447900 144.242 > 28 29 Nd 0.93805152282406 0.58333333333333 0.60974888447900 144.242 > 28 30 Nd 0.93805152282406 0.91666666666667 0.60974888447900 144.242 > 28 31 Nd 0.06194847717594 0.08333333333333 0.39025111552100 144.242 > 31 32 Nd 0.06194847717594 0.41666666666667 0.39025111552100 144.242 > 31 33 Nd 0.06194847717594 0.75000000000000 0.39025111552100 144.242 > 31 34 Nd 0.43805152282406 0.25000000000000 0.89025111552100 144.242 > 34 35 Nd 0.43805152282406 0.58333333333333 0.89025111552100 144.242 > 34 36 Nd 0.43805152282406 0.91666666666667 0.89025111552100 144.242 > 34 37 S 0.00239952893951 0.08333333333333 0.71948039813690 32.065 > 37 38 S 0.00239952893951 0.41666666666667 0.71948039813690 32.065 > 37 39 S 0.00239952893951 0.75000000000000 0.71948039813690 32.065 > 37 40 S 0.49760047106049 0.25000000000000 0.21948039813690 32.065 > 40 41 S 0.49760047106049 0.58333333333333 0.21948039813690 32.065 > 40 42 S 0.49760047106049 0.91666666666667 0.21948039813690 32.065 > 40 43 S 0.50239952893951 0.08333333333333 0.78051960186310 32.065 > 43 44 S 0.50239952893951 0.41666666666667 0.78051960186310 32.065 > 43 45 S 0.50239952893951 0.75000000000000 0.78051960186310 32.065 > 43 46 S 0.99760047106049 0.25000000000000 0.28051960186310 32.065 > 46 47 S 0.99760047106049 0.58333333333333 0.28051960186310 32.065 > 46 48 S 0.99760047106049 0.91666666666667 0.28051960186310 32.065 > 46 49 S 0.85067469185941 0.08333333333333 0.49141557825396 32.065 > 49 50 S 0.85067469185941 0.41666666666667 0.49141557825396 32.065 > 49 51 S 0.85067469185941 0.75000000000000 0.49141557825396 32.065 > 49 52 S 0.64932530814059 0.25000000000000 0.99141557825396 32.065 > 52 53 S 0.64932530814059 0.58333333333333 0.99141557825396 32.065 > 52 54 S 0.64932530814059 0.91666666666667 0.99141557825396 32.065 > 52 55 S 0.35067469185941 0.08333333333333 0.00858442174604 32.065 > 55 56 S 0.35067469185941 0.41666666666667 0.00858442174604 32.065 > 55 57 S 0.35067469185941 0.75000000000000 0.00858442174604 32.065 > 55 58 S 0.14932530814059 0.25000000000000 0.50858442174604 32.065 > 58 59 S 0.14932530814059 0.58333333333333 0.50858442174604 32.065 > 58 60 S 0.14932530814059 0.91666666666667 0.50858442174604 32.065 > 58 61 S 0.77565836905288 0.08333333333333 0.18463896891477 32.065 > 61 62 S 0.77565836905288 0.41666666666667 0.18463896891477 32.065 > 61 63 S 0.77565836905288 0.75000000000000 0.18463896891477 32.065 > 61 64 S 0.72434163094712 0.25000000000000 0.68463896891477 32.065 > 64 65 S 0.72434163094712 0.58333333333333 0.68463896891477 32.065 > 64 66 S 0.72434163094712 0.91666666666667 0.68463896891477 32.065 > 64 67 S 0.27565836905288 0.08333333333333 0.31536103108523 32.065 > 67 68 S 0.27565836905288 0.41666666666667 0.31536103108523 32.065 > 67 69 S 0.27565836905288 0.75000000000000 0.31536103108523 32.065 > 67 70 S 0.22434163094712 0.25000000000000 0.81536103108523 32.065 > 70 71 S 0.22434163094712 0.58333333333333 0.81536103108523 32.065 > 70 72 S 0.22434163094712 0.91666666666667 0.81536103108523 32.065 > 70 73 S 0.55857794659176 0.08333333333333 0.41411398174561 32.065 > 73 74 S 0.55857794659176 0.41666666666667 0.41411398174561 32.065 > 73 75 S 0.55857794659176 0.75000000000000 0.41411398174561 32.065 > 73 76 S 0.94142205340824 0.25000000000000 0.91411398174561 32.065 > 76 77 S 0.94142205340824 0.58333333333333 0.91411398174561 32.065 > 76 78 S 0.94142205340824 0.91666666666667 0.91411398174561 32.065 > 76 79 S 0.05857794659176 0.08333333333333 0.08588601825438 32.065 > 79 80 S 0.05857794659176 0.41666666666667 0.08588601825438 32.065 > 79 81 S 0.05857794659176 0.75000000000000 0.08588601825438 32.065 > 79 82 S 0.44142205340824 0.25000000000000 0.58588601825439 32.065 > 82 83 S 0.44142205340824 0.58333333333333 0.58588601825439 32.065 > 82 84 S 0.44142205340824 0.91666666666667 0.58588601825439 32.065 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.8927596 0.0000000 0.0000000 0.0000000 6.9224557 0.0000000 0.0000000 0.0000000 6.6208985 -------------------------- Born effective charges -------------------------- 1 Ba 2.8495716 0.0000000 -0.0766418 0.0000000 2.5003676 0.0000000 -0.0338658 0.0000000 2.7466391 2 Ba 2.8495716 0.0000000 0.0766418 0.0000000 2.5003676 0.0000000 0.0338658 0.0000000 2.7466391 3 Ba 2.8495716 0.0000000 0.0766418 0.0000000 2.5003676 0.0000000 0.0338658 0.0000000 2.7466391 4 Ba 2.8495716 0.0000000 -0.0766418 0.0000000 2.5003676 0.0000000 -0.0338658 0.0000000 2.7466391 5 Nd 3.9068701 0.0000000 0.4271351 0.0000000 4.0707926 0.0000000 0.2551157 0.0000000 3.8804852 6 Nd 3.9068701 0.0000000 -0.4271351 0.0000000 4.0707926 0.0000000 -0.2551157 0.0000000 3.8804852 7 Nd 3.9068701 0.0000000 -0.4271351 0.0000000 4.0707926 0.0000000 -0.2551157 0.0000000 3.8804852 8 Nd 3.9068701 0.0000000 0.4271351 0.0000000 4.0707926 0.0000000 0.2551157 0.0000000 3.8804852 9 Nd 3.7770639 0.0000000 0.3571498 0.0000000 4.6639782 0.0000000 0.0845478 0.0000000 3.5982062 10 Nd 3.7770639 0.0000000 -0.3571498 0.0000000 4.6639782 0.0000000 -0.0845478 0.0000000 3.5982062 11 Nd 3.7770639 0.0000000 -0.3571498 0.0000000 4.6639782 0.0000000 -0.0845478 0.0000000 3.5982062 12 Nd 3.7770639 0.0000000 0.3571498 0.0000000 4.6639782 0.0000000 0.0845478 0.0000000 3.5982062 13 S -2.1973064 0.0000000 -0.4230186 0.0000000 -2.8622007 0.0000000 -0.5411332 0.0000000 -3.0308094 14 S -2.1973064 0.0000000 0.4230186 0.0000000 -2.8622007 0.0000000 0.5411332 0.0000000 -3.0308094 15 S -2.1973064 0.0000000 0.4230186 0.0000000 -2.8622007 0.0000000 0.5411332 0.0000000 -3.0308094 16 S -2.1973064 0.0000000 -0.4230186 0.0000000 -2.8622007 0.0000000 -0.5411332 0.0000000 -3.0308094 17 S -2.8288232 0.0000000 0.2273799 0.0000000 -2.7650801 0.0000000 0.1127829 0.0000000 -2.6475951 18 S -2.8288232 0.0000000 -0.2273799 0.0000000 -2.7650801 0.0000000 -0.1127829 0.0000000 -2.6475951 19 S -2.8288232 0.0000000 -0.2273799 0.0000000 -2.7650801 0.0000000 -0.1127829 0.0000000 -2.6475951 20 S -2.8288232 0.0000000 0.2273799 0.0000000 -2.7650801 0.0000000 0.1127829 0.0000000 -2.6475951 21 S -2.8909727 0.0000000 0.1739341 0.0000000 -2.8349625 0.0000000 0.1389447 0.0000000 -2.2760721 22 S -2.8909727 0.0000000 -0.1739341 0.0000000 -2.8349625 0.0000000 -0.1389447 0.0000000 -2.2760721 23 S -2.8909727 0.0000000 -0.1739341 0.0000000 -2.8349625 0.0000000 -0.1389447 0.0000000 -2.2760721 24 S -2.8909727 0.0000000 0.1739341 0.0000000 -2.8349625 0.0000000 0.1389447 0.0000000 -2.2760721 25 S -2.6164033 0.0000000 -0.1613182 0.0000000 -2.7728949 0.0000000 -0.2111096 0.0000000 -2.2708539 26 S -2.6164033 0.0000000 0.1613182 0.0000000 -2.7728949 0.0000000 0.2111096 0.0000000 -2.2708539 27 S -2.6164033 0.0000000 0.1613182 0.0000000 -2.7728949 0.0000000 0.2111096 0.0000000 -2.2708539 28 S -2.6164033 0.0000000 -0.1613182 0.0000000 -2.7728949 0.0000000 -0.2111096 0.0000000 -2.2708539 ---------------------------------------------------------------------------- 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[ 13, 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:15:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:15:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 11.719112310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.196304639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.755577089999999 Atomic positions (fractional): 1 Ba 0.26322738583756 0.25000000000000 0.65762736904287 137.327 2 Ba 0.23677261416244 0.75000000000000 0.15762736904287 137.327 3 Ba 0.76322738583756 0.25000000000000 0.84237263095713 137.327 4 Ba 0.73677261416244 0.75000000000000 0.34237263095713 137.327 5 Nd 0.60566361396026 0.25000000000000 0.59797823334738 144.242 6 Nd 0.89433638603974 0.75000000000000 0.09797823334738 144.242 7 Nd 0.10566361396026 0.25000000000000 0.90202176665262 144.242 8 Nd 0.39433638603974 0.75000000000000 0.40202176665262 144.242 9 Nd 0.56194847717594 0.25000000000000 0.10974888447900 144.242 10 Nd 0.93805152282406 0.75000000000000 0.60974888447900 144.242 11 Nd 0.06194847717594 0.25000000000000 0.39025111552100 144.242 12 Nd 0.43805152282406 0.75000000000000 0.89025111552100 144.242 13 S 0.00239952893951 0.25000000000000 0.71948039813690 32.065 14 S 0.49760047106049 0.75000000000000 0.21948039813690 32.065 15 S 0.50239952893951 0.25000000000000 0.78051960186310 32.065 16 S 0.99760047106049 0.75000000000000 0.28051960186310 32.065 17 S 0.85067469185941 0.25000000000000 0.49141557825396 32.065 18 S 0.64932530814059 0.75000000000000 0.99141557825396 32.065 19 S 0.35067469185941 0.25000000000000 0.00858442174604 32.065 20 S 0.14932530814059 0.75000000000000 0.50858442174604 32.065 21 S 0.77565836905288 0.25000000000000 0.18463896891477 32.065 22 S 0.72434163094712 0.75000000000000 0.68463896891477 32.065 23 S 0.27565836905288 0.25000000000000 0.31536103108523 32.065 24 S 0.22434163094712 0.75000000000000 0.81536103108523 32.065 25 S 0.55857794659176 0.25000000000000 0.41411398174561 32.065 26 S 0.94142205340824 0.75000000000000 0.91411398174561 32.065 27 S 0.05857794659176 0.25000000000000 0.08588601825438 32.065 28 S 0.44142205340824 0.75000000000000 0.58588601825439 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.719112310000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.588913919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.755577089999999 Atomic positions (fractional): 1 Ba 0.26322738583756 0.08333333333333 0.65762736904287 137.327 > 1 2 Ba 0.26322738583756 0.41666666666667 0.65762736904287 137.327 > 1 3 Ba 0.26322738583756 0.75000000000000 0.65762736904287 137.327 > 1 4 Ba 0.23677261416244 0.25000000000000 0.15762736904287 137.327 > 4 5 Ba 0.23677261416244 0.58333333333333 0.15762736904287 137.327 > 4 6 Ba 0.23677261416244 0.91666666666667 0.15762736904287 137.327 > 4 7 Ba 0.76322738583756 0.08333333333333 0.84237263095713 137.327 > 7 8 Ba 0.76322738583756 0.41666666666667 0.84237263095713 137.327 > 7 9 Ba 0.76322738583756 0.75000000000000 0.84237263095713 137.327 > 7 10 Ba 0.73677261416244 0.25000000000000 0.34237263095713 137.327 > 10 11 Ba 0.73677261416244 0.58333333333333 0.34237263095713 137.327 > 10 12 Ba 0.73677261416244 0.91666666666667 0.34237263095713 137.327 > 10 13 Nd 0.60566361396026 0.08333333333333 0.59797823334738 144.242 > 13 14 Nd 0.60566361396026 0.41666666666667 0.59797823334738 144.242 > 13 15 Nd 0.60566361396026 0.75000000000000 0.59797823334738 144.242 > 13 16 Nd 0.89433638603974 0.25000000000000 0.09797823334738 144.242 > 16 17 Nd 0.89433638603974 0.58333333333333 0.09797823334738 144.242 > 16 18 Nd 0.89433638603974 0.91666666666667 0.09797823334738 144.242 > 16 19 Nd 0.10566361396026 0.08333333333333 0.90202176665262 144.242 > 19 20 Nd 0.10566361396026 0.41666666666667 0.90202176665262 144.242 > 19 21 Nd 0.10566361396026 0.75000000000000 0.90202176665262 144.242 > 19 22 Nd 0.39433638603974 0.25000000000000 0.40202176665262 144.242 > 22 23 Nd 0.39433638603974 0.58333333333333 0.40202176665262 144.242 > 22 24 Nd 0.39433638603974 0.91666666666667 0.40202176665262 144.242 > 22 25 Nd 0.56194847717594 0.08333333333333 0.10974888447900 144.242 > 25 26 Nd 0.56194847717594 0.41666666666667 0.10974888447900 144.242 > 25 27 Nd 0.56194847717594 0.75000000000000 0.10974888447900 144.242 > 25 28 Nd 0.93805152282406 0.25000000000000 0.60974888447900 144.242 > 28 29 Nd 0.93805152282406 0.58333333333333 0.60974888447900 144.242 > 28 30 Nd 0.93805152282406 0.91666666666667 0.60974888447900 144.242 > 28 31 Nd 0.06194847717594 0.08333333333333 0.39025111552100 144.242 > 31 32 Nd 0.06194847717594 0.41666666666667 0.39025111552100 144.242 > 31 33 Nd 0.06194847717594 0.75000000000000 0.39025111552100 144.242 > 31 34 Nd 0.43805152282406 0.25000000000000 0.89025111552100 144.242 > 34 35 Nd 0.43805152282406 0.58333333333333 0.89025111552100 144.242 > 34 36 Nd 0.43805152282406 0.91666666666667 0.89025111552100 144.242 > 34 37 S 0.00239952893951 0.08333333333333 0.71948039813690 32.065 > 37 38 S 0.00239952893951 0.41666666666667 0.71948039813690 32.065 > 37 39 S 0.00239952893951 0.75000000000000 0.71948039813690 32.065 > 37 40 S 0.49760047106049 0.25000000000000 0.21948039813690 32.065 > 40 41 S 0.49760047106049 0.58333333333333 0.21948039813690 32.065 > 40 42 S 0.49760047106049 0.91666666666667 0.21948039813690 32.065 > 40 43 S 0.50239952893951 0.08333333333333 0.78051960186310 32.065 > 43 44 S 0.50239952893951 0.41666666666667 0.78051960186310 32.065 > 43 45 S 0.50239952893951 0.75000000000000 0.78051960186310 32.065 > 43 46 S 0.99760047106049 0.25000000000000 0.28051960186310 32.065 > 46 47 S 0.99760047106049 0.58333333333333 0.28051960186310 32.065 > 46 48 S 0.99760047106049 0.91666666666667 0.28051960186310 32.065 > 46 49 S 0.85067469185941 0.08333333333333 0.49141557825396 32.065 > 49 50 S 0.85067469185941 0.41666666666667 0.49141557825396 32.065 > 49 51 S 0.85067469185941 0.75000000000000 0.49141557825396 32.065 > 49 52 S 0.64932530814059 0.25000000000000 0.99141557825396 32.065 > 52 53 S 0.64932530814059 0.58333333333333 0.99141557825396 32.065 > 52 54 S 0.64932530814059 0.91666666666667 0.99141557825396 32.065 > 52 55 S 0.35067469185941 0.08333333333333 0.00858442174604 32.065 > 55 56 S 0.35067469185941 0.41666666666667 0.00858442174604 32.065 > 55 57 S 0.35067469185941 0.75000000000000 0.00858442174604 32.065 > 55 58 S 0.14932530814059 0.25000000000000 0.50858442174604 32.065 > 58 59 S 0.14932530814059 0.58333333333333 0.50858442174604 32.065 > 58 60 S 0.14932530814059 0.91666666666667 0.50858442174604 32.065 > 58 61 S 0.77565836905288 0.08333333333333 0.18463896891477 32.065 > 61 62 S 0.77565836905288 0.41666666666667 0.18463896891477 32.065 > 61 63 S 0.77565836905288 0.75000000000000 0.18463896891477 32.065 > 61 64 S 0.72434163094712 0.25000000000000 0.68463896891477 32.065 > 64 65 S 0.72434163094712 0.58333333333333 0.68463896891477 32.065 > 64 66 S 0.72434163094712 0.91666666666667 0.68463896891477 32.065 > 64 67 S 0.27565836905288 0.08333333333333 0.31536103108523 32.065 > 67 68 S 0.27565836905288 0.41666666666667 0.31536103108523 32.065 > 67 69 S 0.27565836905288 0.75000000000000 0.31536103108523 32.065 > 67 70 S 0.22434163094712 0.25000000000000 0.81536103108523 32.065 > 70 71 S 0.22434163094712 0.58333333333333 0.81536103108523 32.065 > 70 72 S 0.22434163094712 0.91666666666667 0.81536103108523 32.065 > 70 73 S 0.55857794659176 0.08333333333333 0.41411398174561 32.065 > 73 74 S 0.55857794659176 0.41666666666667 0.41411398174561 32.065 > 73 75 S 0.55857794659176 0.75000000000000 0.41411398174561 32.065 > 73 76 S 0.94142205340824 0.25000000000000 0.91411398174561 32.065 > 76 77 S 0.94142205340824 0.58333333333333 0.91411398174561 32.065 > 76 78 S 0.94142205340824 0.91666666666667 0.91411398174561 32.065 > 76 79 S 0.05857794659176 0.08333333333333 0.08588601825438 32.065 > 79 80 S 0.05857794659176 0.41666666666667 0.08588601825438 32.065 > 79 81 S 0.05857794659176 0.75000000000000 0.08588601825438 32.065 > 79 82 S 0.44142205340824 0.25000000000000 0.58588601825439 32.065 > 82 83 S 0.44142205340824 0.58333333333333 0.58588601825439 32.065 > 82 84 S 0.44142205340824 0.91666666666667 0.58588601825439 32.065 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.8927596 0.0000000 0.0000000 0.0000000 6.9224557 0.0000000 0.0000000 0.0000000 6.6208985 -------------------------- Born effective charges -------------------------- 1 Ba 2.8495716 0.0000000 -0.0766418 0.0000000 2.5003676 0.0000000 -0.0338658 0.0000000 2.7466391 2 Ba 2.8495716 0.0000000 0.0766418 0.0000000 2.5003676 0.0000000 0.0338658 0.0000000 2.7466391 3 Ba 2.8495716 0.0000000 0.0766418 0.0000000 2.5003676 0.0000000 0.0338658 0.0000000 2.7466391 4 Ba 2.8495716 0.0000000 -0.0766418 0.0000000 2.5003676 0.0000000 -0.0338658 0.0000000 2.7466391 5 Nd 3.9068701 0.0000000 0.4271351 0.0000000 4.0707926 0.0000000 0.2551157 0.0000000 3.8804852 6 Nd 3.9068701 0.0000000 -0.4271351 0.0000000 4.0707926 0.0000000 -0.2551157 0.0000000 3.8804852 7 Nd 3.9068701 0.0000000 -0.4271351 0.0000000 4.0707926 0.0000000 -0.2551157 0.0000000 3.8804852 8 Nd 3.9068701 0.0000000 0.4271351 0.0000000 4.0707926 0.0000000 0.2551157 0.0000000 3.8804852 9 Nd 3.7770639 0.0000000 0.3571498 0.0000000 4.6639782 0.0000000 0.0845478 0.0000000 3.5982062 10 Nd 3.7770639 0.0000000 -0.3571498 0.0000000 4.6639782 0.0000000 -0.0845478 0.0000000 3.5982062 11 Nd 3.7770639 0.0000000 -0.3571498 0.0000000 4.6639782 0.0000000 -0.0845478 0.0000000 3.5982062 12 Nd 3.7770639 0.0000000 0.3571498 0.0000000 4.6639782 0.0000000 0.0845478 0.0000000 3.5982062 13 S -2.1973064 0.0000000 -0.4230186 0.0000000 -2.8622007 0.0000000 -0.5411332 0.0000000 -3.0308094 14 S -2.1973064 0.0000000 0.4230186 0.0000000 -2.8622007 0.0000000 0.5411332 0.0000000 -3.0308094 15 S -2.1973064 0.0000000 0.4230186 0.0000000 -2.8622007 0.0000000 0.5411332 0.0000000 -3.0308094 16 S -2.1973064 0.0000000 -0.4230186 0.0000000 -2.8622007 0.0000000 -0.5411332 0.0000000 -3.0308094 17 S -2.8288232 0.0000000 0.2273799 0.0000000 -2.7650801 0.0000000 0.1127829 0.0000000 -2.6475951 18 S -2.8288232 0.0000000 -0.2273799 0.0000000 -2.7650801 0.0000000 -0.1127829 0.0000000 -2.6475951 19 S -2.8288232 0.0000000 -0.2273799 0.0000000 -2.7650801 0.0000000 -0.1127829 0.0000000 -2.6475951 20 S -2.8288232 0.0000000 0.2273799 0.0000000 -2.7650801 0.0000000 0.1127829 0.0000000 -2.6475951 21 S -2.8909727 0.0000000 0.1739341 0.0000000 -2.8349625 0.0000000 0.1389447 0.0000000 -2.2760721 22 S -2.8909727 0.0000000 -0.1739341 0.0000000 -2.8349625 0.0000000 -0.1389447 0.0000000 -2.2760721 23 S -2.8909727 0.0000000 -0.1739341 0.0000000 -2.8349625 0.0000000 -0.1389447 0.0000000 -2.2760721 24 S -2.8909727 0.0000000 0.1739341 0.0000000 -2.8349625 0.0000000 0.1389447 0.0000000 -2.2760721 25 S -2.6164033 0.0000000 -0.1613182 0.0000000 -2.7728949 0.0000000 -0.2111096 0.0000000 -2.2708539 26 S -2.6164033 0.0000000 0.1613182 0.0000000 -2.7728949 0.0000000 0.2111096 0.0000000 -2.2708539 27 S -2.6164033 0.0000000 0.1613182 0.0000000 -2.7728949 0.0000000 0.2111096 0.0000000 -2.2708539 28 S -2.6164033 0.0000000 -0.1613182 0.0000000 -2.7728949 0.0000000 -0.2111096 0.0000000 -2.2708539 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 4 12 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: 0.46, Number of G-points: 281, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.291 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.897 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.976 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.042 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.478 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.196 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.955 ( 0.000 0.000 0.000) 0.000 4.404 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 4.724 ( 0.000 0.000 0.000) 0.000 4.760 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.951 ( 0.000 0.000 0.000) 0.000 4.959 ( 0.000 0.000 0.000) 0.000 5.202 ( 0.000 0.000 0.000) 0.000 5.230 ( 0.000 0.000 0.000) 0.000 5.365 ( 0.000 0.000 0.000) 0.000 5.415 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.794 ( 0.000 0.000 0.000) 0.000 5.852 ( 0.000 0.000 0.000) 0.000 5.855 ( 0.000 0.000 0.000) 0.000 5.930 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.050 ( 0.000 0.000 0.000) 0.000 6.285 ( 0.000 0.000 0.000) 0.000 6.394 ( 0.000 0.000 0.000) 0.000 6.427 ( 0.000 0.000 0.000) 0.000 6.544 ( 0.000 0.000 0.000) 0.000 6.593 ( 0.000 0.000 0.000) 0.000 6.681 ( 0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 6.800 ( 0.000 0.000 0.000) 0.000 6.831 ( 0.000 0.000 0.000) 0.000 6.909 ( 0.000 0.000 0.000) 0.000 6.934 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 6.978 ( 0.000 0.000 0.000) 0.000 7.005 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.260 ( 0.000 0.000 0.000) 0.000 7.294 ( 0.000 0.000 0.000) 0.000 7.354 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.472 ( 0.000 0.000 0.000) 0.000 7.781 ( 0.000 0.000 0.000) 0.000 7.902 ( 0.000 0.000 0.000) 0.000 7.906 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.299 ( 0.000 0.000 0.000) 0.000 8.700 ( 0.000 0.000 0.000) 0.000 8.915 ( 0.000 0.000 0.000) 0.000 8.969 ( 0.000 0.000 0.000) 0.000 8.997 ( 0.000 0.000 0.000) 0.000 9.080 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 21.373 0.000 0.000) 21.373 0.562 ( 25.721 0.000 0.000) 25.721 0.794 ( 34.450 0.000 0.000) 34.450 1.271 ( -11.977 0.000 0.000) 11.977 1.496 ( -13.832 0.000 0.000) 13.832 1.515 ( -0.451 0.000 0.000) 0.451 1.532 ( 15.905 0.000 0.000) 15.905 1.677 ( 5.128 0.000 0.000) 5.128 1.727 ( -5.423 0.000 0.000) 5.423 1.758 ( -1.931 0.000 0.000) 1.931 1.834 ( -2.277 0.000 0.000) 2.277 1.935 ( -3.285 0.000 0.000) 3.285 2.052 ( -1.919 0.000 0.000) 1.919 2.061 ( -8.048 0.000 0.000) 8.048 2.193 ( 3.792 0.000 0.000) 3.792 2.257 ( -0.398 0.000 0.000) 0.398 2.261 ( 14.960 0.000 0.000) 14.960 2.323 ( 5.198 0.000 0.000) 5.198 2.356 ( 1.128 0.000 0.000) 1.128 2.392 ( -5.572 0.000 0.000) 5.572 2.443 ( 5.617 0.000 0.000) 5.617 2.473 ( -7.351 0.000 0.000) 7.351 2.514 ( -1.873 0.000 0.000) 1.873 2.607 ( -2.056 0.000 0.000) 2.056 2.737 ( -0.215 0.000 0.000) 0.215 2.767 ( -10.360 0.000 0.000) 10.360 2.850 ( 7.407 0.000 0.000) 7.407 2.998 ( -8.232 0.000 0.000) 8.232 3.208 ( -5.894 0.000 0.000) 5.894 3.427 ( -11.981 0.000 0.000) 11.981 3.467 ( -0.994 0.000 0.000) 0.994 3.536 ( 2.494 0.000 0.000) 2.494 3.536 ( -2.232 0.000 0.000) 2.232 3.691 ( -0.434 0.000 0.000) 0.434 4.147 ( 8.572 0.000 0.000) 8.572 4.375 ( -2.788 0.000 0.000) 2.788 4.709 ( 0.946 0.000 0.000) 0.946 4.729 ( -1.802 0.000 0.000) 1.802 4.803 ( 3.770 0.000 0.000) 3.770 4.883 ( 2.289 0.000 0.000) 2.289 4.965 ( 1.088 0.000 0.000) 1.088 4.970 ( 0.838 0.000 0.000) 0.838 5.195 ( -0.532 0.000 0.000) 0.532 5.216 ( -1.206 0.000 0.000) 1.206 5.452 ( 6.298 0.000 0.000) 6.298 5.514 ( 3.182 0.000 0.000) 3.182 5.692 ( 0.782 0.000 0.000) 0.782 5.804 ( -2.883 0.000 0.000) 2.883 5.864 ( 1.819 0.000 0.000) 1.819 5.925 ( 9.778 0.000 0.000) 9.778 5.973 ( 4.947 0.000 0.000) 4.947 6.018 ( 0.427 0.000 0.000) 0.427 6.043 ( -0.555 0.000 0.000) 0.555 6.166 ( -6.034 0.000 0.000) 6.034 6.402 ( 0.657 0.000 0.000) 0.657 6.425 ( -0.176 0.000 0.000) 0.176 6.519 ( -10.207 0.000 0.000) 10.207 6.546 ( 0.298 0.000 0.000) 0.298 6.581 ( -0.993 0.000 0.000) 0.993 6.609 ( -13.250 0.000 0.000) 13.250 6.791 ( 0.704 0.000 0.000) 0.704 6.826 ( -0.545 0.000 0.000) 0.545 6.832 ( 4.840 0.000 0.000) 4.840 6.919 ( 0.910 0.000 0.000) 0.910 6.941 ( 0.592 0.000 0.000) 0.592 6.963 ( -0.746 0.000 0.000) 0.746 6.972 ( -0.524 0.000 0.000) 0.524 7.037 ( -0.296 0.000 0.000) 0.296 7.123 ( 4.858 0.000 0.000) 4.858 7.231 ( -3.284 0.000 0.000) 3.284 7.364 ( 2.785 0.000 0.000) 2.785 7.445 ( -0.801 0.000 0.000) 0.801 7.550 ( 5.274 0.000 0.000) 5.274 7.739 ( -3.225 0.000 0.000) 3.225 7.910 ( 0.418 0.000 0.000) 0.418 7.918 ( 0.925 0.000 0.000) 0.925 8.147 ( 0.890 0.000 0.000) 0.890 8.257 ( -2.102 0.000 0.000) 2.102 8.711 ( 0.879 0.000 0.000) 0.879 8.818 ( -4.548 0.000 0.000) 4.548 8.899 ( -0.608 0.000 0.000) 0.608 8.933 ( -1.183 0.000 0.000) 1.183 9.086 ( 3.586 0.000 0.000) 3.586 9.103 ( 1.553 0.000 0.000) 1.553 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -18.458 0.000 0.000) 18.458 0.900 ( 18.458 0.000 0.000) 18.458 1.083 ( -22.718 0.000 0.000) 22.718 1.083 ( 22.718 0.000 0.000) 22.718 1.418 ( -15.809 0.000 0.000) 15.809 1.418 ( 15.809 0.000 0.000) 15.809 1.696 ( -5.917 0.000 0.000) 5.917 1.696 ( 5.917 0.000 0.000) 5.917 1.777 ( -0.679 0.000 0.000) 0.679 1.777 ( 0.679 0.000 0.000) 0.679 1.884 ( -11.882 0.000 0.000) 11.882 1.884 ( 11.882 0.000 0.000) 11.882 1.901 ( -3.781 0.000 0.000) 3.781 1.901 ( 3.781 0.000 0.000) 3.781 2.240 ( -1.227 0.000 0.000) 1.227 2.240 ( 1.227 0.000 0.000) 1.227 2.314 ( -2.610 0.000 0.000) 2.610 2.314 ( 2.610 0.000 0.000) 2.610 2.444 ( -4.832 0.000 0.000) 4.832 2.444 ( 4.832 0.000 0.000) 4.832 2.506 ( -6.515 0.000 0.000) 6.515 2.506 ( 6.515 0.000 0.000) 6.515 2.544 ( -3.831 0.000 0.000) 3.831 2.544 ( 3.831 0.000 0.000) 3.831 2.605 ( -8.570 0.000 0.000) 8.570 2.605 ( 8.570 0.000 0.000) 8.570 3.019 ( -7.367 0.000 0.000) 7.367 3.019 ( 7.367 0.000 0.000) 7.367 3.079 ( -12.576 0.000 0.000) 12.576 3.079 ( 12.576 0.000 0.000) 12.576 3.506 ( -1.485 0.000 0.000) 1.485 3.506 ( 1.485 0.000 0.000) 1.485 3.639 ( -4.143 0.000 0.000) 4.143 3.639 ( 4.143 0.000 0.000) 4.143 4.289 ( -5.204 0.000 0.000) 5.204 4.289 ( 5.204 0.000 0.000) 5.204 4.716 ( -0.019 0.000 0.000) 0.019 4.716 ( 0.019 0.000 0.000) 0.019 4.881 ( -2.444 0.000 0.000) 2.444 4.881 ( 2.444 0.000 0.000) 2.444 4.981 ( -0.072 0.000 0.000) 0.072 4.981 ( 0.072 0.000 0.000) 0.072 5.193 ( -0.588 0.000 0.000) 0.588 5.193 ( 0.588 0.000 0.000) 0.588 5.548 ( -1.289 0.000 0.000) 1.289 5.548 ( 1.289 0.000 0.000) 1.289 5.737 ( -3.117 0.000 0.000) 3.117 5.737 ( 3.117 0.000 0.000) 3.117 5.949 ( -6.034 0.000 0.000) 6.034 5.949 ( 6.034 0.000 0.000) 6.034 6.030 ( -0.661 0.000 0.000) 0.661 6.030 ( 0.661 0.000 0.000) 0.661 6.119 ( -3.760 0.000 0.000) 3.760 6.119 ( 3.760 0.000 0.000) 3.760 6.379 ( -3.047 0.000 0.000) 3.047 6.379 ( 3.047 0.000 0.000) 3.047 6.417 ( -0.616 0.000 0.000) 0.616 6.417 ( 0.616 0.000 0.000) 0.616 6.559 ( -0.920 0.000 0.000) 0.920 6.559 ( 0.920 0.000 0.000) 0.920 6.809 ( -0.917 0.000 0.000) 0.917 6.809 ( 0.917 0.000 0.000) 0.917 6.942 ( -1.117 0.000 0.000) 1.117 6.942 ( 1.117 0.000 0.000) 1.117 6.957 ( -0.835 0.000 0.000) 0.835 6.957 ( 0.835 0.000 0.000) 0.835 6.957 ( -6.135 0.000 0.000) 6.135 6.957 ( 6.135 0.000 0.000) 6.135 7.185 ( -1.401 0.000 0.000) 1.401 7.185 ( 1.401 0.000 0.000) 1.401 7.420 ( -1.853 0.000 0.000) 1.853 7.420 ( 1.853 0.000 0.000) 1.853 7.657 ( -4.449 0.000 0.000) 4.449 7.657 ( 4.449 0.000 0.000) 4.449 7.921 ( -0.443 0.000 0.000) 0.443 7.921 ( 0.443 0.000 0.000) 0.443 8.195 ( -3.202 0.000 0.000) 3.202 8.195 ( 3.202 0.000 0.000) 3.202 8.741 ( -2.357 0.000 0.000) 2.357 8.741 ( 2.357 0.000 0.000) 2.357 8.908 ( -1.130 0.000 0.000) 1.130 8.908 ( 1.130 0.000 0.000) 1.130 9.124 ( -0.033 0.000 0.000) 0.033 9.124 ( 0.033 0.000 0.000) 0.033 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 25.936 0.000) 25.936 0.565 ( 0.000 27.801 0.000) 27.801 0.898 ( 0.000 44.658 0.000) 44.658 1.353 ( 0.000 5.921 0.000) 5.921 1.429 ( 0.000 3.218 0.000) 3.218 1.533 ( 0.000 1.482 0.000) 1.482 1.631 ( 0.000 1.818 0.000) 1.818 1.668 ( 0.000 4.218 0.000) 4.218 1.814 ( 0.000 -5.684 0.000) 5.684 1.900 ( 0.000 0.764 0.000) 0.764 1.903 ( 0.000 3.781 0.000) 3.781 1.925 ( 0.000 4.870 0.000) 4.870 1.986 ( 0.000 2.281 0.000) 2.281 2.137 ( 0.000 11.427 0.000) 11.427 2.198 ( 0.000 2.277 0.000) 2.277 2.320 ( 0.000 4.160 0.000) 4.160 2.351 ( 0.000 14.134 0.000) 14.134 2.366 ( 0.000 0.225 0.000) 0.225 2.385 ( 0.000 6.511 0.000) 6.511 2.419 ( 0.000 15.117 0.000) 15.117 2.470 ( 0.000 -0.729 0.000) 0.729 2.543 ( 0.000 1.953 0.000) 1.953 2.650 ( 0.000 1.951 0.000) 1.951 2.742 ( 0.000 12.117 0.000) 12.117 2.802 ( 0.000 8.201 0.000) 8.201 2.865 ( 0.000 10.227 0.000) 10.227 2.928 ( 0.000 2.806 0.000) 2.806 3.125 ( 0.000 -1.523 0.000) 1.523 3.192 ( 0.000 -0.398 0.000) 0.398 3.364 ( 0.000 -3.363 0.000) 3.363 3.470 ( 0.000 3.201 0.000) 3.201 3.552 ( 0.000 -3.491 0.000) 3.491 3.568 ( 0.000 -2.257 0.000) 2.257 3.773 ( 0.000 -0.533 0.000) 0.533 3.924 ( 0.000 -2.757 0.000) 2.757 4.338 ( 0.000 -6.540 0.000) 6.540 4.679 ( 0.000 -0.584 0.000) 0.584 4.732 ( 0.000 0.921 0.000) 0.921 4.735 ( 0.000 -1.699 0.000) 1.699 4.788 ( 0.000 -1.367 0.000) 1.367 5.074 ( 0.000 9.409 0.000) 9.409 5.210 ( 0.000 -0.110 0.000) 0.110 5.232 ( 0.000 -0.272 0.000) 0.272 5.334 ( 0.000 -3.105 0.000) 3.105 5.478 ( 0.000 10.623 0.000) 10.623 5.489 ( 0.000 7.639 0.000) 7.639 5.565 ( 0.000 7.646 0.000) 7.646 5.697 ( 0.000 -0.239 0.000) 0.239 5.783 ( 0.000 -1.108 0.000) 1.108 5.821 ( 0.000 -2.289 0.000) 2.289 5.850 ( 0.000 -0.506 0.000) 0.506 5.901 ( 0.000 -2.998 0.000) 2.998 6.055 ( 0.000 0.487 0.000) 0.487 6.187 ( 0.000 -6.588 0.000) 6.588 6.392 ( 0.000 0.397 0.000) 0.397 6.436 ( 0.000 3.484 0.000) 3.484 6.507 ( 0.000 4.633 0.000) 4.633 6.627 ( 0.000 -4.634 0.000) 4.634 6.654 ( 0.000 5.352 0.000) 5.352 6.715 ( 0.000 -5.555 0.000) 5.555 6.763 ( 0.000 -6.695 0.000) 6.695 6.808 ( 0.000 2.343 0.000) 2.343 6.846 ( 0.000 -4.751 0.000) 4.751 6.929 ( 0.000 -1.952 0.000) 1.952 6.959 ( 0.000 -0.345 0.000) 0.345 6.973 ( 0.000 2.370 0.000) 2.370 7.017 ( 0.000 0.595 0.000) 0.595 7.107 ( 0.000 3.802 0.000) 3.802 7.261 ( 0.000 -0.320 0.000) 0.320 7.327 ( 0.000 2.602 0.000) 2.602 7.402 ( 0.000 3.527 0.000) 3.527 7.475 ( 0.000 2.323 0.000) 2.323 7.490 ( 0.000 1.531 0.000) 1.531 7.738 ( 0.000 -4.063 0.000) 4.063 7.839 ( 0.000 -6.124 0.000) 6.124 7.859 ( 0.000 -4.468 0.000) 4.468 8.280 ( 0.000 0.115 0.000) 0.115 8.292 ( 0.000 -1.046 0.000) 1.046 8.679 ( 0.000 -1.857 0.000) 1.857 8.856 ( 0.000 -5.651 0.000) 5.651 8.866 ( 0.000 -4.463 0.000) 4.463 8.943 ( 0.000 -2.482 0.000) 2.482 8.969 ( 0.000 -2.712 0.000) 2.712 9.028 ( 0.000 -5.082 0.000) 5.082 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 15.121 13.732 0.000) 20.426 0.723 ( 12.721 20.509 0.000) 24.134 1.225 ( 17.095 27.460 0.000) 32.346 1.319 ( -4.301 7.660 0.000) 8.785 1.498 ( -16.747 -0.779 0.000) 16.765 1.559 ( 1.449 4.226 0.000) 4.467 1.579 ( 15.460 5.798 0.000) 16.512 1.704 ( 1.920 -0.077 0.000) 1.922 1.723 ( 5.161 3.543 0.000) 6.259 1.769 ( -5.083 4.304 0.000) 6.660 1.857 ( -2.175 1.281 0.000) 2.524 1.997 ( -3.648 5.428 0.000) 6.540 2.032 ( 0.509 0.844 0.000) 0.986 2.164 ( -7.103 6.333 0.000) 9.517 2.290 ( 10.135 4.653 0.000) 11.152 2.320 ( 5.994 0.635 0.000) 6.028 2.361 ( 2.531 9.064 0.000) 9.411 2.368 ( -4.067 4.499 0.000) 6.065 2.373 ( 0.773 6.471 0.000) 6.517 2.450 ( 0.915 10.290 0.000) 10.331 2.498 ( 5.226 5.194 0.000) 7.368 2.548 ( -1.101 2.814 0.000) 3.022 2.607 ( -10.316 12.093 0.000) 15.895 2.618 ( -3.279 1.643 0.000) 3.668 2.818 ( -7.668 4.998 0.000) 9.153 2.822 ( 0.189 8.465 0.000) 8.467 2.935 ( 6.243 8.426 0.000) 10.487 2.992 ( -7.311 -0.488 0.000) 7.327 3.181 ( -3.845 -0.860 0.000) 3.940 3.425 ( -1.054 -1.243 0.000) 1.630 3.449 ( -7.629 -0.545 0.000) 7.648 3.501 ( -1.399 -3.140 0.000) 3.437 3.556 ( -0.959 2.363 0.000) 2.550 3.642 ( 1.422 -3.721 0.000) 3.984 4.108 ( 8.301 -3.730 0.000) 9.100 4.316 ( -2.158 -5.916 0.000) 6.297 4.693 ( 0.622 -0.808 0.000) 1.020 4.703 ( -1.228 -0.521 0.000) 1.333 4.770 ( 2.913 -2.154 0.000) 3.623 4.811 ( 1.299 -2.372 0.000) 2.705 5.090 ( 1.752 9.283 0.000) 9.447 5.187 ( -0.432 8.169 0.000) 8.181 5.261 ( 1.264 2.803 0.000) 3.075 5.275 ( -2.007 7.408 0.000) 7.675 5.510 ( 2.811 6.463 0.000) 7.048 5.528 ( 1.770 1.952 0.000) 2.635 5.697 ( 1.135 0.733 0.000) 1.351 5.748 ( 5.628 -5.168 0.000) 7.641 5.835 ( 1.823 -2.509 0.000) 3.101 5.841 ( 2.780 -3.215 0.000) 4.250 5.897 ( 8.423 -2.465 0.000) 8.776 5.980 ( 3.746 -3.601 0.000) 5.196 6.040 ( -0.866 -0.061 0.000) 0.868 6.115 ( -3.399 -3.606 0.000) 4.955 6.401 ( -0.884 -2.226 0.000) 2.395 6.447 ( 0.750 3.750 0.000) 3.824 6.484 ( -1.985 3.768 0.000) 4.259 6.571 ( -3.706 -1.972 0.000) 4.198 6.575 ( -11.093 -3.017 0.000) 11.495 6.621 ( -3.825 1.700 0.000) 4.186 6.746 ( 0.580 -4.019 0.000) 4.061 6.777 ( -1.842 1.363 0.000) 2.291 6.860 ( 0.932 -4.108 0.000) 4.213 6.901 ( -2.143 -1.532 0.000) 2.635 6.939 ( -0.024 0.508 0.000) 0.509 6.977 ( 0.130 1.257 0.000) 1.264 7.099 ( 2.496 2.962 0.000) 3.873 7.141 ( -0.572 6.235 0.000) 6.261 7.173 ( -2.260 6.569 0.000) 6.946 7.243 ( -1.797 0.142 0.000) 1.802 7.400 ( 1.215 3.297 0.000) 3.513 7.471 ( -1.047 2.900 0.000) 3.083 7.552 ( 4.153 -0.093 0.000) 4.154 7.704 ( -2.744 -3.657 0.000) 4.571 7.862 ( 1.280 -5.596 0.000) 5.741 7.864 ( 0.445 -4.455 0.000) 4.477 8.223 ( -2.338 4.211 0.000) 4.817 8.263 ( -1.460 0.720 0.000) 1.628 8.682 ( -0.037 -2.845 0.000) 2.845 8.768 ( -5.300 -4.713 0.000) 7.092 8.846 ( 0.071 -5.004 0.000) 5.004 8.908 ( -1.582 -2.383 0.000) 2.860 9.042 ( 3.282 -3.982 0.000) 5.160 9.052 ( 1.687 -4.837 0.000) 5.123 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -0.223 6.996 0.000) 6.999 0.991 ( 0.223 6.996 0.000) 6.999 1.098 ( -7.496 6.129 0.000) 9.683 1.098 ( 7.496 6.129 0.000) 9.683 1.568 ( -5.327 10.581 0.000) 11.847 1.568 ( 5.327 10.581 0.000) 11.847 1.699 ( -2.277 3.670 0.000) 4.319 1.699 ( 2.277 3.670 0.000) 4.319 1.841 ( -4.017 -2.292 0.000) 4.625 1.841 ( 4.017 -2.292 0.000) 4.625 1.916 ( -1.037 6.431 0.000) 6.514 1.916 ( 1.037 6.431 0.000) 6.514 2.005 ( -13.892 12.301 0.000) 18.555 2.005 ( 13.892 12.301 0.000) 18.555 2.288 ( -2.493 3.920 0.000) 4.646 2.288 ( 2.493 3.920 0.000) 4.646 2.427 ( -2.358 10.590 0.000) 10.849 2.427 ( 2.358 10.590 0.000) 10.849 2.476 ( -5.565 0.660 0.000) 5.604 2.476 ( 5.565 0.660 0.000) 5.604 2.496 ( -6.888 3.090 0.000) 7.549 2.496 ( 6.888 3.090 0.000) 7.549 2.552 ( -2.936 3.298 0.000) 4.415 2.552 ( 2.936 3.298 0.000) 4.415 2.730 ( -2.887 9.128 0.000) 9.574 2.730 ( 2.887 9.128 0.000) 9.574 3.030 ( -7.520 1.635 0.000) 7.696 3.030 ( 7.520 1.635 0.000) 7.696 3.136 ( -12.123 5.941 0.000) 13.500 3.136 ( 12.123 5.941 0.000) 13.500 3.483 ( -1.150 -2.192 0.000) 2.475 3.483 ( 1.150 -2.192 0.000) 2.475 3.617 ( -2.970 -2.056 0.000) 3.612 3.617 ( 2.970 -2.056 0.000) 3.612 4.243 ( -4.682 -4.593 0.000) 6.558 4.243 ( 4.682 -4.593 0.000) 6.558 4.695 ( -0.155 -0.938 0.000) 0.951 4.695 ( 0.155 -0.938 0.000) 0.951 4.820 ( -0.940 -3.098 0.000) 3.238 4.820 ( 0.940 -3.098 0.000) 3.238 5.146 ( -3.118 10.895 0.000) 11.332 5.146 ( 3.118 10.895 0.000) 11.332 5.265 ( -0.435 5.792 0.000) 5.808 5.265 ( 0.435 5.792 0.000) 5.808 5.554 ( -0.241 1.045 0.000) 1.072 5.554 ( 0.241 1.045 0.000) 1.072 5.741 ( -2.413 0.740 0.000) 2.523 5.741 ( 2.413 0.740 0.000) 2.523 5.912 ( -5.000 -3.374 0.000) 6.032 5.912 ( 5.000 -3.374 0.000) 6.032 5.950 ( -3.337 -5.797 0.000) 6.689 5.950 ( 3.337 -5.797 0.000) 6.689 6.134 ( -4.903 0.200 0.000) 4.907 6.134 ( 4.903 0.200 0.000) 4.907 6.342 ( -4.706 -2.805 0.000) 5.478 6.342 ( 4.706 -2.805 0.000) 5.478 6.464 ( -0.315 3.580 0.000) 3.593 6.464 ( 0.315 3.580 0.000) 3.593 6.563 ( -2.015 -0.333 0.000) 2.043 6.563 ( 2.015 -0.333 0.000) 2.043 6.752 ( -0.400 -1.203 0.000) 1.268 6.752 ( 0.400 -1.203 0.000) 1.268 6.876 ( -0.533 -2.829 0.000) 2.879 6.876 ( 0.533 -2.829 0.000) 2.879 6.958 ( -1.367 1.143 0.000) 1.782 6.958 ( 1.367 1.143 0.000) 1.782 7.111 ( -0.180 6.630 0.000) 6.633 7.111 ( 0.180 6.630 0.000) 6.633 7.209 ( -1.400 1.411 0.000) 1.988 7.209 ( 1.400 1.411 0.000) 1.988 7.439 ( -1.837 2.299 0.000) 2.943 7.439 ( 1.837 2.299 0.000) 2.943 7.637 ( -3.587 -2.230 0.000) 4.224 7.637 ( 3.587 -2.230 0.000) 4.224 7.873 ( -0.184 -4.806 0.000) 4.810 7.873 ( 0.184 -4.806 0.000) 4.810 8.225 ( -1.725 2.668 0.000) 3.177 8.225 ( 1.725 2.668 0.000) 3.177 8.692 ( -1.724 -4.876 0.000) 5.172 8.692 ( 1.724 -4.876 0.000) 5.172 8.871 ( -1.801 -3.409 0.000) 3.856 8.871 ( 1.801 -3.409 0.000) 3.856 9.076 ( -0.055 -4.498 0.000) 4.499 9.076 ( 0.055 -4.498 0.000) 4.499 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 0.000 23.953 0.000) 23.953 1.090 ( 0.000 24.659 0.000) 24.659 1.499 ( 0.000 9.241 0.000) 9.241 1.505 ( 0.000 3.508 0.000) 3.508 1.572 ( 0.000 2.736 0.000) 2.736 1.691 ( 0.000 5.359 0.000) 5.359 1.766 ( 0.000 40.684 0.000) 40.684 1.769 ( 0.000 6.469 0.000) 6.469 1.799 ( 0.000 3.927 0.000) 3.927 1.936 ( 0.000 2.881 0.000) 2.881 2.013 ( 0.000 6.949 0.000) 6.949 2.062 ( 0.000 5.543 0.000) 5.543 2.090 ( 0.000 9.554 0.000) 9.554 2.207 ( 0.000 0.166 0.000) 0.166 2.348 ( 0.000 -1.571 0.000) 1.571 2.388 ( 0.000 10.561 0.000) 10.561 2.419 ( 0.000 5.382 0.000) 5.382 2.462 ( 0.000 1.672 0.000) 1.672 2.566 ( 0.000 11.448 0.000) 11.448 2.590 ( 0.000 3.283 0.000) 3.283 2.642 ( 0.000 11.061 0.000) 11.061 2.707 ( 0.000 3.987 0.000) 3.987 2.831 ( 0.000 23.317 0.000) 23.317 2.997 ( 0.000 3.386 0.000) 3.386 3.001 ( 0.000 8.980 0.000) 8.980 3.028 ( 0.000 15.194 0.000) 15.194 3.113 ( 0.000 12.373 0.000) 12.373 3.116 ( 0.000 4.438 0.000) 4.438 3.182 ( 0.000 0.552 0.000) 0.552 3.281 ( 0.000 -4.626 0.000) 4.626 3.470 ( 0.000 -3.507 0.000) 3.507 3.517 ( 0.000 -2.016 0.000) 2.016 3.571 ( 0.000 6.743 0.000) 6.743 3.764 ( 0.000 -0.088 0.000) 0.088 3.860 ( 0.000 -3.383 0.000) 3.383 4.155 ( 0.000 -11.526 0.000) 11.526 4.680 ( 0.000 0.776 0.000) 0.776 4.720 ( 0.000 0.458 0.000) 0.458 4.761 ( 0.000 -1.151 0.000) 1.151 4.762 ( 0.000 2.079 0.000) 2.079 5.189 ( 0.000 -1.604 0.000) 1.604 5.219 ( 0.000 -0.910 0.000) 0.910 5.233 ( 0.000 4.845 0.000) 4.845 5.268 ( 0.000 -3.384 0.000) 3.384 5.674 ( 0.000 7.732 0.000) 7.732 5.708 ( 0.000 1.541 0.000) 1.541 5.733 ( 0.000 13.641 0.000) 13.641 5.737 ( 0.000 8.969 0.000) 8.969 5.749 ( 0.000 -2.319 0.000) 2.319 5.791 ( 0.000 -0.442 0.000) 0.442 5.818 ( 0.000 -3.494 0.000) 3.494 5.838 ( 0.000 -0.600 0.000) 0.600 6.073 ( 0.000 1.480 0.000) 1.480 6.079 ( 0.000 -3.687 0.000) 3.687 6.374 ( 0.000 -2.888 0.000) 2.888 6.461 ( 0.000 -2.263 0.000) 2.263 6.544 ( 0.000 -2.769 0.000) 2.769 6.573 ( 0.000 2.619 0.000) 2.619 6.597 ( 0.000 -8.949 0.000) 8.949 6.685 ( 0.000 3.757 0.000) 3.757 6.721 ( 0.000 -2.025 0.000) 2.025 6.815 ( 0.000 5.096 0.000) 5.096 6.863 ( 0.000 2.791 0.000) 2.791 6.902 ( 0.000 -0.946 0.000) 0.946 7.000 ( 0.000 4.038 0.000) 4.038 7.004 ( 0.000 0.725 0.000) 0.725 7.026 ( 0.000 0.359 0.000) 0.359 7.141 ( 0.000 -0.349 0.000) 0.349 7.237 ( 0.000 -2.062 0.000) 2.062 7.377 ( 0.000 2.142 0.000) 2.142 7.430 ( 0.000 -2.083 0.000) 2.083 7.512 ( 0.000 0.209 0.000) 0.209 7.550 ( 0.000 3.962 0.000) 3.962 7.640 ( 0.000 -4.419 0.000) 4.419 7.675 ( 0.000 -9.633 0.000) 9.633 7.749 ( 0.000 -5.864 0.000) 5.864 8.246 ( 0.000 -3.656 0.000) 3.656 8.285 ( 0.000 0.477 0.000) 0.477 8.639 ( 0.000 -1.872 0.000) 1.872 8.712 ( 0.000 -8.146 0.000) 8.146 8.741 ( 0.000 -7.811 0.000) 7.811 8.873 ( 0.000 -4.499 0.000) 4.499 8.892 ( 0.000 -8.199 0.000) 8.199 8.893 ( 0.000 -4.920 0.000) 4.920 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 1.646 21.649 0.000) 21.712 1.159 ( 5.910 21.957 0.000) 22.739 1.450 ( -2.125 8.101 0.000) 8.375 1.497 ( -11.755 2.282 0.000) 11.974 1.625 ( 6.186 9.008 0.000) 10.928 1.690 ( 0.747 8.403 0.000) 8.436 1.749 ( 4.242 4.456 0.000) 6.152 1.754 ( 1.492 3.776 0.000) 4.060 1.884 ( -3.736 9.213 0.000) 9.942 1.921 ( -5.172 4.042 0.000) 6.564 2.014 ( 13.517 28.317 0.000) 31.378 2.073 ( 1.271 3.076 0.000) 3.328 2.116 ( -0.003 7.524 0.000) 7.524 2.256 ( -4.982 2.058 0.000) 5.390 2.374 ( 7.498 4.566 0.000) 8.779 2.393 ( -0.350 3.630 0.000) 3.647 2.404 ( 2.186 2.724 0.000) 3.493 2.449 ( 2.456 6.107 0.000) 6.582 2.583 ( -2.722 1.218 0.000) 2.982 2.601 ( -0.062 7.688 0.000) 7.688 2.649 ( -3.512 5.407 0.000) 6.447 2.694 ( 4.379 12.892 0.000) 13.616 2.821 ( -1.174 17.350 0.000) 17.389 2.896 ( -9.381 15.161 0.000) 17.829 2.960 ( -2.528 10.530 0.000) 10.829 2.999 ( -6.749 3.823 0.000) 7.756 3.058 ( 1.730 14.082 0.000) 14.188 3.156 ( 3.526 10.628 0.000) 11.198 3.206 ( 0.711 5.115 0.000) 5.164 3.356 ( 4.400 -4.538 0.000) 6.321 3.430 ( -1.080 -2.784 0.000) 2.986 3.487 ( -7.802 3.987 0.000) 8.761 3.558 ( 1.394 -4.138 0.000) 4.367 3.636 ( -4.563 5.692 0.000) 7.296 4.002 ( 6.656 -6.975 0.000) 9.641 4.146 ( -0.906 -10.843 0.000) 10.880 4.697 ( 0.814 1.273 0.000) 1.511 4.720 ( -1.716 1.949 0.000) 2.597 4.739 ( 1.655 -0.791 0.000) 1.834 4.772 ( 0.065 -1.520 0.000) 1.522 5.237 ( 2.464 3.784 0.000) 4.516 5.261 ( 5.594 0.863 0.000) 5.660 5.293 ( 3.909 1.033 0.000) 4.043 5.332 ( 2.958 -2.105 0.000) 3.630 5.625 ( -3.051 5.933 0.000) 6.672 5.673 ( -2.534 6.512 0.000) 6.987 5.739 ( 1.054 2.944 0.000) 3.127 5.746 ( 2.126 3.959 0.000) 4.494 5.791 ( 2.344 0.462 0.000) 2.389 5.820 ( -0.268 0.363 0.000) 0.451 5.840 ( 3.644 -2.824 0.000) 4.610 5.880 ( 0.528 -5.345 0.000) 5.371 6.055 ( -0.346 1.745 0.000) 1.779 6.068 ( 1.776 -0.853 0.000) 1.971 6.348 ( -3.381 -3.750 0.000) 5.049 6.475 ( -4.979 -5.305 0.000) 7.275 6.484 ( -3.132 -2.831 0.000) 4.222 6.534 ( -0.601 -1.301 0.000) 1.433 6.556 ( -1.004 3.809 0.000) 3.939 6.632 ( -2.619 3.382 0.000) 4.278 6.779 ( -0.920 -0.603 0.000) 1.100 6.790 ( 2.094 2.744 0.000) 3.452 6.798 ( -2.815 0.447 0.000) 2.850 6.906 ( -1.855 2.090 0.000) 2.794 6.973 ( 1.351 2.908 0.000) 3.207 7.033 ( 1.527 3.993 0.000) 4.275 7.122 ( 3.370 -0.547 0.000) 3.415 7.159 ( 1.558 -1.584 0.000) 2.222 7.229 ( -0.367 -1.157 0.000) 1.214 7.280 ( -5.817 3.158 0.000) 6.619 7.436 ( 1.050 -1.380 0.000) 1.734 7.537 ( 1.845 -1.492 0.000) 2.372 7.542 ( -1.914 1.876 0.000) 2.680 7.614 ( -1.565 -3.430 0.000) 3.770 7.710 ( 2.008 -9.010 0.000) 9.231 7.751 ( 0.034 -6.168 0.000) 6.168 8.257 ( 1.122 -0.485 0.000) 1.223 8.285 ( 0.135 1.334 0.000) 1.341 8.607 ( -3.285 -4.369 0.000) 5.466 8.644 ( -6.129 -7.471 0.000) 9.664 8.722 ( 2.139 -6.849 0.000) 7.176 8.842 ( -2.431 -4.277 0.000) 4.920 8.927 ( 2.395 -7.256 0.000) 7.641 8.943 ( 2.529 -5.744 0.000) 6.276 ======================= Grid point 12 (9/42) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( -12.322 11.602 0.000) 16.925 1.164 ( 12.322 11.602 0.000) 16.925 1.340 ( -6.375 15.137 0.000) 16.425 1.340 ( 6.375 15.137 0.000) 16.425 1.753 ( -0.167 8.410 0.000) 8.411 1.753 ( 0.167 8.410 0.000) 8.411 1.809 ( -1.222 -0.457 0.000) 1.305 1.809 ( 1.222 -0.457 0.000) 1.305 1.818 ( -2.204 6.824 0.000) 7.171 1.818 ( 2.204 6.824 0.000) 7.171 2.027 ( -0.678 5.617 0.000) 5.658 2.027 ( 0.678 5.617 0.000) 5.658 2.255 ( -0.891 7.107 0.000) 7.162 2.255 ( 0.891 7.107 0.000) 7.162 2.442 ( -6.448 11.721 0.000) 13.378 2.442 ( 6.448 11.721 0.000) 13.378 2.476 ( -4.849 -0.010 0.000) 4.849 2.476 ( 4.849 -0.010 0.000) 4.849 2.577 ( -0.208 3.214 0.000) 3.220 2.577 ( 0.208 3.214 0.000) 3.220 2.629 ( -10.217 13.292 0.000) 16.765 2.629 ( 10.217 13.292 0.000) 16.765 2.779 ( -2.869 15.321 0.000) 15.587 2.779 ( 2.869 15.321 0.000) 15.587 2.922 ( -0.025 10.484 0.000) 10.484 2.922 ( 0.025 10.484 0.000) 10.484 3.127 ( -4.270 9.175 0.000) 10.120 3.127 ( 4.270 9.175 0.000) 10.120 3.309 ( -7.837 10.639 0.000) 13.214 3.309 ( 7.837 10.639 0.000) 13.214 3.424 ( -1.245 -3.579 0.000) 3.789 3.424 ( 1.245 -3.579 0.000) 3.789 3.575 ( -1.351 -1.004 0.000) 1.684 3.575 ( 1.351 -1.004 0.000) 1.684 4.106 ( -3.179 -9.165 0.000) 9.700 4.106 ( 3.179 -9.165 0.000) 9.700 4.702 ( -0.111 1.705 0.000) 1.709 4.702 ( 0.111 1.705 0.000) 1.709 4.769 ( -0.698 -1.992 0.000) 2.110 4.769 ( 0.698 -1.992 0.000) 2.110 5.308 ( -2.986 4.343 0.000) 5.271 5.308 ( 2.986 4.343 0.000) 5.271 5.349 ( -0.346 1.748 0.000) 1.782 5.349 ( 0.346 1.748 0.000) 1.782 5.613 ( -2.218 4.758 0.000) 5.249 5.613 ( 2.218 4.758 0.000) 5.249 5.780 ( -1.568 2.511 0.000) 2.961 5.780 ( 1.568 2.511 0.000) 2.961 5.831 ( -1.238 -4.011 0.000) 4.197 5.831 ( 1.238 -4.011 0.000) 4.197 5.844 ( -2.009 -4.324 0.000) 4.768 5.844 ( 2.009 -4.324 0.000) 4.768 6.128 ( -3.327 -0.330 0.000) 3.343 6.128 ( 3.327 -0.330 0.000) 3.343 6.285 ( -4.536 -2.659 0.000) 5.258 6.285 ( 4.536 -2.659 0.000) 5.258 6.511 ( -1.315 -0.684 0.000) 1.482 6.511 ( 1.315 -0.684 0.000) 1.482 6.575 ( -2.427 3.916 0.000) 4.607 6.575 ( 2.427 3.916 0.000) 4.607 6.764 ( -0.464 0.693 0.000) 0.834 6.764 ( 0.464 0.693 0.000) 0.834 6.850 ( -2.833 1.137 0.000) 3.053 6.850 ( 2.833 1.137 0.000) 3.053 7.022 ( -2.193 4.959 0.000) 5.423 7.022 ( 2.193 4.959 0.000) 5.423 7.164 ( -1.455 -1.281 0.000) 1.938 7.164 ( 1.455 -1.281 0.000) 1.938 7.223 ( -0.250 0.557 0.000) 0.611 7.223 ( 0.250 0.557 0.000) 0.611 7.482 ( -2.971 -0.233 0.000) 2.980 7.482 ( 2.971 -0.233 0.000) 2.980 7.577 ( -1.859 -2.787 0.000) 3.350 7.577 ( 1.859 -2.787 0.000) 3.350 7.742 ( -0.976 -7.637 0.000) 7.699 7.742 ( 0.976 -7.637 0.000) 7.699 8.283 ( -0.760 2.953 0.000) 3.049 8.283 ( 0.760 2.953 0.000) 3.049 8.562 ( -0.565 -7.657 0.000) 7.678 8.562 ( 0.565 -7.657 0.000) 7.678 8.783 ( -3.007 -5.333 0.000) 6.122 8.783 ( 3.007 -5.333 0.000) 6.122 8.964 ( -0.607 -6.298 0.000) 6.327 8.964 ( 0.607 -6.298 0.000) 6.327 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 0.000 19.681 0.000) 19.681 1.518 ( 0.000 17.345 0.000) 17.345 1.551 ( 0.000 1.930 0.000) 1.930 1.663 ( 0.000 6.933 0.000) 6.933 1.692 ( 0.000 10.159 0.000) 10.159 1.853 ( 0.000 10.309 0.000) 10.309 1.936 ( 0.000 9.131 0.000) 9.131 1.943 ( 0.000 10.779 0.000) 10.779 2.006 ( 0.000 3.845 0.000) 3.845 2.120 ( 0.000 3.059 0.000) 3.059 2.159 ( 0.000 7.345 0.000) 7.345 2.204 ( 0.000 -0.423 0.000) 0.423 2.233 ( 0.000 2.880 0.000) 2.880 2.355 ( 0.000 4.301 0.000) 4.301 2.408 ( 0.000 4.631 0.000) 4.631 2.524 ( 0.000 4.916 0.000) 4.916 2.544 ( 0.000 12.290 0.000) 12.290 2.635 ( 0.000 0.924 0.000) 0.924 2.650 ( 0.000 24.183 0.000) 24.183 2.708 ( 0.000 -4.060 0.000) 4.060 2.780 ( 0.000 8.819 0.000) 8.819 2.808 ( 0.000 5.401 0.000) 5.401 3.011 ( 0.000 -2.354 0.000) 2.354 3.063 ( 0.000 -4.360 0.000) 4.360 3.110 ( 0.000 6.808 0.000) 6.808 3.155 ( 0.000 -5.109 0.000) 5.109 3.266 ( 0.000 -1.418 0.000) 1.418 3.351 ( 0.000 13.963 0.000) 13.963 3.360 ( 0.000 22.670 0.000) 22.670 3.394 ( 0.000 17.718 0.000) 17.718 3.542 ( 0.000 4.627 0.000) 4.627 3.575 ( 0.000 15.894 0.000) 15.894 3.687 ( 0.000 1.269 0.000) 1.269 3.783 ( 0.000 2.536 0.000) 2.536 3.832 ( 0.000 3.866 0.000) 3.866 3.909 ( 0.000 -11.547 0.000) 11.547 4.708 ( 0.000 1.861 0.000) 1.861 4.747 ( 0.000 -0.130 0.000) 0.130 4.752 ( 0.000 2.453 0.000) 2.453 4.808 ( 0.000 2.334 0.000) 2.334 5.158 ( 0.000 -1.399 0.000) 1.399 5.201 ( 0.000 -0.775 0.000) 0.775 5.205 ( 0.000 -2.845 0.000) 2.845 5.264 ( 0.000 -0.600 0.000) 0.600 5.631 ( 0.000 -6.129 0.000) 6.129 5.696 ( 0.000 -2.691 0.000) 2.691 5.736 ( 0.000 0.808 0.000) 0.808 5.806 ( 0.000 1.735 0.000) 1.735 5.826 ( 0.000 -0.543 0.000) 0.543 5.895 ( 0.000 6.027 0.000) 6.027 5.901 ( 0.000 6.078 0.000) 6.078 5.975 ( 0.000 9.796 0.000) 9.796 6.044 ( 0.000 0.020 0.000) 0.020 6.105 ( 0.000 1.222 0.000) 1.222 6.294 ( 0.000 -3.958 0.000) 3.958 6.379 ( 0.000 -6.615 0.000) 6.615 6.449 ( 0.000 -3.699 0.000) 3.699 6.511 ( 0.000 -1.356 0.000) 1.356 6.635 ( 0.000 3.541 0.000) 3.541 6.688 ( 0.000 0.086 0.000) 0.086 6.807 ( 0.000 6.862 0.000) 6.862 6.882 ( 0.000 -1.222 0.000) 1.222 6.909 ( 0.000 1.729 0.000) 1.729 6.932 ( 0.000 5.097 0.000) 5.097 7.007 ( 0.000 -0.178 0.000) 0.178 7.034 ( 0.000 0.383 0.000) 0.383 7.081 ( 0.000 3.275 0.000) 3.275 7.115 ( 0.000 -1.568 0.000) 1.568 7.185 ( 0.000 -2.925 0.000) 2.925 7.308 ( 0.000 -8.989 0.000) 8.989 7.354 ( 0.000 -6.963 0.000) 6.963 7.492 ( 0.000 -2.227 0.000) 2.227 7.496 ( 0.000 -5.594 0.000) 5.594 7.546 ( 0.000 -0.023 0.000) 0.023 7.640 ( 0.000 -5.406 0.000) 5.406 7.693 ( 0.000 5.752 0.000) 5.752 8.160 ( 0.000 -4.438 0.000) 4.438 8.299 ( 0.000 0.872 0.000) 0.872 8.547 ( 0.000 -7.373 0.000) 7.373 8.568 ( 0.000 -9.271 0.000) 9.271 8.619 ( 0.000 -0.875 0.000) 0.875 8.723 ( 0.000 -8.168 0.000) 8.168 8.770 ( 0.000 -5.733 0.000) 5.733 8.779 ( 0.000 -6.343 0.000) 6.343 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( -2.827 19.216 0.000) 19.423 1.543 ( 0.472 14.129 0.000) 14.136 1.567 ( 3.174 3.679 0.000) 4.859 1.608 ( -4.302 9.802 0.000) 10.704 1.790 ( 6.183 8.278 0.000) 10.332 1.851 ( -1.781 8.587 0.000) 8.770 1.887 ( -3.806 10.449 0.000) 11.121 1.912 ( 3.554 10.593 0.000) 11.173 1.995 ( -3.878 3.917 0.000) 5.512 2.046 ( -3.803 6.976 0.000) 7.945 2.144 ( -0.788 3.534 0.000) 3.620 2.195 ( -0.815 3.909 0.000) 3.993 2.255 ( 0.039 -0.948 0.000) 0.949 2.403 ( -1.707 3.156 0.000) 3.588 2.449 ( -0.940 1.776 0.000) 2.009 2.482 ( 6.534 4.539 0.000) 7.956 2.511 ( -0.235 4.242 0.000) 4.248 2.569 ( -5.515 -0.893 0.000) 5.587 2.700 ( -4.128 1.416 0.000) 4.365 2.744 ( -1.120 12.362 0.000) 12.412 2.773 ( 6.942 20.304 0.000) 21.458 2.852 ( 6.706 4.715 0.000) 8.197 2.988 ( -0.223 2.434 0.000) 2.444 3.107 ( 1.249 8.724 0.000) 8.813 3.158 ( -1.653 -0.004 0.000) 1.653 3.191 ( 6.327 -2.779 0.000) 6.911 3.289 ( -0.458 2.615 0.000) 2.655 3.336 ( -2.761 12.114 0.000) 12.425 3.340 ( 1.071 14.813 0.000) 14.852 3.392 ( 1.315 16.015 0.000) 16.069 3.519 ( -1.651 10.045 0.000) 10.180 3.607 ( 2.585 14.083 0.000) 14.319 3.614 ( -5.119 8.753 0.000) 10.140 3.783 ( -3.688 9.152 0.000) 9.867 3.837 ( 2.884 -9.102 0.000) 9.548 3.908 ( -0.203 -11.686 0.000) 11.688 4.725 ( 1.224 0.952 0.000) 1.551 4.745 ( -0.053 -0.292 0.000) 0.297 4.753 ( -0.001 2.475 0.000) 2.475 4.778 ( -1.890 2.748 0.000) 3.335 5.249 ( 7.010 -1.719 0.000) 7.218 5.255 ( 4.250 -0.374 0.000) 4.267 5.276 ( 5.128 -2.349 0.000) 5.640 5.306 ( 3.646 -0.088 0.000) 3.647 5.632 ( 0.327 -4.091 0.000) 4.104 5.692 ( -0.112 -3.654 0.000) 3.656 5.739 ( -0.067 1.301 0.000) 1.302 5.802 ( -1.044 -0.711 0.000) 1.264 5.804 ( -2.816 -1.320 0.000) 3.110 5.839 ( -2.805 4.081 0.000) 4.952 5.875 ( -2.681 2.867 0.000) 3.926 5.934 ( -3.321 7.582 0.000) 8.278 6.081 ( 3.365 1.902 0.000) 3.866 6.094 ( -0.045 1.568 0.000) 1.569 6.269 ( -2.373 -3.341 0.000) 4.098 6.343 ( -4.388 -6.279 0.000) 7.660 6.450 ( 1.383 -0.988 0.000) 1.700 6.512 ( -0.284 -1.205 0.000) 1.237 6.647 ( 1.204 4.910 0.000) 5.055 6.688 ( -0.509 1.096 0.000) 1.209 6.798 ( -0.445 4.578 0.000) 4.599 6.803 ( -3.500 0.201 0.000) 3.505 6.881 ( -1.596 4.129 0.000) 4.427 6.953 ( 0.215 1.951 0.000) 1.963 7.040 ( 3.963 3.117 0.000) 5.041 7.092 ( 0.642 -1.965 0.000) 2.067 7.104 ( 0.506 1.092 0.000) 1.203 7.110 ( 1.229 -1.166 0.000) 1.694 7.209 ( 2.428 -0.534 0.000) 2.486 7.291 ( -4.923 -3.371 0.000) 5.966 7.318 ( 1.350 -9.648 0.000) 9.742 7.479 ( -2.310 -4.601 0.000) 5.148 7.493 ( 0.510 -2.851 0.000) 2.897 7.544 ( 0.325 -4.195 0.000) 4.208 7.638 ( -0.464 -5.500 0.000) 5.519 7.645 ( -3.379 1.926 0.000) 3.890 8.233 ( 5.630 -1.252 0.000) 5.767 8.308 ( 1.155 0.724 0.000) 1.364 8.485 ( -5.471 -8.109 0.000) 9.782 8.522 ( -5.482 -3.698 0.000) 6.613 8.591 ( 2.504 -6.213 0.000) 6.699 8.738 ( -3.093 -6.026 0.000) 6.773 8.788 ( 3.649 -6.229 0.000) 7.220 8.823 ( 2.574 -6.079 0.000) 6.602 ======================= Grid point 17 (12/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -5.207 14.068 0.000) 15.001 1.431 ( 5.207 14.068 0.000) 15.001 1.616 ( -0.467 10.673 0.000) 10.683 1.616 ( 0.467 10.673 0.000) 10.683 1.848 ( -0.361 6.104 0.000) 6.115 1.848 ( 0.361 6.104 0.000) 6.115 1.897 ( -3.477 6.619 0.000) 7.476 1.897 ( 3.477 6.619 0.000) 7.476 1.981 ( -1.769 8.836 0.000) 9.012 1.981 ( 1.769 8.836 0.000) 9.012 2.135 ( -2.459 5.184 0.000) 5.738 2.135 ( 2.459 5.184 0.000) 5.738 2.327 ( -4.834 1.866 0.000) 5.181 2.327 ( 4.834 1.866 0.000) 5.181 2.454 ( -2.933 -2.099 0.000) 3.607 2.454 ( 2.933 -2.099 0.000) 3.607 2.582 ( -4.514 2.925 0.000) 5.378 2.582 ( 4.514 2.925 0.000) 5.378 2.643 ( -5.492 3.130 0.000) 6.321 2.643 ( 5.492 3.130 0.000) 6.321 2.959 ( -2.844 4.496 0.000) 5.320 2.959 ( 2.844 4.496 0.000) 5.320 3.014 ( -10.931 19.453 0.000) 22.314 3.014 ( 10.931 19.453 0.000) 22.314 3.190 ( -5.322 11.105 0.000) 12.314 3.190 ( 5.322 11.105 0.000) 12.314 3.280 ( -1.775 1.334 0.000) 2.220 3.280 ( 1.775 1.334 0.000) 2.220 3.428 ( -1.252 7.421 0.000) 7.526 3.428 ( 1.252 7.421 0.000) 7.526 3.500 ( -2.990 12.041 0.000) 12.407 3.500 ( 2.990 12.041 0.000) 12.407 3.686 ( -4.667 13.051 0.000) 13.860 3.686 ( 4.667 13.051 0.000) 13.860 3.890 ( -1.712 -11.795 0.000) 11.918 3.890 ( 1.712 -11.795 0.000) 11.918 4.742 ( -0.284 -0.724 0.000) 0.778 4.742 ( 0.284 -0.724 0.000) 0.778 4.755 ( -0.390 3.274 0.000) 3.297 4.755 ( 0.390 3.274 0.000) 3.297 5.328 ( -0.904 -1.014 0.000) 1.358 5.328 ( 0.904 -1.014 0.000) 1.358 5.362 ( -0.563 0.029 0.000) 0.564 5.362 ( 0.563 0.029 0.000) 0.564 5.675 ( -3.317 -1.201 0.000) 3.527 5.675 ( 3.317 -1.201 0.000) 3.527 5.735 ( -1.749 -1.922 0.000) 2.599 5.735 ( 1.749 -1.922 0.000) 2.599 5.779 ( -1.215 -1.344 0.000) 1.812 5.779 ( 1.215 -1.344 0.000) 1.812 5.873 ( -1.840 3.427 0.000) 3.890 5.873 ( 1.840 3.427 0.000) 3.890 6.124 ( -1.318 -0.127 0.000) 1.324 6.124 ( 1.318 -0.127 0.000) 1.324 6.244 ( -2.694 -1.216 0.000) 2.955 6.244 ( 2.694 -1.216 0.000) 2.955 6.489 ( -1.743 -0.970 0.000) 1.995 6.489 ( 1.743 -0.970 0.000) 1.995 6.672 ( -0.787 4.654 0.000) 4.720 6.672 ( 0.787 4.654 0.000) 4.720 6.776 ( -1.038 1.411 0.000) 1.752 6.776 ( 1.038 1.411 0.000) 1.752 6.910 ( -3.227 3.921 0.000) 5.078 6.910 ( 3.227 3.921 0.000) 5.078 7.091 ( -0.479 -2.171 0.000) 2.223 7.091 ( 0.479 -2.171 0.000) 2.223 7.137 ( -2.825 2.596 0.000) 3.836 7.137 ( 2.825 2.596 0.000) 3.836 7.213 ( -0.254 -2.341 0.000) 2.355 7.213 ( 0.254 -2.341 0.000) 2.355 7.399 ( -4.931 -6.291 0.000) 7.993 7.399 ( 4.931 -6.291 0.000) 7.993 7.523 ( -2.137 -3.646 0.000) 4.226 7.523 ( 2.137 -3.646 0.000) 4.226 7.618 ( -0.942 -4.186 0.000) 4.291 7.618 ( 0.942 -4.186 0.000) 4.291 8.338 ( -0.991 2.315 0.000) 2.519 8.338 ( 0.991 2.315 0.000) 2.519 8.412 ( -1.779 -6.690 0.000) 6.923 8.412 ( 1.779 -6.690 0.000) 6.923 8.662 ( -3.685 -6.647 0.000) 7.600 8.662 ( 3.685 -6.647 0.000) 7.600 8.842 ( -1.011 -5.788 0.000) 5.876 8.842 ( 1.011 -5.788 0.000) 5.876 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 0.000 2.109 0.000) 2.109 1.743 ( 0.000 7.010 0.000) 7.010 1.823 ( 0.000 15.462 0.000) 15.462 1.842 ( 0.000 8.746 0.000) 8.746 1.894 ( 0.000 9.738 0.000) 9.738 2.041 ( 0.000 5.693 0.000) 5.693 2.081 ( 0.000 3.231 0.000) 3.231 2.125 ( 0.000 -2.317 0.000) 2.317 2.133 ( 0.000 -3.180 0.000) 3.180 2.146 ( 0.000 11.573 0.000) 11.573 2.175 ( 0.000 11.820 0.000) 11.820 2.297 ( 0.000 6.800 0.000) 6.800 2.326 ( 0.000 6.022 0.000) 6.022 2.461 ( 0.000 2.841 0.000) 2.841 2.473 ( 0.000 6.420 0.000) 6.420 2.566 ( 0.000 -8.061 0.000) 8.061 2.602 ( 0.000 2.698 0.000) 2.698 2.608 ( 0.000 -0.196 0.000) 0.196 2.624 ( 0.000 -1.861 0.000) 1.861 2.811 ( 0.000 -8.907 0.000) 8.907 2.876 ( 0.000 1.618 0.000) 1.618 2.893 ( 0.000 2.837 0.000) 2.837 2.936 ( 0.000 -6.685 0.000) 6.685 3.043 ( 0.000 -5.455 0.000) 5.455 3.195 ( 0.000 -4.812 0.000) 4.812 3.263 ( 0.000 7.159 0.000) 7.159 3.330 ( 0.000 25.663 0.000) 25.663 3.500 ( 0.000 -8.257 0.000) 8.257 3.573 ( 0.000 2.087 0.000) 2.087 3.651 ( 0.000 3.212 0.000) 3.212 3.693 ( 0.000 10.371 0.000) 10.371 3.772 ( 0.000 17.366 0.000) 17.366 3.892 ( 0.000 10.486 0.000) 10.486 3.903 ( 0.000 10.387 0.000) 10.387 3.930 ( 0.000 17.309 0.000) 17.309 4.004 ( 0.000 10.489 0.000) 10.489 4.746 ( 0.000 1.835 0.000) 1.835 4.756 ( 0.000 1.005 0.000) 1.005 4.801 ( 0.000 2.104 0.000) 2.104 4.843 ( 0.000 0.875 0.000) 0.875 5.138 ( 0.000 -0.569 0.000) 0.569 5.160 ( 0.000 -1.615 0.000) 1.615 5.193 ( 0.000 0.052 0.000) 0.052 5.247 ( 0.000 -0.677 0.000) 0.677 5.549 ( 0.000 -1.464 0.000) 1.464 5.657 ( 0.000 -0.900 0.000) 0.900 5.742 ( 0.000 -0.239 0.000) 0.239 5.816 ( 0.000 -0.376 0.000) 0.376 5.842 ( 0.000 1.754 0.000) 1.754 5.939 ( 0.000 -2.052 0.000) 2.052 5.961 ( 0.000 0.015 0.000) 0.015 6.079 ( 0.000 3.353 0.000) 3.353 6.099 ( 0.000 2.328 0.000) 2.328 6.121 ( 0.000 0.878 0.000) 0.878 6.243 ( 0.000 -5.351 0.000) 5.351 6.265 ( 0.000 1.613 0.000) 1.613 6.430 ( 0.000 0.407 0.000) 0.407 6.470 ( 0.000 -2.889 0.000) 2.889 6.679 ( 0.000 -0.486 0.000) 0.486 6.721 ( 0.000 2.294 0.000) 2.294 6.860 ( 0.000 -0.625 0.000) 0.625 6.925 ( 0.000 4.421 0.000) 4.421 6.939 ( 0.000 1.722 0.000) 1.722 6.949 ( 0.000 -6.011 0.000) 6.011 7.009 ( 0.000 0.577 0.000) 0.577 7.037 ( 0.000 0.787 0.000) 0.787 7.094 ( 0.000 -0.567 0.000) 0.567 7.109 ( 0.000 -1.371 0.000) 1.371 7.134 ( 0.000 -1.771 0.000) 1.771 7.176 ( 0.000 -1.615 0.000) 1.615 7.198 ( 0.000 -5.006 0.000) 5.006 7.393 ( 0.000 -4.671 0.000) 4.671 7.429 ( 0.000 -3.920 0.000) 3.920 7.521 ( 0.000 -6.566 0.000) 6.566 7.619 ( 0.000 5.363 0.000) 5.363 7.792 ( 0.000 3.828 0.000) 3.828 8.089 ( 0.000 -2.385 0.000) 2.385 8.314 ( 0.000 0.427 0.000) 0.427 8.386 ( 0.000 -8.789 0.000) 8.789 8.421 ( 0.000 -5.113 0.000) 5.113 8.589 ( 0.000 -4.877 0.000) 4.877 8.605 ( 0.000 -0.796 0.000) 0.796 8.650 ( 0.000 -6.395 0.000) 6.395 8.654 ( 0.000 -5.739 0.000) 5.739 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 2.165 2.679 0.000) 3.444 1.719 ( -2.557 6.384 0.000) 6.877 1.771 ( -1.998 14.692 0.000) 14.828 1.821 ( -1.438 8.497 0.000) 8.618 1.960 ( 3.636 8.329 0.000) 9.088 2.026 ( -1.751 5.314 0.000) 5.595 2.089 ( 0.036 4.624 0.000) 4.624 2.106 ( -1.788 3.472 0.000) 3.905 2.118 ( 0.654 10.198 0.000) 10.219 2.142 ( -2.145 9.078 0.000) 9.328 2.178 ( 1.739 1.982 0.000) 2.636 2.277 ( -1.640 4.872 0.000) 5.141 2.285 ( -0.874 3.924 0.000) 4.020 2.447 ( -3.783 -1.120 0.000) 3.946 2.453 ( -2.085 2.470 0.000) 3.232 2.510 ( -7.042 -3.062 0.000) 7.678 2.561 ( 5.653 3.793 0.000) 6.807 2.570 ( -0.461 1.570 0.000) 1.637 2.691 ( -0.558 -1.222 0.000) 1.344 2.789 ( -4.813 -0.288 0.000) 4.822 2.917 ( 4.840 0.637 0.000) 4.882 2.929 ( 6.231 -5.539 0.000) 8.337 3.053 ( 0.120 -4.656 0.000) 4.657 3.055 ( 6.124 -3.250 0.000) 6.933 3.181 ( -1.015 -6.625 0.000) 6.702 3.261 ( -0.591 4.565 0.000) 4.603 3.407 ( 6.256 19.465 0.000) 20.445 3.504 ( 0.826 -2.990 0.000) 3.102 3.546 ( -1.949 -0.877 0.000) 2.137 3.654 ( 0.036 4.475 0.000) 4.475 3.722 ( 1.262 11.317 0.000) 11.387 3.761 ( -1.016 13.944 0.000) 13.981 3.865 ( -2.519 13.730 0.000) 13.959 3.866 ( -1.207 13.337 0.000) 13.391 3.961 ( 1.472 15.776 0.000) 15.845 3.996 ( -0.737 11.548 0.000) 11.571 4.747 ( -0.093 1.324 0.000) 1.328 4.748 ( -0.565 0.781 0.000) 0.964 4.805 ( 0.391 2.213 0.000) 2.247 4.829 ( -0.819 1.847 0.000) 2.021 5.213 ( 5.833 -1.317 0.000) 5.979 5.246 ( 6.929 -0.995 0.000) 7.001 5.249 ( 4.458 0.062 0.000) 4.459 5.300 ( 4.392 -0.280 0.000) 4.401 5.564 ( 1.545 -1.561 0.000) 2.196 5.636 ( -1.610 -1.560 0.000) 2.242 5.748 ( 0.546 -0.165 0.000) 0.570 5.787 ( -3.626 -0.567 0.000) 3.670 5.797 ( -4.065 -0.099 0.000) 4.066 5.878 ( -3.674 -0.420 0.000) 3.698 5.895 ( -4.189 -1.171 0.000) 4.350 6.025 ( -6.197 1.067 0.000) 6.288 6.114 ( -0.099 0.910 0.000) 0.915 6.119 ( 2.025 1.848 0.000) 2.742 6.250 ( 0.274 -2.299 0.000) 2.315 6.257 ( -0.701 2.603 0.000) 2.695 6.440 ( 0.985 -0.407 0.000) 1.065 6.473 ( 0.030 -2.892 0.000) 2.892 6.709 ( 2.733 -0.101 0.000) 2.735 6.720 ( 0.132 2.058 0.000) 2.062 6.811 ( -3.089 0.836 0.000) 3.201 6.874 ( -1.619 0.879 0.000) 1.842 6.952 ( -0.484 3.139 0.000) 3.176 6.973 ( 2.479 0.408 0.000) 2.512 7.060 ( -1.748 -0.514 0.000) 1.822 7.074 ( 3.067 -0.541 0.000) 3.114 7.076 ( -1.990 -0.475 0.000) 2.046 7.110 ( 3.533 -8.075 0.000) 8.814 7.131 ( 0.617 0.102 0.000) 0.626 7.173 ( -1.376 -5.966 0.000) 6.123 7.228 ( 3.091 1.802 0.000) 3.578 7.380 ( -1.301 -4.479 0.000) 4.664 7.425 ( 0.195 -4.060 0.000) 4.065 7.520 ( 0.080 -6.195 0.000) 6.196 7.561 ( -5.014 3.225 0.000) 5.962 7.665 ( -7.645 0.170 0.000) 7.647 8.219 ( 8.006 -0.301 0.000) 8.012 8.305 ( -0.693 -0.839 0.000) 1.088 8.339 ( -2.431 -6.172 0.000) 6.633 8.454 ( 2.828 -4.715 0.000) 5.498 8.500 ( -4.480 -1.162 0.000) 4.629 8.615 ( -3.056 -5.957 0.000) 6.695 8.688 ( 3.582 -3.985 0.000) 5.358 8.705 ( 3.004 -5.815 0.000) 6.545 ======================= Grid point 22 (15/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( -2.864 6.314 0.000) 6.933 1.653 ( 2.864 6.314 0.000) 6.933 1.780 ( -2.259 9.288 0.000) 9.559 1.780 ( 2.259 9.288 0.000) 9.559 2.007 ( -0.579 5.901 0.000) 5.929 2.007 ( 0.579 5.901 0.000) 5.929 2.074 ( -0.105 10.061 0.000) 10.061 2.074 ( 0.105 10.061 0.000) 10.061 2.122 ( -0.081 6.100 0.000) 6.101 2.122 ( 0.081 6.100 0.000) 6.101 2.231 ( -2.548 4.532 0.000) 5.199 2.231 ( 2.548 4.532 0.000) 5.199 2.348 ( -6.071 0.349 0.000) 6.081 2.348 ( 6.071 0.349 0.000) 6.081 2.419 ( -0.986 0.194 0.000) 1.005 2.419 ( 0.986 0.194 0.000) 1.005 2.619 ( -3.799 1.129 0.000) 3.963 2.619 ( 3.799 1.129 0.000) 3.963 2.681 ( -5.184 1.185 0.000) 5.318 2.681 ( 5.184 1.185 0.000) 5.318 3.010 ( -0.861 0.453 0.000) 0.972 3.010 ( 0.861 0.453 0.000) 0.972 3.069 ( -3.814 -7.046 0.000) 8.012 3.069 ( 3.814 -7.046 0.000) 8.012 3.218 ( -3.559 -3.154 0.000) 4.756 3.218 ( 3.559 -3.154 0.000) 4.756 3.502 ( -2.289 -1.520 0.000) 2.748 3.502 ( 2.289 -1.520 0.000) 2.748 3.591 ( -6.106 14.479 0.000) 15.714 3.591 ( 6.106 14.479 0.000) 15.714 3.737 ( -0.920 7.396 0.000) 7.453 3.737 ( 0.920 7.396 0.000) 7.453 3.846 ( -0.579 16.396 0.000) 16.406 3.846 ( 0.579 16.396 0.000) 16.406 3.981 ( -0.603 14.267 0.000) 14.279 3.981 ( 0.603 14.267 0.000) 14.279 4.743 ( -0.092 0.809 0.000) 0.814 4.743 ( 0.092 0.809 0.000) 0.814 4.816 ( -0.511 2.367 0.000) 2.421 4.816 ( 0.511 2.367 0.000) 2.421 5.310 ( -0.981 -0.307 0.000) 1.028 5.310 ( 0.981 -0.307 0.000) 1.028 5.358 ( -1.261 -0.188 0.000) 1.275 5.358 ( 1.261 -0.188 0.000) 1.275 5.614 ( -1.394 -2.515 0.000) 2.876 5.614 ( 1.394 -2.515 0.000) 2.876 5.709 ( -0.732 -1.216 0.000) 1.419 5.709 ( 0.732 -1.216 0.000) 1.419 5.780 ( -3.155 -0.028 0.000) 3.155 5.780 ( 3.155 -0.028 0.000) 3.155 5.901 ( -3.594 -0.912 0.000) 3.708 5.901 ( 3.594 -0.912 0.000) 3.708 6.128 ( -0.895 0.935 0.000) 1.294 6.128 ( 0.895 0.935 0.000) 1.294 6.250 ( -0.097 2.068 0.000) 2.070 6.250 ( 0.097 2.068 0.000) 2.070 6.464 ( -0.947 -1.951 0.000) 2.169 6.464 ( 0.947 -1.951 0.000) 2.169 6.736 ( -1.236 1.724 0.000) 2.121 6.736 ( 1.236 1.724 0.000) 2.121 6.812 ( -3.861 0.669 0.000) 3.918 6.812 ( 3.861 0.669 0.000) 3.918 6.991 ( -3.492 3.983 0.000) 5.297 6.991 ( 3.492 3.983 0.000) 5.297 7.027 ( -0.794 -2.734 0.000) 2.847 7.027 ( 0.794 -2.734 0.000) 2.847 7.124 ( -0.639 -4.939 0.000) 4.980 7.124 ( 0.639 -4.939 0.000) 4.980 7.154 ( -1.310 -2.043 0.000) 2.427 7.154 ( 1.310 -2.043 0.000) 2.427 7.322 ( -4.558 -0.801 0.000) 4.627 7.322 ( 4.558 -0.801 0.000) 4.627 7.458 ( -3.274 -2.758 0.000) 4.281 7.458 ( 3.274 -2.758 0.000) 4.281 7.546 ( -3.069 -3.391 0.000) 4.574 7.546 ( 3.069 -3.391 0.000) 4.574 8.294 ( -0.194 -3.802 0.000) 3.807 8.294 ( 0.194 -3.802 0.000) 3.807 8.391 ( -5.806 1.438 0.000) 5.981 8.391 ( 5.806 1.438 0.000) 5.981 8.534 ( -4.107 -5.558 0.000) 6.911 8.534 ( 4.107 -5.558 0.000) 6.911 8.735 ( -0.485 -5.035 0.000) 5.058 8.735 ( 0.485 -5.035 0.000) 5.058 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 0.000 5.453 0.000) 5.453 1.837 ( 0.000 2.785 0.000) 2.785 1.968 ( 0.000 -6.139 0.000) 6.139 1.981 ( 0.000 5.716 0.000) 5.716 1.983 ( 0.000 -6.096 0.000) 6.096 2.076 ( 0.000 9.792 0.000) 9.792 2.096 ( 0.000 0.246 0.000) 0.246 2.122 ( 0.000 5.415 0.000) 5.415 2.211 ( 0.000 4.322 0.000) 4.322 2.345 ( 0.000 4.935 0.000) 4.935 2.351 ( 0.000 2.086 0.000) 2.086 2.381 ( 0.000 3.526 0.000) 3.526 2.469 ( 0.000 9.832 0.000) 9.832 2.509 ( 0.000 0.918 0.000) 0.918 2.517 ( 0.000 5.276 0.000) 5.276 2.547 ( 0.000 -5.076 0.000) 5.076 2.576 ( 0.000 -2.421 0.000) 2.421 2.577 ( 0.000 2.006 0.000) 2.006 2.629 ( 0.000 0.832 0.000) 0.832 2.668 ( 0.000 -4.141 0.000) 4.141 2.847 ( 0.000 -0.951 0.000) 0.951 2.895 ( 0.000 1.304 0.000) 1.304 2.917 ( 0.000 0.209 0.000) 0.209 2.953 ( 0.000 -3.330 0.000) 3.330 3.082 ( 0.000 -6.328 0.000) 6.328 3.202 ( 0.000 -13.915 0.000) 13.915 3.364 ( 0.000 3.147 0.000) 3.147 3.490 ( 0.000 -4.948 0.000) 4.948 3.792 ( 0.000 6.133 0.000) 6.133 3.829 ( 0.000 4.368 0.000) 4.368 3.844 ( 0.000 18.540 0.000) 18.540 4.028 ( 0.000 7.922 0.000) 7.922 4.123 ( 0.000 10.462 0.000) 10.462 4.125 ( 0.000 9.559 0.000) 9.559 4.186 ( 0.000 6.642 0.000) 6.642 4.199 ( 0.000 8.826 0.000) 8.826 4.780 ( 0.000 1.654 0.000) 1.654 4.782 ( 0.000 1.463 0.000) 1.463 4.824 ( 0.000 0.154 0.000) 0.154 4.840 ( 0.000 -1.042 0.000) 1.042 5.134 ( 0.000 0.093 0.000) 0.093 5.140 ( 0.000 -0.456 0.000) 0.456 5.205 ( 0.000 1.088 0.000) 1.088 5.239 ( 0.000 -0.278 0.000) 0.278 5.579 ( 0.000 4.124 0.000) 4.124 5.660 ( 0.000 0.949 0.000) 0.949 5.723 ( 0.000 -1.604 0.000) 1.604 5.802 ( 0.000 -2.619 0.000) 2.619 5.860 ( 0.000 -2.980 0.000) 2.980 5.886 ( 0.000 2.961 0.000) 2.961 5.927 ( 0.000 -2.749 0.000) 2.749 6.060 ( 0.000 -4.725 0.000) 4.725 6.154 ( 0.000 2.395 0.000) 2.395 6.164 ( 0.000 4.986 0.000) 4.986 6.205 ( 0.000 0.325 0.000) 0.325 6.324 ( 0.000 2.266 0.000) 2.266 6.406 ( 0.000 -2.108 0.000) 2.108 6.445 ( 0.000 1.355 0.000) 1.355 6.601 ( 0.000 -6.303 0.000) 6.303 6.680 ( 0.000 -8.278 0.000) 8.278 6.862 ( 0.000 1.558 0.000) 1.558 6.870 ( 0.000 1.683 0.000) 1.683 6.965 ( 0.000 -0.533 0.000) 0.533 6.973 ( 0.000 0.188 0.000) 0.188 7.014 ( 0.000 0.050 0.000) 0.050 7.050 ( 0.000 0.061 0.000) 0.061 7.056 ( 0.000 -0.964 0.000) 0.964 7.085 ( 0.000 -0.532 0.000) 0.532 7.145 ( 0.000 3.091 0.000) 3.091 7.184 ( 0.000 1.535 0.000) 1.535 7.197 ( 0.000 1.985 0.000) 1.985 7.308 ( 0.000 -3.985 0.000) 3.985 7.347 ( 0.000 -3.927 0.000) 3.927 7.388 ( 0.000 -6.452 0.000) 6.452 7.727 ( 0.000 5.157 0.000) 5.157 7.837 ( 0.000 0.539 0.000) 0.539 8.073 ( 0.000 0.828 0.000) 0.828 8.230 ( 0.000 -6.789 0.000) 6.789 8.313 ( 0.000 -0.388 0.000) 0.388 8.344 ( 0.000 -2.678 0.000) 2.678 8.538 ( 0.000 -0.506 0.000) 0.506 8.541 ( 0.000 -4.063 0.000) 4.063 8.553 ( 0.000 -4.126 0.000) 4.126 8.583 ( 0.000 -1.479 0.000) 1.479 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 2.351 5.063 0.000) 5.582 1.807 ( -2.664 3.026 0.000) 4.032 1.947 ( -0.834 1.443 0.000) 1.667 1.962 ( -0.715 -2.571 0.000) 2.669 2.018 ( 1.115 -0.277 0.000) 1.149 2.053 ( -1.139 5.546 0.000) 5.662 2.124 ( 1.685 0.318 0.000) 1.715 2.135 ( 0.367 4.708 0.000) 4.722 2.241 ( 2.780 3.357 0.000) 4.359 2.316 ( -1.797 -0.659 0.000) 1.915 2.334 ( -0.921 5.060 0.000) 5.143 2.370 ( -0.341 11.040 0.000) 11.045 2.410 ( -3.726 9.441 0.000) 10.149 2.454 ( -4.845 -2.259 0.000) 5.345 2.486 ( -1.592 5.358 0.000) 5.589 2.502 ( -1.134 2.540 0.000) 2.781 2.590 ( 0.857 -0.051 0.000) 0.858 2.619 ( 1.891 -0.307 0.000) 1.916 2.672 ( 2.507 0.045 0.000) 2.508 2.762 ( 0.944 -6.056 0.000) 6.130 2.814 ( 2.963 0.502 0.000) 3.005 2.871 ( -0.429 -1.982 0.000) 2.027 2.986 ( 5.650 -2.642 0.000) 6.237 3.015 ( 2.382 -1.368 0.000) 2.746 3.066 ( -1.475 -4.923 0.000) 5.139 3.225 ( 2.096 -13.594 0.000) 13.754 3.296 ( -6.994 -0.396 0.000) 7.005 3.387 ( -5.708 -7.900 0.000) 9.747 3.828 ( 3.241 8.197 0.000) 8.814 3.865 ( 1.686 16.199 0.000) 16.286 3.900 ( 3.380 5.519 0.000) 6.471 3.995 ( -2.643 8.193 0.000) 8.608 4.127 ( 0.481 10.758 0.000) 10.769 4.128 ( 0.618 11.127 0.000) 11.144 4.196 ( 0.738 7.378 0.000) 7.415 4.214 ( 0.645 8.412 0.000) 8.436 4.775 ( -0.419 1.783 0.000) 1.832 4.778 ( -0.227 1.803 0.000) 1.817 4.829 ( 0.400 0.093 0.000) 0.411 4.841 ( 0.048 -0.580 0.000) 0.582 5.205 ( 6.135 0.362 0.000) 6.145 5.230 ( 7.150 -0.652 0.000) 7.180 5.261 ( 4.558 1.056 0.000) 4.679 5.295 ( 4.634 -0.285 0.000) 4.643 5.584 ( 0.525 3.425 0.000) 3.465 5.633 ( -2.222 1.072 0.000) 2.467 5.724 ( -0.046 -2.396 0.000) 2.397 5.784 ( -5.309 -0.012 0.000) 5.309 5.809 ( -0.117 -5.180 0.000) 5.181 5.813 ( -5.706 2.203 0.000) 6.116 5.859 ( -5.235 -2.264 0.000) 5.704 5.980 ( -6.759 -4.523 0.000) 8.133 6.154 ( 0.696 3.154 0.000) 3.230 6.180 ( 0.736 4.419 0.000) 4.480 6.249 ( 2.970 0.693 0.000) 3.050 6.344 ( 0.509 5.490 0.000) 5.513 6.395 ( -0.188 -4.834 0.000) 4.837 6.436 ( -0.580 0.924 0.000) 1.091 6.625 ( 2.185 -7.176 0.000) 7.502 6.690 ( 0.421 -7.579 0.000) 7.590 6.845 ( -1.629 2.731 0.000) 3.180 6.851 ( -0.875 1.534 0.000) 1.766 6.975 ( 0.546 -1.310 0.000) 1.419 6.983 ( -1.396 -2.525 0.000) 2.886 7.016 ( 2.563 1.567 0.000) 3.004 7.067 ( 0.180 -0.575 0.000) 0.602 7.074 ( 1.665 -0.535 0.000) 1.748 7.088 ( 0.812 -1.493 0.000) 1.700 7.105 ( -1.432 3.986 0.000) 4.236 7.159 ( -2.231 2.371 0.000) 3.256 7.272 ( 4.835 2.240 0.000) 5.328 7.300 ( -0.628 -3.858 0.000) 3.908 7.324 ( -1.217 -5.771 0.000) 5.898 7.411 ( 2.017 -4.581 0.000) 5.006 7.621 ( -8.754 2.405 0.000) 9.078 7.662 ( -10.190 -0.283 0.000) 10.194 8.209 ( 5.053 -0.655 0.000) 5.095 8.253 ( 4.250 -2.609 0.000) 4.986 8.292 ( -1.638 -0.198 0.000) 1.650 8.362 ( 1.256 -3.906 0.000) 4.103 8.515 ( -1.349 1.809 0.000) 2.256 8.524 ( -1.453 -2.588 0.000) 2.968 8.597 ( 3.046 -4.849 0.000) 5.726 8.619 ( 2.075 -3.129 0.000) 3.755 ======================= Grid point 27 (18/42) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -3.500 4.053 0.000) 5.355 1.737 ( 3.500 4.053 0.000) 5.355 1.945 ( -0.525 2.018 0.000) 2.085 1.945 ( 0.525 2.018 0.000) 2.085 2.037 ( -0.676 0.579 0.000) 0.890 2.037 ( 0.676 0.579 0.000) 0.890 2.137 ( -0.081 2.274 0.000) 2.275 2.137 ( 0.081 2.274 0.000) 2.275 2.301 ( -2.210 2.802 0.000) 3.568 2.301 ( 2.210 2.802 0.000) 3.568 2.347 ( -4.114 0.800 0.000) 4.191 2.347 ( 4.114 0.800 0.000) 4.191 2.368 ( -0.803 11.506 0.000) 11.534 2.368 ( 0.803 11.506 0.000) 11.534 2.477 ( -0.754 4.524 0.000) 4.586 2.477 ( 0.754 4.524 0.000) 4.586 2.618 ( -1.468 -1.452 0.000) 2.065 2.618 ( 1.468 -1.452 0.000) 2.065 2.719 ( -2.337 1.732 0.000) 2.909 2.719 ( 2.337 1.732 0.000) 2.909 2.893 ( -0.301 -6.170 0.000) 6.177 2.893 ( 0.301 -6.170 0.000) 6.177 3.036 ( -0.500 0.042 0.000) 0.502 3.036 ( 0.500 0.042 0.000) 0.502 3.121 ( -7.521 -5.398 0.000) 9.258 3.121 ( 7.521 -5.398 0.000) 9.258 3.291 ( -3.896 -11.663 0.000) 12.297 3.291 ( 3.896 -11.663 0.000) 12.297 3.888 ( -0.862 11.025 0.000) 11.058 3.888 ( 0.862 11.025 0.000) 11.058 3.939 ( -1.733 8.382 0.000) 8.559 3.939 ( 1.733 8.382 0.000) 8.559 4.138 ( -0.054 11.586 0.000) 11.587 4.138 ( 0.054 11.586 0.000) 11.587 4.212 ( -0.680 8.128 0.000) 8.157 4.212 ( 0.680 8.128 0.000) 8.157 4.772 ( -0.185 2.069 0.000) 2.077 4.772 ( 0.185 2.069 0.000) 2.077 4.838 ( -0.356 -0.148 0.000) 0.385 4.838 ( 0.356 -0.148 0.000) 0.385 5.320 ( -1.747 1.163 0.000) 2.099 5.320 ( 1.747 1.163 0.000) 2.099 5.355 ( -1.804 -0.257 0.000) 1.822 5.355 ( 1.804 -0.257 0.000) 1.822 5.599 ( -0.391 1.027 0.000) 1.099 5.599 ( 0.391 1.027 0.000) 1.099 5.691 ( -0.543 -0.979 0.000) 1.119 5.691 ( 0.543 -0.979 0.000) 1.119 5.761 ( -2.315 -1.114 0.000) 2.570 5.761 ( 2.315 -1.114 0.000) 2.570 5.848 ( -3.897 -3.729 0.000) 5.394 5.848 ( 3.897 -3.729 0.000) 5.394 6.176 ( -0.978 3.862 0.000) 3.984 6.176 ( 0.978 3.862 0.000) 3.984 6.312 ( -2.686 2.495 0.000) 3.666 6.312 ( 2.686 2.495 0.000) 3.666 6.418 ( -1.311 -1.169 0.000) 1.756 6.418 ( 1.311 -1.169 0.000) 1.756 6.677 ( -1.899 -8.130 0.000) 8.349 6.677 ( 1.899 -8.130 0.000) 8.349 6.829 ( -0.529 3.020 0.000) 3.066 6.829 ( 0.529 3.020 0.000) 3.066 6.973 ( -0.576 -2.390 0.000) 2.459 6.973 ( 0.576 -2.390 0.000) 2.459 7.068 ( -0.526 -0.364 0.000) 0.640 7.068 ( 0.526 -0.364 0.000) 0.640 7.091 ( -1.283 2.197 0.000) 2.544 7.091 ( 1.283 2.197 0.000) 2.544 7.110 ( -1.232 0.624 0.000) 1.381 7.110 ( 1.232 0.624 0.000) 1.381 7.293 ( -0.271 -3.376 0.000) 3.386 7.293 ( 0.271 -3.376 0.000) 3.386 7.425 ( -8.396 -0.043 0.000) 8.396 7.425 ( 8.396 -0.043 0.000) 8.396 7.488 ( -5.728 -2.444 0.000) 6.227 7.488 ( 5.728 -2.444 0.000) 6.227 8.255 ( -1.669 -0.129 0.000) 1.674 8.255 ( 1.669 -0.129 0.000) 1.674 8.361 ( -2.638 -4.145 0.000) 4.913 8.361 ( 2.638 -4.145 0.000) 4.913 8.497 ( -0.333 1.823 0.000) 1.853 8.497 ( 0.333 1.823 0.000) 1.853 8.640 ( -0.514 -4.526 0.000) 4.555 8.640 ( 0.514 -4.526 0.000) 4.555 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( 0.000 -9.171 0.000) 9.171 1.794 ( 0.000 9.171 0.000) 9.171 1.888 ( 0.000 -3.259 0.000) 3.259 1.888 ( 0.000 3.259 0.000) 3.259 2.069 ( 0.000 -2.990 0.000) 2.990 2.069 ( 0.000 2.990 0.000) 2.990 2.189 ( 0.000 -0.821 0.000) 0.821 2.189 ( 0.000 0.821 0.000) 0.821 2.281 ( 0.000 -3.416 0.000) 3.416 2.281 ( 0.000 3.416 0.000) 3.416 2.428 ( 0.000 -4.453 0.000) 4.453 2.428 ( 0.000 4.453 0.000) 4.453 2.525 ( 0.000 -5.690 0.000) 5.690 2.525 ( 0.000 5.690 0.000) 5.690 2.542 ( 0.000 -1.063 0.000) 1.063 2.542 ( 0.000 1.063 0.000) 1.063 2.602 ( 0.000 -3.660 0.000) 3.660 2.602 ( 0.000 3.660 0.000) 3.660 2.621 ( 0.000 -3.323 0.000) 3.323 2.621 ( 0.000 3.323 0.000) 3.323 2.918 ( 0.000 -0.349 0.000) 0.349 2.918 ( 0.000 0.349 0.000) 0.349 2.935 ( 0.000 -5.157 0.000) 5.157 2.935 ( 0.000 5.157 0.000) 5.157 2.973 ( 0.000 -0.183 0.000) 0.183 2.973 ( 0.000 0.183 0.000) 0.183 3.414 ( 0.000 -2.700 0.000) 2.700 3.414 ( 0.000 2.700 0.000) 2.700 3.865 ( 0.000 -0.974 0.000) 0.974 3.865 ( 0.000 0.974 0.000) 0.974 4.069 ( 0.000 -4.191 0.000) 4.191 4.069 ( 0.000 4.191 0.000) 4.191 4.239 ( 0.000 -1.578 0.000) 1.578 4.239 ( 0.000 1.578 0.000) 1.578 4.261 ( 0.000 -2.552 0.000) 2.552 4.261 ( 0.000 2.552 0.000) 2.552 4.811 ( 0.000 -1.298 0.000) 1.298 4.811 ( 0.000 1.298 0.000) 1.298 4.812 ( 0.000 -1.538 0.000) 1.538 4.812 ( 0.000 1.538 0.000) 1.538 5.136 ( 0.000 -0.080 0.000) 0.080 5.136 ( 0.000 0.080 0.000) 0.080 5.228 ( 0.000 -0.980 0.000) 0.980 5.228 ( 0.000 0.980 0.000) 0.980 5.687 ( 0.000 -1.733 0.000) 1.733 5.687 ( 0.000 1.733 0.000) 1.733 5.690 ( 0.000 -6.523 0.000) 6.523 5.690 ( 0.000 6.523 0.000) 6.523 5.872 ( 0.000 -2.388 0.000) 2.388 5.872 ( 0.000 2.388 0.000) 2.388 5.963 ( 0.000 -4.647 0.000) 4.647 5.963 ( 0.000 4.647 0.000) 4.647 6.199 ( 0.000 -1.489 0.000) 1.489 6.199 ( 0.000 1.489 0.000) 1.489 6.269 ( 0.000 -5.258 0.000) 5.258 6.269 ( 0.000 5.258 0.000) 5.258 6.471 ( 0.000 -6.141 0.000) 6.141 6.471 ( 0.000 6.141 0.000) 6.141 6.516 ( 0.000 -6.384 0.000) 6.384 6.516 ( 0.000 6.384 0.000) 6.384 6.919 ( 0.000 -2.932 0.000) 2.932 6.919 ( 0.000 2.932 0.000) 2.932 6.927 ( 0.000 -3.654 0.000) 3.654 6.927 ( 0.000 3.654 0.000) 3.654 7.036 ( 0.000 -1.314 0.000) 1.314 7.036 ( 0.000 1.314 0.000) 1.314 7.069 ( 0.000 -1.081 0.000) 1.081 7.069 ( 0.000 1.081 0.000) 1.081 7.215 ( 0.000 -1.918 0.000) 1.918 7.215 ( 0.000 1.918 0.000) 1.918 7.234 ( 0.000 -3.328 0.000) 3.328 7.234 ( 0.000 3.328 0.000) 3.328 7.298 ( 0.000 -0.642 0.000) 0.642 7.298 ( 0.000 0.642 0.000) 0.642 7.811 ( 0.000 -3.018 0.000) 3.018 7.811 ( 0.000 3.018 0.000) 3.018 8.122 ( 0.000 -4.007 0.000) 4.007 8.122 ( 0.000 4.007 0.000) 4.007 8.312 ( 0.000 -0.644 0.000) 0.644 8.312 ( 0.000 0.644 0.000) 0.644 8.504 ( 0.000 -0.444 0.000) 0.444 8.504 ( 0.000 0.444 0.000) 0.444 8.551 ( 0.000 -1.441 0.000) 1.441 8.551 ( 0.000 1.441 0.000) 1.441 ======================= Grid point 32 (20/42) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 1.266 -8.494 0.000) 8.587 1.809 ( 1.266 8.494 0.000) 8.587 1.874 ( -1.164 -4.273 0.000) 4.429 1.874 ( -1.164 4.273 0.000) 4.429 2.092 ( 1.670 -3.565 0.000) 3.937 2.092 ( 1.670 3.565 0.000) 3.937 2.167 ( -1.713 -2.569 0.000) 3.088 2.167 ( -1.713 2.569 0.000) 3.088 2.287 ( 0.947 -1.735 0.000) 1.977 2.287 ( 0.947 1.735 0.000) 1.977 2.399 ( -2.649 -2.754 0.000) 3.821 2.399 ( -2.649 2.754 0.000) 3.821 2.547 ( 1.472 -6.049 0.000) 6.226 2.547 ( 1.472 6.049 0.000) 6.226 2.558 ( 0.777 -2.971 0.000) 3.071 2.558 ( 0.777 2.971 0.000) 3.071 2.598 ( 0.260 -8.482 0.000) 8.486 2.598 ( 0.260 8.482 0.000) 8.486 2.609 ( -0.691 -6.176 0.000) 6.215 2.609 ( -0.691 6.176 0.000) 6.215 2.934 ( 1.085 -6.174 0.000) 6.269 2.934 ( 1.085 6.174 0.000) 6.269 2.940 ( 0.386 -6.862 0.000) 6.873 2.940 ( 0.386 6.862 0.000) 6.873 3.009 ( 3.261 -2.430 0.000) 4.067 3.009 ( 3.261 2.430 0.000) 4.067 3.295 ( -8.777 -1.674 0.000) 8.935 3.295 ( -8.777 1.674 0.000) 8.936 3.935 ( 4.498 -2.059 0.000) 4.947 3.935 ( 4.498 2.059 0.000) 4.947 4.053 ( -1.405 -2.878 0.000) 3.203 4.053 ( -1.405 2.878 0.000) 3.203 4.255 ( 1.278 -1.798 0.000) 2.206 4.255 ( 1.278 1.799 0.000) 2.206 4.272 ( 0.709 -2.625 0.000) 2.719 4.272 ( 0.709 2.625 0.000) 2.719 4.813 ( 0.147 -1.504 0.000) 1.511 4.813 ( 0.147 1.504 0.000) 1.511 4.814 ( 0.123 -1.919 0.000) 1.923 4.814 ( 0.123 1.919 0.000) 1.923 5.217 ( 6.776 -0.697 0.000) 6.812 5.217 ( 6.776 0.697 0.000) 6.812 5.284 ( 4.609 -0.970 0.000) 4.710 5.284 ( 4.609 0.970 0.000) 4.710 5.671 ( -1.533 -2.545 0.000) 2.971 5.671 ( -1.533 2.545 0.000) 2.971 5.683 ( -0.925 -6.058 0.000) 6.128 5.683 ( -0.925 6.058 0.000) 6.128 5.813 ( -4.204 -2.029 0.000) 4.668 5.813 ( -4.204 2.029 0.000) 4.668 5.883 ( -6.210 -4.612 0.000) 7.735 5.883 ( -6.210 4.612 0.000) 7.735 6.223 ( 1.993 -3.178 0.000) 3.752 6.223 ( 1.993 3.178 0.000) 3.752 6.284 ( 0.535 -5.718 0.000) 5.743 6.284 ( 0.535 5.718 0.000) 5.743 6.474 ( 0.733 -7.305 0.000) 7.342 6.474 ( 0.733 7.305 0.000) 7.342 6.520 ( -0.006 -7.441 0.000) 7.441 6.520 ( -0.006 7.441 0.000) 7.441 6.914 ( -0.441 -3.890 0.000) 3.915 6.914 ( -0.441 3.890 0.000) 3.915 6.916 ( -0.821 -3.769 0.000) 3.857 6.916 ( -0.821 3.769 0.000) 3.857 7.053 ( 1.313 -1.534 0.000) 2.019 7.053 ( 1.313 1.534 0.000) 2.019 7.072 ( 0.212 -0.641 0.000) 0.675 7.072 ( 0.212 0.641 0.000) 0.675 7.202 ( -0.654 -5.543 0.000) 5.582 7.202 ( -0.654 5.543 0.000) 5.582 7.224 ( -0.914 -3.771 0.000) 3.880 7.224 ( -0.914 3.771 0.000) 3.880 7.333 ( 3.208 -3.351 0.000) 4.639 7.333 ( 3.208 3.352 0.000) 4.639 7.652 ( -10.768 -0.881 0.000) 10.804 7.652 ( -10.768 0.881 0.000) 10.804 8.214 ( 5.049 -1.363 0.000) 5.230 8.214 ( 5.049 1.363 0.000) 5.230 8.306 ( -0.560 -1.735 0.000) 1.823 8.306 ( -0.560 1.735 0.000) 1.823 8.523 ( 1.633 -2.251 0.000) 2.781 8.523 ( 1.633 2.251 0.000) 2.781 8.561 ( 0.526 -2.706 0.000) 2.757 8.561 ( 0.526 2.706 0.000) 2.757 ======================= Grid point 34 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( -1.684 -6.558 0.000) 6.771 1.842 ( 1.684 -6.558 0.000) 6.771 1.842 ( -1.684 6.559 0.000) 6.771 1.842 ( 1.684 6.559 0.000) 6.771 2.128 ( -1.772 -3.672 0.000) 4.077 2.128 ( 1.772 -3.672 0.000) 4.077 2.128 ( -1.772 3.672 0.000) 4.077 2.128 ( 1.772 3.672 0.000) 4.077 2.332 ( -3.079 -0.967 0.000) 3.228 2.332 ( -3.079 0.967 0.000) 3.228 2.332 ( 3.079 -0.967 0.000) 3.228 2.332 ( 3.079 0.967 0.000) 3.228 2.562 ( -0.060 -3.690 0.000) 3.690 2.562 ( 0.060 -3.690 0.000) 3.690 2.562 ( -0.060 3.690 0.000) 3.690 2.562 ( 0.060 3.690 0.000) 3.690 2.607 ( -0.065 -10.341 0.000) 10.342 2.607 ( 0.065 -10.341 0.000) 10.342 2.607 ( -0.065 10.342 0.000) 10.342 2.607 ( 0.065 10.342 0.000) 10.342 2.947 ( -0.027 -7.861 0.000) 7.861 2.947 ( 0.027 -7.861 0.000) 7.861 2.947 ( -0.027 7.861 0.000) 7.861 2.947 ( 0.027 7.861 0.000) 7.861 3.117 ( -7.004 -5.105 0.000) 8.667 3.117 ( 7.004 -5.105 0.000) 8.667 3.117 ( -7.004 5.105 0.000) 8.667 3.117 ( 7.004 5.105 0.000) 8.667 4.011 ( -2.614 -1.333 0.000) 2.934 4.011 ( 2.614 -1.333 0.000) 2.934 4.011 ( -2.614 1.333 0.000) 2.934 4.011 ( 2.614 1.333 0.000) 2.934 4.277 ( -0.454 -1.926 0.000) 1.979 4.277 ( 0.454 -1.926 0.000) 1.979 4.277 ( -0.454 1.926 0.000) 1.979 4.277 ( 0.454 1.926 0.000) 1.979 4.815 ( -0.020 -1.929 0.000) 1.929 4.815 ( 0.020 -1.929 0.000) 1.929 4.815 ( -0.020 1.929 0.000) 1.929 4.815 ( 0.020 1.929 0.000) 1.929 5.344 ( -1.970 -0.932 0.000) 2.180 5.344 ( -1.970 0.932 0.000) 2.180 5.344 ( 1.970 -0.932 0.000) 2.180 5.344 ( 1.970 0.932 0.000) 2.180 5.645 ( -0.854 -3.117 0.000) 3.232 5.645 ( 0.854 -3.117 0.000) 3.232 5.645 ( -0.854 3.118 0.000) 3.232 5.645 ( 0.854 3.118 0.000) 3.232 5.778 ( -2.022 -2.746 0.000) 3.410 5.778 ( 2.022 -2.746 0.000) 3.410 5.778 ( -2.022 2.746 0.000) 3.410 5.778 ( 2.022 2.746 0.000) 3.410 6.268 ( -1.836 -4.839 0.000) 5.176 6.268 ( 1.836 -4.839 0.000) 5.176 6.268 ( -1.836 4.839 0.000) 5.176 6.268 ( 1.836 4.839 0.000) 5.176 6.504 ( -1.485 -7.995 0.000) 8.132 6.504 ( 1.485 -7.995 0.000) 8.132 6.504 ( -1.485 7.995 0.000) 8.132 6.504 ( 1.485 7.995 0.000) 8.132 6.906 ( -0.077 -4.085 0.000) 4.086 6.906 ( 0.077 -4.085 0.000) 4.086 6.906 ( -0.076 4.085 0.000) 4.086 6.906 ( 0.076 4.085 0.000) 4.086 7.073 ( -0.298 -0.851 0.000) 0.902 7.073 ( 0.298 -0.851 0.000) 0.902 7.073 ( -0.298 0.851 0.000) 0.902 7.073 ( 0.298 0.851 0.000) 0.902 7.203 ( -0.765 -5.079 0.000) 5.136 7.203 ( 0.765 -5.079 0.000) 5.136 7.203 ( -0.765 5.079 0.000) 5.136 7.203 ( 0.765 5.079 0.000) 5.136 7.446 ( -7.674 -1.777 0.000) 7.877 7.446 ( -7.674 1.777 0.000) 7.877 7.446 ( 7.674 -1.777 0.000) 7.877 7.446 ( 7.674 1.777 0.000) 7.877 8.284 ( -1.753 -2.963 0.000) 3.443 8.284 ( 1.753 -2.963 0.000) 3.443 8.284 ( -1.753 2.963 0.000) 3.443 8.284 ( 1.753 2.963 0.000) 3.443 8.557 ( -1.091 -3.753 0.000) 3.908 8.557 ( 1.091 -3.753 0.000) 3.908 8.557 ( -1.091 3.753 0.000) 3.908 8.557 ( 1.091 3.753 0.000) 3.908 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 0.000 0.000 22.050) 22.050 0.632 ( 0.000 0.000 26.932) 26.932 0.945 ( 0.000 0.000 29.689) 29.689 0.989 ( 0.000 0.000 -8.386) 8.386 1.195 ( 0.000 0.000 -22.412) 22.412 1.468 ( 0.000 0.000 4.397) 4.397 1.707 ( 0.000 0.000 4.478) 4.478 1.770 ( 0.000 0.000 -6.338) 6.338 1.779 ( 0.000 0.000 5.127) 5.127 1.800 ( 0.000 0.000 -11.556) 11.556 1.866 ( 0.000 0.000 -6.080) 6.080 1.898 ( 0.000 0.000 -5.137) 5.137 1.970 ( 0.000 0.000 -4.126) 4.126 2.012 ( 0.000 0.000 -18.682) 18.682 2.050 ( 0.000 0.000 7.761) 7.761 2.084 ( 0.000 0.000 2.297) 2.297 2.216 ( 0.000 0.000 -1.539) 1.539 2.242 ( 0.000 0.000 1.675) 1.675 2.275 ( 0.000 0.000 -0.810) 0.810 2.283 ( 0.000 0.000 -4.650) 4.650 2.476 ( 0.000 0.000 9.847) 9.847 2.565 ( 0.000 0.000 2.266) 2.266 2.611 ( 0.000 0.000 -1.536) 1.536 2.677 ( 0.000 0.000 13.645) 13.645 2.727 ( 0.000 0.000 -10.178) 10.178 2.967 ( 0.000 0.000 13.107) 13.107 2.987 ( 0.000 0.000 -12.134) 12.134 3.135 ( 0.000 0.000 7.231) 7.231 3.311 ( 0.000 0.000 1.697) 1.697 3.387 ( 0.000 0.000 -10.547) 10.547 3.440 ( 0.000 0.000 1.419) 1.419 3.520 ( 0.000 0.000 -4.895) 4.895 3.578 ( 0.000 0.000 9.222) 9.222 3.743 ( 0.000 0.000 -4.171) 4.171 4.113 ( 0.000 0.000 9.763) 9.763 4.315 ( 0.000 0.000 -7.288) 7.288 4.639 ( 0.000 0.000 -0.360) 0.360 4.680 ( 0.000 0.000 -3.562) 3.562 4.836 ( 0.000 0.000 4.622) 4.622 4.870 ( 0.000 0.000 1.740) 1.740 4.954 ( 0.000 0.000 0.173) 0.173 4.957 ( 0.000 0.000 -0.132) 0.132 5.209 ( 0.000 0.000 0.530) 0.530 5.223 ( 0.000 0.000 -0.595) 0.595 5.395 ( 0.000 0.000 0.702) 0.702 5.410 ( 0.000 0.000 -0.486) 0.486 5.491 ( 0.000 0.000 2.109) 2.109 5.586 ( 0.000 0.000 -6.358) 6.358 5.808 ( 0.000 0.000 0.163) 0.163 5.834 ( 0.000 0.000 -1.580) 1.580 6.021 ( 0.000 0.000 0.708) 0.708 6.040 ( 0.000 0.000 -0.781) 0.781 6.164 ( 0.000 0.000 12.898) 12.898 6.375 ( 0.000 0.000 7.358) 7.358 6.404 ( 0.000 0.000 0.772) 0.772 6.421 ( 0.000 0.000 -0.536) 0.536 6.445 ( 0.000 0.000 -11.027) 11.027 6.553 ( 0.000 0.000 0.793) 0.793 6.566 ( 0.000 0.000 -8.195) 8.195 6.577 ( 0.000 0.000 -1.186) 1.186 6.798 ( 0.000 0.000 1.119) 1.119 6.822 ( 0.000 0.000 -0.812) 0.812 6.912 ( 0.000 0.000 0.331) 0.331 6.924 ( 0.000 0.000 -0.656) 0.656 6.976 ( 0.000 0.000 0.247) 0.247 6.978 ( 0.000 0.000 0.024) 0.024 7.007 ( 0.000 0.000 0.249) 0.249 7.021 ( 0.000 0.000 -0.943) 0.943 7.236 ( 0.000 0.000 4.463) 4.463 7.290 ( 0.000 0.000 -0.403) 0.403 7.328 ( 0.000 0.000 -2.571) 2.571 7.333 ( 0.000 0.000 -1.848) 1.848 7.690 ( 0.000 0.000 9.201) 9.201 7.797 ( 0.000 0.000 2.117) 2.117 7.819 ( 0.000 0.000 -4.069) 4.069 7.894 ( 0.000 0.000 -3.805) 3.805 8.211 ( 0.000 0.000 2.403) 2.403 8.271 ( 0.000 0.000 -2.370) 2.370 8.708 ( 0.000 0.000 1.278) 1.278 8.755 ( 0.000 0.000 -2.298) 2.298 8.934 ( 0.000 0.000 1.777) 1.777 8.978 ( 0.000 0.000 -1.624) 1.624 9.026 ( 0.000 0.000 3.916) 3.916 9.109 ( 0.000 0.000 -2.903) 2.903 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 15.042 0.000 16.433) 22.278 0.833 ( 16.195 0.000 19.344) 25.229 1.111 ( 10.466 0.000 -15.794) 18.947 1.182 ( 14.562 0.000 23.831) 27.928 1.289 ( 8.073 0.000 -19.139) 20.772 1.399 ( -5.216 0.000 10.719) 11.921 1.551 ( -8.896 0.000 -10.837) 14.021 1.605 ( -14.354 0.000 5.659) 15.429 1.773 ( -9.866 0.000 -7.839) 12.601 1.826 ( 7.706 0.000 4.025) 8.694 1.876 ( -1.267 0.000 -1.957) 2.331 1.939 ( 9.260 0.000 -6.027) 11.049 2.012 ( 0.772 0.000 8.284) 8.320 2.129 ( 13.118 0.000 -6.099) 14.466 2.129 ( -3.150 0.000 0.000) 3.150 2.175 ( 1.731 0.000 1.006) 2.003 2.179 ( 13.187 0.000 -15.909) 20.664 2.238 ( -1.155 0.000 -2.117) 2.412 2.341 ( 6.628 0.000 2.064) 6.942 2.405 ( 6.240 0.000 -2.883) 6.873 2.429 ( -3.315 0.000 6.204) 7.034 2.544 ( -2.056 0.000 2.099) 2.939 2.567 ( -9.828 0.000 7.701) 12.486 2.589 ( -2.136 0.000 -1.547) 2.637 2.627 ( -7.806 0.000 -4.621) 9.071 2.749 ( -14.340 0.000 11.439) 18.344 2.836 ( -12.446 0.000 -9.754) 15.813 3.056 ( -13.828 0.000 -12.362) 18.548 3.231 ( 0.708 0.000 7.962) 7.994 3.306 ( -2.211 0.000 -0.819) 2.358 3.520 ( -0.123 0.000 1.870) 1.874 3.540 ( 1.890 0.000 0.801) 2.053 3.652 ( 3.363 0.000 3.883) 5.137 3.729 ( 0.558 0.000 1.367) 1.477 4.176 ( 4.151 0.000 3.606) 5.499 4.301 ( -1.416 0.000 -5.794) 5.965 4.676 ( 2.653 0.000 -0.310) 2.671 4.708 ( 1.962 0.000 -2.349) 3.061 4.852 ( 0.888 0.000 2.634) 2.780 4.880 ( 1.005 0.000 0.294) 1.048 4.967 ( 1.042 0.000 0.117) 1.048 4.969 ( 0.918 0.000 -0.054) 0.920 5.199 ( -0.713 0.000 0.383) 0.809 5.210 ( -1.049 0.000 -0.462) 1.146 5.489 ( 6.610 0.000 2.862) 7.203 5.539 ( 3.606 0.000 1.384) 3.862 5.603 ( 8.171 0.000 -4.397) 9.279 5.651 ( 4.189 0.000 -5.476) 6.895 5.855 ( 5.438 0.000 -0.516) 5.462 5.872 ( 4.798 0.000 -1.472) 5.019 6.024 ( 0.196 0.000 0.494) 0.532 6.037 ( -0.293 0.000 -0.542) 0.616 6.145 ( -3.384 0.000 8.459) 9.111 6.275 ( -3.242 0.000 7.442) 8.118 6.350 ( -9.001 0.000 -7.998) 12.041 6.409 ( 0.387 0.000 0.538) 0.663 6.421 ( -0.032 0.000 -0.399) 0.400 6.481 ( -6.722 0.000 -8.421) 10.775 6.553 ( 0.103 0.000 0.610) 0.618 6.571 ( -0.517 0.000 -0.799) 0.951 6.801 ( 0.254 0.000 0.755) 0.797 6.818 ( -0.350 0.000 -0.639) 0.728 6.922 ( 0.830 0.000 0.266) 0.872 6.931 ( 0.630 0.000 -0.552) 0.837 6.969 ( -0.619 0.000 0.309) 0.692 6.972 ( -0.552 0.000 -0.026) 0.552 6.998 ( -3.147 0.000 3.718) 4.871 7.033 ( -0.924 0.000 -0.558) 1.079 7.165 ( 0.643 0.000 3.159) 3.224 7.226 ( -3.109 0.000 -1.687) 3.538 7.354 ( 2.568 0.000 0.724) 2.668 7.390 ( 1.448 0.000 -1.877) 2.371 7.710 ( 1.301 0.000 8.321) 8.422 7.778 ( -1.645 0.000 3.220) 3.616 7.839 ( 1.425 0.000 -4.161) 4.399 7.886 ( -0.516 0.000 -4.174) 4.206 8.194 ( -0.377 0.000 2.885) 2.909 8.246 ( -1.626 0.000 -1.394) 2.142 8.704 ( 0.303 0.000 0.534) 0.614 8.751 ( -1.226 0.000 -3.379) 3.595 8.935 ( 0.533 0.000 3.156) 3.201 8.993 ( -0.851 0.000 2.100) 2.266 9.043 ( 2.044 0.000 -1.675) 2.642 9.090 ( -0.600 0.000 -2.011) 2.098 ======================= Grid point 67 (24/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -15.109 0.000 11.429) 18.945 1.049 ( 15.109 0.000 11.429) 18.945 1.220 ( -18.330 0.000 10.812) 21.282 1.220 ( 18.330 0.000 10.812) 21.282 1.335 ( -9.289 0.000 -11.482) 14.769 1.335 ( 9.289 0.000 -11.482) 14.769 1.531 ( -11.500 0.000 -13.653) 17.851 1.531 ( 11.500 0.000 -13.653) 17.851 1.681 ( -15.788 0.000 6.882) 17.223 1.681 ( 15.788 0.000 6.882) 17.223 2.059 ( -3.065 0.000 6.168) 6.887 2.059 ( 3.065 0.000 6.168) 6.887 2.074 ( -4.847 0.000 8.450) 9.741 2.074 ( 4.847 0.000 8.450) 9.741 2.210 ( -1.474 0.000 -2.338) 2.764 2.210 ( 1.474 0.000 -2.338) 2.764 2.332 ( -4.846 0.000 -0.199) 4.850 2.332 ( 4.846 0.000 -0.199) 4.850 2.401 ( -2.432 0.000 -7.671) 8.047 2.401 ( 2.432 0.000 -7.671) 8.047 2.469 ( -4.659 0.000 1.918) 5.038 2.469 ( 4.659 0.000 1.918) 5.038 2.521 ( -4.097 0.000 -1.808) 4.478 2.521 ( 4.097 0.000 -1.808) 4.478 2.549 ( -3.127 0.000 -0.780) 3.223 2.549 ( 3.127 0.000 -0.780) 3.223 2.694 ( -11.604 0.000 -12.497) 17.054 2.694 ( 11.604 0.000 -12.497) 17.054 3.273 ( -2.163 0.000 4.981) 5.431 3.273 ( 2.163 0.000 4.981) 5.431 3.535 ( -1.350 0.000 -0.565) 1.464 3.535 ( 1.350 0.000 -0.565) 1.464 3.715 ( -2.101 0.000 5.737) 6.110 3.715 ( 2.101 0.000 5.737) 6.110 4.254 ( -2.991 0.000 -2.170) 3.695 4.254 ( 2.991 0.000 -2.170) 3.695 4.722 ( -1.039 0.000 0.367) 1.102 4.722 ( 1.039 0.000 0.367) 1.102 4.881 ( -1.094 0.000 -0.025) 1.094 4.881 ( 1.094 0.000 -0.025) 1.094 4.982 ( -0.038 0.000 0.047) 0.060 4.982 ( 0.038 0.000 0.047) 0.060 5.192 ( -0.295 0.000 -0.051) 0.300 5.192 ( 0.295 0.000 -0.051) 0.300 5.576 ( -0.888 0.000 1.975) 2.166 5.576 ( 0.888 0.000 1.975) 2.166 5.685 ( -0.937 0.000 -2.795) 2.948 5.685 ( 0.937 0.000 -2.795) 2.948 5.996 ( -6.471 0.000 1.885) 6.741 5.996 ( 6.471 0.000 1.885) 6.741 6.029 ( -0.331 0.000 -0.013) 0.331 6.029 ( 0.331 0.000 -0.013) 0.331 6.097 ( -10.952 0.000 -1.166) 11.014 6.097 ( 10.952 0.000 -1.166) 11.014 6.335 ( -5.441 0.000 -2.079) 5.825 6.335 ( 5.441 0.000 -2.079) 5.825 6.417 ( -0.310 0.000 0.026) 0.311 6.417 ( 0.310 0.000 0.026) 0.311 6.559 ( -0.461 0.000 0.003) 0.462 6.559 ( 0.461 0.000 0.003) 0.462 6.809 ( -0.460 0.000 -0.027) 0.460 6.809 ( 0.460 0.000 -0.027) 0.460 6.939 ( -0.425 0.000 -0.119) 0.442 6.939 ( 0.425 0.000 -0.119) 0.442 6.960 ( -0.286 0.000 0.136) 0.317 6.960 ( 0.286 0.000 0.136) 0.317 6.980 ( -2.229 0.000 1.083) 2.478 6.980 ( 2.229 0.000 1.083) 2.478 7.194 ( -0.927 0.000 0.528) 1.066 7.194 ( 0.927 0.000 0.528) 1.066 7.395 ( -0.920 0.000 -1.190) 1.504 7.395 ( 0.920 0.000 -1.190) 1.504 7.740 ( -1.637 0.000 5.620) 5.854 7.740 ( 1.637 0.000 5.620) 5.854 7.868 ( -1.180 0.000 -4.132) 4.298 7.868 ( 1.180 0.000 -4.132) 4.298 8.210 ( -1.554 0.000 0.718) 1.712 8.210 ( 1.554 0.000 0.718) 1.712 8.721 ( -1.238 0.000 -0.910) 1.537 8.721 ( 1.238 0.000 -0.910) 1.537 8.960 ( -1.664 0.000 3.497) 3.872 8.960 ( 1.664 0.000 3.497) 3.872 9.078 ( -0.993 0.000 -3.276) 3.423 9.078 ( 0.993 0.000 -3.276) 3.423 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 0.000 11.004 17.212) 20.429 0.714 ( 0.000 17.584 14.393) 22.724 1.077 ( 0.000 9.540 -15.760) 18.422 1.136 ( 0.000 -1.998 -24.294) 24.376 1.415 ( 0.000 32.209 28.394) 42.937 1.498 ( 0.000 2.710 4.055) 4.877 1.641 ( 0.000 -3.971 -1.852) 4.382 1.775 ( 0.000 2.333 4.193) 4.799 1.846 ( 0.000 5.132 1.045) 5.237 1.869 ( 0.000 2.862 -1.031) 3.042 1.926 ( 0.000 1.742 -3.349) 3.775 1.937 ( 0.000 8.524 1.101) 8.595 2.058 ( 0.000 9.367 -5.414) 10.819 2.081 ( 0.000 5.065 6.103) 7.931 2.178 ( 0.000 13.757 -20.913) 25.032 2.196 ( 0.000 5.868 1.044) 5.960 2.279 ( 0.000 5.317 -4.278) 6.825 2.311 ( 0.000 4.896 -4.748) 6.821 2.370 ( 0.000 11.482 1.065) 11.531 2.402 ( 0.000 11.250 -0.616) 11.266 2.501 ( 0.000 4.403 8.458) 9.535 2.587 ( 0.000 2.479 2.224) 3.331 2.625 ( 0.000 1.456 -0.182) 1.468 2.687 ( 0.000 1.006 10.558) 10.606 2.751 ( 0.000 2.791 -9.068) 9.487 2.991 ( 0.000 0.438 -12.314) 12.321 3.006 ( 0.000 3.849 12.404) 12.987 3.167 ( 0.000 3.160 5.860) 6.657 3.247 ( 0.000 -2.919 4.864) 5.673 3.359 ( 0.000 -2.299 -10.296) 10.549 3.454 ( 0.000 0.449 2.108) 2.155 3.517 ( 0.000 -0.326 -3.573) 3.587 3.565 ( 0.000 0.012 8.008) 8.008 3.726 ( 0.000 -1.300 -4.597) 4.777 4.068 ( 0.000 -4.269 9.161) 10.106 4.258 ( 0.000 -5.716 -6.687) 8.797 4.646 ( 0.000 0.792 -0.366) 0.872 4.677 ( 0.000 -0.027 -2.772) 2.772 4.806 ( 0.000 -2.037 3.305) 3.882 4.831 ( 0.000 -2.944 1.261) 3.202 5.076 ( 0.000 9.240 0.665) 9.264 5.148 ( 0.000 10.286 -7.061) 12.476 5.223 ( 0.000 0.399 0.848) 0.937 5.234 ( 0.000 0.351 -0.178) 0.393 5.486 ( 0.000 8.243 0.354) 8.251 5.490 ( 0.000 8.010 -0.001) 8.010 5.529 ( 0.000 5.225 0.511) 5.250 5.593 ( 0.000 1.234 -5.156) 5.301 5.802 ( 0.000 -0.332 0.313) 0.456 5.822 ( 0.000 -1.204 -0.896) 1.501 5.904 ( 0.000 -6.302 3.609) 7.262 5.968 ( 0.000 -5.817 -1.836) 6.100 6.143 ( 0.000 -2.061 10.892) 11.085 6.280 ( 0.000 -4.792 6.249) 7.875 6.355 ( 0.000 -2.493 -4.553) 5.191 6.447 ( 0.000 -2.792 -7.343) 7.856 6.487 ( 0.000 0.745 -0.767) 1.069 6.510 ( 0.000 4.257 -0.162) 4.260 6.646 ( 0.000 5.476 0.187) 5.479 6.684 ( 0.000 1.810 -2.446) 3.043 6.798 ( 0.000 -2.722 1.409) 3.065 6.812 ( 0.000 0.970 -0.003) 0.970 6.849 ( 0.000 -4.863 0.576) 4.897 6.886 ( 0.000 -2.977 -2.887) 4.147 6.959 ( 0.000 0.407 0.048) 0.409 6.964 ( 0.000 2.038 -0.324) 2.064 7.035 ( 0.000 1.339 1.510) 2.018 7.078 ( 0.000 2.758 -2.038) 3.429 7.264 ( 0.000 0.850 2.068) 2.236 7.314 ( 0.000 1.490 -1.422) 2.059 7.391 ( 0.000 4.707 -0.659) 4.753 7.393 ( 0.000 5.367 -1.208) 5.501 7.678 ( 0.000 -1.435 7.844) 7.974 7.750 ( 0.000 -4.538 1.636) 4.824 7.776 ( 0.000 -4.299 -3.200) 5.360 7.842 ( 0.000 -4.969 -3.458) 6.054 8.243 ( 0.000 1.451 -0.294) 1.480 8.269 ( 0.000 -0.576 -1.747) 1.839 8.699 ( 0.000 -0.958 2.060) 2.272 8.771 ( 0.000 -0.151 -4.200) 4.202 8.887 ( 0.000 -4.780 2.453) 5.373 8.944 ( 0.000 -3.391 -2.118) 3.998 8.982 ( 0.000 -3.975 2.768) 4.844 9.036 ( 0.000 -6.226 -1.373) 6.376 ======================= Grid point 71 (26/42) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 14.895 4.134 15.826) 22.123 0.867 ( 11.809 13.513 11.301) 21.207 1.187 ( 8.736 7.498 -13.241) 17.546 1.242 ( 9.295 -1.391 -20.168) 22.250 1.397 ( -7.616 5.411 2.224) 9.604 1.501 ( -9.424 -0.088 -1.690) 9.575 1.580 ( 6.346 20.778 19.206) 28.998 1.694 ( -10.585 6.683 1.018) 12.560 1.822 ( -5.099 5.103 -4.840) 8.687 1.868 ( 8.169 3.373 8.046) 11.952 1.932 ( 2.140 4.684 0.595) 5.184 1.991 ( 2.165 5.788 -2.518) 6.673 2.066 ( 1.881 4.456 9.653) 10.797 2.135 ( 6.248 2.209 -3.891) 7.685 2.229 ( 1.433 8.107 -2.152) 8.509 2.292 ( 7.046 10.490 -12.766) 17.962 2.319 ( 3.302 10.019 -4.719) 11.556 2.347 ( 3.953 6.587 -3.626) 8.495 2.402 ( 1.563 6.600 2.474) 7.219 2.444 ( 3.193 6.429 0.451) 7.192 2.484 ( 0.656 6.425 0.146) 6.461 2.539 ( -4.403 1.411 1.995) 5.035 2.598 ( -2.455 2.329 0.192) 3.389 2.623 ( -4.408 4.856 4.747) 8.096 2.683 ( -5.464 5.386 -4.158) 8.726 2.819 ( -13.422 6.437 8.818) 17.302 2.857 ( -9.984 2.676 -7.478) 12.758 3.091 ( -12.340 3.783 -9.975) 16.312 3.238 ( 1.045 1.068 6.491) 6.660 3.298 ( -0.785 -0.602 -1.097) 1.477 3.490 ( 0.587 -2.734 2.650) 3.852 3.530 ( 0.872 -0.980 -0.465) 1.392 3.635 ( 3.135 -1.342 3.855) 5.147 3.697 ( -0.528 -2.662 1.938) 3.335 4.137 ( 4.458 -3.833 3.370) 6.776 4.251 ( -0.819 -5.059 -5.167) 7.278 4.669 ( 1.785 0.221 -0.036) 1.799 4.694 ( 1.100 -0.494 -1.705) 2.088 4.805 ( 0.652 -3.095 2.459) 4.006 4.831 ( 0.094 -3.373 0.475) 3.408 5.092 ( 1.573 9.457 0.618) 9.607 5.138 ( 0.293 10.451 -3.329) 10.972 5.262 ( 1.020 3.552 0.047) 3.696 5.264 ( 0.723 4.602 -0.164) 4.662 5.531 ( 3.638 4.856 1.642) 6.286 5.550 ( 2.939 1.939 1.315) 3.758 5.617 ( 6.370 2.171 -2.748) 7.269 5.659 ( 4.103 1.229 -4.734) 6.385 5.838 ( 4.292 -2.332 0.726) 4.938 5.855 ( 3.604 -1.017 -0.561) 3.787 5.917 ( 1.969 -5.882 1.375) 6.354 5.958 ( -0.947 -5.839 -2.236) 6.323 6.134 ( -1.606 -1.612 7.762) 8.089 6.226 ( -2.127 -3.528 6.671) 7.840 6.314 ( -5.151 -2.174 -5.701) 7.985 6.417 ( -3.828 -3.478 -7.991) 9.519 6.469 ( -0.773 3.206 0.615) 3.355 6.484 ( -1.557 3.905 -0.417) 4.225 6.596 ( -3.623 2.309 0.858) 4.382 6.620 ( -4.193 3.179 -0.911) 5.340 6.781 ( -0.118 -2.770 1.821) 3.317 6.800 ( -0.716 -0.257 0.419) 0.869 6.866 ( 0.870 -4.363 0.679) 4.500 6.889 ( -0.096 -3.091 -1.088) 3.279 6.950 ( -0.084 1.509 1.075) 1.855 6.972 ( 0.156 2.141 -0.574) 2.222 7.086 ( 2.338 3.335 -0.209) 4.078 7.109 ( 1.456 3.412 -2.017) 4.222 7.222 ( -2.746 4.223 2.635) 5.685 7.255 ( -3.324 1.451 0.014) 3.627 7.383 ( 1.123 3.201 0.113) 3.394 7.417 ( 0.453 2.827 -2.226) 3.627 7.688 ( 0.808 -2.127 7.173) 7.526 7.735 ( -1.173 -4.223 2.854) 5.230 7.795 ( 1.362 -4.251 -3.693) 5.794 7.838 ( -0.339 -4.704 -3.865) 6.098 8.229 ( -0.602 2.295 0.899) 2.538 8.255 ( -0.910 0.663 -1.000) 1.506 8.684 ( -0.948 -2.035 0.897) 2.418 8.727 ( -3.060 -2.637 -2.510) 4.756 8.887 ( 0.652 -4.754 3.270) 5.807 8.948 ( -0.766 -4.300 0.855) 4.451 9.004 ( 1.798 -3.723 -1.146) 4.290 9.040 ( 0.431 -4.442 -1.633) 4.752 ======================= Grid point 72 (27/42) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -10.134 5.237 9.110) 14.599 1.111 ( 10.134 5.237 9.110) 14.599 1.187 ( -13.459 2.032 6.502) 15.085 1.187 ( 13.459 2.032 6.502) 15.085 1.430 ( -10.536 5.764 -9.638) 15.399 1.430 ( 10.536 5.764 -9.638) 15.399 1.515 ( -12.770 2.605 -11.084) 17.108 1.515 ( 12.770 2.605 -11.084) 17.108 1.866 ( -7.644 11.819 4.012) 14.636 1.866 ( 7.644 11.819 4.012) 14.636 2.048 ( -0.407 1.689 8.163) 8.346 2.048 ( 0.407 1.689 8.163) 8.346 2.184 ( -4.514 7.362 7.000) 11.116 2.184 ( 4.514 7.362 7.000) 11.116 2.263 ( -2.939 4.913 -1.674) 5.965 2.263 ( 2.939 4.913 -1.674) 5.965 2.404 ( -6.455 5.070 -1.720) 8.386 2.404 ( 6.455 5.070 -1.720) 8.386 2.466 ( -1.661 6.589 -2.401) 7.207 2.466 ( 1.661 6.589 -2.401) 7.207 2.507 ( -1.751 2.738 -0.318) 3.265 2.507 ( 1.751 2.738 -0.318) 3.265 2.535 ( -4.873 7.757 2.423) 9.476 2.535 ( 4.873 7.757 2.423) 9.476 2.661 ( -1.364 8.004 -4.795) 9.429 2.661 ( 1.364 8.004 -4.795) 9.429 2.760 ( -12.159 7.337 -11.111) 18.031 2.760 ( 12.159 7.337 -11.111) 18.031 3.279 ( -1.843 0.728 4.311) 4.745 3.279 ( 1.843 0.728 4.311) 4.745 3.515 ( -1.571 -2.002 -0.281) 2.560 3.515 ( 1.571 -2.002 -0.281) 2.560 3.683 ( -1.417 -2.972 4.919) 5.919 3.683 ( 1.417 -2.972 4.919) 5.919 4.215 ( -2.653 -3.953 -1.746) 5.071 4.215 ( 2.653 -3.953 -1.746) 5.071 4.700 ( -0.719 -0.818 0.278) 1.124 4.700 ( 0.719 -0.818 0.278) 1.124 4.827 ( -0.742 -3.780 0.364) 3.869 4.827 ( 0.742 -3.780 0.364) 3.869 5.132 ( -1.454 10.900 -0.769) 11.023 5.132 ( 1.454 10.900 -0.769) 11.023 5.265 ( -0.188 5.742 0.001) 5.745 5.265 ( 0.188 5.742 0.001) 5.745 5.581 ( -0.409 0.915 1.859) 2.112 5.581 ( 0.409 0.915 1.859) 2.112 5.693 ( -0.952 1.192 -2.664) 3.070 5.693 ( 0.952 1.192 -2.664) 3.070 5.913 ( -1.696 -6.690 0.013) 6.902 5.913 ( 1.696 -6.690 0.013) 6.902 5.975 ( -3.435 -3.003 0.994) 4.669 5.975 ( 3.435 -3.003 0.994) 4.669 6.131 ( -7.481 0.831 -0.004) 7.527 6.131 ( 7.481 0.831 -0.004) 7.527 6.290 ( -5.825 -3.358 -2.556) 7.193 6.290 ( 5.825 -3.358 -2.556) 7.193 6.468 ( -0.266 3.858 0.230) 3.874 6.468 ( 0.266 3.858 0.230) 3.874 6.562 ( -0.936 0.645 -0.122) 1.143 6.562 ( 0.936 0.645 -0.122) 1.143 6.786 ( -0.554 -1.270 1.577) 2.099 6.786 ( 0.554 -1.270 1.577) 2.099 6.880 ( -0.615 -3.475 0.227) 3.536 6.880 ( 0.615 -3.475 0.227) 3.536 6.963 ( -0.865 2.425 0.346) 2.597 6.963 ( 0.865 2.425 0.346) 2.597 7.109 ( -0.498 6.144 0.002) 6.164 7.109 ( 0.498 6.144 0.002) 6.164 7.208 ( -1.058 1.040 -0.141) 1.491 7.208 ( 1.058 1.040 -0.141) 1.491 7.412 ( -0.939 1.886 -1.265) 2.457 7.412 ( 0.939 1.886 -1.265) 2.457 7.709 ( -1.128 -3.163 4.994) 6.018 7.709 ( 1.128 -3.163 4.994) 6.018 7.823 ( -1.101 -4.453 -3.947) 6.052 7.823 ( 1.101 -4.453 -3.947) 6.052 8.234 ( -0.915 2.182 0.469) 2.412 8.234 ( 0.915 2.182 0.469) 2.412 8.680 ( -0.949 -4.070 -0.505) 4.210 8.680 ( 0.949 -4.070 -0.505) 4.210 8.917 ( -1.789 -4.162 2.985) 5.425 8.917 ( 1.789 -4.162 2.985) 5.425 9.037 ( -0.972 -3.832 -2.726) 4.802 9.037 ( 0.972 -3.832 -2.726) 4.802 ======================= Grid point 75 (28/42) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.000 23.438 -0.543) 23.444 1.108 ( 0.000 20.706 7.287) 21.951 1.202 ( 0.000 8.669 -16.593) 18.721 1.319 ( 0.000 13.998 -10.299) 17.379 1.592 ( 0.000 6.866 -0.529) 6.887 1.608 ( 0.000 1.545 -0.787) 1.734 1.849 ( 0.000 5.093 4.204) 6.604 1.913 ( 0.000 3.946 -1.175) 4.117 1.980 ( 0.000 5.878 -1.637) 6.102 1.984 ( 0.000 4.954 -1.284) 5.118 2.095 ( 0.000 32.265 18.553) 37.219 2.110 ( 0.000 6.452 10.729) 12.520 2.184 ( 0.000 6.591 9.412) 11.490 2.250 ( 0.000 3.120 3.152) 4.436 2.278 ( 0.000 9.458 -5.664) 11.024 2.342 ( 0.000 4.612 -4.204) 6.241 2.448 ( 0.000 2.525 3.547) 4.354 2.450 ( 0.000 7.377 -7.519) 10.533 2.591 ( 0.000 5.395 2.866) 6.109 2.636 ( 0.000 4.264 2.700) 5.047 2.667 ( 0.000 22.987 -16.098) 28.063 2.675 ( 0.000 3.982 0.151) 3.985 2.760 ( 0.000 8.300 5.719) 10.079 2.820 ( 0.000 20.336 -2.755) 20.522 2.845 ( 0.000 6.732 -4.631) 8.171 2.995 ( 0.000 -0.755 -10.627) 10.654 3.114 ( 0.000 6.578 7.293) 9.821 3.235 ( 0.000 2.499 5.300) 5.859 3.248 ( 0.000 4.111 0.507) 4.142 3.327 ( 0.000 0.129 -5.987) 5.988 3.426 ( 0.000 -1.761 5.160) 5.453 3.500 ( 0.000 -1.139 -1.580) 1.948 3.631 ( 0.000 6.182 3.172) 6.948 3.717 ( 0.000 1.110 -3.747) 3.908 3.954 ( 0.000 -6.922 6.746) 9.665 4.097 ( 0.000 -10.163 -4.941) 11.301 4.674 ( 0.000 2.072 0.046) 2.072 4.693 ( 0.000 1.802 -1.437) 2.305 4.779 ( 0.000 -0.477 0.787) 0.921 4.780 ( 0.000 -1.933 0.746) 2.072 5.188 ( 0.000 -0.068 0.324) 0.331 5.210 ( 0.000 -1.033 -1.058) 1.479 5.240 ( 0.000 2.177 0.311) 2.199 5.249 ( 0.000 -0.272 -0.852) 0.894 5.629 ( 0.000 3.520 -1.432) 3.800 5.652 ( 0.000 6.149 -3.270) 6.965 5.706 ( 0.000 10.225 0.492) 10.237 5.722 ( 0.000 11.993 -0.775) 12.018 5.801 ( 0.000 -0.077 0.879) 0.882 5.808 ( 0.000 1.762 1.901) 2.592 5.832 ( 0.000 -1.775 -0.083) 1.777 5.863 ( 0.000 -3.169 -0.433) 3.199 6.096 ( 0.000 -2.013 6.693) 6.989 6.196 ( 0.000 -3.818 6.353) 7.412 6.279 ( 0.000 -5.196 -7.170) 8.855 6.360 ( 0.000 -4.476 -8.181) 9.326 6.509 ( 0.000 -0.771 1.774) 1.934 6.558 ( 0.000 0.650 -1.784) 1.898 6.717 ( 0.000 -3.311 5.320) 6.267 6.732 ( 0.000 3.899 3.010) 4.925 6.749 ( 0.000 1.681 2.780) 3.249 6.793 ( 0.000 3.343 -1.580) 3.698 6.826 ( 0.000 0.216 -3.156) 3.163 6.858 ( 0.000 -0.328 -3.983) 3.996 7.008 ( 0.000 3.756 0.826) 3.846 7.013 ( 0.000 2.118 0.467) 2.169 7.054 ( 0.000 0.583 1.892) 1.979 7.106 ( 0.000 0.131 -2.477) 2.481 7.256 ( 0.000 -1.545 2.124) 2.627 7.324 ( 0.000 -1.075 -3.291) 3.462 7.464 ( 0.000 1.564 1.525) 2.184 7.487 ( 0.000 2.762 -0.790) 2.873 7.627 ( 0.000 -6.097 2.570) 6.616 7.650 ( 0.000 -1.374 2.444) 2.804 7.652 ( 0.000 -8.024 -1.264) 8.123 7.727 ( 0.000 -5.258 -2.348) 5.758 8.237 ( 0.000 -2.626 -0.380) 2.654 8.251 ( 0.000 -0.349 -1.782) 1.816 8.668 ( 0.000 -2.252 2.243) 3.178 8.720 ( 0.000 -4.767 -1.910) 5.136 8.753 ( 0.000 -8.115 3.260) 8.745 8.835 ( 0.000 -7.821 -3.403) 8.530 8.888 ( 0.000 -5.175 1.091) 5.289 8.907 ( 0.000 -5.960 -0.238) 5.965 ======================= Grid point 76 (29/42) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.025 ( 5.338 18.036 4.726) 19.393 1.195 ( 5.867 17.526 2.017) 18.592 1.290 ( 8.471 7.585 -11.541) 16.201 1.402 ( 6.050 12.860 -10.194) 17.490 1.523 ( -7.611 4.342 1.038) 8.823 1.533 ( -4.712 8.171 -0.840) 9.470 1.803 ( -9.257 6.929 0.250) 11.566 1.852 ( -6.270 5.761 -1.345) 8.620 1.925 ( 1.091 3.325 3.814) 5.176 2.015 ( 1.557 4.535 -2.921) 5.614 2.101 ( 0.991 5.892 4.961) 7.766 2.144 ( -0.671 7.409 10.534) 12.896 2.194 ( 1.952 4.837 -3.490) 6.276 2.260 ( 10.202 22.075 14.131) 28.126 2.361 ( -0.118 2.246 2.696) 3.511 2.414 ( 0.448 6.498 -7.090) 9.628 2.459 ( 0.837 5.136 1.479) 5.410 2.463 ( 4.547 5.502 1.582) 7.311 2.560 ( -2.129 3.211 0.285) 3.863 2.599 ( -1.639 4.786 2.958) 5.860 2.629 ( -1.570 6.942 -2.865) 7.672 2.707 ( 3.453 17.535 -9.580) 20.277 2.788 ( 1.331 11.365 1.597) 11.554 2.834 ( 1.113 17.908 -2.101) 18.065 2.865 ( 1.206 15.257 -4.443) 15.936 2.923 ( -5.163 4.894 -6.553) 9.672 3.016 ( -8.690 11.687 7.304) 16.293 3.199 ( -6.295 6.428 -5.107) 10.345 3.284 ( 2.345 2.245 2.267) 3.959 3.299 ( 0.022 3.102 -1.279) 3.355 3.427 ( 0.829 -2.920 4.198) 5.181 3.496 ( -1.156 -2.183 -1.907) 3.120 3.621 ( -0.583 0.161 3.161) 3.218 3.657 ( -3.079 0.329 0.537) 3.143 4.027 ( 4.415 -7.128 2.607) 8.780 4.105 ( 0.418 -9.362 -3.347) 9.951 4.693 ( 1.223 2.052 0.079) 2.390 4.705 ( 0.752 1.709 -0.859) 2.055 4.757 ( -0.652 -1.437 1.035) 1.887 4.772 ( -0.640 -2.161 -0.210) 2.263 5.237 ( 3.095 3.685 0.452) 4.834 5.257 ( 4.027 1.868 -0.750) 4.502 5.294 ( 3.989 0.310 0.202) 4.006 5.310 ( 3.959 -0.711 -1.229) 4.206 5.631 ( -0.068 4.596 1.212) 4.754 5.678 ( -1.579 6.381 -0.970) 6.644 5.702 ( 1.522 4.535 -1.327) 4.964 5.716 ( 1.518 5.597 -2.156) 6.187 5.800 ( 0.057 0.897 2.508) 2.665 5.835 ( 0.927 -2.763 0.319) 2.932 5.840 ( 1.493 -0.967 -0.074) 1.781 5.876 ( 1.417 -1.392 -1.684) 2.604 6.093 ( -0.285 -1.656 5.376) 5.632 6.159 ( -0.942 -2.899 4.686) 5.590 6.254 ( -3.432 -3.823 -5.357) 7.422 6.330 ( -3.398 -4.732 -7.651) 9.616 6.510 ( 0.537 0.112 1.721) 1.806 6.546 ( -0.598 2.178 -1.020) 2.478 6.644 ( -4.849 0.821 3.903) 6.279 6.665 ( -4.611 2.743 1.528) 5.579 6.775 ( -0.160 2.528 -0.214) 2.542 6.788 ( 0.358 -0.961 -0.421) 1.109 6.805 ( 0.515 0.225 1.351) 1.464 6.864 ( -0.167 0.939 -3.003) 3.150 7.007 ( 0.988 3.720 2.282) 4.475 7.040 ( 1.140 3.899 -0.128) 4.064 7.119 ( 2.946 0.082 -0.183) 2.953 7.133 ( 2.657 -0.326 -1.611) 3.124 7.244 ( -1.094 -1.536 1.544) 2.437 7.278 ( -3.854 0.418 -0.799) 3.958 7.436 ( -0.641 0.511 0.883) 1.205 7.480 ( -1.195 1.790 -2.471) 3.277 7.622 ( -0.162 -6.139 3.097) 6.878 7.640 ( -0.756 -2.398 2.984) 3.902 7.676 ( 1.500 -7.454 -2.284) 7.939 7.722 ( -0.488 -5.780 -2.789) 6.436 8.254 ( 1.563 -0.125 -0.035) 1.569 8.265 ( 1.298 0.589 -1.075) 1.786 8.622 ( -3.986 -4.218 1.092) 5.905 8.642 ( -5.358 -5.818 -0.412) 7.920 8.761 ( 1.620 -7.284 3.068) 8.068 8.831 ( -0.471 -7.112 -2.095) 7.429 8.914 ( 1.733 -4.900 0.400) 5.213 8.937 ( 1.508 -5.598 -0.900) 5.867 ======================= Grid point 77 (30/42) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( -11.192 8.677 4.951) 15.002 1.232 ( 11.192 8.677 4.951) 15.002 1.363 ( -6.424 12.743 1.462) 14.345 1.363 ( 6.424 12.743 1.462) 14.345 1.549 ( -5.565 7.059 -7.920) 11.980 1.549 ( 5.565 7.059 -7.920) 11.980 1.640 ( -4.944 8.762 -7.601) 12.609 1.640 ( 4.944 8.762 -7.601) 12.609 2.024 ( -3.707 4.222 3.525) 6.633 2.024 ( 3.707 4.222 3.525) 6.633 2.103 ( -1.508 3.324 7.948) 8.746 2.103 ( 1.508 3.324 7.948) 8.746 2.295 ( -5.655 3.294 0.805) 6.594 2.295 ( 5.655 3.294 0.805) 6.594 2.374 ( -2.570 4.898 -5.994) 8.156 2.374 ( 2.570 4.898 -5.994) 8.156 2.520 ( -1.923 4.445 4.315) 6.487 2.520 ( 1.923 4.445 4.315) 6.487 2.596 ( -3.121 6.012 -0.358) 6.783 2.596 ( 3.121 6.012 -0.358) 6.783 2.680 ( -13.403 17.184 6.212) 22.661 2.680 ( 13.403 17.184 6.212) 22.661 2.793 ( -1.965 13.022 0.010) 13.170 2.793 ( 1.965 13.022 0.010) 13.170 2.863 ( -1.749 14.162 -3.337) 14.654 2.863 ( 1.749 14.162 -3.337) 14.654 3.002 ( -9.213 15.947 -8.351) 20.222 3.002 ( 9.213 15.947 -8.351) 20.222 3.315 ( -0.433 3.387 1.523) 3.739 3.315 ( 0.433 3.387 1.523) 3.739 3.460 ( -1.903 -3.084 0.492) 3.657 3.460 ( 1.903 -3.084 0.492) 3.657 3.617 ( -0.661 -2.639 2.498) 3.693 3.617 ( 0.661 -2.639 2.498) 3.693 4.095 ( -1.730 -8.113 -0.651) 8.321 4.095 ( 1.730 -8.113 -0.651) 8.321 4.709 ( -0.280 1.679 0.450) 1.761 4.709 ( 0.280 1.679 0.450) 1.761 4.762 ( -0.493 -2.412 -0.501) 2.512 4.762 ( 0.493 -2.412 -0.501) 2.512 5.302 ( -1.505 4.930 -0.345) 5.166 5.302 ( 1.505 4.930 -0.345) 5.166 5.347 ( -0.188 1.627 -0.097) 1.640 5.347 ( 0.188 1.627 -0.097) 1.640 5.633 ( -1.265 4.042 1.261) 4.419 5.633 ( 1.265 4.042 1.261) 4.419 5.744 ( -0.807 3.369 -2.156) 4.080 5.744 ( 0.807 3.369 -2.156) 4.080 5.805 ( -1.300 -3.720 -0.171) 3.945 5.805 ( 1.300 -3.720 -0.171) 3.945 5.899 ( -2.093 -4.201 1.835) 5.040 5.899 ( 2.093 -4.201 1.835) 5.040 6.129 ( -5.603 -0.549 0.195) 5.633 6.129 ( 5.603 -0.549 0.195) 5.633 6.225 ( -5.157 -2.830 -3.063) 6.632 6.225 ( 5.157 -2.830 -3.063) 6.632 6.536 ( -1.345 2.112 0.963) 2.683 6.536 ( 1.345 2.112 0.963) 2.683 6.589 ( -1.281 2.196 0.680) 2.632 6.589 ( 1.281 2.196 0.680) 2.632 6.781 ( -0.533 0.792 1.078) 1.440 6.781 ( 0.533 0.792 1.078) 1.440 6.839 ( -1.832 0.387 -0.706) 2.001 6.839 ( 1.832 0.387 -0.706) 2.001 7.040 ( -1.251 4.674 1.009) 4.943 7.040 ( 1.251 4.674 1.009) 4.943 7.163 ( -1.421 -0.561 0.061) 1.529 7.163 ( 1.421 -0.561 0.061) 1.529 7.221 ( -0.773 0.175 -0.236) 0.827 7.221 ( 0.773 0.175 -0.236) 0.827 7.449 ( -1.374 0.103 -1.622) 2.128 7.449 ( 1.374 0.103 -1.622) 2.128 7.625 ( -0.483 -4.644 3.352) 5.748 7.625 ( 0.483 -4.644 3.352) 5.748 7.705 ( -1.120 -6.744 -2.956) 7.449 7.705 ( 1.120 -6.744 -2.956) 7.449 8.284 ( -0.373 2.595 0.015) 2.622 8.284 ( 0.373 2.595 0.015) 2.622 8.567 ( -0.373 -6.986 0.275) 7.002 8.567 ( 0.373 -6.986 0.275) 7.002 8.805 ( -1.931 -6.787 1.319) 7.178 8.805 ( 1.931 -6.787 1.319) 7.178 8.945 ( -0.807 -5.028 -1.168) 5.224 8.945 ( 0.807 -5.028 -1.168) 5.224 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 0.000 11.964 -4.373) 12.738 1.434 ( 0.000 18.458 -4.461) 18.989 1.508 ( 0.000 19.011 3.262) 19.289 1.615 ( 0.000 15.753 -5.115) 16.563 1.693 ( 0.000 6.733 1.620) 6.925 1.762 ( 0.000 9.809 -4.338) 10.726 1.963 ( 0.000 6.003 2.848) 6.645 2.010 ( 0.000 5.369 -0.306) 5.377 2.085 ( 0.000 4.496 -2.480) 5.135 2.090 ( 0.000 5.871 -2.448) 6.362 2.171 ( 0.000 1.728 11.871) 11.996 2.252 ( 0.000 0.063 3.128) 3.128 2.333 ( 0.000 6.277 4.231) 7.570 2.400 ( 0.000 0.969 2.849) 3.009 2.428 ( 0.000 4.200 -7.154) 8.295 2.491 ( 0.000 3.323 3.089) 4.537 2.531 ( 0.000 3.757 0.868) 3.856 2.586 ( 0.000 1.992 -5.795) 6.128 2.700 ( 0.000 6.145 1.978) 6.456 2.713 ( 0.000 3.459 3.420) 4.865 2.855 ( 0.000 22.213 8.706) 23.859 2.890 ( 0.000 4.855 0.859) 4.930 2.937 ( 0.000 -4.398 -7.217) 8.451 2.991 ( 0.000 5.202 4.232) 6.706 3.098 ( 0.000 8.433 -6.601) 10.709 3.167 ( 0.000 16.147 -9.895) 18.938 3.176 ( 0.000 -0.151 3.908) 3.911 3.259 ( 0.000 -1.299 -3.385) 3.626 3.434 ( 0.000 15.407 2.884) 15.674 3.439 ( 0.000 14.599 3.915) 15.115 3.523 ( 0.000 12.069 -1.936) 12.224 3.539 ( 0.000 7.675 -1.250) 7.776 3.775 ( 0.000 3.521 0.174) 3.525 3.778 ( 0.000 5.560 3.498) 6.569 3.817 ( 0.000 -3.420 -0.041) 3.420 3.881 ( 0.000 -9.491 -2.563) 9.831 4.720 ( 0.000 2.196 0.919) 2.380 4.742 ( 0.000 2.246 -0.817) 2.390 4.760 ( 0.000 0.559 1.081) 1.217 4.790 ( 0.000 1.528 -1.360) 2.045 5.164 ( 0.000 -1.389 0.563) 1.499 5.182 ( 0.000 -1.490 -0.935) 1.759 5.221 ( 0.000 -1.775 0.868) 1.976 5.246 ( 0.000 -1.135 -1.238) 1.680 5.640 ( 0.000 -2.396 1.116) 2.644 5.676 ( 0.000 -1.685 -1.583) 2.312 5.773 ( 0.000 -0.746 2.030) 2.162 5.810 ( 0.000 -0.585 -1.255) 1.384 5.837 ( 0.000 1.971 2.309) 3.036 5.881 ( 0.000 4.461 -1.338) 4.657 5.923 ( 0.000 6.455 1.816) 6.705 5.960 ( 0.000 9.076 -1.153) 9.149 6.084 ( 0.000 0.707 3.248) 3.324 6.136 ( 0.000 -1.805 3.436) 3.882 6.191 ( 0.000 -2.636 -6.112) 6.656 6.263 ( 0.000 -4.984 -6.955) 8.556 6.485 ( 0.000 -0.776 3.207) 3.300 6.566 ( 0.000 0.853 -3.795) 3.890 6.645 ( 0.000 -3.380 7.322) 8.064 6.762 ( 0.000 1.298 3.198) 3.452 6.817 ( 0.000 -1.210 -5.550) 5.680 6.840 ( 0.000 2.626 0.143) 2.630 6.874 ( 0.000 4.146 0.736) 4.211 6.920 ( 0.000 6.435 -1.525) 6.614 7.031 ( 0.000 -0.317 1.731) 1.760 7.058 ( 0.000 -0.064 0.312) 0.319 7.078 ( 0.000 2.811 0.521) 2.859 7.103 ( 0.000 0.070 -0.935) 0.938 7.201 ( 0.000 -3.794 1.482) 4.073 7.252 ( 0.000 -5.909 -2.795) 6.537 7.418 ( 0.000 -6.788 2.956) 7.404 7.463 ( 0.000 -4.157 -1.490) 4.416 7.502 ( 0.000 -5.626 -0.274) 5.632 7.509 ( 0.000 -4.496 -1.590) 4.769 7.672 ( 0.000 -0.235 1.599) 1.616 7.692 ( 0.000 4.079 -0.257) 4.087 8.175 ( 0.000 -3.257 1.526) 3.597 8.238 ( 0.000 -0.789 -3.834) 3.914 8.585 ( 0.000 -7.609 3.083) 8.210 8.596 ( 0.000 -7.504 1.473) 7.648 8.616 ( 0.000 -3.717 -0.365) 3.735 8.667 ( 0.000 -8.059 -3.696) 8.866 8.786 ( 0.000 -4.880 1.038) 4.989 8.797 ( 0.000 -5.278 0.358) 5.290 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -0.596 17.392 -0.352) 17.406 1.454 ( 2.637 10.553 -5.898) 12.374 1.572 ( 4.153 16.224 2.462) 16.927 1.643 ( -3.027 9.073 2.301) 9.838 1.675 ( 3.123 13.059 -4.714) 14.231 1.735 ( -2.104 11.398 -4.196) 12.327 1.946 ( -6.291 7.412 -0.397) 9.730 1.973 ( -8.410 5.674 -2.194) 10.380 1.998 ( 3.124 4.993 3.811) 7.015 2.095 ( 0.699 3.981 -3.171) 5.138 2.162 ( -0.038 2.323 7.047) 7.420 2.239 ( 1.301 1.358 0.262) 1.899 2.274 ( -4.817 4.764 5.201) 8.541 2.387 ( 0.986 1.661 0.182) 1.940 2.478 ( -5.163 1.886 -2.694) 6.121 2.497 ( 0.001 0.628 -4.917) 4.957 2.528 ( 2.046 2.665 4.194) 5.374 2.595 ( 2.576 2.653 0.928) 3.812 2.657 ( -3.052 2.991 5.341) 6.840 2.734 ( 1.883 5.627 -2.339) 6.378 2.878 ( 2.700 14.289 5.180) 15.437 2.933 ( 3.386 8.288 2.530) 9.304 2.971 ( 0.398 8.227 -1.472) 8.367 2.993 ( 3.276 1.732 -2.351) 4.389 3.121 ( -0.778 4.929 -0.405) 5.006 3.223 ( 3.433 19.070 -8.048) 20.981 3.236 ( 4.705 4.644 0.555) 6.634 3.281 ( 3.047 -1.791 -2.511) 4.335 3.391 ( -3.027 14.932 4.354) 15.846 3.441 ( -0.296 13.180 3.674) 13.686 3.491 ( -2.058 9.944 -1.800) 10.313 3.541 ( -1.137 11.051 -3.007) 11.509 3.679 ( -3.734 6.973 2.596) 8.325 3.745 ( -4.126 7.724 -2.879) 9.218 3.864 ( 2.643 -8.487 2.028) 9.118 3.901 ( 0.791 -9.783 -0.926) 9.859 4.731 ( 0.638 1.040 0.449) 1.300 4.741 ( -0.404 0.356 -0.326) 0.629 4.756 ( 0.132 2.290 0.323) 2.316 4.768 ( -1.208 2.342 -0.665) 2.718 5.252 ( 6.440 -1.178 0.245) 6.551 5.257 ( 5.706 -0.823 -0.036) 5.765 5.275 ( 4.397 -1.716 0.238) 4.726 5.292 ( 3.953 -0.710 -0.984) 4.135 5.644 ( 0.382 -2.522 1.107) 2.781 5.676 ( 0.052 -2.580 -1.358) 2.916 5.768 ( -0.347 0.584 1.935) 2.050 5.802 ( -0.979 -0.787 -0.636) 1.408 5.815 ( -2.368 0.267 0.818) 2.519 5.831 ( -3.471 3.253 -0.703) 4.808 5.892 ( -3.134 2.691 1.641) 4.445 5.926 ( -3.048 6.138 -0.926) 6.915 6.093 ( 0.802 1.497 1.637) 2.359 6.124 ( 0.798 -0.415 2.154) 2.335 6.186 ( -1.373 -2.200 -4.225) 4.957 6.242 ( -2.019 -3.646 -5.701) 7.062 6.501 ( 1.618 -0.390 3.310) 3.705 6.577 ( 0.789 1.057 -2.848) 3.139 6.626 ( -1.660 -1.272 5.468) 5.854 6.724 ( -4.885 1.851 -1.109) 5.340 6.779 ( 1.069 0.816 1.343) 1.901 6.840 ( 0.251 2.331 -2.979) 3.791 6.868 ( -0.640 5.261 3.501) 6.351 6.932 ( 0.027 5.113 -1.840) 5.434 7.063 ( 2.314 0.792 1.514) 2.877 7.089 ( 1.314 -1.131 -0.577) 1.827 7.111 ( 2.234 1.213 0.533) 2.597 7.120 ( 1.304 -0.260 0.435) 1.399 7.198 ( 0.544 -2.483 -0.129) 2.545 7.232 ( -1.557 -5.445 -2.691) 6.270 7.382 ( -2.707 -5.457 3.128) 6.848 7.445 ( -2.251 -4.361 -2.388) 5.458 7.505 ( 0.839 -4.992 0.722) 5.114 7.528 ( 1.496 -5.846 -1.194) 6.151 7.630 ( -3.129 -0.782 0.543) 3.271 7.651 ( -2.875 -0.591 -0.639) 3.004 8.239 ( 5.073 -0.945 0.732) 5.212 8.272 ( 3.018 -0.117 -2.144) 3.704 8.508 ( -5.506 -7.016 1.310) 9.014 8.526 ( -5.869 -5.007 -0.162) 7.716 8.618 ( 1.878 -6.983 2.447) 7.634 8.687 ( -0.231 -6.944 -3.229) 7.661 8.816 ( 1.877 -4.890 1.222) 5.378 8.828 ( 2.089 -5.216 0.099) 5.620 ======================= Grid point 82 (33/42) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( -4.299 11.656 0.764) 12.447 1.447 ( 4.299 11.656 0.764) 12.447 1.616 ( -1.874 11.514 0.094) 11.666 1.616 ( 1.874 11.514 0.094) 11.666 1.726 ( -2.208 10.912 -3.636) 11.712 1.726 ( 2.208 10.912 -3.636) 11.712 1.837 ( -1.017 10.589 -4.308) 11.477 1.837 ( 1.017 10.589 -4.308) 11.477 2.084 ( -3.381 2.978 3.415) 5.653 2.084 ( 3.381 2.978 3.415) 5.653 2.174 ( -1.929 3.539 3.340) 5.235 2.174 ( 1.929 3.539 3.340) 5.235 2.335 ( -5.857 1.394 0.870) 6.083 2.335 ( 5.857 1.394 0.870) 6.083 2.440 ( -3.081 1.572 -6.330) 7.213 2.440 ( 3.081 1.572 -6.330) 7.213 2.578 ( -2.510 1.829 7.115) 7.764 2.578 ( 2.510 1.829 7.115) 7.764 2.705 ( -4.052 4.244 0.459) 5.886 2.705 ( 4.052 4.244 0.459) 5.886 2.955 ( -1.744 4.350 -1.264) 4.854 2.955 ( 1.744 4.350 -1.264) 4.854 3.011 ( -2.864 7.427 -0.714) 7.992 3.011 ( 2.864 7.427 -0.714) 7.992 3.163 ( -5.622 13.937 1.870) 15.144 3.163 ( 5.622 13.937 1.870) 15.144 3.331 ( -2.254 14.855 -1.315) 15.082 3.331 ( 2.254 14.855 -1.315) 15.082 3.401 ( -5.105 3.575 1.255) 6.358 3.401 ( 5.105 3.575 1.255) 6.358 3.481 ( -2.786 11.408 -1.704) 11.866 3.481 ( 2.786 11.408 -1.704) 11.866 3.667 ( -2.383 9.960 -0.992) 10.289 3.667 ( 2.383 9.960 -0.992) 10.289 3.901 ( -0.843 -10.756 0.531) 10.802 3.901 ( 0.843 -10.756 0.531) 10.802 4.734 ( -0.025 -0.135 -0.336) 0.363 4.734 ( 0.025 -0.135 -0.336) 0.363 4.760 ( -0.084 2.818 0.162) 2.824 4.760 ( 0.084 2.818 0.162) 2.824 5.335 ( -0.581 -0.481 0.627) 0.981 5.335 ( 0.581 -0.481 0.627) 0.981 5.354 ( -0.472 -0.159 -0.637) 0.809 5.354 ( 0.472 -0.159 -0.637) 0.809 5.669 ( -1.625 -1.810 -0.296) 2.450 5.669 ( 1.625 -1.810 -0.296) 2.450 5.754 ( -0.521 -1.473 1.205) 1.973 5.754 ( 0.521 -1.473 1.205) 1.973 5.787 ( -1.420 0.231 0.515) 1.528 5.787 ( 1.420 0.231 0.515) 1.528 5.862 ( -1.730 1.155 -0.803) 2.230 5.862 ( 1.730 1.155 -0.803) 2.230 6.127 ( -2.490 0.528 0.472) 2.589 6.127 ( 2.490 0.528 0.472) 2.589 6.185 ( -2.940 -0.981 -3.104) 4.387 6.185 ( 2.940 -0.981 -3.104) 4.387 6.551 ( -2.798 -0.049 3.468) 4.456 6.551 ( 2.798 -0.049 3.468) 4.456 6.637 ( -2.926 2.013 -2.236) 4.197 6.637 ( 2.926 2.013 -2.236) 4.197 6.821 ( -2.481 3.307 2.716) 4.946 6.821 ( 2.481 3.307 2.716) 4.946 6.894 ( -2.964 3.959 -1.386) 5.136 6.894 ( 2.964 3.959 -1.386) 5.136 7.107 ( -1.514 -1.754 1.296) 2.655 7.107 ( 1.514 -1.754 1.296) 2.655 7.133 ( -1.866 1.251 -0.538) 2.310 7.133 ( 1.866 1.251 -0.538) 2.310 7.207 ( -1.094 -1.597 -0.230) 1.950 7.207 ( 1.094 -1.597 -0.230) 1.950 7.377 ( -2.988 -6.140 -1.273) 6.947 7.377 ( 2.988 -6.140 -1.273) 6.947 7.536 ( -1.490 -4.576 0.859) 4.888 7.536 ( 1.490 -4.576 0.859) 4.888 7.600 ( -1.395 -3.434 -1.138) 3.877 7.600 ( 1.395 -3.434 -1.138) 3.877 8.333 ( -0.429 2.276 -0.221) 2.327 8.333 ( 0.429 2.276 -0.221) 2.327 8.421 ( -0.780 -7.116 0.481) 7.175 8.421 ( 0.780 -7.116 0.481) 7.175 8.661 ( -1.879 -7.381 -0.095) 7.617 8.661 ( 1.879 -7.381 -0.095) 7.617 8.846 ( -0.500 -4.814 0.249) 4.846 8.846 ( 0.500 -4.814 0.249) 4.846 ======================= Grid point 85 (34/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 0.000 6.536 3.141) 7.251 1.695 ( 0.000 8.413 -3.594) 9.149 1.850 ( 0.000 14.951 2.506) 15.160 1.858 ( 0.000 9.069 2.386) 9.377 1.918 ( 0.000 12.810 -0.674) 12.828 1.956 ( 0.000 8.560 -4.915) 9.871 2.056 ( 0.000 2.585 -1.433) 2.956 2.074 ( 0.000 -0.357 -1.337) 1.384 2.162 ( 0.000 3.524 3.325) 4.845 2.210 ( 0.000 5.621 0.977) 5.705 2.241 ( 0.000 6.479 2.210) 6.845 2.264 ( 0.000 2.250 -1.447) 2.675 2.395 ( 0.000 -0.055 8.274) 8.274 2.421 ( 0.000 2.532 -3.246) 4.117 2.446 ( 0.000 -0.969 -5.847) 5.927 2.556 ( 0.000 0.061 -0.281) 0.288 2.579 ( 0.000 4.799 2.494) 5.408 2.608 ( 0.000 0.535 1.774) 1.853 2.697 ( 0.000 -2.992 -5.044) 5.864 2.753 ( 0.000 0.110 1.071) 1.076 2.849 ( 0.000 -3.710 -0.583) 3.756 2.945 ( 0.000 0.812 -0.670) 1.053 2.961 ( 0.000 -2.559 5.754) 6.297 3.054 ( 0.000 -5.192 -1.208) 5.331 3.139 ( 0.000 -3.622 -4.417) 5.712 3.154 ( 0.000 -6.472 -3.043) 7.152 3.402 ( 0.000 23.348 5.385) 23.961 3.533 ( 0.000 13.940 -4.953) 14.794 3.613 ( 0.000 -6.977 4.780) 8.457 3.640 ( 0.000 -3.591 0.691) 3.657 3.736 ( 0.000 14.756 4.097) 15.314 3.798 ( 0.000 15.462 1.664) 15.551 3.850 ( 0.000 14.353 -2.251) 14.529 3.865 ( 0.000 16.630 -5.126) 17.402 3.938 ( 0.000 8.710 1.887) 8.912 3.983 ( 0.000 10.131 -1.797) 10.289 4.757 ( 0.000 1.572 0.623) 1.691 4.760 ( 0.000 1.014 0.251) 1.044 4.805 ( 0.000 2.081 0.366) 2.113 4.824 ( 0.000 1.336 -1.264) 1.839 5.145 ( 0.000 -0.453 0.590) 0.744 5.159 ( 0.000 -0.696 -0.384) 0.795 5.194 ( 0.000 -0.781 0.579) 0.972 5.223 ( 0.000 -0.770 -1.652) 1.823 5.588 ( 0.000 -1.728 2.763) 3.259 5.641 ( 0.000 -1.270 -1.549) 2.002 5.767 ( 0.000 -0.275 1.843) 1.863 5.803 ( 0.000 -0.208 -1.117) 1.136 5.854 ( 0.000 0.354 1.289) 1.336 5.903 ( 0.000 -1.821 -2.601) 3.175 5.998 ( 0.000 0.682 3.035) 3.110 6.072 ( 0.000 1.477 -2.612) 3.001 6.117 ( 0.000 2.833 3.231) 4.297 6.131 ( 0.000 1.167 1.015) 1.547 6.177 ( 0.000 -0.911 -3.383) 3.504 6.208 ( 0.000 2.048 -4.121) 4.602 6.483 ( 0.000 0.087 3.969) 3.970 6.571 ( 0.000 -4.186 7.099) 8.241 6.587 ( 0.000 0.156 -4.905) 4.908 6.755 ( 0.000 -3.664 -8.704) 9.444 6.795 ( 0.000 0.185 3.108) 3.113 6.846 ( 0.000 -0.191 -1.269) 1.284 6.973 ( 0.000 3.472 3.001) 4.589 7.013 ( 0.000 2.508 -0.309) 2.527 7.024 ( 0.000 0.157 1.396) 1.405 7.053 ( 0.000 -1.684 0.454) 1.744 7.088 ( 0.000 -1.267 -0.560) 1.385 7.096 ( 0.000 -1.763 -0.145) 1.769 7.144 ( 0.000 -0.302 1.218) 1.255 7.177 ( 0.000 0.812 -0.781) 1.127 7.274 ( 0.000 -6.010 5.183) 7.936 7.369 ( 0.000 -4.593 -2.526) 5.241 7.407 ( 0.000 -4.238 -1.086) 4.375 7.433 ( 0.000 -4.074 -3.843) 5.601 7.700 ( 0.000 2.516 4.016) 4.739 7.768 ( 0.000 3.142 -2.038) 3.745 8.120 ( 0.000 -2.004 2.915) 3.538 8.220 ( 0.000 -1.119 -5.478) 5.592 8.442 ( 0.000 -7.094 2.957) 7.686 8.451 ( 0.000 -5.485 2.187) 5.905 8.530 ( 0.000 -5.872 -2.991) 6.590 8.534 ( 0.000 -4.647 -3.547) 5.846 8.701 ( 0.000 -4.119 1.925) 4.547 8.704 ( 0.000 -3.303 1.685) 3.708 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 0.519 6.246 1.488) 6.442 1.669 ( -1.822 8.599 -2.920) 9.262 1.830 ( -1.208 11.348 4.041) 12.106 1.859 ( -0.738 10.532 3.408) 11.094 1.927 ( 0.796 11.208 -3.668) 11.820 1.957 ( 0.032 9.633 -4.152) 10.490 2.055 ( -1.080 2.776 -1.150) 3.193 2.072 ( -1.853 2.735 -1.734) 3.731 2.125 ( 0.164 7.481 2.121) 7.778 2.192 ( -0.809 5.706 -3.314) 6.648 2.224 ( -2.174 4.228 2.488) 5.366 2.247 ( 0.560 2.036 2.450) 3.235 2.363 ( -1.691 3.739 5.809) 7.113 2.412 ( -0.823 1.101 -1.007) 1.704 2.467 ( -0.350 -2.219 -2.693) 3.507 2.503 ( -4.108 1.150 -3.635) 5.604 2.560 ( 0.372 1.094 4.963) 5.095 2.647 ( 1.680 2.684 1.769) 3.627 2.687 ( -1.234 -0.189 4.304) 4.481 2.773 ( 3.264 -2.041 -5.593) 6.790 2.900 ( -1.966 -1.953 2.287) 3.593 2.912 ( 3.596 -3.666 -4.873) 7.079 2.989 ( 0.965 -3.060 0.693) 3.282 3.062 ( -1.625 -3.065 -2.664) 4.374 3.170 ( 2.621 -7.391 -0.320) 7.848 3.190 ( 3.435 -3.055 -2.400) 5.186 3.469 ( 5.770 18.259 4.493) 19.669 3.555 ( 1.640 10.936 -1.077) 11.111 3.610 ( -0.473 -3.415 4.185) 5.422 3.635 ( 0.362 -1.857 -0.357) 1.925 3.743 ( -0.612 15.384 3.113) 15.707 3.788 ( -1.394 13.432 1.506) 13.588 3.831 ( -1.361 14.676 -2.028) 14.878 3.845 ( -1.120 13.062 -3.051) 13.460 3.941 ( 0.418 13.753 -0.232) 13.761 3.971 ( -0.968 12.064 -1.931) 12.256 4.752 ( -0.513 1.202 0.295) 1.340 4.753 ( -0.415 1.258 0.298) 1.358 4.807 ( 0.186 1.993 0.153) 2.008 4.817 ( -0.361 1.860 -0.737) 2.033 5.226 ( 6.253 -0.887 0.936) 6.385 5.240 ( 6.629 -0.692 -0.354) 6.674 5.253 ( 4.858 -0.509 0.416) 4.903 5.278 ( 4.619 -0.373 -1.536) 4.882 5.593 ( 0.544 -1.691 2.018) 2.688 5.629 ( -0.966 -1.548 -0.868) 2.021 5.768 ( -0.272 -0.135 1.193) 1.231 5.783 ( -2.961 -0.581 -0.338) 3.036 5.804 ( -3.941 -1.112 1.087) 4.236 5.851 ( -2.662 -1.380 -2.331) 3.798 5.921 ( -5.948 -0.247 2.525) 6.466 5.992 ( -6.473 0.099 -2.959) 7.118 6.126 ( 0.376 1.523 1.202) 1.976 6.141 ( 1.400 2.135 1.530) 2.976 6.185 ( 0.343 1.422 -2.618) 2.999 6.216 ( -0.022 2.005 -3.170) 3.751 6.497 ( 1.377 -0.377 4.089) 4.331 6.564 ( -0.627 -2.942 4.564) 5.466 6.614 ( 1.852 -0.275 -2.686) 3.274 6.730 ( -2.941 -1.483 -5.575) 6.475 6.803 ( 1.790 0.983 2.511) 3.237 6.856 ( 2.467 -0.739 -2.434) 3.544 6.965 ( -1.924 3.131 3.473) 5.057 7.016 ( -0.342 2.882 0.335) 2.922 7.040 ( -0.271 -2.414 -0.264) 2.444 7.062 ( 0.999 -0.245 -0.878) 1.352 7.081 ( -0.337 -3.782 0.807) 3.882 7.102 ( 1.088 -2.962 -0.367) 3.177 7.152 ( 0.845 0.838 1.494) 1.910 7.195 ( 2.907 1.654 -1.873) 3.833 7.263 ( -1.664 -5.000 4.763) 7.103 7.355 ( -1.593 -4.056 -2.612) 5.081 7.418 ( 1.244 -4.315 -0.249) 4.498 7.443 ( 1.120 -3.626 -3.013) 4.846 7.619 ( -6.177 0.386 2.339) 6.616 7.656 ( -7.395 0.157 -0.924) 7.454 8.219 ( 6.424 -1.190 0.429) 6.548 8.252 ( 2.364 -1.971 -2.471) 3.948 8.386 ( -3.035 -4.663 2.389) 6.055 8.448 ( -3.567 -2.976 -3.129) 5.601 8.492 ( 1.708 -5.157 2.872) 6.145 8.565 ( -0.427 -5.142 -3.280) 6.114 8.723 ( 1.953 -4.399 1.848) 5.156 8.734 ( 1.761 -4.201 0.994) 4.662 ======================= Grid point 87 (36/42) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -1.227 6.667 -0.842) 6.831 1.637 ( 1.227 6.667 -0.842) 6.831 1.827 ( -1.411 10.306 3.614) 11.012 1.827 ( 1.411 10.306 3.614) 11.012 1.947 ( -0.949 10.050 -4.043) 10.875 1.947 ( 0.949 10.050 -4.043) 10.875 2.033 ( -0.246 7.409 -1.999) 7.678 2.033 ( 0.246 7.409 -1.999) 7.678 2.166 ( -2.551 5.364 3.030) 6.668 2.166 ( 2.551 5.364 3.030) 6.668 2.233 ( -2.216 2.679 -1.387) 3.743 2.233 ( 2.216 2.679 -1.387) 3.743 2.365 ( -2.321 2.011 3.005) 4.297 2.365 ( 2.321 2.011 3.005) 4.297 2.456 ( -0.891 0.976 -2.748) 3.049 2.456 ( 0.891 0.976 -2.748) 3.049 2.601 ( -2.996 0.542 5.637) 6.407 2.601 ( 2.996 0.542 5.637) 6.407 2.752 ( -4.035 0.553 0.108) 4.074 2.752 ( 4.035 0.553 0.108) 4.074 2.937 ( -2.352 -5.280 -3.870) 6.956 2.937 ( 2.352 -5.280 -3.870) 6.956 3.004 ( -1.757 -2.905 -3.077) 4.582 3.004 ( 1.757 -2.905 -3.077) 4.582 3.223 ( -0.944 -4.845 0.152) 4.938 3.223 ( 0.944 -4.845 0.152) 4.938 3.574 ( -2.440 1.878 4.471) 5.428 3.574 ( 2.440 1.878 4.471) 5.428 3.626 ( -4.227 10.883 1.250) 11.742 3.626 ( 4.227 10.883 1.250) 11.742 3.726 ( -2.254 10.418 -0.784) 10.688 3.726 ( 2.254 10.418 -0.784) 10.688 3.831 ( -0.747 14.962 -0.663) 14.995 3.831 ( 0.747 14.962 -0.663) 14.995 3.952 ( -0.670 15.020 -1.795) 15.142 3.952 ( 0.670 15.020 -1.795) 15.142 4.746 ( -0.093 1.285 0.205) 1.304 4.746 ( 0.093 1.285 0.205) 1.304 4.812 ( -0.199 1.963 -0.222) 1.986 4.812 ( 0.199 1.963 -0.222) 1.986 5.323 ( -0.628 -0.324 1.002) 1.227 5.323 ( 0.628 -0.324 1.002) 1.227 5.349 ( -0.683 -0.140 -0.787) 1.052 5.349 ( 0.683 -0.140 -0.787) 1.052 5.617 ( -0.742 -2.159 0.150) 2.288 5.617 ( 0.742 -2.159 0.150) 2.288 5.706 ( -0.272 -2.061 -0.160) 2.085 5.706 ( 0.272 -2.061 -0.160) 2.085 5.803 ( -2.831 0.045 1.861) 3.388 5.803 ( 2.831 0.045 1.861) 3.388 5.870 ( -3.199 -1.049 -2.270) 4.060 5.870 ( 3.199 -1.049 -2.270) 4.060 6.146 ( -1.007 1.495 1.516) 2.355 6.146 ( 1.007 1.495 1.516) 2.355 6.200 ( -1.187 2.554 -2.930) 4.064 6.200 ( 1.187 2.554 -2.930) 4.064 6.536 ( -1.895 -1.728 4.617) 5.282 6.536 ( 1.895 -1.728 4.617) 5.282 6.662 ( -2.833 0.171 -4.213) 5.080 6.662 ( 2.833 0.171 -4.213) 5.080 6.880 ( -4.750 0.854 3.429) 5.920 6.880 ( 4.750 0.854 3.429) 5.920 6.946 ( -4.789 0.790 -2.673) 5.541 6.946 ( 4.789 0.790 -2.673) 5.541 7.057 ( -1.110 -0.995 1.565) 2.161 7.057 ( 1.110 -0.995 1.565) 2.161 7.107 ( -1.052 -3.275 -1.187) 3.639 7.107 ( 1.052 -3.275 -1.187) 3.639 7.198 ( -3.321 -0.486 3.120) 4.583 7.198 ( 3.321 -0.486 3.120) 4.583 7.288 ( -4.480 -1.412 -2.741) 5.438 7.288 ( 4.480 -1.412 -2.741) 5.438 7.460 ( -1.624 -3.029 0.116) 3.439 7.460 ( 1.624 -3.029 0.116) 3.439 7.538 ( -1.807 -3.069 -0.406) 3.584 7.538 ( 1.807 -3.069 -0.406) 3.584 8.297 ( -1.094 -4.609 0.260) 4.744 8.297 ( 1.094 -4.609 0.260) 4.744 8.369 ( -3.218 0.265 -1.207) 3.447 8.369 ( 3.218 0.265 -1.207) 3.447 8.534 ( -2.021 -4.472 0.052) 4.908 8.534 ( 2.021 -4.472 0.052) 4.908 8.752 ( -0.323 -4.679 0.879) 4.772 8.752 ( 0.323 -4.679 0.879) 4.772 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 0.000 4.197 4.500) 6.153 1.798 ( 0.000 2.744 -2.995) 4.062 1.972 ( 0.000 -3.255 0.383) 3.278 1.976 ( 0.000 -4.592 -0.177) 4.596 2.031 ( 0.000 3.888 3.041) 4.936 2.083 ( 0.000 3.474 -0.963) 3.605 2.108 ( 0.000 7.690 1.522) 7.839 2.130 ( 0.000 5.903 0.169) 5.905 2.228 ( 0.000 2.865 1.572) 3.268 2.290 ( 0.000 -0.915 -3.887) 3.993 2.350 ( 0.000 8.392 -0.695) 8.421 2.379 ( 0.000 4.437 0.068) 4.437 2.403 ( 0.000 2.385 -0.347) 2.410 2.483 ( 0.000 3.895 -1.321) 4.113 2.494 ( 0.000 5.350 -1.528) 5.564 2.504 ( 0.000 -3.494 -3.678) 5.073 2.605 ( 0.000 -0.716 3.883) 3.948 2.636 ( 0.000 -0.306 0.333) 0.452 2.675 ( 0.000 0.579 1.267) 1.393 2.737 ( 0.000 -1.437 1.336) 1.962 2.797 ( 0.000 -0.669 2.460) 2.550 2.890 ( 0.000 -3.024 0.039) 3.025 2.947 ( 0.000 -0.920 2.314) 2.490 2.958 ( 0.000 -4.133 -0.206) 4.138 3.026 ( 0.000 -5.549 -3.957) 6.816 3.031 ( 0.000 -6.817 -8.623) 10.992 3.500 ( 0.000 -3.094 5.372) 6.200 3.532 ( 0.000 -4.185 1.892) 4.593 3.745 ( 0.000 10.468 -1.159) 10.532 3.765 ( 0.000 7.663 -1.903) 7.895 4.005 ( 0.000 11.212 7.119) 13.281 4.049 ( 0.000 8.936 1.580) 9.075 4.105 ( 0.000 9.259 -1.332) 9.355 4.124 ( 0.000 9.245 0.431) 9.255 4.150 ( 0.000 9.895 -3.191) 10.397 4.159 ( 0.000 6.710 -2.847) 7.289 4.785 ( 0.000 1.316 0.300) 1.350 4.787 ( 0.000 1.525 0.213) 1.539 4.824 ( 0.000 -0.112 0.132) 0.173 4.833 ( 0.000 -0.366 -0.515) 0.632 5.145 ( 0.000 0.393 0.885) 0.968 5.153 ( 0.000 0.009 0.742) 0.742 5.194 ( 0.000 0.656 -0.412) 0.775 5.216 ( 0.000 -0.113 -1.719) 1.722 5.591 ( 0.000 1.985 1.321) 2.384 5.633 ( 0.000 0.408 -1.971) 2.013 5.749 ( 0.000 -1.628 1.792) 2.421 5.787 ( 0.000 -2.447 -1.316) 2.779 5.864 ( 0.000 -0.332 0.249) 0.415 5.872 ( 0.000 1.765 -0.537) 1.845 5.976 ( 0.000 -2.121 3.097) 3.754 6.036 ( 0.000 -3.556 -1.982) 4.071 6.164 ( 0.000 2.376 0.857) 2.526 6.188 ( 0.000 1.468 -1.145) 1.862 6.200 ( 0.000 4.729 3.007) 5.604 6.281 ( 0.000 4.147 -3.469) 5.406 6.443 ( 0.000 -4.749 3.191) 5.721 6.511 ( 0.000 -0.663 5.071) 5.114 6.530 ( 0.000 -5.572 -4.277) 7.024 6.645 ( 0.000 -6.528 -5.315) 8.418 6.826 ( 0.000 3.122 0.630) 3.185 6.858 ( 0.000 1.618 -1.200) 2.014 6.990 ( 0.000 -3.120 1.202) 3.343 6.995 ( 0.000 -2.678 1.067) 2.882 7.013 ( 0.000 0.653 0.651) 0.922 7.038 ( 0.000 0.286 -0.951) 0.993 7.084 ( 0.000 0.644 -0.143) 0.660 7.091 ( 0.000 0.230 -0.077) 0.242 7.173 ( 0.000 2.352 2.171) 3.201 7.198 ( 0.000 -0.178 1.697) 1.706 7.226 ( 0.000 1.683 2.274) 2.829 7.295 ( 0.000 -2.756 -1.679) 3.227 7.329 ( 0.000 -3.449 -0.967) 3.583 7.347 ( 0.000 -4.261 -2.504) 4.942 7.755 ( 0.000 2.753 2.159) 3.499 7.808 ( 0.000 0.784 -2.204) 2.339 8.102 ( 0.000 0.280 2.738) 2.752 8.185 ( 0.000 -2.558 -3.705) 4.502 8.343 ( 0.000 -2.549 2.771) 3.765 8.370 ( 0.000 -2.783 1.827) 3.329 8.433 ( 0.000 -3.613 -3.368) 4.939 8.443 ( 0.000 -3.953 -5.096) 6.450 8.641 ( 0.000 -1.873 2.812) 3.378 8.652 ( 0.000 -1.979 1.806) 2.680 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.25 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 0.541 4.540 2.959) 5.446 1.776 ( -1.834 3.520 -2.304) 4.590 1.969 ( 0.136 -2.088 1.499) 2.574 1.986 ( -0.076 -5.315 0.657) 5.356 2.026 ( 0.537 5.281 2.011) 5.676 2.082 ( -1.240 5.238 0.383) 5.397 2.101 ( 0.457 4.554 -0.729) 4.634 2.129 ( -0.560 5.276 -0.860) 5.375 2.250 ( 1.715 3.735 0.201) 4.114 2.270 ( -0.481 2.021 -2.114) 2.964 2.348 ( -0.650 7.850 -0.134) 7.878 2.368 ( -0.716 6.535 -0.483) 6.592 2.399 ( -0.347 0.621 2.263) 2.372 2.450 ( -2.031 2.087 0.016) 2.912 2.492 ( 0.387 5.164 0.155) 5.181 2.532 ( 0.509 2.290 -3.372) 4.107 2.581 ( -0.880 0.807 4.038) 4.210 2.645 ( -0.558 -3.056 1.051) 3.280 2.694 ( 2.051 -2.389 1.143) 3.349 2.708 ( -0.679 0.392 -4.636) 4.701 2.833 ( 0.962 -3.971 3.862) 5.622 2.865 ( -2.538 -1.431 -0.354) 2.935 2.903 ( 0.603 -3.978 -4.498) 6.035 2.989 ( -2.151 -5.930 -6.222) 8.861 3.048 ( 4.657 -2.319 2.014) 5.579 3.106 ( 4.364 -4.416 -3.120) 6.948 3.429 ( -5.361 -6.616 4.759) 9.756 3.457 ( -4.247 -7.394 2.704) 8.946 3.819 ( 4.834 10.141 -0.246) 11.237 3.826 ( 4.408 9.808 -0.855) 10.787 4.003 ( -1.668 9.668 4.688) 10.873 4.021 ( -3.093 8.477 2.105) 9.266 4.097 ( 1.026 10.770 -1.976) 10.998 4.111 ( 0.590 11.077 -1.728) 11.226 4.177 ( 1.263 8.157 -0.823) 8.295 4.190 ( 1.341 8.561 -1.709) 8.832 4.781 ( -0.270 1.628 0.438) 1.707 4.784 ( -0.213 1.687 0.278) 1.723 4.826 ( 0.177 -0.045 -0.090) 0.204 4.833 ( -0.048 -0.200 -0.586) 0.621 5.222 ( 6.208 0.321 1.184) 6.329 5.232 ( 6.566 -0.184 0.123) 6.570 5.255 ( 5.012 0.614 -0.170) 5.052 5.276 ( 4.948 -0.047 -1.498) 5.170 5.595 ( 0.312 1.811 1.012) 2.098 5.622 ( -0.965 0.756 -1.051) 1.614 5.749 ( -0.134 -2.301 1.800) 2.925 5.787 ( -2.113 -2.846 -1.264) 3.763 5.789 ( -4.590 1.202 0.450) 4.766 5.808 ( -4.746 0.836 -0.817) 4.888 5.889 ( -6.259 -2.605 2.373) 7.182 5.948 ( -6.669 -3.656 -2.434) 7.985 6.169 ( 1.009 2.845 1.318) 3.293 6.200 ( 1.160 3.207 -0.144) 3.414 6.232 ( 1.266 3.370 0.905) 3.711 6.296 ( -0.046 5.163 -3.260) 6.106 6.454 ( 1.213 -4.959 4.063) 6.524 6.503 ( -0.646 -1.387 4.686) 4.930 6.557 ( 2.214 -5.680 -3.859) 7.216 6.643 ( -0.625 -6.689 -5.334) 8.578 6.832 ( 0.794 2.687 0.824) 2.921 6.853 ( 0.490 1.477 -0.572) 1.658 6.983 ( -1.153 -2.185 0.453) 2.512 6.989 ( -0.652 -3.014 0.317) 3.100 7.016 ( 0.415 0.753 1.186) 1.465 7.048 ( 0.193 0.162 -1.549) 1.569 7.082 ( -0.385 0.183 -0.389) 0.577 7.084 ( -0.164 -0.492 -0.238) 0.570 7.169 ( 0.737 1.878 4.430) 4.867 7.214 ( -0.846 0.860 3.678) 3.871 7.248 ( 2.849 2.109 -1.986) 4.063 7.291 ( -0.516 -2.321 -1.830) 3.001 7.327 ( 1.055 -4.704 0.972) 4.917 7.372 ( 2.324 -3.465 -2.654) 4.945 7.636 ( -9.259 0.950 1.017) 9.363 7.655 ( -9.980 -0.130 -0.610) 10.000 8.192 ( 4.375 -1.203 -0.589) 4.575 8.208 ( 2.279 -1.860 -1.941) 3.524 8.327 ( -1.042 -1.604 1.849) 2.660 8.373 ( -2.445 -3.934 -1.098) 4.760 8.448 ( 4.401 0.002 -0.245) 4.407 8.492 ( 2.363 -2.191 -2.826) 4.286 8.648 ( 0.633 -2.843 2.522) 3.853 8.662 ( 0.442 -2.955 1.284) 3.252 ======================= Grid point 92 (39/42) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -1.596 4.522 -0.074) 4.796 1.736 ( 1.596 4.522 -0.074) 4.796 1.975 ( -0.484 -1.290 1.871) 2.323 1.975 ( 0.484 -1.290 1.871) 2.323 2.054 ( -1.528 3.040 1.484) 3.712 2.054 ( 1.528 3.040 1.484) 3.712 2.109 ( -0.801 4.849 -2.197) 5.384 2.109 ( 0.801 4.849 -2.197) 5.384 2.281 ( -0.116 4.230 -0.968) 4.340 2.281 ( 0.116 4.230 -0.968) 4.340 2.335 ( -0.812 5.953 -0.800) 6.061 2.335 ( 0.812 5.953 -0.800) 6.061 2.417 ( -1.307 3.731 3.468) 5.259 2.417 ( 1.307 3.731 3.468) 5.259 2.510 ( -1.606 4.568 0.429) 4.861 2.510 ( 1.606 4.568 0.429) 4.861 2.601 ( -2.307 -0.570 1.819) 2.993 2.601 ( 2.307 -0.570 1.819) 2.993 2.726 ( -0.691 -3.878 -4.334) 5.856 2.726 ( 0.691 -3.878 -4.334) 5.856 2.828 ( -1.858 -3.090 1.003) 3.742 2.828 ( 1.858 -3.090 1.003) 3.742 2.941 ( -2.325 -3.824 -6.630) 7.999 2.941 ( 2.325 -3.824 -6.630) 7.999 3.136 ( -2.412 -2.019 1.654) 3.554 3.136 ( 2.412 -2.019 1.654) 3.554 3.381 ( -1.813 -11.321 3.530) 11.996 3.381 ( 1.813 -11.321 3.530) 11.996 3.901 ( -0.095 10.966 0.837) 10.998 3.901 ( 0.095 10.966 0.837) 10.998 3.954 ( -0.362 8.429 0.802) 8.475 3.954 ( 0.362 8.429 0.802) 8.475 4.122 ( -0.279 11.817 -0.919) 11.856 4.122 ( 0.279 11.817 -0.919) 11.856 4.197 ( -0.558 8.487 -0.852) 8.548 4.197 ( 0.558 8.487 -0.852) 8.548 4.779 ( -0.132 1.901 0.434) 1.954 4.779 ( 0.132 1.901 0.434) 1.954 4.830 ( -0.189 -0.052 -0.476) 0.515 4.830 ( 0.189 -0.052 -0.476) 0.515 5.327 ( -0.878 0.640 0.513) 1.201 5.327 ( 0.878 0.640 0.513) 1.201 5.348 ( -1.255 -0.093 -0.508) 1.357 5.348 ( 1.255 -0.093 -0.508) 1.357 5.607 ( -0.526 1.312 0.514) 1.504 5.607 ( 0.526 1.312 0.514) 1.504 5.684 ( -0.763 -0.463 -0.483) 1.015 5.684 ( 0.763 -0.463 -0.483) 1.015 5.781 ( -2.869 -1.770 1.702) 3.776 5.781 ( 2.869 -1.770 1.702) 3.776 5.826 ( -3.561 -2.969 -1.812) 4.978 5.826 ( 3.561 -2.969 -1.812) 4.978 6.199 ( -1.294 3.820 1.751) 4.397 6.199 ( 1.294 3.820 1.751) 4.397 6.267 ( -2.072 3.404 -2.597) 4.756 6.267 ( 2.072 3.404 -2.597) 4.756 6.484 ( -1.239 -2.858 4.395) 5.387 6.484 ( 1.239 -2.858 4.395) 5.387 6.609 ( -2.347 -5.840 -4.561) 7.773 6.609 ( 2.347 -5.840 -4.561) 7.773 6.862 ( -1.091 0.598 1.409) 1.880 6.862 ( 1.091 0.598 1.409) 1.880 6.965 ( -0.831 -0.681 -0.544) 1.204 6.965 ( 0.831 -0.681 -0.544) 1.204 7.032 ( -1.026 -0.243 -0.416) 1.134 7.032 ( 1.026 -0.243 -0.416) 1.134 7.084 ( -0.239 -0.571 -0.723) 0.952 7.084 ( 0.239 -0.571 -0.723) 0.952 7.193 ( -1.161 1.054 4.484) 4.750 7.193 ( 1.161 1.054 4.484) 4.750 7.277 ( -0.582 -1.294 -1.909) 2.379 7.277 ( 0.582 -1.294 -1.909) 2.379 7.420 ( -4.641 -0.520 -0.139) 4.672 7.420 ( 4.641 -0.520 -0.139) 4.672 7.481 ( -3.213 -2.562 -0.402) 4.129 7.481 ( 3.213 -2.562 -0.402) 4.129 8.241 ( -0.950 -0.951 -0.661) 1.498 8.241 ( 0.950 -0.951 -0.661) 1.498 8.325 ( -1.540 -3.873 -1.766) 4.527 8.325 ( 1.540 -3.873 -1.766) 4.527 8.515 ( -0.988 1.934 0.825) 2.323 8.515 ( 0.988 1.934 0.825) 2.323 8.661 ( -0.485 -4.515 1.032) 4.657 8.661 ( 0.485 -4.515 1.032) 4.657 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 0.000 -4.221 0.515) 4.253 1.803 ( 0.000 4.221 0.515) 4.253 1.894 ( 0.000 -1.205 0.327) 1.248 1.894 ( 0.000 1.205 0.327) 1.248 2.098 ( 0.000 -1.561 1.757) 2.351 2.098 ( 0.000 1.561 1.757) 2.351 2.195 ( 0.000 -0.353 0.518) 0.626 2.195 ( 0.000 0.353 0.518) 0.626 2.265 ( 0.000 -1.081 -1.157) 1.584 2.265 ( 0.000 1.081 -1.157) 1.584 2.423 ( 0.000 -2.590 -0.704) 2.683 2.423 ( 0.000 2.590 -0.704) 2.683 2.470 ( 0.000 -0.140 -1.609) 1.615 2.470 ( 0.000 0.140 -1.609) 1.615 2.560 ( 0.000 -0.492 0.671) 0.832 2.560 ( 0.000 0.492 0.671) 0.832 2.592 ( 0.000 -1.863 -0.536) 1.939 2.592 ( 0.000 1.863 -0.536) 1.939 2.691 ( 0.000 -1.332 3.435) 3.684 2.691 ( 0.000 1.332 3.435) 3.684 2.854 ( 0.000 -3.566 -4.085) 5.423 2.854 ( 0.000 3.566 -4.085) 5.423 2.903 ( 0.000 -0.398 -1.096) 1.166 2.903 ( 0.000 0.398 -1.096) 1.166 2.957 ( 0.000 -0.966 -0.802) 1.256 2.957 ( 0.000 0.966 -0.802) 1.256 3.480 ( 0.000 -0.906 3.114) 3.243 3.480 ( 0.000 0.906 3.114) 3.243 3.844 ( 0.000 -0.063 -0.936) 0.938 3.844 ( 0.000 0.063 -0.936) 0.938 4.131 ( 0.000 -0.995 4.142) 4.260 4.131 ( 0.000 0.995 4.142) 4.260 4.212 ( 0.000 -1.450 -2.056) 2.516 4.212 ( 0.000 1.450 -2.056) 2.516 4.239 ( 0.000 -1.145 -1.586) 1.956 4.239 ( 0.000 1.145 -1.586) 1.956 4.809 ( 0.000 -1.040 0.009) 1.040 4.809 ( 0.000 1.040 0.009) 1.040 4.816 ( 0.000 -1.182 0.102) 1.187 4.816 ( 0.000 1.182 0.102) 1.187 5.153 ( 0.000 -0.198 1.170) 1.187 5.153 ( 0.000 0.198 1.170) 1.187 5.210 ( 0.000 -0.678 -1.256) 1.428 5.210 ( 0.000 0.678 -1.256) 1.428 5.637 ( 0.000 -1.156 -1.406) 1.820 5.637 ( 0.000 1.156 -1.406) 1.820 5.731 ( 0.000 -1.188 0.874) 1.475 5.731 ( 0.000 1.188 0.874) 1.475 5.889 ( 0.000 -1.415 0.854) 1.653 5.889 ( 0.000 1.415 0.854) 1.653 5.966 ( 0.000 -2.576 0.255) 2.588 5.966 ( 0.000 2.576 0.255) 2.588 6.201 ( 0.000 -0.763 0.131) 0.774 6.201 ( 0.000 0.763 0.131) 0.774 6.301 ( 0.000 -4.650 2.313) 5.194 6.301 ( 0.000 4.650 2.313) 5.194 6.411 ( 0.000 -4.867 -3.045) 5.741 6.411 ( 0.000 4.867 -3.045) 5.741 6.538 ( 0.000 -3.552 0.311) 3.565 6.538 ( 0.000 3.552 0.311) 3.565 6.888 ( 0.000 -1.005 -1.236) 1.593 6.888 ( 0.000 1.005 -1.236) 1.593 6.940 ( 0.000 -0.024 0.777) 0.778 6.940 ( 0.000 0.025 0.777) 0.778 7.032 ( 0.000 -0.762 -0.058) 0.764 7.032 ( 0.000 0.762 -0.058) 0.764 7.092 ( 0.000 -0.140 0.318) 0.348 7.092 ( 0.000 0.140 0.318) 0.348 7.209 ( 0.000 -0.090 0.608) 0.615 7.209 ( 0.000 0.090 0.608) 0.615 7.256 ( 0.000 -1.108 0.877) 1.413 7.256 ( 0.000 1.108 0.877) 1.413 7.289 ( 0.000 -0.347 -0.764) 0.839 7.289 ( 0.000 0.347 -0.764) 0.839 7.800 ( 0.000 -1.528 -0.631) 1.653 7.800 ( 0.000 1.528 -0.631) 1.653 8.131 ( 0.000 -2.433 0.679) 2.526 8.131 ( 0.000 2.433 0.679) 2.526 8.333 ( 0.000 -1.007 1.592) 1.883 8.333 ( 0.000 1.007 1.592) 1.883 8.398 ( 0.000 -0.254 -4.618) 4.625 8.398 ( 0.000 0.254 -4.618) 4.625 8.627 ( 0.000 -0.409 2.321) 2.357 8.627 ( 0.000 0.409 2.321) 2.357 ======================= Grid point 97 (41/42) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 1.167 -3.899 0.446) 4.094 1.817 ( 1.167 3.899 0.446) 4.094 1.880 ( -1.221 -1.755 0.320) 2.162 1.880 ( -1.221 1.755 0.320) 2.162 2.110 ( 1.051 -2.042 1.007) 2.507 2.110 ( 1.051 2.042 1.007) 2.507 2.180 ( -1.420 -1.208 0.823) 2.038 2.180 ( -1.420 1.208 0.823) 2.038 2.285 ( 1.926 -0.268 -0.043) 1.945 2.285 ( 1.926 0.268 -0.043) 1.945 2.407 ( -2.098 -1.764 0.431) 2.775 2.407 ( -2.098 1.764 0.431) 2.775 2.484 ( 2.109 -2.187 -2.593) 3.994 2.484 ( 2.109 2.187 -2.593) 3.994 2.570 ( 0.572 -0.581 0.866) 1.189 2.570 ( 0.572 0.581 0.866) 1.189 2.591 ( -0.123 -3.941 -0.765) 4.017 2.591 ( -0.123 3.941 -0.765) 4.017 2.665 ( -2.238 -3.654 2.388) 4.906 2.665 ( -2.238 3.654 2.388) 4.906 2.850 ( -0.338 -2.382 -3.674) 4.392 2.850 ( -0.338 2.382 -3.674) 4.392 2.868 ( -1.044 -4.120 -3.569) 5.550 2.868 ( -1.044 4.120 -3.569) 5.550 3.045 ( 5.841 -1.683 1.291) 6.214 3.045 ( 5.841 1.683 1.291) 6.214 3.364 ( -8.361 -1.001 3.060) 8.959 3.364 ( -8.361 1.001 3.060) 8.959 3.922 ( 5.247 -0.488 -0.441) 5.288 3.922 ( 5.247 0.488 -0.441) 5.288 4.105 ( -2.777 -0.396 3.148) 4.217 4.105 ( -2.777 0.396 3.148) 4.217 4.222 ( 1.925 -0.934 -2.183) 3.057 4.222 ( 1.925 0.934 -2.183) 3.057 4.265 ( 1.038 -1.001 -0.570) 1.551 4.265 ( 1.038 1.001 -0.570) 1.551 4.811 ( 0.154 -1.170 -0.003) 1.180 4.811 ( 0.154 1.170 -0.003) 1.180 4.816 ( -0.026 -1.263 0.012) 1.263 4.816 ( -0.026 1.263 0.012) 1.263 5.229 ( 6.352 -0.238 0.832) 6.411 5.229 ( 6.352 0.238 0.832) 6.411 5.270 ( 4.962 -0.624 -0.937) 5.089 5.270 ( 4.962 0.624 -0.937) 5.089 5.636 ( -0.069 -0.790 -0.960) 1.245 5.636 ( -0.069 0.790 -0.960) 1.245 5.722 ( -1.062 -1.356 1.062) 2.023 5.722 ( -1.062 1.356 1.062) 2.023 5.831 ( -5.201 -2.753 1.533) 6.081 5.831 ( -5.201 2.753 1.533) 6.081 5.869 ( -6.512 -3.912 -1.263) 7.701 5.869 ( -6.512 3.912 -1.263) 7.701 6.220 ( 2.048 -1.458 -0.073) 2.515 6.220 ( 2.048 1.458 -0.073) 2.515 6.329 ( -0.528 -5.841 3.130) 6.648 6.329 ( -0.528 5.841 3.130) 6.648 6.423 ( 2.495 -6.670 -3.155) 7.789 6.423 ( 2.495 6.670 -3.155) 7.789 6.526 ( -1.103 -3.905 -0.176) 4.061 6.526 ( -1.103 3.905 -0.176) 4.061 6.889 ( 0.396 -0.678 -0.661) 1.027 6.889 ( 0.396 0.678 -0.661) 1.027 6.934 ( -0.584 -0.170 0.636) 0.881 6.934 ( -0.584 0.170 0.636) 0.881 7.044 ( 0.789 -1.024 -0.180) 1.305 7.044 ( 0.789 1.024 -0.180) 1.305 7.075 ( -1.034 -0.179 -0.621) 1.220 7.075 ( -1.034 0.179 -0.621) 1.220 7.230 ( 0.464 -2.398 2.725) 3.660 7.230 ( 0.464 2.399 2.725) 3.660 7.248 ( -0.699 -0.802 1.170) 1.581 7.248 ( -0.699 0.802 1.170) 1.581 7.308 ( 3.259 -2.855 -2.163) 4.843 7.308 ( 3.259 2.855 -2.163) 4.843 7.650 ( -10.617 -0.447 -0.120) 10.627 7.650 ( -10.617 0.447 -0.120) 10.627 8.185 ( 3.427 -0.513 -1.226) 3.676 8.185 ( 3.427 0.513 -1.226) 3.676 8.320 ( -2.189 -1.107 0.196) 2.461 8.320 ( -2.189 1.107 0.196) 2.461 8.463 ( 5.779 -1.150 -1.628) 6.113 8.463 ( 5.779 1.150 -1.628) 6.113 8.624 ( -0.729 -0.570 2.020) 2.222 8.624 ( -0.729 0.570 2.020) 2.222 ======================= Grid point 99 (42/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-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 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( -0.837 -6.941 0.310) 6.998 1.848 ( 0.524 -6.933 0.310) 6.960 1.848 ( -0.524 6.933 0.310) 6.960 1.848 ( 0.837 6.941 0.310) 6.998 2.141 ( -1.791 -2.054 0.719) 2.819 2.141 ( 1.347 -1.968 0.719) 2.491 2.141 ( -1.347 1.968 0.719) 2.491 2.141 ( 1.791 2.054 0.719) 2.819 2.344 ( -2.491 -2.191 0.867) 3.429 2.344 ( -0.944 -1.863 0.867) 2.261 2.344 ( 0.944 1.863 0.867) 2.262 2.344 ( 2.491 2.191 0.867) 3.429 2.546 ( -1.927 -5.531 -1.241) 5.987 2.546 ( 0.974 -5.468 -1.241) 5.691 2.546 ( -0.974 5.468 -1.241) 5.691 2.546 ( 1.927 5.531 -1.241) 5.987 2.613 ( -1.806 -5.400 0.440) 5.711 2.613 ( 1.456 -5.373 0.440) 5.584 2.613 ( -1.456 5.373 0.440) 5.584 2.613 ( 1.806 5.400 0.440) 5.711 2.853 ( -0.582 -4.204 -3.959) 5.804 2.853 ( 0.575 -4.204 -3.959) 5.804 2.853 ( -0.575 4.204 -3.959) 5.804 2.853 ( 0.582 4.204 -3.959) 5.804 3.188 ( -5.161 -6.490 2.771) 8.743 3.188 ( -1.591 -6.008 2.771) 6.805 3.188 ( 1.591 6.008 2.771) 6.805 3.188 ( 5.161 6.490 2.771) 8.743 4.026 ( -3.801 -0.823 0.847) 3.981 4.026 ( -3.606 -0.563 0.847) 3.747 4.026 ( 3.606 0.563 0.847) 3.747 4.026 ( 3.801 0.823 0.847) 3.981 4.264 ( -0.745 -1.928 -0.766) 2.205 4.264 ( 0.093 -1.892 -0.766) 2.044 4.264 ( -0.093 1.893 -0.766) 2.044 4.264 ( 0.745 1.928 -0.766) 2.205 4.814 ( -0.097 -1.425 -0.046) 1.429 4.814 ( 0.096 -1.425 -0.046) 1.429 4.814 ( -0.096 1.425 -0.046) 1.429 4.814 ( 0.097 1.425 -0.046) 1.429 5.341 ( -1.153 -0.590 -0.119) 1.301 5.341 ( 0.061 -0.129 -0.119) 0.186 5.341 ( -0.061 0.129 -0.119) 0.186 5.341 ( 1.153 0.590 -0.119) 1.301 5.655 ( -2.342 -2.481 0.551) 3.456 5.655 ( -0.791 -2.223 0.551) 2.423 5.655 ( 0.791 2.223 0.551) 2.423 5.655 ( 2.342 2.481 0.551) 3.456 5.774 ( -1.622 -1.608 -0.272) 2.300 5.774 ( 1.210 -1.515 -0.272) 1.958 5.774 ( -1.210 1.515 -0.272) 1.958 5.774 ( 1.622 1.608 -0.272) 2.300 6.279 ( -2.919 -2.989 0.601) 4.220 6.279 ( 1.889 -2.774 0.601) 3.409 6.279 ( -1.889 2.774 0.601) 3.409 6.279 ( 2.919 2.989 0.601) 4.220 6.488 ( -2.598 -4.414 -0.897) 5.200 6.488 ( 2.574 -4.411 -0.897) 5.185 6.488 ( -2.574 4.411 -0.897) 5.185 6.488 ( 2.598 4.414 -0.897) 5.200 6.912 ( -0.488 -3.381 0.324) 3.432 6.912 ( -0.088 -3.373 0.324) 3.389 6.912 ( 0.088 3.373 0.324) 3.389 6.912 ( 0.488 3.381 0.324) 3.432 7.058 ( -0.432 -1.714 -0.727) 1.911 7.058 ( 0.288 -1.707 -0.727) 1.877 7.058 ( -0.288 1.707 -0.727) 1.877 7.058 ( 0.432 1.714 -0.727) 1.911 7.233 ( -0.180 -2.527 1.565) 2.978 7.233 ( 0.114 -2.526 1.565) 2.974 7.233 ( -0.113 2.526 1.565) 2.974 7.233 ( 0.180 2.527 1.565) 2.978 7.437 ( -8.100 -1.374 -0.515) 8.232 7.437 ( -7.640 0.282 -0.515) 7.663 7.437 ( 7.640 -0.282 -0.515) 7.663 7.437 ( 8.100 1.374 -0.515) 8.232 8.257 ( -2.438 -2.119 -1.368) 3.508 8.257 ( -1.183 -1.832 -1.368) 2.574 8.257 ( 1.183 1.832 -1.368) 2.574 8.257 ( 2.438 2.119 -1.368) 3.508 8.576 ( -2.310 -3.499 0.959) 4.300 8.576 ( -1.259 -3.362 0.959) 3.716 8.576 ( 1.259 3.362 0.959) 3.716 8.576 ( 2.310 3.499 0.959) 4.300 =================== 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 3/12096 10.0 235.119 487.446 216.443 0.000 0.000 -0.000 3/12096 20.0 49.186 120.832 63.770 0.000 0.000 -0.000 3/12096 30.0 21.449 55.985 29.044 0.000 0.000 -0.000 3/12096 40.0 12.974 35.395 17.664 0.000 0.000 -0.000 3/12096 50.0 9.018 25.294 12.268 0.000 0.000 -0.000 3/12096 60.0 6.784 19.336 9.198 0.000 0.000 -0.000 3/12096 70.0 5.385 15.492 7.268 0.000 0.000 -0.000 3/12096 80.0 4.447 12.859 5.972 0.000 0.000 -0.000 3/12096 90.0 3.782 10.968 5.054 0.000 0.000 -0.000 3/12096 100.0 3.290 9.556 4.377 0.000 0.000 -0.000 3/12096 110.0 2.913 8.467 3.859 0.000 0.000 -0.000 3/12096 120.0 2.615 7.604 3.452 0.000 0.000 -0.000 3/12096 130.0 2.374 6.903 3.124 0.000 0.000 -0.000 3/12096 140.0 2.175 6.325 2.854 0.000 0.000 -0.000 3/12096 150.0 2.008 5.838 2.628 0.000 0.000 -0.000 3/12096 160.0 1.865 5.423 2.436 0.000 0.000 -0.000 3/12096 170.0 1.743 5.065 2.272 0.000 0.000 -0.000 3/12096 180.0 1.636 4.753 2.128 0.000 0.000 -0.000 3/12096 190.0 1.541 4.478 2.003 0.000 0.000 -0.000 3/12096 200.0 1.458 4.234 1.891 0.000 0.000 -0.000 3/12096 210.0 1.383 4.016 1.792 0.000 0.000 -0.000 3/12096 220.0 1.316 3.820 1.703 0.000 0.000 -0.000 3/12096 230.0 1.255 3.643 1.623 0.000 0.000 -0.000 3/12096 240.0 1.199 3.482 1.550 0.000 0.000 -0.000 3/12096 250.0 1.149 3.335 1.484 0.000 0.000 -0.000 3/12096 260.0 1.103 3.200 1.423 0.000 0.000 -0.000 3/12096 270.0 1.060 3.076 1.367 0.000 0.000 -0.000 3/12096 280.0 1.021 2.961 1.315 0.000 0.000 -0.000 3/12096 290.0 0.984 2.855 1.268 0.000 0.000 -0.000 3/12096 300.0 0.950 2.756 1.223 0.000 0.000 -0.000 3/12096 310.0 0.918 2.664 1.182 0.000 0.000 -0.000 3/12096 320.0 0.889 2.578 1.143 0.000 0.000 -0.000 3/12096 330.0 0.861 2.498 1.107 0.000 0.000 -0.000 3/12096 340.0 0.835 2.422 1.074 0.000 0.000 -0.000 3/12096 350.0 0.811 2.351 1.042 0.000 0.000 -0.000 3/12096 360.0 0.788 2.284 1.012 0.000 0.000 -0.000 3/12096 370.0 0.766 2.221 0.984 0.000 0.000 -0.000 3/12096 380.0 0.745 2.161 0.957 0.000 0.000 -0.000 3/12096 390.0 0.726 2.105 0.932 0.000 0.000 -0.000 3/12096 400.0 0.708 2.051 0.908 0.000 0.000 -0.000 3/12096 410.0 0.690 2.000 0.885 0.000 0.000 -0.000 3/12096 420.0 0.673 1.952 0.864 0.000 0.000 -0.000 3/12096 430.0 0.657 1.906 0.843 0.000 0.000 -0.000 3/12096 440.0 0.642 1.862 0.824 0.000 0.000 -0.000 3/12096 450.0 0.628 1.820 0.805 0.000 0.000 -0.000 3/12096 460.0 0.614 1.780 0.787 0.000 0.000 -0.000 3/12096 470.0 0.601 1.741 0.770 0.000 0.000 -0.000 3/12096 480.0 0.588 1.705 0.754 0.000 0.000 -0.000 3/12096 490.0 0.576 1.670 0.738 0.000 0.000 -0.000 3/12096 500.0 0.564 1.636 0.723 0.000 0.000 -0.000 3/12096 510.0 0.553 1.603 0.709 0.000 0.000 -0.000 3/12096 520.0 0.542 1.572 0.695 0.000 0.000 -0.000 3/12096 530.0 0.532 1.542 0.682 0.000 0.000 -0.000 3/12096 540.0 0.522 1.514 0.669 0.000 0.000 -0.000 3/12096 550.0 0.513 1.486 0.656 0.000 0.000 -0.000 3/12096 560.0 0.503 1.459 0.645 0.000 0.000 -0.000 3/12096 570.0 0.495 1.433 0.633 0.000 0.000 -0.000 3/12096 580.0 0.486 1.408 0.622 0.000 0.000 -0.000 3/12096 590.0 0.478 1.384 0.611 0.000 0.000 -0.000 3/12096 600.0 0.470 1.361 0.601 0.000 0.000 -0.000 3/12096 610.0 0.462 1.339 0.591 0.000 0.000 -0.000 3/12096 620.0 0.454 1.317 0.582 0.000 0.000 -0.000 3/12096 630.0 0.447 1.296 0.572 0.000 0.000 -0.000 3/12096 640.0 0.440 1.276 0.563 0.000 0.000 -0.000 3/12096 650.0 0.433 1.256 0.554 0.000 0.000 -0.000 3/12096 660.0 0.427 1.237 0.546 0.000 0.000 -0.000 3/12096 670.0 0.420 1.218 0.538 0.000 0.000 -0.000 3/12096 680.0 0.414 1.200 0.530 0.000 0.000 -0.000 3/12096 690.0 0.408 1.183 0.522 0.000 0.000 -0.000 3/12096 700.0 0.402 1.166 0.515 0.000 0.000 -0.000 3/12096 710.0 0.397 1.149 0.507 0.000 0.000 -0.000 3/12096 720.0 0.391 1.133 0.500 0.000 0.000 -0.000 3/12096 730.0 0.386 1.118 0.493 0.000 0.000 -0.000 3/12096 740.0 0.380 1.103 0.487 0.000 0.000 -0.000 3/12096 750.0 0.375 1.088 0.480 0.000 0.000 -0.000 3/12096 760.0 0.370 1.073 0.474 0.000 0.000 -0.000 3/12096 770.0 0.366 1.059 0.467 0.000 0.000 -0.000 3/12096 780.0 0.361 1.046 0.461 0.000 0.000 -0.000 3/12096 790.0 0.356 1.033 0.456 0.000 0.000 -0.000 3/12096 800.0 0.352 1.020 0.450 0.000 0.000 -0.000 3/12096 810.0 0.347 1.007 0.444 0.000 0.000 -0.000 3/12096 820.0 0.343 0.995 0.439 0.000 0.000 -0.000 3/12096 830.0 0.339 0.983 0.434 0.000 0.000 -0.000 3/12096 840.0 0.335 0.971 0.428 0.000 0.000 -0.000 3/12096 850.0 0.331 0.960 0.423 0.000 0.000 -0.000 3/12096 860.0 0.327 0.948 0.418 0.000 0.000 -0.000 3/12096 870.0 0.323 0.937 0.414 0.000 0.000 -0.000 3/12096 880.0 0.320 0.927 0.409 0.000 0.000 -0.000 3/12096 890.0 0.316 0.916 0.404 0.000 0.000 -0.000 3/12096 900.0 0.313 0.906 0.400 0.000 0.000 -0.000 3/12096 910.0 0.309 0.896 0.395 0.000 0.000 -0.000 3/12096 920.0 0.306 0.886 0.391 0.000 0.000 -0.000 3/12096 930.0 0.303 0.877 0.387 0.000 0.000 -0.000 3/12096 940.0 0.299 0.868 0.383 0.000 0.000 -0.000 3/12096 950.0 0.296 0.858 0.379 0.000 0.000 -0.000 3/12096 960.0 0.293 0.849 0.375 0.000 0.000 -0.000 3/12096 970.0 0.290 0.841 0.371 0.000 0.000 -0.000 3/12096 980.0 0.287 0.832 0.367 0.000 0.000 -0.000 3/12096 990.0 0.284 0.824 0.363 0.000 0.000 -0.000 3/12096 1000.0 0.281 0.815 0.360 0.000 0.000 -0.000 3/12096 Thermal conductivity related properties were written into "kappa-m4123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:18:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|