----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:52:49]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.838103679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.929199430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.608357499999999 Atomic positions (fractional): *1 Cl 0.52253704132316 0.25000000000000 0.39715313154353 35.453 2 Cl 0.47746295867684 0.75000000000000 0.60284686845647 35.453 3 Cl 0.02253704132316 0.25000000000000 0.10284686845647 35.453 4 Cl 0.97746295867684 0.75000000000000 0.89715313154353 35.453 *5 Cl 0.66463719524361 0.25000000000000 0.99373087569405 35.453 6 Cl 0.33536280475639 0.75000000000000 0.00626912430595 35.453 7 Cl 0.16463719524361 0.25000000000000 0.50626912430595 35.453 8 Cl 0.83536280475639 0.75000000000000 0.49373087569405 35.453 *9 Cl 0.71000474123916 0.75000000000000 0.21290995768384 35.453 10 Cl 0.28999525876084 0.25000000000000 0.78709004231616 35.453 11 Cl 0.21000474123916 0.75000000000000 0.28709004231616 35.453 12 Cl 0.78999525876084 0.25000000000000 0.71290995768384 35.453 *13 Cd 0.66917343423648 0.25000000000000 0.55590685931118 112.411 14 Cd 0.33082656576352 0.75000000000000 0.44409314068882 112.411 15 Cd 0.16917343423648 0.25000000000000 0.94409314068882 112.411 16 Cd 0.83082656576352 0.75000000000000 0.05590685931118 112.411 *17 Tl 0.93397218305554 0.25000000000000 0.32284594718136 204.383 18 Tl 0.06602781694446 0.75000000000000 0.67715405281864 204.383 19 Tl 0.43397218305554 0.25000000000000 0.17715405281864 204.383 20 Tl 0.56602781694446 0.75000000000000 0.82284594718136 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.838103679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.929199430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.608357499999999 Atomic positions (fractional): *1 Cl 0.52253704132316 0.25000000000000 0.39715313154353 35.453 > 1 2 Cl 0.47746295867684 0.75000000000000 0.60284686845647 35.453 > 2 3 Cl 0.02253704132316 0.25000000000000 0.10284686845647 35.453 > 3 4 Cl 0.97746295867684 0.75000000000000 0.89715313154353 35.453 > 4 *5 Cl 0.66463719524361 0.25000000000000 0.99373087569405 35.453 > 5 6 Cl 0.33536280475639 0.75000000000000 0.00626912430595 35.453 > 6 7 Cl 0.16463719524361 0.25000000000000 0.50626912430595 35.453 > 7 8 Cl 0.83536280475639 0.75000000000000 0.49373087569405 35.453 > 8 *9 Cl 0.71000474123916 0.75000000000000 0.21290995768384 35.453 > 9 10 Cl 0.28999525876084 0.25000000000000 0.78709004231616 35.453 > 10 11 Cl 0.21000474123916 0.75000000000000 0.28709004231616 35.453 > 11 12 Cl 0.78999525876084 0.25000000000000 0.71290995768384 35.453 > 12 *13 Cd 0.66917343423648 0.25000000000000 0.55590685931118 112.411 > 13 14 Cd 0.33082656576352 0.75000000000000 0.44409314068882 112.411 > 14 15 Cd 0.16917343423648 0.25000000000000 0.94409314068882 112.411 > 15 16 Cd 0.83082656576352 0.75000000000000 0.05590685931118 112.411 > 16 *17 Tl 0.93397218305554 0.25000000000000 0.32284594718136 204.383 > 17 18 Tl 0.06602781694446 0.75000000000000 0.67715405281864 204.383 > 18 19 Tl 0.43397218305554 0.25000000000000 0.17715405281864 204.383 > 19 20 Tl 0.56602781694446 0.75000000000000 0.82284594718136 204.383 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.676207359999996 0.000000000000000 0.000000000000000 b 0.000000000000000 11.787598290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.608357499999999 Atomic positions (fractional): *1 Cl 0.26126852066158 0.08333333333333 0.39715313154353 35.453 > 1 2 Cl 0.76126852066158 0.08333333333333 0.39715313154353 35.453 > 1 3 Cl 0.26126852066158 0.41666666666667 0.39715313154353 35.453 > 1 4 Cl 0.76126852066158 0.41666666666667 0.39715313154353 35.453 > 1 5 Cl 0.26126852066158 0.75000000000000 0.39715313154353 35.453 > 1 6 Cl 0.76126852066158 0.75000000000000 0.39715313154353 35.453 > 1 7 Cl 0.23873147933842 0.25000000000000 0.60284686845647 35.453 > 2 8 Cl 0.73873147933842 0.25000000000000 0.60284686845647 35.453 > 2 9 Cl 0.23873147933842 0.58333333333333 0.60284686845647 35.453 > 2 10 Cl 0.73873147933842 0.58333333333333 0.60284686845647 35.453 > 2 11 Cl 0.23873147933842 0.91666666666667 0.60284686845647 35.453 > 2 12 Cl 0.73873147933842 0.91666666666667 0.60284686845647 35.453 > 2 13 Cl 0.01126852066158 0.08333333333333 0.10284686845647 35.453 > 3 14 Cl 0.51126852066158 0.08333333333333 0.10284686845647 35.453 > 3 15 Cl 0.01126852066158 0.41666666666667 0.10284686845647 35.453 > 3 16 Cl 0.51126852066158 0.41666666666667 0.10284686845647 35.453 > 3 17 Cl 0.01126852066158 0.75000000000000 0.10284686845647 35.453 > 3 18 Cl 0.51126852066158 0.75000000000000 0.10284686845647 35.453 > 3 19 Cl 0.48873147933842 0.25000000000000 0.89715313154353 35.453 > 4 20 Cl 0.98873147933842 0.25000000000000 0.89715313154353 35.453 > 4 21 Cl 0.48873147933842 0.58333333333333 0.89715313154353 35.453 > 4 22 Cl 0.98873147933842 0.58333333333333 0.89715313154353 35.453 > 4 23 Cl 0.48873147933842 0.91666666666667 0.89715313154353 35.453 > 4 24 Cl 0.98873147933842 0.91666666666667 0.89715313154353 35.453 > 4 *25 Cl 0.33231859762181 0.08333333333333 0.99373087569405 35.453 > 5 26 Cl 0.83231859762181 0.08333333333333 0.99373087569405 35.453 > 5 27 Cl 0.33231859762181 0.41666666666667 0.99373087569405 35.453 > 5 28 Cl 0.83231859762181 0.41666666666667 0.99373087569405 35.453 > 5 29 Cl 0.33231859762181 0.75000000000000 0.99373087569405 35.453 > 5 30 Cl 0.83231859762181 0.75000000000000 0.99373087569405 35.453 > 5 31 Cl 0.16768140237819 0.25000000000000 0.00626912430595 35.453 > 6 32 Cl 0.66768140237819 0.25000000000000 0.00626912430595 35.453 > 6 33 Cl 0.16768140237819 0.58333333333333 0.00626912430595 35.453 > 6 34 Cl 0.66768140237819 0.58333333333333 0.00626912430595 35.453 > 6 35 Cl 0.16768140237819 0.91666666666667 0.00626912430595 35.453 > 6 36 Cl 0.66768140237819 0.91666666666667 0.00626912430595 35.453 > 6 37 Cl 0.08231859762181 0.08333333333333 0.50626912430595 35.453 > 7 38 Cl 0.58231859762181 0.08333333333333 0.50626912430595 35.453 > 7 39 Cl 0.08231859762181 0.41666666666667 0.50626912430595 35.453 > 7 40 Cl 0.58231859762181 0.41666666666667 0.50626912430595 35.453 > 7 41 Cl 0.08231859762181 0.75000000000000 0.50626912430595 35.453 > 7 42 Cl 0.58231859762181 0.75000000000000 0.50626912430595 35.453 > 7 43 Cl 0.41768140237819 0.25000000000000 0.49373087569405 35.453 > 8 44 Cl 0.91768140237819 0.25000000000000 0.49373087569405 35.453 > 8 45 Cl 0.41768140237819 0.58333333333333 0.49373087569405 35.453 > 8 46 Cl 0.91768140237819 0.58333333333333 0.49373087569405 35.453 > 8 47 Cl 0.41768140237819 0.91666666666667 0.49373087569405 35.453 > 8 48 Cl 0.91768140237819 0.91666666666667 0.49373087569405 35.453 > 8 *49 Cl 0.35500237061958 0.25000000000000 0.21290995768384 35.453 > 9 50 Cl 0.85500237061958 0.25000000000000 0.21290995768384 35.453 > 9 51 Cl 0.35500237061958 0.58333333333333 0.21290995768384 35.453 > 9 52 Cl 0.85500237061958 0.58333333333333 0.21290995768384 35.453 > 9 53 Cl 0.35500237061958 0.91666666666667 0.21290995768384 35.453 > 9 54 Cl 0.85500237061958 0.91666666666667 0.21290995768384 35.453 > 9 55 Cl 0.14499762938042 0.08333333333333 0.78709004231616 35.453 > 10 56 Cl 0.64499762938042 0.08333333333333 0.78709004231616 35.453 > 10 57 Cl 0.14499762938042 0.41666666666667 0.78709004231616 35.453 > 10 58 Cl 0.64499762938042 0.41666666666667 0.78709004231616 35.453 > 10 59 Cl 0.14499762938042 0.75000000000000 0.78709004231616 35.453 > 10 60 Cl 0.64499762938042 0.75000000000000 0.78709004231616 35.453 > 10 61 Cl 0.10500237061958 0.25000000000000 0.28709004231616 35.453 > 11 62 Cl 0.60500237061958 0.25000000000000 0.28709004231616 35.453 > 11 63 Cl 0.10500237061958 0.58333333333333 0.28709004231616 35.453 > 11 64 Cl 0.60500237061958 0.58333333333333 0.28709004231616 35.453 > 11 65 Cl 0.10500237061958 0.91666666666667 0.28709004231616 35.453 > 11 66 Cl 0.60500237061958 0.91666666666667 0.28709004231616 35.453 > 11 67 Cl 0.39499762938042 0.08333333333333 0.71290995768384 35.453 > 12 68 Cl 0.89499762938042 0.08333333333333 0.71290995768384 35.453 > 12 69 Cl 0.39499762938042 0.41666666666667 0.71290995768384 35.453 > 12 70 Cl 0.89499762938042 0.41666666666667 0.71290995768384 35.453 > 12 71 Cl 0.39499762938042 0.75000000000000 0.71290995768384 35.453 > 12 72 Cl 0.89499762938042 0.75000000000000 0.71290995768384 35.453 > 12 *73 Cd 0.33458671711824 0.08333333333333 0.55590685931118 112.411 > 13 74 Cd 0.83458671711824 0.08333333333333 0.55590685931118 112.411 > 13 75 Cd 0.33458671711824 0.41666666666667 0.55590685931118 112.411 > 13 76 Cd 0.83458671711824 0.41666666666667 0.55590685931118 112.411 > 13 77 Cd 0.33458671711824 0.75000000000000 0.55590685931118 112.411 > 13 78 Cd 0.83458671711824 0.75000000000000 0.55590685931118 112.411 > 13 79 Cd 0.16541328288176 0.25000000000000 0.44409314068882 112.411 > 14 80 Cd 0.66541328288176 0.25000000000000 0.44409314068882 112.411 > 14 81 Cd 0.16541328288176 0.58333333333333 0.44409314068882 112.411 > 14 82 Cd 0.66541328288176 0.58333333333333 0.44409314068882 112.411 > 14 83 Cd 0.16541328288176 0.91666666666667 0.44409314068882 112.411 > 14 84 Cd 0.66541328288176 0.91666666666667 0.44409314068882 112.411 > 14 85 Cd 0.08458671711824 0.08333333333333 0.94409314068882 112.411 > 15 86 Cd 0.58458671711824 0.08333333333333 0.94409314068882 112.411 > 15 87 Cd 0.08458671711824 0.41666666666667 0.94409314068882 112.411 > 15 88 Cd 0.58458671711824 0.41666666666667 0.94409314068882 112.411 > 15 89 Cd 0.08458671711824 0.75000000000000 0.94409314068882 112.411 > 15 90 Cd 0.58458671711824 0.75000000000000 0.94409314068882 112.411 > 15 91 Cd 0.41541328288176 0.25000000000000 0.05590685931118 112.411 > 16 92 Cd 0.91541328288176 0.25000000000000 0.05590685931118 112.411 > 16 93 Cd 0.41541328288176 0.58333333333333 0.05590685931118 112.411 > 16 94 Cd 0.91541328288176 0.58333333333333 0.05590685931118 112.411 > 16 95 Cd 0.41541328288176 0.91666666666667 0.05590685931118 112.411 > 16 96 Cd 0.91541328288176 0.91666666666667 0.05590685931118 112.411 > 16 *97 Tl 0.46698609152777 0.08333333333333 0.32284594718136 204.383 > 17 98 Tl 0.96698609152777 0.08333333333333 0.32284594718136 204.383 > 17 99 Tl 0.46698609152777 0.41666666666667 0.32284594718136 204.383 > 17 100 Tl 0.96698609152777 0.41666666666667 0.32284594718136 204.383 > 17 101 Tl 0.46698609152777 0.75000000000000 0.32284594718136 204.383 > 17 102 Tl 0.96698609152777 0.75000000000000 0.32284594718136 204.383 > 17 103 Tl 0.03301390847223 0.25000000000000 0.67715405281864 204.383 > 18 104 Tl 0.53301390847223 0.25000000000000 0.67715405281864 204.383 > 18 105 Tl 0.03301390847223 0.58333333333333 0.67715405281864 204.383 > 18 106 Tl 0.53301390847223 0.58333333333333 0.67715405281864 204.383 > 18 107 Tl 0.03301390847223 0.91666666666667 0.67715405281864 204.383 > 18 108 Tl 0.53301390847223 0.91666666666667 0.67715405281864 204.383 > 18 109 Tl 0.21698609152777 0.08333333333333 0.17715405281864 204.383 > 19 110 Tl 0.71698609152777 0.08333333333333 0.17715405281864 204.383 > 19 111 Tl 0.21698609152777 0.41666666666667 0.17715405281864 204.383 > 19 112 Tl 0.71698609152777 0.41666666666667 0.17715405281864 204.383 > 19 113 Tl 0.21698609152777 0.75000000000000 0.17715405281864 204.383 > 19 114 Tl 0.71698609152777 0.75000000000000 0.17715405281864 204.383 > 19 115 Tl 0.28301390847223 0.25000000000000 0.82284594718136 204.383 > 20 116 Tl 0.78301390847223 0.25000000000000 0.82284594718136 204.383 > 20 117 Tl 0.28301390847223 0.58333333333333 0.82284594718136 204.383 > 20 118 Tl 0.78301390847223 0.58333333333333 0.82284594718136 204.383 > 20 119 Tl 0.28301390847223 0.91666666666667 0.82284594718136 204.383 > 20 120 Tl 0.78301390847223 0.91666666666667 0.82284594718136 204.383 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3135139 0.0000000 0.0000000 0.0000000 4.4016976 0.0000000 0.0000000 0.0000000 4.2792793 -------------------------- Born effective charges -------------------------- 1 Cl -1.3453311 0.0000000 -0.2449568 0.0000000 -1.2782831 0.0000000 -0.1319092 0.0000000 -1.4222117 2 Cl -1.3453311 0.0000000 -0.2449568 0.0000000 -1.2782831 0.0000000 -0.1319092 0.0000000 -1.4222117 3 Cl -1.3453311 0.0000000 0.2449568 0.0000000 -1.2782831 0.0000000 0.1319092 0.0000000 -1.4222117 4 Cl -1.3453311 0.0000000 0.2449568 0.0000000 -1.2782831 0.0000000 0.1319092 0.0000000 -1.4222117 5 Cl -1.2630002 0.0000000 -0.2532854 0.0000000 -1.7559085 0.0000000 -0.2308014 0.0000000 -1.4635773 6 Cl -1.2630002 0.0000000 -0.2532854 0.0000000 -1.7559085 0.0000000 -0.2308014 0.0000000 -1.4635773 7 Cl -1.2630002 0.0000000 0.2532854 0.0000000 -1.7559085 0.0000000 0.2308014 0.0000000 -1.4635773 8 Cl -1.2630002 0.0000000 0.2532854 0.0000000 -1.7559085 0.0000000 0.2308014 0.0000000 -1.4635773 9 Cl -1.8488573 0.0000000 -0.2644659 0.0000000 -1.4694653 0.0000000 -0.1815162 0.0000000 -1.4517338 10 Cl -1.8488573 0.0000000 -0.2644659 0.0000000 -1.4694653 0.0000000 -0.1815162 0.0000000 -1.4517338 11 Cl -1.8488573 0.0000000 0.2644659 0.0000000 -1.4694653 0.0000000 0.1815162 0.0000000 -1.4517338 12 Cl -1.8488573 0.0000000 0.2644659 0.0000000 -1.4694653 0.0000000 0.1815162 0.0000000 -1.4517338 13 Cd 2.3353263 0.0000000 0.2265214 0.0000000 2.7174966 0.0000000 0.1172800 0.0000000 2.3154476 14 Cd 2.3353263 0.0000000 0.2265214 0.0000000 2.7174966 0.0000000 0.1172800 0.0000000 2.3154476 15 Cd 2.3353263 0.0000000 -0.2265214 0.0000000 2.7174966 0.0000000 -0.1172800 0.0000000 2.3154476 16 Cd 2.3353263 0.0000000 -0.2265214 0.0000000 2.7174966 0.0000000 -0.1172800 0.0000000 2.3154476 17 Tl 2.1218622 0.0000000 0.1080419 0.0000000 1.7861603 0.0000000 0.1963225 0.0000000 2.0220752 18 Tl 2.1218622 0.0000000 0.1080419 0.0000000 1.7861603 0.0000000 0.1963225 0.0000000 2.0220752 19 Tl 2.1218622 0.0000000 -0.1080419 0.0000000 1.7861603 0.0000000 -0.1963225 0.0000000 2.0220752 20 Tl 2.1218622 0.0000000 -0.1080419 0.0000000 1.7861603 0.0000000 -0.1963225 0.0000000 2.0220752 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 320 - Time: 0.537 Solver_block: 200 / 320 - Time: 0.524 Solver_block: 300 / 320 - Time: 0.524 Solver_block: 320 / 320 - Time: 0.192 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.810 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:53:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:53:08]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.838103679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.929199430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.608357499999999 Atomic positions (fractional): 1 Cl 0.52253704132316 0.25000000000000 0.39715313154353 35.453 2 Cl 0.47746295867684 0.75000000000000 0.60284686845647 35.453 3 Cl 0.02253704132316 0.25000000000000 0.10284686845647 35.453 4 Cl 0.97746295867684 0.75000000000000 0.89715313154353 35.453 5 Cl 0.66463719524361 0.25000000000000 0.99373087569405 35.453 6 Cl 0.33536280475639 0.75000000000000 0.00626912430595 35.453 7 Cl 0.16463719524361 0.25000000000000 0.50626912430595 35.453 8 Cl 0.83536280475639 0.75000000000000 0.49373087569405 35.453 9 Cl 0.71000474123916 0.75000000000000 0.21290995768384 35.453 10 Cl 0.28999525876084 0.25000000000000 0.78709004231616 35.453 11 Cl 0.21000474123916 0.75000000000000 0.28709004231616 35.453 12 Cl 0.78999525876084 0.25000000000000 0.71290995768384 35.453 13 Cd 0.66917343423648 0.25000000000000 0.55590685931118 112.411 14 Cd 0.33082656576352 0.75000000000000 0.44409314068882 112.411 15 Cd 0.16917343423648 0.25000000000000 0.94409314068882 112.411 16 Cd 0.83082656576352 0.75000000000000 0.05590685931118 112.411 17 Tl 0.93397218305554 0.25000000000000 0.32284594718136 204.383 18 Tl 0.06602781694446 0.75000000000000 0.67715405281864 204.383 19 Tl 0.43397218305554 0.25000000000000 0.17715405281864 204.383 20 Tl 0.56602781694446 0.75000000000000 0.82284594718136 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.676207359999996 0.000000000000000 0.000000000000000 b 0.000000000000000 11.787598290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.608357499999999 Atomic positions (fractional): 1 Cl 0.26126852066158 0.08333333333333 0.39715313154353 35.453 > 1 2 Cl 0.76126852066158 0.08333333333333 0.39715313154353 35.453 > 1 3 Cl 0.26126852066158 0.41666666666667 0.39715313154353 35.453 > 1 4 Cl 0.76126852066158 0.41666666666667 0.39715313154353 35.453 > 1 5 Cl 0.26126852066158 0.75000000000000 0.39715313154353 35.453 > 1 6 Cl 0.76126852066158 0.75000000000000 0.39715313154353 35.453 > 1 7 Cl 0.23873147933842 0.25000000000000 0.60284686845647 35.453 > 7 8 Cl 0.73873147933842 0.25000000000000 0.60284686845647 35.453 > 7 9 Cl 0.23873147933842 0.58333333333333 0.60284686845647 35.453 > 7 10 Cl 0.73873147933842 0.58333333333333 0.60284686845647 35.453 > 7 11 Cl 0.23873147933842 0.91666666666667 0.60284686845647 35.453 > 7 12 Cl 0.73873147933842 0.91666666666667 0.60284686845647 35.453 > 7 13 Cl 0.01126852066158 0.08333333333333 0.10284686845647 35.453 > 13 14 Cl 0.51126852066158 0.08333333333333 0.10284686845647 35.453 > 13 15 Cl 0.01126852066158 0.41666666666667 0.10284686845647 35.453 > 13 16 Cl 0.51126852066158 0.41666666666667 0.10284686845647 35.453 > 13 17 Cl 0.01126852066158 0.75000000000000 0.10284686845647 35.453 > 13 18 Cl 0.51126852066158 0.75000000000000 0.10284686845647 35.453 > 13 19 Cl 0.48873147933842 0.25000000000000 0.89715313154353 35.453 > 19 20 Cl 0.98873147933842 0.25000000000000 0.89715313154353 35.453 > 19 21 Cl 0.48873147933842 0.58333333333333 0.89715313154353 35.453 > 19 22 Cl 0.98873147933842 0.58333333333333 0.89715313154353 35.453 > 19 23 Cl 0.48873147933842 0.91666666666667 0.89715313154353 35.453 > 19 24 Cl 0.98873147933842 0.91666666666667 0.89715313154353 35.453 > 19 25 Cl 0.33231859762181 0.08333333333333 0.99373087569405 35.453 > 25 26 Cl 0.83231859762181 0.08333333333333 0.99373087569405 35.453 > 25 27 Cl 0.33231859762181 0.41666666666667 0.99373087569405 35.453 > 25 28 Cl 0.83231859762181 0.41666666666667 0.99373087569405 35.453 > 25 29 Cl 0.33231859762181 0.75000000000000 0.99373087569405 35.453 > 25 30 Cl 0.83231859762181 0.75000000000000 0.99373087569405 35.453 > 25 31 Cl 0.16768140237819 0.25000000000000 0.00626912430595 35.453 > 31 32 Cl 0.66768140237819 0.25000000000000 0.00626912430595 35.453 > 31 33 Cl 0.16768140237819 0.58333333333333 0.00626912430595 35.453 > 31 34 Cl 0.66768140237819 0.58333333333333 0.00626912430595 35.453 > 31 35 Cl 0.16768140237819 0.91666666666667 0.00626912430595 35.453 > 31 36 Cl 0.66768140237819 0.91666666666667 0.00626912430595 35.453 > 31 37 Cl 0.08231859762181 0.08333333333333 0.50626912430595 35.453 > 37 38 Cl 0.58231859762181 0.08333333333333 0.50626912430595 35.453 > 37 39 Cl 0.08231859762181 0.41666666666667 0.50626912430595 35.453 > 37 40 Cl 0.58231859762181 0.41666666666667 0.50626912430595 35.453 > 37 41 Cl 0.08231859762181 0.75000000000000 0.50626912430595 35.453 > 37 42 Cl 0.58231859762181 0.75000000000000 0.50626912430595 35.453 > 37 43 Cl 0.41768140237819 0.25000000000000 0.49373087569405 35.453 > 43 44 Cl 0.91768140237819 0.25000000000000 0.49373087569405 35.453 > 43 45 Cl 0.41768140237819 0.58333333333333 0.49373087569405 35.453 > 43 46 Cl 0.91768140237819 0.58333333333333 0.49373087569405 35.453 > 43 47 Cl 0.41768140237819 0.91666666666667 0.49373087569405 35.453 > 43 48 Cl 0.91768140237819 0.91666666666667 0.49373087569405 35.453 > 43 49 Cl 0.35500237061958 0.25000000000000 0.21290995768384 35.453 > 49 50 Cl 0.85500237061958 0.25000000000000 0.21290995768384 35.453 > 49 51 Cl 0.35500237061958 0.58333333333333 0.21290995768384 35.453 > 49 52 Cl 0.85500237061958 0.58333333333333 0.21290995768384 35.453 > 49 53 Cl 0.35500237061958 0.91666666666667 0.21290995768384 35.453 > 49 54 Cl 0.85500237061958 0.91666666666667 0.21290995768384 35.453 > 49 55 Cl 0.14499762938042 0.08333333333333 0.78709004231616 35.453 > 55 56 Cl 0.64499762938042 0.08333333333333 0.78709004231616 35.453 > 55 57 Cl 0.14499762938042 0.41666666666667 0.78709004231616 35.453 > 55 58 Cl 0.64499762938042 0.41666666666667 0.78709004231616 35.453 > 55 59 Cl 0.14499762938042 0.75000000000000 0.78709004231616 35.453 > 55 60 Cl 0.64499762938042 0.75000000000000 0.78709004231616 35.453 > 55 61 Cl 0.10500237061958 0.25000000000000 0.28709004231616 35.453 > 61 62 Cl 0.60500237061958 0.25000000000000 0.28709004231616 35.453 > 61 63 Cl 0.10500237061958 0.58333333333333 0.28709004231616 35.453 > 61 64 Cl 0.60500237061958 0.58333333333333 0.28709004231616 35.453 > 61 65 Cl 0.10500237061958 0.91666666666667 0.28709004231616 35.453 > 61 66 Cl 0.60500237061958 0.91666666666667 0.28709004231616 35.453 > 61 67 Cl 0.39499762938042 0.08333333333333 0.71290995768384 35.453 > 67 68 Cl 0.89499762938042 0.08333333333333 0.71290995768384 35.453 > 67 69 Cl 0.39499762938042 0.41666666666667 0.71290995768384 35.453 > 67 70 Cl 0.89499762938042 0.41666666666667 0.71290995768384 35.453 > 67 71 Cl 0.39499762938042 0.75000000000000 0.71290995768384 35.453 > 67 72 Cl 0.89499762938042 0.75000000000000 0.71290995768384 35.453 > 67 73 Cd 0.33458671711824 0.08333333333333 0.55590685931118 112.411 > 73 74 Cd 0.83458671711824 0.08333333333333 0.55590685931118 112.411 > 73 75 Cd 0.33458671711824 0.41666666666667 0.55590685931118 112.411 > 73 76 Cd 0.83458671711824 0.41666666666667 0.55590685931118 112.411 > 73 77 Cd 0.33458671711824 0.75000000000000 0.55590685931118 112.411 > 73 78 Cd 0.83458671711824 0.75000000000000 0.55590685931118 112.411 > 73 79 Cd 0.16541328288176 0.25000000000000 0.44409314068882 112.411 > 79 80 Cd 0.66541328288176 0.25000000000000 0.44409314068882 112.411 > 79 81 Cd 0.16541328288176 0.58333333333333 0.44409314068882 112.411 > 79 82 Cd 0.66541328288176 0.58333333333333 0.44409314068882 112.411 > 79 83 Cd 0.16541328288176 0.91666666666667 0.44409314068882 112.411 > 79 84 Cd 0.66541328288176 0.91666666666667 0.44409314068882 112.411 > 79 85 Cd 0.08458671711824 0.08333333333333 0.94409314068882 112.411 > 85 86 Cd 0.58458671711824 0.08333333333333 0.94409314068882 112.411 > 85 87 Cd 0.08458671711824 0.41666666666667 0.94409314068882 112.411 > 85 88 Cd 0.58458671711824 0.41666666666667 0.94409314068882 112.411 > 85 89 Cd 0.08458671711824 0.75000000000000 0.94409314068882 112.411 > 85 90 Cd 0.58458671711824 0.75000000000000 0.94409314068882 112.411 > 85 91 Cd 0.41541328288176 0.25000000000000 0.05590685931118 112.411 > 91 92 Cd 0.91541328288176 0.25000000000000 0.05590685931118 112.411 > 91 93 Cd 0.41541328288176 0.58333333333333 0.05590685931118 112.411 > 91 94 Cd 0.91541328288176 0.58333333333333 0.05590685931118 112.411 > 91 95 Cd 0.41541328288176 0.91666666666667 0.05590685931118 112.411 > 91 96 Cd 0.91541328288176 0.91666666666667 0.05590685931118 112.411 > 91 97 Tl 0.46698609152777 0.08333333333333 0.32284594718136 204.383 > 97 98 Tl 0.96698609152777 0.08333333333333 0.32284594718136 204.383 > 97 99 Tl 0.46698609152777 0.41666666666667 0.32284594718136 204.383 > 97 100 Tl 0.96698609152777 0.41666666666667 0.32284594718136 204.383 > 97 101 Tl 0.46698609152777 0.75000000000000 0.32284594718136 204.383 > 97 102 Tl 0.96698609152777 0.75000000000000 0.32284594718136 204.383 > 97 103 Tl 0.03301390847223 0.25000000000000 0.67715405281864 204.383 > 103 104 Tl 0.53301390847223 0.25000000000000 0.67715405281864 204.383 > 103 105 Tl 0.03301390847223 0.58333333333333 0.67715405281864 204.383 > 103 106 Tl 0.53301390847223 0.58333333333333 0.67715405281864 204.383 > 103 107 Tl 0.03301390847223 0.91666666666667 0.67715405281864 204.383 > 103 108 Tl 0.53301390847223 0.91666666666667 0.67715405281864 204.383 > 103 109 Tl 0.21698609152777 0.08333333333333 0.17715405281864 204.383 > 109 110 Tl 0.71698609152777 0.08333333333333 0.17715405281864 204.383 > 109 111 Tl 0.21698609152777 0.41666666666667 0.17715405281864 204.383 > 109 112 Tl 0.71698609152777 0.41666666666667 0.17715405281864 204.383 > 109 113 Tl 0.21698609152777 0.75000000000000 0.17715405281864 204.383 > 109 114 Tl 0.71698609152777 0.75000000000000 0.17715405281864 204.383 > 109 115 Tl 0.28301390847223 0.25000000000000 0.82284594718136 204.383 > 115 116 Tl 0.78301390847223 0.25000000000000 0.82284594718136 204.383 > 115 117 Tl 0.28301390847223 0.58333333333333 0.82284594718136 204.383 > 115 118 Tl 0.78301390847223 0.58333333333333 0.82284594718136 204.383 > 115 119 Tl 0.28301390847223 0.91666666666667 0.82284594718136 204.383 > 115 120 Tl 0.78301390847223 0.91666666666667 0.82284594718136 204.383 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3135139 0.0000000 0.0000000 0.0000000 4.4016976 0.0000000 0.0000000 0.0000000 4.2792793 -------------------------- Born effective charges -------------------------- 1 Cl -1.3453311 0.0000000 -0.2449568 0.0000000 -1.2782831 0.0000000 -0.1319092 0.0000000 -1.4222117 2 Cl -1.3453311 0.0000000 -0.2449568 0.0000000 -1.2782831 0.0000000 -0.1319092 0.0000000 -1.4222117 3 Cl -1.3453311 0.0000000 0.2449568 0.0000000 -1.2782831 0.0000000 0.1319092 0.0000000 -1.4222117 4 Cl -1.3453311 0.0000000 0.2449568 0.0000000 -1.2782831 0.0000000 0.1319092 0.0000000 -1.4222117 5 Cl -1.2630002 0.0000000 -0.2532854 0.0000000 -1.7559085 0.0000000 -0.2308014 0.0000000 -1.4635773 6 Cl -1.2630002 0.0000000 -0.2532854 0.0000000 -1.7559085 0.0000000 -0.2308014 0.0000000 -1.4635773 7 Cl -1.2630002 0.0000000 0.2532854 0.0000000 -1.7559085 0.0000000 0.2308014 0.0000000 -1.4635773 8 Cl -1.2630002 0.0000000 0.2532854 0.0000000 -1.7559085 0.0000000 0.2308014 0.0000000 -1.4635773 9 Cl -1.8488573 0.0000000 -0.2644659 0.0000000 -1.4694653 0.0000000 -0.1815162 0.0000000 -1.4517338 10 Cl -1.8488573 0.0000000 -0.2644659 0.0000000 -1.4694653 0.0000000 -0.1815162 0.0000000 -1.4517338 11 Cl -1.8488573 0.0000000 0.2644659 0.0000000 -1.4694653 0.0000000 0.1815162 0.0000000 -1.4517338 12 Cl -1.8488573 0.0000000 0.2644659 0.0000000 -1.4694653 0.0000000 0.1815162 0.0000000 -1.4517338 13 Cd 2.3353263 0.0000000 0.2265214 0.0000000 2.7174966 0.0000000 0.1172800 0.0000000 2.3154476 14 Cd 2.3353263 0.0000000 0.2265214 0.0000000 2.7174966 0.0000000 0.1172800 0.0000000 2.3154476 15 Cd 2.3353263 0.0000000 -0.2265214 0.0000000 2.7174966 0.0000000 -0.1172800 0.0000000 2.3154476 16 Cd 2.3353263 0.0000000 -0.2265214 0.0000000 2.7174966 0.0000000 -0.1172800 0.0000000 2.3154476 17 Tl 2.1218622 0.0000000 0.1080419 0.0000000 1.7861603 0.0000000 0.1963225 0.0000000 2.0220752 18 Tl 2.1218622 0.0000000 0.1080419 0.0000000 1.7861603 0.0000000 0.1963225 0.0000000 2.0220752 19 Tl 2.1218622 0.0000000 -0.1080419 0.0000000 1.7861603 0.0000000 -0.1963225 0.0000000 2.0220752 20 Tl 2.1218622 0.0000000 -0.1080419 0.0000000 1.7861603 0.0000000 -0.1963225 0.0000000 2.0220752 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:53:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:53:31]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.838103679999998 0.000000000000000 0.000000000000000 b 0.000000000000000 3.929199430000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.608357499999999 Atomic positions (fractional): 1 Cl 0.52253704132316 0.25000000000000 0.39715313154353 35.453 2 Cl 0.47746295867684 0.75000000000000 0.60284686845647 35.453 3 Cl 0.02253704132316 0.25000000000000 0.10284686845647 35.453 4 Cl 0.97746295867684 0.75000000000000 0.89715313154353 35.453 5 Cl 0.66463719524361 0.25000000000000 0.99373087569405 35.453 6 Cl 0.33536280475639 0.75000000000000 0.00626912430595 35.453 7 Cl 0.16463719524361 0.25000000000000 0.50626912430595 35.453 8 Cl 0.83536280475639 0.75000000000000 0.49373087569405 35.453 9 Cl 0.71000474123916 0.75000000000000 0.21290995768384 35.453 10 Cl 0.28999525876084 0.25000000000000 0.78709004231616 35.453 11 Cl 0.21000474123916 0.75000000000000 0.28709004231616 35.453 12 Cl 0.78999525876084 0.25000000000000 0.71290995768384 35.453 13 Cd 0.66917343423648 0.25000000000000 0.55590685931118 112.411 14 Cd 0.33082656576352 0.75000000000000 0.44409314068882 112.411 15 Cd 0.16917343423648 0.25000000000000 0.94409314068882 112.411 16 Cd 0.83082656576352 0.75000000000000 0.05590685931118 112.411 17 Tl 0.93397218305554 0.25000000000000 0.32284594718136 204.383 18 Tl 0.06602781694446 0.75000000000000 0.67715405281864 204.383 19 Tl 0.43397218305554 0.25000000000000 0.17715405281864 204.383 20 Tl 0.56602781694446 0.75000000000000 0.82284594718136 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.676207359999996 0.000000000000000 0.000000000000000 b 0.000000000000000 11.787598290000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.608357499999999 Atomic positions (fractional): 1 Cl 0.26126852066158 0.08333333333333 0.39715313154353 35.453 > 1 2 Cl 0.76126852066158 0.08333333333333 0.39715313154353 35.453 > 1 3 Cl 0.26126852066158 0.41666666666667 0.39715313154353 35.453 > 1 4 Cl 0.76126852066158 0.41666666666667 0.39715313154353 35.453 > 1 5 Cl 0.26126852066158 0.75000000000000 0.39715313154353 35.453 > 1 6 Cl 0.76126852066158 0.75000000000000 0.39715313154353 35.453 > 1 7 Cl 0.23873147933842 0.25000000000000 0.60284686845647 35.453 > 7 8 Cl 0.73873147933842 0.25000000000000 0.60284686845647 35.453 > 7 9 Cl 0.23873147933842 0.58333333333333 0.60284686845647 35.453 > 7 10 Cl 0.73873147933842 0.58333333333333 0.60284686845647 35.453 > 7 11 Cl 0.23873147933842 0.91666666666667 0.60284686845647 35.453 > 7 12 Cl 0.73873147933842 0.91666666666667 0.60284686845647 35.453 > 7 13 Cl 0.01126852066158 0.08333333333333 0.10284686845647 35.453 > 13 14 Cl 0.51126852066158 0.08333333333333 0.10284686845647 35.453 > 13 15 Cl 0.01126852066158 0.41666666666667 0.10284686845647 35.453 > 13 16 Cl 0.51126852066158 0.41666666666667 0.10284686845647 35.453 > 13 17 Cl 0.01126852066158 0.75000000000000 0.10284686845647 35.453 > 13 18 Cl 0.51126852066158 0.75000000000000 0.10284686845647 35.453 > 13 19 Cl 0.48873147933842 0.25000000000000 0.89715313154353 35.453 > 19 20 Cl 0.98873147933842 0.25000000000000 0.89715313154353 35.453 > 19 21 Cl 0.48873147933842 0.58333333333333 0.89715313154353 35.453 > 19 22 Cl 0.98873147933842 0.58333333333333 0.89715313154353 35.453 > 19 23 Cl 0.48873147933842 0.91666666666667 0.89715313154353 35.453 > 19 24 Cl 0.98873147933842 0.91666666666667 0.89715313154353 35.453 > 19 25 Cl 0.33231859762181 0.08333333333333 0.99373087569405 35.453 > 25 26 Cl 0.83231859762181 0.08333333333333 0.99373087569405 35.453 > 25 27 Cl 0.33231859762181 0.41666666666667 0.99373087569405 35.453 > 25 28 Cl 0.83231859762181 0.41666666666667 0.99373087569405 35.453 > 25 29 Cl 0.33231859762181 0.75000000000000 0.99373087569405 35.453 > 25 30 Cl 0.83231859762181 0.75000000000000 0.99373087569405 35.453 > 25 31 Cl 0.16768140237819 0.25000000000000 0.00626912430595 35.453 > 31 32 Cl 0.66768140237819 0.25000000000000 0.00626912430595 35.453 > 31 33 Cl 0.16768140237819 0.58333333333333 0.00626912430595 35.453 > 31 34 Cl 0.66768140237819 0.58333333333333 0.00626912430595 35.453 > 31 35 Cl 0.16768140237819 0.91666666666667 0.00626912430595 35.453 > 31 36 Cl 0.66768140237819 0.91666666666667 0.00626912430595 35.453 > 31 37 Cl 0.08231859762181 0.08333333333333 0.50626912430595 35.453 > 37 38 Cl 0.58231859762181 0.08333333333333 0.50626912430595 35.453 > 37 39 Cl 0.08231859762181 0.41666666666667 0.50626912430595 35.453 > 37 40 Cl 0.58231859762181 0.41666666666667 0.50626912430595 35.453 > 37 41 Cl 0.08231859762181 0.75000000000000 0.50626912430595 35.453 > 37 42 Cl 0.58231859762181 0.75000000000000 0.50626912430595 35.453 > 37 43 Cl 0.41768140237819 0.25000000000000 0.49373087569405 35.453 > 43 44 Cl 0.91768140237819 0.25000000000000 0.49373087569405 35.453 > 43 45 Cl 0.41768140237819 0.58333333333333 0.49373087569405 35.453 > 43 46 Cl 0.91768140237819 0.58333333333333 0.49373087569405 35.453 > 43 47 Cl 0.41768140237819 0.91666666666667 0.49373087569405 35.453 > 43 48 Cl 0.91768140237819 0.91666666666667 0.49373087569405 35.453 > 43 49 Cl 0.35500237061958 0.25000000000000 0.21290995768384 35.453 > 49 50 Cl 0.85500237061958 0.25000000000000 0.21290995768384 35.453 > 49 51 Cl 0.35500237061958 0.58333333333333 0.21290995768384 35.453 > 49 52 Cl 0.85500237061958 0.58333333333333 0.21290995768384 35.453 > 49 53 Cl 0.35500237061958 0.91666666666667 0.21290995768384 35.453 > 49 54 Cl 0.85500237061958 0.91666666666667 0.21290995768384 35.453 > 49 55 Cl 0.14499762938042 0.08333333333333 0.78709004231616 35.453 > 55 56 Cl 0.64499762938042 0.08333333333333 0.78709004231616 35.453 > 55 57 Cl 0.14499762938042 0.41666666666667 0.78709004231616 35.453 > 55 58 Cl 0.64499762938042 0.41666666666667 0.78709004231616 35.453 > 55 59 Cl 0.14499762938042 0.75000000000000 0.78709004231616 35.453 > 55 60 Cl 0.64499762938042 0.75000000000000 0.78709004231616 35.453 > 55 61 Cl 0.10500237061958 0.25000000000000 0.28709004231616 35.453 > 61 62 Cl 0.60500237061958 0.25000000000000 0.28709004231616 35.453 > 61 63 Cl 0.10500237061958 0.58333333333333 0.28709004231616 35.453 > 61 64 Cl 0.60500237061958 0.58333333333333 0.28709004231616 35.453 > 61 65 Cl 0.10500237061958 0.91666666666667 0.28709004231616 35.453 > 61 66 Cl 0.60500237061958 0.91666666666667 0.28709004231616 35.453 > 61 67 Cl 0.39499762938042 0.08333333333333 0.71290995768384 35.453 > 67 68 Cl 0.89499762938042 0.08333333333333 0.71290995768384 35.453 > 67 69 Cl 0.39499762938042 0.41666666666667 0.71290995768384 35.453 > 67 70 Cl 0.89499762938042 0.41666666666667 0.71290995768384 35.453 > 67 71 Cl 0.39499762938042 0.75000000000000 0.71290995768384 35.453 > 67 72 Cl 0.89499762938042 0.75000000000000 0.71290995768384 35.453 > 67 73 Cd 0.33458671711824 0.08333333333333 0.55590685931118 112.411 > 73 74 Cd 0.83458671711824 0.08333333333333 0.55590685931118 112.411 > 73 75 Cd 0.33458671711824 0.41666666666667 0.55590685931118 112.411 > 73 76 Cd 0.83458671711824 0.41666666666667 0.55590685931118 112.411 > 73 77 Cd 0.33458671711824 0.75000000000000 0.55590685931118 112.411 > 73 78 Cd 0.83458671711824 0.75000000000000 0.55590685931118 112.411 > 73 79 Cd 0.16541328288176 0.25000000000000 0.44409314068882 112.411 > 79 80 Cd 0.66541328288176 0.25000000000000 0.44409314068882 112.411 > 79 81 Cd 0.16541328288176 0.58333333333333 0.44409314068882 112.411 > 79 82 Cd 0.66541328288176 0.58333333333333 0.44409314068882 112.411 > 79 83 Cd 0.16541328288176 0.91666666666667 0.44409314068882 112.411 > 79 84 Cd 0.66541328288176 0.91666666666667 0.44409314068882 112.411 > 79 85 Cd 0.08458671711824 0.08333333333333 0.94409314068882 112.411 > 85 86 Cd 0.58458671711824 0.08333333333333 0.94409314068882 112.411 > 85 87 Cd 0.08458671711824 0.41666666666667 0.94409314068882 112.411 > 85 88 Cd 0.58458671711824 0.41666666666667 0.94409314068882 112.411 > 85 89 Cd 0.08458671711824 0.75000000000000 0.94409314068882 112.411 > 85 90 Cd 0.58458671711824 0.75000000000000 0.94409314068882 112.411 > 85 91 Cd 0.41541328288176 0.25000000000000 0.05590685931118 112.411 > 91 92 Cd 0.91541328288176 0.25000000000000 0.05590685931118 112.411 > 91 93 Cd 0.41541328288176 0.58333333333333 0.05590685931118 112.411 > 91 94 Cd 0.91541328288176 0.58333333333333 0.05590685931118 112.411 > 91 95 Cd 0.41541328288176 0.91666666666667 0.05590685931118 112.411 > 91 96 Cd 0.91541328288176 0.91666666666667 0.05590685931118 112.411 > 91 97 Tl 0.46698609152777 0.08333333333333 0.32284594718136 204.383 > 97 98 Tl 0.96698609152777 0.08333333333333 0.32284594718136 204.383 > 97 99 Tl 0.46698609152777 0.41666666666667 0.32284594718136 204.383 > 97 100 Tl 0.96698609152777 0.41666666666667 0.32284594718136 204.383 > 97 101 Tl 0.46698609152777 0.75000000000000 0.32284594718136 204.383 > 97 102 Tl 0.96698609152777 0.75000000000000 0.32284594718136 204.383 > 97 103 Tl 0.03301390847223 0.25000000000000 0.67715405281864 204.383 > 103 104 Tl 0.53301390847223 0.25000000000000 0.67715405281864 204.383 > 103 105 Tl 0.03301390847223 0.58333333333333 0.67715405281864 204.383 > 103 106 Tl 0.53301390847223 0.58333333333333 0.67715405281864 204.383 > 103 107 Tl 0.03301390847223 0.91666666666667 0.67715405281864 204.383 > 103 108 Tl 0.53301390847223 0.91666666666667 0.67715405281864 204.383 > 103 109 Tl 0.21698609152777 0.08333333333333 0.17715405281864 204.383 > 109 110 Tl 0.71698609152777 0.08333333333333 0.17715405281864 204.383 > 109 111 Tl 0.21698609152777 0.41666666666667 0.17715405281864 204.383 > 109 112 Tl 0.71698609152777 0.41666666666667 0.17715405281864 204.383 > 109 113 Tl 0.21698609152777 0.75000000000000 0.17715405281864 204.383 > 109 114 Tl 0.71698609152777 0.75000000000000 0.17715405281864 204.383 > 109 115 Tl 0.28301390847223 0.25000000000000 0.82284594718136 204.383 > 115 116 Tl 0.78301390847223 0.25000000000000 0.82284594718136 204.383 > 115 117 Tl 0.28301390847223 0.58333333333333 0.82284594718136 204.383 > 115 118 Tl 0.78301390847223 0.58333333333333 0.82284594718136 204.383 > 115 119 Tl 0.28301390847223 0.91666666666667 0.82284594718136 204.383 > 115 120 Tl 0.78301390847223 0.91666666666667 0.82284594718136 204.383 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3135139 0.0000000 0.0000000 0.0000000 4.4016976 0.0000000 0.0000000 0.0000000 4.2792793 -------------------------- Born effective charges -------------------------- 1 Cl -1.3453311 0.0000000 -0.2449568 0.0000000 -1.2782831 0.0000000 -0.1319092 0.0000000 -1.4222117 2 Cl -1.3453311 0.0000000 -0.2449568 0.0000000 -1.2782831 0.0000000 -0.1319092 0.0000000 -1.4222117 3 Cl -1.3453311 0.0000000 0.2449568 0.0000000 -1.2782831 0.0000000 0.1319092 0.0000000 -1.4222117 4 Cl -1.3453311 0.0000000 0.2449568 0.0000000 -1.2782831 0.0000000 0.1319092 0.0000000 -1.4222117 5 Cl -1.2630002 0.0000000 -0.2532854 0.0000000 -1.7559085 0.0000000 -0.2308014 0.0000000 -1.4635773 6 Cl -1.2630002 0.0000000 -0.2532854 0.0000000 -1.7559085 0.0000000 -0.2308014 0.0000000 -1.4635773 7 Cl -1.2630002 0.0000000 0.2532854 0.0000000 -1.7559085 0.0000000 0.2308014 0.0000000 -1.4635773 8 Cl -1.2630002 0.0000000 0.2532854 0.0000000 -1.7559085 0.0000000 0.2308014 0.0000000 -1.4635773 9 Cl -1.8488573 0.0000000 -0.2644659 0.0000000 -1.4694653 0.0000000 -0.1815162 0.0000000 -1.4517338 10 Cl -1.8488573 0.0000000 -0.2644659 0.0000000 -1.4694653 0.0000000 -0.1815162 0.0000000 -1.4517338 11 Cl -1.8488573 0.0000000 0.2644659 0.0000000 -1.4694653 0.0000000 0.1815162 0.0000000 -1.4517338 12 Cl -1.8488573 0.0000000 0.2644659 0.0000000 -1.4694653 0.0000000 0.1815162 0.0000000 -1.4517338 13 Cd 2.3353263 0.0000000 0.2265214 0.0000000 2.7174966 0.0000000 0.1172800 0.0000000 2.3154476 14 Cd 2.3353263 0.0000000 0.2265214 0.0000000 2.7174966 0.0000000 0.1172800 0.0000000 2.3154476 15 Cd 2.3353263 0.0000000 -0.2265214 0.0000000 2.7174966 0.0000000 -0.1172800 0.0000000 2.3154476 16 Cd 2.3353263 0.0000000 -0.2265214 0.0000000 2.7174966 0.0000000 -0.1172800 0.0000000 2.3154476 17 Tl 2.1218622 0.0000000 0.1080419 0.0000000 1.7861603 0.0000000 0.1963225 0.0000000 2.0220752 18 Tl 2.1218622 0.0000000 0.1080419 0.0000000 1.7861603 0.0000000 0.1963225 0.0000000 2.0220752 19 Tl 2.1218622 0.0000000 -0.1080419 0.0000000 1.7861603 0.0000000 -0.1963225 0.0000000 2.0220752 20 Tl 2.1218622 0.0000000 -0.1080419 0.0000000 1.7861603 0.0000000 -0.1963225 0.0000000 2.0220752 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 13 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.52, Number of G-points: 275, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.690 ( 0.000 0.000 0.000) 0.000 0.736 ( 0.000 0.000 0.000) 0.000 0.834 ( 0.000 0.000 0.000) 0.000 0.878 ( 0.000 0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 0.967 ( 0.000 0.000 0.000) 0.000 1.061 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.617 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.686 ( 0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.818 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.663 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 4.151 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.696 ( 0.000 0.000 0.000) 0.000 4.954 ( 0.000 0.000 0.000) 0.000 4.974 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.314 ( 0.000 0.000 0.000) 0.000 5.325 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.570 ( 0.000 0.000 0.000) 0.000 5.684 ( 0.000 0.000 0.000) 0.000 5.900 ( 0.000 0.000 0.000) 0.000 6.135 ( 0.000 0.000 0.000) 0.000 6.475 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.658 ( 0.000 0.000 0.000) 0.000 6.814 ( 0.000 0.000 0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 7.049 ( 0.000 0.000 0.000) 0.000 7.186 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 12.389 0.000 0.000) 12.389 0.328 ( 16.549 0.000 0.000) 16.549 0.412 ( 20.412 0.000 0.000) 20.412 0.701 ( 0.031 0.000 0.000) 0.031 0.757 ( 2.129 0.000 0.000) 2.129 0.863 ( 2.493 0.000 0.000) 2.493 0.866 ( -1.281 0.000 0.000) 1.281 0.947 ( -1.234 0.000 0.000) 1.234 0.950 ( 0.472 0.000 0.000) 0.472 1.064 ( 0.598 0.000 0.000) 0.598 1.096 ( 1.417 0.000 0.000) 1.417 1.114 ( -2.780 0.000 0.000) 2.780 1.139 ( -3.876 0.000 0.000) 3.876 1.486 ( 4.272 0.000 0.000) 4.272 1.552 ( 1.349 0.000 0.000) 1.349 1.635 ( 2.050 0.000 0.000) 2.050 1.647 ( 0.540 0.000 0.000) 0.540 1.656 ( -2.658 0.000 0.000) 2.658 1.658 ( -2.855 0.000 0.000) 2.855 1.659 ( -2.623 0.000 0.000) 2.623 1.739 ( 2.304 0.000 0.000) 2.304 1.814 ( -0.485 0.000 0.000) 0.485 2.519 ( 2.228 0.000 0.000) 2.228 2.590 ( -7.205 0.000 0.000) 7.205 2.729 ( -9.191 0.000 0.000) 9.191 2.749 ( 2.456 0.000 0.000) 2.456 2.780 ( -2.539 0.000 0.000) 2.539 2.798 ( 2.703 0.000 0.000) 2.703 3.045 ( 3.879 0.000 0.000) 3.879 3.074 ( -2.110 0.000 0.000) 2.110 3.089 ( -2.970 0.000 0.000) 2.970 3.124 ( -0.444 0.000 0.000) 0.444 3.378 ( 11.067 0.000 0.000) 11.067 3.585 ( 0.407 0.000 0.000) 0.407 3.594 ( 1.847 0.000 0.000) 1.847 3.821 ( -4.439 0.000 0.000) 4.439 3.853 ( -3.663 0.000 0.000) 3.663 3.914 ( -0.126 0.000 0.000) 0.126 4.123 ( 0.126 0.000 0.000) 0.126 4.139 ( -1.082 0.000 0.000) 1.082 4.628 ( -1.476 0.000 0.000) 1.476 4.837 ( 8.873 0.000 0.000) 8.873 4.995 ( -7.326 0.000 0.000) 7.326 5.014 ( 5.891 0.000 0.000) 5.891 5.032 ( 5.622 0.000 0.000) 5.622 5.202 ( 2.073 0.000 0.000) 2.073 5.323 ( 0.036 0.000 0.000) 0.036 5.541 ( -2.853 0.000 0.000) 2.853 5.542 ( -2.946 0.000 0.000) 2.946 5.649 ( -3.585 0.000 0.000) 3.585 5.964 ( 5.997 0.000 0.000) 5.997 6.152 ( 1.793 0.000 0.000) 1.793 6.291 ( -1.034 0.000 0.000) 1.034 6.465 ( -0.849 0.000 0.000) 0.849 6.472 ( -2.789 0.000 0.000) 2.789 6.629 ( -3.424 0.000 0.000) 3.424 6.834 ( 1.942 0.000 0.000) 1.942 6.993 ( -2.577 0.000 0.000) 2.577 7.118 ( 1.362 0.000 0.000) 1.362 7.179 ( -0.742 0.000 0.000) 0.742 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 8.624 0.000 0.000) 8.624 0.608 ( 12.791 0.000 0.000) 12.791 0.644 ( -2.504 0.000 0.000) 2.504 0.742 ( 10.595 0.000 0.000) 10.595 0.809 ( 3.126 0.000 0.000) 3.126 0.847 ( 0.077 0.000 0.000) 0.077 0.884 ( -1.508 0.000 0.000) 1.508 0.913 ( -2.099 0.000 0.000) 2.099 1.021 ( -2.640 0.000 0.000) 2.640 1.045 ( -5.610 0.000 0.000) 5.610 1.077 ( 9.101 0.000 0.000) 9.101 1.100 ( 3.193 0.000 0.000) 3.193 1.131 ( 1.990 0.000 0.000) 1.990 1.528 ( -6.736 0.000 0.000) 6.736 1.555 ( 2.964 0.000 0.000) 2.964 1.590 ( -3.762 0.000 0.000) 3.762 1.592 ( -3.666 0.000 0.000) 3.666 1.636 ( 1.247 0.000 0.000) 1.247 1.674 ( 1.198 0.000 0.000) 1.198 1.695 ( 3.568 0.000 0.000) 3.568 1.781 ( 2.918 0.000 0.000) 2.918 1.803 ( -0.208 0.000 0.000) 0.208 2.442 ( -6.898 0.000 0.000) 6.898 2.496 ( -6.924 0.000 0.000) 6.924 2.627 ( 1.235 0.000 0.000) 1.235 2.734 ( -2.556 0.000 0.000) 2.556 2.815 ( 4.324 0.000 0.000) 4.324 2.867 ( 4.348 0.000 0.000) 4.348 3.004 ( -4.876 0.000 0.000) 4.876 3.029 ( -3.508 0.000 0.000) 3.508 3.102 ( 1.917 0.000 0.000) 1.917 3.121 ( 0.064 0.000 0.000) 0.064 3.592 ( 10.936 0.000 0.000) 10.936 3.600 ( 1.341 0.000 0.000) 1.341 3.638 ( 2.650 0.000 0.000) 2.650 3.726 ( -4.982 0.000 0.000) 4.982 3.774 ( -4.298 0.000 0.000) 4.298 3.885 ( -3.554 0.000 0.000) 3.554 4.122 ( -0.537 0.000 0.000) 0.537 4.124 ( -0.089 0.000 0.000) 0.089 4.637 ( 2.414 0.000 0.000) 2.414 4.847 ( -7.840 0.000 0.000) 7.840 5.009 ( 8.794 0.000 0.000) 8.794 5.151 ( 7.834 0.000 0.000) 7.834 5.162 ( 7.491 0.000 0.000) 7.491 5.218 ( -1.141 0.000 0.000) 1.141 5.346 ( 3.072 0.000 0.000) 3.072 5.462 ( -5.252 0.000 0.000) 5.252 5.464 ( -5.114 0.000 0.000) 5.114 5.556 ( -5.986 0.000 0.000) 5.986 6.093 ( 6.941 0.000 0.000) 6.941 6.202 ( 3.548 0.000 0.000) 3.548 6.260 ( -2.213 0.000 0.000) 2.213 6.399 ( -4.968 0.000 0.000) 4.968 6.454 ( -0.020 0.000 0.000) 0.020 6.543 ( -4.867 0.000 0.000) 4.867 6.878 ( 2.497 0.000 0.000) 2.497 6.954 ( -1.658 0.000 0.000) 1.658 7.135 ( 0.613 0.000 0.000) 0.613 7.162 ( -0.939 0.000 0.000) 0.939 ======================= Grid point 3 (4/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -4.533 0.000 0.000) 4.533 0.571 ( 4.533 0.000 0.000) 4.533 0.799 ( -7.299 0.000 0.000) 7.299 0.799 ( 7.299 0.000 0.000) 7.299 0.867 ( -2.898 0.000 0.000) 2.898 0.867 ( 2.898 0.000 0.000) 2.898 0.870 ( -0.673 0.000 0.000) 0.673 0.870 ( 0.673 0.000 0.000) 0.673 0.955 ( -1.234 0.000 0.000) 1.234 0.955 ( 1.234 0.000 0.000) 1.234 1.149 ( -0.887 0.000 0.000) 0.887 1.149 ( 0.887 0.000 0.000) 0.887 1.330 ( -13.448 0.000 0.000) 13.448 1.330 ( 13.448 0.000 0.000) 13.448 1.548 ( -0.128 0.000 0.000) 0.128 1.548 ( 0.128 0.000 0.000) 0.128 1.612 ( -2.968 0.000 0.000) 2.968 1.612 ( 2.968 0.000 0.000) 2.968 1.711 ( -1.820 0.000 0.000) 1.820 1.711 ( 1.820 0.000 0.000) 1.820 1.819 ( -0.296 0.000 0.000) 0.296 1.819 ( 0.296 0.000 0.000) 0.296 2.388 ( -2.108 0.000 0.000) 2.108 2.388 ( 2.108 0.000 0.000) 2.108 2.680 ( -3.147 0.000 0.000) 3.147 2.680 ( 3.147 0.000 0.000) 3.147 2.906 ( -5.211 0.000 0.000) 5.211 2.906 ( 5.211 0.000 0.000) 5.211 2.953 ( -4.479 0.000 0.000) 4.479 2.953 ( 4.479 0.000 0.000) 4.479 3.121 ( -0.286 0.000 0.000) 0.286 3.121 ( 0.286 0.000 0.000) 0.286 3.641 ( -3.011 0.000 0.000) 3.011 3.641 ( 3.011 0.000 0.000) 3.011 3.701 ( -3.243 0.000 0.000) 3.243 3.701 ( 3.243 0.000 0.000) 3.243 3.774 ( -8.026 0.000 0.000) 8.026 3.774 ( 8.026 0.000 0.000) 8.026 4.120 ( -0.217 0.000 0.000) 0.217 4.120 ( 0.217 0.000 0.000) 0.217 4.716 ( -5.762 0.000 0.000) 5.762 4.716 ( 5.762 0.000 0.000) 5.762 5.150 ( -5.789 0.000 0.000) 5.789 5.150 ( 5.789 0.000 0.000) 5.789 5.262 ( -0.561 0.000 0.000) 0.561 5.262 ( 0.561 0.000 0.000) 0.561 5.383 ( -0.310 0.000 0.000) 0.310 5.383 ( 0.310 0.000 0.000) 0.310 5.438 ( -6.112 0.000 0.000) 6.112 5.438 ( 6.112 0.000 0.000) 6.112 6.202 ( -4.251 0.000 0.000) 4.251 6.202 ( 4.251 0.000 0.000) 4.251 6.291 ( -5.860 0.000 0.000) 5.860 6.291 ( 5.860 0.000 0.000) 5.860 6.473 ( -2.306 0.000 0.000) 2.306 6.473 ( 2.306 0.000 0.000) 2.306 6.921 ( -1.982 0.000 0.000) 1.982 6.921 ( 1.982 0.000 0.000) 1.982 7.146 ( -0.671 0.000 0.000) 0.671 7.146 ( 0.671 0.000 0.000) 0.671 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( 0.000 13.570 0.000) 13.570 0.302 ( 0.000 15.004 0.000) 15.004 0.530 ( 0.000 23.786 0.000) 23.786 0.706 ( 0.000 1.816 0.000) 1.816 0.782 ( 0.000 3.880 0.000) 3.880 0.891 ( 0.000 4.341 0.000) 4.341 0.923 ( 0.000 4.322 0.000) 4.322 0.971 ( 0.000 1.309 0.000) 1.309 1.006 ( 0.000 4.496 0.000) 4.496 1.102 ( 0.000 0.776 0.000) 0.776 1.125 ( 0.000 3.627 0.000) 3.627 1.174 ( 0.000 1.922 0.000) 1.922 1.248 ( 0.000 9.982 0.000) 9.982 1.274 ( 0.000 -0.349 0.000) 0.349 1.542 ( 0.000 -0.264 0.000) 0.264 1.602 ( 0.000 0.223 0.000) 0.223 1.615 ( 0.000 -2.875 0.000) 2.875 1.663 ( 0.000 -1.451 0.000) 1.451 1.700 ( 0.000 4.787 0.000) 4.787 1.821 ( 0.000 10.950 0.000) 10.950 1.823 ( 0.000 0.649 0.000) 0.649 1.836 ( 0.000 12.564 0.000) 12.564 2.493 ( 0.000 -0.116 0.000) 0.116 2.631 ( 0.000 -2.928 0.000) 2.928 2.702 ( 0.000 -4.676 0.000) 4.676 2.781 ( 0.000 -3.493 0.000) 3.493 2.849 ( 0.000 0.728 0.000) 0.728 2.866 ( 0.000 5.263 0.000) 5.263 2.961 ( 0.000 -2.445 0.000) 2.445 3.136 ( 0.000 3.852 0.000) 3.852 3.149 ( 0.000 2.609 0.000) 2.609 3.171 ( 0.000 -4.020 0.000) 4.020 3.404 ( 0.000 5.007 0.000) 5.007 3.537 ( 0.000 3.209 0.000) 3.209 3.595 ( 0.000 0.855 0.000) 0.855 3.791 ( 0.000 -3.423 0.000) 3.423 3.823 ( 0.000 13.161 0.000) 13.161 3.932 ( 0.000 2.997 0.000) 2.997 4.051 ( 0.000 8.978 0.000) 8.978 4.206 ( 0.000 5.660 0.000) 5.660 4.615 ( 0.000 6.019 0.000) 6.019 4.690 ( 0.000 -16.026 0.000) 16.026 4.701 ( 0.000 0.501 0.000) 0.501 4.968 ( 0.000 -9.683 0.000) 9.683 5.259 ( 0.000 -4.896 0.000) 4.896 5.270 ( 0.000 -4.997 0.000) 4.997 5.402 ( 0.000 11.419 0.000) 11.419 5.648 ( 0.000 -3.564 0.000) 3.564 5.652 ( 0.000 7.319 0.000) 7.319 5.680 ( 0.000 8.921 0.000) 8.921 5.924 ( 0.000 3.937 0.000) 3.937 6.138 ( 0.000 0.379 0.000) 0.379 6.415 ( 0.000 1.204 0.000) 1.204 6.461 ( 0.000 -1.372 0.000) 1.372 6.491 ( 0.000 -0.623 0.000) 0.623 6.617 ( 0.000 -4.155 0.000) 4.155 6.818 ( 0.000 0.370 0.000) 0.370 7.011 ( 0.000 -3.346 0.000) 3.346 7.012 ( 0.000 -1.918 0.000) 1.918 7.164 ( 0.000 -2.131 0.000) 2.131 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.223 ( 5.196 7.912 0.000) 9.466 0.354 ( 7.593 9.197 0.000) 11.926 0.673 ( 2.334 6.024 0.000) 6.460 0.757 ( 7.945 10.099 0.000) 12.850 0.806 ( 1.917 3.987 0.000) 4.424 0.891 ( -2.071 3.196 0.000) 3.808 0.909 ( 0.540 3.084 0.000) 3.130 0.978 ( 3.228 3.993 0.000) 5.134 0.993 ( -1.386 4.268 0.000) 4.487 1.094 ( -1.576 -0.138 0.000) 1.582 1.109 ( -2.137 0.800 0.000) 2.281 1.166 ( -0.170 5.406 0.000) 5.409 1.218 ( 1.370 10.033 0.000) 10.126 1.397 ( 5.467 -3.060 0.000) 6.266 1.543 ( -0.708 -0.821 0.000) 1.084 1.606 ( 0.869 -0.949 0.000) 1.287 1.619 ( -0.542 -3.228 0.000) 3.274 1.640 ( -0.279 0.751 0.000) 0.801 1.744 ( 3.256 4.138 0.000) 5.266 1.797 ( -2.045 3.998 0.000) 4.491 1.811 ( -0.853 11.078 0.000) 11.111 1.846 ( 0.477 9.918 0.000) 9.930 2.510 ( 1.224 -0.983 0.000) 1.569 2.564 ( -6.231 -2.129 0.000) 6.585 2.685 ( -2.835 -2.049 0.000) 3.498 2.757 ( -1.728 -1.994 0.000) 2.639 2.807 ( -0.237 1.569 0.000) 1.587 2.854 ( -0.839 5.775 0.000) 5.835 3.001 ( 2.660 -3.079 0.000) 4.069 3.118 ( -1.558 3.495 0.000) 3.826 3.122 ( -2.704 2.491 0.000) 3.677 3.137 ( -1.554 -0.627 0.000) 1.676 3.384 ( 5.771 3.489 0.000) 6.743 3.612 ( 1.790 0.923 0.000) 2.014 3.709 ( 3.412 5.262 0.000) 6.272 3.812 ( 1.766 -1.254 0.000) 2.166 3.860 ( 0.246 6.690 0.000) 6.695 3.993 ( -5.672 7.259 0.000) 9.212 4.089 ( 13.480 -2.854 0.000) 13.779 4.200 ( -0.561 6.336 0.000) 6.361 4.604 ( -0.824 1.305 0.000) 1.543 4.654 ( -1.649 -0.265 0.000) 1.670 4.683 ( -0.716 -15.848 0.000) 15.864 4.994 ( 1.937 -10.194 0.000) 10.377 5.245 ( -2.006 -2.655 0.000) 3.328 5.308 ( 5.062 4.648 0.000) 6.872 5.407 ( 0.829 10.098 0.000) 10.132 5.547 ( -6.600 -1.690 0.000) 6.813 5.668 ( -1.121 9.726 0.000) 9.790 5.695 ( 0.570 5.815 0.000) 5.843 5.971 ( 4.313 1.593 0.000) 4.598 6.156 ( 1.882 0.816 0.000) 2.051 6.302 ( -6.787 2.031 0.000) 7.085 6.452 ( -0.759 -1.236 0.000) 1.451 6.461 ( -2.606 -1.065 0.000) 2.815 6.586 ( -3.156 -3.982 0.000) 5.081 6.833 ( 1.504 -0.092 0.000) 1.507 6.967 ( -2.029 -2.305 0.000) 3.071 7.079 ( 2.770 -3.081 0.000) 4.143 7.158 ( -0.620 -2.008 0.000) 2.101 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( 16.706 -5.795 0.000) 17.683 0.499 ( 6.745 4.876 0.000) 8.322 0.658 ( -2.694 1.909 0.000) 3.301 0.819 ( 1.745 3.152 0.000) 3.603 0.852 ( -1.081 0.947 0.000) 1.437 0.882 ( 4.450 5.512 0.000) 7.084 0.901 ( -2.674 1.136 0.000) 2.905 0.955 ( -2.423 3.633 0.000) 4.367 1.029 ( -4.388 0.413 0.000) 4.407 1.047 ( -3.932 0.842 0.000) 4.021 1.107 ( 6.299 4.809 0.000) 7.925 1.183 ( 1.595 6.386 0.000) 6.583 1.298 ( 6.630 14.178 0.000) 15.652 1.462 ( 2.278 -3.607 0.000) 4.267 1.475 ( -5.317 -2.000 0.000) 5.681 1.597 ( -2.694 -0.461 0.000) 2.734 1.640 ( 2.227 -1.736 0.000) 2.824 1.665 ( 2.808 0.656 0.000) 2.883 1.757 ( -1.953 2.769 0.000) 3.388 1.764 ( -2.704 3.425 0.000) 4.364 1.835 ( 4.138 11.858 0.000) 12.560 1.860 ( 1.308 11.309 0.000) 11.385 2.443 ( -5.328 0.445 0.000) 5.346 2.487 ( -4.561 -0.692 0.000) 4.613 2.642 ( 0.512 1.886 0.000) 1.955 2.723 ( -2.054 -0.800 0.000) 2.204 2.853 ( 4.090 -0.781 0.000) 4.164 2.874 ( 2.864 4.365 0.000) 5.221 3.006 ( -2.592 -0.724 0.000) 2.691 3.050 ( -4.708 1.857 0.000) 5.061 3.109 ( 0.875 1.098 0.000) 1.404 3.130 ( 0.087 0.397 0.000) 0.406 3.526 ( 8.333 0.321 0.000) 8.339 3.656 ( 2.637 1.074 0.000) 2.847 3.735 ( -0.014 3.821 0.000) 3.821 3.829 ( -2.531 9.223 0.000) 9.564 3.851 ( -0.492 9.931 0.000) 9.943 3.871 ( -4.510 -1.259 0.000) 4.682 4.193 ( -0.001 7.379 0.000) 7.379 4.221 ( 1.017 6.745 0.000) 6.822 4.595 ( 0.537 -3.267 0.000) 3.311 4.661 ( -1.699 -12.854 0.000) 12.966 4.728 ( 8.324 -11.865 0.000) 14.494 4.997 ( -2.516 -12.871 0.000) 13.115 5.226 ( 0.735 -1.366 0.000) 1.551 5.400 ( -3.465 1.339 0.000) 3.715 5.435 ( 2.448 6.199 0.000) 6.664 5.452 ( 3.995 10.273 0.000) 11.023 5.637 ( -2.223 10.655 0.000) 10.884 5.671 ( -2.945 8.375 0.000) 8.878 6.060 ( 4.671 -2.515 0.000) 5.305 6.208 ( -3.841 -3.203 0.000) 5.001 6.210 ( 3.894 1.485 0.000) 4.167 6.394 ( -4.492 -0.453 0.000) 4.515 6.441 ( -0.148 -1.220 0.000) 1.229 6.512 ( -4.024 -2.860 0.000) 4.937 6.868 ( 2.014 -1.013 0.000) 2.254 6.933 ( -1.550 -1.979 0.000) 2.514 7.113 ( 1.108 -2.092 0.000) 2.367 7.144 ( -0.813 -1.750 0.000) 1.930 ======================= Grid point 10 (8/56) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -3.763 2.821 0.000) 4.703 0.595 ( 3.763 2.821 0.000) 4.703 0.760 ( -11.259 -3.835 0.000) 11.894 0.760 ( 11.259 -3.835 0.000) 11.894 0.859 ( -1.446 1.354 0.000) 1.980 0.859 ( 1.446 1.354 0.000) 1.980 0.933 ( -0.993 3.672 0.000) 3.804 0.933 ( 0.993 3.672 0.000) 3.804 0.976 ( -2.565 2.046 0.000) 3.281 0.976 ( 2.565 2.046 0.000) 3.281 1.186 ( -2.110 3.441 0.000) 4.037 1.186 ( 2.110 3.441 0.000) 4.037 1.396 ( -3.096 6.026 0.000) 6.775 1.396 ( 3.096 6.026 0.000) 6.775 1.523 ( -4.511 0.041 0.000) 4.511 1.523 ( 4.511 0.041 0.000) 4.511 1.693 ( -3.772 2.092 0.000) 4.313 1.693 ( 3.772 2.092 0.000) 4.313 1.719 ( -2.397 0.353 0.000) 2.423 1.719 ( 2.397 0.353 0.000) 2.423 1.883 ( -0.073 11.068 0.000) 11.068 1.883 ( 0.073 11.068 0.000) 11.068 2.406 ( -1.991 1.825 0.000) 2.700 2.406 ( 1.991 1.825 0.000) 2.700 2.679 ( -2.464 0.328 0.000) 2.486 2.679 ( 2.464 0.328 0.000) 2.486 2.934 ( -4.290 0.675 0.000) 4.343 2.934 ( 4.290 0.675 0.000) 4.343 2.954 ( -5.126 1.351 0.000) 5.301 2.954 ( 5.126 1.351 0.000) 5.301 3.126 ( -0.578 0.545 0.000) 0.794 3.126 ( 0.578 0.545 0.000) 0.794 3.679 ( -5.729 1.634 0.000) 5.958 3.679 ( 5.729 1.634 0.000) 5.958 3.719 ( -0.496 2.728 0.000) 2.773 3.719 ( 0.496 2.728 0.000) 2.773 3.853 ( -0.465 7.518 0.000) 7.533 3.853 ( 0.465 7.518 0.000) 7.533 4.206 ( -1.286 8.313 0.000) 8.412 4.206 ( 1.286 8.313 0.000) 8.412 4.623 ( -2.063 -7.533 0.000) 7.811 4.623 ( 2.063 -7.533 0.000) 7.811 4.894 ( -7.959 -14.511 0.000) 16.550 4.894 ( 7.959 -14.511 0.000) 16.550 5.285 ( -5.285 -2.817 0.000) 5.989 5.285 ( 5.285 -2.817 0.000) 5.989 5.511 ( -0.703 12.186 0.000) 12.206 5.511 ( 0.703 12.186 0.000) 12.206 5.610 ( -1.519 9.300 0.000) 9.423 5.610 ( 1.519 9.300 0.000) 9.423 6.139 ( -3.727 -4.596 0.000) 5.917 6.139 ( 3.727 -4.596 0.000) 5.917 6.299 ( -5.266 0.839 0.000) 5.333 6.299 ( 5.266 0.839 0.000) 5.333 6.455 ( -1.837 -1.719 0.000) 2.516 6.455 ( 1.837 -1.719 0.000) 2.516 6.904 ( -1.721 -1.725 0.000) 2.437 6.904 ( 1.721 -1.725 0.000) 2.437 7.129 ( -0.753 -1.662 0.000) 1.825 7.129 ( 0.753 -1.662 0.000) 1.825 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.00 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( 0.000 12.392 0.000) 12.392 0.569 ( 0.000 11.726 0.000) 11.726 0.739 ( 0.000 2.479 0.000) 2.479 0.858 ( 0.000 3.742 0.000) 3.742 0.874 ( 0.000 9.134 0.000) 9.134 0.962 ( 0.000 2.580 0.000) 2.580 1.028 ( 0.000 5.600 0.000) 5.600 1.064 ( 0.000 9.174 0.000) 9.174 1.115 ( 0.000 6.071 0.000) 6.071 1.116 ( 0.000 -1.675 0.000) 1.675 1.123 ( 0.000 1.290 0.000) 1.290 1.269 ( 0.000 2.790 0.000) 2.790 1.305 ( 0.000 3.677 0.000) 3.677 1.497 ( 0.000 12.869 0.000) 12.869 1.532 ( 0.000 -0.797 0.000) 0.797 1.545 ( 0.000 -2.189 0.000) 2.189 1.640 ( 0.000 -0.396 0.000) 0.396 1.645 ( 0.000 4.443 0.000) 4.443 1.866 ( 0.000 5.197 0.000) 5.197 1.882 ( 0.000 12.315 0.000) 12.315 2.094 ( 0.000 15.938 0.000) 15.938 2.123 ( 0.000 15.809 0.000) 15.809 2.482 ( 0.000 -0.811 0.000) 0.811 2.572 ( 0.000 -2.284 0.000) 2.284 2.628 ( 0.000 -2.247 0.000) 2.247 2.704 ( 0.000 -3.896 0.000) 3.896 2.879 ( 0.000 2.249 0.000) 2.249 2.913 ( 0.000 -2.245 0.000) 2.245 3.004 ( 0.000 8.653 0.000) 8.653 3.134 ( 0.000 0.653 0.000) 0.653 3.208 ( 0.000 3.145 0.000) 3.145 3.220 ( 0.000 4.272 0.000) 4.272 3.520 ( 0.000 6.517 0.000) 6.517 3.569 ( 0.000 -3.881 0.000) 3.881 3.589 ( 0.000 2.521 0.000) 2.521 3.734 ( 0.000 -2.956 0.000) 2.956 3.973 ( 0.000 1.219 0.000) 1.219 4.138 ( 0.000 17.303 0.000) 17.303 4.190 ( 0.000 3.142 0.000) 3.142 4.301 ( 0.000 -3.413 0.000) 3.413 4.468 ( 0.000 0.355 0.000) 0.355 4.713 ( 0.000 0.697 0.000) 0.697 4.796 ( 0.000 -6.105 0.000) 6.105 4.800 ( 0.000 11.849 0.000) 11.849 5.142 ( 0.000 -6.622 0.000) 6.622 5.152 ( 0.000 -6.037 0.000) 6.037 5.480 ( 0.000 -2.157 0.000) 2.157 5.552 ( 0.000 -5.936 0.000) 5.936 5.820 ( 0.000 9.235 0.000) 9.235 5.858 ( 0.000 8.607 0.000) 8.607 6.095 ( 0.000 12.014 0.000) 12.014 6.155 ( 0.000 1.564 0.000) 1.564 6.416 ( 0.000 -1.611 0.000) 1.611 6.425 ( 0.000 -2.187 0.000) 2.187 6.504 ( 0.000 -6.868 0.000) 6.868 6.505 ( 0.000 2.350 0.000) 2.350 6.830 ( 0.000 0.970 0.000) 0.970 6.944 ( 0.000 -3.011 0.000) 3.011 6.960 ( 0.000 -3.283 0.000) 3.283 7.109 ( 0.000 -3.387 0.000) 3.387 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.17 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -5.670 14.271 0.000) 15.356 0.559 ( 3.408 10.907 0.000) 11.427 0.734 ( -0.383 2.693 0.000) 2.720 0.881 ( 0.603 3.804 0.000) 3.851 0.903 ( 2.499 4.027 0.000) 4.739 0.958 ( -0.876 1.642 0.000) 1.861 0.972 ( -4.762 4.267 0.000) 6.394 1.076 ( -2.792 1.886 0.000) 3.369 1.091 ( -0.223 2.730 0.000) 2.739 1.124 ( -0.420 3.631 0.000) 3.655 1.146 ( 4.664 7.950 0.000) 9.217 1.267 ( -0.147 2.125 0.000) 2.130 1.333 ( 3.256 2.060 0.000) 3.853 1.509 ( -1.693 -1.685 0.000) 2.389 1.525 ( 2.606 12.455 0.000) 12.724 1.583 ( 2.407 0.029 0.000) 2.408 1.639 ( -0.347 4.301 0.000) 4.314 1.646 ( 0.641 0.255 0.000) 0.690 1.839 ( -2.488 4.262 0.000) 4.935 1.879 ( -0.774 9.289 0.000) 9.321 2.104 ( 1.537 17.297 0.000) 17.365 2.140 ( 1.574 16.705 0.000) 16.779 2.488 ( 0.323 -0.640 0.000) 0.717 2.535 ( -3.186 -0.082 0.000) 3.187 2.655 ( 2.520 -0.961 0.000) 2.697 2.714 ( 0.600 -2.204 0.000) 2.284 2.857 ( -1.931 3.478 0.000) 3.978 2.940 ( 2.426 -2.951 0.000) 3.820 2.982 ( -1.657 7.452 0.000) 7.634 3.118 ( -0.670 -0.151 0.000) 0.687 3.166 ( -4.007 1.662 0.000) 4.338 3.190 ( -2.908 3.324 0.000) 4.417 3.494 ( 2.138 6.589 0.000) 6.927 3.600 ( 2.960 -2.317 0.000) 3.759 3.740 ( 6.782 0.682 0.000) 6.816 3.769 ( 3.094 -3.180 0.000) 4.437 4.012 ( 4.899 -0.156 0.000) 4.901 4.134 ( -4.949 5.306 0.000) 7.255 4.154 ( 1.901 14.673 0.000) 14.796 4.319 ( 1.284 -2.183 0.000) 2.533 4.465 ( -0.140 0.036 0.000) 0.144 4.603 ( -6.525 -1.023 0.000) 6.605 4.805 ( 0.390 -6.745 0.000) 6.757 4.813 ( -2.131 13.244 0.000) 13.414 5.153 ( 0.158 -5.485 0.000) 5.488 5.264 ( 11.077 -6.985 0.000) 13.096 5.475 ( -6.750 -4.669 0.000) 8.207 5.487 ( 1.183 -2.100 0.000) 2.410 5.844 ( 1.088 8.494 0.000) 8.564 5.867 ( 0.059 9.939 0.000) 9.940 6.050 ( -1.857 5.185 0.000) 5.508 6.214 ( 3.824 5.902 0.000) 7.032 6.358 ( -7.025 2.511 0.000) 7.461 6.420 ( -0.474 -1.955 0.000) 2.011 6.429 ( -2.827 -2.695 0.000) 3.906 6.501 ( -2.107 -3.065 0.000) 3.719 6.833 ( 0.329 0.223 0.000) 0.397 6.912 ( -1.678 -3.129 0.000) 3.551 7.015 ( 3.260 -3.239 0.000) 4.596 7.106 ( -0.299 -3.179 0.000) 3.193 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.33 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 7.061 6.186 0.000) 9.387 0.632 ( 3.586 8.122 0.000) 8.879 0.719 ( -1.470 3.911 0.000) 4.178 0.876 ( 0.242 2.829 0.000) 2.840 0.876 ( -5.947 0.421 0.000) 5.962 0.917 ( -2.897 1.170 0.000) 3.124 0.970 ( 3.744 3.258 0.000) 4.963 1.016 ( -3.265 1.816 0.000) 3.737 1.050 ( -3.064 2.418 0.000) 3.904 1.101 ( -1.938 4.938 0.000) 5.304 1.234 ( 3.118 6.545 0.000) 7.250 1.265 ( 0.042 0.942 0.000) 0.943 1.410 ( 3.741 -1.250 0.000) 3.944 1.477 ( -1.289 1.949 0.000) 2.336 1.581 ( 2.404 10.878 0.000) 11.140 1.603 ( -0.460 1.340 0.000) 1.417 1.649 ( 2.072 3.534 0.000) 4.097 1.672 ( 2.037 0.335 0.000) 2.064 1.788 ( -2.476 3.657 0.000) 4.417 1.841 ( -3.157 5.800 0.000) 6.604 2.159 ( 3.677 18.630 0.000) 18.989 2.176 ( 2.117 18.218 0.000) 18.340 2.477 ( -2.531 3.357 0.000) 4.205 2.482 ( -1.087 0.824 0.000) 1.364 2.699 ( 1.354 3.200 0.000) 3.475 2.717 ( -0.212 0.522 0.000) 0.563 2.843 ( 1.583 0.631 0.000) 1.704 2.965 ( 0.307 4.662 0.000) 4.672 2.971 ( -0.382 -2.474 0.000) 2.503 3.077 ( -4.985 0.520 0.000) 5.012 3.124 ( 0.783 -0.805 0.000) 1.123 3.136 ( -1.826 0.898 0.000) 2.034 3.583 ( 6.529 4.432 0.000) 7.891 3.666 ( 3.643 -0.097 0.000) 3.644 3.779 ( -1.081 1.541 0.000) 1.883 3.810 ( -0.437 -3.802 0.000) 3.828 4.048 ( -2.690 10.547 0.000) 10.885 4.085 ( 0.366 10.179 0.000) 10.186 4.243 ( 6.959 -1.228 0.000) 7.066 4.337 ( 0.526 0.359 0.000) 0.637 4.472 ( 1.075 -2.230 0.000) 2.475 4.519 ( -2.199 -4.817 0.000) 5.295 4.745 ( -3.566 11.996 0.000) 12.515 4.786 ( -2.604 -5.402 0.000) 5.997 5.166 ( 1.608 -4.216 0.000) 4.512 5.335 ( -6.979 -4.202 0.000) 8.146 5.485 ( 10.650 -5.151 0.000) 11.830 5.543 ( 4.791 -3.215 0.000) 5.770 5.820 ( -3.829 7.762 0.000) 8.655 5.825 ( -4.347 9.795 0.000) 10.716 6.067 ( 3.307 3.528 0.000) 4.836 6.230 ( -5.429 5.280 0.000) 7.573 6.278 ( 2.931 5.529 0.000) 6.258 6.381 ( -2.812 -1.182 0.000) 3.050 6.410 ( -0.342 -1.763 0.000) 1.796 6.451 ( -2.639 -2.613 0.000) 3.714 6.843 ( 0.706 -1.355 0.000) 1.528 6.883 ( -1.402 -3.044 0.000) 3.352 7.063 ( 1.791 -2.814 0.000) 3.335 7.098 ( -0.484 -2.765 0.000) 2.807 ======================= Grid point 17 (12/56) ======================= q-point: (-0.50 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -2.342 2.756 0.000) 3.617 0.675 ( 2.342 2.756 0.000) 3.617 0.701 ( -8.010 1.213 0.000) 8.101 0.701 ( 8.010 1.213 0.000) 8.101 0.894 ( -0.848 1.941 0.000) 2.118 0.894 ( 0.848 1.941 0.000) 2.118 0.984 ( -0.859 1.593 0.000) 1.810 0.984 ( 0.859 1.593 0.000) 1.810 1.052 ( -3.035 5.621 0.000) 6.388 1.052 ( 3.035 5.621 0.000) 6.388 1.264 ( -0.490 3.275 0.000) 3.311 1.264 ( 0.490 3.275 0.000) 3.311 1.458 ( -1.374 0.785 0.000) 1.582 1.458 ( 1.374 0.785 0.000) 1.582 1.593 ( -0.028 5.090 0.000) 5.090 1.593 ( 0.028 5.090 0.000) 5.090 1.698 ( -0.435 -0.183 0.000) 0.472 1.698 ( 0.435 -0.183 0.000) 0.472 1.777 ( -2.422 6.720 0.000) 7.143 1.777 ( 2.422 6.720 0.000) 7.143 2.203 ( -0.161 18.778 0.000) 18.779 2.203 ( 0.161 18.778 0.000) 18.779 2.457 ( -0.717 3.533 0.000) 3.605 2.457 ( 0.717 3.533 0.000) 3.605 2.710 ( -0.404 3.162 0.000) 3.187 2.710 ( 0.404 3.162 0.000) 3.187 2.913 ( -4.664 -1.819 0.000) 5.006 2.913 ( 4.664 -1.819 0.000) 5.006 2.998 ( -3.076 1.925 0.000) 3.629 2.998 ( 3.076 1.925 0.000) 3.629 3.130 ( -0.258 -0.588 0.000) 0.642 3.130 ( 0.258 -0.588 0.000) 0.642 3.709 ( -3.662 1.688 0.000) 4.033 3.709 ( 3.662 1.688 0.000) 4.033 3.747 ( -0.451 -0.023 0.000) 0.452 3.747 ( 0.451 -0.023 0.000) 0.452 4.056 ( -2.286 11.796 0.000) 12.015 4.056 ( 2.286 11.796 0.000) 12.015 4.330 ( -1.854 -0.475 0.000) 1.914 4.330 ( 1.854 -0.475 0.000) 1.914 4.498 ( -1.134 -5.613 0.000) 5.726 4.498 ( 1.134 -5.613 0.000) 5.726 4.728 ( -2.172 2.724 0.000) 3.484 4.728 ( 2.172 2.724 0.000) 3.484 5.223 ( -4.565 -3.366 0.000) 5.672 5.223 ( 4.565 -3.366 0.000) 5.672 5.620 ( -0.596 -8.222 0.000) 8.243 5.620 ( 0.596 -8.222 0.000) 8.243 5.750 ( -0.242 11.498 0.000) 11.501 5.750 ( 0.242 11.498 0.000) 11.501 6.144 ( -4.289 5.472 0.000) 6.953 6.144 ( 4.289 5.472 0.000) 6.953 6.328 ( -2.599 2.275 0.000) 3.454 6.328 ( 2.599 2.275 0.000) 3.454 6.415 ( -1.040 -2.011 0.000) 2.264 6.415 ( 1.040 -2.011 0.000) 2.264 6.860 ( -1.045 -2.589 0.000) 2.792 6.860 ( 1.045 -2.589 0.000) 2.792 7.086 ( -0.841 -2.564 0.000) 2.698 7.086 ( 0.841 -2.564 0.000) 2.698 ======================= Grid point 21 (13/56) ======================= q-point: ( 0.00 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 0.000 9.541 0.000) 9.541 0.747 ( 0.000 6.460 0.000) 6.460 0.785 ( 0.000 2.184 0.000) 2.184 0.932 ( 0.000 3.662 0.000) 3.662 0.986 ( 0.000 4.229 0.000) 4.229 0.992 ( 0.000 0.690 0.000) 0.690 1.078 ( 0.000 -2.591 0.000) 2.591 1.108 ( 0.000 1.734 0.000) 1.734 1.152 ( 0.000 1.972 0.000) 1.972 1.219 ( 0.000 3.985 0.000) 3.985 1.238 ( 0.000 -4.441 0.000) 4.441 1.264 ( 0.000 9.634 0.000) 9.634 1.412 ( 0.000 6.896 0.000) 6.896 1.522 ( 0.000 0.507 0.000) 0.507 1.569 ( 0.000 3.757 0.000) 3.757 1.640 ( 0.000 2.169 0.000) 2.169 1.665 ( 0.000 3.005 0.000) 3.005 1.770 ( 0.000 7.714 0.000) 7.714 2.053 ( 0.000 10.791 0.000) 10.791 2.094 ( 0.000 6.976 0.000) 6.976 2.407 ( 0.000 15.043 0.000) 15.043 2.419 ( 0.000 13.310 0.000) 13.310 2.494 ( 0.000 3.705 0.000) 3.705 2.577 ( 0.000 3.467 0.000) 3.467 2.628 ( 0.000 2.699 0.000) 2.699 2.650 ( 0.000 -0.827 0.000) 0.827 2.873 ( 0.000 -1.859 0.000) 1.859 2.921 ( 0.000 1.731 0.000) 1.731 3.193 ( 0.000 10.214 0.000) 10.214 3.203 ( 0.000 6.097 0.000) 6.097 3.257 ( 0.000 1.333 0.000) 1.333 3.282 ( 0.000 1.087 0.000) 1.087 3.451 ( 0.000 -6.890 0.000) 6.890 3.641 ( 0.000 2.798 0.000) 2.798 3.643 ( 0.000 5.516 0.000) 5.516 3.645 ( 0.000 -6.923 0.000) 6.923 4.005 ( 0.000 2.808 0.000) 2.808 4.144 ( 0.000 -7.008 0.000) 7.008 4.156 ( 0.000 -4.346 0.000) 4.346 4.447 ( 0.000 12.940 0.000) 12.940 4.600 ( 0.000 6.371 0.000) 6.371 4.706 ( 0.000 -5.967 0.000) 5.967 4.725 ( 0.000 0.500 0.000) 0.500 4.914 ( 0.000 -5.726 0.000) 5.726 5.111 ( 0.000 3.540 0.000) 3.540 5.130 ( 0.000 10.163 0.000) 10.163 5.411 ( 0.000 -2.950 0.000) 2.950 5.437 ( 0.000 -5.025 0.000) 5.025 5.997 ( 0.000 8.490 0.000) 8.490 6.004 ( 0.000 6.242 0.000) 6.242 6.205 ( 0.000 3.626 0.000) 3.626 6.318 ( 0.000 9.580 0.000) 9.580 6.370 ( 0.000 -2.656 0.000) 2.656 6.371 ( 0.000 -6.190 0.000) 6.190 6.381 ( 0.000 -1.924 0.000) 1.924 6.559 ( 0.000 2.495 0.000) 2.495 6.855 ( 0.000 1.495 0.000) 1.495 6.892 ( 0.000 -3.294 0.000) 3.294 6.901 ( 0.000 -1.382 0.000) 1.382 7.040 ( 0.000 -3.478 0.000) 3.478 ======================= Grid point 22 (14/56) ======================= q-point: ( 0.17 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -3.124 8.779 0.000) 9.318 0.758 ( 1.609 8.932 0.000) 9.075 0.785 ( 0.111 2.381 0.000) 2.384 0.953 ( 0.812 3.168 0.000) 3.270 0.969 ( -2.801 -0.343 0.000) 2.822 0.973 ( 0.018 3.773 0.000) 3.773 1.019 ( -5.018 -0.480 0.000) 5.040 1.093 ( -2.075 1.333 0.000) 2.466 1.145 ( -0.759 3.574 0.000) 3.654 1.208 ( -0.721 -0.790 0.000) 1.070 1.240 ( 0.312 0.616 0.000) 0.691 1.278 ( 1.242 4.966 0.000) 5.119 1.418 ( 0.925 6.463 0.000) 6.529 1.519 ( 0.226 1.960 0.000) 1.973 1.607 ( 2.716 2.422 0.000) 3.639 1.662 ( 1.920 2.217 0.000) 2.933 1.674 ( 0.893 2.866 0.000) 3.002 1.758 ( -1.186 7.269 0.000) 7.365 2.002 ( -4.209 9.399 0.000) 10.299 2.039 ( -4.746 5.554 0.000) 7.306 2.447 ( 3.473 16.805 0.000) 17.160 2.453 ( 2.685 13.595 0.000) 13.858 2.529 ( 2.913 6.489 0.000) 7.113 2.581 ( 0.300 4.865 0.000) 4.874 2.652 ( 2.813 1.165 0.000) 3.045 2.680 ( 2.956 -0.890 0.000) 3.087 2.890 ( 1.718 -2.101 0.000) 2.714 2.919 ( -0.385 2.206 0.000) 2.239 3.141 ( -4.676 7.855 0.000) 9.141 3.165 ( -2.997 5.978 0.000) 6.687 3.171 ( -6.381 -1.470 0.000) 6.548 3.226 ( -5.315 -0.418 0.000) 5.332 3.537 ( 6.566 -3.396 0.000) 7.392 3.616 ( 1.390 5.489 0.000) 5.662 3.684 ( 3.425 -5.339 0.000) 6.343 3.756 ( 5.629 0.836 0.000) 5.691 4.019 ( 2.192 2.090 0.000) 3.029 4.157 ( 1.353 -4.691 0.000) 4.883 4.176 ( 1.936 -4.150 0.000) 4.580 4.433 ( -1.560 11.001 0.000) 11.111 4.518 ( -5.905 -1.565 0.000) 6.109 4.585 ( -9.214 -0.285 0.000) 9.218 4.796 ( 6.661 2.832 0.000) 7.238 5.078 ( -2.920 0.111 0.000) 2.922 5.081 ( 11.040 -8.873 0.000) 14.164 5.087 ( -3.882 11.488 0.000) 12.126 5.401 ( -3.055 -1.869 0.000) 3.581 5.427 ( 1.530 -1.505 0.000) 2.146 6.007 ( 0.152 7.852 0.000) 7.854 6.035 ( 2.571 6.879 0.000) 7.344 6.140 ( -4.655 4.601 0.000) 6.545 6.341 ( -2.117 -4.439 0.000) 4.918 6.362 ( 2.722 6.457 0.000) 7.007 6.369 ( -0.421 -1.588 0.000) 1.643 6.382 ( 0.194 -0.601 0.000) 0.632 6.515 ( -3.848 2.817 0.000) 4.769 6.843 ( -1.112 0.798 0.000) 1.369 6.851 ( -1.872 -2.900 0.000) 3.452 6.960 ( 3.274 -2.255 0.000) 3.975 7.041 ( 0.126 -3.221 0.000) 3.223 ======================= Grid point 23 (15/56) ======================= q-point: ( 0.33 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( -1.291 9.777 0.000) 9.862 0.790 ( 1.036 7.308 0.000) 7.381 0.791 ( 0.455 3.053 0.000) 3.087 0.861 ( -7.850 -0.993 0.000) 7.913 0.936 ( -0.789 3.425 0.000) 3.514 0.944 ( -2.368 0.600 0.000) 2.443 1.006 ( 1.312 1.072 0.000) 1.694 1.044 ( -2.500 1.578 0.000) 2.956 1.137 ( 0.545 5.904 0.000) 5.929 1.202 ( -0.533 2.730 0.000) 2.781 1.246 ( 0.615 -0.201 0.000) 0.647 1.293 ( -0.102 -0.396 0.000) 0.409 1.451 ( 2.499 5.115 0.000) 5.693 1.525 ( -0.050 2.526 0.000) 2.527 1.647 ( 1.678 3.123 0.000) 3.546 1.695 ( 1.188 2.245 0.000) 2.540 1.696 ( 1.294 2.096 0.000) 2.463 1.728 ( -1.925 5.575 0.000) 5.898 1.934 ( -2.454 7.707 0.000) 8.088 1.955 ( -3.515 4.697 0.000) 5.867 2.506 ( 2.852 11.686 0.000) 12.029 2.515 ( 3.244 16.237 0.000) 16.558 2.567 ( 0.802 11.216 0.000) 11.244 2.581 ( -0.565 7.560 0.000) 7.582 2.734 ( 5.354 0.455 0.000) 5.373 2.744 ( 3.430 1.901 0.000) 3.922 2.894 ( -2.367 3.637 0.000) 4.339 2.920 ( 0.246 -2.435 0.000) 2.447 3.058 ( -3.386 4.656 0.000) 5.757 3.067 ( -4.018 -1.159 0.000) 4.182 3.121 ( -1.455 1.511 0.000) 2.098 3.123 ( -4.173 -2.510 0.000) 4.870 3.657 ( 5.822 -0.720 0.000) 5.867 3.667 ( 3.417 3.665 0.000) 5.011 3.739 ( 1.562 -3.003 0.000) 3.385 3.801 ( -0.795 0.723 0.000) 1.074 4.107 ( 6.516 -1.738 0.000) 6.743 4.192 ( 2.343 2.948 0.000) 3.766 4.223 ( 2.958 -6.113 0.000) 6.791 4.383 ( -4.036 8.885 0.000) 9.759 4.410 ( -5.168 -6.339 0.000) 8.178 4.432 ( -6.520 -3.661 0.000) 7.477 4.911 ( 4.070 13.938 0.000) 14.520 4.997 ( -4.442 8.696 0.000) 9.765 5.043 ( 1.143 -8.962 0.000) 9.035 5.218 ( 0.059 -6.248 0.000) 6.248 5.383 ( 3.477 -0.664 0.000) 3.539 5.459 ( 1.446 -1.477 0.000) 2.067 5.976 ( -2.880 7.528 0.000) 8.060 6.010 ( -4.584 8.500 0.000) 9.657 6.145 ( 4.794 3.728 0.000) 6.074 6.325 ( -0.120 1.700 0.000) 1.704 6.344 ( -2.085 -1.121 0.000) 2.367 6.376 ( -0.401 -1.536 0.000) 1.587 6.405 ( 1.324 6.372 0.000) 6.508 6.446 ( -2.607 2.370 0.000) 3.523 6.821 ( -1.038 -0.733 0.000) 1.271 6.822 ( -1.137 -2.842 0.000) 3.061 7.010 ( 1.950 -2.473 0.000) 3.149 7.042 ( -0.104 -2.828 0.000) 2.830 ======================= Grid point 24 (16/56) ======================= q-point: (-0.50 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.707 ( -6.076 3.618 0.000) 7.072 0.707 ( 6.076 3.618 0.000) 7.072 0.801 ( -0.578 4.905 0.000) 4.939 0.801 ( 0.578 4.905 0.000) 4.939 0.930 ( -0.217 1.749 0.000) 1.762 0.930 ( 0.217 1.749 0.000) 1.762 1.014 ( -0.518 1.635 0.000) 1.715 1.014 ( 0.518 1.635 0.000) 1.715 1.171 ( -2.408 5.991 0.000) 6.457 1.171 ( 2.408 5.991 0.000) 6.457 1.272 ( -1.761 -1.849 0.000) 2.554 1.272 ( 1.761 -1.849 0.000) 2.554 1.502 ( -2.383 3.429 0.000) 4.176 1.502 ( 2.383 3.429 0.000) 4.176 1.683 ( -2.177 4.716 0.000) 5.194 1.683 ( 2.177 4.716 0.000) 5.194 1.710 ( -0.249 1.465 0.000) 1.486 1.710 ( 0.249 1.465 0.000) 1.486 1.917 ( -0.576 5.787 0.000) 5.815 1.917 ( 0.576 5.787 0.000) 5.815 2.554 ( -1.728 7.168 0.000) 7.373 2.554 ( 1.728 7.168 0.000) 7.373 2.561 ( -1.023 16.221 0.000) 16.253 2.561 ( 1.023 16.221 0.000) 16.253 2.800 ( -1.263 5.381 0.000) 5.527 2.800 ( 1.263 5.381 0.000) 5.527 2.874 ( -2.976 -1.911 0.000) 3.537 2.874 ( 2.976 -1.911 0.000) 3.537 3.027 ( -0.248 1.288 0.000) 1.311 3.027 ( 0.248 1.288 0.000) 1.311 3.101 ( -0.809 -2.044 0.000) 2.198 3.101 ( 0.809 -2.044 0.000) 2.198 3.726 ( -2.112 -0.282 0.000) 2.130 3.726 ( 2.112 -0.282 0.000) 2.130 3.753 ( -3.655 1.227 0.000) 3.855 3.753 ( 3.655 1.227 0.000) 3.855 4.212 ( -2.774 -0.972 0.000) 2.940 4.212 ( 2.774 -0.972 0.000) 2.940 4.287 ( -4.659 1.891 0.000) 5.028 4.287 ( 4.659 1.891 0.000) 5.028 4.358 ( -1.072 -6.033 0.000) 6.128 4.358 ( 1.072 -6.033 0.000) 6.128 4.942 ( -1.316 11.426 0.000) 11.502 4.942 ( 1.316 11.426 0.000) 11.502 5.135 ( -6.393 -5.045 0.000) 8.144 5.135 ( 6.393 -5.045 0.000) 8.144 5.458 ( -2.200 -3.778 0.000) 4.371 5.458 ( 2.200 -3.778 0.000) 4.371 5.949 ( -0.961 8.728 0.000) 8.781 5.949 ( 0.961 8.728 0.000) 8.781 6.248 ( -5.671 3.720 0.000) 6.783 6.248 ( 5.671 3.720 0.000) 6.783 6.359 ( -1.414 -0.531 0.000) 1.511 6.359 ( 1.414 -0.531 0.000) 1.511 6.421 ( -0.635 3.831 0.000) 3.883 6.421 ( 0.635 3.831 0.000) 3.883 6.811 ( -0.027 -2.137 0.000) 2.137 6.811 ( 0.027 -2.137 0.000) 2.137 7.034 ( -0.765 -2.602 0.000) 2.712 7.034 ( 0.765 -2.602 0.000) 2.712 ======================= Grid point 28 (17/56) ======================= q-point: ( 0.00 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.000 1.643 0.000) 1.643 0.834 ( 0.000 2.823 0.000) 2.823 0.892 ( 0.000 5.812 0.000) 5.812 0.985 ( 0.000 1.542 0.000) 1.542 0.995 ( 0.000 -5.861 0.000) 5.861 0.998 ( 0.000 0.047 0.000) 0.047 1.055 ( 0.000 2.605 0.000) 2.605 1.076 ( 0.000 -4.629 0.000) 4.629 1.159 ( 0.000 -3.060 0.000) 3.060 1.222 ( 0.000 5.474 0.000) 5.474 1.262 ( 0.000 0.370 0.000) 0.370 1.424 ( 0.000 6.519 0.000) 6.519 1.548 ( 0.000 6.223 0.000) 6.223 1.561 ( 0.000 2.971 0.000) 2.971 1.646 ( 0.000 -0.528 0.000) 0.528 1.649 ( 0.000 3.773 0.000) 3.773 1.751 ( 0.000 5.416 0.000) 5.416 1.925 ( 0.000 7.697 0.000) 7.697 2.133 ( 0.000 -1.735 0.000) 1.735 2.168 ( 0.000 1.526 0.000) 1.526 2.595 ( 0.000 5.385 0.000) 5.385 2.605 ( 0.000 4.596 0.000) 4.596 2.650 ( 0.000 0.266 0.000) 0.266 2.662 ( 0.000 11.616 0.000) 11.616 2.745 ( 0.000 10.901 0.000) 10.901 2.764 ( 0.000 10.178 0.000) 10.178 2.869 ( 0.000 3.396 0.000) 3.396 2.947 ( 0.000 1.070 0.000) 1.070 3.214 ( 0.000 -7.363 0.000) 7.363 3.214 ( 0.000 -6.511 0.000) 6.511 3.350 ( 0.000 8.242 0.000) 8.242 3.389 ( 0.000 9.406 0.000) 9.406 3.392 ( 0.000 0.347 0.000) 0.347 3.492 ( 0.000 -5.966 0.000) 5.966 3.699 ( 0.000 3.039 0.000) 3.039 3.724 ( 0.000 2.868 0.000) 2.868 4.063 ( 0.000 -1.687 0.000) 1.687 4.098 ( 0.000 6.259 0.000) 6.259 4.100 ( 0.000 -1.047 0.000) 1.047 4.545 ( 0.000 -9.081 0.000) 9.081 4.584 ( 0.000 0.165 0.000) 0.165 4.635 ( 0.000 -2.880 0.000) 2.880 4.740 ( 0.000 1.071 0.000) 1.071 4.752 ( 0.000 -8.533 0.000) 8.533 5.250 ( 0.000 8.683 0.000) 8.683 5.349 ( 0.000 10.052 0.000) 10.052 5.392 ( 0.000 1.073 0.000) 1.073 5.410 ( 0.000 2.878 0.000) 2.878 6.105 ( 0.000 4.227 0.000) 4.227 6.146 ( 0.000 6.662 0.000) 6.662 6.276 ( 0.000 -3.290 0.000) 3.290 6.295 ( 0.000 5.314 0.000) 5.314 6.320 ( 0.000 -2.343 0.000) 2.343 6.337 ( 0.000 -1.841 0.000) 1.841 6.472 ( 0.000 5.386 0.000) 5.386 6.580 ( 0.000 -0.763 0.000) 0.763 6.848 ( 0.000 -0.821 0.000) 0.821 6.885 ( 0.000 1.409 0.000) 1.409 6.887 ( 0.000 -0.102 0.000) 0.102 6.979 ( 0.000 -2.554 0.000) 2.554 ======================= Grid point 29 (18/56) ======================= q-point: ( 0.17 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -0.203 2.002 0.000) 2.012 0.831 ( -0.252 2.869 0.000) 2.880 0.899 ( 0.547 5.239 0.000) 5.267 0.948 ( -4.670 -1.975 0.000) 5.070 0.966 ( -2.297 -3.949 0.000) 4.569 0.991 ( 0.398 0.915 0.000) 0.997 1.050 ( -0.417 3.294 0.000) 3.320 1.108 ( 1.633 -1.591 0.000) 2.280 1.123 ( -1.577 -2.637 0.000) 3.073 1.235 ( 1.229 5.545 0.000) 5.680 1.292 ( 1.929 1.224 0.000) 2.285 1.377 ( -4.445 5.416 0.000) 7.006 1.536 ( -0.314 4.592 0.000) 4.603 1.562 ( 0.117 2.341 0.000) 2.344 1.670 ( 1.982 3.385 0.000) 3.923 1.683 ( 2.688 0.894 0.000) 2.832 1.754 ( 0.308 5.105 0.000) 5.115 1.906 ( -1.948 7.471 0.000) 7.721 2.085 ( -4.193 -0.293 0.000) 4.203 2.114 ( -4.642 2.459 0.000) 5.252 2.643 ( 3.959 3.109 0.000) 5.034 2.656 ( 4.252 0.164 0.000) 4.255 2.668 ( 2.204 3.746 0.000) 4.347 2.671 ( 1.207 10.283 0.000) 10.354 2.771 ( 2.320 11.765 0.000) 11.991 2.788 ( 2.227 11.371 0.000) 11.587 2.881 ( 1.227 2.671 0.000) 2.940 2.944 ( -0.329 0.722 0.000) 0.793 3.115 ( -5.993 -4.669 0.000) 7.597 3.154 ( -5.799 -5.856 0.000) 8.241 3.283 ( -6.227 7.696 0.000) 9.900 3.331 ( -5.484 8.811 0.000) 10.378 3.492 ( 7.899 -1.143 0.000) 7.981 3.578 ( 6.763 -4.723 0.000) 8.249 3.704 ( 0.964 3.663 0.000) 3.788 3.771 ( 3.241 0.705 0.000) 3.317 4.064 ( 1.165 -2.507 0.000) 2.765 4.095 ( -0.211 4.989 0.000) 4.994 4.138 ( 2.833 -1.487 0.000) 3.199 4.431 ( -7.491 -5.782 0.000) 9.463 4.496 ( -7.408 -2.321 0.000) 7.763 4.626 ( -6.021 1.694 0.000) 6.255 4.730 ( 5.428 -8.314 0.000) 9.929 4.868 ( 4.015 -9.946 0.000) 10.725 5.210 ( -2.191 10.594 0.000) 10.818 5.306 ( -0.965 8.794 0.000) 8.847 5.439 ( 2.107 5.646 0.000) 6.026 5.460 ( 3.601 4.112 0.000) 5.466 6.136 ( 3.081 3.835 0.000) 4.919 6.141 ( -1.239 5.509 0.000) 5.646 6.245 ( -4.421 5.867 0.000) 7.346 6.275 ( 0.806 -1.671 0.000) 1.855 6.333 ( 1.064 -1.963 0.000) 2.233 6.343 ( 0.422 -1.494 0.000) 1.553 6.488 ( 1.151 4.375 0.000) 4.523 6.552 ( -2.715 0.148 0.000) 2.719 6.813 ( -1.993 -0.513 0.000) 2.058 6.863 ( -2.035 1.101 0.000) 2.314 6.928 ( 2.586 -1.042 0.000) 2.788 6.986 ( 0.478 -2.356 0.000) 2.404 ======================= Grid point 30 (19/56) ======================= q-point: ( 0.33 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -1.232 4.424 0.000) 4.593 0.835 ( 0.721 1.621 0.000) 1.774 0.847 ( -4.730 -0.002 0.000) 4.730 0.896 ( -1.775 1.467 0.000) 2.303 0.943 ( 0.630 1.070 0.000) 1.242 0.989 ( -0.768 1.167 0.000) 1.397 1.047 ( 0.225 3.375 0.000) 3.382 1.080 ( -1.647 1.809 0.000) 2.446 1.161 ( 2.615 -2.782 0.000) 3.819 1.264 ( 1.756 6.000 0.000) 6.252 1.286 ( -4.512 1.691 0.000) 4.819 1.312 ( 0.110 3.272 0.000) 3.274 1.542 ( 0.814 3.408 0.000) 3.503 1.566 ( 0.144 1.596 0.000) 1.603 1.715 ( 2.533 2.966 0.000) 3.901 1.725 ( 1.634 1.419 0.000) 2.164 1.760 ( 0.442 4.640 0.000) 4.660 1.855 ( -3.350 6.768 0.000) 7.552 2.011 ( -2.959 1.239 0.000) 3.208 2.030 ( -3.669 2.658 0.000) 4.531 2.678 ( 0.872 7.041 0.000) 7.095 2.690 ( 0.884 4.310 0.000) 4.400 2.745 ( 4.902 2.120 0.000) 5.341 2.766 ( 5.466 0.451 0.000) 5.485 2.816 ( 2.436 11.297 0.000) 11.557 2.832 ( 2.047 11.983 0.000) 12.157 2.907 ( 0.486 2.168 0.000) 2.222 2.931 ( -1.223 0.124 0.000) 1.229 3.034 ( -1.657 -4.611 0.000) 4.899 3.062 ( -2.721 -0.085 0.000) 2.722 3.153 ( -6.572 5.573 0.000) 8.617 3.207 ( -7.133 6.337 0.000) 9.541 3.638 ( 6.930 -1.224 0.000) 7.037 3.693 ( 4.811 -2.021 0.000) 5.218 3.723 ( 0.723 2.228 0.000) 2.343 3.808 ( 0.170 0.061 0.000) 0.180 4.098 ( 0.764 0.230 0.000) 0.797 4.119 ( 4.603 -3.649 0.000) 5.875 4.172 ( -0.409 -4.571 0.000) 4.589 4.327 ( -1.820 -1.665 0.000) 2.467 4.355 ( -7.224 -3.223 0.000) 7.911 4.499 ( -7.274 1.887 0.000) 7.515 4.802 ( 2.356 -13.037 0.000) 13.248 4.880 ( -1.840 -12.196 0.000) 12.334 5.215 ( 2.839 14.465 0.000) 14.741 5.326 ( 1.241 10.408 0.000) 10.481 5.461 ( 1.057 7.183 0.000) 7.260 5.510 ( 1.242 5.242 0.000) 5.387 6.102 ( -1.992 5.219 0.000) 5.586 6.154 ( -4.488 6.247 0.000) 7.692 6.211 ( 4.502 3.314 0.000) 5.591 6.307 ( 1.777 -0.309 0.000) 1.803 6.348 ( 0.106 -0.482 0.000) 0.493 6.350 ( 0.241 -1.099 0.000) 1.125 6.497 ( -2.219 1.409 0.000) 2.629 6.500 ( -0.108 2.844 0.000) 2.846 6.787 ( -0.697 -0.340 0.000) 0.776 6.820 ( -2.176 0.728 0.000) 2.295 6.968 ( 1.542 -1.849 0.000) 2.408 6.991 ( 0.076 -2.299 0.000) 2.300 ======================= Grid point 31 (20/56) ======================= q-point: (-0.50 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -0.662 4.172 0.000) 4.224 0.795 ( 0.662 4.172 0.000) 4.224 0.858 ( -1.726 0.968 0.000) 1.979 0.858 ( 1.726 0.968 0.000) 1.979 0.967 ( -1.410 1.924 0.000) 2.385 0.967 ( 1.410 1.924 0.000) 2.385 1.057 ( -0.841 2.771 0.000) 2.896 1.057 ( 0.841 2.771 0.000) 2.896 1.215 ( -3.167 -1.312 0.000) 3.428 1.215 ( 3.167 -1.312 0.000) 3.428 1.297 ( -1.537 5.025 0.000) 5.255 1.297 ( 1.537 5.025 0.000) 5.255 1.560 ( -0.828 2.170 0.000) 2.322 1.560 ( 0.828 2.170 0.000) 2.322 1.742 ( -0.041 1.584 0.000) 1.585 1.742 ( 0.041 1.584 0.000) 1.585 1.791 ( -3.062 6.027 0.000) 6.760 1.791 ( 3.062 6.027 0.000) 6.760 1.988 ( -0.622 1.981 0.000) 2.077 1.988 ( 0.622 1.981 0.000) 2.077 2.692 ( -0.539 6.178 0.000) 6.201 2.692 ( 0.539 6.178 0.000) 6.201 2.812 ( -0.999 3.958 0.000) 4.082 2.812 ( 0.999 3.958 0.000) 4.082 2.867 ( -1.727 6.806 0.000) 7.022 2.867 ( 1.727 6.806 0.000) 7.022 2.887 ( -2.857 1.643 0.000) 3.296 2.887 ( 2.857 1.643 0.000) 3.296 3.063 ( -2.698 2.577 0.000) 3.731 3.063 ( 2.698 2.577 0.000) 3.731 3.082 ( -5.458 1.483 0.000) 5.656 3.082 ( 5.458 1.483 0.000) 5.656 3.721 ( -1.463 -0.243 0.000) 1.484 3.721 ( 1.463 -0.243 0.000) 1.484 3.771 ( -3.745 0.385 0.000) 3.764 3.771 ( 3.745 0.385 0.000) 3.764 4.128 ( -2.492 -5.400 0.000) 5.947 4.128 ( 2.492 -5.400 0.000) 5.947 4.227 ( -6.323 -3.314 0.000) 7.139 4.227 ( 6.323 -3.314 0.000) 7.139 4.373 ( -5.398 1.454 0.000) 5.590 4.373 ( 5.398 1.454 0.000) 5.590 4.839 ( -2.023 -13.129 0.000) 13.284 4.839 ( 2.023 -13.129 0.000) 13.284 5.292 ( -4.236 13.566 0.000) 14.212 5.292 ( 4.236 13.566 0.000) 14.212 5.500 ( -2.120 5.900 0.000) 6.270 5.500 ( 2.120 5.900 0.000) 6.270 6.094 ( -1.470 6.265 0.000) 6.435 6.094 ( 1.470 6.265 0.000) 6.435 6.294 ( -3.620 1.520 0.000) 3.926 6.294 ( 3.620 1.520 0.000) 3.926 6.348 ( -0.424 -0.339 0.000) 0.543 6.348 ( 0.424 -0.339 0.000) 0.543 6.488 ( -0.751 1.779 0.000) 1.932 6.488 ( 0.751 1.779 0.000) 1.932 6.789 ( -0.944 0.216 0.000) 0.969 6.789 ( 0.944 0.216 0.000) 0.969 6.987 ( -0.574 -2.237 0.000) 2.309 6.987 ( 0.574 -2.237 0.000) 2.309 ======================= Grid point 35 (21/56) ======================= q-point: ( 0.00 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 1.111 0.000) 1.111 0.869 ( 0.000 0.883 0.000) 0.883 0.874 ( 0.000 -5.514 0.000) 5.514 0.947 ( 0.000 -4.713 0.000) 4.713 0.988 ( 0.000 1.139 0.000) 1.139 1.003 ( 0.000 0.730 0.000) 0.730 1.004 ( 0.000 0.779 0.000) 0.779 1.080 ( 0.000 -0.089 0.000) 0.089 1.108 ( 0.000 -2.379 0.000) 2.379 1.230 ( 0.000 -3.636 0.000) 3.636 1.350 ( 0.000 6.832 0.000) 6.832 1.515 ( 0.000 2.671 0.000) 2.671 1.619 ( 0.000 2.626 0.000) 2.626 1.638 ( 0.000 2.932 0.000) 2.932 1.641 ( 0.000 0.247 0.000) 0.247 1.699 ( 0.000 1.049 0.000) 1.049 1.860 ( 0.000 5.448 0.000) 5.448 2.057 ( 0.000 5.513 0.000) 5.513 2.077 ( 0.000 -3.093 0.000) 3.093 2.174 ( 0.000 -0.173 0.000) 0.173 2.589 ( 0.000 -3.617 0.000) 3.617 2.690 ( 0.000 4.757 0.000) 4.757 2.699 ( 0.000 5.473 0.000) 5.473 2.843 ( 0.000 4.581 0.000) 4.581 2.946 ( 0.000 6.765 0.000) 6.765 2.951 ( 0.000 8.017 0.000) 8.017 2.981 ( 0.000 -11.597 0.000) 11.597 2.982 ( 0.000 5.953 0.000) 5.953 2.983 ( 0.000 3.696 0.000) 3.696 3.107 ( 0.000 -4.915 0.000) 4.915 3.409 ( 0.000 1.119 0.000) 1.119 3.443 ( 0.000 -0.492 0.000) 0.492 3.506 ( 0.000 7.276 0.000) 7.276 3.547 ( 0.000 6.488 0.000) 6.488 3.757 ( 0.000 2.787 0.000) 2.787 3.773 ( 0.000 2.427 0.000) 2.427 4.058 ( 0.000 0.741 0.000) 0.741 4.097 ( 0.000 0.178 0.000) 0.178 4.210 ( 0.000 4.155 0.000) 4.155 4.391 ( 0.000 -5.973 0.000) 5.973 4.498 ( 0.000 -7.302 0.000) 7.302 4.524 ( 0.000 -7.237 0.000) 7.237 4.625 ( 0.000 -3.465 0.000) 3.465 4.741 ( 0.000 -1.272 0.000) 1.272 5.407 ( 0.000 6.876 0.000) 6.876 5.460 ( 0.000 4.670 0.000) 4.670 5.487 ( 0.000 3.906 0.000) 3.906 5.500 ( 0.000 5.282 0.000) 5.282 6.177 ( 0.000 3.191 0.000) 3.191 6.218 ( 0.000 -0.007 0.000) 0.007 6.280 ( 0.000 -1.799 0.000) 1.799 6.283 ( 0.000 4.583 0.000) 4.583 6.304 ( 0.000 -1.548 0.000) 1.548 6.401 ( 0.000 5.196 0.000) 5.196 6.532 ( 0.000 -3.604 0.000) 3.604 6.537 ( 0.000 1.451 0.000) 1.451 6.857 ( 0.000 1.276 0.000) 1.276 6.891 ( 0.000 0.316 0.000) 0.316 6.907 ( 0.000 0.839 0.000) 0.839 6.942 ( 0.000 -1.243 0.000) 1.243 ======================= Grid point 36 (22/56) ======================= q-point: ( 0.17 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -0.115 0.997 0.000) 1.004 0.864 ( -1.125 -4.289 0.000) 4.434 0.866 ( -0.256 0.824 0.000) 0.863 0.904 ( -2.685 -3.460 0.000) 4.380 0.980 ( 0.233 2.806 0.000) 2.816 1.003 ( -0.033 0.602 0.000) 0.603 1.060 ( 3.149 -0.780 0.000) 3.244 1.081 ( 0.074 -0.129 0.000) 0.149 1.107 ( 0.526 -1.120 0.000) 1.238 1.273 ( 3.763 -3.021 0.000) 4.826 1.353 ( 0.196 6.176 0.000) 6.179 1.476 ( -3.903 4.006 0.000) 5.594 1.594 ( -1.126 2.031 0.000) 2.322 1.609 ( -0.838 2.428 0.000) 2.568 1.701 ( 2.789 0.511 0.000) 2.835 1.714 ( 1.395 0.729 0.000) 1.574 1.861 ( 0.045 5.402 0.000) 5.403 2.036 ( -2.178 5.482 0.000) 5.899 2.056 ( -1.986 -2.016 0.000) 2.830 2.138 ( -3.448 0.534 0.000) 3.489 2.608 ( 2.632 -2.777 0.000) 3.826 2.701 ( 1.111 3.335 0.000) 3.515 2.748 ( 4.184 5.141 0.000) 6.628 2.835 ( -0.554 4.169 0.000) 4.206 2.924 ( -3.951 -10.433 0.000) 11.156 2.953 ( 0.821 5.859 0.000) 5.916 2.965 ( 0.320 4.832 0.000) 4.842 2.986 ( 0.922 6.008 0.000) 6.078 2.996 ( 0.788 5.441 0.000) 5.498 3.097 ( -0.687 -1.379 0.000) 1.541 3.431 ( -7.222 7.045 0.000) 10.088 3.478 ( 6.122 -0.500 0.000) 6.143 3.483 ( -6.303 6.383 0.000) 8.970 3.515 ( 6.730 -1.878 0.000) 6.988 3.764 ( 0.314 2.462 0.000) 2.482 3.790 ( 1.493 1.414 0.000) 2.057 4.049 ( -0.047 0.395 0.000) 0.398 4.111 ( 0.485 -1.263 0.000) 1.352 4.177 ( -3.434 2.636 0.000) 4.329 4.335 ( -3.778 -3.331 0.000) 5.036 4.424 ( -6.385 -5.139 0.000) 8.196 4.548 ( 1.284 -9.228 0.000) 9.317 4.591 ( -3.898 -3.046 0.000) 4.947 4.732 ( -1.446 -4.204 0.000) 4.446 5.407 ( 1.234 8.702 0.000) 8.789 5.457 ( 1.501 6.898 0.000) 7.059 5.544 ( 4.326 3.642 0.000) 5.654 5.554 ( 3.489 4.669 0.000) 5.828 6.199 ( 2.206 2.759 0.000) 3.532 6.202 ( -1.370 1.128 0.000) 1.774 6.294 ( 1.349 -1.317 0.000) 1.885 6.301 ( 1.702 3.154 0.000) 3.584 6.305 ( -0.097 -0.911 0.000) 0.917 6.371 ( -2.664 5.211 0.000) 5.853 6.519 ( -1.327 -2.968 0.000) 3.251 6.536 ( -0.356 0.677 0.000) 0.765 6.830 ( -1.710 1.822 0.000) 2.499 6.884 ( -1.914 1.087 0.000) 2.202 6.913 ( 1.409 -0.627 0.000) 1.543 6.949 ( 0.356 -1.436 0.000) 1.479 ======================= Grid point 37 (23/56) ======================= q-point: ( 0.33 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -0.686 -0.903 0.000) 1.134 0.846 ( -0.168 0.676 0.000) 0.697 0.861 ( -0.239 0.678 0.000) 0.719 0.872 ( -0.960 -1.814 0.000) 2.052 0.988 ( 0.500 2.146 0.000) 2.203 1.001 ( -0.131 0.593 0.000) 0.608 1.082 ( 0.078 -0.326 0.000) 0.335 1.084 ( 0.104 -1.356 0.000) 1.360 1.158 ( 4.204 2.639 0.000) 4.964 1.334 ( -3.350 4.594 0.000) 5.685 1.343 ( 3.191 -0.243 0.000) 3.200 1.407 ( -2.000 6.149 0.000) 6.466 1.587 ( 0.067 1.674 0.000) 1.675 1.595 ( -0.446 1.750 0.000) 1.806 1.740 ( 1.318 -0.306 0.000) 1.354 1.742 ( 1.255 -0.315 0.000) 1.294 1.868 ( 1.050 5.677 0.000) 5.774 1.979 ( -3.689 5.518 0.000) 6.638 2.019 ( -1.500 -0.095 0.000) 1.503 2.065 ( -3.711 1.253 0.000) 3.917 2.687 ( 4.862 -2.023 0.000) 5.266 2.725 ( 1.148 0.889 0.000) 1.452 2.800 ( 0.375 0.455 0.000) 0.589 2.831 ( 0.053 1.428 0.000) 1.429 2.892 ( 1.247 -1.841 0.000) 2.224 2.952 ( -1.221 4.269 0.000) 4.440 2.999 ( 4.737 3.300 0.000) 5.773 3.004 ( 0.404 4.947 0.000) 4.964 3.012 ( 1.147 6.180 0.000) 6.286 3.098 ( 0.819 2.698 0.000) 2.820 3.265 ( -9.464 5.448 0.000) 10.920 3.331 ( -9.259 5.588 0.000) 10.815 3.605 ( 6.695 -1.977 0.000) 6.981 3.653 ( 7.047 -2.055 0.000) 7.341 3.757 ( -1.306 1.210 0.000) 1.780 3.808 ( -0.167 0.062 0.000) 0.178 4.055 ( -0.666 -2.696 0.000) 2.777 4.095 ( -4.501 -0.415 0.000) 4.520 4.111 ( 1.514 -1.291 0.000) 1.990 4.297 ( -6.509 -3.528 0.000) 7.404 4.310 ( 1.545 -0.288 0.000) 1.572 4.490 ( -6.182 -1.219 0.000) 6.301 4.566 ( 1.129 -10.410 0.000) 10.472 4.678 ( -3.942 -7.654 0.000) 8.609 5.460 ( 3.838 10.258 0.000) 10.952 5.512 ( 3.207 8.179 0.000) 8.785 5.600 ( 1.307 5.814 0.000) 5.959 5.612 ( 2.293 4.307 0.000) 4.879 6.182 ( -0.379 3.120 0.000) 3.143 6.239 ( 0.200 2.576 0.000) 2.584 6.288 ( -0.229 3.487 0.000) 3.494 6.323 ( 1.489 -0.507 0.000) 1.573 6.333 ( 1.198 1.223 0.000) 1.712 6.340 ( -0.136 0.970 0.000) 0.979 6.489 ( -1.466 -1.851 0.000) 2.361 6.518 ( -1.609 -0.735 0.000) 1.769 6.808 ( -0.451 2.105 0.000) 2.153 6.846 ( -1.989 1.681 0.000) 2.604 6.934 ( 0.802 -1.669 0.000) 1.851 6.951 ( -0.143 -1.894 0.000) 1.899 ======================= Grid point 38 (24/56) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -0.338 0.546 0.000) 0.642 0.841 ( 0.338 0.546 0.000) 0.642 0.861 ( -0.292 -0.223 0.000) 0.367 0.861 ( 0.292 -0.223 0.000) 0.367 0.997 ( -0.371 1.206 0.000) 1.262 0.997 ( 0.371 1.206 0.000) 1.262 1.084 ( -0.079 -0.768 0.000) 0.772 1.084 ( 0.079 -0.768 0.000) 0.772 1.246 ( -4.985 4.870 0.000) 6.969 1.246 ( 4.985 4.870 0.000) 6.969 1.385 ( -1.290 3.515 0.000) 3.744 1.385 ( 1.290 3.515 0.000) 3.744 1.590 ( -0.201 1.360 0.000) 1.375 1.590 ( 0.201 1.360 0.000) 1.375 1.753 ( -0.064 -0.813 0.000) 0.816 1.753 ( 0.064 -0.813 0.000) 0.816 1.909 ( -3.259 5.713 0.000) 6.578 1.909 ( 3.259 5.713 0.000) 6.578 2.015 ( -1.277 1.067 0.000) 1.664 2.015 ( 1.277 1.067 0.000) 1.664 2.737 ( -0.153 -0.625 0.000) 0.644 2.737 ( 0.153 -0.625 0.000) 0.644 2.820 ( -1.632 -2.452 0.000) 2.945 2.820 ( 1.632 -2.452 0.000) 2.945 2.925 ( -1.672 4.877 0.000) 5.156 2.925 ( 1.672 4.877 0.000) 5.156 3.016 ( -0.755 5.575 0.000) 5.625 3.016 ( 0.755 5.575 0.000) 5.625 3.117 ( -5.860 2.972 0.000) 6.571 3.117 ( 5.860 2.972 0.000) 6.571 3.159 ( -7.679 4.382 0.000) 8.842 3.159 ( 7.679 4.382 0.000) 8.842 3.709 ( -3.956 -1.008 0.000) 4.083 3.709 ( 3.956 -1.008 0.000) 4.083 3.765 ( -4.502 -0.983 0.000) 4.608 3.765 ( 4.502 -0.983 0.000) 4.608 4.041 ( -0.672 -2.590 0.000) 2.676 4.041 ( 0.672 -2.590 0.000) 2.676 4.186 ( -5.288 -2.122 0.000) 5.698 4.186 ( 5.288 -2.122 0.000) 5.698 4.378 ( -5.227 -0.151 0.000) 5.229 4.378 ( 5.227 -0.151 0.000) 5.229 4.606 ( -3.196 -9.681 0.000) 10.195 4.606 ( 3.196 -9.682 0.000) 10.195 5.525 ( -2.208 9.667 0.000) 9.916 5.525 ( 2.208 9.667 0.000) 9.916 5.622 ( -0.997 5.514 0.000) 5.604 5.622 ( 0.997 5.514 0.000) 5.604 6.198 ( -2.200 4.450 0.000) 4.964 6.198 ( 2.200 4.450 0.000) 4.964 6.326 ( -2.054 1.603 0.000) 2.606 6.326 ( 2.054 1.603 0.000) 2.606 6.341 ( -0.259 -0.165 0.000) 0.307 6.341 ( 0.259 -0.165 0.000) 0.307 6.485 ( -1.254 -1.611 0.000) 2.042 6.485 ( 1.254 -1.611 0.000) 2.042 6.815 ( -1.109 2.065 0.000) 2.344 6.815 ( 1.109 2.065 0.000) 2.344 6.945 ( -0.425 -2.083 0.000) 2.126 6.945 ( 0.425 -2.083 0.000) 2.126 ======================= Grid point 42 (25/56) ======================= q-point: ( 0.00 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.000 -1.008 0.000) 1.008 0.840 ( 0.000 -4.230 0.000) 4.230 0.867 ( 0.000 0.648 0.000) 0.648 0.875 ( 0.000 -0.124 0.000) 0.124 1.024 ( 0.000 1.520 0.000) 1.520 1.027 ( 0.000 1.845 0.000) 1.845 1.040 ( 0.000 3.026 0.000) 3.026 1.059 ( 0.000 -1.740 0.000) 1.740 1.065 ( 0.000 -1.735 0.000) 1.735 1.133 ( 0.000 -5.530 0.000) 5.530 1.467 ( 0.000 4.762 0.000) 4.762 1.527 ( 0.000 -1.293 0.000) 1.293 1.655 ( 0.000 0.950 0.000) 0.950 1.662 ( 0.000 1.895 0.000) 1.895 1.666 ( 0.000 0.140 0.000) 0.140 1.694 ( 0.000 -1.209 0.000) 1.209 1.955 ( 0.000 4.118 0.000) 4.118 2.022 ( 0.000 -2.833 0.000) 2.833 2.137 ( 0.000 2.667 0.000) 2.667 2.167 ( 0.000 -0.683 0.000) 0.683 2.575 ( 0.000 2.786 0.000) 2.786 2.694 ( 0.000 -8.276 0.000) 8.276 2.780 ( 0.000 4.293 0.000) 4.293 2.849 ( 0.000 -2.373 0.000) 2.373 2.872 ( 0.000 5.459 0.000) 5.459 2.997 ( 0.000 -6.079 0.000) 6.079 3.061 ( 0.000 2.968 0.000) 2.968 3.063 ( 0.000 2.672 0.000) 2.672 3.065 ( 0.000 3.008 0.000) 3.008 3.070 ( 0.000 2.221 0.000) 2.221 3.430 ( 0.000 0.849 0.000) 0.849 3.440 ( 0.000 -0.181 0.000) 0.181 3.617 ( 0.000 3.565 0.000) 3.565 3.632 ( 0.000 1.960 0.000) 1.960 3.803 ( 0.000 1.755 0.000) 1.755 3.812 ( 0.000 1.065 0.000) 1.065 4.078 ( 0.000 1.104 0.000) 1.104 4.095 ( 0.000 -0.482 0.000) 0.482 4.259 ( 0.000 2.260 0.000) 2.260 4.331 ( 0.000 0.110 0.000) 0.110 4.348 ( 0.000 -6.894 0.000) 6.894 4.391 ( 0.000 -5.568 0.000) 5.568 4.628 ( 0.000 2.919 0.000) 2.919 4.695 ( 0.000 -3.214 0.000) 3.214 5.509 ( 0.000 3.390 0.000) 3.390 5.536 ( 0.000 0.685 0.000) 0.685 5.538 ( 0.000 2.789 0.000) 2.789 5.558 ( 0.000 0.846 0.000) 0.846 6.224 ( 0.000 0.856 0.000) 0.856 6.232 ( 0.000 2.435 0.000) 2.435 6.248 ( 0.000 -1.484 0.000) 1.484 6.272 ( 0.000 -1.778 0.000) 1.778 6.374 ( 0.000 4.353 0.000) 4.353 6.455 ( 0.000 -4.060 0.000) 4.060 6.488 ( 0.000 3.551 0.000) 3.551 6.537 ( 0.000 -1.344 0.000) 1.344 6.882 ( 0.000 1.037 0.000) 1.037 6.894 ( 0.000 -0.154 0.000) 0.154 6.919 ( 0.000 0.417 0.000) 0.417 6.927 ( 0.000 -0.485 0.000) 0.485 ======================= Grid point 43 (26/56) ======================= q-point: ( 0.17 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.545 -0.721 0.000) 0.904 0.835 ( -0.161 -2.907 0.000) 2.912 0.864 ( -0.333 0.577 0.000) 0.667 0.871 ( -0.364 -0.149 0.000) 0.394 1.023 ( -0.159 1.487 0.000) 1.495 1.025 ( 0.017 2.025 0.000) 2.025 1.057 ( -0.132 -1.831 0.000) 1.836 1.061 ( -0.272 -1.181 0.000) 1.212 1.102 ( 5.584 2.589 0.000) 6.155 1.187 ( 5.263 -5.134 0.000) 7.352 1.459 ( -0.923 4.269 0.000) 4.368 1.510 ( -1.648 -0.666 0.000) 1.777 1.641 ( -0.551 2.837 0.000) 2.890 1.656 ( -0.595 2.407 0.000) 2.480 1.690 ( 1.329 -1.744 0.000) 2.193 1.700 ( 0.474 -1.815 0.000) 1.876 1.954 ( 0.029 3.988 0.000) 3.988 2.015 ( -0.561 -2.358 0.000) 2.424 2.115 ( -2.224 2.557 0.000) 3.389 2.141 ( -2.596 -0.340 0.000) 2.618 2.601 ( 2.821 2.597 0.000) 3.834 2.714 ( 1.377 -8.603 0.000) 8.713 2.772 ( -0.799 3.737 0.000) 3.821 2.836 ( -1.284 -2.405 0.000) 2.727 2.872 ( 1.103 6.329 0.000) 6.424 2.980 ( -0.524 -3.584 0.000) 3.622 3.054 ( -0.308 3.421 0.000) 3.435 3.072 ( 0.518 1.801 0.000) 1.874 3.079 ( 0.749 2.740 0.000) 2.841 3.098 ( 2.198 0.784 0.000) 2.334 3.476 ( 4.569 0.412 0.000) 4.588 3.491 ( 5.106 -0.928 0.000) 5.189 3.542 ( -7.495 3.823 0.000) 8.414 3.565 ( -6.826 1.644 0.000) 7.021 3.802 ( -0.310 1.493 0.000) 1.525 3.815 ( 0.100 0.500 0.000) 0.510 4.064 ( -1.143 1.029 0.000) 1.538 4.088 ( -0.898 -1.240 0.000) 1.531 4.211 ( -4.688 2.208 0.000) 5.182 4.298 ( -4.793 -6.480 0.000) 8.060 4.316 ( -0.751 1.538 0.000) 1.711 4.393 ( 0.146 -6.177 0.000) 6.179 4.593 ( -3.590 2.748 0.000) 4.521 4.660 ( -3.601 -3.608 0.000) 5.097 5.538 ( 3.108 4.532 0.000) 5.495 5.566 ( 3.060 3.899 0.000) 4.956 5.582 ( 4.048 -0.036 0.000) 4.049 5.603 ( 3.700 0.226 0.000) 3.707 6.224 ( 0.173 1.438 0.000) 1.448 6.246 ( 1.439 2.062 0.000) 2.515 6.257 ( 1.011 -1.845 0.000) 2.104 6.280 ( 0.788 -1.479 0.000) 1.675 6.379 ( 0.503 3.929 0.000) 3.961 6.453 ( -0.311 -3.605 0.000) 3.619 6.464 ( -2.382 3.994 0.000) 4.650 6.523 ( -1.531 -1.911 0.000) 2.449 6.869 ( -0.966 1.834 0.000) 2.073 6.898 ( 0.134 -1.098 0.000) 1.106 6.905 ( -1.168 1.028 0.000) 1.555 6.925 ( -0.318 -1.081 0.000) 1.127 ======================= Grid point 44 (27/56) ======================= q-point: ( 0.33 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 0.914 -0.209 0.000) 0.937 0.839 ( 0.513 -1.451 0.000) 1.539 0.855 ( -0.570 0.391 0.000) 0.691 0.862 ( -0.544 -0.292 0.000) 0.617 1.020 ( -0.053 1.403 0.000) 1.404 1.024 ( -0.124 1.687 0.000) 1.692 1.054 ( -0.137 -1.925 0.000) 1.930 1.056 ( -0.219 -1.526 0.000) 1.541 1.229 ( 7.254 4.175 0.000) 8.370 1.306 ( 6.601 -3.269 0.000) 7.366 1.426 ( -2.715 4.155 0.000) 4.963 1.473 ( -2.240 0.047 0.000) 2.240 1.635 ( -0.188 3.616 0.000) 3.621 1.643 ( -0.691 3.088 0.000) 3.164 1.706 ( 0.188 -2.955 0.000) 2.961 1.707 ( 0.420 -3.033 0.000) 3.062 1.963 ( 1.063 3.702 0.000) 3.851 2.009 ( 0.146 -1.148 0.000) 1.157 2.059 ( -3.386 2.579 0.000) 4.257 2.081 ( -3.370 0.169 0.000) 3.375 2.672 ( 4.102 0.970 0.000) 4.215 2.729 ( 0.649 -4.591 0.000) 4.636 2.753 ( -1.189 2.105 0.000) 2.418 2.803 ( -2.167 -2.664 0.000) 3.434 2.937 ( 5.176 4.336 0.000) 6.752 3.009 ( 4.095 -2.141 0.000) 4.621 3.049 ( -0.288 3.900 0.000) 3.910 3.081 ( 0.316 0.878 0.000) 0.933 3.094 ( 1.173 3.540 0.000) 3.730 3.131 ( 1.488 0.004 0.000) 1.488 3.358 ( -11.128 3.825 0.000) 11.767 3.396 ( -10.459 0.537 0.000) 10.472 3.584 ( 6.417 0.309 0.000) 6.424 3.612 ( 7.065 -2.066 0.000) 7.361 3.779 ( -2.522 1.316 0.000) 2.845 3.803 ( -1.798 -0.855 0.000) 1.991 4.040 ( -1.181 1.065 0.000) 1.591 4.080 ( 0.659 -2.308 0.000) 2.401 4.108 ( -5.274 2.484 0.000) 5.830 4.196 ( -5.274 -5.891 0.000) 7.907 4.328 ( 2.198 2.383 0.000) 3.242 4.407 ( 1.752 -5.873 0.000) 6.129 4.502 ( -5.654 2.428 0.000) 6.153 4.569 ( -5.671 -4.189 0.000) 7.050 5.610 ( 3.901 5.055 0.000) 6.385 5.635 ( 3.424 4.119 0.000) 5.356 5.658 ( 3.310 0.104 0.000) 3.311 5.667 ( 2.548 0.883 0.000) 2.697 6.236 ( 1.246 2.643 0.000) 2.922 6.277 ( 1.320 1.481 0.000) 1.984 6.286 ( 1.898 -2.349 0.000) 3.020 6.299 ( 1.164 -0.781 0.000) 1.402 6.386 ( 0.022 2.968 0.000) 2.968 6.410 ( -2.870 4.295 0.000) 5.165 6.442 ( -0.737 -2.706 0.000) 2.805 6.481 ( -2.666 -2.839 0.000) 3.895 6.855 ( -0.329 2.412 0.000) 2.434 6.880 ( -1.336 1.776 0.000) 2.222 6.899 ( 0.078 -2.022 0.000) 2.023 6.915 ( -0.676 -1.794 0.000) 1.917 ======================= Grid point 45 (28/56) ======================= q-point: (-0.50 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -0.804 0.127 0.000) 0.814 0.842 ( 0.804 0.127 0.000) 0.814 0.851 ( -0.653 -0.667 0.000) 0.933 0.851 ( 0.653 -0.667 0.000) 0.933 1.021 ( -0.141 1.417 0.000) 1.424 1.021 ( 0.141 1.417 0.000) 1.424 1.053 ( -0.036 -1.801 0.000) 1.801 1.053 ( 0.036 -1.801 0.000) 1.801 1.352 ( -5.306 4.882 0.000) 7.210 1.352 ( 5.306 4.882 0.000) 7.210 1.414 ( -4.434 -1.008 0.000) 4.547 1.414 ( 4.434 -1.008 0.000) 4.547 1.634 ( -0.187 3.402 0.000) 3.407 1.634 ( 0.187 3.402 0.000) 3.407 1.708 ( -0.085 -3.510 0.000) 3.511 1.708 ( 0.085 -3.510 0.000) 3.511 1.999 ( -2.740 3.118 0.000) 4.151 1.999 ( 2.740 3.118 0.000) 4.151 2.028 ( -1.976 -0.047 0.000) 1.976 2.028 ( 1.976 -0.047 0.000) 1.976 2.727 ( -1.674 0.293 0.000) 1.699 2.727 ( 1.674 0.293 0.000) 1.699 2.758 ( -2.373 -2.806 0.000) 3.675 2.758 ( 2.373 -2.806 0.000) 3.675 3.029 ( -2.949 4.592 0.000) 5.457 3.029 ( 2.949 4.592 0.000) 5.457 3.075 ( -1.323 0.278 0.000) 1.352 3.075 ( 1.323 0.278 0.000) 1.352 3.170 ( -7.346 2.502 0.000) 7.760 3.170 ( 7.346 2.502 0.000) 7.760 3.204 ( -8.391 -0.201 0.000) 8.394 3.204 ( 8.391 -0.201 0.000) 8.394 3.701 ( -5.538 0.809 0.000) 5.597 3.701 ( 5.538 0.809 0.000) 5.597 3.734 ( -5.435 -2.009 0.000) 5.795 3.734 ( 5.435 -2.009 0.000) 5.795 4.040 ( -1.675 2.353 0.000) 2.888 4.040 ( 1.675 2.353 0.000) 2.888 4.116 ( -3.110 -4.616 0.000) 5.566 4.116 ( 3.110 -4.616 0.000) 5.566 4.397 ( -5.007 2.356 0.000) 5.534 4.397 ( 5.007 2.356 0.000) 5.534 4.467 ( -4.589 -4.885 0.000) 6.702 4.467 ( 4.589 -4.885 0.000) 6.702 5.662 ( -0.992 4.229 0.000) 4.344 5.662 ( 0.992 4.229 0.000) 4.344 5.691 ( -0.065 1.178 0.000) 1.180 5.691 ( 0.065 1.178 0.000) 1.180 6.270 ( -1.868 2.894 0.000) 3.444 6.270 ( 1.868 2.894 0.000) 3.444 6.314 ( -0.378 -1.627 0.000) 1.670 6.314 ( 0.378 -1.627 0.000) 1.670 6.382 ( -0.010 2.961 0.000) 2.961 6.382 ( 0.010 2.961 0.000) 2.961 6.440 ( -1.084 -2.817 0.000) 3.018 6.440 ( 1.084 -2.817 0.000) 3.018 6.859 ( -0.767 2.303 0.000) 2.428 6.859 ( 0.767 2.303 0.000) 2.428 6.904 ( -0.468 -2.206 0.000) 2.255 6.904 ( 0.469 -2.206 0.000) 2.255 ======================= Grid point 91 (29/56) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 0.000 0.000 12.339) 12.339 0.317 ( 0.000 0.000 13.143) 13.143 0.549 ( 0.000 0.000 -9.283) 9.283 0.584 ( 0.000 0.000 -9.966) 9.966 0.612 ( 0.000 0.000 25.316) 25.316 0.903 ( 0.000 0.000 2.942) 2.942 0.947 ( 0.000 0.000 -1.069) 1.069 0.959 ( 0.000 0.000 4.046) 4.046 1.014 ( 0.000 0.000 4.095) 4.095 1.041 ( 0.000 0.000 -4.406) 4.406 1.066 ( 0.000 0.000 0.416) 0.416 1.077 ( 0.000 0.000 -0.439) 0.439 1.104 ( 0.000 0.000 -6.855) 6.855 1.161 ( 0.000 0.000 -15.778) 15.778 1.413 ( 0.000 0.000 2.285) 2.285 1.515 ( 0.000 0.000 -4.855) 4.855 1.683 ( 0.000 0.000 0.077) 0.077 1.685 ( 0.000 0.000 -0.062) 0.062 1.737 ( 0.000 0.000 3.488) 3.488 1.804 ( 0.000 0.000 -1.749) 1.749 1.869 ( 0.000 0.000 7.587) 7.587 1.982 ( 0.000 0.000 -2.894) 2.894 2.541 ( 0.000 0.000 3.693) 3.693 2.626 ( 0.000 0.000 -3.077) 3.077 2.736 ( 0.000 0.000 0.829) 0.829 2.759 ( 0.000 0.000 -0.997) 0.997 2.820 ( 0.000 0.000 1.130) 1.130 2.838 ( 0.000 0.000 -0.478) 0.478 3.014 ( 0.000 0.000 2.841) 2.841 3.101 ( 0.000 0.000 0.645) 0.645 3.115 ( 0.000 0.000 -0.440) 0.440 3.129 ( 0.000 0.000 -6.482) 6.482 3.358 ( 0.000 0.000 0.620) 0.620 3.361 ( 0.000 0.000 0.750) 0.750 3.577 ( 0.000 0.000 0.134) 0.134 3.580 ( 0.000 0.000 -0.103) 0.103 3.873 ( 0.000 0.000 0.439) 0.439 3.885 ( 0.000 0.000 -0.522) 0.522 3.970 ( 0.000 0.000 4.298) 4.298 4.080 ( 0.000 0.000 -4.842) 4.842 4.701 ( 0.000 0.000 9.438) 9.438 4.765 ( 0.000 0.000 4.505) 4.505 4.959 ( 0.000 0.000 0.409) 0.409 4.970 ( 0.000 0.000 -0.392) 0.392 5.041 ( 0.000 0.000 -6.623) 6.623 5.071 ( 0.000 0.000 -9.288) 9.288 5.417 ( 0.000 0.000 5.673) 5.673 5.527 ( 0.000 0.000 -3.640) 3.640 5.569 ( 0.000 0.000 0.024) 0.024 5.570 ( 0.000 0.000 -0.023) 0.023 5.757 ( 0.000 0.000 4.694) 4.694 5.856 ( 0.000 0.000 -3.535) 3.535 6.481 ( 0.000 0.000 0.541) 0.541 6.494 ( 0.000 0.000 -0.492) 0.492 6.677 ( 0.000 0.000 1.159) 1.159 6.691 ( 0.000 0.000 -0.047) 0.047 7.055 ( 0.000 0.000 1.455) 1.455 7.059 ( 0.000 0.000 0.740) 0.740 7.134 ( 0.000 0.000 -0.454) 0.454 7.159 ( 0.000 0.000 -2.018) 2.018 ======================= Grid point 92 (30/56) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.306 ( 4.374 0.000 9.664) 10.608 0.445 ( 10.992 0.000 8.398) 13.833 0.550 ( 0.786 0.000 -9.962) 9.993 0.641 ( 5.348 0.000 -7.873) 9.517 0.744 ( 9.728 0.000 18.641) 21.027 0.909 ( 0.367 0.000 2.042) 2.075 0.911 ( -4.649 0.000 3.329) 5.718 0.939 ( -0.911 0.000 -0.702) 1.150 1.012 ( -3.350 0.000 -4.217) 5.386 1.035 ( 3.515 0.000 4.656) 5.834 1.073 ( 0.938 0.000 0.686) 1.162 1.085 ( -2.761 0.000 -6.434) 7.002 1.089 ( 1.322 0.000 -0.594) 1.449 1.255 ( 8.211 0.000 -13.741) 16.008 1.489 ( 6.928 0.000 -0.126) 6.929 1.544 ( 3.142 0.000 -3.603) 4.780 1.657 ( -2.711 0.000 0.035) 2.712 1.657 ( -2.809 0.000 -0.023) 2.809 1.704 ( -2.821 0.000 3.279) 4.325 1.758 ( -3.465 0.000 -0.241) 3.473 1.863 ( -1.646 0.000 4.400) 4.698 1.887 ( -4.596 0.000 3.358) 5.692 2.554 ( 0.468 0.000 2.629) 2.670 2.593 ( -5.635 0.000 -0.264) 5.641 2.719 ( -8.470 0.000 -0.490) 8.484 2.738 ( -3.234 0.000 -2.328) 3.985 2.760 ( 2.516 0.000 0.882) 2.667 2.784 ( 2.639 0.000 -1.054) 2.841 3.047 ( 2.570 0.000 1.506) 2.979 3.079 ( -2.352 0.000 0.396) 2.385 3.087 ( -2.774 0.000 -0.204) 2.782 3.105 ( -0.314 0.000 -2.546) 2.565 3.467 ( 12.005 0.000 7.215) 14.006 3.587 ( 0.770 0.000 0.202) 0.796 3.592 ( 1.486 0.000 -0.175) 1.496 3.722 ( 16.170 0.000 -16.879) 23.375 3.829 ( -4.222 0.000 0.611) 4.266 3.845 ( -3.831 0.000 -0.671) 3.890 3.966 ( -0.637 0.000 4.001) 4.052 4.076 ( -0.609 0.000 -5.091) 5.128 4.711 ( 1.914 0.000 9.888) 10.072 4.886 ( 9.227 0.000 2.569) 9.578 5.019 ( 5.820 0.000 0.349) 5.830 5.027 ( 5.686 0.000 -0.337) 5.696 5.030 ( -0.181 0.000 -6.050) 6.053 5.122 ( 2.266 0.000 -5.419) 5.874 5.373 ( -2.726 0.000 6.614) 7.153 5.542 ( -2.876 0.000 0.006) 2.876 5.542 ( -2.923 0.000 -0.005) 2.923 5.557 ( 2.559 0.000 -10.861) 11.158 5.759 ( 0.599 0.000 4.774) 4.811 5.903 ( 3.592 0.000 -6.456) 7.388 6.468 ( -1.184 0.000 0.356) 1.236 6.474 ( -1.888 0.000 -0.004) 1.888 6.645 ( -4.301 0.000 2.924) 5.201 6.654 ( -3.374 0.000 1.385) 3.647 6.963 ( -5.357 0.000 4.995) 7.324 7.006 ( -3.379 0.000 0.329) 3.395 7.130 ( 0.453 0.000 0.978) 1.077 7.160 ( -0.557 0.000 -1.403) 1.509 ======================= Grid point 93 (31/56) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 9.528 0.000 3.268) 10.073 0.594 ( 3.661 0.000 -6.116) 7.128 0.657 ( 10.416 0.000 3.836) 11.100 0.754 ( 5.909 0.000 -4.003) 7.137 0.807 ( -5.274 0.000 1.278) 5.427 0.862 ( 2.545 0.000 7.624) 8.037 0.897 ( -2.218 0.000 0.720) 2.332 0.910 ( -2.245 0.000 -0.366) 2.275 0.913 ( -6.150 0.000 -6.550) 8.985 1.004 ( -4.905 0.000 -4.195) 6.454 1.110 ( 2.798 0.000 0.711) 2.887 1.125 ( 2.216 0.000 -0.522) 2.276 1.202 ( 12.609 0.000 8.967) 15.473 1.423 ( 8.796 0.000 -9.227) 12.748 1.587 ( -1.655 0.000 2.175) 2.733 1.590 ( -3.746 0.000 0.041) 3.746 1.591 ( -3.698 0.000 -0.041) 3.698 1.618 ( 3.071 0.000 -1.330) 3.346 1.668 ( 1.875 0.000 1.552) 2.434 1.714 ( -0.303 0.000 -0.926) 0.975 1.811 ( -2.300 0.000 2.614) 3.482 1.837 ( -1.907 0.000 0.976) 2.142 2.449 ( -7.365 0.000 0.780) 7.407 2.477 ( -7.639 0.000 -1.386) 7.764 2.655 ( 1.179 0.000 2.239) 2.530 2.710 ( -0.950 0.000 -2.050) 2.260 2.826 ( 4.343 0.000 0.955) 4.446 2.852 ( 4.353 0.000 -1.119) 4.495 3.011 ( -4.596 0.000 0.549) 4.629 3.023 ( -3.919 0.000 -0.454) 3.945 3.087 ( 1.514 0.000 -0.151) 1.522 3.107 ( 0.137 0.000 -1.327) 1.334 3.610 ( 1.662 0.000 0.773) 1.833 3.629 ( 2.300 0.000 -0.751) 2.419 3.680 ( 9.820 0.000 7.258) 12.211 3.738 ( -4.738 0.000 0.972) 4.837 3.762 ( -4.410 0.000 -0.941) 4.509 3.902 ( 3.508 0.000 -9.735) 10.348 3.939 ( -0.859 0.000 1.634) 1.846 4.051 ( -2.045 0.000 -5.789) 6.140 4.772 ( 4.480 0.000 10.872) 11.759 4.969 ( -2.686 0.000 1.140) 2.918 5.065 ( 3.776 0.000 1.699) 4.141 5.130 ( 0.116 0.000 -3.357) 3.359 5.154 ( 7.746 0.000 0.230) 7.749 5.159 ( 7.574 0.000 -0.224) 7.578 5.373 ( 3.160 0.000 5.116) 6.013 5.463 ( -5.217 0.000 0.042) 5.217 5.464 ( -5.148 0.000 -0.041) 5.148 5.568 ( -2.531 0.000 -4.972) 5.580 5.807 ( 4.631 0.000 -5.946) 7.537 5.944 ( 0.069 0.000 -10.812) 10.813 6.438 ( -1.270 0.000 1.519) 1.980 6.449 ( -0.806 0.000 0.206) 0.832 6.551 ( -4.009 0.000 5.751) 7.010 6.579 ( -4.167 0.000 1.809) 4.543 6.927 ( 0.429 0.000 3.143) 3.172 6.964 ( -1.241 0.000 0.147) 1.250 7.133 ( -0.072 0.000 -0.024) 0.076 7.146 ( -0.827 0.000 -1.059) 1.344 ======================= Grid point 94 (32/56) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -5.053 0.000 2.924) 5.838 0.607 ( 5.053 0.000 2.924) 5.838 0.784 ( -4.861 0.000 -5.995) 7.718 0.784 ( 4.861 0.000 -5.995) 7.718 0.814 ( -5.608 0.000 1.122) 5.719 0.814 ( 5.608 0.000 1.122) 5.719 0.853 ( -3.428 0.000 -1.070) 3.591 0.853 ( 3.428 0.000 -1.070) 3.591 0.921 ( -3.488 0.000 -0.725) 3.562 0.921 ( 3.488 0.000 -0.725) 3.562 1.149 ( -0.439 0.000 0.021) 0.440 1.149 ( 0.439 0.000 0.021) 0.440 1.437 ( -10.832 0.000 6.526) 12.646 1.437 ( 10.832 0.000 6.526) 12.646 1.548 ( -0.064 0.000 -0.006) 0.065 1.548 ( 0.064 0.000 -0.006) 0.065 1.576 ( -5.742 0.000 -3.432) 6.690 1.576 ( 5.742 0.000 -3.432) 6.690 1.722 ( -1.569 0.000 0.460) 1.635 1.722 ( 1.569 0.000 0.460) 1.635 1.809 ( -1.598 0.000 -0.311) 1.628 1.809 ( 1.598 0.000 -0.311) 1.628 2.379 ( -1.063 0.000 -0.470) 1.162 2.379 ( 1.063 0.000 -0.470) 1.162 2.687 ( -1.580 0.000 0.346) 1.617 2.687 ( 1.580 0.000 0.346) 1.617 2.916 ( -4.615 0.000 0.738) 4.674 2.916 ( 4.615 0.000 0.738) 4.674 2.942 ( -4.258 0.000 -0.804) 4.334 2.942 ( 4.258 0.000 -0.804) 4.334 3.105 ( -0.430 0.000 -0.836) 0.940 3.105 ( 0.430 0.000 -0.836) 0.940 3.651 ( -2.200 0.000 0.625) 2.287 3.651 ( 2.200 0.000 0.625) 2.287 3.693 ( -2.313 0.000 -0.567) 2.381 3.693 ( 2.313 0.000 -0.567) 2.381 3.833 ( -6.487 0.000 4.730) 8.029 3.833 ( 6.487 0.000 4.730) 8.029 3.999 ( -3.426 0.000 -7.384) 8.140 3.999 ( 3.426 0.000 -7.384) 8.140 4.873 ( -5.915 0.000 9.244) 10.975 4.873 ( 5.915 0.000 9.244) 10.975 5.117 ( -1.934 0.000 -3.412) 3.922 5.117 ( 1.934 0.000 -3.412) 3.922 5.262 ( -0.281 0.000 0.004) 0.281 5.262 ( 0.281 0.000 0.004) 0.281 5.383 ( -0.155 0.000 -0.002) 0.155 5.383 ( 0.155 0.000 -0.002) 0.155 5.475 ( -6.373 0.000 3.536) 7.289 5.475 ( 6.373 0.000 3.536) 7.289 5.901 ( -4.332 0.000 -12.463) 13.194 5.901 ( 4.332 0.000 -12.463) 13.194 6.434 ( -0.723 0.000 1.785) 1.926 6.434 ( 0.723 0.000 1.785) 1.926 6.523 ( -1.167 0.000 3.494) 3.684 6.523 ( 1.167 0.000 3.494) 3.684 6.945 ( -1.029 0.000 1.352) 1.699 6.945 ( 1.029 0.000 1.352) 1.699 7.134 ( -0.331 0.000 -0.733) 0.804 7.134 ( 0.331 0.000 -0.733) 0.804 ======================= Grid point 98 (33/56) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 0.000 6.722 10.037) 12.080 0.412 ( 0.000 9.855 7.861) 12.606 0.601 ( 0.000 4.631 -7.357) 8.694 0.633 ( 0.000 3.918 -9.764) 10.521 0.790 ( 0.000 13.627 16.616) 21.489 0.949 ( 0.000 3.950 2.149) 4.497 0.967 ( 0.000 1.308 2.278) 2.627 1.002 ( 0.000 4.676 -0.013) 4.676 1.024 ( 0.000 1.973 4.291) 4.722 1.049 ( 0.000 0.334 -3.548) 3.564 1.092 ( 0.000 1.118 -4.576) 4.711 1.141 ( 0.000 4.153 -3.128) 5.200 1.210 ( 0.000 12.017 -1.280) 12.085 1.246 ( 0.000 8.184 -6.403) 10.391 1.424 ( 0.000 2.528 -0.795) 2.650 1.500 ( 0.000 -0.832 -4.213) 4.294 1.709 ( 0.000 -3.776 3.640) 5.245 1.748 ( 0.000 -4.172 1.844) 4.561 1.765 ( 0.000 4.463 1.635) 4.753 1.796 ( 0.000 3.241 -1.714) 3.666 1.865 ( 0.000 3.264 2.482) 4.100 1.873 ( 0.000 6.158 1.976) 6.467 2.530 ( 0.000 -0.727 2.912) 3.002 2.599 ( 0.000 -2.241 -2.584) 3.420 2.708 ( 0.000 -3.388 0.598) 3.441 2.736 ( 0.000 -1.623 -2.087) 2.643 2.861 ( 0.000 0.787 0.513) 0.939 2.870 ( 0.000 2.975 -0.167) 2.979 2.996 ( 0.000 -1.031 3.671) 3.813 3.106 ( 0.000 -2.045 -4.525) 4.965 3.141 ( 0.000 3.686 0.379) 3.706 3.151 ( 0.000 2.933 -0.640) 3.002 3.418 ( 0.000 5.492 1.314) 5.647 3.473 ( 0.000 7.012 -3.568) 7.868 3.622 ( 0.000 2.848 2.303) 3.663 3.704 ( 0.000 8.271 -5.249) 9.796 3.867 ( 0.000 1.736 3.829) 4.204 3.923 ( 0.000 3.077 -1.053) 3.252 4.080 ( 0.000 8.878 2.322) 9.176 4.154 ( 0.000 7.257 -3.636) 8.117 4.576 ( 0.000 -6.869 -1.006) 6.942 4.634 ( 0.000 -15.361 -3.833) 15.832 4.721 ( 0.000 2.473 7.921) 8.298 4.914 ( 0.000 -4.956 -7.173) 8.719 5.333 ( 0.000 -0.301 6.152) 6.159 5.341 ( 0.000 2.897 3.779) 4.762 5.394 ( 0.000 9.318 -0.999) 9.371 5.537 ( 0.000 8.390 -11.797) 14.476 5.656 ( 0.000 7.090 0.361) 7.099 5.663 ( 0.000 2.369 0.220) 2.379 5.792 ( 0.000 8.055 -0.222) 8.058 5.867 ( 0.000 2.725 -4.229) 5.031 6.466 ( 0.000 -1.441 0.496) 1.524 6.478 ( 0.000 -1.647 -0.358) 1.686 6.643 ( 0.000 -3.415 1.516) 3.737 6.652 ( 0.000 -3.661 1.514) 3.961 6.980 ( 0.000 -7.050 4.372) 8.295 7.012 ( 0.000 -4.056 -0.093) 4.057 7.056 ( 0.000 -2.821 4.012) 4.905 7.134 ( 0.000 -2.278 -2.498) 3.381 ======================= Grid point 99 (34/56) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( 0.943 6.697 9.631) 11.768 0.473 ( 6.439 4.531 8.209) 11.374 0.589 ( 0.272 3.924 -7.446) 8.421 0.687 ( 4.584 3.619 -8.209) 10.075 0.873 ( 4.331 8.015 9.288) 13.010 0.919 ( -4.557 1.204 2.387) 5.283 0.948 ( -0.578 3.267 1.541) 3.659 0.987 ( -1.496 4.244 -0.395) 4.518 1.015 ( -3.155 0.633 -3.368) 4.658 1.059 ( 4.913 3.681 4.932) 7.874 1.073 ( -1.943 0.888 -4.263) 4.769 1.154 ( 1.248 5.319 -1.206) 5.595 1.225 ( 2.365 11.803 0.660) 12.056 1.316 ( 6.052 6.413 -6.901) 11.197 1.485 ( 5.077 1.369 -1.813) 5.562 1.519 ( 1.551 -1.224 -2.839) 3.459 1.672 ( -2.689 -2.233 2.612) 4.363 1.696 ( -2.864 -1.430 1.308) 3.458 1.773 ( -0.382 4.938 1.315) 5.124 1.804 ( -0.267 3.599 -0.985) 3.741 1.853 ( -0.856 4.489 2.191) 5.068 1.864 ( -0.748 6.395 1.580) 6.630 2.534 ( -0.402 -1.693 1.656) 2.402 2.560 ( -4.591 -2.319 -0.448) 5.163 2.687 ( -2.588 -1.197 0.468) 2.890 2.720 ( -1.314 -1.003 -2.272) 2.809 2.823 ( -0.628 2.348 0.990) 2.624 2.846 ( -0.784 4.506 -0.858) 4.653 3.018 ( 1.725 -1.807 2.095) 3.260 3.087 ( -0.719 -0.502 -3.040) 3.164 3.122 ( -2.550 2.743 -0.001) 3.746 3.124 ( -1.758 2.612 -0.308) 3.164 3.464 ( 6.375 2.420 6.046) 9.114 3.598 ( 3.350 0.751 -3.164) 4.669 3.677 ( 4.505 3.209 -0.107) 5.533 3.756 ( 3.766 7.023 -7.004) 10.610 3.881 ( 1.158 2.747 3.896) 4.906 3.965 ( 4.494 5.517 -3.993) 8.159 4.047 ( -2.915 9.128 2.529) 9.910 4.137 ( -1.651 7.522 -4.358) 8.849 4.611 ( 4.716 -10.955 2.580) 12.203 4.698 ( 4.808 -14.958 -2.663) 15.936 4.712 ( -0.307 -0.124 7.245) 7.253 4.903 ( -0.324 -6.654 -7.596) 10.103 5.309 ( -2.715 -3.335 4.540) 6.254 5.363 ( 0.479 1.537 2.031) 2.591 5.408 ( 3.670 14.227 2.007) 14.829 5.571 ( -0.042 5.936 -5.054) 7.796 5.589 ( -2.634 5.537 -1.301) 6.269 5.658 ( -1.434 4.442 -4.121) 6.227 5.829 ( 3.200 8.847 -1.390) 9.510 5.901 ( 2.969 2.554 -4.853) 6.236 6.455 ( -1.076 -1.273 0.328) 1.699 6.460 ( -1.680 -1.378 0.055) 2.174 6.597 ( -5.313 -4.446 4.399) 8.207 6.613 ( -3.150 -3.630 1.389) 5.003 6.922 ( -2.713 -3.047 4.835) 6.326 6.972 ( -2.339 -2.806 -0.114) 3.655 7.095 ( 1.596 -2.955 1.361) 3.624 7.135 ( -0.178 -2.270 -1.786) 2.894 ======================= Grid point 100 (35/56) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 9.125 2.642 3.720) 10.202 0.589 ( 4.850 0.425 -1.186) 5.011 0.655 ( 6.618 1.105 3.232) 7.448 0.779 ( 3.559 1.852 -4.097) 5.734 0.823 ( -3.732 1.984 -0.050) 4.227 0.900 ( -4.064 1.773 -1.582) 4.708 0.908 ( -0.654 1.689 1.172) 2.158 0.936 ( -3.075 2.374 -1.830) 4.294 0.957 ( -2.621 4.060 0.408) 4.849 1.019 ( -3.423 2.038 -2.895) 4.925 1.160 ( 3.905 3.462 2.515) 5.793 1.186 ( 2.053 5.735 -0.102) 6.092 1.334 ( 8.048 11.775 3.433) 14.670 1.426 ( 4.575 1.071 -3.209) 5.690 1.507 ( -2.741 -1.888 1.503) 3.653 1.558 ( 1.044 0.010 -3.455) 3.610 1.647 ( 0.247 -1.175 2.207) 2.513 1.678 ( 1.530 -0.334 0.099) 1.569 1.754 ( -1.540 3.998 0.456) 4.308 1.770 ( -3.307 3.434 -0.364) 4.781 1.855 ( 1.392 8.817 0.727) 8.956 1.862 ( 0.999 10.168 0.382) 10.224 2.449 ( -5.727 0.272 0.691) 5.775 2.473 ( -5.518 -0.258 -1.112) 5.635 2.661 ( 0.595 1.065 1.545) 1.968 2.701 ( -0.792 -0.295 -1.639) 1.844 2.859 ( 3.659 0.494 0.508) 3.727 2.871 ( 3.033 2.996 -0.379) 4.280 3.019 ( -2.496 0.298 1.254) 2.809 3.047 ( -4.229 2.201 -0.520) 4.796 3.089 ( 0.371 0.325 -0.720) 0.873 3.105 ( -0.075 0.042 -1.626) 1.628 3.585 ( 6.031 0.454 4.044) 7.275 3.650 ( 2.795 1.448 -1.055) 3.320 3.730 ( 0.854 2.418 0.261) 2.577 3.769 ( -1.914 4.286 -3.044) 5.595 3.898 ( 0.774 8.019 4.464) 9.210 3.965 ( -3.104 7.162 5.381) 9.481 4.058 ( 2.119 9.443 -9.198) 13.351 4.103 ( -1.571 7.236 -6.012) 9.538 4.712 ( 1.806 -5.082 8.750) 10.279 4.751 ( 5.780 -15.735 2.736) 16.984 4.763 ( 3.126 -12.354 2.401) 12.968 4.918 ( 0.948 -10.965 -6.936) 13.009 5.270 ( -0.428 -1.170 3.845) 4.042 5.363 ( 0.672 2.278 -3.528) 4.253 5.462 ( -6.117 -0.874 3.851) 7.281 5.511 ( 4.851 13.380 4.299) 14.868 5.570 ( -3.053 7.189 -4.139) 8.840 5.652 ( 0.150 7.660 -5.078) 9.191 5.894 ( 3.453 8.393 -5.260) 10.490 5.949 ( 1.509 3.223 -6.564) 7.467 6.424 ( -1.462 -1.283 1.578) 2.504 6.438 ( -0.814 -1.082 0.160) 1.364 6.498 ( -3.977 -4.681 5.846) 8.479 6.538 ( -4.152 -3.706 1.179) 5.689 6.907 ( 0.525 -1.791 2.642) 3.234 6.940 ( -1.084 -2.179 0.020) 2.434 7.111 ( 0.392 -2.027 0.058) 2.065 7.127 ( -0.561 -1.823 -1.162) 2.233 ======================= Grid point 101 (36/56) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -4.400 2.333 2.547) 5.594 0.626 ( 4.400 2.333 2.547) 5.594 0.748 ( -5.261 -2.852 -1.723) 6.227 0.748 ( 5.261 -2.852 -1.723) 6.227 0.839 ( -3.739 1.851 -2.442) 4.834 0.839 ( 3.739 1.851 -2.442) 4.834 0.890 ( -2.673 3.654 -0.191) 4.532 0.890 ( 2.673 3.654 -0.191) 4.532 0.956 ( -2.840 3.057 -1.005) 4.292 0.956 ( 2.840 3.057 -1.005) 4.292 1.207 ( -0.737 4.449 0.738) 4.570 1.207 ( 0.737 4.449 0.738) 4.570 1.434 ( -2.432 0.288 1.861) 3.076 1.434 ( 2.432 0.288 1.861) 3.076 1.525 ( -3.958 2.680 0.214) 4.785 1.525 ( 3.958 2.680 0.214) 4.785 1.685 ( -3.546 2.003 -0.524) 4.106 1.685 ( 3.546 2.003 -0.524) 4.106 1.724 ( -1.621 0.392 0.273) 1.690 1.724 ( 1.621 0.392 0.273) 1.690 1.881 ( -0.235 11.447 -0.041) 11.449 1.881 ( 0.235 11.447 -0.041) 11.449 2.396 ( -1.028 1.799 -0.510) 2.134 2.396 ( 1.028 1.799 -0.510) 2.134 2.683 ( -1.211 0.121 0.188) 1.232 2.683 ( 1.211 0.121 0.188) 1.232 2.927 ( -1.016 0.166 -0.279) 1.067 2.927 ( 1.016 0.166 -0.279) 1.067 2.970 ( -1.490 2.597 0.795) 3.098 2.970 ( 1.490 2.597 0.795) 3.098 3.102 ( -0.478 -0.097 -1.358) 1.443 3.102 ( 0.478 -0.097 -1.358) 1.443 3.683 ( -2.588 2.017 0.197) 3.287 3.683 ( 2.588 2.017 0.197) 3.287 3.718 ( -0.130 2.360 0.006) 2.364 3.718 ( 0.130 2.360 0.006) 2.364 3.920 ( -1.712 8.208 5.527) 10.043 3.920 ( 1.712 8.208 5.527) 10.043 4.081 ( -0.910 8.317 -7.862) 11.481 4.081 ( 0.910 8.317 -7.862) 11.481 4.746 ( -1.736 -9.503 6.443) 11.612 4.746 ( 1.736 -9.503 6.443) 11.612 4.887 ( -4.691 -14.117 -0.875) 14.902 4.887 ( 4.691 -14.117 -0.875) 14.902 5.314 ( -4.795 -1.084 2.662) 5.591 5.314 ( 4.795 -1.084 2.662) 5.591 5.460 ( -4.998 4.272 -4.052) 7.723 5.460 ( 4.998 4.272 -4.052) 7.723 5.619 ( -3.612 11.302 0.821) 11.893 5.619 ( 3.612 11.302 0.821) 11.893 5.947 ( -1.754 5.773 -7.553) 9.667 5.947 ( 1.754 5.773 -7.553) 9.667 6.418 ( -0.879 -1.638 2.623) 3.215 6.418 ( 0.879 -1.638 2.623) 3.215 6.478 ( -1.666 -3.876 2.078) 4.703 6.478 ( 1.666 -3.876 2.078) 4.703 6.923 ( -0.901 -2.038 1.131) 2.499 6.923 ( 0.901 -2.038 1.131) 2.499 7.117 ( -0.377 -1.624 -0.698) 1.807 7.117 ( 0.377 -1.624 -0.698) 1.807 ======================= Grid point 105 (37/56) ======================= q-point: ( 0.00 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.000 9.848 4.053) 10.649 0.611 ( 0.000 9.267 3.002) 9.741 0.701 ( 0.000 4.921 -3.124) 5.829 0.719 ( 0.000 5.032 -7.877) 9.347 0.954 ( 0.000 2.774 4.679) 5.440 1.031 ( 0.000 3.931 2.546) 4.683 1.038 ( 0.000 5.455 1.300) 5.608 1.045 ( 0.000 -0.335 -3.721) 3.736 1.106 ( 0.000 5.300 0.118) 5.302 1.125 ( 0.000 1.899 -1.361) 2.336 1.132 ( 0.000 8.520 4.491) 9.632 1.237 ( 0.000 4.429 -3.038) 5.371 1.348 ( 0.000 2.702 3.237) 4.216 1.436 ( 0.000 4.555 -3.965) 6.039 1.538 ( 0.000 8.090 0.088) 8.091 1.550 ( 0.000 5.163 -0.585) 5.196 1.644 ( 0.000 1.064 0.873) 1.376 1.657 ( 0.000 -1.990 0.566) 2.069 1.865 ( 0.000 6.222 -0.037) 6.222 1.872 ( 0.000 9.410 -0.622) 9.431 2.103 ( 0.000 15.653 0.675) 15.667 2.118 ( 0.000 15.448 -0.476) 15.455 2.508 ( 0.000 -1.256 1.972) 2.338 2.553 ( 0.000 -2.050 -1.599) 2.600 2.648 ( 0.000 -2.261 1.465) 2.694 2.684 ( 0.000 -3.033 -1.486) 3.377 2.884 ( 0.000 1.523 0.466) 1.593 2.900 ( 0.000 -0.376 -0.846) 0.926 3.034 ( 0.000 5.832 2.384) 6.300 3.097 ( 0.000 2.118 -2.688) 3.422 3.216 ( 0.000 3.295 0.386) 3.317 3.221 ( 0.000 3.945 -0.031) 3.945 3.543 ( 0.000 6.561 1.963) 6.848 3.582 ( 0.000 4.575 -0.973) 4.678 3.627 ( 0.000 -2.913 4.438) 5.309 3.724 ( 0.000 -3.781 -2.214) 4.382 3.975 ( 0.000 1.764 0.019) 1.764 4.017 ( 0.000 8.087 -5.227) 9.629 4.265 ( 0.000 10.484 3.654) 11.102 4.310 ( 0.000 1.996 0.687) 2.111 4.404 ( 0.000 -1.890 -3.068) 3.604 4.473 ( 0.000 -4.951 -8.867) 10.155 4.854 ( 0.000 10.439 3.040) 10.873 4.895 ( 0.000 4.305 0.208) 4.310 5.200 ( 0.000 -8.862 4.028) 9.734 5.224 ( 0.000 -9.563 3.204) 10.086 5.495 ( 0.000 -1.945 1.559) 2.492 5.553 ( 0.000 -5.655 -1.647) 5.890 5.801 ( 0.000 10.058 -2.084) 10.272 5.815 ( 0.000 9.048 -0.827) 9.086 6.004 ( 0.000 9.951 -4.526) 10.932 6.014 ( 0.000 10.431 -4.541) 11.377 6.428 ( 0.000 -2.303 0.395) 2.337 6.434 ( 0.000 -2.613 0.094) 2.615 6.559 ( 0.000 -4.339 3.067) 5.314 6.586 ( 0.000 -2.220 1.704) 2.799 6.891 ( 0.000 -2.251 3.343) 4.030 6.935 ( 0.000 -3.221 -0.862) 3.334 7.000 ( 0.000 -3.127 3.444) 4.652 7.078 ( 0.000 -3.275 -2.624) 4.197 ======================= Grid point 106 (38/56) ======================= q-point: ( 0.17 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -2.088 9.699 4.838) 11.038 0.615 ( 1.601 8.443 3.207) 9.172 0.684 ( -0.072 5.297 -3.407) 6.299 0.765 ( 3.361 4.342 -6.723) 8.681 0.937 ( -2.155 1.862 2.833) 4.017 0.991 ( -3.388 3.731 1.847) 5.367 1.012 ( -2.856 2.405 -1.628) 4.073 1.025 ( -1.845 1.227 -0.768) 2.345 1.081 ( -1.848 3.968 0.224) 4.383 1.114 ( -0.920 3.944 -1.551) 4.336 1.187 ( 4.212 7.399 3.211) 9.099 1.252 ( 1.108 3.874 -1.687) 4.368 1.373 ( 2.786 1.749 3.059) 4.492 1.453 ( 1.489 2.485 -3.426) 4.487 1.562 ( 1.951 8.512 1.281) 8.826 1.584 ( 2.725 4.354 -0.402) 5.152 1.634 ( -0.635 2.227 0.615) 2.396 1.653 ( -0.233 -1.112 -0.056) 1.138 1.844 ( -2.021 5.318 0.472) 5.709 1.863 ( -1.162 7.347 -1.092) 7.518 2.113 ( 1.365 16.793 0.733) 16.864 2.132 ( 1.400 16.428 -0.740) 16.504 2.504 ( -0.634 -0.687 1.200) 1.521 2.528 ( -2.320 -0.402 -0.685) 2.452 2.669 ( 1.939 -0.824 1.047) 2.353 2.696 ( 0.960 -1.399 -1.231) 2.096 2.869 ( -1.291 2.569 1.053) 3.063 2.905 ( 0.335 0.717 -1.957) 2.111 3.021 ( -0.434 3.581 2.527) 4.404 3.083 ( -0.532 1.059 -2.589) 2.847 3.173 ( -4.022 2.063 0.444) 4.542 3.184 ( -3.498 2.829 -0.449) 4.521 3.550 ( 2.815 5.251 4.094) 7.229 3.619 ( 2.435 0.349 -0.250) 2.473 3.704 ( 4.885 0.233 0.730) 4.945 3.785 ( 4.015 -3.181 -2.770) 5.823 4.009 ( 2.931 4.889 -0.130) 5.702 4.031 ( 3.080 4.653 -1.675) 5.826 4.255 ( -1.403 10.583 2.862) 11.053 4.301 ( -1.022 5.136 -1.593) 5.473 4.415 ( 2.399 -6.065 0.365) 6.532 4.527 ( 4.323 -4.923 -7.190) 9.727 4.795 ( -4.768 7.390 2.972) 9.284 4.847 ( -4.464 4.471 -0.851) 6.375 5.195 ( 0.032 -7.000 3.764) 7.947 5.268 ( 3.019 -8.039 -1.321) 8.688 5.494 ( -3.574 -4.734 2.093) 6.290 5.531 ( 0.921 -5.079 1.236) 5.308 5.778 ( -2.376 9.696 -3.031) 10.432 5.815 ( 1.289 10.690 -3.866) 11.440 6.008 ( 2.568 9.464 0.651) 9.828 6.086 ( 4.001 11.186 -5.623) 13.144 6.421 ( -0.759 -2.108 0.276) 2.257 6.423 ( -1.111 -2.167 0.322) 2.456 6.509 ( -5.159 -3.979 4.394) 7.858 6.542 ( -3.765 -2.557 1.388) 4.758 6.875 ( -0.981 -1.678 2.691) 3.320 6.912 ( -1.576 -3.053 -0.428) 3.462 7.033 ( 2.125 -3.197 1.652) 4.179 7.080 ( 0.150 -3.122 -2.008) 3.715 ======================= Grid point 107 (39/56) ======================= q-point: ( 0.33 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 4.837 5.037 4.951) 8.560 0.647 ( 1.857 4.935 -1.295) 5.430 0.716 ( 2.150 4.613 1.815) 5.403 0.809 ( -0.978 1.426 -3.911) 4.277 0.881 ( -1.906 3.552 -0.261) 4.039 0.938 ( -2.277 3.103 -2.071) 4.370 0.951 ( -2.075 2.041 0.667) 2.986 0.988 ( -1.311 2.270 -0.507) 2.670 1.039 ( -2.867 3.719 0.743) 4.754 1.082 ( -2.594 4.249 -2.022) 5.373 1.252 ( 2.362 4.958 1.267) 5.637 1.271 ( 0.936 2.420 -0.116) 2.597 1.431 ( 2.258 -0.145 1.647) 2.799 1.469 ( -0.222 1.141 -1.179) 1.656 1.598 ( 1.859 8.374 1.513) 8.710 1.620 ( 0.919 3.625 0.646) 3.795 1.641 ( 1.633 2.737 -0.093) 3.189 1.663 ( 1.490 -0.107 -0.900) 1.744 1.797 ( -2.524 4.173 0.811) 4.944 1.823 ( -2.938 5.149 -1.269) 6.062 2.162 ( 3.384 18.346 0.253) 18.657 2.171 ( 2.549 18.049 -0.439) 18.233 2.475 ( -2.435 2.569 0.134) 3.542 2.482 ( -2.231 1.895 -0.280) 2.940 2.701 ( 1.017 2.618 0.250) 2.820 2.710 ( 0.412 1.254 -0.485) 1.406 2.865 ( 1.589 0.656 1.775) 2.470 2.915 ( 0.975 1.068 -2.376) 2.781 3.024 ( -0.338 0.765 2.634) 2.763 3.081 ( -3.826 0.705 -0.862) 3.985 3.092 ( -0.395 -0.054 -0.893) 0.978 3.115 ( -2.611 0.597 -1.469) 3.055 3.630 ( 5.113 3.329 3.210) 6.894 3.676 ( 3.343 1.001 -0.058) 3.490 3.760 ( 0.873 0.928 0.123) 1.279 3.803 ( -1.822 -1.465 -2.263) 3.254 4.051 ( 2.679 9.426 3.526) 10.414 4.144 ( 5.182 1.779 -0.390) 5.493 4.206 ( -2.842 10.470 -0.157) 10.850 4.280 ( -1.235 5.315 -3.983) 6.755 4.498 ( 5.714 -8.701 4.568) 11.368 4.593 ( 1.927 -6.837 -0.034) 7.103 4.717 ( -3.018 6.644 -0.235) 7.302 4.761 ( -3.926 0.012 -2.060) 4.434 5.207 ( 1.485 -4.797 3.712) 6.244 5.329 ( 3.952 -5.810 -6.868) 9.825 5.378 ( -6.863 -4.438 4.077) 9.133 5.533 ( -3.425 -7.788 -7.620) 11.421 5.769 ( 3.107 11.767 3.920) 12.786 5.860 ( 1.899 11.048 -2.271) 11.438 6.064 ( 2.905 9.209 1.570) 9.784 6.137 ( 0.964 11.410 -4.462) 12.289 6.391 ( -2.153 -2.119 2.301) 3.797 6.403 ( -1.583 -3.137 1.131) 3.692 6.416 ( -2.621 -1.771 2.487) 4.024 6.464 ( -3.927 -2.896 0.022) 4.880 6.867 ( 0.045 -2.189 1.584) 2.703 6.887 ( -1.018 -3.035 -0.011) 3.202 7.062 ( 1.056 -2.737 0.210) 2.941 7.081 ( -0.119 -2.701 -1.206) 2.960 ======================= Grid point 108 (40/56) ======================= q-point: (-0.50 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -4.526 0.398 0.777) 4.609 0.685 ( 4.526 0.398 0.777) 4.609 0.710 ( -4.439 2.907 0.396) 5.321 0.710 ( 4.439 2.907 0.396) 5.321 0.898 ( -3.039 3.706 -0.487) 4.818 0.898 ( 3.039 3.706 -0.487) 4.818 0.963 ( -2.934 3.273 0.017) 4.395 0.963 ( 2.934 3.273 0.017) 4.395 1.023 ( -2.881 3.743 -2.006) 5.132 1.023 ( 2.881 3.743 -2.006) 5.132 1.278 ( -0.451 2.559 0.642) 2.676 1.278 ( 0.451 2.559 0.642) 2.676 1.455 ( -0.925 1.964 -0.106) 2.174 1.455 ( 0.925 1.964 -0.106) 2.174 1.622 ( -0.733 4.420 1.934) 4.880 1.622 ( 0.733 4.420 1.934) 4.880 1.681 ( -0.761 -0.093 -1.342) 1.546 1.681 ( 0.761 -0.093 -1.342) 1.546 1.774 ( -1.070 5.780 -0.135) 5.880 1.774 ( 1.070 5.780 -0.135) 5.880 2.203 ( -0.072 18.736 0.032) 18.737 2.203 ( 0.072 18.736 0.032) 18.737 2.449 ( -0.441 3.715 -0.430) 3.766 2.449 ( 0.441 3.715 -0.430) 3.766 2.711 ( -0.252 3.058 0.027) 3.068 2.711 ( 0.252 3.058 0.027) 3.068 2.917 ( -2.323 -1.130 0.196) 2.591 2.917 ( 2.323 -1.130 0.196) 2.591 3.011 ( -1.599 1.269 0.939) 2.247 3.011 ( 1.599 1.269 0.939) 2.247 3.100 ( -0.344 -0.353 -1.792) 1.858 3.100 ( 0.344 -0.353 -1.792) 1.858 3.718 ( -1.843 1.551 0.489) 2.458 3.718 ( 1.843 1.551 0.489) 2.458 3.752 ( -0.529 0.891 0.206) 1.057 3.752 ( 0.529 0.891 0.206) 1.057 4.115 ( -3.898 9.994 4.667) 11.699 4.115 ( 3.898 9.994 4.667) 11.699 4.243 ( -2.929 4.518 -5.530) 7.718 4.243 ( 2.929 4.518 -5.530) 7.718 4.588 ( -2.756 -8.999 5.088) 10.699 4.588 ( 2.756 -8.999 5.088) 10.699 4.704 ( -1.928 1.788 -2.148) 3.395 4.704 ( 1.928 1.788 -2.148) 3.395 5.263 ( -4.691 -4.218 4.044) 7.493 5.263 ( 4.691 -4.218 4.044) 7.493 5.429 ( -6.219 -5.590 -10.029) 13.058 5.429 ( 6.219 -5.590 -10.029) 13.058 5.847 ( -3.368 11.153 3.258) 12.097 5.847 ( 3.368 11.153 3.258) 12.097 6.117 ( -2.576 9.616 -1.493) 10.066 6.117 ( 2.576 9.616 -1.493) 10.066 6.373 ( -0.688 -2.383 2.658) 3.636 6.373 ( 0.688 -2.383 2.658) 3.636 6.413 ( -1.305 -2.128 -0.522) 2.550 6.413 ( 1.305 -2.128 -0.522) 2.550 6.873 ( -0.559 -2.900 0.738) 3.045 6.873 ( 0.559 -2.900 0.738) 3.045 7.076 ( -0.431 -2.476 -0.601) 2.584 7.076 ( 0.431 -2.476 -0.601) 2.584 ======================= Grid point 112 (41/56) ======================= q-point: ( 0.00 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 0.000 8.216 0.819) 8.257 0.755 ( 0.000 5.451 0.447) 5.469 0.785 ( 0.000 4.156 -0.030) 4.157 0.830 ( 0.000 5.967 -4.526) 7.489 1.001 ( 0.000 2.477 1.242) 2.771 1.041 ( 0.000 0.028 -1.745) 1.745 1.096 ( 0.000 2.291 3.546) 4.222 1.112 ( 0.000 1.096 0.262) 1.127 1.127 ( 0.000 -2.281 -0.107) 2.283 1.186 ( 0.000 2.444 -2.682) 3.628 1.279 ( 0.000 0.434 1.631) 1.688 1.283 ( 0.000 6.500 0.978) 6.573 1.426 ( 0.000 5.676 1.261) 5.814 1.475 ( 0.000 2.606 -2.926) 3.919 1.591 ( 0.000 2.572 1.589) 3.024 1.623 ( 0.000 1.308 -1.017) 1.657 1.707 ( 0.000 4.736 2.271) 5.252 1.751 ( 0.000 6.874 -1.507) 7.038 2.063 ( 0.000 10.344 0.764) 10.373 2.083 ( 0.000 8.457 -0.864) 8.501 2.411 ( 0.000 14.646 0.240) 14.648 2.416 ( 0.000 13.794 -0.208) 13.796 2.516 ( 0.000 3.777 1.706) 4.145 2.557 ( 0.000 3.861 -1.557) 4.163 2.633 ( 0.000 1.291 0.419) 1.357 2.644 ( 0.000 -0.260 -0.451) 0.521 2.882 ( 0.000 -1.079 0.805) 1.346 2.906 ( 0.000 0.651 -1.103) 1.281 3.191 ( 0.000 9.236 -0.036) 9.236 3.195 ( 0.000 7.373 -0.423) 7.385 3.266 ( 0.000 1.301 0.574) 1.422 3.277 ( 0.000 1.211 -0.365) 1.265 3.508 ( 0.000 -7.777 4.334) 8.903 3.601 ( 0.000 -7.778 -2.988) 8.332 3.662 ( 0.000 4.755 0.943) 4.847 3.664 ( 0.000 2.963 0.663) 3.036 4.007 ( 0.000 2.346 1.061) 2.575 4.079 ( 0.000 -0.067 -4.823) 4.824 4.205 ( 0.000 -4.342 5.394) 6.925 4.403 ( 0.000 -1.563 -11.977) 12.079 4.492 ( 0.000 10.525 2.836) 10.900 4.556 ( 0.000 7.765 -2.823) 8.262 4.954 ( 0.000 -6.999 5.672) 9.009 4.969 ( 0.000 -8.249 2.887) 8.740 5.114 ( 0.000 5.934 0.371) 5.945 5.126 ( 0.000 10.022 -0.387) 10.030 5.421 ( 0.000 -3.402 0.845) 3.505 5.438 ( 0.000 -4.778 -0.261) 4.785 5.973 ( 0.000 7.415 -0.929) 7.473 5.987 ( 0.000 8.136 -0.958) 8.192 6.155 ( 0.000 6.000 -2.153) 6.374 6.180 ( 0.000 5.374 -4.985) 7.330 6.383 ( 0.000 -2.508 0.472) 2.552 6.383 ( 0.000 -2.240 0.366) 2.270 6.506 ( 0.000 -0.540 5.127) 5.155 6.572 ( 0.000 0.361 -0.512) 0.627 6.867 ( 0.000 -0.709 0.975) 1.206 6.890 ( 0.000 -1.457 -0.866) 1.695 6.942 ( 0.000 -2.400 3.545) 4.281 7.014 ( 0.000 -3.082 -2.263) 3.824 ======================= Grid point 113 (42/56) ======================= q-point: ( 0.17 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -2.137 8.155 0.901) 8.478 0.754 ( -0.447 5.246 -1.085) 5.375 0.792 ( 1.193 5.767 1.231) 6.016 0.851 ( 1.440 4.305 -4.003) 6.053 0.983 ( -1.702 2.743 1.385) 3.513 1.028 ( -2.232 -0.036 -0.886) 2.402 1.041 ( -2.844 1.077 0.616) 3.103 1.061 ( -3.890 1.074 -0.826) 4.119 1.134 ( -0.794 1.399 2.142) 2.679 1.199 ( -0.300 3.589 -2.438) 4.349 1.276 ( 0.125 -0.431 2.118) 2.165 1.291 ( 1.130 3.174 0.563) 3.416 1.433 ( 0.940 5.109 1.389) 5.378 1.482 ( 0.880 2.584 -2.578) 3.754 1.620 ( 2.399 2.478 1.129) 3.629 1.645 ( 1.874 1.647 -0.869) 2.642 1.708 ( 0.154 4.359 1.815) 4.725 1.744 ( -0.725 6.359 -1.176) 6.508 2.011 ( -4.399 8.687 0.686) 9.761 2.029 ( -4.688 6.757 -0.790) 8.262 2.447 ( 3.014 16.163 0.052) 16.442 2.451 ( 2.810 15.200 -0.214) 15.459 2.543 ( 2.264 5.771 1.160) 6.307 2.570 ( 0.978 5.147 -0.955) 5.326 2.659 ( 2.952 0.332 0.548) 3.021 2.673 ( 2.996 -0.568 -0.559) 3.100 2.892 ( 0.962 -0.943 0.390) 1.402 2.909 ( 0.185 0.934 -0.851) 1.277 3.143 ( -4.216 7.381 0.315) 8.506 3.155 ( -3.322 6.573 -0.631) 7.391 3.186 ( -6.405 -1.040 1.045) 6.573 3.212 ( -5.792 -0.534 -1.040) 5.909 3.576 ( 5.555 -3.746 2.831) 7.273 3.621 ( 2.656 -0.537 -0.455) 2.748 3.700 ( 3.731 -0.111 1.518) 4.030 3.742 ( 4.469 0.499 -1.462) 4.728 4.033 ( 3.154 1.498 1.690) 3.879 4.104 ( 2.538 -0.250 -4.289) 4.990 4.224 ( 2.006 -3.521 5.868) 7.132 4.417 ( 0.796 -2.009 -9.934) 10.167 4.469 ( -2.244 8.405 1.686) 8.861 4.501 ( -4.898 2.721 -1.216) 5.734 4.915 ( -0.941 1.355 6.898) 7.092 5.043 ( 1.237 3.874 -3.771) 5.547 5.083 ( -2.544 0.543 0.432) 2.637 5.090 ( -0.573 -3.254 0.085) 3.305 5.413 ( -2.285 -1.731 1.175) 3.098 5.437 ( 0.665 -2.196 -0.175) 2.301 5.960 ( -1.101 8.312 -1.062) 8.451 5.995 ( 1.634 7.657 -2.769) 8.304 6.162 ( 2.243 5.932 2.151) 6.696 6.244 ( 3.804 4.232 -4.903) 7.511 6.379 ( -0.296 -1.934 0.392) 1.995 6.382 ( -0.248 -1.983 0.299) 2.020 6.468 ( -3.609 0.544 4.763) 6.001 6.529 ( -3.938 0.899 -0.374) 4.056 6.852 ( -1.302 -1.018 0.679) 1.787 6.860 ( -1.936 -1.806 0.238) 2.658 6.976 ( 2.273 -2.392 1.561) 3.650 7.020 ( 0.494 -2.899 -1.742) 3.418 ======================= Grid point 114 (43/56) ======================= q-point: ( 0.33 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -0.741 7.805 2.047) 8.103 0.744 ( -0.537 4.636 -2.699) 5.391 0.814 ( 0.190 4.832 1.154) 4.972 0.842 ( -3.128 1.816 -1.164) 3.800 0.947 ( -1.096 2.638 1.299) 3.138 0.979 ( -1.408 1.393 2.152) 2.925 1.011 ( -0.790 3.252 -3.039) 4.521 1.018 ( -0.331 0.794 -0.599) 1.048 1.099 ( -2.240 2.620 1.116) 3.623 1.165 ( -3.020 3.471 -3.328) 5.678 1.289 ( 1.153 0.333 2.405) 2.688 1.313 ( 0.681 1.341 0.393) 1.554 1.464 ( 2.185 3.628 1.265) 4.420 1.504 ( 0.965 2.297 -1.751) 3.046 1.660 ( 1.689 2.954 0.869) 3.512 1.679 ( 1.600 2.150 -0.790) 2.794 1.710 ( -0.185 3.452 0.753) 3.538 1.725 ( -1.273 4.583 -0.397) 4.773 1.934 ( -3.043 7.011 0.153) 7.644 1.945 ( -3.560 5.528 -0.675) 6.610 2.502 ( 2.864 13.292 -0.031) 13.597 2.509 ( 3.050 15.133 -0.466) 15.444 2.571 ( 0.360 9.921 0.328) 9.933 2.578 ( -0.387 8.275 -0.219) 8.287 2.740 ( 4.855 1.085 0.331) 4.986 2.744 ( 4.103 1.899 -0.031) 4.521 2.896 ( -1.052 1.832 0.516) 2.175 2.915 ( 0.140 -0.382 -0.727) 0.832 3.065 ( -3.916 2.807 0.720) 4.871 3.074 ( -4.697 -1.434 0.345) 4.923 3.102 ( -2.192 1.189 -0.877) 2.644 3.109 ( -3.361 -0.094 -1.078) 3.531 3.679 ( 4.249 -0.102 1.430) 4.485 3.687 ( 4.384 1.133 0.937) 4.624 3.757 ( 1.488 -1.096 1.066) 2.134 3.783 ( 0.047 0.268 -1.273) 1.302 4.118 ( 4.975 -1.607 1.183) 5.360 4.164 ( 3.509 -0.105 -2.544) 4.335 4.277 ( 2.918 -1.454 4.980) 5.952 4.365 ( -5.858 1.127 -2.172) 6.348 4.407 ( -2.326 -1.763 1.281) 3.187 4.462 ( -0.516 -2.340 -0.559) 2.461 4.911 ( 0.174 13.274 1.545) 13.365 4.975 ( -4.237 12.604 -2.244) 13.485 5.054 ( 0.273 -10.200 1.443) 10.305 5.136 ( 0.922 -10.955 -5.476) 12.282 5.368 ( -1.320 2.764 0.944) 3.205 5.428 ( -1.815 -0.288 -3.434) 3.895 5.966 ( 2.418 8.418 3.214) 9.329 6.049 ( 2.813 8.118 -2.174) 8.863 6.197 ( 0.731 3.648 4.505) 5.843 6.290 ( 0.429 2.058 -3.609) 4.177 6.364 ( -1.557 -0.098 1.168) 1.949 6.379 ( 0.544 -0.101 -0.551) 0.781 6.403 ( -2.233 2.533 2.257) 4.062 6.452 ( -3.517 1.726 -0.802) 3.999 6.828 ( -1.018 -1.779 0.481) 2.105 6.831 ( -1.158 -2.249 0.366) 2.555 7.011 ( 1.290 -2.454 0.259) 2.784 7.027 ( 0.220 -2.636 -1.030) 2.839 ======================= Grid point 115 (44/56) ======================= q-point: (-0.50 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -2.998 3.714 0.263) 4.780 0.713 ( 2.998 3.714 0.263) 4.780 0.799 ( -0.445 4.196 -0.062) 4.220 0.799 ( 0.445 4.196 -0.062) 4.220 0.959 ( -1.269 2.261 2.094) 3.333 0.959 ( 1.269 2.261 2.094) 3.333 1.012 ( -1.043 1.822 -0.244) 2.114 1.012 ( 1.043 1.822 -0.244) 2.114 1.101 ( -2.944 3.755 -3.573) 5.961 1.101 ( 2.944 3.755 -3.573) 5.961 1.311 ( -0.835 1.162 1.471) 2.052 1.311 ( 0.835 1.162 1.471) 2.052 1.502 ( -1.331 2.545 0.000) 2.872 1.502 ( 1.331 2.545 0.000) 2.872 1.691 ( -1.690 3.819 0.539) 4.211 1.691 ( 1.690 3.819 0.539) 4.211 1.703 ( -0.973 2.200 -0.474) 2.452 1.703 ( 0.973 2.200 -0.474) 2.452 1.908 ( -0.275 5.955 -0.477) 5.980 1.908 ( 0.275 5.955 -0.477) 5.980 2.550 ( -1.140 7.017 -0.195) 7.112 2.550 ( 1.140 7.017 -0.195) 7.112 2.559 ( -0.773 16.325 -0.124) 16.344 2.559 ( 0.773 16.325 -0.124) 16.344 2.799 ( -0.641 5.402 0.010) 5.439 2.799 ( 0.641 5.402 0.010) 5.439 2.888 ( -1.779 -1.626 0.759) 2.527 2.888 ( 1.779 -1.626 0.759) 2.527 3.022 ( -0.384 0.252 -0.314) 0.557 3.022 ( 0.384 0.252 -0.314) 0.557 3.086 ( -0.488 -0.845 -0.758) 1.236 3.086 ( 0.488 -0.845 -0.758) 1.236 3.739 ( -2.088 0.531 0.563) 2.227 3.739 ( 2.088 0.531 0.563) 2.227 3.763 ( -2.071 0.416 0.595) 2.195 3.763 ( 2.071 0.416 0.595) 2.195 4.195 ( -2.216 -1.664 0.137) 2.774 4.195 ( 2.216 -1.664 0.137) 2.774 4.291 ( -1.171 -0.357 -1.461) 1.906 4.291 ( 1.171 -0.357 -1.461) 1.906 4.425 ( -3.135 -3.837 4.653) 6.797 4.425 ( 3.135 -3.837 4.653) 6.797 4.921 ( -1.359 14.090 -1.556) 14.241 4.921 ( 1.359 14.090 -1.556) 14.241 5.099 ( -3.620 -11.092 -2.237) 11.880 5.099 ( 3.620 -11.092 -2.237) 11.880 5.383 ( -2.333 2.368 -3.141) 4.574 5.383 ( 2.333 2.368 -3.141) 4.574 6.037 ( -3.873 8.066 4.520) 10.024 6.037 ( 3.873 8.066 4.520) 10.024 6.239 ( -4.238 1.951 -1.171) 4.810 6.239 ( 4.238 1.951 -1.171) 4.810 6.368 ( -1.533 0.705 1.306) 2.134 6.368 ( 1.533 0.705 1.306) 2.134 6.406 ( -1.674 2.868 -1.352) 3.586 6.406 ( 1.674 2.868 -1.352) 3.586 6.819 ( -0.066 -2.343 0.439) 2.385 6.819 ( 0.066 -2.343 0.439) 2.385 7.026 ( -0.391 -2.498 -0.475) 2.572 7.026 ( 0.391 -2.498 -0.475) 2.572 ======================= Grid point 119 (45/56) ======================= q-point: ( 0.00 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 0.000 1.943 0.113) 1.946 0.829 ( 0.000 2.403 -0.348) 2.428 0.904 ( 0.000 5.816 1.017) 5.905 0.936 ( 0.000 4.438 -1.757) 4.773 1.020 ( 0.000 -4.985 1.812) 5.304 1.046 ( 0.000 1.850 -0.445) 1.903 1.051 ( 0.000 -1.516 0.339) 1.553 1.061 ( 0.000 -5.368 -1.260) 5.514 1.126 ( 0.000 0.053 1.746) 1.747 1.210 ( 0.000 -0.087 -3.879) 3.880 1.308 ( 0.000 3.393 4.576) 5.697 1.396 ( 0.000 5.262 -2.685) 5.908 1.545 ( 0.000 5.698 -0.128) 5.699 1.549 ( 0.000 4.235 -0.603) 4.278 1.644 ( 0.000 0.701 0.204) 0.730 1.649 ( 0.000 2.749 -0.100) 2.751 1.806 ( 0.000 5.271 3.693) 6.436 1.887 ( 0.000 6.457 -2.992) 7.116 2.148 ( 0.000 -0.400 0.957) 1.037 2.164 ( 0.000 1.041 -0.408) 1.118 2.596 ( 0.000 4.556 0.207) 4.561 2.602 ( 0.000 4.518 -0.210) 4.523 2.664 ( 0.000 4.366 0.760) 4.431 2.669 ( 0.000 9.570 0.310) 9.575 2.751 ( 0.000 11.424 0.532) 11.436 2.763 ( 0.000 10.815 -0.266) 10.818 2.874 ( 0.000 1.761 0.796) 1.932 2.914 ( 0.000 0.348 -2.275) 2.301 3.218 ( 0.000 -6.708 0.306) 6.715 3.220 ( 0.000 -7.304 0.233) 7.307 3.358 ( 0.000 8.608 0.668) 8.634 3.374 ( 0.000 8.175 -0.660) 8.202 3.414 ( 0.000 -0.114 1.385) 1.390 3.458 ( 0.000 -4.201 -2.293) 4.786 3.714 ( 0.000 2.000 0.753) 2.137 3.722 ( 0.000 1.602 -0.092) 1.605 4.086 ( 0.000 5.480 -0.063) 5.480 4.087 ( 0.000 1.502 -0.543) 1.597 4.167 ( 0.000 -0.134 7.493) 7.494 4.380 ( 0.000 -1.371 -10.013) 10.107 4.614 ( 0.000 1.027 0.475) 1.132 4.619 ( 0.000 -1.683 -0.538) 1.767 4.766 ( 0.000 -9.116 1.063) 9.177 4.770 ( 0.000 -9.935 0.700) 9.960 5.284 ( 0.000 8.073 2.150) 8.355 5.327 ( 0.000 7.824 -1.553) 7.977 5.411 ( 0.000 2.694 1.264) 2.976 5.423 ( 0.000 4.401 0.406) 4.420 6.090 ( 0.000 4.625 -0.077) 4.625 6.122 ( 0.000 5.296 -2.063) 5.684 6.238 ( 0.000 1.930 -1.008) 2.177 6.260 ( 0.000 4.906 -2.196) 5.375 6.340 ( 0.000 -1.674 0.889) 1.895 6.344 ( 0.000 -1.617 0.362) 1.657 6.527 ( 0.000 1.713 3.121) 3.560 6.574 ( 0.000 -0.665 -0.870) 1.095 6.857 ( 0.000 -0.098 0.629) 0.636 6.875 ( 0.000 -0.136 -0.871) 0.881 6.917 ( 0.000 -0.320 2.347) 2.368 6.964 ( 0.000 -1.934 -1.425) 2.402 ======================= Grid point 120 (46/56) ======================= q-point: ( 0.17 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( -0.204 2.252 0.081) 2.262 0.827 ( -0.275 2.751 -0.291) 2.780 0.906 ( -0.089 4.870 0.574) 4.904 0.923 ( -1.829 2.379 -1.008) 3.166 0.984 ( -2.501 -3.438 1.592) 4.539 1.027 ( -1.524 -2.266 0.453) 2.768 1.040 ( -0.577 1.474 -0.822) 1.784 1.063 ( 0.032 0.109 -2.178) 2.181 1.140 ( 0.759 -0.300 3.201) 3.304 1.236 ( 1.189 0.213 -4.198) 4.368 1.300 ( -0.135 3.431 3.519) 4.917 1.360 ( -2.684 4.407 -1.622) 5.409 1.538 ( -0.239 4.682 0.278) 4.696 1.551 ( 0.117 4.040 -0.792) 4.118 1.669 ( 2.201 1.729 0.333) 2.819 1.679 ( 2.494 1.927 -0.368) 3.173 1.802 ( -0.506 5.166 3.214) 6.105 1.873 ( -1.469 6.346 -2.655) 7.035 2.096 ( -4.493 0.881 0.744) 4.638 2.110 ( -4.686 2.096 -0.398) 5.149 2.646 ( 4.135 1.916 0.317) 4.568 2.654 ( 4.628 2.082 -0.301) 5.084 2.677 ( 0.968 6.266 0.670) 6.375 2.681 ( 1.518 8.084 0.371) 8.233 2.774 ( 2.213 11.994 0.317) 12.200 2.784 ( 2.107 11.758 -0.377) 11.952 2.886 ( 1.194 1.582 0.718) 2.108 2.918 ( 0.450 0.362 -1.794) 1.885 3.123 ( -6.269 -4.785 0.651) 7.914 3.142 ( -6.268 -5.562 -0.842) 8.422 3.296 ( -5.954 8.039 0.968) 10.051 3.319 ( -5.599 8.563 -0.921) 10.273 3.514 ( 8.064 -2.163 1.643) 8.509 3.553 ( 7.392 -3.668 -1.663) 8.418 3.731 ( 1.576 1.684 1.414) 2.706 3.755 ( 2.400 0.379 -0.938) 2.604 4.081 ( 0.510 1.387 0.365) 1.522 4.096 ( 0.350 2.325 -0.553) 2.415 4.196 ( 2.482 -0.270 6.536) 6.997 4.371 ( -1.452 -2.227 -6.708) 7.216 4.496 ( -8.577 -2.870 1.926) 9.247 4.568 ( -4.087 1.191 -3.373) 5.431 4.781 ( 1.099 -10.072 2.832) 10.521 4.838 ( 2.800 -11.748 -2.127) 12.263 5.235 ( -2.827 10.165 1.767) 10.698 5.279 ( -2.191 9.480 -1.881) 9.910 5.454 ( 2.145 5.129 1.210) 5.690 5.472 ( 3.009 4.899 0.120) 5.750 6.096 ( -0.235 5.466 -1.054) 5.572 6.114 ( 1.014 4.518 -1.997) 5.042 6.254 ( 1.874 3.688 1.094) 4.279 6.284 ( 0.863 1.941 -0.652) 2.222 6.344 ( 0.736 -1.664 0.478) 1.882 6.348 ( 0.323 -1.384 0.255) 1.444 6.510 ( -1.497 2.360 1.948) 3.407 6.547 ( -2.661 0.115 -0.788) 2.778 6.830 ( -1.932 -0.276 1.139) 2.260 6.854 ( -1.901 0.387 -0.797) 2.097 6.942 ( 1.747 -1.189 1.187) 2.424 6.972 ( 0.628 -1.924 -1.140) 2.323 ======================= Grid point 121 (47/56) ======================= q-point: ( 0.33 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -0.921 4.000 0.294) 4.115 0.820 ( -0.679 2.862 -0.575) 2.997 0.868 ( -2.683 0.655 0.897) 2.904 0.886 ( -2.026 1.530 -0.711) 2.636 0.967 ( 0.792 0.887 2.161) 2.467 1.014 ( -0.591 0.346 1.400) 1.559 1.033 ( 0.264 2.033 -1.680) 2.651 1.059 ( -0.471 1.583 -1.890) 2.509 1.140 ( -0.252 1.755 1.290) 2.193 1.212 ( -3.165 2.063 -4.066) 5.550 1.317 ( 1.469 2.779 2.406) 3.959 1.341 ( 0.393 1.830 0.353) 1.905 1.541 ( 0.604 3.670 0.243) 3.727 1.556 ( 0.296 2.984 -0.797) 3.102 1.711 ( 1.953 1.744 0.135) 2.622 1.720 ( 1.605 1.727 -0.507) 2.412 1.790 ( -0.451 5.147 2.084) 5.571 1.836 ( -2.297 6.101 -1.599) 6.712 2.015 ( -3.348 1.989 0.376) 3.913 2.025 ( -3.671 2.648 -0.397) 4.544 2.685 ( 0.574 7.358 0.480) 7.396 2.691 ( 0.571 5.840 -0.024) 5.868 2.747 ( 4.641 1.339 0.185) 4.834 2.756 ( 4.803 0.855 -0.626) 4.919 2.822 ( 2.696 10.883 0.480) 11.222 2.832 ( 2.668 11.177 -0.183) 11.493 2.910 ( 0.451 1.549 0.433) 1.670 2.925 ( -0.219 0.412 -0.623) 0.778 3.034 ( -2.227 -3.124 0.236) 3.844 3.049 ( -2.503 -0.896 -0.914) 2.811 3.168 ( -6.738 5.760 1.082) 8.930 3.194 ( -7.039 6.162 -1.000) 9.409 3.660 ( 6.682 -1.484 1.401) 6.986 3.681 ( 5.702 -1.444 -0.473) 5.901 3.755 ( 0.653 0.579 1.617) 1.837 3.787 ( 0.605 0.002 -1.362) 1.491 4.099 ( 1.127 -0.932 0.506) 1.547 4.122 ( 2.956 -2.339 -0.863) 3.867 4.214 ( -2.279 -4.058 3.638) 5.907 4.306 ( -5.722 -3.697 -3.758) 7.780 4.383 ( -0.766 -0.021 5.299) 5.354 4.500 ( -3.230 1.168 -2.253) 4.108 4.787 ( -0.026 -13.128 0.318) 13.132 4.841 ( -1.907 -13.616 -2.985) 14.070 5.218 ( 1.035 14.067 0.883) 14.132 5.270 ( 0.339 12.644 -3.410) 13.100 5.473 ( 0.351 7.128 1.014) 7.208 5.501 ( 0.069 6.058 -1.075) 6.153 6.102 ( 1.775 5.489 2.099) 6.139 6.172 ( 4.202 4.126 -3.051) 6.633 6.243 ( -3.262 2.688 4.185) 5.948 6.300 ( 0.360 0.855 -0.869) 1.271 6.354 ( 0.430 -0.694 0.526) 0.972 6.364 ( 0.795 -0.997 0.355) 1.324 6.484 ( -1.198 2.914 -0.223) 3.158 6.495 ( -1.987 1.502 -0.667) 2.578 6.800 ( -1.072 -0.220 0.886) 1.408 6.816 ( -1.796 0.312 -0.420) 1.871 6.968 ( 1.009 -1.869 0.208) 2.134 6.981 ( 0.244 -2.089 -0.746) 2.231 ======================= Grid point 122 (48/56) ======================= q-point: (-0.50 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.802 ( -0.431 4.100 0.369) 4.139 0.802 ( 0.431 4.100 0.369) 4.139 0.855 ( -0.888 1.395 -0.221) 1.668 0.855 ( 0.888 1.395 -0.221) 1.668 0.993 ( -1.495 1.303 2.212) 2.971 0.993 ( 1.495 1.303 2.212) 2.971 1.046 ( -0.794 1.836 -1.460) 2.476 1.046 ( 0.794 1.836 -1.460) 2.476 1.156 ( -2.153 2.444 -2.353) 4.018 1.156 ( 2.153 2.444 -2.353) 4.018 1.341 ( -0.739 1.993 1.614) 2.669 1.341 ( 0.739 1.993 1.614) 2.669 1.555 ( -0.544 2.786 -0.253) 2.850 1.555 ( 0.544 2.786 -0.253) 2.850 1.734 ( -0.286 1.434 -0.435) 1.525 1.734 ( 0.286 1.434 -0.435) 1.525 1.797 ( -1.400 5.889 0.329) 6.062 1.797 ( 1.400 5.889 0.329) 6.062 1.985 ( -0.321 2.333 -0.132) 2.358 1.985 ( 0.321 2.333 -0.132) 2.358 2.693 ( -0.261 6.708 0.024) 6.713 2.693 ( 0.261 6.708 0.024) 6.713 2.803 ( -0.433 4.365 -0.466) 4.411 2.803 ( 0.433 4.365 -0.466) 4.411 2.877 ( -3.055 4.087 0.636) 5.142 2.877 ( 3.055 4.087 0.636) 5.142 2.889 ( -3.232 2.944 -0.034) 4.372 2.889 ( 3.232 2.944 -0.034) 4.372 3.055 ( -0.996 4.032 -0.381) 4.171 3.055 ( 0.996 4.032 -0.381) 4.171 3.081 ( -2.262 0.816 -0.036) 2.405 3.081 ( 2.262 0.816 -0.036) 2.405 3.743 ( -2.233 -0.159 1.399) 2.640 3.743 ( 2.233 -0.159 1.399) 2.640 3.767 ( -2.958 -0.069 -0.475) 2.997 3.767 ( 2.958 -0.069 -0.475) 2.997 4.140 ( -3.564 -5.055 1.538) 6.374 4.140 ( 3.564 -5.055 1.538) 6.374 4.199 ( -4.986 -3.295 -2.508) 6.481 4.199 ( 4.986 -3.295 -2.508) 6.481 4.432 ( -3.920 0.733 3.637) 5.398 4.432 ( 3.920 0.733 3.637) 5.398 4.801 ( -1.670 -13.849 -2.491) 14.170 4.801 ( 1.670 -13.849 -2.491) 14.170 5.255 ( -2.039 14.725 -1.943) 14.992 5.255 ( 2.039 14.725 -1.943) 14.992 5.487 ( -1.110 7.012 -0.565) 7.122 5.487 ( 1.110 7.012 -0.565) 7.122 6.162 ( -4.190 4.734 4.588) 7.811 6.162 ( 4.190 4.734 4.588) 7.811 6.260 ( -4.043 1.513 -2.977) 5.244 6.260 ( 4.043 1.513 -2.977) 5.244 6.366 ( -0.469 -0.380 1.135) 1.286 6.366 ( 0.469 -0.380 1.135) 1.286 6.476 ( -0.425 2.244 -0.736) 2.400 6.476 ( 0.425 2.244 -0.736) 2.400 6.794 ( -0.467 0.039 0.242) 0.527 6.794 ( 0.467 0.039 0.242) 0.527 6.980 ( -0.298 -2.153 -0.366) 2.204 6.980 ( 0.298 -2.153 -0.366) 2.204 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 0.873 0.063) 0.876 0.855 ( 0.000 0.021 -0.422) 0.423 0.903 ( 0.000 -4.927 1.643) 5.193 0.938 ( 0.000 -6.074 -1.056) 6.165 0.991 ( 0.000 2.828 0.555) 2.882 1.004 ( 0.000 2.602 -0.030) 2.603 1.034 ( 0.000 -0.998 1.364) 1.690 1.063 ( 0.000 -0.297 -1.272) 1.306 1.108 ( 0.000 -1.523 1.501) 2.138 1.181 ( 0.000 -2.685 -3.624) 4.510 1.403 ( 0.000 5.514 3.883) 6.744 1.488 ( 0.000 3.798 -2.757) 4.693 1.620 ( 0.000 2.725 0.226) 2.734 1.630 ( 0.000 2.826 -0.574) 2.884 1.652 ( 0.000 0.351 1.221) 1.271 1.684 ( 0.000 0.769 -1.217) 1.440 1.895 ( 0.000 3.551 2.801) 4.523 1.975 ( 0.000 1.924 -3.957) 4.400 2.138 ( 0.000 0.667 2.212) 2.310 2.169 ( 0.000 0.267 -0.588) 0.646 2.623 ( 0.000 -2.261 2.716) 3.534 2.682 ( 0.000 3.354 -1.725) 3.772 2.713 ( 0.000 3.649 1.942) 4.134 2.780 ( 0.000 0.310 -3.849) 3.862 2.929 ( 0.000 5.336 -0.541) 5.364 2.933 ( 0.000 6.576 -0.784) 6.623 2.989 ( 0.000 8.319 1.051) 8.385 2.997 ( 0.000 7.870 0.447) 7.883 3.045 ( 0.000 -7.691 2.701) 8.152 3.092 ( 0.000 -5.556 -1.358) 5.719 3.413 ( 0.000 0.761 0.361) 0.842 3.429 ( 0.000 -0.014 -0.958) 0.958 3.517 ( 0.000 7.048 0.909) 7.106 3.539 ( 0.000 6.734 -0.772) 6.778 3.743 ( 0.000 0.914 -1.041) 1.385 3.745 ( 0.000 1.231 -0.789) 1.462 4.129 ( 0.000 2.317 2.561) 3.454 4.180 ( 0.000 1.373 5.355) 5.528 4.191 ( 0.000 4.252 1.112) 4.395 4.342 ( 0.000 -2.130 -4.335) 4.829 4.527 ( 0.000 -6.275 1.021) 6.357 4.536 ( 0.000 -7.598 2.162) 7.899 4.607 ( 0.000 -6.128 -1.372) 6.280 4.642 ( 0.000 -3.676 -6.108) 7.129 5.409 ( 0.000 5.120 0.556) 5.150 5.437 ( 0.000 4.274 -1.903) 4.678 5.510 ( 0.000 5.650 2.805) 6.308 5.539 ( 0.000 5.383 0.604) 5.417 6.159 ( 0.000 2.555 -0.322) 2.576 6.183 ( 0.000 1.395 -2.122) 2.540 6.287 ( 0.000 1.882 0.996) 2.130 6.301 ( 0.000 -0.766 0.585) 0.964 6.331 ( 0.000 1.177 1.275) 1.735 6.367 ( 0.000 4.281 -2.203) 4.815 6.541 ( 0.000 -2.422 0.538) 2.481 6.545 ( 0.000 -0.105 0.298) 0.316 6.868 ( 0.000 1.042 0.631) 1.218 6.881 ( 0.000 0.609 -0.611) 0.863 6.918 ( 0.000 0.202 0.903) 0.926 6.937 ( 0.000 -0.853 -0.562) 1.022 ======================= Grid point 127 (50/56) ======================= q-point: ( 0.17 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -0.064 0.745 0.102) 0.755 0.854 ( -0.131 -0.103 -0.311) 0.353 0.886 ( -1.464 -3.349 1.084) 3.812 0.904 ( -2.320 -3.831 -0.295) 4.489 0.993 ( 0.355 2.687 1.062) 2.911 1.015 ( 0.306 0.918 0.306) 1.015 1.043 ( 0.745 -0.333 -0.636) 1.035 1.065 ( 0.141 -0.610 -1.339) 1.478 1.131 ( 2.434 -0.573 2.720) 3.694 1.218 ( 3.196 -1.861 -4.053) 5.486 1.393 ( -0.969 5.282 2.812) 6.062 1.453 ( -3.080 4.407 -2.009) 5.740 1.609 ( -0.787 2.731 0.721) 2.932 1.615 ( -0.535 2.248 0.388) 2.344 1.690 ( 2.317 0.556 -0.183) 2.390 1.704 ( 1.786 0.268 -0.911) 2.022 1.893 ( -0.217 3.829 2.585) 4.625 1.966 ( -0.982 2.467 -3.528) 4.415 2.107 ( -3.009 1.223 1.878) 3.752 2.133 ( -3.392 0.932 -0.512) 3.554 2.641 ( 2.301 -2.144 2.613) 4.089 2.700 ( 1.794 2.164 -1.357) 3.121 2.743 ( 2.589 3.079 0.403) 4.043 2.780 ( -0.070 0.436 -2.602) 2.639 2.945 ( 1.578 4.622 -0.088) 4.885 2.950 ( 1.429 5.536 -0.641) 5.753 2.979 ( -1.971 2.726 2.350) 4.103 3.004 ( 0.338 7.224 -0.001) 7.232 3.009 ( -1.362 -0.871 1.953) 2.536 3.067 ( -1.468 -1.917 -2.397) 3.402 3.445 ( -6.918 6.739 1.056) 9.715 3.471 ( -6.241 6.339 -0.989) 8.951 3.487 ( 6.297 -0.655 0.698) 6.369 3.505 ( 6.801 -1.307 -0.740) 6.965 3.756 ( 0.929 0.990 -0.501) 1.448 3.761 ( 1.510 0.437 -1.163) 1.956 4.104 ( -1.539 1.490 2.458) 3.261 4.143 ( -3.619 0.945 -0.147) 3.743 4.205 ( 0.144 1.115 5.221) 5.341 4.333 ( -1.733 -1.694 -3.435) 4.204 4.422 ( -6.229 -4.011 3.515) 8.201 4.530 ( -1.796 -5.071 -2.346) 5.869 4.599 ( -1.871 -7.205 0.401) 7.455 4.645 ( -0.413 -6.775 -5.110) 8.496 5.412 ( 1.039 7.381 0.713) 7.488 5.440 ( 1.293 6.735 -1.476) 7.015 5.558 ( 3.451 4.716 1.679) 6.080 5.579 ( 2.952 4.824 0.355) 5.666 6.174 ( 1.708 2.461 -1.085) 3.186 6.176 ( -0.392 2.282 -1.253) 2.633 6.302 ( 1.304 0.870 0.979) 1.848 6.314 ( 1.240 -1.172 0.606) 1.810 6.336 ( 0.433 1.727 1.163) 2.126 6.360 ( -0.875 3.943 -1.018) 4.165 6.525 ( -1.529 -1.952 0.449) 2.520 6.533 ( -1.181 -0.139 -0.201) 1.206 6.845 ( -1.659 1.465 1.016) 2.436 6.869 ( -1.472 1.047 -1.040) 2.085 6.925 ( 0.653 -0.670 0.800) 1.231 6.943 ( 0.276 -1.177 -0.596) 1.348 ======================= Grid point 128 (51/56) ======================= q-point: ( 0.33 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -0.257 0.211 0.238) 0.409 0.849 ( -0.297 0.088 0.091) 0.323 0.864 ( -0.596 -0.468 0.416) 0.864 0.872 ( -1.040 -1.659 -0.138) 1.963 1.002 ( 0.504 1.835 1.187) 2.243 1.016 ( -0.114 0.149 0.995) 1.013 1.054 ( 0.434 0.000 -1.671) 1.726 1.066 ( -0.093 -0.875 -1.521) 1.757 1.187 ( 3.132 3.064 2.567) 5.079 1.267 ( 0.963 2.766 -3.971) 4.934 1.373 ( -0.665 2.957 1.579) 3.417 1.403 ( -1.634 4.284 -0.740) 4.645 1.601 ( -0.135 2.464 0.821) 2.601 1.607 ( -0.287 2.067 0.512) 2.149 1.727 ( 1.509 -0.245 -0.367) 1.572 1.735 ( 1.106 -0.480 -0.745) 1.417 1.892 ( 0.363 4.777 1.894) 5.151 1.942 ( -1.429 4.154 -2.243) 4.933 2.043 ( -3.090 1.450 1.206) 3.620 2.062 ( -3.628 1.486 -0.379) 3.938 2.708 ( 3.940 -2.424 1.750) 4.946 2.742 ( 2.288 0.283 0.708) 2.412 2.773 ( -0.219 -1.138 -1.858) 2.190 2.790 ( 1.538 2.456 -1.635) 3.327 2.941 ( -0.860 1.082 2.253) 2.643 2.959 ( -0.752 4.153 0.346) 4.235 2.991 ( 2.567 4.275 -0.259) 4.993 3.000 ( 0.856 4.291 -0.535) 4.408 3.027 ( 2.373 4.917 1.210) 5.592 3.068 ( 1.484 2.872 -2.082) 3.845 3.284 ( -9.257 5.440 1.374) 10.824 3.316 ( -9.233 5.518 -1.239) 10.827 3.622 ( 7.026 -2.127 1.208) 7.440 3.645 ( 7.113 -2.028 -0.643) 7.424 3.765 ( -0.276 0.286 0.558) 0.685 3.785 ( 0.465 -0.100 -1.321) 1.404 4.071 ( -3.272 -1.727 0.644) 3.755 4.082 ( -1.573 -1.077 -0.257) 1.923 4.167 ( -2.690 -1.272 3.533) 4.619 4.253 ( -5.342 -2.376 -3.463) 6.796 4.379 ( 1.209 -0.357 5.730) 5.867 4.490 ( -2.833 -1.831 -1.510) 3.696 4.558 ( -1.348 -9.401 0.053) 9.498 4.612 ( -2.661 -8.649 -4.346) 10.038 5.455 ( 3.128 9.755 0.290) 10.248 5.484 ( 2.640 8.839 -1.889) 9.417 5.605 ( 1.280 5.496 0.596) 5.674 5.617 ( 0.871 5.046 -0.192) 5.124 6.185 ( 1.569 3.171 0.941) 3.661 6.221 ( 2.838 1.790 -1.711) 3.766 6.311 ( -1.449 2.453 1.622) 3.279 6.334 ( -0.249 2.184 -0.076) 2.200 6.341 ( 1.344 -0.759 0.852) 1.763 6.348 ( 0.194 0.822 0.269) 0.886 6.492 ( -1.570 -1.294 0.352) 2.065 6.506 ( -1.541 -0.550 -0.776) 1.811 6.819 ( -0.847 1.824 0.807) 2.167 6.838 ( -1.577 1.627 -0.678) 2.365 6.935 ( 0.372 -1.635 0.166) 1.685 6.944 ( -0.114 -1.750 -0.511) 1.827 ======================= Grid point 129 (52/56) ======================= q-point: (-0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -0.142 0.520 0.216) 0.581 0.845 ( 0.142 0.520 0.216) 0.581 0.861 ( -0.228 -0.357 0.034) 0.425 0.861 ( 0.228 -0.357 0.034) 0.425 1.011 ( -0.422 0.670 1.196) 1.434 1.011 ( 0.422 0.670 1.196) 1.434 1.061 ( -0.338 -0.495 -1.695) 1.798 1.061 ( 0.338 -0.495 -1.695) 1.798 1.243 ( -2.640 6.285 -0.055) 6.817 1.243 ( 2.640 6.285 -0.055) 6.817 1.382 ( -1.003 1.954 -0.249) 2.211 1.382 ( 1.003 1.954 -0.249) 2.211 1.603 ( -0.230 2.044 0.678) 2.165 1.603 ( 0.230 2.044 0.678) 2.165 1.743 ( -0.197 -0.742 -0.540) 0.938 1.743 ( 0.197 -0.741 -0.540) 0.938 1.912 ( -1.618 5.520 0.141) 5.754 1.912 ( 1.618 5.520 0.141) 5.754 2.017 ( -0.655 1.144 0.097) 1.322 2.017 ( 0.655 1.144 0.097) 1.322 2.751 ( -1.016 -0.497 1.091) 1.571 2.751 ( 1.016 -0.497 1.091) 1.571 2.795 ( -1.360 -2.054 -1.536) 2.903 2.795 ( 1.360 -2.054 -1.536) 2.903 2.943 ( -0.696 5.064 0.970) 5.203 2.943 ( 0.696 5.064 0.970) 5.203 3.011 ( -0.435 5.199 -0.344) 5.229 3.011 ( 0.435 5.199 -0.344) 5.229 3.114 ( -2.749 2.548 -0.125) 3.750 3.114 ( 2.749 2.548 -0.125) 3.750 3.158 ( -3.714 4.674 -0.056) 5.970 3.158 ( 3.714 4.674 -0.056) 5.970 3.725 ( -2.876 -1.595 1.022) 3.444 3.725 ( 2.876 -1.595 1.022) 3.444 3.759 ( -3.037 -0.822 -0.473) 3.182 3.759 ( 3.037 -0.822 -0.473) 3.182 4.043 ( -0.938 -2.949 0.163) 3.099 4.043 ( 0.938 -2.949 0.163) 3.099 4.173 ( -2.871 -1.206 -0.719) 3.196 4.173 ( 2.871 -1.206 -0.719) 3.196 4.426 ( -3.373 -1.016 3.303) 4.829 4.426 ( 3.373 -1.016 3.303) 4.829 4.565 ( -1.817 -9.296 -2.897) 9.905 4.565 ( 1.817 -9.296 -2.897) 9.905 5.503 ( -1.165 10.253 -1.123) 10.380 5.503 ( 1.165 10.253 -1.123) 10.380 5.617 ( -0.466 5.544 -0.246) 5.569 5.617 ( 0.466 5.544 -0.246) 5.569 6.229 ( -2.474 2.613 1.908) 4.073 6.229 ( 2.474 2.613 1.908) 4.073 6.308 ( -2.085 2.827 -1.249) 3.728 6.308 ( 2.085 2.827 -1.249) 3.728 6.356 ( -0.054 -0.444 0.860) 0.970 6.356 ( 0.054 -0.444 0.860) 0.970 6.482 ( -0.637 -1.186 -0.200) 1.361 6.482 ( 0.637 -1.186 -0.200) 1.361 6.816 ( -0.566 1.915 0.066) 1.998 6.816 ( 0.566 1.915 0.066) 1.998 6.940 ( -0.230 -2.005 -0.281) 2.038 6.940 ( 0.230 -2.005 -0.281) 2.038 ======================= Grid point 133 (53/56) ======================= q-point: ( 0.00 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 0.000 -1.558 0.723) 1.718 0.832 ( 0.000 -3.046 -0.633) 3.111 0.868 ( 0.000 0.081 0.134) 0.156 0.872 ( 0.000 -0.178 -0.185) 0.257 1.019 ( 0.000 0.018 0.322) 0.322 1.031 ( 0.000 0.681 0.175) 0.703 1.043 ( 0.000 -0.643 -0.941) 1.140 1.048 ( 0.000 1.471 -0.616) 1.595 1.081 ( 0.000 -0.556 1.830) 1.913 1.119 ( 0.000 -3.220 -1.249) 3.454 1.496 ( 0.000 3.488 2.061) 4.051 1.529 ( 0.000 0.216 -0.394) 0.449 1.651 ( 0.000 0.743 -0.005) 0.743 1.658 ( 0.000 0.224 -0.526) 0.572 1.668 ( 0.000 1.110 0.408) 1.182 1.684 ( 0.000 -0.528 -0.784) 0.945 1.947 ( 0.000 1.884 -0.049) 1.885 1.975 ( 0.000 -1.081 -2.486) 2.711 2.168 ( 0.000 1.474 1.434) 2.057 2.178 ( 0.000 0.357 0.462) 0.584 2.589 ( 0.000 0.178 1.431) 1.442 2.643 ( 0.000 -4.763 -3.091) 5.678 2.806 ( 0.000 5.099 1.827) 5.417 2.843 ( 0.000 5.313 -1.099) 5.426 2.916 ( 0.000 -4.057 3.062) 5.082 2.976 ( 0.000 -5.667 -1.915) 5.982 3.027 ( 0.000 2.312 -0.814) 2.451 3.028 ( 0.000 2.314 -0.843) 2.463 3.112 ( 0.000 3.360 1.503) 3.680 3.113 ( 0.000 3.095 1.396) 3.395 3.426 ( 0.000 0.495 -0.194) 0.531 3.430 ( 0.000 0.016 -0.569) 0.570 3.622 ( 0.000 3.281 0.474) 3.315 3.632 ( 0.000 2.389 -0.167) 2.395 3.759 ( 0.000 0.624 -2.126) 2.216 3.762 ( 0.000 0.406 -2.027) 2.067 4.167 ( 0.000 1.603 4.093) 4.395 4.192 ( 0.000 -0.589 4.806) 4.842 4.260 ( 0.000 3.720 1.588) 4.045 4.321 ( 0.000 -0.171 -1.104) 1.118 4.388 ( 0.000 -5.777 3.501) 6.755 4.408 ( 0.000 -5.193 1.826) 5.505 4.554 ( 0.000 0.358 -5.154) 5.166 4.587 ( 0.000 -2.366 -7.613) 7.972 5.483 ( 0.000 2.254 -0.463) 2.301 5.493 ( 0.000 1.275 -1.330) 1.843 5.595 ( 0.000 2.633 2.322) 3.510 5.607 ( 0.000 1.437 1.362) 1.980 6.193 ( 0.000 0.961 -1.028) 1.407 6.199 ( 0.000 0.313 -1.278) 1.316 6.289 ( 0.000 -0.296 1.237) 1.271 6.290 ( 0.000 -0.348 0.874) 0.940 6.389 ( 0.000 3.289 1.243) 3.517 6.427 ( 0.000 0.603 -1.864) 1.959 6.503 ( 0.000 -0.338 1.005) 1.060 6.527 ( 0.000 -1.544 -0.857) 1.766 6.887 ( 0.000 0.701 0.290) 0.759 6.891 ( 0.000 0.241 -0.136) 0.276 6.921 ( 0.000 0.188 0.230) 0.297 6.926 ( 0.000 -0.354 -0.109) 0.371 ======================= Grid point 134 (54/56) ======================= q-point: ( 0.17 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( 0.425 -1.170 0.604) 1.384 0.832 ( 0.078 -2.270 -0.378) 2.302 0.864 ( -0.364 0.213 0.105) 0.435 0.869 ( -0.368 -0.154 -0.207) 0.449 1.020 ( 0.031 0.237 0.321) 0.400 1.033 ( 0.105 1.071 0.483) 1.180 1.040 ( -0.179 -0.978 -1.068) 1.459 1.051 ( -0.029 0.170 -0.830) 0.848 1.128 ( 5.026 0.854 1.883) 5.435 1.169 ( 5.024 -2.797 -1.472) 5.936 1.481 ( -1.510 3.265 1.535) 3.911 1.508 ( -1.975 0.760 -0.524) 2.180 1.648 ( -0.192 1.874 0.607) 1.979 1.656 ( -0.154 1.808 -0.004) 1.815 1.684 ( 1.022 -1.144 -0.291) 1.561 1.691 ( 0.703 -1.412 -0.691) 1.722 1.949 ( 0.332 2.001 0.086) 2.030 1.976 ( 0.099 -0.739 -2.156) 2.281 2.142 ( -2.648 1.531 1.243) 3.302 2.151 ( -2.748 0.554 0.399) 2.832 2.611 ( 2.357 0.149 1.117) 2.613 2.659 ( 1.567 -4.300 -2.958) 5.449 2.807 ( -0.300 4.374 2.303) 4.952 2.854 ( -0.174 5.403 -1.475) 5.603 2.898 ( -0.013 -4.059 3.566) 5.404 2.962 ( -0.348 -4.292 -1.715) 4.635 3.036 ( 0.835 2.525 -0.648) 2.737 3.041 ( 1.113 1.887 -1.061) 2.434 3.112 ( -0.042 2.977 1.076) 3.166 3.116 ( 0.235 2.623 0.713) 2.728 3.476 ( 4.369 -0.009 0.126) 4.371 3.484 ( 4.735 -0.693 -0.452) 4.807 3.552 ( -6.694 3.360 0.638) 7.517 3.563 ( -6.477 2.262 -0.287) 6.867 3.770 ( 0.583 0.384 -1.603) 1.749 3.771 ( 0.978 0.313 -1.871) 2.135 4.132 ( -3.016 1.316 3.082) 4.509 4.147 ( -3.838 -0.132 2.578) 4.625 4.225 ( -4.112 1.279 2.015) 4.755 4.281 ( -4.790 -3.920 -1.604) 6.394 4.369 ( -0.219 -0.339 4.885) 4.902 4.414 ( 0.301 -4.824 1.827) 5.167 4.534 ( -2.219 0.152 -4.077) 4.644 4.566 ( -2.168 -2.564 -6.847) 7.626 5.516 ( 3.268 3.105 -0.448) 4.530 5.528 ( 3.419 1.992 -1.446) 4.213 5.627 ( 2.865 2.204 1.930) 4.098 5.639 ( 2.739 1.190 1.033) 3.160 6.204 ( 0.953 0.961 -0.844) 1.595 6.208 ( 1.318 0.683 -1.230) 1.928 6.296 ( 0.776 -0.457 1.147) 1.458 6.297 ( 0.744 -0.454 0.862) 1.226 6.392 ( 0.202 2.969 0.988) 3.136 6.422 ( -0.622 1.148 -1.544) 2.022 6.491 ( -1.308 -0.545 1.194) 1.853 6.514 ( -1.385 -1.643 -0.761) 2.279 6.875 ( -0.962 1.371 0.467) 1.739 6.887 ( -0.623 0.431 -0.570) 0.948 6.914 ( -0.631 -0.283 0.449) 0.824 6.922 ( -0.466 -0.893 -0.269) 1.043 ======================= Grid point 135 (55/56) ======================= q-point: ( 0.33 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.763 -0.509 0.388) 0.996 0.838 ( 0.548 -1.143 -0.170) 1.279 0.856 ( -0.485 0.120 0.126) 0.515 0.860 ( -0.491 -0.239 -0.175) 0.573 1.021 ( 0.063 0.506 0.326) 0.605 1.030 ( -0.337 1.152 0.362) 1.254 1.040 ( 0.093 -1.356 -0.854) 1.605 1.048 ( -0.265 -0.594 -0.726) 0.975 1.247 ( 6.832 2.746 1.440) 7.503 1.285 ( 6.488 -0.842 -1.600) 6.735 1.441 ( -2.810 3.123 1.072) 4.336 1.465 ( -2.613 1.142 -0.811) 2.965 1.644 ( -0.192 2.463 0.665) 2.558 1.651 ( -0.371 2.545 0.314) 2.591 1.698 ( 0.463 -2.540 -0.249) 2.594 1.703 ( 0.353 -2.485 -0.481) 2.556 1.964 ( 1.395 2.374 0.328) 2.773 1.984 ( 0.921 0.342 -1.361) 1.679 2.078 ( -3.743 1.557 0.876) 4.147 2.086 ( -3.719 0.744 0.171) 3.797 2.672 ( 3.753 -0.509 0.394) 3.808 2.698 ( 2.472 -2.901 -1.711) 4.178 2.782 ( -2.171 1.660 1.761) 3.251 2.809 ( -3.140 -0.560 -0.298) 3.204 2.960 ( 5.029 1.941 1.796) 5.682 2.999 ( 4.387 -1.141 -1.147) 4.676 3.052 ( 0.742 2.685 0.275) 2.799 3.064 ( 1.146 1.630 -0.724) 2.120 3.111 ( 0.219 2.672 0.696) 2.770 3.123 ( 0.724 1.515 -0.496) 1.751 3.365 ( -10.794 2.645 0.603) 11.130 3.384 ( -10.469 1.045 -0.895) 10.559 3.597 ( 6.465 -0.095 0.890) 6.527 3.611 ( 6.771 -1.268 -0.225) 6.892 3.769 ( -1.160 0.315 -0.375) 1.260 3.780 ( -0.651 -0.552 -1.303) 1.557 4.066 ( -3.150 1.473 1.530) 3.799 4.087 ( -2.825 1.310 -0.189) 3.119 4.132 ( -3.886 -1.874 2.204) 4.844 4.180 ( -4.878 -4.816 -1.490) 7.015 4.380 ( 1.115 0.786 4.240) 4.454 4.421 ( 0.648 -3.745 1.103) 3.957 4.476 ( -3.562 0.243 -1.823) 4.008 4.510 ( -3.517 -2.915 -4.538) 6.439 5.592 ( 4.260 4.076 -0.497) 5.917 5.604 ( 4.039 3.032 -1.425) 5.248 5.675 ( 1.643 1.790 0.737) 2.539 5.681 ( 1.214 1.349 0.266) 1.834 6.233 ( 2.274 1.869 0.138) 2.947 6.249 ( 2.702 0.605 -1.124) 2.988 6.312 ( 0.587 -0.604 0.932) 1.256 6.316 ( 0.991 -0.925 0.711) 1.531 6.391 ( -0.339 2.517 0.373) 2.567 6.402 ( -1.347 2.610 -0.518) 2.982 6.460 ( -1.710 -1.397 1.093) 2.463 6.478 ( -2.256 -2.065 -0.408) 3.085 6.859 ( -0.539 2.030 0.377) 2.133 6.871 ( -0.900 1.543 -0.612) 1.889 6.902 ( -0.462 -1.595 0.275) 1.683 6.910 ( -0.717 -1.666 -0.363) 1.850 ======================= Grid point 136 (56/56) ======================= q-point: (-0.50 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -0.585 -0.055 0.162) 0.610 0.845 ( 0.585 -0.055 0.162) 0.610 0.850 ( -0.514 -0.580 -0.070) 0.779 0.850 ( 0.514 -0.580 -0.070) 0.779 1.024 ( -0.283 0.781 0.289) 0.879 1.024 ( 0.283 0.781 0.289) 0.879 1.043 ( -0.233 -1.092 -0.715) 1.326 1.043 ( 0.233 -1.092 -0.715) 1.326 1.358 ( -3.594 4.517 0.396) 5.786 1.358 ( 3.594 4.517 0.396) 5.786 1.403 ( -3.185 -0.216 -0.604) 3.249 1.403 ( 3.185 -0.216 -0.604) 3.249 1.644 ( -0.218 2.583 0.549) 2.650 1.644 ( 0.218 2.583 0.549) 2.650 1.704 ( -0.208 -3.023 -0.282) 3.043 1.704 ( 0.208 -3.023 -0.282) 3.043 2.000 ( -1.376 3.101 0.034) 3.393 2.000 ( 1.376 3.101 0.034) 3.393 2.030 ( -1.001 -0.119 0.078) 1.011 2.030 ( 1.001 -0.119 0.078) 1.011 2.735 ( -2.738 -0.336 0.600) 2.823 2.735 ( 2.738 -0.336 0.600) 2.823 2.751 ( -3.019 -1.900 -0.602) 3.618 2.751 ( 3.019 -1.900 -0.602) 3.618 3.041 ( -1.799 3.931 0.727) 4.384 3.041 ( 1.799 3.931 0.727) 4.384 3.074 ( -0.636 0.888 -0.186) 1.108 3.074 ( 0.636 0.888 -0.186) 1.108 3.164 ( -3.071 2.596 -0.311) 4.033 3.164 ( 3.071 2.596 -0.311) 4.033 3.203 ( -3.685 -0.415 -0.056) 3.708 3.203 ( 3.685 -0.415 -0.056) 3.708 3.706 ( -3.150 0.288 0.253) 3.173 3.706 ( 3.150 0.288 0.253) 3.173 3.732 ( -3.067 -1.803 -0.155) 3.561 3.732 ( 3.067 -1.803 -0.155) 3.561 4.041 ( -0.842 2.489 0.063) 2.628 4.041 ( 0.842 2.489 0.063) 2.628 4.117 ( -1.580 -4.316 0.072) 4.597 4.117 ( 1.580 -4.316 0.072) 4.597 4.414 ( -2.652 0.450 1.360) 3.014 4.414 ( 2.652 0.450 1.360) 3.014 4.449 ( -2.492 -3.212 -1.417) 4.306 4.449 ( 2.492 -3.212 -1.417) 4.306 5.649 ( -0.581 4.588 -0.661) 4.671 5.649 ( 0.581 4.588 -0.661) 4.671 5.684 ( -0.090 0.967 -0.373) 1.040 5.684 ( 0.090 0.967 -0.373) 1.040 6.277 ( -1.272 2.299 0.390) 2.656 6.277 ( 1.272 2.299 0.390) 2.656 6.316 ( -0.812 -1.544 0.057) 1.746 6.316 ( 0.812 -1.544 0.057) 1.746 6.388 ( -0.165 3.049 0.387) 3.078 6.388 ( 0.165 3.049 0.387) 3.078 6.444 ( -0.640 -2.526 0.207) 2.614 6.444 ( 0.640 -2.526 0.207) 2.614 6.858 ( -0.405 2.185 -0.073) 2.224 6.858 ( 0.405 2.185 -0.073) 2.224 6.900 ( -0.256 -2.110 -0.189) 2.133 6.900 ( 0.256 -2.110 -0.189) 2.133 =================== 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 3/14040 10.0 26.761 37.503 23.273 0.000 0.000 -0.000 3/14040 20.0 7.108 10.498 6.338 0.000 0.000 -0.000 3/14040 30.0 3.708 5.850 3.323 0.000 0.000 -0.000 3/14040 40.0 2.415 3.997 2.180 0.000 0.000 -0.000 3/14040 50.0 1.774 3.023 1.607 0.000 0.000 -0.000 3/14040 60.0 1.401 2.433 1.270 0.000 0.000 -0.000 3/14040 70.0 1.159 2.039 1.050 0.000 0.000 -0.000 3/14040 80.0 0.990 1.758 0.896 0.000 0.000 -0.000 3/14040 90.0 0.865 1.547 0.782 0.000 0.000 -0.000 3/14040 100.0 0.769 1.383 0.694 0.000 0.000 -0.000 3/14040 110.0 0.692 1.251 0.625 0.000 0.000 -0.000 3/14040 120.0 0.630 1.143 0.568 0.000 0.000 -0.000 3/14040 130.0 0.578 1.053 0.521 0.000 0.000 -0.000 3/14040 140.0 0.535 0.976 0.482 0.000 0.000 -0.000 3/14040 150.0 0.497 0.909 0.448 0.000 0.000 -0.000 3/14040 160.0 0.465 0.852 0.418 0.000 0.000 -0.000 3/14040 170.0 0.437 0.801 0.393 0.000 0.000 -0.000 3/14040 180.0 0.412 0.756 0.370 0.000 0.000 -0.000 3/14040 190.0 0.389 0.716 0.350 0.000 0.000 -0.000 3/14040 200.0 0.369 0.680 0.332 0.000 0.000 -0.000 3/14040 210.0 0.351 0.647 0.316 0.000 0.000 -0.000 3/14040 220.0 0.335 0.618 0.301 0.000 0.000 -0.000 3/14040 230.0 0.320 0.591 0.288 0.000 0.000 -0.000 3/14040 240.0 0.307 0.566 0.275 0.000 0.000 -0.000 3/14040 250.0 0.294 0.543 0.264 0.000 0.000 -0.000 3/14040 260.0 0.283 0.522 0.254 0.000 0.000 -0.000 3/14040 270.0 0.272 0.503 0.244 0.000 0.000 -0.000 3/14040 280.0 0.262 0.485 0.235 0.000 0.000 -0.000 3/14040 290.0 0.253 0.468 0.227 0.000 0.000 -0.000 3/14040 300.0 0.245 0.453 0.219 0.000 0.000 -0.000 3/14040 310.0 0.237 0.438 0.212 0.000 0.000 -0.000 3/14040 320.0 0.229 0.424 0.206 0.000 0.000 -0.000 3/14040 330.0 0.222 0.411 0.199 0.000 0.000 -0.000 3/14040 340.0 0.216 0.399 0.193 0.000 0.000 -0.000 3/14040 350.0 0.209 0.388 0.188 0.000 0.000 -0.000 3/14040 360.0 0.204 0.377 0.183 0.000 0.000 -0.000 3/14040 370.0 0.198 0.367 0.178 0.000 0.000 -0.000 3/14040 380.0 0.193 0.357 0.173 0.000 0.000 -0.000 3/14040 390.0 0.188 0.348 0.168 0.000 0.000 -0.000 3/14040 400.0 0.183 0.339 0.164 0.000 0.000 -0.000 3/14040 410.0 0.179 0.331 0.160 0.000 0.000 -0.000 3/14040 420.0 0.174 0.323 0.156 0.000 0.000 -0.000 3/14040 430.0 0.170 0.316 0.153 0.000 0.000 -0.000 3/14040 440.0 0.166 0.309 0.149 0.000 0.000 -0.000 3/14040 450.0 0.163 0.302 0.146 0.000 0.000 -0.000 3/14040 460.0 0.159 0.295 0.143 0.000 0.000 -0.000 3/14040 470.0 0.156 0.289 0.140 0.000 0.000 -0.000 3/14040 480.0 0.152 0.283 0.137 0.000 0.000 -0.000 3/14040 490.0 0.149 0.277 0.134 0.000 0.000 -0.000 3/14040 500.0 0.146 0.272 0.131 0.000 0.000 -0.000 3/14040 510.0 0.143 0.266 0.129 0.000 0.000 -0.000 3/14040 520.0 0.141 0.261 0.126 0.000 0.000 -0.000 3/14040 530.0 0.138 0.256 0.124 0.000 0.000 -0.000 3/14040 540.0 0.136 0.252 0.121 0.000 0.000 -0.000 3/14040 550.0 0.133 0.247 0.119 0.000 0.000 -0.000 3/14040 560.0 0.131 0.243 0.117 0.000 0.000 -0.000 3/14040 570.0 0.128 0.238 0.115 0.000 0.000 -0.000 3/14040 580.0 0.126 0.234 0.113 0.000 0.000 -0.000 3/14040 590.0 0.124 0.230 0.111 0.000 0.000 -0.000 3/14040 600.0 0.122 0.226 0.109 0.000 0.000 -0.000 3/14040 610.0 0.120 0.223 0.107 0.000 0.000 -0.000 3/14040 620.0 0.118 0.219 0.106 0.000 0.000 -0.000 3/14040 630.0 0.116 0.216 0.104 0.000 0.000 -0.000 3/14040 640.0 0.114 0.212 0.102 0.000 0.000 -0.000 3/14040 650.0 0.113 0.209 0.101 0.000 0.000 -0.000 3/14040 660.0 0.111 0.206 0.099 0.000 0.000 -0.000 3/14040 670.0 0.109 0.203 0.098 0.000 0.000 -0.000 3/14040 680.0 0.108 0.200 0.096 0.000 0.000 -0.000 3/14040 690.0 0.106 0.197 0.095 0.000 0.000 -0.000 3/14040 700.0 0.104 0.194 0.094 0.000 0.000 -0.000 3/14040 710.0 0.103 0.191 0.092 0.000 0.000 -0.000 3/14040 720.0 0.102 0.189 0.091 0.000 0.000 -0.000 3/14040 730.0 0.100 0.186 0.090 0.000 0.000 -0.000 3/14040 740.0 0.099 0.184 0.089 0.000 0.000 -0.000 3/14040 750.0 0.098 0.181 0.087 0.000 0.000 -0.000 3/14040 760.0 0.096 0.179 0.086 0.000 0.000 -0.000 3/14040 770.0 0.095 0.176 0.085 0.000 0.000 -0.000 3/14040 780.0 0.094 0.174 0.084 0.000 0.000 -0.000 3/14040 790.0 0.093 0.172 0.083 0.000 0.000 -0.000 3/14040 800.0 0.091 0.170 0.082 0.000 0.000 -0.000 3/14040 810.0 0.090 0.168 0.081 0.000 0.000 -0.000 3/14040 820.0 0.089 0.166 0.080 0.000 0.000 -0.000 3/14040 830.0 0.088 0.164 0.079 0.000 0.000 -0.000 3/14040 840.0 0.087 0.162 0.078 0.000 0.000 -0.000 3/14040 850.0 0.086 0.160 0.077 0.000 0.000 -0.000 3/14040 860.0 0.085 0.158 0.076 0.000 0.000 -0.000 3/14040 870.0 0.084 0.156 0.075 0.000 0.000 -0.000 3/14040 880.0 0.083 0.154 0.074 0.000 0.000 -0.000 3/14040 890.0 0.082 0.153 0.074 0.000 0.000 -0.000 3/14040 900.0 0.081 0.151 0.073 0.000 0.000 -0.000 3/14040 910.0 0.080 0.149 0.072 0.000 0.000 -0.000 3/14040 920.0 0.079 0.148 0.071 0.000 0.000 -0.000 3/14040 930.0 0.079 0.146 0.070 0.000 0.000 -0.000 3/14040 940.0 0.078 0.145 0.070 0.000 0.000 -0.000 3/14040 950.0 0.077 0.143 0.069 0.000 0.000 -0.000 3/14040 960.0 0.076 0.142 0.068 0.000 0.000 -0.000 3/14040 970.0 0.075 0.140 0.068 0.000 0.000 -0.000 3/14040 980.0 0.075 0.139 0.067 0.000 0.000 -0.000 3/14040 990.0 0.074 0.137 0.066 0.000 0.000 -0.000 3/14040 1000.0 0.073 0.136 0.065 0.000 0.000 -0.000 3/14040 Thermal conductivity related properties were written into "kappa-m6133.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:55:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|